REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gnv_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPXXXXXXXL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 M N 3.446 123.002 119.600 -0.074 0.000 2.249 2 M HA 0.329 4.809 4.480 0.000 0.000 0.351 2 M C 1.921 178.102 176.300 -0.198 0.000 1.180 2 M CA -0.161 55.077 55.300 -0.102 0.000 1.127 2 M CB 1.033 33.587 32.600 -0.078 0.000 1.546 2 M HN 1.060 nan 8.290 nan 0.000 0.461 3 S N 2.325 117.850 115.700 -0.292 0.000 2.368 3 S HA -0.081 4.389 4.470 0.000 0.000 0.225 3 S C 0.178 174.368 174.600 -0.684 0.000 1.030 3 S CA 0.992 58.914 58.200 -0.462 0.000 0.999 3 S CB -0.189 62.700 63.200 -0.519 0.000 0.844 3 S HN 0.644 nan 8.310 nan 0.000 0.459 4 Y N 0.040 120.155 120.300 -0.308 0.000 2.553 4 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 4 Y C -0.194 175.351 175.900 -0.592 0.000 1.019 4 Y CA -0.999 56.780 58.100 -0.535 0.000 1.032 4 Y CB 2.183 40.160 38.460 -0.804 0.000 1.284 4 Y HN -0.104 nan 8.280 nan 0.000 0.466 5 T N 1.043 115.272 114.554 -0.541 0.000 2.876 5 T HA 0.426 4.776 4.350 0.000 0.000 0.289 5 T C -1.551 172.814 174.700 -0.557 0.000 1.014 5 T CA -0.864 60.984 62.100 -0.419 0.000 0.986 5 T CB 0.739 69.513 68.868 -0.157 0.000 1.021 5 T HN 0.461 nan 8.240 nan 0.000 0.458 6 W N 1.253 122.607 121.300 0.091 0.000 2.656 6 W HA 0.394 5.054 4.660 0.000 0.000 0.327 6 W C 1.514 178.063 176.519 0.049 0.000 1.041 6 W CA -0.978 56.407 57.345 0.067 0.000 1.229 6 W CB 1.159 30.644 29.460 0.042 0.000 1.397 6 W HN 0.826 nan 8.180 nan 0.000 0.479 7 T N -1.596 113.126 114.554 0.279 0.000 2.985 7 T HA 0.228 4.578 4.350 0.000 0.000 0.266 7 T C 1.540 176.328 174.700 0.147 0.000 1.076 7 T CA 1.233 63.434 62.100 0.168 0.000 1.135 7 T CB -0.145 68.801 68.868 0.130 0.000 0.890 7 T HN 1.178 nan 8.240 nan 0.000 0.480 8 G N 1.125 110.025 108.800 0.167 0.000 2.253 8 G HA2 0.058 4.018 3.960 0.000 0.000 0.209 8 G HA3 0.058 4.018 3.960 0.000 0.000 0.209 8 G C 0.357 175.289 174.900 0.054 0.000 0.997 8 G CA -0.124 45.029 45.100 0.088 0.000 0.640 8 G HN 1.119 nan 8.290 nan 0.000 0.496 9 A N 1.032 123.896 122.820 0.074 0.000 2.498 9 A HA 0.627 4.947 4.320 0.000 0.000 0.239 9 A C 0.840 178.441 177.584 0.029 0.000 1.068 9 A CA 0.271 52.337 52.037 0.049 0.000 0.766 9 A CB 0.133 19.168 19.000 0.059 0.000 1.003 9 A HN 0.908 nan 8.150 nan 0.000 0.497 10 L N 1.767 122.990 121.223 0.000 0.000 2.453 10 L HA 0.288 4.629 4.340 0.000 0.000 0.261 10 L C 0.158 177.014 176.870 -0.024 0.000 1.179 10 L CA -0.358 54.462 54.840 -0.033 0.000 0.813 10 L CB 0.519 42.559 42.059 -0.031 0.000 1.110 10 L HN 0.555 nan 8.230 nan 0.000 0.466 11 I N 1.438 121.975 120.570 -0.056 0.000 2.347 11 I HA 0.071 4.241 4.170 0.000 0.000 0.294 11 I C 0.482 176.589 176.117 -0.016 0.000 1.090 11 I CA 0.011 61.291 61.300 -0.034 0.000 1.314 11 I CB 0.540 38.499 38.000 -0.067 0.000 1.423 11 I HN 0.663 nan 8.210 nan 0.000 0.503 12 T N 5.020 119.576 114.554 0.003 0.000 2.929 12 T HA 0.629 4.979 4.350 0.000 0.000 0.284 12 T C -2.390 172.325 174.700 0.024 0.000 1.014 12 T CA -1.847 60.260 62.100 0.010 0.000 1.051 12 T CB 1.987 70.862 68.868 0.011 0.000 1.028 12 T HN 0.243 nan 8.240 nan 0.000 0.485 13 P HA 0.409 nan 4.420 nan 0.000 0.297 13 P C 0.329 177.651 177.300 0.037 0.000 1.307 13 P CA -0.694 62.430 63.100 0.040 0.000 0.773 13 P CB 0.857 32.581 31.700 0.040 0.000 1.265 14 C N -2.938 116.387 119.300 0.042 0.000 2.426 14 C HA 0.670 5.130 4.460 0.000 0.000 0.436 14 C C 1.444 176.453 174.990 0.032 0.000 1.380 14 C CA 0.220 59.258 59.018 0.035 0.000 2.446 14 C CB -0.838 26.924 27.740 0.037 0.000 2.794 14 C HN 0.606 nan 8.230 nan 0.000 0.559 15 A N 1.583 124.426 122.820 0.038 0.000 2.313 15 A HA 0.680 5.000 4.320 0.000 0.000 0.261 15 A C 0.656 178.266 177.584 0.044 0.000 1.090 15 A CA 0.528 52.588 52.037 0.039 0.000 0.807 15 A CB -0.324 18.703 19.000 0.044 0.000 1.055 15 A HN 1.116 nan 8.150 nan 0.000 0.492 16 A N 0.360 123.206 122.820 0.044 0.000 2.429 16 A HA 0.486 4.806 4.320 0.000 0.000 0.242 16 A C 0.091 177.716 177.584 0.068 0.000 1.088 16 A CA 0.064 52.132 52.037 0.050 0.000 0.784 16 A CB -0.041 18.986 19.000 0.046 0.000 1.038 16 A HN 0.768 nan 8.150 nan 0.000 0.501 17 E N 0.539 120.787 120.200 0.080 0.000 2.244 17 E HA 0.361 4.711 4.350 0.000 0.000 0.260 17 E C -1.460 175.225 176.600 0.141 0.000 0.884 17 E CA -0.689 55.776 56.400 0.107 0.000 0.777 17 E CB 1.596 31.351 29.700 0.091 0.000 1.197 17 E HN 0.573 nan 8.360 nan 0.000 0.416 18 E N 1.012 121.333 120.200 0.202 0.000 2.313 18 E HA 0.119 4.469 4.350 0.000 0.000 0.276 18 E C 0.284 177.117 176.600 0.388 0.000 1.031 18 E CA 0.063 56.627 56.400 0.273 0.000 0.857 18 E CB 1.015 30.878 29.700 0.272 0.000 1.040 18 E HN 0.531 nan 8.360 nan 0.000 0.408 19 S N 1.714 117.635 115.700 0.367 0.000 2.632 19 S HA 0.331 4.801 4.470 0.000 0.000 0.237 19 S C 0.243 175.135 174.600 0.487 0.000 1.037 19 S CA -0.373 58.039 58.200 0.352 0.000 1.009 19 S CB 0.458 63.791 63.200 0.222 0.000 0.974 19 S HN 0.234 nan 8.310 nan 0.000 0.544 20 K N 0.666 121.383 120.400 0.528 0.000 2.512 20 K HA 0.569 4.889 4.320 0.000 0.000 0.263 20 K C -1.248 175.448 176.600 0.161 0.000 0.966 20 K CA -0.791 55.759 56.287 0.439 0.000 0.851 20 K CB 1.858 34.501 32.500 0.238 0.000 1.395 20 K HN 0.046 nan 8.250 nan 0.000 0.440 21 L N 2.806 124.079 121.223 0.084 0.000 2.485 21 L HA 0.153 4.493 4.340 0.000 0.000 0.275 21 L C -1.699 175.067 176.870 -0.174 0.000 1.207 21 L CA -1.394 53.320 54.840 -0.209 0.000 0.855 21 L CB -0.367 41.672 42.059 -0.034 0.000 1.114 21 L HN 0.446 nan 8.230 nan 0.000 0.485 31 L N 0.474 121.727 121.223 0.050 0.000 2.406 31 L HA 0.697 5.037 4.340 0.000 0.000 0.272 31 L C 0.972 177.865 176.870 0.038 0.000 0.980 31 L CA -0.368 54.510 54.840 0.063 0.000 0.831 31 L CB 1.767 43.875 42.059 0.082 0.000 1.253 31 L HN 0.032 nan 8.230 nan 0.000 0.406 32 R N 0.589 121.063 120.500 -0.043 0.000 2.080 32 R HA 0.112 4.452 4.340 0.000 0.000 0.222 32 R C 0.185 176.325 176.300 -0.267 0.000 1.107 32 R CA 1.008 57.011 56.100 -0.163 0.000 0.980 32 R CB -0.136 29.970 30.300 -0.323 0.000 0.879 32 R HN 0.594 nan 8.270 nan 0.000 0.439 33 H N 1.156 120.176 119.070 -0.083 0.000 2.998 33 H HA 0.043 4.599 4.556 0.000 0.000 0.241 33 H C 0.940 176.187 175.328 -0.134 0.000 1.852 33 H CA -0.011 55.930 56.048 -0.178 0.000 1.419 33 H CB -0.143 29.571 29.762 -0.079 0.000 1.793 33 H HN 0.398 nan 8.280 nan 0.000 0.553 34 H N 0.578 119.728 119.070 0.133 0.000 2.387 34 H HA -0.142 4.415 4.556 0.000 0.000 0.299 34 H C 0.862 176.284 175.328 0.158 0.000 1.090 34 H CA 1.202 57.327 56.048 0.128 0.000 1.332 34 H CB -0.067 29.744 29.762 0.082 0.000 1.386 34 H HN 0.550 nan 8.280 nan 0.000 0.516 35 N N 0.512 119.312 118.700 0.166 0.000 2.272 35 N HA -0.134 4.606 4.740 0.000 0.000 0.185 35 N C 1.787 177.406 175.510 0.181 0.000 1.014 35 N CA 1.026 54.199 53.050 0.204 0.000 0.870 35 N CB -0.148 38.415 38.487 0.126 0.000 0.975 35 N HN 0.156 nan 8.380 nan 0.000 0.433 36 M N 0.661 120.354 119.600 0.155 0.000 2.446 36 M HA -0.012 4.468 4.480 0.000 0.000 0.263 36 M C -0.231 176.212 176.300 0.239 0.000 1.066 36 M CA 0.791 56.184 55.300 0.155 0.000 1.087 36 M CB 0.399 33.070 32.600 0.117 0.000 1.406 36 M HN -0.174 nan 8.290 nan 0.000 0.459 37 V N 0.544 120.622 119.914 0.273 0.000 2.532 37 V HA 0.422 4.542 4.120 0.000 0.000 0.295 37 V C -0.869 175.464 176.094 0.399 0.000 1.041 37 V CA -0.757 61.717 62.300 0.290 0.000 0.926 37 V CB 1.253 33.249 31.823 0.288 0.000 0.992 37 V HN 0.340 nan 8.190 nan 0.000 0.457 38 Y N 1.863 122.252 120.300 0.149 0.000 2.552 38 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 38 Y C -0.547 175.279 175.900 -0.123 0.000 1.094 38 Y CA -1.341 56.822 58.100 0.105 0.000 1.028 38 Y CB 1.228 39.753 38.460 0.109 0.000 1.321 38 Y HN 0.733 nan 8.280 nan 0.000 0.456 39 A N 2.079 124.753 122.820 -0.243 0.000 2.317 39 A HA 0.689 5.009 4.320 0.000 0.000 0.327 39 A C 0.084 177.656 177.584 -0.019 0.000 1.178 39 A CA -0.320 51.427 52.037 -0.483 0.000 0.817 39 A CB 0.345 18.805 19.000 -0.900 0.000 1.189 39 A HN 1.083 nan 8.150 nan 0.000 0.489 40 T N 0.180 114.746 114.554 0.019 0.000 2.898 40 T HA 0.539 4.889 4.350 0.000 0.000 0.301 40 T C 0.429 175.177 174.700 0.081 0.000 1.049 40 T CA 0.378 62.570 62.100 0.153 0.000 1.095 40 T CB 0.729 69.716 68.868 0.199 0.000 0.976 40 T HN 1.382 nan 8.240 nan 0.000 0.539 41 T N -1.534 113.076 114.554 0.092 0.000 2.804 41 T HA 0.463 4.813 4.350 0.000 0.000 0.290 41 T C 1.308 176.039 174.700 0.052 0.000 1.099 41 T CA -0.567 61.575 62.100 0.069 0.000 1.011 41 T CB 1.158 70.072 68.868 0.077 0.000 1.291 41 T HN 0.363 nan 8.240 nan 0.000 0.523 42 S N -0.222 115.502 115.700 0.040 0.000 2.407 42 S HA -0.144 4.326 4.470 0.000 0.000 0.235 42 S C 1.995 176.598 174.600 0.005 0.000 1.036 42 S CA 1.467 59.678 58.200 0.019 0.000 1.013 42 S CB -0.519 62.691 63.200 0.018 0.000 0.820 42 S HN 0.651 nan 8.310 nan 0.000 0.476 43 R N 1.053 121.562 120.500 0.015 0.000 2.249 43 R HA -0.047 4.293 4.340 0.000 0.000 0.230 43 R C 1.909 178.204 176.300 -0.009 0.000 1.121 43 R CA 1.376 57.478 56.100 0.004 0.000 0.997 43 R CB -0.177 30.132 30.300 0.015 0.000 0.867 43 R HN 0.480 nan 8.270 nan 0.000 0.465 44 S N -1.556 114.143 115.700 -0.002 0.000 2.575 44 S HA 0.294 4.764 4.470 0.000 0.000 0.237 44 S C 1.419 176.000 174.600 -0.032 0.000 0.975 44 S CA -0.007 58.186 58.200 -0.013 0.000 0.960 44 S CB 1.138 64.345 63.200 0.012 0.000 0.822 44 S HN 0.248 nan 8.310 nan 0.000 0.472 45 A N 2.834 125.624 122.820 -0.050 0.000 1.873 45 A HA -0.010 4.310 4.320 0.000 0.000 0.215 45 A C 2.455 179.945 177.584 -0.156 0.000 1.186 45 A CA 1.675 53.658 52.037 -0.089 0.000 0.616 45 A CB -1.355 17.588 19.000 -0.094 0.000 0.823 45 A HN 0.910 nan 8.150 nan 0.000 0.442 46 S N -0.192 115.408 115.700 -0.167 0.000 2.402 46 S HA -0.175 4.295 4.470 0.000 0.000 0.233 46 S C 1.664 176.171 174.600 -0.155 0.000 1.030 46 S CA 1.725 59.798 58.200 -0.210 0.000 1.003 46 S CB -0.564 62.538 63.200 -0.164 0.000 0.813 46 S HN 0.224 nan 8.310 nan 0.000 0.477 47 L N 1.557 122.722 121.223 -0.097 0.000 2.056 47 L HA 0.185 4.525 4.340 0.000 0.000 0.207 47 L C 2.845 179.686 176.870 -0.048 0.000 1.078 47 L CA 1.548 56.352 54.840 -0.060 0.000 0.749 47 L CB -1.169 40.865 42.059 -0.041 0.000 0.901 47 L HN 0.288 nan 8.230 nan 0.000 0.433 48 R N 0.081 120.548 120.500 -0.055 0.000 2.081 48 R HA -0.150 4.190 4.340 0.000 0.000 0.235 48 R C 2.207 178.477 176.300 -0.049 0.000 1.131 48 R CA 1.505 57.586 56.100 -0.031 0.000 0.960 48 R CB -0.474 29.810 30.300 -0.025 0.000 0.856 48 R HN 0.470 nan 8.270 nan 0.000 0.436 49 Q N 0.008 119.712 119.800 -0.160 0.000 2.152 49 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 49 Q C 1.772 177.757 176.000 -0.025 0.000 0.985 49 Q CA 1.689 57.351 55.803 -0.235 0.000 0.863 49 Q CB -0.098 28.231 28.738 -0.683 0.000 0.904 49 Q HN 0.193 nan 8.270 nan 0.000 0.422 50 K N 1.237 121.623 120.400 -0.023 0.000 2.002 50 K HA -0.118 4.202 4.320 0.000 0.000 0.209 50 K C 1.878 178.567 176.600 0.149 0.000 1.048 50 K CA 1.278 57.606 56.287 0.068 0.000 0.930 50 K CB -0.343 32.176 32.500 0.032 0.000 0.714 50 K HN 0.207 nan 8.250 nan 0.000 0.438 51 K N 0.641 121.113 120.400 0.120 0.000 2.103 51 K HA -0.082 4.238 4.320 0.000 0.000 0.207 51 K C 2.031 178.824 176.600 0.323 0.000 1.048 51 K CA 0.936 57.325 56.287 0.170 0.000 0.930 51 K CB -0.163 32.404 32.500 0.111 0.000 0.716 51 K HN -0.090 nan 8.250 nan 0.000 0.444 52 V N 1.279 121.359 119.914 0.276 0.000 3.541 52 V HA -0.032 4.088 4.120 0.000 0.000 0.267 52 V C 0.053 176.304 176.094 0.261 0.000 1.213 52 V CA 0.871 63.356 62.300 0.307 0.000 1.149 52 V CB 0.336 32.256 31.823 0.160 0.000 0.822 52 V HN 0.190 nan 8.190 nan 0.000 0.462 53 T N 3.102 117.854 114.554 0.329 0.000 2.801 53 T HA 0.615 4.965 4.350 0.000 0.000 0.306 53 T C -0.780 174.092 174.700 0.286 0.000 1.020 53 T CA -0.160 62.099 62.100 0.266 0.000 0.948 53 T CB 0.262 69.394 68.868 0.440 0.000 0.962 53 T HN 0.337 nan 8.240 nan 0.000 0.465 54 F N -0.184 119.861 119.950 0.158 0.000 2.773 54 F HA 0.676 5.203 4.527 0.000 0.000 0.314 54 F C -0.847 174.988 175.800 0.058 0.000 1.160 54 F CA -1.671 56.386 58.000 0.095 0.000 0.920 54 F CB 0.599 39.646 39.000 0.079 0.000 1.323 54 F HN 0.228 nan 8.300 nan 0.000 0.457 55 D N 0.285 120.844 120.400 0.266 0.000 2.344 55 D HA 0.535 5.175 4.640 0.000 0.000 0.244 55 D C -0.997 175.444 176.300 0.234 0.000 1.134 55 D CA 0.047 54.137 54.000 0.150 0.000 0.930 55 D CB 0.870 41.735 40.800 0.108 0.000 1.175 55 D HN 0.610 nan 8.370 nan 0.000 0.437 56 R N 1.716 122.287 120.500 0.118 0.000 2.502 56 R HA 0.460 4.800 4.340 0.000 0.000 0.300 56 R C -1.043 175.290 176.300 0.054 0.000 0.984 56 R CA -0.706 55.465 56.100 0.119 0.000 0.882 56 R CB 1.343 31.690 30.300 0.080 0.000 1.180 56 R HN 0.328 nan 8.270 nan 0.000 0.444 57 L N 2.436 123.688 121.223 0.048 0.000 2.325 57 L HA 0.528 4.868 4.340 0.000 0.000 0.278 57 L C -0.647 176.229 176.870 0.010 0.000 1.023 57 L CA -0.245 54.606 54.840 0.018 0.000 0.811 57 L CB 1.792 43.859 42.059 0.013 0.000 1.249 57 L HN 0.708 nan 8.230 nan 0.000 0.431 58 Q N 2.509 122.304 119.800 -0.009 0.000 2.263 58 Q HA 0.529 4.869 4.340 0.000 0.000 0.266 58 Q C -1.917 174.063 176.000 -0.032 0.000 1.002 58 Q CA -0.457 55.334 55.803 -0.020 0.000 0.790 58 Q CB 2.479 31.190 28.738 -0.045 0.000 1.272 58 Q HN 0.428 nan 8.270 nan 0.000 0.435 59 V N 5.402 125.310 119.914 -0.009 0.000 2.407 59 V HA 0.447 4.567 4.120 0.000 0.000 0.291 59 V C -0.253 175.858 176.094 0.029 0.000 1.018 59 V CA -0.661 61.633 62.300 -0.010 0.000 0.842 59 V CB 1.308 33.129 31.823 -0.003 0.000 0.996 59 V HN 0.726 nan 8.190 nan 0.000 0.426 60 L N 4.983 126.154 121.223 -0.087 0.000 2.357 60 L HA 0.727 5.068 4.340 0.000 0.000 0.273 60 L C -0.144 176.726 176.870 -0.000 0.000 1.080 60 L CA -0.380 54.342 54.840 -0.196 0.000 0.803 60 L CB 1.529 43.316 42.059 -0.454 0.000 1.174 60 L HN 0.790 nan 8.230 nan 0.000 0.443 61 D N -1.061 119.402 120.400 0.106 0.000 2.732 61 D HA 0.161 4.801 4.640 0.000 0.000 0.292 61 D C 0.047 176.401 176.300 0.091 0.000 1.135 61 D CA -0.598 53.473 54.000 0.118 0.000 1.071 61 D CB 0.747 41.658 40.800 0.185 0.000 1.457 61 D HN 0.289 nan 8.370 nan 0.000 0.547 62 D N -0.963 119.433 120.400 -0.007 0.000 2.149 62 D HA -0.163 4.477 4.640 0.000 0.000 0.198 62 D C 1.685 177.953 176.300 -0.053 0.000 0.990 62 D CA 1.277 55.234 54.000 -0.072 0.000 0.839 62 D CB -0.184 40.515 40.800 -0.168 0.000 0.948 62 D HN 0.413 nan 8.370 nan 0.000 0.460 63 H N -0.942 118.193 119.070 0.108 0.000 2.353 63 H HA -0.137 4.419 4.556 0.000 0.000 0.300 63 H C 1.989 177.359 175.328 0.070 0.000 1.090 63 H CA 0.960 57.068 56.048 0.100 0.000 1.327 63 H CB -0.587 29.265 29.762 0.149 0.000 1.383 63 H HN 0.312 nan 8.280 nan 0.000 0.508 64 Y N 2.019 122.340 120.300 0.036 0.000 2.181 64 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 64 Y C 2.630 178.462 175.900 -0.113 0.000 1.146 64 Y CA 1.387 59.370 58.100 -0.195 0.000 1.164 64 Y CB 0.019 38.197 38.460 -0.470 0.000 0.982 64 Y HN -0.043 nan 8.280 nan 0.000 0.515 65 R N 0.026 120.603 120.500 0.129 0.000 2.066 65 R HA -0.147 4.193 4.340 0.000 0.000 0.232 65 R C 1.820 178.106 176.300 -0.023 0.000 1.131 65 R CA 1.447 57.577 56.100 0.051 0.000 0.955 65 R CB -0.545 29.796 30.300 0.070 0.000 0.851 65 R HN 0.362 nan 8.270 nan 0.000 0.432 66 D N 0.556 120.955 120.400 -0.001 0.000 2.127 66 D HA -0.168 4.472 4.640 0.000 0.000 0.190 66 D C 1.988 178.273 176.300 -0.026 0.000 1.000 66 D CA 1.384 55.384 54.000 0.000 0.000 0.839 66 D CB -0.396 40.428 40.800 0.039 0.000 0.955 66 D HN -0.011 nan 8.370 nan 0.000 0.446 67 V N 1.181 121.064 119.914 -0.052 0.000 2.490 67 V HA -0.195 3.925 4.120 0.000 0.000 0.250 67 V C 2.555 178.579 176.094 -0.117 0.000 1.061 67 V CA 0.962 63.213 62.300 -0.083 0.000 1.064 67 V CB -0.393 31.350 31.823 -0.135 0.000 0.670 67 V HN 0.244 nan 8.190 nan 0.000 0.461 68 L N -0.207 120.896 121.223 -0.201 0.000 1.994 68 L HA -0.224 4.116 4.340 0.000 0.000 0.208 68 L C 2.689 179.503 176.870 -0.094 0.000 1.071 68 L CA 1.967 56.688 54.840 -0.198 0.000 0.745 68 L CB -0.315 41.597 42.059 -0.243 0.000 0.892 68 L HN 0.301 nan 8.230 nan 0.000 0.431 69 K N -0.234 120.128 120.400 -0.064 0.000 2.063 69 K HA -0.228 4.092 4.320 0.000 0.000 0.208 69 K C 1.863 178.450 176.600 -0.023 0.000 1.048 69 K CA 1.850 58.116 56.287 -0.034 0.000 0.928 69 K CB -0.139 32.348 32.500 -0.021 0.000 0.713 69 K HN 0.458 nan 8.250 nan 0.000 0.442 70 E N 0.581 120.772 120.200 -0.016 0.000 2.077 70 E HA -0.161 4.189 4.350 0.000 0.000 0.193 70 E C 2.063 178.667 176.600 0.007 0.000 0.989 70 E CA 1.275 57.678 56.400 0.004 0.000 0.800 70 E CB -0.093 29.619 29.700 0.019 0.000 0.746 70 E HN 0.282 nan 8.360 nan 0.000 0.452 71 M N 0.605 120.209 119.600 0.006 0.000 2.159 71 M HA -0.186 4.294 4.480 0.000 0.000 0.263 71 M C 2.095 178.378 176.300 -0.028 0.000 1.063 71 M CA 1.478 56.778 55.300 -0.001 0.000 1.110 71 M CB -0.128 32.473 32.600 0.001 0.000 1.374 71 M HN -0.049 nan 8.290 nan 0.000 0.411 72 K N 0.103 120.484 120.400 -0.032 0.000 2.155 72 K HA -0.014 4.306 4.320 0.000 0.000 0.203 72 K C 2.111 178.699 176.600 -0.020 0.000 1.052 72 K CA 1.185 57.453 56.287 -0.030 0.000 0.948 72 K CB -0.170 32.310 32.500 -0.032 0.000 0.728 72 K HN 0.283 nan 8.250 nan 0.000 0.448 73 A N 1.935 124.746 122.820 -0.015 0.000 1.933 73 A HA -0.164 4.156 4.320 0.000 0.000 0.218 73 A C 1.866 179.442 177.584 -0.012 0.000 1.175 73 A CA 1.363 53.394 52.037 -0.010 0.000 0.628 73 A CB -0.154 18.843 19.000 -0.005 0.000 0.814 73 A HN 0.087 nan 8.150 nan 0.000 0.444 74 K N -0.243 120.147 120.400 -0.017 0.000 2.057 74 K HA -0.009 4.312 4.320 0.000 0.000 0.206 74 K C 2.250 178.830 176.600 -0.035 0.000 1.050 74 K CA 1.161 57.433 56.287 -0.026 0.000 0.935 74 K CB -0.543 31.936 32.500 -0.035 0.000 0.715 74 K HN 0.432 nan 8.250 nan 0.000 0.439 75 A N 1.377 124.176 122.820 -0.035 0.000 2.019 75 A HA -0.107 4.213 4.320 0.000 0.000 0.219 75 A C 2.156 179.731 177.584 -0.015 0.000 1.164 75 A CA 1.584 53.603 52.037 -0.029 0.000 0.644 75 A CB -0.424 18.564 19.000 -0.019 0.000 0.805 75 A HN 0.199 nan 8.150 nan 0.000 0.449 76 S N -1.011 114.682 115.700 -0.012 0.000 2.547 76 S HA -0.076 4.394 4.470 0.000 0.000 0.235 76 S C 1.739 176.334 174.600 -0.008 0.000 0.980 76 S CA 1.338 59.535 58.200 -0.006 0.000 0.941 76 S CB -0.312 62.885 63.200 -0.005 0.000 0.763 76 S HN 0.657 nan 8.310 nan 0.000 0.532 77 T N 1.516 116.062 114.554 -0.014 0.000 3.088 77 T HA 0.149 4.499 4.350 0.000 0.000 0.259 77 T C 0.439 175.129 174.700 -0.017 0.000 1.122 77 T CA 0.239 62.330 62.100 -0.015 0.000 1.095 77 T CB 0.025 68.880 68.868 -0.020 0.000 0.930 77 T HN 0.044 nan 8.240 nan 0.000 0.508 78 V N 2.287 122.189 119.914 -0.019 0.000 2.481 78 V HA 0.422 4.543 4.120 0.000 0.000 0.286 78 V C -0.040 176.047 176.094 -0.013 0.000 1.042 78 V CA -0.818 61.468 62.300 -0.023 0.000 0.928 78 V CB 1.558 33.361 31.823 -0.033 0.000 0.986 78 V HN 0.125 nan 8.190 nan 0.000 0.462 79 K N 3.667 124.059 120.400 -0.012 0.000 2.425 79 K HA 0.712 5.032 4.320 0.000 0.000 0.259 79 K C -0.462 176.134 176.600 -0.006 0.000 0.978 79 K CA -0.418 55.867 56.287 -0.005 0.000 0.883 79 K CB 1.194 33.693 32.500 -0.001 0.000 1.110 79 K HN 0.832 nan 8.250 nan 0.000 0.436 80 A N 4.929 127.748 122.820 -0.001 0.000 2.274 80 A HA 0.294 4.614 4.320 0.000 0.000 0.309 80 A C -0.535 177.058 177.584 0.015 0.000 1.226 80 A CA -0.714 51.322 52.037 -0.001 0.000 0.853 80 A CB 0.364 19.360 19.000 -0.008 0.000 1.146 80 A HN 0.860 nan 8.150 nan 0.000 0.518 81 K N 2.398 122.809 120.400 0.018 0.000 2.098 81 K HA 0.582 4.902 4.320 0.000 0.000 0.261 81 K C -0.918 175.702 176.600 0.034 0.000 0.987 81 K CA -0.681 55.621 56.287 0.024 0.000 0.916 81 K CB 1.017 33.529 32.500 0.020 0.000 1.039 81 K HN 0.417 nan 8.250 nan 0.000 0.455 82 L N 3.495 124.735 121.223 0.028 0.000 2.290 82 L HA 0.249 4.590 4.340 0.000 0.000 0.284 82 L C -0.960 175.899 176.870 -0.018 0.000 1.078 82 L CA -0.513 54.339 54.840 0.021 0.000 0.815 82 L CB 0.684 42.757 42.059 0.023 0.000 1.162 82 L HN 0.655 nan 8.230 nan 0.000 0.435 83 L N 3.985 125.191 121.223 -0.029 0.000 2.397 83 L HA 0.356 4.696 4.340 0.000 0.000 0.271 83 L C 0.641 177.424 176.870 -0.145 0.000 1.148 83 L CA 0.557 55.359 54.840 -0.063 0.000 0.825 83 L CB 1.154 43.182 42.059 -0.052 0.000 1.117 83 L HN 0.889 nan 8.230 nan 0.000 0.456 84 S N 2.773 118.393 115.700 -0.134 0.000 2.624 84 S HA 0.322 4.792 4.470 0.000 0.000 0.263 84 S C 1.422 175.910 174.600 -0.187 0.000 1.287 84 S CA -0.595 57.504 58.200 -0.169 0.000 0.990 84 S CB 0.484 63.611 63.200 -0.121 0.000 0.950 84 S HN 0.488 nan 8.310 nan 0.000 0.561 85 I N 0.746 121.195 120.570 -0.202 0.000 2.142 85 I HA -0.164 4.006 4.170 0.000 0.000 0.240 85 I C 2.903 178.936 176.117 -0.140 0.000 1.078 85 I CA 1.435 62.624 61.300 -0.185 0.000 1.343 85 I CB -0.580 37.312 38.000 -0.180 0.000 1.046 85 I HN 0.768 nan 8.210 nan 0.000 0.405 86 E N 1.026 121.154 120.200 -0.119 0.000 2.082 86 E HA -0.331 4.019 4.350 0.000 0.000 0.215 86 E C 2.046 178.584 176.600 -0.104 0.000 1.048 86 E CA 2.376 58.718 56.400 -0.097 0.000 0.869 86 E CB -0.280 29.372 29.700 -0.080 0.000 0.773 86 E HN 0.573 nan 8.360 nan 0.000 0.466 87 E N -0.045 120.089 120.200 -0.111 0.000 2.110 87 E HA -0.147 4.203 4.350 0.000 0.000 0.193 87 E C 1.951 178.445 176.600 -0.177 0.000 0.988 87 E CA 0.988 57.314 56.400 -0.124 0.000 0.804 87 E CB -0.141 29.495 29.700 -0.106 0.000 0.745 87 E HN 0.294 nan 8.360 nan 0.000 0.458 88 A N 0.466 123.181 122.820 -0.176 0.000 1.969 88 A HA -0.173 4.147 4.320 0.000 0.000 0.218 88 A C 2.298 179.782 177.584 -0.167 0.000 1.169 88 A CA 1.013 52.934 52.037 -0.193 0.000 0.635 88 A CB -0.700 18.206 19.000 -0.156 0.000 0.810 88 A HN 0.360 nan 8.150 nan 0.000 0.445 89 C N -0.423 118.796 119.300 -0.134 0.000 2.466 89 C HA 0.002 4.462 4.460 0.000 0.000 0.278 89 C C 2.476 177.398 174.990 -0.113 0.000 1.288 89 C CA 1.014 59.968 59.018 -0.107 0.000 1.722 89 C CB -0.592 27.095 27.740 -0.088 0.000 2.017 89 C HN 0.472 nan 8.230 nan 0.000 0.488 90 K N 1.044 121.377 120.400 -0.112 0.000 2.439 90 K HA 0.101 4.421 4.320 0.000 0.000 0.197 90 K C 1.444 177.981 176.600 -0.105 0.000 1.041 90 K CA 0.720 56.956 56.287 -0.085 0.000 0.970 90 K CB -0.451 32.011 32.500 -0.063 0.000 0.773 90 K HN 0.531 nan 8.250 nan 0.000 0.479 91 L N 0.922 122.019 121.223 -0.209 0.000 2.599 91 L HA 0.002 4.342 4.340 0.000 0.000 0.230 91 L C 0.301 177.029 176.870 -0.237 0.000 1.141 91 L CA 0.262 54.908 54.840 -0.323 0.000 0.877 91 L CB -0.137 41.596 42.059 -0.543 0.000 1.009 91 L HN -0.088 nan 8.230 nan 0.000 0.447 92 T N 1.762 116.211 114.554 -0.174 0.000 2.794 92 T HA 0.234 4.584 4.350 0.000 0.000 0.296 92 T C -2.357 172.185 174.700 -0.263 0.000 0.949 92 T CA -1.197 60.798 62.100 -0.176 0.000 1.101 92 T CB 1.064 69.851 68.868 -0.135 0.000 0.905 92 T HN -0.131 nan 8.240 nan 0.000 0.516 93 P HA 0.218 nan 4.420 nan 0.000 0.271 93 P C -2.031 174.948 177.300 -0.535 0.000 1.216 93 P CA -1.732 61.069 63.100 -0.500 0.000 0.771 93 P CB 0.222 31.769 31.700 -0.255 0.000 0.864 94 P HA -0.158 nan 4.420 nan 0.000 0.220 94 P C 0.451 177.420 177.300 -0.552 0.000 1.144 94 P CA 1.700 64.400 63.100 -0.667 0.000 0.800 94 P CB -0.158 31.039 31.700 -0.837 0.000 0.772 95 H N -2.522 116.437 119.070 -0.185 0.000 2.475 95 H HA 0.284 4.840 4.556 0.000 0.000 0.276 95 H C 0.477 175.735 175.328 -0.117 0.000 1.126 95 H CA -0.552 55.428 56.048 -0.114 0.000 1.023 95 H CB -0.152 29.564 29.762 -0.076 0.000 1.669 95 H HN 0.015 nan 8.280 nan 0.000 0.573 96 S N 1.008 116.663 115.700 -0.075 0.000 2.569 96 S HA 0.319 4.789 4.470 0.000 0.000 0.274 96 S C 0.702 175.259 174.600 -0.073 0.000 1.353 96 S CA -0.396 57.744 58.200 -0.099 0.000 1.023 96 S CB 0.392 63.521 63.200 -0.118 0.000 0.876 96 S HN 0.534 nan 8.310 nan 0.000 0.540 97 A N 4.420 127.167 122.820 -0.121 0.000 2.491 97 A HA 0.267 4.587 4.320 0.000 0.000 0.261 97 A C 0.604 178.174 177.584 -0.024 0.000 1.101 97 A CA -0.354 51.640 52.037 -0.072 0.000 0.772 97 A CB -0.292 18.631 19.000 -0.128 0.000 1.043 97 A HN 0.851 nan 8.150 nan 0.000 0.501 98 K N 2.233 122.618 120.400 -0.024 0.000 2.402 98 K HA 0.166 4.486 4.320 0.000 0.000 0.265 98 K C 0.342 176.877 176.600 -0.108 0.000 0.978 98 K CA 0.234 56.475 56.287 -0.075 0.000 0.913 98 K CB 0.227 32.690 32.500 -0.063 0.000 0.954 98 K HN 0.424 nan 8.250 nan 0.000 0.511 99 S N -0.088 115.429 115.700 -0.304 0.000 2.652 99 S HA 0.112 4.582 4.470 0.000 0.000 0.270 99 S C 0.770 175.250 174.600 -0.200 0.000 1.243 99 S CA -0.855 57.164 58.200 -0.302 0.000 0.999 99 S CB 0.853 63.534 63.200 -0.864 0.000 0.973 99 S HN 0.639 nan 8.310 nan 0.000 0.544 100 K N 2.033 122.365 120.400 -0.113 0.000 2.365 100 K HA -0.020 4.300 4.320 0.000 0.000 0.199 100 K C 0.324 176.671 176.600 -0.423 0.000 1.045 100 K CA 1.019 57.141 56.287 -0.275 0.000 0.962 100 K CB -0.275 31.981 32.500 -0.406 0.000 0.759 100 K HN 0.626 nan 8.250 nan 0.000 0.469 101 F N 0.990 120.800 119.950 -0.233 0.000 2.713 101 F HA 0.222 4.749 4.527 0.000 0.000 0.294 101 F C 1.091 176.886 175.800 -0.007 0.000 1.152 101 F CA -0.103 57.798 58.000 -0.165 0.000 1.385 101 F CB 0.002 38.778 39.000 -0.374 0.000 0.981 101 F HN 0.143 nan 8.300 nan 0.000 0.514 102 G N 0.795 109.611 108.800 0.027 0.000 2.246 102 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 102 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 102 G C -0.442 174.579 174.900 0.202 0.000 1.055 102 G CA 0.407 45.555 45.100 0.080 0.000 0.851 102 G HN 0.587 nan 8.290 nan 0.000 0.500 103 Y N -2.881 117.449 120.300 0.049 0.000 2.609 103 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 103 Y C 0.380 176.311 175.900 0.051 0.000 1.129 103 Y CA -1.204 56.924 58.100 0.046 0.000 1.040 103 Y CB 0.637 39.128 38.460 0.053 0.000 1.310 103 Y HN 0.635 nan 8.280 nan 0.000 0.460 104 G N -0.110 108.778 108.800 0.147 0.000 3.108 104 G HA2 0.539 4.499 3.960 0.000 0.000 0.268 104 G HA3 0.539 4.499 3.960 0.000 0.000 0.268 104 G C 0.175 175.140 174.900 0.107 0.000 1.361 104 G CA -0.769 44.361 45.100 0.050 0.000 1.047 104 G HN 1.179 nan 8.290 nan 0.000 0.540 105 A N -0.406 122.435 122.820 0.036 0.000 1.972 105 A HA -0.035 4.285 4.320 0.000 0.000 0.219 105 A C 2.118 179.694 177.584 -0.014 0.000 1.169 105 A CA 2.271 54.307 52.037 -0.001 0.000 0.635 105 A CB -0.482 18.477 19.000 -0.070 0.000 0.810 105 A HN 0.699 nan 8.150 nan 0.000 0.446 106 K N -0.535 119.864 120.400 -0.000 0.000 2.155 106 K HA -0.122 4.198 4.320 0.000 0.000 0.203 106 K C 0.868 177.473 176.600 0.009 0.000 1.052 106 K CA 1.489 57.766 56.287 -0.017 0.000 0.948 106 K CB -0.223 32.273 32.500 -0.006 0.000 0.728 106 K HN 0.290 nan 8.250 nan 0.000 0.448 107 D N 1.209 121.644 120.400 0.057 0.000 2.117 107 D HA -0.117 4.523 4.640 0.000 0.000 0.198 107 D C 2.137 178.455 176.300 0.030 0.000 0.982 107 D CA 1.110 55.146 54.000 0.060 0.000 0.828 107 D CB -0.161 40.720 40.800 0.135 0.000 0.967 107 D HN 0.091 nan 8.370 nan 0.000 0.464 108 V N 1.497 121.456 119.914 0.074 0.000 2.261 108 V HA -0.245 3.875 4.120 0.000 0.000 0.246 108 V C 2.515 178.593 176.094 -0.027 0.000 1.047 108 V CA 1.651 63.969 62.300 0.030 0.000 1.015 108 V CB -0.401 31.467 31.823 0.075 0.000 0.642 108 V HN 0.127 nan 8.190 nan 0.000 0.446 109 R N 0.395 120.871 120.500 -0.040 0.000 2.120 109 R HA -0.099 4.241 4.340 0.000 0.000 0.234 109 R C 1.759 178.030 176.300 -0.049 0.000 1.123 109 R CA 1.398 57.460 56.100 -0.063 0.000 0.975 109 R CB -0.352 29.891 30.300 -0.094 0.000 0.866 109 R HN 0.523 nan 8.270 nan 0.000 0.446 110 N N 0.797 119.475 118.700 -0.037 0.000 2.398 110 N HA 0.052 4.792 4.740 0.000 0.000 0.188 110 N C 0.156 175.642 175.510 -0.040 0.000 1.122 110 N CA 0.264 53.294 53.050 -0.033 0.000 0.866 110 N CB 0.169 38.643 38.487 -0.022 0.000 0.970 110 N HN 0.100 nan 8.380 nan 0.000 0.462 111 L N 0.684 121.876 121.223 -0.051 0.000 3.678 111 L HA -0.234 4.106 4.340 0.000 0.000 0.425 111 L C 0.278 177.108 176.870 -0.067 0.000 1.240 111 L CA 0.019 54.819 54.840 -0.066 0.000 0.876 111 L CB -2.571 39.450 42.059 -0.064 0.000 1.766 111 L HN 0.143 nan 8.230 nan 0.000 0.917 112 S N -2.240 113.421 115.700 -0.064 0.000 2.573 112 S HA 0.262 4.732 4.470 0.000 0.000 0.277 112 S C 1.424 175.968 174.600 -0.093 0.000 1.346 112 S CA 0.017 58.180 58.200 -0.062 0.000 1.034 112 S CB 1.682 64.857 63.200 -0.042 0.000 0.879 112 S HN 0.296 nan 8.310 nan 0.000 0.528 113 S N 1.625 117.282 115.700 -0.072 0.000 2.370 113 S HA -0.136 4.334 4.470 0.000 0.000 0.226 113 S C 1.928 176.464 174.600 -0.106 0.000 1.033 113 S CA 1.327 59.482 58.200 -0.076 0.000 1.011 113 S CB -0.526 62.646 63.200 -0.046 0.000 0.852 113 S HN 0.800 nan 8.310 nan 0.000 0.457 114 R N 1.163 121.599 120.500 -0.106 0.000 2.083 114 R HA -0.114 4.226 4.340 0.000 0.000 0.237 114 R C 2.417 178.499 176.300 -0.363 0.000 1.137 114 R CA 1.474 57.492 56.100 -0.136 0.000 0.951 114 R CB -0.518 29.753 30.300 -0.049 0.000 0.851 114 R HN 0.389 nan 8.270 nan 0.000 0.434 115 A N 0.333 122.840 122.820 -0.521 0.000 1.902 115 A HA -0.135 4.185 4.320 0.000 0.000 0.217 115 A C 2.231 179.538 177.584 -0.461 0.000 1.181 115 A CA 1.783 53.274 52.037 -0.911 0.000 0.623 115 A CB -0.720 17.955 19.000 -0.542 0.000 0.818 115 A HN 0.384 nan 8.150 nan 0.000 0.443 116 V N -1.989 117.772 119.914 -0.254 0.000 2.719 116 V HA -0.108 4.012 4.120 0.000 0.000 0.252 116 V C 1.781 177.797 176.094 -0.130 0.000 1.065 116 V CA 2.010 64.211 62.300 -0.165 0.000 1.086 116 V CB -1.041 30.708 31.823 -0.123 0.000 0.700 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 N N 0.699 119.329 118.700 -0.118 0.000 2.043 117 N HA -0.195 4.545 4.740 0.000 0.000 0.193 117 N C 1.911 177.395 175.510 -0.044 0.000 1.037 117 N CA 2.266 55.277 53.050 -0.064 0.000 0.851 117 N CB -0.794 37.668 38.487 -0.041 0.000 1.027 117 N HN 0.805 nan 8.380 nan 0.000 0.422 118 H N 0.476 119.432 119.070 -0.190 0.000 2.299 118 H HA 0.019 4.575 4.556 0.000 0.000 0.302 118 H C 2.177 177.431 175.328 -0.125 0.000 1.078 118 H CA 1.178 57.115 56.048 -0.185 0.000 1.323 118 H CB -0.074 29.585 29.762 -0.171 0.000 1.381 118 H HN 0.095 nan 8.280 nan 0.000 0.498 119 I N 0.692 121.140 120.570 -0.203 0.000 2.113 119 I HA -0.345 3.825 4.170 0.000 0.000 0.242 119 I C 2.936 178.991 176.117 -0.104 0.000 1.064 119 I CA 1.529 62.727 61.300 -0.169 0.000 1.320 119 I CB -0.298 37.639 38.000 -0.104 0.000 1.028 119 I HN 0.234 nan 8.210 nan 0.000 0.406 120 R N 0.434 120.885 120.500 -0.081 0.000 2.117 120 R HA -0.193 4.147 4.340 0.000 0.000 0.243 120 R C 2.562 178.881 176.300 0.032 0.000 1.143 120 R CA 1.982 58.073 56.100 -0.015 0.000 0.968 120 R CB -0.319 29.960 30.300 -0.035 0.000 0.863 120 R HN 0.544 nan 8.270 nan 0.000 0.444 121 S N -0.527 115.145 115.700 -0.046 0.000 2.406 121 S HA -0.047 4.423 4.470 0.000 0.000 0.228 121 S C 2.009 176.562 174.600 -0.078 0.000 1.020 121 S CA 0.961 59.133 58.200 -0.046 0.000 0.965 121 S CB -0.167 63.004 63.200 -0.048 0.000 0.798 121 S HN 0.078 nan 8.310 nan 0.000 0.488 122 V N 0.730 120.539 119.914 -0.174 0.000 2.515 122 V HA -0.089 4.031 4.120 0.000 0.000 0.250 122 V C 2.167 178.250 176.094 -0.019 0.000 1.058 122 V CA 1.548 63.750 62.300 -0.164 0.000 1.064 122 V CB -0.998 30.649 31.823 -0.293 0.000 0.675 122 V HN 0.683 nan 8.190 nan 0.000 0.461 123 W N 1.316 122.534 121.300 -0.136 0.000 2.378 123 W HA -0.131 4.529 4.660 0.000 0.000 0.313 123 W C 2.327 178.805 176.519 -0.069 0.000 1.197 123 W CA 1.693 58.985 57.345 -0.089 0.000 1.304 123 W CB 0.011 29.425 29.460 -0.077 0.000 1.148 123 W HN 0.295 nan 8.180 nan 0.000 0.494 124 E N 0.367 120.603 120.200 0.060 0.000 2.153 124 E HA -0.238 4.112 4.350 0.000 0.000 0.194 124 E C 1.417 177.948 176.600 -0.114 0.000 0.988 124 E CA 1.772 58.154 56.400 -0.029 0.000 0.811 124 E CB -0.869 28.854 29.700 0.038 0.000 0.746 124 E HN 0.428 nan 8.360 nan 0.000 0.466 125 D N 0.082 120.421 120.400 -0.101 0.000 2.178 125 D HA -0.124 4.516 4.640 0.000 0.000 0.202 125 D C 1.758 177.966 176.300 -0.152 0.000 0.974 125 D CA 0.360 54.299 54.000 -0.102 0.000 0.841 125 D CB 0.118 40.873 40.800 -0.075 0.000 0.953 125 D HN -0.042 nan 8.370 nan 0.000 0.478 126 L N 0.316 121.397 121.223 -0.236 0.000 2.083 126 L HA -0.068 4.273 4.340 0.000 0.000 0.209 126 L C 2.161 178.850 176.870 -0.301 0.000 1.083 126 L CA 1.325 55.985 54.840 -0.299 0.000 0.752 126 L CB -0.765 41.017 42.059 -0.462 0.000 0.899 126 L HN 0.281 nan 8.230 nan 0.000 0.433 127 L N -1.574 119.443 121.223 -0.343 0.000 2.156 127 L HA -0.119 4.221 4.340 0.000 0.000 0.208 127 L C 2.238 179.023 176.870 -0.142 0.000 1.095 127 L CA 0.742 55.434 54.840 -0.248 0.000 0.770 127 L CB -0.283 41.634 42.059 -0.237 0.000 0.914 127 L HN 0.209 nan 8.230 nan 0.000 0.439 128 E N -0.591 119.537 120.200 -0.120 0.000 2.364 128 E HA -0.026 4.324 4.350 0.000 0.000 0.196 128 E C 0.147 176.708 176.600 -0.064 0.000 0.990 128 E CA 0.175 56.530 56.400 -0.074 0.000 0.886 128 E CB 0.452 30.119 29.700 -0.056 0.000 0.866 128 E HN 0.126 nan 8.360 nan 0.000 0.493 129 D N -1.431 118.922 120.400 -0.078 0.000 2.502 129 D HA 0.204 4.844 4.640 0.000 0.000 0.249 129 D C -0.107 176.149 176.300 -0.074 0.000 1.092 129 D CA -0.140 53.823 54.000 -0.063 0.000 0.839 129 D CB 1.869 42.637 40.800 -0.052 0.000 1.264 129 D HN -0.165 nan 8.370 nan 0.000 0.511 130 T N 2.563 117.083 114.554 -0.057 0.000 3.015 130 T HA 0.101 4.451 4.350 0.000 0.000 0.250 130 T C 1.076 175.748 174.700 -0.046 0.000 1.057 130 T CA 0.631 62.697 62.100 -0.056 0.000 1.066 130 T CB 0.532 69.374 68.868 -0.044 0.000 0.959 130 T HN 0.422 nan 8.240 nan 0.000 0.488 131 E N -0.282 119.897 120.200 -0.036 0.000 2.441 131 E HA 0.156 4.506 4.350 0.000 0.000 0.207 131 E C 0.002 176.593 176.600 -0.016 0.000 0.803 131 E CA 0.054 56.440 56.400 -0.024 0.000 1.240 131 E CB 0.765 30.454 29.700 -0.018 0.000 1.233 131 E HN 0.118 nan 8.360 nan 0.000 0.590 132 T N 4.656 119.200 114.554 -0.017 0.000 2.831 132 T HA 0.049 4.399 4.350 0.000 0.000 0.291 132 T C -2.543 172.155 174.700 -0.003 0.000 0.981 132 T CA -0.732 61.366 62.100 -0.003 0.000 1.174 132 T CB 0.430 69.296 68.868 -0.003 0.000 0.929 132 T HN -0.069 nan 8.240 nan 0.000 0.532 133 P HA 0.199 nan 4.420 nan 0.000 0.268 133 P C -0.145 177.150 177.300 -0.007 0.000 1.204 133 P CA -0.175 62.934 63.100 0.015 0.000 0.768 133 P CB 0.343 32.095 31.700 0.087 0.000 0.842 134 I N 2.278 122.824 120.570 -0.040 0.000 2.472 134 I HA 0.154 4.324 4.170 0.000 0.000 0.290 134 I C 0.975 177.068 176.117 -0.040 0.000 1.016 134 I CA -0.388 60.892 61.300 -0.033 0.000 1.348 134 I CB 0.683 38.651 38.000 -0.053 0.000 1.417 134 I HN 0.307 nan 8.210 nan 0.000 0.521 135 D N 3.932 124.325 120.400 -0.012 0.000 2.362 135 D HA 0.250 4.890 4.640 0.000 0.000 0.242 135 D C -0.498 175.770 176.300 -0.054 0.000 1.132 135 D CA 0.218 54.202 54.000 -0.028 0.000 0.907 135 D CB 0.854 41.655 40.800 0.002 0.000 1.195 135 D HN 0.614 nan 8.370 nan 0.000 0.429 136 T N -0.850 113.646 114.554 -0.097 0.000 2.903 136 T HA 0.586 4.936 4.350 0.000 0.000 0.299 136 T C -0.333 174.234 174.700 -0.221 0.000 1.093 136 T CA -0.986 61.021 62.100 -0.155 0.000 1.002 136 T CB 1.456 70.250 68.868 -0.123 0.000 1.127 136 T HN 0.224 nan 8.240 nan 0.000 0.488 137 T N 2.300 116.587 114.554 -0.445 0.000 2.907 137 T HA 0.631 4.982 4.350 0.000 0.000 0.284 137 T C -0.365 174.105 174.700 -0.383 0.000 1.004 137 T CA -0.665 61.154 62.100 -0.468 0.000 1.063 137 T CB 0.840 69.256 68.868 -0.754 0.000 0.992 137 T HN 0.730 nan 8.240 nan 0.000 0.483 138 I N 3.034 123.512 120.570 -0.152 0.000 2.436 138 I HA 0.508 4.678 4.170 0.000 0.000 0.289 138 I C -1.197 174.938 176.117 0.030 0.000 1.010 138 I CA -0.874 60.415 61.300 -0.018 0.000 1.098 138 I CB 1.006 39.052 38.000 0.076 0.000 1.266 138 I HN 0.393 nan 8.210 nan 0.000 0.434 139 M N 5.897 125.556 119.600 0.097 0.000 2.572 139 M HA 0.541 5.021 4.480 0.000 0.000 0.299 139 M C -0.427 175.934 176.300 0.101 0.000 1.205 139 M CA -0.578 54.794 55.300 0.120 0.000 0.876 139 M CB 1.888 34.618 32.600 0.217 0.000 1.728 139 M HN 0.603 nan 8.290 nan 0.000 0.458 140 A N 1.999 124.862 122.820 0.073 0.000 2.340 140 A HA 0.510 4.830 4.320 0.000 0.000 0.268 140 A C -0.231 177.398 177.584 0.076 0.000 1.100 140 A CA -0.389 51.685 52.037 0.063 0.000 0.803 140 A CB 0.466 19.491 19.000 0.041 0.000 1.043 140 A HN 0.770 nan 8.150 nan 0.000 0.488 141 K N 1.123 121.567 120.400 0.074 0.000 2.156 141 K HA 0.376 4.696 4.320 0.000 0.000 0.271 141 K C -0.208 176.413 176.600 0.035 0.000 0.995 141 K CA -0.168 56.155 56.287 0.061 0.000 0.890 141 K CB 1.038 33.581 32.500 0.072 0.000 1.073 141 K HN 0.621 nan 8.250 nan 0.000 0.454 142 S N 3.534 119.236 115.700 0.002 0.000 2.439 142 S HA 0.157 4.627 4.470 0.000 0.000 0.282 142 S C -1.049 173.465 174.600 -0.144 0.000 1.170 142 S CA -0.399 57.770 58.200 -0.052 0.000 1.054 142 S CB 0.185 63.362 63.200 -0.039 0.000 0.956 142 S HN 0.578 nan 8.310 nan 0.000 0.490 143 E N 2.826 122.902 120.200 -0.206 0.000 2.293 143 E HA 0.444 4.794 4.350 0.000 0.000 0.270 143 E C -1.273 174.879 176.600 -0.746 0.000 0.879 143 E CA -0.972 55.168 56.400 -0.433 0.000 0.756 143 E CB 2.084 31.581 29.700 -0.339 0.000 1.208 143 E HN 0.380 nan 8.360 nan 0.000 0.428 144 V N 3.189 122.509 119.914 -0.991 0.000 2.481 144 V HA 0.490 4.611 4.120 0.000 0.000 0.286 144 V C -0.707 174.637 176.094 -1.249 0.000 1.042 144 V CA -0.141 61.543 62.300 -1.027 0.000 0.928 144 V CB 0.171 31.494 31.823 -0.834 0.000 0.986 144 V HN 0.520 nan 8.190 nan 0.000 0.462 145 F N 1.958 121.495 119.950 -0.687 0.000 2.726 145 F HA 0.651 5.178 4.527 0.000 0.000 0.324 145 F C 0.122 175.686 175.800 -0.392 0.000 1.140 145 F CA -0.688 57.007 58.000 -0.509 0.000 0.964 145 F CB 1.221 39.922 39.000 -0.499 0.000 1.399 145 F HN 0.546 nan 8.300 nan 0.000 0.491 146 C N 1.467 120.839 119.300 0.121 0.000 2.401 146 C HA 0.877 5.338 4.460 0.000 0.000 0.356 146 C C -0.276 174.924 174.990 0.350 0.000 1.192 146 C CA -0.585 58.550 59.018 0.196 0.000 2.028 146 C CB 0.902 28.709 27.740 0.111 0.000 2.344 146 C HN 0.709 nan 8.230 nan 0.000 0.525 147 V N 3.255 123.354 119.914 0.308 0.000 2.785 147 V HA 0.529 4.649 4.120 0.000 0.000 0.300 147 V C -0.235 175.911 176.094 0.086 0.000 1.062 147 V CA -0.343 62.081 62.300 0.208 0.000 1.029 147 V CB 1.142 33.020 31.823 0.092 0.000 1.024 147 V HN 1.070 nan 8.190 nan 0.000 0.477 148 Q N 4.864 124.686 119.800 0.036 0.000 2.312 148 Q HA 0.636 4.976 4.340 0.000 0.000 0.236 148 Q C -2.324 173.669 176.000 -0.013 0.000 0.965 148 Q CA -1.075 54.729 55.803 0.002 0.000 0.894 148 Q CB 1.042 29.771 28.738 -0.015 0.000 1.225 148 Q HN 0.787 nan 8.270 nan 0.000 0.478 154 R N 0.549 120.965 120.500 -0.140 0.000 2.574 154 R HA 0.526 4.866 4.340 0.000 0.000 0.288 154 R C -0.570 175.663 176.300 -0.112 0.000 1.004 154 R CA -0.812 55.140 56.100 -0.246 0.000 0.895 154 R CB 1.464 31.530 30.300 -0.391 0.000 1.191 154 R HN 0.431 nan 8.270 nan 0.000 0.444 155 K N 4.831 125.234 120.400 0.005 0.000 2.249 155 K HA 0.316 4.636 4.320 0.000 0.000 0.280 155 K C -2.149 174.474 176.600 0.038 0.000 1.033 155 K CA -1.648 54.604 56.287 -0.058 0.000 0.946 155 K CB 1.110 33.401 32.500 -0.349 0.000 1.005 155 K HN 0.430 nan 8.250 nan 0.000 0.469 156 P HA 0.107 nan 4.420 nan 0.000 0.279 156 P C -0.894 176.446 177.300 0.066 0.000 1.252 156 P CA -0.555 62.564 63.100 0.032 0.000 0.811 156 P CB 0.859 32.559 31.700 -0.001 0.000 1.035 157 A N 2.872 125.739 122.820 0.079 0.000 2.466 157 A HA 0.118 4.438 4.320 0.000 0.000 0.238 157 A C 0.733 178.368 177.584 0.085 0.000 1.074 157 A CA -0.087 52.010 52.037 0.100 0.000 0.774 157 A CB -0.231 18.814 19.000 0.075 0.000 1.015 157 A HN 0.451 nan 8.150 nan 0.000 0.498 158 R N 0.098 120.666 120.500 0.113 0.000 2.615 158 R HA 0.438 4.778 4.340 0.000 0.000 0.270 158 R C -0.910 175.446 176.300 0.092 0.000 1.081 158 R CA -0.285 55.879 56.100 0.107 0.000 1.154 158 R CB 0.387 30.767 30.300 0.132 0.000 1.063 158 R HN 0.638 nan 8.270 nan 0.000 0.519 159 L N 2.697 123.979 121.223 0.098 0.000 2.305 159 L HA 0.407 4.747 4.340 0.000 0.000 0.284 159 L C -0.465 176.491 176.870 0.144 0.000 1.013 159 L CA -0.927 53.973 54.840 0.100 0.000 0.819 159 L CB 1.557 43.654 42.059 0.064 0.000 1.227 159 L HN 0.399 nan 8.230 nan 0.000 0.417 160 I N 4.316 124.986 120.570 0.166 0.000 2.359 160 I HA 0.480 4.650 4.170 0.000 0.000 0.294 160 I C -0.647 175.633 176.117 0.272 0.000 0.987 160 I CA -0.284 61.151 61.300 0.225 0.000 1.225 160 I CB 1.671 39.806 38.000 0.226 0.000 1.366 160 I HN 0.198 nan 8.210 nan 0.000 0.466 161 V N 9.052 129.133 119.914 0.278 0.000 2.531 161 V HA 0.599 4.719 4.120 0.000 0.000 0.301 161 V C -0.794 175.461 176.094 0.268 0.000 1.034 161 V CA -0.489 61.927 62.300 0.194 0.000 0.865 161 V CB 1.223 33.142 31.823 0.160 0.000 0.995 161 V HN 0.612 nan 8.190 nan 0.000 0.424 162 F N 4.814 124.812 119.950 0.080 0.000 2.631 162 F HA 0.941 5.468 4.527 0.000 0.000 0.308 162 F C -3.123 172.714 175.800 0.062 0.000 1.097 162 F CA -2.575 55.470 58.000 0.075 0.000 0.952 162 F CB 1.736 40.778 39.000 0.069 0.000 1.307 162 F HN 0.300 nan 8.300 nan 0.000 0.450 163 P HA 0.186 nan 4.420 nan 0.000 0.280 163 P C -1.010 176.436 177.300 0.243 0.000 1.272 163 P CA -0.158 63.018 63.100 0.126 0.000 0.819 163 P CB 1.234 33.000 31.700 0.110 0.000 1.122 164 D N -0.262 120.249 120.400 0.185 0.000 2.478 164 D HA -0.105 4.535 4.640 0.000 0.000 0.234 164 D C 1.394 177.828 176.300 0.224 0.000 1.154 164 D CA -0.167 53.974 54.000 0.234 0.000 0.874 164 D CB 0.293 41.263 40.800 0.283 0.000 1.198 164 D HN 0.101 nan 8.370 nan 0.000 0.455 165 L N 3.969 125.307 121.223 0.192 0.000 2.034 165 L HA -0.117 4.223 4.340 0.000 0.000 0.217 165 L C 2.122 179.106 176.870 0.190 0.000 1.077 165 L CA 2.711 57.640 54.840 0.147 0.000 0.769 165 L CB -1.251 40.847 42.059 0.064 0.000 0.890 165 L HN 0.702 nan 8.230 nan 0.000 0.435 166 G N -1.382 107.581 108.800 0.271 0.000 2.476 166 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 166 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 166 G C 1.560 176.492 174.900 0.054 0.000 1.164 166 G CA 1.313 46.511 45.100 0.164 0.000 0.768 166 G HN 0.385 nan 8.290 nan 0.000 0.560 167 V N 0.696 120.656 119.914 0.076 0.000 2.307 167 V HA -0.157 3.963 4.120 0.000 0.000 0.245 167 V C 2.894 179.045 176.094 0.094 0.000 1.045 167 V CA 1.945 64.284 62.300 0.065 0.000 1.024 167 V CB -0.507 31.355 31.823 0.065 0.000 0.651 167 V HN 0.321 nan 8.190 nan 0.000 0.449 168 R N -0.272 120.295 120.500 0.112 0.000 2.127 168 R HA -0.139 4.201 4.340 0.000 0.000 0.238 168 R C 2.182 178.526 176.300 0.073 0.000 1.134 168 R CA 1.460 57.621 56.100 0.103 0.000 0.975 168 R CB -0.555 29.801 30.300 0.093 0.000 0.865 168 R HN 0.433 nan 8.270 nan 0.000 0.447 169 V N -0.011 119.940 119.914 0.062 0.000 2.453 169 V HA -0.245 3.875 4.120 0.000 0.000 0.247 169 V C 2.416 178.538 176.094 0.047 0.000 1.048 169 V CA 1.381 63.696 62.300 0.024 0.000 1.049 169 V CB -0.302 31.528 31.823 0.012 0.000 0.672 169 V HN 0.439 nan 8.190 nan 0.000 0.457 170 C N -0.106 119.261 119.300 0.113 0.000 2.446 170 C HA -0.119 4.341 4.460 0.000 0.000 0.277 170 C C 2.640 177.790 174.990 0.267 0.000 1.275 170 C CA 0.664 59.834 59.018 0.253 0.000 1.727 170 C CB -0.940 26.997 27.740 0.327 0.000 2.010 170 C HN 0.609 nan 8.230 nan 0.000 0.486 171 E N 1.058 121.370 120.200 0.187 0.000 2.086 171 E HA -0.280 4.070 4.350 0.000 0.000 0.200 171 E C 2.104 178.809 176.600 0.176 0.000 1.012 171 E CA 1.474 57.992 56.400 0.197 0.000 0.812 171 E CB -0.206 29.614 29.700 0.199 0.000 0.743 171 E HN 0.659 nan 8.360 nan 0.000 0.453 172 K N 0.284 120.755 120.400 0.118 0.000 2.026 172 K HA -0.102 4.218 4.320 0.000 0.000 0.208 172 K C 2.259 178.908 176.600 0.081 0.000 1.048 172 K CA 1.400 57.736 56.287 0.081 0.000 0.929 172 K CB -0.152 32.310 32.500 -0.062 0.000 0.713 172 K HN 0.091 nan 8.250 nan 0.000 0.439 173 M N 0.397 120.013 119.600 0.027 0.000 2.082 173 M HA -0.219 4.261 4.480 0.000 0.000 0.258 173 M C 2.412 178.759 176.300 0.078 0.000 1.069 173 M CA 1.959 57.229 55.300 -0.050 0.000 1.102 173 M CB -0.356 32.063 32.600 -0.301 0.000 1.336 173 M HN 0.261 nan 8.290 nan 0.000 0.404 174 A N -0.878 122.082 122.820 0.232 0.000 1.975 174 A HA 0.084 4.404 4.320 0.000 0.000 0.215 174 A C 1.834 179.510 177.584 0.153 0.000 1.170 174 A CA 1.041 53.250 52.037 0.288 0.000 0.656 174 A CB -0.131 19.094 19.000 0.375 0.000 0.821 174 A HN 0.497 nan 8.150 nan 0.000 0.449 175 L N -3.229 118.071 121.223 0.129 0.000 2.993 175 L HA 0.186 4.526 4.340 0.000 0.000 0.264 175 L C 1.875 178.770 176.870 0.042 0.000 1.154 175 L CA 0.039 54.898 54.840 0.031 0.000 0.972 175 L CB 0.037 42.094 42.059 -0.003 0.000 1.373 175 L HN 0.426 nan 8.230 nan 0.000 0.564 176 Y N 1.610 121.911 120.300 0.002 0.000 2.128 176 Y HA -0.348 4.202 4.550 0.000 0.000 0.284 176 Y C 2.264 178.179 175.900 0.025 0.000 1.154 176 Y CA 2.333 60.446 58.100 0.022 0.000 1.149 176 Y CB 0.020 38.481 38.460 0.001 0.000 0.976 176 Y HN 0.230 nan 8.280 nan 0.000 0.505 177 D N -0.682 119.732 120.400 0.024 0.000 2.144 177 D HA -0.156 4.484 4.640 0.000 0.000 0.199 177 D C 2.200 178.421 176.300 -0.132 0.000 0.984 177 D CA 1.423 55.383 54.000 -0.067 0.000 0.834 177 D CB -0.226 40.591 40.800 0.029 0.000 0.955 177 D HN 0.274 nan 8.370 nan 0.000 0.465 178 V N -0.069 119.772 119.914 -0.121 0.000 2.261 178 V HA -0.202 3.918 4.120 0.000 0.000 0.246 178 V C 2.708 178.664 176.094 -0.230 0.000 1.047 178 V CA 1.275 63.473 62.300 -0.170 0.000 1.015 178 V CB -0.505 31.182 31.823 -0.227 0.000 0.642 178 V HN 0.108 nan 8.190 nan 0.000 0.446 179 V N 0.140 119.900 119.914 -0.257 0.000 2.568 179 V HA -0.212 3.908 4.120 0.000 0.000 0.253 179 V C 2.319 178.243 176.094 -0.283 0.000 1.072 179 V CA 2.260 64.404 62.300 -0.260 0.000 1.084 179 V CB -0.398 31.318 31.823 -0.178 0.000 0.676 179 V HN 0.584 nan 8.190 nan 0.000 0.469 180 S N -1.534 113.988 115.700 -0.296 0.000 2.558 180 S HA -0.018 4.452 4.470 0.000 0.000 0.217 180 S C 1.677 176.171 174.600 -0.177 0.000 0.975 180 S CA 1.031 59.080 58.200 -0.253 0.000 0.912 180 S CB 0.254 63.258 63.200 -0.327 0.000 0.776 180 S HN 0.680 nan 8.310 nan 0.000 0.526 181 T N 0.776 115.216 114.554 -0.191 0.000 3.177 181 T HA 0.270 4.620 4.350 0.000 0.000 0.262 181 T C 1.478 176.069 174.700 -0.181 0.000 0.959 181 T CA -0.242 61.768 62.100 -0.150 0.000 0.996 181 T CB -0.163 68.638 68.868 -0.111 0.000 1.185 181 T HN 0.194 nan 8.240 nan 0.000 0.486 182 L N 2.140 123.246 121.223 -0.195 0.000 2.072 182 L HA 0.100 4.440 4.340 0.000 0.000 0.205 182 L C -1.148 175.552 176.870 -0.284 0.000 1.079 182 L CA 1.277 56.009 54.840 -0.181 0.000 0.752 182 L CB -0.677 41.316 42.059 -0.110 0.000 0.906 182 L HN 0.104 nan 8.230 nan 0.000 0.436 183 P HA -0.227 nan 4.420 nan 0.000 0.215 183 P C 1.280 178.109 177.300 -0.785 0.000 1.153 183 P CA 1.339 63.991 63.100 -0.746 0.000 0.853 183 P CB 0.005 30.935 31.700 -1.284 0.000 0.788 184 Q N 0.276 119.675 119.800 -0.669 0.000 2.030 184 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 184 Q C 2.087 177.955 176.000 -0.220 0.000 0.986 184 Q CA 2.432 58.052 55.803 -0.304 0.000 0.843 184 Q CB -1.370 27.284 28.738 -0.141 0.000 0.904 184 Q HN 0.116 nan 8.270 nan 0.000 0.420 185 A N -0.706 121.995 122.820 -0.198 0.000 1.933 185 A HA -0.126 4.194 4.320 0.000 0.000 0.218 185 A C 2.251 179.750 177.584 -0.142 0.000 1.175 185 A CA 1.715 53.670 52.037 -0.136 0.000 0.628 185 A CB -0.690 18.244 19.000 -0.109 0.000 0.814 185 A HN 0.297 nan 8.150 nan 0.000 0.444 186 V N -0.843 118.952 119.914 -0.199 0.000 2.302 186 V HA -0.166 3.954 4.120 0.000 0.000 0.243 186 V C 2.416 178.358 176.094 -0.254 0.000 1.036 186 V CA 2.158 64.341 62.300 -0.195 0.000 1.020 186 V CB -0.521 31.178 31.823 -0.208 0.000 0.657 186 V HN 0.568 nan 8.190 nan 0.000 0.453 187 M N -1.051 118.317 119.600 -0.388 0.000 2.414 187 M HA 0.379 4.859 4.480 0.000 0.000 0.251 187 M C 1.410 177.592 176.300 -0.198 0.000 1.116 187 M CA 0.810 55.791 55.300 -0.531 0.000 1.056 187 M CB 0.411 32.513 32.600 -0.831 0.000 1.388 187 M HN 0.481 nan 8.290 nan 0.000 0.487 188 G N 1.395 110.113 108.800 -0.138 0.000 2.583 188 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 188 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 188 G C 0.823 175.690 174.900 -0.055 0.000 1.203 188 G CA 0.703 45.766 45.100 -0.062 0.000 0.987 188 G HN 0.531 nan 8.290 nan 0.000 0.554 189 S N -0.486 115.206 115.700 -0.013 0.000 2.547 189 S HA 0.155 4.625 4.470 0.000 0.000 0.235 189 S C 2.082 176.598 174.600 -0.139 0.000 0.980 189 S CA 1.852 60.003 58.200 -0.082 0.000 0.941 189 S CB -0.005 63.231 63.200 0.059 0.000 0.763 189 S HN 1.045 nan 8.310 nan 0.000 0.532 190 S N 0.256 115.975 115.700 0.033 0.000 2.562 190 S HA 0.179 4.649 4.470 0.000 0.000 0.221 190 S C 0.052 174.691 174.600 0.065 0.000 0.975 190 S CA -0.307 57.961 58.200 0.112 0.000 0.918 190 S CB -0.369 62.997 63.200 0.275 0.000 0.772 190 S HN 0.694 nan 8.310 nan 0.000 0.531 191 Y N 3.032 123.230 120.300 -0.170 0.000 2.584 191 Y HA 0.455 5.005 4.550 0.000 0.000 0.351 191 Y C 1.298 177.054 175.900 -0.240 0.000 1.030 191 Y CA -1.418 56.563 58.100 -0.199 0.000 1.332 191 Y CB -0.041 38.290 38.460 -0.215 0.000 1.148 191 Y HN 0.084 nan 8.280 nan 0.000 0.528 192 G N 4.697 113.166 108.800 -0.551 0.000 2.446 192 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 192 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 192 G C 1.202 175.644 174.900 -0.764 0.000 1.168 192 G CA 0.537 45.293 45.100 -0.575 0.000 0.771 192 G HN 0.670 nan 8.290 nan 0.000 0.551 193 F N 1.815 121.135 119.950 -1.050 0.000 2.494 193 F HA -0.030 4.497 4.527 0.000 0.000 0.298 193 F C 2.898 178.493 175.800 -0.341 0.000 1.106 193 F CA 1.220 58.707 58.000 -0.855 0.000 1.452 193 F CB -0.244 38.204 39.000 -0.920 0.000 1.085 193 F HN 0.380 nan 8.300 nan 0.000 0.569 194 Q N -0.503 119.074 119.800 -0.373 0.000 2.436 194 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 194 Q C -0.484 175.395 176.000 -0.202 0.000 0.965 194 Q CA 0.908 56.563 55.803 -0.248 0.000 0.910 194 Q CB -0.415 28.055 28.738 -0.447 0.000 0.980 194 Q HN 0.324 nan 8.270 nan 0.000 0.491 195 Y N 2.224 122.533 120.300 0.015 0.000 2.335 195 Y HA 0.256 4.806 4.550 0.000 0.000 0.339 195 Y C 0.493 176.230 175.900 -0.272 0.000 0.987 195 Y CA -1.189 56.851 58.100 -0.101 0.000 1.140 195 Y CB 1.363 39.721 38.460 -0.171 0.000 1.173 195 Y HN 0.121 nan 8.280 nan 0.000 0.486 196 S N 3.782 119.231 115.700 -0.418 0.000 2.589 196 S HA 0.151 4.621 4.470 0.000 0.000 0.265 196 S C -1.876 172.373 174.600 -0.585 0.000 1.342 196 S CA -0.974 56.565 58.200 -1.102 0.000 1.005 196 S CB 1.166 63.902 63.200 -0.772 0.000 0.909 196 S HN 0.424 nan 8.310 nan 0.000 0.555 197 P HA -0.176 nan 4.420 nan 0.000 0.214 197 P C 1.571 178.727 177.300 -0.241 0.000 1.163 197 P CA 1.450 64.330 63.100 -0.367 0.000 0.889 197 P CB -0.035 31.382 31.700 -0.471 0.000 0.790 198 K N -0.015 120.212 120.400 -0.289 0.000 2.059 198 K HA -0.263 4.057 4.320 0.000 0.000 0.212 198 K C 2.118 178.654 176.600 -0.108 0.000 1.050 198 K CA 1.952 58.153 56.287 -0.144 0.000 0.927 198 K CB -0.374 32.038 32.500 -0.148 0.000 0.714 198 K HN 0.143 nan 8.250 nan 0.000 0.447 199 Q N -0.336 119.389 119.800 -0.126 0.000 2.172 199 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 199 Q C 2.213 178.116 176.000 -0.163 0.000 0.964 199 Q CA 1.136 56.907 55.803 -0.053 0.000 0.855 199 Q CB -0.035 28.754 28.738 0.085 0.000 0.918 199 Q HN 0.267 nan 8.270 nan 0.000 0.444 200 R N 0.315 120.702 120.500 -0.188 0.000 2.092 200 R HA -0.111 4.229 4.340 0.000 0.000 0.231 200 R C 1.981 178.178 176.300 -0.173 0.000 1.119 200 R CA 1.146 57.086 56.100 -0.266 0.000 0.970 200 R CB 0.029 30.239 30.300 -0.149 0.000 0.864 200 R HN 0.138 nan 8.270 nan 0.000 0.440 201 V N 0.832 120.678 119.914 -0.112 0.000 2.295 201 V HA -0.211 3.909 4.120 0.000 0.000 0.246 201 V C 2.054 178.078 176.094 -0.117 0.000 1.049 201 V CA 1.989 64.236 62.300 -0.089 0.000 1.024 201 V CB -0.675 31.141 31.823 -0.010 0.000 0.648 201 V HN 0.367 nan 8.190 nan 0.000 0.447 202 E N -0.363 119.787 120.200 -0.084 0.000 2.070 202 E HA -0.271 4.079 4.350 0.000 0.000 0.197 202 E C 1.992 178.539 176.600 -0.089 0.000 1.004 202 E CA 1.976 58.333 56.400 -0.071 0.000 0.805 202 E CB -0.265 29.422 29.700 -0.022 0.000 0.744 202 E HN 0.594 nan 8.360 nan 0.000 0.451 203 F N 0.837 120.623 119.950 -0.272 0.000 2.146 203 F HA -0.137 4.390 4.527 0.000 0.000 0.298 203 F C 1.870 177.538 175.800 -0.220 0.000 1.096 203 F CA 1.178 58.999 58.000 -0.298 0.000 1.275 203 F CB -0.107 38.527 39.000 -0.611 0.000 1.008 203 F HN -0.049 nan 8.300 nan 0.000 0.480 204 L N -0.981 120.118 121.223 -0.206 0.000 2.027 204 L HA -0.207 4.133 4.340 0.000 0.000 0.206 204 L C 2.391 179.123 176.870 -0.230 0.000 1.074 204 L CA 1.008 55.710 54.840 -0.230 0.000 0.745 204 L CB -0.786 41.172 42.059 -0.168 0.000 0.898 204 L HN -0.013 nan 8.230 nan 0.000 0.433 205 V N 0.179 119.936 119.914 -0.262 0.000 2.270 205 V HA -0.301 3.819 4.120 0.000 0.000 0.245 205 V C 2.069 178.060 176.094 -0.173 0.000 1.043 205 V CA 2.198 64.320 62.300 -0.296 0.000 1.014 205 V CB -0.713 30.793 31.823 -0.529 0.000 0.645 205 V HN 0.506 nan 8.190 nan 0.000 0.447 206 N N -0.376 118.207 118.700 -0.195 0.000 2.069 206 N HA -0.198 4.542 4.740 0.000 0.000 0.191 206 N C 1.801 177.195 175.510 -0.193 0.000 1.031 206 N CA 1.839 54.792 53.050 -0.162 0.000 0.852 206 N CB -0.270 38.132 38.487 -0.142 0.000 1.018 206 N HN 0.447 nan 8.380 nan 0.000 0.423 207 T N 0.549 114.904 114.554 -0.332 0.000 2.665 207 T HA -0.212 4.138 4.350 0.000 0.000 0.268 207 T C 1.326 175.942 174.700 -0.140 0.000 1.035 207 T CA 0.983 62.882 62.100 -0.335 0.000 1.151 207 T CB -0.359 68.183 68.868 -0.542 0.000 0.862 207 T HN 0.470 nan 8.240 nan 0.000 0.438 208 W N 2.140 123.285 121.300 -0.259 0.000 2.358 208 W HA -0.076 4.584 4.660 0.000 0.000 0.303 208 W C 1.835 178.269 176.519 -0.141 0.000 1.208 208 W CA 1.101 58.335 57.345 -0.184 0.000 1.274 208 W CB -0.147 29.200 29.460 -0.188 0.000 1.138 208 W HN 0.258 nan 8.180 nan 0.000 0.515 209 K N 0.289 120.691 120.400 0.003 0.000 2.217 209 K HA -0.118 4.202 4.320 0.000 0.000 0.202 209 K C 2.173 178.706 176.600 -0.112 0.000 1.051 209 K CA 1.577 57.833 56.287 -0.052 0.000 0.952 209 K CB -0.394 32.102 32.500 -0.007 0.000 0.736 209 K HN 0.077 nan 8.250 nan 0.000 0.453 210 S N 0.879 116.506 115.700 -0.122 0.000 2.447 210 S HA -0.049 4.421 4.470 0.000 0.000 0.233 210 S C 0.702 175.220 174.600 -0.137 0.000 1.006 210 S CA 0.542 58.673 58.200 -0.115 0.000 0.957 210 S CB -0.046 63.086 63.200 -0.113 0.000 0.773 210 S HN -0.028 nan 8.310 nan 0.000 0.507 211 K N 2.130 122.409 120.400 -0.203 0.000 2.368 211 K HA 0.347 4.667 4.320 0.000 0.000 0.282 211 K C 0.857 177.337 176.600 -0.200 0.000 1.035 211 K CA -0.098 56.054 56.287 -0.224 0.000 0.973 211 K CB 0.708 33.002 32.500 -0.343 0.000 0.957 211 K HN 0.168 nan 8.250 nan 0.000 0.474 212 K N 0.625 120.939 120.400 -0.143 0.000 2.074 212 K HA -0.133 4.187 4.320 0.000 0.000 0.209 212 K C 0.500 177.020 176.600 -0.134 0.000 1.048 212 K CA 1.314 57.533 56.287 -0.112 0.000 0.926 212 K CB -0.042 32.410 32.500 -0.080 0.000 0.713 212 K HN 0.563 nan 8.250 nan 0.000 0.444 213 C N 1.613 120.814 119.300 -0.166 0.000 3.171 213 C HA 0.348 4.808 4.460 0.000 0.000 0.336 213 C C -2.884 171.962 174.990 -0.239 0.000 1.035 213 C CA -2.376 56.542 59.018 -0.168 0.000 1.361 213 C CB 0.491 28.177 27.740 -0.091 0.000 1.804 213 C HN 0.148 nan 8.230 nan 0.000 0.535 214 P HA 0.264 nan 4.420 nan 0.000 0.275 214 P C -0.663 176.366 177.300 -0.451 0.000 1.227 214 P CA 0.215 62.858 63.100 -0.761 0.000 0.781 214 P CB 0.981 31.503 31.700 -1.963 0.000 0.906 215 M N 2.279 121.701 119.600 -0.297 0.000 2.386 215 M HA 0.636 5.116 4.480 0.000 0.000 0.293 215 M C -1.024 175.257 176.300 -0.031 0.000 1.120 215 M CA -0.293 54.903 55.300 -0.172 0.000 0.909 215 M CB 2.381 34.912 32.600 -0.115 0.000 1.661 215 M HN 0.572 nan 8.290 nan 0.000 0.452 216 G N 3.725 112.585 108.800 0.100 0.000 2.619 216 G HA2 0.863 4.823 3.960 0.000 0.000 0.296 216 G HA3 0.863 4.823 3.960 0.000 0.000 0.296 216 G C -1.911 173.098 174.900 0.182 0.000 1.334 216 G CA -0.597 44.604 45.100 0.168 0.000 0.934 216 G HN 0.814 nan 8.290 nan 0.000 0.476 217 F N -0.707 119.201 119.950 -0.069 0.000 2.719 217 F HA 0.787 5.314 4.527 0.000 0.000 0.309 217 F C -0.438 175.339 175.800 -0.038 0.000 1.138 217 F CA -1.404 56.552 58.000 -0.073 0.000 0.943 217 F CB 1.254 40.191 39.000 -0.106 0.000 1.304 217 F HN 0.698 nan 8.300 nan 0.000 0.445 218 S N 0.996 116.741 115.700 0.074 0.000 2.549 218 S HA 0.701 5.171 4.470 0.000 0.000 0.297 218 S C -1.662 173.103 174.600 0.274 0.000 1.115 218 S CA -0.623 57.599 58.200 0.037 0.000 1.059 218 S CB 1.809 65.025 63.200 0.027 0.000 1.046 218 S HN 0.946 nan 8.310 nan 0.000 0.506 219 Y N 1.621 122.001 120.300 0.132 0.000 2.350 219 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 219 Y C -1.162 174.852 175.900 0.191 0.000 0.961 219 Y CA -0.627 57.629 58.100 0.260 0.000 1.100 219 Y CB 1.507 40.219 38.460 0.421 0.000 1.179 219 Y HN 0.918 nan 8.280 nan 0.000 0.454 220 D N 4.189 124.453 120.400 -0.227 0.000 2.425 220 D HA 0.315 4.955 4.640 0.000 0.000 0.240 220 D C -1.210 174.965 176.300 -0.208 0.000 1.080 220 D CA -0.257 53.680 54.000 -0.104 0.000 0.836 220 D CB 1.490 42.251 40.800 -0.065 0.000 1.125 220 D HN 0.436 nan 8.370 nan 0.000 0.525 221 T N 3.091 117.689 114.554 0.074 0.000 2.882 221 T HA 0.302 4.652 4.350 0.000 0.000 0.287 221 T C 0.329 175.120 174.700 0.152 0.000 0.992 221 T CA -0.710 61.495 62.100 0.174 0.000 1.076 221 T CB 1.030 70.193 68.868 0.492 0.000 0.961 221 T HN 0.339 nan 8.240 nan 0.000 0.490 222 R N 1.686 122.239 120.500 0.088 0.000 2.401 222 R HA 0.204 4.544 4.340 0.000 0.000 0.299 222 R C -0.072 176.329 176.300 0.168 0.000 1.064 222 R CA -0.454 55.689 56.100 0.072 0.000 1.000 222 R CB -0.350 29.932 30.300 -0.030 0.000 0.973 222 R HN 0.991 nan 8.270 nan 0.000 0.438 223 C N 5.646 125.075 119.300 0.214 0.000 2.093 223 C HA -0.178 4.283 4.460 0.000 0.000 0.178 223 C C 1.443 176.633 174.990 0.334 0.000 1.235 223 C CA -0.253 58.943 59.018 0.296 0.000 2.905 223 C CB -2.713 25.248 27.740 0.368 0.000 1.745 223 C HN 0.978 nan 8.230 nan 0.000 0.237 224 F N 2.053 122.120 119.950 0.195 0.000 2.065 224 F HA -0.167 4.360 4.527 0.000 0.000 0.298 224 F C 2.044 177.957 175.800 0.187 0.000 1.112 224 F CA 2.441 60.556 58.000 0.192 0.000 1.212 224 F CB -0.067 39.035 39.000 0.170 0.000 0.975 224 F HN 0.540 nan 8.300 nan 0.000 0.476 225 D N -0.390 120.251 120.400 0.402 0.000 2.190 225 D HA -0.169 4.471 4.640 0.000 0.000 0.200 225 D C 2.384 178.762 176.300 0.130 0.000 0.992 225 D CA 1.662 55.830 54.000 0.279 0.000 0.854 225 D CB -0.423 40.544 40.800 0.278 0.000 0.936 225 D HN 0.265 nan 8.370 nan 0.000 0.462 226 S N -0.595 115.192 115.700 0.144 0.000 2.436 226 S HA -0.085 4.385 4.470 0.000 0.000 0.228 226 S C 2.073 176.625 174.600 -0.080 0.000 1.014 226 S CA 1.236 59.429 58.200 -0.011 0.000 0.950 226 S CB -0.114 63.055 63.200 -0.052 0.000 0.784 226 S HN 0.512 nan 8.310 nan 0.000 0.504 227 T N -0.061 114.523 114.554 0.049 0.000 3.023 227 T HA 0.093 4.443 4.350 0.000 0.000 0.266 227 T C 0.721 175.353 174.700 -0.113 0.000 1.093 227 T CA 0.133 62.251 62.100 0.029 0.000 1.129 227 T CB -0.539 68.301 68.868 -0.047 0.000 0.899 227 T HN 0.063 nan 8.240 nan 0.000 0.491 228 V N 4.186 124.001 119.914 -0.166 0.000 2.450 228 V HA 0.242 4.362 4.120 0.000 0.000 0.281 228 V C 1.227 177.276 176.094 -0.075 0.000 1.019 228 V CA -0.120 62.107 62.300 -0.121 0.000 1.062 228 V CB -0.259 31.538 31.823 -0.042 0.000 0.979 228 V HN 0.732 nan 8.190 nan 0.000 0.477 229 T N 1.274 115.794 114.554 -0.057 0.000 2.849 229 T HA 0.254 4.604 4.350 0.000 0.000 0.284 229 T C 1.240 175.920 174.700 -0.033 0.000 1.004 229 T CA 0.021 62.090 62.100 -0.051 0.000 1.021 229 T CB 1.159 70.001 68.868 -0.044 0.000 1.013 229 T HN 0.828 nan 8.240 nan 0.000 0.527 230 E N 0.880 121.059 120.200 -0.034 0.000 2.097 230 E HA -0.231 4.119 4.350 0.000 0.000 0.196 230 E C 2.151 178.746 176.600 -0.009 0.000 1.000 230 E CA 1.661 58.052 56.400 -0.015 0.000 0.804 230 E CB -0.577 29.114 29.700 -0.014 0.000 0.740 230 E HN 0.619 nan 8.360 nan 0.000 0.454 231 S N 1.188 116.877 115.700 -0.018 0.000 2.359 231 S HA -0.265 4.205 4.470 0.000 0.000 0.223 231 S C 1.693 176.294 174.600 0.001 0.000 1.039 231 S CA 1.886 60.077 58.200 -0.015 0.000 1.042 231 S CB -0.659 62.520 63.200 -0.035 0.000 0.915 231 S HN 0.360 nan 8.310 nan 0.000 0.439 232 D N 1.081 121.483 120.400 0.005 0.000 2.133 232 D HA -0.082 4.558 4.640 0.000 0.000 0.195 232 D C 1.908 178.213 176.300 0.009 0.000 0.997 232 D CA 1.493 55.512 54.000 0.031 0.000 0.840 232 D CB -0.446 40.370 40.800 0.027 0.000 0.947 232 D HN 0.533 nan 8.370 nan 0.000 0.452 233 I N 0.469 121.040 120.570 0.003 0.000 2.353 233 I HA -0.169 4.001 4.170 0.000 0.000 0.248 233 I C 2.514 178.617 176.117 -0.023 0.000 1.119 233 I CA 0.743 62.041 61.300 -0.002 0.000 1.417 233 I CB -0.034 37.990 38.000 0.041 0.000 1.078 233 I HN -0.107 nan 8.210 nan 0.000 0.421 234 R N 0.110 120.603 120.500 -0.011 0.000 2.075 234 R HA -0.084 4.256 4.340 0.000 0.000 0.232 234 R C 2.346 178.615 176.300 -0.052 0.000 1.126 234 R CA 1.102 57.191 56.100 -0.017 0.000 0.963 234 R CB -0.447 29.850 30.300 -0.004 0.000 0.858 234 R HN 0.211 nan 8.270 nan 0.000 0.435 235 V N 1.447 121.336 119.914 -0.041 0.000 2.343 235 V HA -0.258 3.862 4.120 0.000 0.000 0.247 235 V C 2.381 178.384 176.094 -0.151 0.000 1.051 235 V CA 1.945 64.213 62.300 -0.053 0.000 1.036 235 V CB -0.476 31.357 31.823 0.018 0.000 0.654 235 V HN 0.414 nan 8.190 nan 0.000 0.451 236 E N 0.056 120.133 120.200 -0.205 0.000 2.077 236 E HA -0.290 4.060 4.350 0.000 0.000 0.193 236 E C 2.288 178.422 176.600 -0.777 0.000 0.989 236 E CA 1.574 57.716 56.400 -0.430 0.000 0.800 236 E CB -0.154 29.344 29.700 -0.336 0.000 0.746 236 E HN 0.698 nan 8.360 nan 0.000 0.452 237 E N 0.253 120.173 120.200 -0.468 0.000 2.110 237 E HA -0.193 4.157 4.350 0.000 0.000 0.193 237 E C 2.116 178.611 176.600 -0.174 0.000 0.988 237 E CA 1.456 57.684 56.400 -0.287 0.000 0.804 237 E CB -0.078 29.603 29.700 -0.032 0.000 0.745 237 E HN 0.319 nan 8.360 nan 0.000 0.458 238 S N 0.230 115.843 115.700 -0.145 0.000 2.399 238 S HA -0.145 4.325 4.470 0.000 0.000 0.231 238 S C 2.009 176.563 174.600 -0.077 0.000 1.022 238 S CA 0.953 59.108 58.200 -0.076 0.000 0.983 238 S CB -0.489 62.677 63.200 -0.057 0.000 0.803 238 S HN 0.294 nan 8.310 nan 0.000 0.480 239 I N 0.212 120.693 120.570 -0.149 0.000 2.252 239 I HA -0.126 4.044 4.170 0.000 0.000 0.245 239 I C 2.353 178.488 176.117 0.031 0.000 1.102 239 I CA 1.242 62.486 61.300 -0.094 0.000 1.385 239 I CB -0.517 37.398 38.000 -0.141 0.000 1.064 239 I HN 0.209 nan 8.210 nan 0.000 0.414 240 Y N 1.013 121.299 120.300 -0.024 0.000 2.128 240 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 240 Y C 2.617 178.513 175.900 -0.007 0.000 1.154 240 Y CA 0.702 58.791 58.100 -0.018 0.000 1.149 240 Y CB -1.175 37.284 38.460 -0.002 0.000 0.976 240 Y HN 0.252 nan 8.280 nan 0.000 0.505 241 Q N -1.097 118.792 119.800 0.149 0.000 2.500 241 Q HA -0.110 4.230 4.340 0.000 0.000 0.213 241 Q C 2.103 178.134 176.000 0.052 0.000 0.974 241 Q CA 0.871 56.725 55.803 0.086 0.000 0.918 241 Q CB -0.727 28.044 28.738 0.054 0.000 0.980 241 Q HN 0.519 nan 8.270 nan 0.000 0.505 242 C N -0.064 119.263 119.300 0.044 0.000 2.500 242 C HA 0.054 4.514 4.460 0.000 0.000 0.273 242 C C 1.350 176.355 174.990 0.025 0.000 1.428 242 C CA -0.874 58.158 59.018 0.024 0.000 1.766 242 C CB -0.859 26.887 27.740 0.010 0.000 1.817 242 C HN 0.363 nan 8.230 nan 0.000 0.543 243 C N 1.712 121.034 119.300 0.037 0.000 2.605 243 C HA 0.267 4.727 4.460 0.000 0.000 0.404 243 C C 0.433 175.437 174.990 0.024 0.000 1.284 243 C CA -0.537 58.495 59.018 0.024 0.000 2.199 243 C CB -0.362 27.391 27.740 0.022 0.000 2.647 243 C HN 0.528 nan 8.230 nan 0.000 0.604 244 D N 1.456 121.865 120.400 0.015 0.000 2.401 244 D HA 0.416 5.056 4.640 0.000 0.000 0.254 244 D C -0.740 175.573 176.300 0.023 0.000 1.192 244 D CA 0.546 54.556 54.000 0.017 0.000 0.885 244 D CB 0.234 41.041 40.800 0.012 0.000 1.147 244 D HN 0.392 nan 8.370 nan 0.000 0.478 245 L N 2.754 123.995 121.223 0.030 0.000 2.422 245 L HA 0.591 4.931 4.340 0.000 0.000 0.264 245 L C -0.034 176.863 176.870 0.045 0.000 0.984 245 L CA -1.506 53.359 54.840 0.041 0.000 0.819 245 L CB 1.933 44.021 42.059 0.049 0.000 1.330 245 L HN 0.448 nan 8.230 nan 0.000 0.410 246 A N 2.917 125.771 122.820 0.056 0.000 2.540 246 A HA 0.261 4.581 4.320 0.000 0.000 0.239 246 A C -1.710 175.916 177.584 0.071 0.000 1.061 246 A CA -0.667 51.408 52.037 0.064 0.000 0.758 246 A CB -0.198 18.850 19.000 0.080 0.000 0.991 246 A HN 0.643 nan 8.150 nan 0.000 0.502 247 P HA -0.205 nan 4.420 nan 0.000 0.217 247 P C 1.064 178.395 177.300 0.052 0.000 1.151 247 P CA 1.817 64.945 63.100 0.046 0.000 0.849 247 P CB 0.176 31.899 31.700 0.039 0.000 0.787 248 E N -0.968 119.291 120.200 0.098 0.000 2.152 248 E HA -0.068 4.282 4.350 0.000 0.000 0.192 248 E C 2.082 178.759 176.600 0.128 0.000 0.983 248 E CA 0.924 57.399 56.400 0.124 0.000 0.818 248 E CB -0.420 29.456 29.700 0.293 0.000 0.758 248 E HN 0.167 nan 8.360 nan 0.000 0.467 249 A N 1.618 124.555 122.820 0.194 0.000 1.902 249 A HA -0.189 4.131 4.320 0.000 0.000 0.217 249 A C 2.101 179.732 177.584 0.079 0.000 1.181 249 A CA 1.261 53.409 52.037 0.184 0.000 0.623 249 A CB -0.400 18.700 19.000 0.167 0.000 0.818 249 A HN 0.049 nan 8.150 nan 0.000 0.443 250 R N -1.075 119.460 120.500 0.058 0.000 2.083 250 R HA -0.223 4.117 4.340 0.000 0.000 0.237 250 R C 2.467 178.769 176.300 0.004 0.000 1.137 250 R CA 1.998 58.120 56.100 0.038 0.000 0.951 250 R CB -0.192 30.128 30.300 0.032 0.000 0.851 250 R HN 0.577 nan 8.270 nan 0.000 0.434 251 Q N -0.059 119.720 119.800 -0.035 0.000 2.083 251 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 251 Q C 1.764 177.680 176.000 -0.140 0.000 0.969 251 Q CA 1.905 57.658 55.803 -0.083 0.000 0.838 251 Q CB -0.226 28.446 28.738 -0.110 0.000 0.900 251 Q HN 0.379 nan 8.270 nan 0.000 0.436 252 A N 0.497 123.189 122.820 -0.215 0.000 1.865 252 A HA -0.181 4.139 4.320 0.000 0.000 0.217 252 A C 2.166 179.683 177.584 -0.111 0.000 1.191 252 A CA 1.676 53.529 52.037 -0.307 0.000 0.623 252 A CB -0.905 17.804 19.000 -0.485 0.000 0.826 252 A HN 0.477 nan 8.150 nan 0.000 0.444 253 I N -1.129 119.442 120.570 0.000 0.000 2.208 253 I HA -0.289 3.881 4.170 0.000 0.000 0.245 253 I C 2.717 178.891 176.117 0.094 0.000 1.097 253 I CA 1.864 63.226 61.300 0.103 0.000 1.363 253 I CB -0.267 37.817 38.000 0.141 0.000 1.051 253 I HN 0.320 nan 8.210 nan 0.000 0.413 254 R N 1.118 121.639 120.500 0.035 0.000 2.073 254 R HA -0.127 4.213 4.340 0.000 0.000 0.234 254 R C 2.310 178.599 176.300 -0.018 0.000 1.134 254 R CA 2.215 58.327 56.100 0.020 0.000 0.952 254 R CB -0.574 29.724 30.300 -0.004 0.000 0.850 254 R HN 0.216 nan 8.270 nan 0.000 0.433 255 S N 0.327 115.983 115.700 -0.072 0.000 2.387 255 S HA -0.027 4.443 4.470 0.000 0.000 0.226 255 S C 1.861 176.381 174.600 -0.134 0.000 1.026 255 S CA 1.109 59.247 58.200 -0.103 0.000 0.972 255 S CB -0.224 62.889 63.200 -0.144 0.000 0.814 255 S HN 0.242 nan 8.310 nan 0.000 0.477 256 L N 1.259 122.383 121.223 -0.166 0.000 2.083 256 L HA -0.123 4.217 4.340 0.000 0.000 0.209 256 L C 2.659 179.286 176.870 -0.405 0.000 1.083 256 L CA 1.132 55.761 54.840 -0.353 0.000 0.752 256 L CB -1.086 40.740 42.059 -0.389 0.000 0.899 256 L HN 0.302 nan 8.230 nan 0.000 0.433 257 T N -1.138 113.385 114.554 -0.052 0.000 2.708 257 T HA -0.156 4.194 4.350 0.000 0.000 0.266 257 T C 1.816 176.530 174.700 0.025 0.000 1.037 257 T CA 1.152 63.325 62.100 0.123 0.000 1.146 257 T CB -0.096 68.880 68.868 0.180 0.000 0.865 257 T HN 0.243 nan 8.240 nan 0.000 0.435 258 E N 1.061 121.252 120.200 -0.014 0.000 2.107 258 E HA 0.008 4.358 4.350 0.000 0.000 0.191 258 E C 2.328 178.908 176.600 -0.033 0.000 0.982 258 E CA 0.928 57.320 56.400 -0.014 0.000 0.809 258 E CB -0.089 29.600 29.700 -0.018 0.000 0.756 258 E HN 0.463 nan 8.360 nan 0.000 0.459 259 R N -0.684 119.769 120.500 -0.079 0.000 2.265 259 R HA 0.127 4.467 4.340 0.000 0.000 0.194 259 R C 1.682 177.913 176.300 -0.115 0.000 0.931 259 R CA 0.229 56.280 56.100 -0.083 0.000 1.032 259 R CB 0.382 30.625 30.300 -0.094 0.000 0.980 259 R HN 0.032 nan 8.270 nan 0.000 0.497 260 L N -2.361 118.754 121.223 -0.180 0.000 2.932 260 L HA 0.196 4.536 4.340 0.000 0.000 0.168 260 L C 1.183 178.002 176.870 -0.086 0.000 1.125 260 L CA 0.637 55.354 54.840 -0.204 0.000 0.868 260 L CB -0.372 41.465 42.059 -0.370 0.000 1.496 260 L HN -0.158 nan 8.230 nan 0.000 0.519 261 Y N 1.662 121.971 120.300 0.016 0.000 2.165 261 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 261 Y C 2.559 178.459 175.900 -0.000 0.000 1.155 261 Y CA 1.865 59.981 58.100 0.028 0.000 1.164 261 Y CB -1.270 37.229 38.460 0.065 0.000 0.978 261 Y HN 0.394 nan 8.280 nan 0.000 0.513 262 I N -2.490 118.160 120.570 0.133 0.000 2.454 262 I HA 0.221 4.391 4.170 0.000 0.000 0.254 262 I C 1.159 177.277 176.117 0.001 0.000 1.156 262 I CA 1.266 62.600 61.300 0.058 0.000 1.433 262 I CB -0.496 37.529 38.000 0.043 0.000 1.082 262 I HN 0.150 nan 8.210 nan 0.000 0.432 263 G N -0.630 108.150 108.800 -0.035 0.000 2.327 263 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 263 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 263 G C -0.778 173.960 174.900 -0.270 0.000 1.290 263 G CA -0.253 44.759 45.100 -0.148 0.000 0.857 263 G HN 0.852 nan 8.290 nan 0.000 0.520 264 G N -1.037 107.318 108.800 -0.743 0.000 2.352 264 G HA2 0.640 4.600 3.960 0.000 0.000 0.302 264 G HA3 0.640 4.600 3.960 0.000 0.000 0.302 264 G C -3.481 170.724 174.900 -1.157 0.000 1.370 264 G CA 0.166 44.754 45.100 -0.855 0.000 0.918 264 G HN 0.844 nan 8.290 nan 0.000 0.610 265 P HA 0.512 nan 4.420 nan 0.000 0.274 265 P C -0.495 176.705 177.300 -0.166 0.000 1.231 265 P CA -0.220 62.737 63.100 -0.239 0.000 0.790 265 P CB 1.200 32.912 31.700 0.019 0.000 0.951 266 L N 1.829 123.008 121.223 -0.072 0.000 2.322 266 L HA 0.490 4.830 4.340 0.000 0.000 0.281 266 L C 0.332 177.208 176.870 0.010 0.000 1.014 266 L CA -0.282 54.544 54.840 -0.024 0.000 0.815 266 L CB 1.896 43.988 42.059 0.055 0.000 1.247 266 L HN 0.293 nan 8.230 nan 0.000 0.421 267 T N 1.017 115.557 114.554 -0.024 0.000 2.841 267 T HA 0.342 4.692 4.350 0.000 0.000 0.283 267 T C -0.268 174.418 174.700 -0.023 0.000 1.000 267 T CA -0.908 61.182 62.100 -0.017 0.000 0.977 267 T CB 1.525 70.369 68.868 -0.040 0.000 0.979 267 T HN 0.630 nan 8.240 nan 0.000 0.446 268 N N 0.717 119.419 118.700 0.004 0.000 2.364 268 N HA 0.109 4.849 4.740 0.000 0.000 0.264 268 N C 1.349 176.853 175.510 -0.010 0.000 1.263 268 N CA -0.423 52.629 53.050 0.003 0.000 0.959 268 N CB 0.115 38.612 38.487 0.018 0.000 1.204 268 N HN 0.493 nan 8.380 nan 0.000 0.550 269 S N -1.532 114.170 115.700 0.003 0.000 2.515 269 S HA -0.035 4.435 4.470 0.000 0.000 0.231 269 S C 0.873 175.474 174.600 0.001 0.000 0.987 269 S CA 0.461 58.666 58.200 0.008 0.000 0.936 269 S CB -0.415 62.802 63.200 0.029 0.000 0.766 269 S HN 0.616 nan 8.310 nan 0.000 0.528 270 K N 0.610 121.010 120.400 0.000 0.000 2.404 270 K HA 0.276 4.596 4.320 0.000 0.000 0.194 270 K C 1.179 177.773 176.600 -0.009 0.000 1.023 270 K CA 0.346 56.631 56.287 -0.003 0.000 1.094 270 K CB -0.028 32.473 32.500 0.002 0.000 0.841 270 K HN 0.514 nan 8.250 nan 0.000 0.523 271 G N 1.995 110.787 108.800 -0.013 0.000 2.143 271 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 271 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 271 G C -0.294 174.603 174.900 -0.005 0.000 0.981 271 G CA -0.033 45.057 45.100 -0.018 0.000 0.665 271 G HN 0.367 nan 8.290 nan 0.000 0.528 272 Q N 0.211 120.014 119.800 0.005 0.000 2.261 272 Q HA 0.313 4.653 4.340 0.000 0.000 0.252 272 Q C 0.447 176.466 176.000 0.030 0.000 0.915 272 Q CA -0.560 55.254 55.803 0.018 0.000 0.915 272 Q CB 0.985 29.737 28.738 0.023 0.000 1.204 272 Q HN 0.403 nan 8.270 nan 0.000 0.421 273 N N 1.973 120.696 118.700 0.039 0.000 2.431 273 N HA -0.025 4.715 4.740 0.000 0.000 0.265 273 N C -0.171 175.393 175.510 0.090 0.000 1.184 273 N CA -0.298 52.786 53.050 0.057 0.000 0.943 273 N CB 0.596 39.117 38.487 0.057 0.000 1.080 273 N HN 0.635 nan 8.380 nan 0.000 0.477 274 C N 2.956 122.328 119.300 0.120 0.000 2.504 274 C HA 0.353 4.813 4.460 0.000 0.000 0.279 274 C C 1.329 176.483 174.990 0.273 0.000 1.358 274 C CA 0.722 59.867 59.018 0.212 0.000 1.747 274 C CB -0.942 26.959 27.740 0.269 0.000 2.037 274 C HN 0.959 nan 8.230 nan 0.000 0.503 275 G N -1.967 106.929 108.800 0.161 0.000 2.441 275 G HA2 0.314 4.274 3.960 0.000 0.000 0.222 275 G HA3 0.314 4.274 3.960 0.000 0.000 0.222 275 G C -2.142 172.798 174.900 0.068 0.000 1.254 275 G CA -0.339 44.810 45.100 0.083 0.000 0.959 275 G HN 0.026 nan 8.290 nan 0.000 0.474 276 Y N 0.697 120.884 120.300 -0.188 0.000 2.470 276 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 276 Y C 0.028 175.773 175.900 -0.258 0.000 1.021 276 Y CA -0.830 57.169 58.100 -0.169 0.000 1.025 276 Y CB 2.025 40.396 38.460 -0.147 0.000 1.266 276 Y HN 0.706 nan 8.280 nan 0.000 0.448 277 R N 4.490 124.715 120.500 -0.459 0.000 2.474 277 R HA 0.587 4.927 4.340 0.000 0.000 0.295 277 R C -0.735 175.338 176.300 -0.379 0.000 0.980 277 R CA -0.573 55.214 56.100 -0.523 0.000 0.934 277 R CB 0.977 31.037 30.300 -0.399 0.000 1.101 277 R HN 0.921 nan 8.270 nan 0.000 0.469 278 R N 2.957 123.222 120.500 -0.393 0.000 2.642 278 R HA 0.214 4.554 4.340 0.000 0.000 0.435 278 R C -0.597 175.565 176.300 -0.230 0.000 1.046 278 R CA -0.308 55.669 56.100 -0.205 0.000 1.103 278 R CB 0.533 30.755 30.300 -0.130 0.000 1.425 278 R HN 0.805 nan 8.270 nan 0.000 0.586 279 C N -1.844 117.279 119.300 -0.294 0.000 3.321 279 C HA 0.582 5.042 4.460 0.000 0.000 0.363 279 C C -0.201 174.729 174.990 -0.101 0.000 1.705 279 C CA -1.492 57.404 59.018 -0.203 0.000 1.298 279 C CB 1.265 28.834 27.740 -0.285 0.000 2.086 279 C HN 0.404 nan 8.230 nan 0.000 0.438 280 R N 1.098 121.593 120.500 -0.007 0.000 2.484 280 R HA 0.463 4.803 4.340 0.000 0.000 0.293 280 R C 0.170 176.535 176.300 0.108 0.000 1.023 280 R CA 0.865 57.012 56.100 0.078 0.000 1.037 280 R CB 0.133 30.520 30.300 0.144 0.000 0.951 280 R HN 1.123 nan 8.270 nan 0.000 0.418 281 A N 3.660 126.557 122.820 0.128 0.000 2.409 281 A HA 0.171 4.491 4.320 0.000 0.000 0.267 281 A C 1.078 178.771 177.584 0.182 0.000 1.127 281 A CA -0.011 52.122 52.037 0.159 0.000 0.795 281 A CB 0.551 19.651 19.000 0.166 0.000 1.061 281 A HN 1.025 nan 8.150 nan 0.000 0.502 282 S N 2.346 118.165 115.700 0.198 0.000 2.423 282 S HA -0.027 4.443 4.470 0.000 0.000 0.231 282 S C 1.238 175.946 174.600 0.180 0.000 1.014 282 S CA 1.009 59.322 58.200 0.188 0.000 0.965 282 S CB -0.048 63.266 63.200 0.191 0.000 0.785 282 S HN 1.194 nan 8.310 nan 0.000 0.495 283 G N 1.883 110.812 108.800 0.216 0.000 3.820 283 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 283 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 283 G C 0.031 175.066 174.900 0.225 0.000 1.152 283 G CA -0.089 45.146 45.100 0.224 0.000 0.921 283 G HN 0.520 nan 8.290 nan 0.000 0.544 284 V N -2.450 117.590 119.914 0.209 0.000 2.850 284 V HA 0.548 4.668 4.120 0.000 0.000 0.315 284 V C 1.438 177.632 176.094 0.167 0.000 1.064 284 V CA -0.967 61.476 62.300 0.238 0.000 0.979 284 V CB 1.817 33.868 31.823 0.380 0.000 1.039 284 V HN 0.028 nan 8.190 nan 0.000 0.452 285 L N 2.970 124.298 121.223 0.175 0.000 2.131 285 L HA -0.059 4.282 4.340 0.000 0.000 0.210 285 L C 2.350 179.250 176.870 0.050 0.000 1.092 285 L CA 2.918 57.838 54.840 0.133 0.000 0.759 285 L CB -0.810 41.345 42.059 0.160 0.000 0.903 285 L HN 1.080 nan 8.230 nan 0.000 0.435 286 T N -5.812 108.708 114.554 -0.057 0.000 3.160 286 T HA -0.032 4.318 4.350 0.000 0.000 0.257 286 T C 1.609 176.267 174.700 -0.071 0.000 1.147 286 T CA 0.853 62.855 62.100 -0.164 0.000 1.064 286 T CB -0.775 67.805 68.868 -0.480 0.000 0.949 286 T HN 0.290 nan 8.240 nan 0.000 0.526 287 T N 1.944 116.496 114.554 -0.005 0.000 2.652 287 T HA -0.151 4.199 4.350 0.000 0.000 0.267 287 T C 2.221 176.943 174.700 0.037 0.000 1.039 287 T CA 1.746 63.873 62.100 0.046 0.000 1.153 287 T CB -0.681 68.239 68.868 0.087 0.000 0.863 287 T HN 0.516 nan 8.240 nan 0.000 0.428 288 S N -0.348 115.347 115.700 -0.008 0.000 2.355 288 S HA -0.148 4.322 4.470 0.000 0.000 0.222 288 S C 2.443 177.031 174.600 -0.020 0.000 1.031 288 S CA 1.344 59.511 58.200 -0.055 0.000 0.993 288 S CB -0.907 62.154 63.200 -0.232 0.000 0.859 288 S HN 0.667 nan 8.310 nan 0.000 0.453 289 C N 1.229 120.500 119.300 -0.048 0.000 2.436 289 C HA 0.064 4.524 4.460 0.000 0.000 0.277 289 C C 2.850 177.878 174.990 0.064 0.000 1.241 289 C CA 1.183 60.192 59.018 -0.014 0.000 1.721 289 C CB -1.774 25.928 27.740 -0.062 0.000 2.043 289 C HN 0.702 nan 8.230 nan 0.000 0.472 290 G N 0.670 109.525 108.800 0.091 0.000 2.459 290 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 290 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 290 G C 1.488 176.472 174.900 0.141 0.000 1.183 290 G CA 1.277 46.441 45.100 0.106 0.000 0.776 290 G HN 0.610 nan 8.290 nan 0.000 0.552 291 N N 0.427 119.215 118.700 0.147 0.000 2.069 291 N HA -0.102 4.638 4.740 0.000 0.000 0.191 291 N C 2.421 177.968 175.510 0.062 0.000 1.031 291 N CA 1.802 54.937 53.050 0.142 0.000 0.852 291 N CB -0.948 37.523 38.487 -0.026 0.000 1.018 291 N HN 0.278 nan 8.380 nan 0.000 0.423 292 T N 1.720 116.323 114.554 0.082 0.000 2.684 292 T HA -0.038 4.312 4.350 0.000 0.000 0.267 292 T C 2.137 176.922 174.700 0.142 0.000 1.036 292 T CA 0.801 62.978 62.100 0.128 0.000 1.148 292 T CB -0.323 68.695 68.868 0.249 0.000 0.863 292 T HN 0.136 nan 8.240 nan 0.000 0.436 293 L N 0.520 121.805 121.223 0.102 0.000 2.056 293 L HA -0.095 4.245 4.340 0.000 0.000 0.207 293 L C 2.960 179.931 176.870 0.168 0.000 1.078 293 L CA 1.192 56.084 54.840 0.087 0.000 0.749 293 L CB -0.965 41.103 42.059 0.014 0.000 0.901 293 L HN 0.267 nan 8.230 nan 0.000 0.433 294 T N -1.296 113.374 114.554 0.193 0.000 2.777 294 T HA -0.225 4.125 4.350 0.000 0.000 0.266 294 T C 2.036 176.944 174.700 0.347 0.000 1.040 294 T CA 1.384 63.633 62.100 0.249 0.000 1.141 294 T CB -0.427 68.618 68.868 0.294 0.000 0.868 294 T HN 0.455 nan 8.240 nan 0.000 0.444 295 C N 0.676 120.226 119.300 0.416 0.000 2.413 295 C HA -0.135 4.325 4.460 0.000 0.000 0.277 295 C C 2.365 177.524 174.990 0.282 0.000 1.228 295 C CA 0.790 60.037 59.018 0.381 0.000 1.731 295 C CB -1.417 26.421 27.740 0.163 0.000 2.042 295 C HN 0.659 nan 8.230 nan 0.000 0.468 296 Y N 1.034 121.403 120.300 0.116 0.000 2.114 296 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 296 Y C 2.211 178.140 175.900 0.049 0.000 1.165 296 Y CA 2.230 60.377 58.100 0.078 0.000 1.148 296 Y CB -0.592 37.899 38.460 0.051 0.000 0.972 296 Y HN 0.381 nan 8.280 nan 0.000 0.504 297 L N 1.102 122.419 121.223 0.156 0.000 1.970 297 L HA -0.219 4.121 4.340 0.000 0.000 0.212 297 L C 2.163 178.965 176.870 -0.113 0.000 1.071 297 L CA 2.092 56.899 54.840 -0.055 0.000 0.751 297 L CB -0.994 40.994 42.059 -0.119 0.000 0.889 297 L HN 0.161 nan 8.230 nan 0.000 0.432 298 K N -0.531 119.890 120.400 0.036 0.000 2.057 298 K HA -0.118 4.202 4.320 0.000 0.000 0.207 298 K C 2.048 178.732 176.600 0.140 0.000 1.049 298 K CA 1.413 57.787 56.287 0.145 0.000 0.931 298 K CB -0.395 32.260 32.500 0.259 0.000 0.714 298 K HN 0.534 nan 8.250 nan 0.000 0.440 299 A N 0.862 123.721 122.820 0.065 0.000 1.872 299 A HA -0.117 4.203 4.320 0.000 0.000 0.214 299 A C 2.251 179.865 177.584 0.050 0.000 1.187 299 A CA 1.824 53.902 52.037 0.069 0.000 0.614 299 A CB -0.915 18.182 19.000 0.163 0.000 0.826 299 A HN 0.216 nan 8.150 nan 0.000 0.442 300 T N 0.508 114.980 114.554 -0.136 0.000 2.720 300 T HA -0.100 4.250 4.350 0.000 0.000 0.268 300 T C 2.155 176.820 174.700 -0.057 0.000 1.037 300 T CA 1.775 63.762 62.100 -0.189 0.000 1.144 300 T CB -0.432 68.158 68.868 -0.462 0.000 0.864 300 T HN 0.586 nan 8.240 nan 0.000 0.444 301 A N 1.063 123.877 122.820 -0.010 0.000 1.969 301 A HA 0.284 4.604 4.320 0.000 0.000 0.218 301 A C 2.572 180.243 177.584 0.146 0.000 1.169 301 A CA 1.566 53.668 52.037 0.108 0.000 0.635 301 A CB -0.839 18.256 19.000 0.158 0.000 0.810 301 A HN 0.503 nan 8.150 nan 0.000 0.445 302 A N -1.020 121.865 122.820 0.108 0.000 1.968 302 A HA -0.091 4.229 4.320 0.000 0.000 0.217 302 A C 2.227 179.828 177.584 0.027 0.000 1.169 302 A CA 1.447 53.381 52.037 -0.170 0.000 0.638 302 A CB -1.132 17.394 19.000 -0.791 0.000 0.812 302 A HN 0.579 nan 8.150 nan 0.000 0.446 303 C N -0.739 118.681 119.300 0.201 0.000 2.413 303 C HA -0.112 4.348 4.460 0.000 0.000 0.277 303 C C 2.858 177.865 174.990 0.028 0.000 1.228 303 C CA 1.190 60.338 59.018 0.217 0.000 1.731 303 C CB -1.302 26.520 27.740 0.138 0.000 2.042 303 C HN 0.624 nan 8.230 nan 0.000 0.468 304 R N 1.149 121.591 120.500 -0.097 0.000 2.083 304 R HA -0.120 4.220 4.340 0.000 0.000 0.237 304 R C 2.409 178.440 176.300 -0.449 0.000 1.137 304 R CA 1.674 57.608 56.100 -0.278 0.000 0.951 304 R CB -0.624 29.437 30.300 -0.400 0.000 0.851 304 R HN 0.554 nan 8.270 nan 0.000 0.434 305 A N 1.048 123.578 122.820 -0.484 0.000 1.978 305 A HA -0.103 4.217 4.320 0.000 0.000 0.220 305 A C 2.150 179.678 177.584 -0.093 0.000 1.170 305 A CA 1.814 53.694 52.037 -0.262 0.000 0.636 305 A CB -0.380 18.552 19.000 -0.114 0.000 0.810 305 A HN 0.419 nan 8.150 nan 0.000 0.448 306 A N -1.797 120.999 122.820 -0.041 0.000 2.308 306 A HA 0.370 4.690 4.320 0.000 0.000 0.217 306 A C 0.893 178.487 177.584 0.017 0.000 1.216 306 A CA 0.581 52.631 52.037 0.023 0.000 0.864 306 A CB -0.238 18.836 19.000 0.123 0.000 0.902 306 A HN 0.436 nan 8.150 nan 0.000 0.499 307 K N -0.947 119.447 120.400 -0.009 0.000 3.125 307 K HA -0.156 4.164 4.320 0.000 0.000 0.268 307 K C -0.984 175.623 176.600 0.010 0.000 1.078 307 K CA 0.172 56.456 56.287 -0.005 0.000 0.775 307 K CB -1.843 30.658 32.500 0.002 0.000 1.253 307 K HN 0.345 nan 8.250 nan 0.000 0.486 308 L N 1.111 122.349 121.223 0.026 0.000 2.452 308 L HA 0.130 4.471 4.340 0.000 0.000 0.267 308 L C 1.027 177.904 176.870 0.011 0.000 1.188 308 L CA 0.623 55.478 54.840 0.025 0.000 0.821 308 L CB 0.542 42.632 42.059 0.051 0.000 1.102 308 L HN 0.109 nan 8.230 nan 0.000 0.470 309 Q N 1.544 121.345 119.800 0.002 0.000 2.293 309 Q HA 0.190 4.530 4.340 0.000 0.000 0.261 309 Q C -0.814 175.176 176.000 -0.017 0.000 0.960 309 Q CA -0.602 55.196 55.803 -0.007 0.000 0.882 309 Q CB 1.540 30.271 28.738 -0.012 0.000 1.275 309 Q HN 0.538 nan 8.270 nan 0.000 0.445 310 D N 0.822 121.212 120.400 -0.017 0.000 2.697 310 D HA -0.167 4.473 4.640 0.000 0.000 0.235 310 D C -0.649 175.634 176.300 -0.028 0.000 1.167 310 D CA 0.572 54.558 54.000 -0.024 0.000 0.656 310 D CB -1.201 39.574 40.800 -0.041 0.000 1.025 310 D HN 0.512 nan 8.370 nan 0.000 0.419 311 C N 0.684 119.975 119.300 -0.014 0.000 2.633 311 C HA 0.222 4.682 4.460 0.000 0.000 0.415 311 C C 1.259 176.245 174.990 -0.007 0.000 1.393 311 C CA 0.083 59.091 59.018 -0.017 0.000 1.700 311 C CB 0.085 27.822 27.740 -0.006 0.000 2.541 311 C HN 0.265 nan 8.230 nan 0.000 0.603 312 T N 6.247 120.790 114.554 -0.019 0.000 2.807 312 T HA 0.613 4.963 4.350 0.000 0.000 0.279 312 T C -0.192 174.523 174.700 0.025 0.000 0.993 312 T CA -0.323 61.792 62.100 0.025 0.000 0.970 312 T CB 1.036 69.890 68.868 -0.024 0.000 0.950 312 T HN 0.747 nan 8.240 nan 0.000 0.441 313 M N 2.280 121.939 119.600 0.098 0.000 2.716 313 M HA 0.882 5.362 4.480 0.000 0.000 0.307 313 M C -1.712 174.705 176.300 0.197 0.000 1.223 313 M CA -1.338 54.014 55.300 0.086 0.000 0.871 313 M CB 1.780 34.403 32.600 0.039 0.000 1.739 313 M HN 0.393 nan 8.290 nan 0.000 0.475 314 L N 2.045 123.345 121.223 0.129 0.000 2.409 314 L HA 0.773 5.113 4.340 0.000 0.000 0.272 314 L C -1.748 175.141 176.870 0.031 0.000 0.980 314 L CA -0.415 54.493 54.840 0.114 0.000 0.826 314 L CB 2.240 44.369 42.059 0.117 0.000 1.268 314 L HN 0.692 nan 8.230 nan 0.000 0.407 315 V N 4.412 124.334 119.914 0.013 0.000 2.588 315 V HA 0.581 4.701 4.120 0.000 0.000 0.304 315 V C -0.672 175.314 176.094 -0.180 0.000 1.042 315 V CA -0.743 61.552 62.300 -0.007 0.000 0.877 315 V CB 1.952 33.861 31.823 0.143 0.000 0.996 315 V HN 0.787 nan 8.190 nan 0.000 0.425 316 N N 3.672 122.219 118.700 -0.254 0.000 2.540 316 N HA 0.473 5.213 4.740 0.000 0.000 0.275 316 N C 0.641 176.109 175.510 -0.071 0.000 1.053 316 N CA 0.266 53.034 53.050 -0.470 0.000 0.876 316 N CB 2.296 40.287 38.487 -0.827 0.000 1.284 316 N HN 1.021 nan 8.380 nan 0.000 0.518 317 G N 3.395 112.287 108.800 0.154 0.000 2.660 317 G HA2 -0.399 3.561 3.960 0.000 0.000 0.321 317 G HA3 -0.399 3.561 3.960 0.000 0.000 0.321 317 G C 0.512 175.281 174.900 -0.218 0.000 1.246 317 G CA 0.967 46.078 45.100 0.017 0.000 1.000 317 G HN 0.711 nan 8.290 nan 0.000 0.550 318 D N 0.995 121.172 120.400 -0.371 0.000 2.340 318 D HA 0.086 4.726 4.640 0.000 0.000 0.220 318 D C 0.250 176.458 176.300 -0.153 0.000 1.039 318 D CA 0.474 54.118 54.000 -0.594 0.000 0.866 318 D CB 0.003 40.387 40.800 -0.694 0.000 0.913 318 D HN 0.397 nan 8.370 nan 0.000 0.523 319 D N 0.837 121.187 120.400 -0.082 0.000 2.264 319 D HA 0.340 4.980 4.640 0.000 0.000 0.250 319 D C -0.780 175.511 176.300 -0.015 0.000 1.113 319 D CA -0.404 53.584 54.000 -0.020 0.000 0.871 319 D CB 1.618 42.398 40.800 -0.033 0.000 1.167 319 D HN 0.076 nan 8.370 nan 0.000 0.447 320 L N 4.544 125.787 121.223 0.033 0.000 2.516 320 L HA 0.449 4.789 4.340 0.000 0.000 0.267 320 L C -1.930 174.927 176.870 -0.022 0.000 0.957 320 L CA -0.649 54.215 54.840 0.041 0.000 0.860 320 L CB 1.834 43.980 42.059 0.145 0.000 1.265 320 L HN 0.111 nan 8.230 nan 0.000 0.403 321 V N 5.867 125.731 119.914 -0.083 0.000 2.735 321 V HA 0.868 4.988 4.120 0.000 0.000 0.310 321 V C -1.386 174.553 176.094 -0.259 0.000 1.061 321 V CA -0.328 61.864 62.300 -0.180 0.000 0.913 321 V CB 2.341 34.096 31.823 -0.114 0.000 1.005 321 V HN 0.642 nan 8.190 nan 0.000 0.428 322 V N 7.473 127.088 119.914 -0.499 0.000 2.588 322 V HA 0.592 4.712 4.120 0.000 0.000 0.304 322 V C -0.512 175.392 176.094 -0.318 0.000 1.042 322 V CA -0.420 61.587 62.300 -0.488 0.000 0.877 322 V CB 1.773 33.077 31.823 -0.866 0.000 0.996 322 V HN 0.765 nan 8.190 nan 0.000 0.425 323 I N 5.020 125.505 120.570 -0.142 0.000 2.466 323 I HA 0.757 4.927 4.170 0.000 0.000 0.289 323 I C -0.145 175.925 176.117 -0.078 0.000 1.026 323 I CA -0.332 60.938 61.300 -0.051 0.000 1.078 323 I CB 1.803 39.817 38.000 0.023 0.000 1.249 323 I HN 0.893 nan 8.210 nan 0.000 0.429 324 C N 2.213 121.463 119.300 -0.083 0.000 3.336 324 C HA 0.562 5.022 4.460 0.000 0.000 0.339 324 C C -0.839 174.086 174.990 -0.108 0.000 1.468 324 C CA -0.917 58.055 59.018 -0.076 0.000 1.287 324 C CB 1.866 29.593 27.740 -0.023 0.000 1.682 324 C HN 0.647 nan 8.230 nan 0.000 0.451 325 E N 1.789 121.941 120.200 -0.079 0.000 2.259 325 E HA 0.307 4.657 4.350 0.000 0.000 0.281 325 E C 0.027 176.607 176.600 -0.034 0.000 1.037 325 E CA 0.453 56.807 56.400 -0.078 0.000 0.854 325 E CB 1.684 31.347 29.700 -0.061 0.000 1.051 325 E HN 0.704 nan 8.360 nan 0.000 0.409 326 S N 1.748 117.439 115.700 -0.015 0.000 2.564 326 S HA 0.290 4.760 4.470 0.000 0.000 0.278 326 S C 0.566 175.183 174.600 0.028 0.000 1.333 326 S CA -0.018 58.217 58.200 0.059 0.000 1.048 326 S CB 0.692 63.994 63.200 0.171 0.000 0.900 326 S HN 0.530 nan 8.310 nan 0.000 0.505 327 A N 3.465 126.306 122.820 0.036 0.000 2.465 327 A HA 0.642 4.962 4.320 0.000 0.000 0.255 327 A C 0.945 178.534 177.584 0.008 0.000 1.274 327 A CA 0.244 52.289 52.037 0.013 0.000 0.920 327 A CB -0.925 18.081 19.000 0.010 0.000 1.033 327 A HN 1.873 nan 8.150 nan 0.000 0.516 328 G N -1.441 107.367 108.800 0.013 0.000 2.617 328 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 328 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 328 G C 0.491 175.402 174.900 0.017 0.000 1.214 328 G CA 0.267 45.360 45.100 -0.012 0.000 0.796 328 G HN 1.073 nan 8.290 nan 0.000 0.654 329 T N -1.796 112.747 114.554 -0.018 0.000 2.896 329 T HA -0.039 4.311 4.350 0.000 0.000 0.263 329 T C 2.077 176.804 174.700 0.045 0.000 1.050 329 T CA 2.120 64.242 62.100 0.036 0.000 1.140 329 T CB -0.109 68.728 68.868 -0.052 0.000 0.877 329 T HN 0.590 nan 8.240 nan 0.000 0.457 330 Q N 1.684 121.491 119.800 0.012 0.000 2.030 330 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 330 Q C 2.397 178.403 176.000 0.011 0.000 0.986 330 Q CA 2.101 57.910 55.803 0.009 0.000 0.843 330 Q CB -0.194 28.543 28.738 -0.001 0.000 0.904 330 Q HN 0.827 nan 8.270 nan 0.000 0.420 331 E N -0.631 119.576 120.200 0.011 0.000 2.371 331 E HA -0.114 4.236 4.350 0.000 0.000 0.194 331 E C 0.734 177.339 176.600 0.009 0.000 1.012 331 E CA 0.872 57.276 56.400 0.008 0.000 0.860 331 E CB -0.008 29.695 29.700 0.005 0.000 0.811 331 E HN 0.351 nan 8.360 nan 0.000 0.502 332 D N 1.991 122.408 120.400 0.028 0.000 2.123 332 D HA 0.009 4.649 4.640 0.000 0.000 0.200 332 D C 2.003 178.286 176.300 -0.028 0.000 0.976 332 D CA 1.855 55.866 54.000 0.019 0.000 0.831 332 D CB -0.286 40.576 40.800 0.104 0.000 0.974 332 D HN 0.269 nan 8.370 nan 0.000 0.469 333 A N 1.138 123.957 122.820 -0.001 0.000 1.883 333 A HA -0.121 4.199 4.320 0.000 0.000 0.217 333 A C 2.307 179.869 177.584 -0.035 0.000 1.186 333 A CA 2.466 54.488 52.037 -0.024 0.000 0.624 333 A CB -0.895 18.106 19.000 0.002 0.000 0.822 333 A HN 0.234 nan 8.150 nan 0.000 0.444 334 A N -0.302 122.507 122.820 -0.018 0.000 1.940 334 A HA 0.126 4.446 4.320 0.000 0.000 0.219 334 A C 2.480 180.052 177.584 -0.020 0.000 1.176 334 A CA 2.191 54.219 52.037 -0.015 0.000 0.631 334 A CB -0.945 18.051 19.000 -0.007 0.000 0.814 334 A HN 1.097 nan 8.150 nan 0.000 0.446 335 A N -0.900 121.902 122.820 -0.031 0.000 1.930 335 A HA 0.061 4.381 4.320 0.000 0.000 0.217 335 A C 2.000 179.556 177.584 -0.047 0.000 1.175 335 A CA 1.574 53.593 52.037 -0.030 0.000 0.627 335 A CB -0.448 18.531 19.000 -0.035 0.000 0.815 335 A HN 0.394 nan 8.150 nan 0.000 0.443 336 L N -0.597 120.540 121.223 -0.142 0.000 2.109 336 L HA -0.013 4.327 4.340 0.000 0.000 0.207 336 L C 2.550 179.412 176.870 -0.014 0.000 1.086 336 L CA 1.438 56.152 54.840 -0.211 0.000 0.760 336 L CB -0.579 41.226 42.059 -0.425 0.000 0.910 336 L HN 0.307 nan 8.230 nan 0.000 0.437 337 R N -0.869 119.620 120.500 -0.019 0.000 2.083 337 R HA -0.184 4.156 4.340 0.000 0.000 0.237 337 R C 2.286 178.601 176.300 0.024 0.000 1.137 337 R CA 1.470 57.577 56.100 0.012 0.000 0.951 337 R CB -0.545 29.753 30.300 -0.004 0.000 0.851 337 R HN 0.398 nan 8.270 nan 0.000 0.434 338 A N 0.652 123.483 122.820 0.018 0.000 1.883 338 A HA -0.225 4.095 4.320 0.000 0.000 0.217 338 A C 1.990 179.581 177.584 0.012 0.000 1.186 338 A CA 1.417 53.458 52.037 0.006 0.000 0.624 338 A CB -0.767 18.238 19.000 0.008 0.000 0.822 338 A HN 0.438 nan 8.150 nan 0.000 0.444 339 F N 1.347 121.237 119.950 -0.101 0.000 2.126 339 F HA -0.173 4.354 4.527 0.000 0.000 0.299 339 F C 2.421 178.143 175.800 -0.129 0.000 1.096 339 F CA 2.352 60.284 58.000 -0.113 0.000 1.255 339 F CB -0.615 38.325 39.000 -0.100 0.000 0.997 339 F HN 0.204 nan 8.300 nan 0.000 0.479 340 T N 0.150 114.786 114.554 0.137 0.000 2.777 340 T HA -0.183 4.167 4.350 0.000 0.000 0.266 340 T C 1.671 176.337 174.700 -0.057 0.000 1.040 340 T CA 1.728 63.891 62.100 0.106 0.000 1.141 340 T CB -0.331 68.692 68.868 0.259 0.000 0.868 340 T HN 0.392 nan 8.240 nan 0.000 0.444 341 E N 1.144 121.302 120.200 -0.070 0.000 2.085 341 E HA -0.108 4.242 4.350 0.000 0.000 0.194 341 E C 2.523 178.988 176.600 -0.226 0.000 0.994 341 E CA 1.098 57.434 56.400 -0.108 0.000 0.801 341 E CB -0.240 29.413 29.700 -0.080 0.000 0.743 341 E HN 0.486 nan 8.360 nan 0.000 0.453 342 A N 1.173 123.789 122.820 -0.340 0.000 1.877 342 A HA -0.188 4.132 4.320 0.000 0.000 0.216 342 A C 2.163 179.266 177.584 -0.803 0.000 1.186 342 A CA 1.314 52.982 52.037 -0.615 0.000 0.620 342 A CB -0.334 18.302 19.000 -0.607 0.000 0.822 342 A HN 0.115 nan 8.150 nan 0.000 0.443 343 M N -0.014 119.211 119.600 -0.626 0.000 2.149 343 M HA -0.117 4.363 4.480 0.000 0.000 0.261 343 M C 2.119 178.322 176.300 -0.161 0.000 1.064 343 M CA 2.034 57.093 55.300 -0.401 0.000 1.102 343 M CB -1.881 30.419 32.600 -0.499 0.000 1.369 343 M HN 0.487 nan 8.290 nan 0.000 0.408 344 T N -0.237 114.234 114.554 -0.139 0.000 2.821 344 T HA -0.082 4.268 4.350 0.000 0.000 0.267 344 T C 1.985 176.643 174.700 -0.070 0.000 1.046 344 T CA 0.961 63.031 62.100 -0.050 0.000 1.139 344 T CB -0.158 68.690 68.868 -0.033 0.000 0.871 344 T HN 0.389 nan 8.240 nan 0.000 0.454 345 R N 0.018 120.422 120.500 -0.160 0.000 2.115 345 R HA -0.010 4.330 4.340 0.000 0.000 0.230 345 R C 1.570 177.873 176.300 0.005 0.000 1.111 345 R CA 0.912 56.941 56.100 -0.118 0.000 0.976 345 R CB -0.222 29.959 30.300 -0.197 0.000 0.870 345 R HN 0.404 nan 8.270 nan 0.000 0.445 346 Y N 0.403 120.650 120.300 -0.088 0.000 2.553 346 Y HA 0.048 4.598 4.550 0.000 0.000 0.303 346 Y C 0.886 176.740 175.900 -0.076 0.000 1.194 346 Y CA -0.263 57.775 58.100 -0.104 0.000 1.305 346 Y CB -0.473 37.955 38.460 -0.055 0.000 1.045 346 Y HN -0.023 nan 8.280 nan 0.000 0.514 347 S N -0.189 115.559 115.700 0.081 0.000 3.978 347 S HA -0.065 4.405 4.470 0.000 0.000 0.402 347 S C -0.120 174.503 174.600 0.039 0.000 0.927 347 S CA 0.467 58.696 58.200 0.049 0.000 1.197 347 S CB -1.442 61.773 63.200 0.025 0.000 0.855 347 S HN 0.799 nan 8.310 nan 0.000 0.524 348 A N 1.839 124.699 122.820 0.067 0.000 3.464 348 A HA 0.569 4.889 4.320 0.000 0.000 0.243 348 A C -2.532 175.168 177.584 0.194 0.000 1.100 348 A CA -0.543 51.557 52.037 0.105 0.000 0.957 348 A CB 0.898 19.984 19.000 0.143 0.000 1.340 348 A HN 0.431 nan 8.150 nan 0.000 0.645 349 P HA 0.342 nan 4.420 nan 0.000 0.274 349 P C -2.903 174.460 177.300 0.104 0.000 1.231 349 P CA -1.079 62.086 63.100 0.108 0.000 0.790 349 P CB 0.560 32.259 31.700 -0.003 0.000 0.951 350 P HA 0.115 nan 4.420 nan 0.000 0.281 350 P C 0.756 177.980 177.300 -0.126 0.000 1.249 350 P CA -0.009 62.976 63.100 -0.191 0.000 0.810 350 P CB 0.979 32.544 31.700 -0.224 0.000 1.008 351 G N 2.222 110.937 108.800 -0.143 0.000 2.607 351 G HA2 -0.024 3.936 3.960 0.000 0.000 0.215 351 G HA3 -0.024 3.936 3.960 0.000 0.000 0.215 351 G C -0.100 174.752 174.900 -0.080 0.000 1.275 351 G CA 0.282 45.333 45.100 -0.081 0.000 0.842 351 G HN 0.484 nan 8.290 nan 0.000 0.555 352 D N 1.660 122.007 120.400 -0.089 0.000 2.210 352 D HA 0.400 5.040 4.640 0.000 0.000 0.249 352 D C -2.435 173.817 176.300 -0.080 0.000 1.062 352 D CA -1.342 52.619 54.000 -0.065 0.000 0.891 352 D CB 1.267 42.040 40.800 -0.045 0.000 1.186 352 D HN 0.006 nan 8.370 nan 0.000 0.432 353 P HA 0.134 nan 4.420 nan 0.000 0.268 353 P C -2.293 175.006 177.300 -0.001 0.000 1.204 353 P CA -0.868 62.222 63.100 -0.015 0.000 0.768 353 P CB -0.300 31.398 31.700 -0.003 0.000 0.842 354 P HA 0.111 nan 4.420 nan 0.000 0.270 354 P C -0.741 176.551 177.300 -0.013 0.000 1.223 354 P CA 0.031 63.174 63.100 0.072 0.000 0.785 354 P CB 0.539 32.333 31.700 0.157 0.000 0.923 355 Q N 1.852 121.659 119.800 0.011 0.000 2.327 355 Q HA 0.438 4.778 4.340 0.000 0.000 0.270 355 Q C -2.514 173.467 176.000 -0.032 0.000 1.022 355 Q CA -2.318 53.477 55.803 -0.012 0.000 0.773 355 Q CB 1.118 29.865 28.738 0.015 0.000 1.251 355 Q HN 0.248 nan 8.270 nan 0.000 0.457 356 P HA 0.075 nan 4.420 nan 0.000 0.265 356 P C -0.934 176.252 177.300 -0.191 0.000 1.187 356 P CA 0.023 63.017 63.100 -0.176 0.000 0.766 356 P CB 0.665 32.274 31.700 -0.152 0.000 0.820 357 E N 1.140 121.152 120.200 -0.312 0.000 2.275 357 E HA 0.336 4.686 4.350 0.000 0.000 0.270 357 E C -1.090 175.346 176.600 -0.273 0.000 0.882 357 E CA -0.386 55.902 56.400 -0.186 0.000 0.758 357 E CB 0.857 30.540 29.700 -0.028 0.000 1.195 357 E HN 0.343 nan 8.360 nan 0.000 0.419 358 Y N 0.740 121.177 120.300 0.228 0.000 2.584 358 Y HA 0.335 4.885 4.550 0.000 0.000 0.254 358 Y C 0.062 176.211 175.900 0.416 0.000 1.177 358 Y CA -0.473 57.816 58.100 0.316 0.000 1.216 358 Y CB 1.083 39.638 38.460 0.158 0.000 1.172 358 Y HN 0.299 nan 8.280 nan 0.000 0.529 359 D N 0.014 120.595 120.400 0.302 0.000 2.787 359 D HA 0.130 4.770 4.640 0.000 0.000 0.246 359 D C 0.454 176.482 176.300 -0.452 0.000 1.150 359 D CA -0.407 53.613 54.000 0.034 0.000 0.864 359 D CB 2.225 43.043 40.800 0.029 0.000 1.481 359 D HN 0.078 nan 8.370 nan 0.000 0.509 360 L N 3.827 124.393 121.223 -1.096 0.000 2.131 360 L HA -0.039 4.301 4.340 0.000 0.000 0.210 360 L C 1.652 178.193 176.870 -0.549 0.000 1.092 360 L CA 1.902 56.004 54.840 -1.230 0.000 0.759 360 L CB -0.247 40.915 42.059 -1.495 0.000 0.903 360 L HN 0.526 nan 8.230 nan 0.000 0.435 361 E N -1.115 118.867 120.200 -0.363 0.000 2.285 361 E HA -0.128 4.222 4.350 0.000 0.000 0.194 361 E C 1.677 178.188 176.600 -0.148 0.000 0.997 361 E CA 0.416 56.692 56.400 -0.207 0.000 0.845 361 E CB -0.048 29.573 29.700 -0.132 0.000 0.782 361 E HN 0.299 nan 8.360 nan 0.000 0.491 362 L N 0.750 121.890 121.223 -0.138 0.000 2.610 362 L HA 0.095 4.435 4.340 0.000 0.000 0.232 362 L C 0.650 177.471 176.870 -0.082 0.000 1.149 362 L CA 0.670 55.462 54.840 -0.080 0.000 0.872 362 L CB -0.242 41.795 42.059 -0.037 0.000 0.992 362 L HN 0.041 nan 8.230 nan 0.000 0.447 363 I N -0.572 119.920 120.570 -0.131 0.000 2.342 363 I HA 0.137 4.307 4.170 0.000 0.000 0.291 363 I C 0.502 176.567 176.117 -0.085 0.000 1.010 363 I CA -0.099 61.140 61.300 -0.103 0.000 1.308 363 I CB 1.367 39.282 38.000 -0.141 0.000 1.400 363 I HN -0.044 nan 8.210 nan 0.000 0.488 364 T N 4.680 119.205 114.554 -0.048 0.000 2.786 364 T HA 0.474 4.824 4.350 0.000 0.000 0.283 364 T C -0.708 173.981 174.700 -0.019 0.000 0.992 364 T CA -0.433 61.648 62.100 -0.032 0.000 0.954 364 T CB 0.969 69.824 68.868 -0.021 0.000 0.934 364 T HN 0.561 nan 8.240 nan 0.000 0.440 365 S N 3.519 119.209 115.700 -0.017 0.000 2.571 365 S HA 0.463 4.933 4.470 0.000 0.000 0.284 365 S C 0.270 174.876 174.600 0.010 0.000 1.128 365 S CA -0.387 57.804 58.200 -0.014 0.000 0.970 365 S CB 0.153 63.328 63.200 -0.042 0.000 1.039 365 S HN 1.188 nan 8.310 nan 0.000 0.485 366 C N 3.808 123.118 119.300 0.017 0.000 4.235 366 C HA -0.165 4.295 4.460 0.000 0.000 0.301 366 C C 1.381 176.431 174.990 0.101 0.000 1.409 366 C CA 0.748 59.797 59.018 0.051 0.000 2.024 366 C CB -3.298 24.466 27.740 0.040 0.000 1.286 366 C HN 1.522 nan 8.230 nan 0.000 0.746 367 S N -3.147 112.598 115.700 0.074 0.000 2.608 367 S HA -0.220 4.250 4.470 0.000 0.000 0.256 367 S C 0.329 174.972 174.600 0.071 0.000 1.270 367 S CA 1.558 59.800 58.200 0.070 0.000 1.465 367 S CB -1.028 62.228 63.200 0.093 0.000 1.833 367 S HN 1.073 nan 8.310 nan 0.000 0.641 368 S N 2.925 118.684 115.700 0.099 0.000 2.593 368 S HA 0.675 5.145 4.470 0.000 0.000 0.297 368 S C -0.094 174.524 174.600 0.030 0.000 1.112 368 S CA -0.800 57.472 58.200 0.121 0.000 1.043 368 S CB 1.325 64.653 63.200 0.214 0.000 1.054 368 S HN 0.617 nan 8.310 nan 0.000 0.516 369 N N -0.277 118.423 118.700 -0.000 0.000 2.262 369 N HA 0.402 5.142 4.740 0.000 0.000 0.295 369 N C -1.180 174.258 175.510 -0.120 0.000 1.161 369 N CA -0.655 52.352 53.050 -0.070 0.000 0.767 369 N CB 1.088 39.526 38.487 -0.081 0.000 1.499 369 N HN 0.290 nan 8.380 nan 0.000 0.476 370 V N 0.689 120.509 119.914 -0.156 0.000 2.740 370 V HA 0.248 4.368 4.120 0.000 0.000 0.303 370 V C 0.667 176.636 176.094 -0.209 0.000 1.054 370 V CA 0.221 62.410 62.300 -0.185 0.000 1.106 370 V CB 0.772 32.493 31.823 -0.170 0.000 0.957 370 V HN 0.867 nan 8.190 nan 0.000 0.486 371 S N 3.165 118.670 115.700 -0.324 0.000 2.720 371 S HA 0.825 5.295 4.470 0.000 0.000 0.287 371 S C -1.139 173.422 174.600 -0.066 0.000 1.168 371 S CA -0.561 57.507 58.200 -0.219 0.000 0.832 371 S CB 2.096 65.145 63.200 -0.250 0.000 1.166 371 S HN 0.452 nan 8.310 nan 0.000 0.493 372 V N 1.197 121.151 119.914 0.066 0.000 2.769 372 V HA 0.987 5.107 4.120 0.000 0.000 0.312 372 V C 0.254 176.322 176.094 -0.044 0.000 1.061 372 V CA -0.300 61.963 62.300 -0.061 0.000 0.931 372 V CB 0.949 32.597 31.823 -0.293 0.000 1.010 372 V HN 1.161 nan 8.190 nan 0.000 0.433 373 A N 2.302 124.928 122.820 -0.324 0.000 2.524 373 A HA 0.919 5.239 4.320 0.000 0.000 0.289 373 A C -1.473 175.640 177.584 -0.784 0.000 1.248 373 A CA -0.636 51.041 52.037 -0.600 0.000 0.712 373 A CB 1.561 20.009 19.000 -0.920 0.000 1.312 373 A HN 0.948 nan 8.150 nan 0.000 0.441 374 H N 0.104 118.829 119.070 -0.575 0.000 2.569 374 H HA 0.491 5.047 4.556 0.000 0.000 0.357 374 H C -0.649 174.376 175.328 -0.505 0.000 1.153 374 H CA -0.164 55.577 56.048 -0.512 0.000 1.193 374 H CB 1.246 30.695 29.762 -0.523 0.000 1.602 374 H HN 0.835 nan 8.280 nan 0.000 0.523 375 D N 0.675 121.001 120.400 -0.123 0.000 2.447 375 D HA 0.288 4.928 4.640 0.000 0.000 0.265 375 D C 1.304 177.704 176.300 0.166 0.000 1.250 375 D CA -0.278 53.715 54.000 -0.010 0.000 1.046 375 D CB 0.527 41.323 40.800 -0.008 0.000 1.095 375 D HN 0.517 nan 8.370 nan 0.000 0.555 376 A N 0.130 123.042 122.820 0.153 0.000 1.892 376 A HA -0.229 4.091 4.320 0.000 0.000 0.218 376 A C 2.094 179.750 177.584 0.119 0.000 1.188 376 A CA 2.776 54.894 52.037 0.135 0.000 0.631 376 A CB -1.510 17.534 19.000 0.073 0.000 0.822 376 A HN 0.667 nan 8.150 nan 0.000 0.447 377 S N -2.113 113.637 115.700 0.084 0.000 2.555 377 S HA 0.340 4.810 4.470 0.000 0.000 0.230 377 S C 1.494 176.132 174.600 0.064 0.000 0.978 377 S CA 1.181 59.416 58.200 0.059 0.000 0.934 377 S CB -0.221 63.004 63.200 0.041 0.000 0.766 377 S HN 2.036 nan 8.310 nan 0.000 0.533 378 G N 1.014 109.872 108.800 0.096 0.000 2.232 378 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 378 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 378 G C 0.045 174.990 174.900 0.076 0.000 0.996 378 G CA 0.088 45.226 45.100 0.063 0.000 0.626 378 G HN 0.805 nan 8.290 nan 0.000 0.509 379 K N 1.518 121.958 120.400 0.066 0.000 2.414 379 K HA 0.391 4.711 4.320 0.000 0.000 0.272 379 K C 0.856 177.475 176.600 0.032 0.000 0.993 379 K CA -0.501 55.822 56.287 0.060 0.000 0.964 379 K CB 0.253 32.767 32.500 0.024 0.000 0.925 379 K HN 0.335 nan 8.250 nan 0.000 0.487 380 R N 1.858 122.342 120.500 -0.026 0.000 2.538 380 R HA 0.047 4.387 4.340 0.000 0.000 0.282 380 R C -0.634 175.469 176.300 -0.328 0.000 1.009 380 R CA -0.168 55.739 56.100 -0.321 0.000 1.063 380 R CB 0.385 30.481 30.300 -0.341 0.000 0.945 380 R HN 0.283 nan 8.270 nan 0.000 0.414 381 V N 4.480 124.138 119.914 -0.427 0.000 2.680 381 V HA 0.308 4.428 4.120 0.000 0.000 0.309 381 V C -0.811 175.088 176.094 -0.325 0.000 1.052 381 V CA -0.894 61.243 62.300 -0.272 0.000 0.908 381 V CB 1.548 33.264 31.823 -0.180 0.000 1.001 381 V HN 0.541 nan 8.190 nan 0.000 0.431 382 Y N 4.195 124.494 120.300 -0.001 0.000 2.387 382 Y HA 0.720 5.270 4.550 0.000 0.000 0.330 382 Y C -0.142 175.851 175.900 0.155 0.000 1.133 382 Y CA -0.351 57.776 58.100 0.045 0.000 1.152 382 Y CB 1.591 40.035 38.460 -0.026 0.000 1.215 382 Y HN 0.723 nan 8.280 nan 0.000 0.466 383 Y N -0.460 119.902 120.300 0.104 0.000 2.656 383 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 383 Y C -2.361 173.597 175.900 0.097 0.000 1.179 383 Y CA -2.282 55.863 58.100 0.075 0.000 1.050 383 Y CB 0.677 39.159 38.460 0.038 0.000 1.308 383 Y HN 0.432 nan 8.280 nan 0.000 0.456 384 L N 2.791 124.008 121.223 -0.010 0.000 2.295 384 L HA 0.719 5.059 4.340 0.000 0.000 0.285 384 L C 0.329 177.289 176.870 0.150 0.000 1.035 384 L CA -0.415 54.408 54.840 -0.029 0.000 0.806 384 L CB 1.715 43.816 42.059 0.071 0.000 1.214 384 L HN 0.982 nan 8.230 nan 0.000 0.426 385 T N 2.495 117.093 114.554 0.073 0.000 2.724 385 T HA 0.867 5.217 4.350 0.000 0.000 0.274 385 T C -1.127 173.694 174.700 0.201 0.000 0.984 385 T CA -0.636 61.624 62.100 0.267 0.000 1.024 385 T CB 1.534 70.487 68.868 0.141 0.000 1.320 385 T HN 0.809 nan 8.240 nan 0.000 0.555 386 R N 0.275 120.827 120.500 0.088 0.000 2.765 386 R HA 0.362 4.702 4.340 0.000 0.000 0.277 386 R C -1.746 174.359 176.300 -0.325 0.000 1.028 386 R CA -0.952 55.075 56.100 -0.122 0.000 0.860 386 R CB 0.198 30.377 30.300 -0.201 0.000 1.270 386 R HN 0.507 nan 8.270 nan 0.000 0.484 387 D N 2.035 122.262 120.400 -0.289 0.000 2.412 387 D HA 0.070 4.710 4.640 0.000 0.000 0.257 387 D C -1.395 174.564 176.300 -0.568 0.000 1.217 387 D CA -1.289 52.501 54.000 -0.351 0.000 0.897 387 D CB 1.278 41.957 40.800 -0.201 0.000 1.132 387 D HN 0.330 nan 8.370 nan 0.000 0.493 388 P HA 0.011 nan 4.420 nan 0.000 0.249 388 P C 1.217 178.223 177.300 -0.491 0.000 1.229 388 P CA 0.148 62.629 63.100 -1.033 0.000 0.788 388 P CB 0.272 31.181 31.700 -1.318 0.000 1.072 389 T N -0.162 114.208 114.554 -0.307 0.000 2.592 389 T HA -0.190 4.160 4.350 0.000 0.000 0.267 389 T C 1.706 176.341 174.700 -0.109 0.000 1.060 389 T CA 2.596 64.604 62.100 -0.153 0.000 1.167 389 T CB -1.283 67.530 68.868 -0.092 0.000 0.863 389 T HN 0.209 nan 8.240 nan 0.000 0.431 390 T N 2.187 116.677 114.554 -0.107 0.000 2.674 390 T HA -0.057 4.293 4.350 0.000 0.000 0.265 390 T C -0.474 174.181 174.700 -0.074 0.000 1.039 390 T CA 1.341 63.405 62.100 -0.059 0.000 1.150 390 T CB -1.339 67.531 68.868 0.003 0.000 0.864 390 T HN 0.327 nan 8.240 nan 0.000 0.427 391 P HA -0.074 nan 4.420 nan 0.000 0.216 391 P C 1.521 178.852 177.300 0.051 0.000 1.154 391 P CA 1.104 64.198 63.100 -0.011 0.000 0.865 391 P CB -0.205 31.435 31.700 -0.099 0.000 0.789 392 L N -1.607 119.603 121.223 -0.022 0.000 2.072 392 L HA -0.092 4.248 4.340 0.000 0.000 0.205 392 L C 2.520 179.428 176.870 0.064 0.000 1.079 392 L CA 1.338 56.196 54.840 0.030 0.000 0.752 392 L CB -1.154 40.888 42.059 -0.029 0.000 0.906 392 L HN -0.067 nan 8.230 nan 0.000 0.436 393 A N 0.315 123.158 122.820 0.039 0.000 1.908 393 A HA -0.247 4.073 4.320 0.000 0.000 0.218 393 A C 2.375 180.027 177.584 0.113 0.000 1.181 393 A CA 1.747 53.825 52.037 0.068 0.000 0.627 393 A CB -0.522 18.486 19.000 0.014 0.000 0.818 393 A HN 0.323 nan 8.150 nan 0.000 0.445 394 R N -0.787 119.755 120.500 0.069 0.000 2.075 394 R HA -0.048 4.292 4.340 0.000 0.000 0.232 394 R C 2.505 178.973 176.300 0.280 0.000 1.126 394 R CA 1.134 57.301 56.100 0.112 0.000 0.963 394 R CB -0.444 29.875 30.300 0.032 0.000 0.858 394 R HN 0.527 nan 8.270 nan 0.000 0.435 395 A N 1.221 124.223 122.820 0.304 0.000 1.902 395 A HA -0.124 4.196 4.320 0.000 0.000 0.217 395 A C 2.357 180.157 177.584 0.360 0.000 1.181 395 A CA 1.690 54.006 52.037 0.464 0.000 0.623 395 A CB -0.620 18.668 19.000 0.480 0.000 0.818 395 A HN 0.401 nan 8.150 nan 0.000 0.443 396 A N -1.157 121.795 122.820 0.220 0.000 1.877 396 A HA -0.195 4.125 4.320 0.000 0.000 0.216 396 A C 2.129 179.849 177.584 0.226 0.000 1.186 396 A CA 1.441 53.575 52.037 0.163 0.000 0.620 396 A CB -0.961 18.122 19.000 0.139 0.000 0.822 396 A HN 0.839 nan 8.150 nan 0.000 0.443 397 W N 0.857 122.215 121.300 0.097 0.000 2.333 397 W HA -0.192 4.468 4.660 0.000 0.000 0.316 397 W C 1.831 178.423 176.519 0.122 0.000 1.215 397 W CA 2.140 59.537 57.345 0.086 0.000 1.278 397 W CB -0.451 29.036 29.460 0.045 0.000 1.154 397 W HN 0.539 nan 8.180 nan 0.000 0.486 398 E N -0.597 119.879 120.200 0.462 0.000 2.160 398 E HA -0.191 4.159 4.350 0.000 0.000 0.195 398 E C 2.094 178.881 176.600 0.311 0.000 0.991 398 E CA 2.343 58.988 56.400 0.408 0.000 0.810 398 E CB -0.266 29.756 29.700 0.537 0.000 0.742 398 E HN 0.114 nan 8.360 nan 0.000 0.466 399 T N 0.142 114.857 114.554 0.269 0.000 2.737 399 T HA -0.137 4.213 4.350 0.000 0.000 0.265 399 T C 1.903 176.640 174.700 0.061 0.000 1.038 399 T CA 1.258 63.449 62.100 0.151 0.000 1.144 399 T CB -0.162 68.771 68.868 0.109 0.000 0.866 399 T HN 0.259 nan 8.240 nan 0.000 0.434 400 A N 1.284 124.099 122.820 -0.007 0.000 1.930 400 A HA 0.140 4.460 4.320 0.000 0.000 0.215 400 A C 1.270 178.782 177.584 -0.121 0.000 1.176 400 A CA 0.581 52.562 52.037 -0.094 0.000 0.632 400 A CB 0.046 18.936 19.000 -0.183 0.000 0.819 400 A HN 0.357 nan 8.150 nan 0.000 0.445 401 R N 0.009 120.416 120.500 -0.156 0.000 2.480 401 R HA 0.273 4.613 4.340 0.000 0.000 0.306 401 R C -0.760 175.587 176.300 0.078 0.000 0.958 401 R CA -0.676 55.359 56.100 -0.109 0.000 0.861 401 R CB 1.172 31.273 30.300 -0.332 0.000 1.171 401 R HN 0.558 nan 8.270 nan 0.000 0.445 402 H N 2.835 121.933 119.070 0.046 0.000 3.001 402 H HA 0.027 4.583 4.556 0.000 0.000 0.334 402 H C -0.821 174.582 175.328 0.125 0.000 1.034 402 H CA 0.873 56.979 56.048 0.097 0.000 1.420 402 H CB 0.772 30.572 29.762 0.063 0.000 1.405 402 H HN 0.712 nan 8.280 nan 0.000 0.593 403 T N 2.855 117.122 114.554 -0.477 0.000 2.903 403 T HA 0.249 4.599 4.350 0.000 0.000 0.299 403 T C -2.021 172.426 174.700 -0.422 0.000 1.093 403 T CA -1.539 60.393 62.100 -0.280 0.000 1.002 403 T CB 2.167 71.042 68.868 0.011 0.000 1.127 403 T HN 0.385 nan 8.240 nan 0.000 0.488 404 P HA 0.145 nan 4.420 nan 0.000 0.218 404 P C 0.235 177.513 177.300 -0.036 0.000 1.152 404 P CA 0.525 63.583 63.100 -0.070 0.000 0.826 404 P CB 0.176 31.878 31.700 0.003 0.000 0.790 405 I N 1.420 121.963 120.570 -0.044 0.000 2.359 405 I HA 0.179 4.349 4.170 0.000 0.000 0.294 405 I C 0.214 176.286 176.117 -0.075 0.000 0.987 405 I CA -0.807 60.460 61.300 -0.055 0.000 1.225 405 I CB 0.789 38.764 38.000 -0.041 0.000 1.366 405 I HN -0.095 nan 8.210 nan 0.000 0.466 406 N N 4.869 123.471 118.700 -0.163 0.000 2.678 406 N HA 0.070 4.810 4.740 0.000 0.000 0.231 406 N C 1.144 176.449 175.510 -0.342 0.000 1.038 406 N CA -0.063 52.811 53.050 -0.293 0.000 0.932 406 N CB 1.298 39.368 38.487 -0.696 0.000 1.176 406 N HN 0.573 nan 8.380 nan 0.000 0.511 407 S N 1.432 117.067 115.700 -0.109 0.000 2.442 407 S HA -0.107 4.363 4.470 0.000 0.000 0.236 407 S C 1.780 176.383 174.600 0.005 0.000 1.007 407 S CA 0.054 58.230 58.200 -0.040 0.000 0.965 407 S CB -0.380 62.839 63.200 0.032 0.000 0.773 407 S HN 0.792 nan 8.310 nan 0.000 0.504 408 W N 1.248 122.513 121.300 -0.059 0.000 2.363 408 W HA -0.018 4.642 4.660 0.000 0.000 0.296 408 W C 1.597 178.031 176.519 -0.141 0.000 1.212 408 W CA 0.357 57.630 57.345 -0.122 0.000 1.260 408 W CB -0.949 28.222 29.460 -0.481 0.000 1.131 408 W HN 0.340 nan 8.180 nan 0.000 0.530 409 L N 2.858 123.551 121.223 -0.883 0.000 2.044 409 L HA 0.191 4.531 4.340 0.000 0.000 0.205 409 L C 2.723 179.420 176.870 -0.288 0.000 1.075 409 L CA 2.739 57.087 54.840 -0.820 0.000 0.747 409 L CB -1.503 39.855 42.059 -1.169 0.000 0.903 409 L HN 0.065 nan 8.230 nan 0.000 0.435 410 G N -0.365 108.296 108.800 -0.232 0.000 2.469 410 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 410 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 410 G C 1.512 176.437 174.900 0.042 0.000 1.136 410 G CA 0.968 46.018 45.100 -0.084 0.000 0.759 410 G HN 0.459 nan 8.290 nan 0.000 0.562 411 N N 0.301 119.081 118.700 0.132 0.000 2.250 411 N HA 0.043 4.783 4.740 0.000 0.000 0.181 411 N C 2.308 177.962 175.510 0.239 0.000 1.017 411 N CA 0.443 53.687 53.050 0.324 0.000 0.866 411 N CB -0.090 38.668 38.487 0.450 0.000 0.985 411 N HN 0.326 nan 8.380 nan 0.000 0.429 412 I N 1.160 121.829 120.570 0.165 0.000 2.163 412 I HA -0.268 3.902 4.170 0.000 0.000 0.243 412 I C 2.048 178.215 176.117 0.083 0.000 1.085 412 I CA 1.041 62.414 61.300 0.122 0.000 1.347 412 I CB -0.219 37.901 38.000 0.200 0.000 1.044 412 I HN 0.041 nan 8.210 nan 0.000 0.408 413 I N 0.005 120.632 120.570 0.095 0.000 2.127 413 I HA -0.328 3.842 4.170 0.000 0.000 0.241 413 I C 2.525 178.757 176.117 0.192 0.000 1.075 413 I CA 1.450 62.834 61.300 0.140 0.000 1.334 413 I CB -0.251 37.819 38.000 0.116 0.000 1.040 413 I HN 0.226 nan 8.210 nan 0.000 0.405 414 M N -1.052 118.590 119.600 0.070 0.000 2.349 414 M HA -0.085 4.395 4.480 0.000 0.000 0.266 414 M C 1.078 177.237 176.300 -0.235 0.000 1.076 414 M CA 1.604 56.859 55.300 -0.075 0.000 1.126 414 M CB -0.535 31.923 32.600 -0.236 0.000 1.392 414 M HN 0.219 nan 8.290 nan 0.000 0.440 415 Y N -0.558 119.744 120.300 0.004 0.000 2.696 415 Y HA 0.465 5.015 4.550 0.000 0.000 0.260 415 Y C 1.899 177.547 175.900 -0.420 0.000 1.165 415 Y CA -0.230 57.755 58.100 -0.191 0.000 1.189 415 Y CB -0.821 37.450 38.460 -0.315 0.000 1.180 415 Y HN 0.160 nan 8.280 nan 0.000 0.538 416 A N 1.319 123.952 122.820 -0.312 0.000 1.929 416 A HA -0.251 4.069 4.320 0.000 0.000 0.221 416 A C -0.269 177.048 177.584 -0.445 0.000 1.211 416 A CA 2.224 54.026 52.037 -0.392 0.000 0.657 416 A CB -1.627 17.097 19.000 -0.460 0.000 0.827 416 A HN 0.293 nan 8.150 nan 0.000 0.462 417 P HA -0.011 nan 4.420 nan 0.000 0.223 417 P C 0.774 177.865 177.300 -0.348 0.000 1.151 417 P CA 1.391 64.253 63.100 -0.398 0.000 0.787 417 P CB -0.683 30.814 31.700 -0.339 0.000 0.788 418 T N -2.364 111.986 114.554 -0.340 0.000 2.932 418 T HA 0.037 4.388 4.350 0.000 0.000 0.312 418 T C 1.178 175.483 174.700 -0.658 0.000 1.071 418 T CA -0.521 61.316 62.100 -0.438 0.000 1.128 418 T CB 0.459 68.772 68.868 -0.924 0.000 0.984 418 T HN -0.158 nan 8.240 nan 0.000 0.549 419 L N 2.618 123.344 121.223 -0.829 0.000 2.079 419 L HA 0.001 4.341 4.340 0.000 0.000 0.210 419 L C 2.366 178.949 176.870 -0.478 0.000 1.081 419 L CA 1.721 56.070 54.840 -0.817 0.000 0.752 419 L CB -0.702 40.783 42.059 -0.958 0.000 0.896 419 L HN 0.919 nan 8.230 nan 0.000 0.433 420 W N -1.018 120.086 121.300 -0.326 0.000 2.407 420 W HA 0.059 4.719 4.660 0.000 0.000 0.305 420 W C 2.147 178.541 176.519 -0.209 0.000 1.196 420 W CA 0.711 57.903 57.345 -0.256 0.000 1.311 420 W CB -1.565 27.777 29.460 -0.196 0.000 1.135 420 W HN 0.265 nan 8.180 nan 0.000 0.514 421 A N 1.693 124.125 122.820 -0.646 0.000 1.978 421 A HA -0.174 4.146 4.320 0.000 0.000 0.220 421 A C 2.248 179.696 177.584 -0.227 0.000 1.170 421 A CA 1.996 53.778 52.037 -0.425 0.000 0.636 421 A CB -0.717 17.879 19.000 -0.673 0.000 0.810 421 A HN 0.375 nan 8.150 nan 0.000 0.448 422 R N -1.452 118.836 120.500 -0.353 0.000 2.064 422 R HA 0.182 4.522 4.340 0.000 0.000 0.221 422 R C 2.280 178.386 176.300 -0.325 0.000 1.136 422 R CA 1.326 57.225 56.100 -0.335 0.000 0.980 422 R CB -0.292 29.679 30.300 -0.548 0.000 0.876 422 R HN 0.489 nan 8.270 nan 0.000 0.437 423 M N -0.093 119.188 119.600 -0.532 0.000 2.200 423 M HA -0.034 4.446 4.480 0.000 0.000 0.265 423 M C 1.891 178.049 176.300 -0.236 0.000 1.066 423 M CA 1.592 56.620 55.300 -0.454 0.000 1.127 423 M CB 0.076 32.387 32.600 -0.481 0.000 1.379 423 M HN 0.126 nan 8.290 nan 0.000 0.420 424 I N -1.177 119.140 120.570 -0.421 0.000 2.900 424 I HA -0.110 4.060 4.170 0.000 0.000 0.251 424 I C 1.956 177.868 176.117 -0.342 0.000 1.102 424 I CA 0.184 60.980 61.300 -0.840 0.000 1.457 424 I CB -0.090 37.457 38.000 -0.755 0.000 1.285 424 I HN 0.092 nan 8.210 nan 0.000 0.459 425 L N 0.287 121.501 121.223 -0.014 0.000 2.027 425 L HA -0.096 4.244 4.340 0.000 0.000 0.206 425 L C 2.444 179.586 176.870 0.453 0.000 1.074 425 L CA 2.046 57.057 54.840 0.285 0.000 0.745 425 L CB -0.602 41.656 42.059 0.331 0.000 0.898 425 L HN 0.187 nan 8.230 nan 0.000 0.433 426 M N -1.881 117.957 119.600 0.396 0.000 2.099 426 M HA -0.170 4.310 4.480 0.000 0.000 0.262 426 M C 2.075 178.883 176.300 0.847 0.000 1.067 426 M CA 1.852 57.515 55.300 0.605 0.000 1.124 426 M CB -0.577 32.207 32.600 0.307 0.000 1.353 426 M HN 0.208 nan 8.290 nan 0.000 0.410 427 T N -1.137 113.877 114.554 0.767 0.000 2.652 427 T HA -0.237 4.113 4.350 0.000 0.000 0.267 427 T C 1.651 176.656 174.700 0.508 0.000 1.039 427 T CA 1.987 64.528 62.100 0.735 0.000 1.153 427 T CB -0.597 68.708 68.868 0.729 0.000 0.863 427 T HN 0.460 nan 8.240 nan 0.000 0.428 428 H N 0.411 119.637 119.070 0.261 0.000 2.290 428 H HA -0.041 4.515 4.556 0.000 0.000 0.298 428 H C 1.805 177.061 175.328 -0.119 0.000 1.087 428 H CA 1.679 57.766 56.048 0.064 0.000 1.291 428 H CB -0.534 29.111 29.762 -0.195 0.000 1.369 428 H HN 0.355 nan 8.280 nan 0.000 0.492 429 F N -1.140 118.760 119.950 -0.083 0.000 2.234 429 F HA 0.013 4.540 4.527 0.000 0.000 0.296 429 F C 2.034 177.690 175.800 -0.241 0.000 1.089 429 F CA 0.569 58.312 58.000 -0.429 0.000 1.343 429 F CB -0.495 37.975 39.000 -0.883 0.000 1.040 429 F HN 0.137 nan 8.300 nan 0.000 0.498 430 F N -0.536 119.552 119.950 0.231 0.000 2.171 430 F HA -0.220 4.307 4.527 0.000 0.000 0.300 430 F C 2.782 178.631 175.800 0.081 0.000 1.090 430 F CA 1.604 59.736 58.000 0.219 0.000 1.293 430 F CB -0.943 38.277 39.000 0.367 0.000 1.013 430 F HN -0.106 nan 8.300 nan 0.000 0.486 431 S N 0.508 116.319 115.700 0.186 0.000 2.365 431 S HA -0.220 4.250 4.470 0.000 0.000 0.225 431 S C 2.116 176.698 174.600 -0.030 0.000 1.039 431 S CA 1.671 59.901 58.200 0.050 0.000 1.033 431 S CB -0.521 62.696 63.200 0.029 0.000 0.887 431 S HN 0.330 nan 8.310 nan 0.000 0.447 432 I N 0.654 121.139 120.570 -0.142 0.000 2.202 432 I HA -0.152 4.018 4.170 0.000 0.000 0.242 432 I C 2.127 178.213 176.117 -0.051 0.000 1.091 432 I CA 0.759 61.962 61.300 -0.161 0.000 1.368 432 I CB -0.282 37.525 38.000 -0.321 0.000 1.058 432 I HN 0.296 nan 8.210 nan 0.000 0.410 433 L N -0.171 121.040 121.223 -0.020 0.000 2.046 433 L HA -0.217 4.123 4.340 0.000 0.000 0.208 433 L C 2.282 179.190 176.870 0.063 0.000 1.077 433 L CA 1.629 56.486 54.840 0.029 0.000 0.747 433 L CB -0.935 41.123 42.059 -0.002 0.000 0.896 433 L HN 0.160 nan 8.230 nan 0.000 0.432 434 L N -0.432 120.843 121.223 0.087 0.000 1.970 434 L HA -0.170 4.171 4.340 0.000 0.000 0.212 434 L C 2.513 179.408 176.870 0.043 0.000 1.071 434 L CA 2.270 57.159 54.840 0.081 0.000 0.751 434 L CB -1.777 40.330 42.059 0.081 0.000 0.889 434 L HN 0.312 nan 8.230 nan 0.000 0.432 435 A N -1.793 121.039 122.820 0.020 0.000 2.216 435 A HA -0.146 4.174 4.320 0.000 0.000 0.214 435 A C 2.020 179.608 177.584 0.007 0.000 1.160 435 A CA 0.991 53.032 52.037 0.006 0.000 0.725 435 A CB -0.297 18.696 19.000 -0.012 0.000 0.784 435 A HN 0.610 nan 8.150 nan 0.000 0.472 436 Q N -1.414 118.396 119.800 0.016 0.000 2.280 436 Q HA 0.113 4.453 4.340 0.000 0.000 0.228 436 Q C -0.662 175.358 176.000 0.034 0.000 0.857 436 Q CA 0.088 55.905 55.803 0.022 0.000 0.939 436 Q CB 0.480 29.233 28.738 0.025 0.000 1.114 436 Q HN 0.702 nan 8.270 nan 0.000 0.514 437 E N 0.442 120.668 120.200 0.043 0.000 2.340 437 E HA -0.226 4.124 4.350 0.000 0.000 0.240 437 E C -0.286 176.349 176.600 0.059 0.000 1.154 437 E CA 0.117 56.548 56.400 0.051 0.000 0.717 437 E CB -0.928 28.796 29.700 0.041 0.000 1.250 437 E HN 0.354 nan 8.360 nan 0.000 0.386 438 Q N -0.286 119.554 119.800 0.068 0.000 2.172 438 Q HA 0.138 4.478 4.340 0.000 0.000 0.217 438 Q C 1.533 177.587 176.000 0.089 0.000 0.832 438 Q CA -0.171 55.679 55.803 0.079 0.000 1.010 438 Q CB 0.491 29.282 28.738 0.089 0.000 1.133 438 Q HN 0.297 nan 8.270 nan 0.000 0.489 439 L N 1.353 122.632 121.223 0.093 0.000 2.042 439 L HA -0.185 4.155 4.340 0.000 0.000 0.210 439 L C 1.923 178.860 176.870 0.112 0.000 1.076 439 L CA 2.008 56.917 54.840 0.114 0.000 0.749 439 L CB -0.026 42.122 42.059 0.148 0.000 0.893 439 L HN 0.217 nan 8.230 nan 0.000 0.432 440 E N -1.009 119.249 120.200 0.097 0.000 2.216 440 E HA -0.126 4.224 4.350 0.000 0.000 0.192 440 E C 0.774 177.423 176.600 0.082 0.000 0.988 440 E CA -0.038 56.414 56.400 0.087 0.000 0.834 440 E CB 0.015 29.759 29.700 0.073 0.000 0.772 440 E HN 0.245 nan 8.360 nan 0.000 0.479 441 K N 2.045 122.495 120.400 0.084 0.000 2.436 441 K HA 0.114 4.434 4.320 0.000 0.000 0.282 441 K C -0.429 176.222 176.600 0.086 0.000 1.044 441 K CA -0.167 56.171 56.287 0.084 0.000 1.028 441 K CB 0.562 33.117 32.500 0.091 0.000 0.919 441 K HN -0.081 nan 8.250 nan 0.000 0.474 442 A N 5.250 128.118 122.820 0.080 0.000 2.531 442 A HA 0.246 4.566 4.320 0.000 0.000 0.236 442 A C -0.245 177.386 177.584 0.077 0.000 1.062 442 A CA 0.085 52.168 52.037 0.076 0.000 0.760 442 A CB 0.195 19.242 19.000 0.079 0.000 0.995 442 A HN 0.771 nan 8.150 nan 0.000 0.501 443 L N 1.505 122.756 121.223 0.047 0.000 2.388 443 L HA 0.385 4.725 4.340 0.000 0.000 0.264 443 L C -1.113 175.748 176.870 -0.014 0.000 0.998 443 L CA -1.027 53.824 54.840 0.019 0.000 0.817 443 L CB 2.308 44.340 42.059 -0.045 0.000 1.338 443 L HN 0.603 nan 8.230 nan 0.000 0.414 444 D N 1.253 121.649 120.400 -0.007 0.000 2.225 444 D HA 0.513 5.153 4.640 0.000 0.000 0.248 444 D C -0.376 175.867 176.300 -0.095 0.000 1.096 444 D CA -0.021 53.978 54.000 -0.003 0.000 0.863 444 D CB 1.611 42.443 40.800 0.054 0.000 1.156 444 D HN 0.614 nan 8.370 nan 0.000 0.450 445 C N 1.124 120.372 119.300 -0.088 0.000 3.321 445 C HA 0.865 5.325 4.460 0.000 0.000 0.363 445 C C -1.747 173.213 174.990 -0.050 0.000 1.705 445 C CA -0.799 58.143 59.018 -0.127 0.000 1.298 445 C CB 1.239 28.843 27.740 -0.228 0.000 2.086 445 C HN 0.686 nan 8.230 nan 0.000 0.438 446 Q N 0.805 120.577 119.800 -0.048 0.000 2.284 446 Q HA 0.770 5.110 4.340 0.000 0.000 0.269 446 Q C -1.919 174.077 176.000 -0.007 0.000 1.026 446 Q CA -0.487 55.322 55.803 0.010 0.000 0.831 446 Q CB 1.587 30.328 28.738 0.005 0.000 1.322 446 Q HN 0.641 nan 8.270 nan 0.000 0.419 447 I N 2.964 123.527 120.570 -0.011 0.000 2.377 447 I HA 0.287 4.457 4.170 0.000 0.000 0.293 447 I C -0.720 175.455 176.117 0.097 0.000 0.987 447 I CA -0.407 60.810 61.300 -0.137 0.000 1.185 447 I CB 0.794 38.441 38.000 -0.589 0.000 1.341 447 I HN 0.585 nan 8.210 nan 0.000 0.455 448 Y N 5.309 125.684 120.300 0.125 0.000 3.396 448 Y HA -0.222 4.328 4.550 0.000 0.000 0.214 448 Y C 1.579 177.520 175.900 0.068 0.000 1.203 448 Y CA 0.882 59.093 58.100 0.185 0.000 1.401 448 Y CB -1.982 36.636 38.460 0.262 0.000 1.409 448 Y HN 0.979 nan 8.280 nan 0.000 0.594 449 G N -2.127 106.801 108.800 0.214 0.000 2.234 449 G HA2 -0.034 3.926 3.960 0.000 0.000 0.260 449 G HA3 -0.034 3.926 3.960 0.000 0.000 0.260 449 G C 0.405 175.358 174.900 0.088 0.000 0.987 449 G CA 0.181 45.357 45.100 0.128 0.000 0.625 449 G HN 1.587 nan 8.290 nan 0.000 0.532 450 A N -0.427 122.446 122.820 0.089 0.000 2.301 450 A HA 0.635 4.955 4.320 0.000 0.000 0.312 450 A C 0.704 178.118 177.584 -0.283 0.000 1.182 450 A CA 0.368 52.320 52.037 -0.142 0.000 0.826 450 A CB 0.897 19.774 19.000 -0.204 0.000 1.134 450 A HN 1.560 nan 8.150 nan 0.000 0.501 451 C N 3.254 122.354 119.300 -0.333 0.000 2.585 451 C HA 0.640 5.100 4.460 0.000 0.000 0.406 451 C C -0.815 173.845 174.990 -0.549 0.000 1.312 451 C CA -0.243 58.632 59.018 -0.238 0.000 1.924 451 C CB -1.615 26.113 27.740 -0.020 0.000 2.578 451 C HN 0.633 nan 8.230 nan 0.000 0.580 452 Y N 3.370 123.534 120.300 -0.225 0.000 2.409 452 Y HA 0.415 4.965 4.550 0.000 0.000 0.343 452 Y C 0.493 176.308 175.900 -0.142 0.000 0.973 452 Y CA -0.313 57.624 58.100 -0.272 0.000 1.064 452 Y CB 1.704 39.949 38.460 -0.360 0.000 1.207 452 Y HN 0.634 nan 8.280 nan 0.000 0.452 453 S N 4.106 119.814 115.700 0.014 0.000 2.465 453 S HA 0.665 5.135 4.470 0.000 0.000 0.279 453 S C -0.826 173.834 174.600 0.099 0.000 1.201 453 S CA -0.256 57.992 58.200 0.080 0.000 1.053 453 S CB -0.384 62.880 63.200 0.107 0.000 0.953 453 S HN 0.552 nan 8.310 nan 0.000 0.488 454 I N 4.087 124.702 120.570 0.075 0.000 2.534 454 I HA 0.292 4.462 4.170 0.000 0.000 0.288 454 I C -0.175 175.974 176.117 0.054 0.000 1.077 454 I CA -0.520 60.828 61.300 0.080 0.000 1.051 454 I CB 2.109 40.152 38.000 0.072 0.000 1.234 454 I HN 0.580 nan 8.210 nan 0.000 0.425 455 E N 7.294 127.537 120.200 0.071 0.000 2.290 455 E HA 0.117 4.467 4.350 0.000 0.000 0.277 455 E C -1.691 174.960 176.600 0.085 0.000 1.035 455 E CA -1.479 54.966 56.400 0.074 0.000 0.873 455 E CB 1.018 30.764 29.700 0.077 0.000 1.029 455 E HN 0.323 nan 8.360 nan 0.000 0.419 456 P HA -0.108 nan 4.420 nan 0.000 0.225 456 P C 0.823 178.264 177.300 0.235 0.000 1.148 456 P CA 0.908 64.075 63.100 0.112 0.000 0.779 456 P CB 0.235 31.957 31.700 0.036 0.000 0.780 457 L N -0.992 120.352 121.223 0.203 0.000 2.554 457 L HA 0.015 4.355 4.340 0.000 0.000 0.226 457 L C 1.028 177.991 176.870 0.155 0.000 1.137 457 L CA 0.830 55.803 54.840 0.222 0.000 0.863 457 L CB -0.412 41.748 42.059 0.167 0.000 0.985 457 L HN -0.125 nan 8.230 nan 0.000 0.451 458 D N -0.622 119.853 120.400 0.125 0.000 2.328 458 D HA 0.006 4.646 4.640 0.000 0.000 0.221 458 D C 1.944 178.296 176.300 0.086 0.000 1.072 458 D CA 0.106 54.150 54.000 0.074 0.000 0.850 458 D CB 0.542 41.367 40.800 0.042 0.000 0.922 458 D HN 0.074 nan 8.370 nan 0.000 0.516 459 L N 1.172 122.490 121.223 0.159 0.000 2.079 459 L HA -0.067 4.273 4.340 0.000 0.000 0.210 459 L C -0.629 176.347 176.870 0.176 0.000 1.081 459 L CA 1.845 56.799 54.840 0.191 0.000 0.752 459 L CB -1.638 40.610 42.059 0.315 0.000 0.896 459 L HN 0.057 nan 8.230 nan 0.000 0.433 460 P HA -0.162 nan 4.420 nan 0.000 0.214 460 P C 1.613 178.978 177.300 0.107 0.000 1.162 460 P CA 1.045 64.208 63.100 0.106 0.000 0.879 460 P CB 0.031 31.619 31.700 -0.188 0.000 0.786 461 Q N -0.414 119.376 119.800 -0.017 0.000 2.082 461 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 461 Q C 2.174 178.161 176.000 -0.023 0.000 1.002 461 Q CA 1.771 57.549 55.803 -0.041 0.000 0.868 461 Q CB -1.221 27.477 28.738 -0.067 0.000 0.931 461 Q HN 0.255 nan 8.270 nan 0.000 0.414 462 I N -0.410 120.151 120.570 -0.014 0.000 2.179 462 I HA -0.263 3.907 4.170 0.000 0.000 0.242 462 I C 2.015 178.149 176.117 0.028 0.000 1.088 462 I CA 1.046 62.313 61.300 -0.055 0.000 1.357 462 I CB -0.243 37.750 38.000 -0.011 0.000 1.051 462 I HN 0.190 nan 8.210 nan 0.000 0.409 463 I N 0.572 121.218 120.570 0.126 0.000 2.179 463 I HA -0.311 3.859 4.170 0.000 0.000 0.242 463 I C 2.634 178.789 176.117 0.062 0.000 1.088 463 I CA 1.591 62.986 61.300 0.158 0.000 1.357 463 I CB -0.423 37.649 38.000 0.119 0.000 1.051 463 I HN 0.288 nan 8.210 nan 0.000 0.409 464 E N 1.208 121.463 120.200 0.092 0.000 2.049 464 E HA -0.279 4.071 4.350 0.000 0.000 0.198 464 E C 2.428 179.017 176.600 -0.019 0.000 1.007 464 E CA 1.410 57.839 56.400 0.048 0.000 0.809 464 E CB -0.001 29.778 29.700 0.132 0.000 0.749 464 E HN 0.244 nan 8.360 nan 0.000 0.450 465 R N -0.201 120.273 120.500 -0.043 0.000 2.081 465 R HA -0.130 4.210 4.340 0.000 0.000 0.235 465 R C 2.406 178.630 176.300 -0.127 0.000 1.131 465 R CA 0.937 56.984 56.100 -0.087 0.000 0.960 465 R CB -0.518 29.705 30.300 -0.130 0.000 0.856 465 R HN 0.284 nan 8.270 nan 0.000 0.436 466 L N -0.641 120.485 121.223 -0.162 0.000 2.179 466 L HA -0.076 4.264 4.340 0.000 0.000 0.208 466 L C 1.830 178.332 176.870 -0.614 0.000 1.096 466 L CA 1.589 56.197 54.840 -0.387 0.000 0.779 466 L CB -0.300 41.511 42.059 -0.413 0.000 0.922 466 L HN 0.258 nan 8.230 nan 0.000 0.443 467 H N -2.362 116.625 119.070 -0.138 0.000 3.457 467 H HA 0.472 5.028 4.556 0.000 0.000 0.255 467 H C 0.980 176.223 175.328 -0.142 0.000 1.082 467 H CA 0.589 56.549 56.048 -0.148 0.000 1.189 467 H CB 0.886 30.535 29.762 -0.188 0.000 1.511 467 H HN 0.168 nan 8.280 nan 0.000 0.527 468 G N 1.309 110.087 108.800 -0.036 0.000 2.712 468 G HA2 -0.230 3.730 3.960 0.000 0.000 0.683 468 G HA3 -0.230 3.730 3.960 0.000 0.000 0.683 468 G C 0.245 175.086 174.900 -0.099 0.000 1.320 468 G CA -0.241 44.835 45.100 -0.040 0.000 0.847 468 G HN 0.084 nan 8.290 nan 0.000 0.553 469 L N 1.065 122.290 121.223 0.004 0.000 2.191 469 L HA 0.038 4.378 4.340 0.000 0.000 0.212 469 L C 3.072 179.946 176.870 0.006 0.000 1.103 469 L CA 2.624 57.528 54.840 0.108 0.000 0.769 469 L CB -0.902 41.299 42.059 0.236 0.000 0.908 469 L HN 0.883 nan 8.230 nan 0.000 0.438 470 S N -0.597 115.081 115.700 -0.037 0.000 2.414 470 S HA -0.363 4.107 4.470 0.000 0.000 0.241 470 S C 2.069 176.581 174.600 -0.147 0.000 1.079 470 S CA 1.627 59.786 58.200 -0.068 0.000 1.087 470 S CB -0.263 62.893 63.200 -0.074 0.000 0.927 470 S HN 0.571 nan 8.310 nan 0.000 0.456 471 A N -0.736 121.903 122.820 -0.302 0.000 2.172 471 A HA 0.128 4.448 4.320 0.000 0.000 0.216 471 A C 1.418 178.787 177.584 -0.359 0.000 1.154 471 A CA 0.916 52.703 52.037 -0.417 0.000 0.701 471 A CB -0.551 18.105 19.000 -0.573 0.000 0.789 471 A HN 0.593 nan 8.150 nan 0.000 0.465 472 F N -0.379 119.587 119.950 0.027 0.000 2.776 472 F HA 0.117 4.644 4.527 0.000 0.000 0.300 472 F C 1.978 177.829 175.800 0.085 0.000 1.116 472 F CA 1.126 59.172 58.000 0.078 0.000 1.375 472 F CB -0.036 39.053 39.000 0.147 0.000 1.109 472 F HN 0.279 nan 8.300 nan 0.000 0.585 473 T N -3.723 110.936 114.554 0.175 0.000 3.087 473 T HA 0.304 4.654 4.350 0.000 0.000 0.283 473 T C 0.396 175.163 174.700 0.113 0.000 0.956 473 T CA -0.094 62.097 62.100 0.152 0.000 0.894 473 T CB -0.470 68.480 68.868 0.137 0.000 1.160 473 T HN -0.083 nan 8.240 nan 0.000 0.532 474 L N 3.185 124.389 121.223 -0.032 0.000 2.499 474 L HA 0.407 4.747 4.340 0.000 0.000 0.281 474 L C 0.606 177.378 176.870 -0.164 0.000 1.234 474 L CA 0.252 54.951 54.840 -0.235 0.000 0.839 474 L CB 0.072 41.837 42.059 -0.490 0.000 1.104 474 L HN 0.699 nan 8.230 nan 0.000 0.500 475 H N -1.271 117.555 119.070 -0.408 0.000 2.917 475 H HA 0.235 4.791 4.556 0.000 0.000 0.299 475 H C -0.153 175.019 175.328 -0.260 0.000 1.418 475 H CA -0.457 55.425 56.048 -0.277 0.000 1.138 475 H CB 1.010 30.737 29.762 -0.059 0.000 1.830 475 H HN 0.396 nan 8.280 nan 0.000 0.514 476 S N -0.061 115.628 115.700 -0.019 0.000 3.706 476 S HA -0.223 4.247 4.470 0.000 0.000 0.363 476 S C -0.679 173.904 174.600 -0.028 0.000 0.999 476 S CA 0.307 58.525 58.200 0.029 0.000 1.143 476 S CB -2.075 61.144 63.200 0.032 0.000 0.902 476 S HN 0.586 nan 8.310 nan 0.000 0.476 477 Y N 2.291 122.598 120.300 0.012 0.000 2.550 477 Y HA 0.223 4.773 4.550 0.000 0.000 0.343 477 Y C 1.364 177.293 175.900 0.048 0.000 1.245 477 Y CA 0.764 58.873 58.100 0.014 0.000 1.462 477 Y CB 0.382 38.852 38.460 0.017 0.000 1.340 477 Y HN 0.553 nan 8.280 nan 0.000 0.604 478 S N 3.549 119.382 115.700 0.222 0.000 2.562 478 S HA 0.090 4.560 4.470 0.000 0.000 0.281 478 S C -1.695 172.981 174.600 0.126 0.000 1.333 478 S CA -1.187 57.096 58.200 0.137 0.000 1.052 478 S CB 1.171 64.432 63.200 0.101 0.000 0.884 478 S HN 0.518 nan 8.310 nan 0.000 0.506 479 P HA -0.100 nan 4.420 nan 0.000 0.216 479 P C 1.727 179.063 177.300 0.060 0.000 1.153 479 P CA 1.943 65.087 63.100 0.073 0.000 0.858 479 P CB -0.676 31.059 31.700 0.058 0.000 0.789 480 G N 0.341 109.173 108.800 0.052 0.000 2.476 480 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 480 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 480 G C 1.699 176.622 174.900 0.040 0.000 1.164 480 G CA 1.271 46.393 45.100 0.037 0.000 0.768 480 G HN 0.324 nan 8.290 nan 0.000 0.560 481 E N 0.540 120.780 120.200 0.066 0.000 2.072 481 E HA -0.013 4.337 4.350 0.000 0.000 0.190 481 E C 2.419 179.051 176.600 0.054 0.000 0.982 481 E CA 0.698 57.143 56.400 0.075 0.000 0.803 481 E CB -0.419 29.370 29.700 0.149 0.000 0.755 481 E HN 0.487 nan 8.360 nan 0.000 0.453 482 I N 0.885 121.493 120.570 0.063 0.000 2.286 482 I HA -0.272 3.898 4.170 0.000 0.000 0.248 482 I C 2.356 178.491 176.117 0.030 0.000 1.115 482 I CA 1.039 62.363 61.300 0.041 0.000 1.392 482 I CB -0.375 37.665 38.000 0.068 0.000 1.065 482 I HN 0.240 nan 8.210 nan 0.000 0.418 483 N N 0.577 119.296 118.700 0.032 0.000 2.120 483 N HA -0.228 4.512 4.740 0.000 0.000 0.188 483 N C 2.044 177.557 175.510 0.005 0.000 1.024 483 N CA 1.222 54.285 53.050 0.021 0.000 0.852 483 N CB -0.079 38.420 38.487 0.021 0.000 1.003 483 N HN 0.331 nan 8.380 nan 0.000 0.424 484 R N 1.061 121.558 120.500 -0.004 0.000 2.075 484 R HA -0.058 4.282 4.340 0.000 0.000 0.232 484 R C 2.161 178.429 176.300 -0.053 0.000 1.126 484 R CA 0.940 57.021 56.100 -0.032 0.000 0.963 484 R CB -0.213 30.062 30.300 -0.042 0.000 0.858 484 R HN -0.046 nan 8.270 nan 0.000 0.435 485 V N 1.228 121.118 119.914 -0.040 0.000 2.255 485 V HA -0.274 3.846 4.120 0.000 0.000 0.247 485 V C 2.506 178.589 176.094 -0.018 0.000 1.051 485 V CA 2.087 64.359 62.300 -0.046 0.000 1.018 485 V CB -0.846 30.976 31.823 -0.001 0.000 0.641 485 V HN 0.591 nan 8.190 nan 0.000 0.445 486 A N 0.227 123.051 122.820 0.007 0.000 1.902 486 A HA -0.228 4.092 4.320 0.000 0.000 0.217 486 A C 2.579 180.176 177.584 0.022 0.000 1.181 486 A CA 2.432 54.486 52.037 0.029 0.000 0.623 486 A CB -0.784 18.238 19.000 0.036 0.000 0.818 486 A HN 0.665 nan 8.150 nan 0.000 0.443 487 S N -1.167 114.536 115.700 0.005 0.000 2.406 487 S HA -0.185 4.286 4.470 0.000 0.000 0.228 487 S C 2.069 176.663 174.600 -0.010 0.000 1.020 487 S CA 1.370 59.570 58.200 -0.000 0.000 0.965 487 S CB -1.268 61.927 63.200 -0.008 0.000 0.798 487 S HN 0.783 nan 8.310 nan 0.000 0.488 488 C N 1.721 121.003 119.300 -0.031 0.000 2.413 488 C HA 0.056 4.516 4.460 0.000 0.000 0.276 488 C C 2.615 177.601 174.990 -0.007 0.000 1.248 488 C CA 0.923 59.914 59.018 -0.045 0.000 1.742 488 C CB -1.767 25.910 27.740 -0.105 0.000 2.017 488 C HN 0.706 nan 8.230 nan 0.000 0.481 489 L N 0.230 121.463 121.223 0.018 0.000 2.017 489 L HA -0.142 4.198 4.340 0.000 0.000 0.208 489 L C 3.015 179.936 176.870 0.084 0.000 1.073 489 L CA 1.905 56.786 54.840 0.068 0.000 0.745 489 L CB -1.016 41.104 42.059 0.102 0.000 0.894 489 L HN 0.342 nan 8.230 nan 0.000 0.432 490 R N 0.210 120.748 120.500 0.063 0.000 2.103 490 R HA -0.201 4.139 4.340 0.000 0.000 0.242 490 R C 2.450 178.778 176.300 0.047 0.000 1.142 490 R CA 1.518 57.656 56.100 0.064 0.000 0.960 490 R CB -0.193 30.128 30.300 0.036 0.000 0.858 490 R HN 0.284 nan 8.270 nan 0.000 0.439 491 K N 0.644 121.052 120.400 0.013 0.000 2.026 491 K HA -0.121 4.199 4.320 0.000 0.000 0.208 491 K C 1.872 178.468 176.600 -0.007 0.000 1.048 491 K CA 1.284 57.553 56.287 -0.031 0.000 0.929 491 K CB 0.016 32.501 32.500 -0.024 0.000 0.713 491 K HN 0.170 nan 8.250 nan 0.000 0.439 492 L N -0.701 120.571 121.223 0.082 0.000 2.446 492 L HA 0.117 4.457 4.340 0.000 0.000 0.219 492 L C 0.950 178.009 176.870 0.315 0.000 1.116 492 L CA 0.464 55.395 54.840 0.153 0.000 0.844 492 L CB 0.122 42.239 42.059 0.098 0.000 0.970 492 L HN 0.487 nan 8.230 nan 0.000 0.457 493 G N 1.065 110.079 108.800 0.357 0.000 2.248 493 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 493 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 493 G C -0.128 174.833 174.900 0.102 0.000 1.082 493 G CA -0.092 45.142 45.100 0.222 0.000 0.863 493 G HN 0.077 nan 8.290 nan 0.000 0.495 494 V N 2.065 122.063 119.914 0.140 0.000 2.432 494 V HA 0.438 4.558 4.120 0.000 0.000 0.275 494 V C -1.155 175.068 176.094 0.214 0.000 1.043 494 V CA -1.554 60.858 62.300 0.187 0.000 0.925 494 V CB 1.534 33.476 31.823 0.198 0.000 0.985 494 V HN 0.296 nan 8.190 nan 0.000 0.466 495 P HA 0.101 nan 4.420 nan 0.000 0.264 495 P C -2.581 174.845 177.300 0.210 0.000 1.183 495 P CA -0.974 62.175 63.100 0.082 0.000 0.763 495 P CB -0.334 31.260 31.700 -0.176 0.000 0.807 496 P HA -0.031 nan 4.420 nan 0.000 0.269 496 P C 1.445 178.917 177.300 0.287 0.000 1.205 496 P CA 0.215 63.422 63.100 0.178 0.000 0.780 496 P CB 0.336 32.103 31.700 0.111 0.000 0.858 497 L N 0.986 122.374 121.223 0.276 0.000 2.013 497 L HA -0.237 4.103 4.340 0.000 0.000 0.212 497 L C 2.699 179.763 176.870 0.324 0.000 1.073 497 L CA 1.749 56.783 54.840 0.324 0.000 0.753 497 L CB -0.585 41.568 42.059 0.156 0.000 0.890 497 L HN 0.470 nan 8.230 nan 0.000 0.432 498 R N -0.241 120.388 120.500 0.215 0.000 2.159 498 R HA -0.166 4.174 4.340 0.000 0.000 0.237 498 R C 2.073 178.498 176.300 0.210 0.000 1.131 498 R CA 1.924 58.134 56.100 0.185 0.000 0.982 498 R CB -0.324 30.067 30.300 0.150 0.000 0.868 498 R HN 0.418 nan 8.270 nan 0.000 0.453 499 T N -0.693 113.968 114.554 0.179 0.000 2.746 499 T HA -0.173 4.177 4.350 0.000 0.000 0.267 499 T C 1.276 176.013 174.700 0.062 0.000 1.039 499 T CA 1.592 63.746 62.100 0.090 0.000 1.142 499 T CB -0.383 68.375 68.868 -0.183 0.000 0.866 499 T HN 0.476 nan 8.240 nan 0.000 0.444 500 W N 1.560 122.979 121.300 0.199 0.000 2.392 500 W HA 0.083 4.743 4.660 0.000 0.000 0.279 500 W C 2.714 179.406 176.519 0.289 0.000 1.225 500 W CA 0.233 57.718 57.345 0.234 0.000 1.233 500 W CB -0.247 29.349 29.460 0.226 0.000 1.122 500 W HN 0.125 nan 8.180 nan 0.000 0.561 501 R N -0.091 120.658 120.500 0.415 0.000 2.096 501 R HA -0.205 4.135 4.340 0.000 0.000 0.240 501 R C 2.135 178.441 176.300 0.011 0.000 1.139 501 R CA 2.027 58.282 56.100 0.259 0.000 0.952 501 R CB -0.633 29.693 30.300 0.043 0.000 0.854 501 R HN 0.292 nan 8.270 nan 0.000 0.436 502 H N -0.174 118.967 119.070 0.118 0.000 2.353 502 H HA -0.067 4.489 4.556 0.000 0.000 0.300 502 H C 2.163 177.496 175.328 0.010 0.000 1.090 502 H CA 1.580 57.646 56.048 0.031 0.000 1.327 502 H CB -0.113 29.648 29.762 -0.001 0.000 1.383 502 H HN 0.302 nan 8.280 nan 0.000 0.508 503 R N 0.740 121.336 120.500 0.161 0.000 2.092 503 R HA -0.013 4.327 4.340 0.000 0.000 0.231 503 R C 2.592 178.921 176.300 0.049 0.000 1.119 503 R CA 0.913 57.074 56.100 0.103 0.000 0.970 503 R CB -0.223 30.161 30.300 0.140 0.000 0.864 503 R HN 0.208 nan 8.270 nan 0.000 0.440 504 A N 1.683 124.553 122.820 0.085 0.000 1.858 504 A HA -0.162 4.158 4.320 0.000 0.000 0.216 504 A C 2.136 179.498 177.584 -0.369 0.000 1.190 504 A CA 1.127 53.069 52.037 -0.159 0.000 0.617 504 A CB -0.412 18.589 19.000 0.002 0.000 0.827 504 A HN 0.194 nan 8.150 nan 0.000 0.443 505 R N -0.515 119.844 120.500 -0.235 0.000 2.113 505 R HA -0.175 4.165 4.340 0.000 0.000 0.244 505 R C 2.688 178.881 176.300 -0.178 0.000 1.142 505 R CA 1.798 57.775 56.100 -0.205 0.000 0.953 505 R CB -0.544 29.684 30.300 -0.119 0.000 0.860 505 R HN 0.598 nan 8.270 nan 0.000 0.438 506 S N 0.177 115.801 115.700 -0.126 0.000 2.355 506 S HA -0.098 4.372 4.470 0.000 0.000 0.222 506 S C 2.079 176.591 174.600 -0.147 0.000 1.031 506 S CA 1.280 59.419 58.200 -0.102 0.000 0.993 506 S CB -0.150 63.017 63.200 -0.055 0.000 0.859 506 S HN 0.138 nan 8.310 nan 0.000 0.453 507 V N 2.330 122.113 119.914 -0.217 0.000 2.287 507 V HA -0.156 3.964 4.120 0.000 0.000 0.248 507 V C 2.783 178.658 176.094 -0.364 0.000 1.053 507 V CA 2.292 64.419 62.300 -0.288 0.000 1.027 507 V CB -0.791 30.784 31.823 -0.414 0.000 0.646 507 V HN 0.499 nan 8.190 nan 0.000 0.447 508 R N -0.158 120.039 120.500 -0.504 0.000 2.091 508 R HA -0.208 4.132 4.340 0.000 0.000 0.238 508 R C 2.306 178.504 176.300 -0.170 0.000 1.136 508 R CA 1.798 57.692 56.100 -0.343 0.000 0.959 508 R CB -0.457 29.669 30.300 -0.290 0.000 0.856 508 R HN 0.518 nan 8.270 nan 0.000 0.437 509 A N 1.172 123.903 122.820 -0.148 0.000 1.877 509 A HA -0.182 4.138 4.320 0.000 0.000 0.216 509 A C 1.988 179.533 177.584 -0.065 0.000 1.186 509 A CA 1.618 53.600 52.037 -0.092 0.000 0.620 509 A CB -0.347 18.606 19.000 -0.079 0.000 0.822 509 A HN 0.328 nan 8.150 nan 0.000 0.443 510 K N -0.421 119.940 120.400 -0.066 0.000 2.057 510 K HA -0.068 4.252 4.320 0.000 0.000 0.207 510 K C 1.886 178.480 176.600 -0.011 0.000 1.049 510 K CA 1.401 57.669 56.287 -0.032 0.000 0.931 510 K CB -0.414 32.072 32.500 -0.024 0.000 0.714 510 K HN 0.475 nan 8.250 nan 0.000 0.440 511 L N 0.835 122.046 121.223 -0.019 0.000 2.046 511 L HA -0.197 4.143 4.340 0.000 0.000 0.208 511 L C 2.408 179.283 176.870 0.008 0.000 1.077 511 L CA 1.037 55.885 54.840 0.015 0.000 0.747 511 L CB -0.433 41.629 42.059 0.005 0.000 0.896 511 L HN 0.169 nan 8.230 nan 0.000 0.432 512 L N -0.300 120.912 121.223 -0.018 0.000 1.989 512 L HA -0.239 4.101 4.340 0.000 0.000 0.211 512 L C 2.925 179.790 176.870 -0.008 0.000 1.071 512 L CA 1.749 56.579 54.840 -0.017 0.000 0.749 512 L CB -0.570 41.467 42.059 -0.037 0.000 0.890 512 L HN 0.420 nan 8.230 nan 0.000 0.431 513 S N -0.881 114.812 115.700 -0.011 0.000 2.420 513 S HA -0.279 4.191 4.470 0.000 0.000 0.237 513 S C 1.758 176.361 174.600 0.005 0.000 1.023 513 S CA 1.266 59.463 58.200 -0.006 0.000 0.991 513 S CB -0.415 62.779 63.200 -0.009 0.000 0.792 513 S HN 0.524 nan 8.310 nan 0.000 0.488 514 Q N 1.038 120.846 119.800 0.014 0.000 2.432 514 Q HA 0.289 4.629 4.340 0.000 0.000 0.205 514 Q C 1.383 177.399 176.000 0.026 0.000 0.945 514 Q CA 0.175 55.993 55.803 0.025 0.000 0.924 514 Q CB -0.306 28.457 28.738 0.041 0.000 1.016 514 Q HN 0.768 nan 8.270 nan 0.000 0.503 515 G N 0.310 109.123 108.800 0.021 0.000 2.692 515 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 515 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 515 G C 0.469 175.388 174.900 0.031 0.000 1.340 515 G CA -0.247 44.865 45.100 0.021 0.000 0.896 515 G HN 0.706 nan 8.290 nan 0.000 0.570 516 G N -1.042 107.774 108.800 0.028 0.000 2.574 516 G HA2 -0.260 3.700 3.960 0.000 0.000 0.295 516 G HA3 -0.260 3.700 3.960 0.000 0.000 0.295 516 G C 1.237 176.161 174.900 0.041 0.000 1.300 516 G CA 1.320 46.440 45.100 0.033 0.000 0.944 516 G HN 1.387 nan 8.290 nan 0.000 0.551 517 R N 0.048 120.576 120.500 0.047 0.000 2.159 517 R HA -0.077 4.263 4.340 0.000 0.000 0.237 517 R C 3.124 179.473 176.300 0.082 0.000 1.131 517 R CA 1.894 58.028 56.100 0.057 0.000 0.982 517 R CB -0.725 29.613 30.300 0.063 0.000 0.868 517 R HN 0.678 nan 8.270 nan 0.000 0.453 518 A N 1.076 123.950 122.820 0.090 0.000 1.933 518 A HA -0.082 4.238 4.320 0.000 0.000 0.218 518 A C 2.362 179.990 177.584 0.072 0.000 1.175 518 A CA 1.613 53.715 52.037 0.110 0.000 0.628 518 A CB -0.421 18.642 19.000 0.106 0.000 0.814 518 A HN 0.369 nan 8.150 nan 0.000 0.444 519 A N -0.962 121.889 122.820 0.051 0.000 1.930 519 A HA -0.048 4.272 4.320 0.000 0.000 0.217 519 A C 2.275 179.883 177.584 0.040 0.000 1.175 519 A CA 2.171 54.227 52.037 0.032 0.000 0.627 519 A CB -1.226 17.788 19.000 0.022 0.000 0.815 519 A HN 0.424 nan 8.150 nan 0.000 0.443 520 T N -0.365 114.224 114.554 0.059 0.000 2.684 520 T HA -0.227 4.123 4.350 0.000 0.000 0.267 520 T C 1.908 176.660 174.700 0.087 0.000 1.036 520 T CA 1.683 63.842 62.100 0.098 0.000 1.148 520 T CB -0.811 68.080 68.868 0.039 0.000 0.863 520 T HN 0.595 nan 8.240 nan 0.000 0.436 521 C N 1.407 120.723 119.300 0.026 0.000 2.401 521 C HA -0.017 4.443 4.460 0.000 0.000 0.276 521 C C 3.071 178.032 174.990 -0.047 0.000 1.233 521 C CA 0.461 59.442 59.018 -0.062 0.000 1.753 521 C CB -1.647 26.013 27.740 -0.133 0.000 2.029 521 C HN 0.740 nan 8.230 nan 0.000 0.478 522 G N 0.081 108.891 108.800 0.017 0.000 2.453 522 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 522 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 522 G C 1.766 176.670 174.900 0.007 0.000 1.201 522 G CA 0.483 45.622 45.100 0.065 0.000 0.784 522 G HN 0.560 nan 8.290 nan 0.000 0.545 523 R N -0.908 119.557 120.500 -0.058 0.000 2.083 523 R HA -0.107 4.233 4.340 0.000 0.000 0.237 523 R C 2.405 178.497 176.300 -0.345 0.000 1.137 523 R CA 1.743 57.721 56.100 -0.203 0.000 0.951 523 R CB -0.467 29.682 30.300 -0.252 0.000 0.851 523 R HN 0.502 nan 8.270 nan 0.000 0.434 524 Y N 0.259 120.387 120.300 -0.287 0.000 2.231 524 Y HA -0.014 4.536 4.550 0.000 0.000 0.294 524 Y C 2.262 177.938 175.900 -0.375 0.000 1.120 524 Y CA 0.820 58.595 58.100 -0.542 0.000 1.141 524 Y CB -0.169 37.686 38.460 -1.009 0.000 1.022 524 Y HN -0.075 nan 8.280 nan 0.000 0.523 525 L N -1.705 119.416 121.223 -0.171 0.000 2.072 525 L HA -0.145 4.195 4.340 0.000 0.000 0.205 525 L C 0.946 177.603 176.870 -0.355 0.000 1.079 525 L CA 1.324 56.008 54.840 -0.259 0.000 0.752 525 L CB -0.405 41.288 42.059 -0.610 0.000 0.906 525 L HN 0.161 nan 8.230 nan 0.000 0.436 526 F N -0.654 119.236 119.950 -0.100 0.000 2.668 526 F HA 0.126 4.653 4.527 0.000 0.000 0.297 526 F C 1.694 177.121 175.800 -0.622 0.000 1.124 526 F CA -0.356 57.347 58.000 -0.494 0.000 1.353 526 F CB -0.774 37.958 39.000 -0.446 0.000 0.992 526 F HN 0.029 nan 8.300 nan 0.000 0.524 527 N N 1.542 120.128 118.700 -0.191 0.000 2.094 527 N HA -0.259 4.481 4.740 0.000 0.000 0.191 527 N C 2.121 177.571 175.510 -0.100 0.000 1.023 527 N CA 2.308 55.280 53.050 -0.130 0.000 0.857 527 N CB -0.349 38.109 38.487 -0.048 0.000 1.013 527 N HN 0.508 nan 8.380 nan 0.000 0.426 528 W N -0.212 121.118 121.300 0.050 0.000 2.341 528 W HA -0.080 4.580 4.660 0.000 0.000 0.283 528 W C 1.567 178.125 176.519 0.066 0.000 1.215 528 W CA 0.935 58.316 57.345 0.060 0.000 1.211 528 W CB -1.068 28.442 29.460 0.084 0.000 1.131 528 W HN 0.160 nan 8.180 nan 0.000 0.552 529 A N 1.380 123.807 122.820 -0.656 0.000 2.072 529 A HA 0.173 4.493 4.320 0.000 0.000 0.216 529 A C 1.368 178.793 177.584 -0.264 0.000 1.156 529 A CA 1.141 52.798 52.037 -0.633 0.000 0.701 529 A CB -0.905 17.349 19.000 -1.243 0.000 0.816 529 A HN 0.128 nan 8.150 nan 0.000 0.458 530 V N -3.231 116.553 119.914 -0.218 0.000 3.295 530 V HA 0.450 4.570 4.120 0.000 0.000 0.308 530 V C 1.281 177.332 176.094 -0.072 0.000 1.068 530 V CA -0.242 61.980 62.300 -0.130 0.000 1.062 530 V CB 1.058 32.804 31.823 -0.128 0.000 1.162 530 V HN 0.382 nan 8.190 nan 0.000 0.456 531 R N -0.687 119.778 120.500 -0.058 0.000 2.102 531 R HA 0.125 4.465 4.340 0.000 0.000 0.208 531 R C 0.960 177.233 176.300 -0.045 0.000 1.131 531 R CA 0.690 56.766 56.100 -0.040 0.000 1.054 531 R CB -0.110 30.172 30.300 -0.030 0.000 0.954 531 R HN 0.821 nan 8.270 nan 0.000 0.465 532 T N 3.603 118.127 114.554 -0.050 0.000 3.058 532 T HA 0.043 4.393 4.350 0.000 0.000 0.249 532 T C -0.380 174.281 174.700 -0.064 0.000 0.949 532 T CA 0.380 62.449 62.100 -0.052 0.000 1.204 532 T CB 0.039 68.876 68.868 -0.052 0.000 0.963 532 T HN 0.009 nan 8.240 nan 0.000 0.634 533 K N 3.535 123.899 120.400 -0.060 0.000 2.379 533 K HA 0.186 4.506 4.320 0.000 0.000 0.284 533 K C 0.105 176.660 176.600 -0.075 0.000 1.044 533 K CA -0.537 55.711 56.287 -0.066 0.000 0.974 533 K CB 0.649 33.117 32.500 -0.055 0.000 0.962 533 K HN 0.278 nan 8.250 nan 0.000 0.474 534 L N 2.996 124.158 121.223 -0.102 0.000 2.439 534 L HA 0.159 4.499 4.340 0.000 0.000 0.261 534 L C 0.787 177.589 176.870 -0.113 0.000 1.153 534 L CA 0.081 54.849 54.840 -0.118 0.000 0.808 534 L CB 0.382 42.340 42.059 -0.170 0.000 1.126 534 L HN 0.291 nan 8.230 nan 0.000 0.460 535 K N 3.809 124.151 120.400 -0.096 0.000 2.206 535 K HA 0.297 4.617 4.320 0.000 0.000 0.268 535 K C -0.807 175.743 176.600 -0.083 0.000 1.111 535 K CA -0.133 56.116 56.287 -0.064 0.000 0.955 535 K CB -0.036 32.443 32.500 -0.036 0.000 1.406 535 K HN 0.458 nan 8.250 nan 0.000 0.427 536 L N 3.561 124.726 121.223 -0.095 0.000 2.485 536 L HA 0.048 4.388 4.340 0.000 0.000 0.279 536 L C 1.154 178.083 176.870 0.097 0.000 1.124 536 L CA -0.116 54.652 54.840 -0.120 0.000 0.888 536 L CB -0.393 41.598 42.059 -0.114 0.000 1.217 536 L HN 0.532 nan 8.230 nan 0.000 0.464 537 T N 1.216 115.852 114.554 0.136 0.000 2.902 537 T HA 0.521 4.871 4.350 0.000 0.000 0.280 537 T C -2.514 172.323 174.700 0.228 0.000 0.992 537 T CA -2.136 60.057 62.100 0.155 0.000 1.015 537 T CB 1.421 70.347 68.868 0.096 0.000 1.044 537 T HN 0.202 nan 8.240 nan 0.000 0.520 538 P HA 0.319 nan 4.420 nan 0.000 0.271 538 P C -0.496 176.821 177.300 0.028 0.000 1.220 538 P CA -0.371 62.785 63.100 0.093 0.000 0.768 538 P CB 0.069 31.806 31.700 0.061 0.000 0.848 539 I N 6.422 126.948 120.570 -0.073 0.000 2.436 539 I HA 0.054 4.224 4.170 0.000 0.000 0.289 539 I C -1.103 174.970 176.117 -0.073 0.000 1.083 539 I CA -1.500 59.715 61.300 -0.140 0.000 1.372 539 I CB 0.680 38.488 38.000 -0.321 0.000 1.408 539 I HN 0.332 nan 8.210 nan 0.000 0.516 540 P HA -0.270 nan 4.420 nan 0.000 0.216 540 P C 1.530 178.804 177.300 -0.043 0.000 1.157 540 P CA 1.468 64.549 63.100 -0.031 0.000 0.880 540 P CB 0.170 31.859 31.700 -0.019 0.000 0.791 541 A N -0.124 122.665 122.820 -0.052 0.000 1.986 541 A HA -0.218 4.102 4.320 0.000 0.000 0.220 541 A C 2.332 179.878 177.584 -0.065 0.000 1.171 541 A CA 2.324 54.329 52.037 -0.053 0.000 0.640 541 A CB -1.606 17.362 19.000 -0.053 0.000 0.811 541 A HN 0.231 nan 8.150 nan 0.000 0.451 542 A N 0.381 123.157 122.820 -0.074 0.000 1.908 542 A HA -0.120 4.201 4.320 0.000 0.000 0.218 542 A C 2.408 179.942 177.584 -0.083 0.000 1.181 542 A CA 2.284 54.271 52.037 -0.082 0.000 0.627 542 A CB -1.031 17.926 19.000 -0.070 0.000 0.818 542 A HN 1.078 nan 8.150 nan 0.000 0.445 543 S N -0.582 115.080 115.700 -0.063 0.000 2.507 543 S HA -0.103 4.367 4.470 0.000 0.000 0.235 543 S C 1.395 175.959 174.600 -0.061 0.000 0.988 543 S CA 1.051 59.216 58.200 -0.057 0.000 0.944 543 S CB -0.228 62.949 63.200 -0.039 0.000 0.762 543 S HN 0.691 nan 8.310 nan 0.000 0.526 544 Q N 0.148 119.909 119.800 -0.065 0.000 2.282 544 Q HA 0.363 4.703 4.340 0.000 0.000 0.206 544 Q C 0.042 175.994 176.000 -0.081 0.000 0.878 544 Q CA -0.116 55.651 55.803 -0.061 0.000 0.944 544 Q CB 0.215 28.926 28.738 -0.046 0.000 1.100 544 Q HN 0.520 nan 8.270 nan 0.000 0.509 545 L N 2.538 123.694 121.223 -0.113 0.000 2.410 545 L HA 0.053 4.393 4.340 0.000 0.000 0.273 545 L C 0.399 177.158 176.870 -0.186 0.000 1.144 545 L CA -0.164 54.581 54.840 -0.158 0.000 0.863 545 L CB 0.489 42.416 42.059 -0.221 0.000 1.140 545 L HN -0.071 nan 8.230 nan 0.000 0.463 546 D N 4.510 124.812 120.400 -0.163 0.000 2.551 546 D HA 0.067 4.707 4.640 0.000 0.000 0.223 546 D C 0.351 176.510 176.300 -0.235 0.000 1.144 546 D CA -0.242 53.672 54.000 -0.144 0.000 1.025 546 D CB 0.519 41.277 40.800 -0.070 0.000 1.085 546 D HN 0.209 nan 8.370 nan 0.000 0.506 547 L N 2.239 123.249 121.223 -0.355 0.000 2.715 547 L HA 0.074 4.414 4.340 0.000 0.000 0.238 547 L C 2.132 178.903 176.870 -0.166 0.000 1.212 547 L CA 0.278 54.772 54.840 -0.577 0.000 1.017 547 L CB -0.870 40.789 42.059 -0.667 0.000 1.269 547 L HN 0.208 nan 8.230 nan 0.000 0.452 548 S N 0.281 115.944 115.700 -0.062 0.000 2.359 548 S HA -0.127 4.343 4.470 0.000 0.000 0.224 548 S C 1.656 176.289 174.600 0.055 0.000 1.035 548 S CA 1.557 59.757 58.200 0.001 0.000 1.018 548 S CB -0.102 63.095 63.200 -0.005 0.000 0.876 548 S HN 0.542 nan 8.310 nan 0.000 0.448 549 G N -1.343 107.504 108.800 0.078 0.000 3.591 549 G HA2 0.260 4.220 3.960 0.000 0.000 0.282 549 G HA3 0.260 4.220 3.960 0.000 0.000 0.282 549 G C 0.346 175.321 174.900 0.125 0.000 1.238 549 G CA -0.402 44.713 45.100 0.025 0.000 0.993 549 G HN 0.469 nan 8.290 nan 0.000 0.542 550 W N 0.011 121.181 121.300 -0.216 0.000 2.601 550 W HA 0.402 5.062 4.660 0.000 0.000 0.292 550 W C 0.308 176.399 176.519 -0.713 0.000 1.153 550 W CA 0.203 57.211 57.345 -0.562 0.000 1.448 550 W CB 0.112 29.077 29.460 -0.825 0.000 1.113 550 W HN 0.105 nan 8.180 nan 0.000 0.548 551 F N -0.037 120.066 119.950 0.254 0.000 2.531 551 F HA 0.338 4.865 4.527 0.000 0.000 0.333 551 F C 0.413 176.303 175.800 0.151 0.000 1.292 551 F CA -0.426 57.708 58.000 0.224 0.000 1.184 551 F CB 0.023 39.127 39.000 0.174 0.000 1.426 551 F HN -0.379 nan 8.300 nan 0.000 0.559 552 V N -0.052 120.010 119.914 0.247 0.000 3.054 552 V HA 0.639 4.760 4.120 0.000 0.000 0.227 552 V C 0.769 176.966 176.094 0.172 0.000 1.252 552 V CA 0.469 62.869 62.300 0.167 0.000 1.279 552 V CB 0.412 32.313 31.823 0.131 0.000 1.118 552 V HN 0.413 nan 8.190 nan 0.000 0.504 553 A N -0.479 122.376 122.820 0.058 0.000 2.594 553 A HA 0.792 5.112 4.320 0.000 0.000 0.291 553 A C -0.254 176.892 177.584 -0.730 0.000 1.105 553 A CA 0.076 51.996 52.037 -0.195 0.000 0.694 553 A CB 1.201 19.951 19.000 -0.418 0.000 1.291 553 A HN 0.461 nan 8.150 nan 0.000 0.410 554 G N -1.087 106.959 108.800 -1.257 0.000 2.356 554 G HA2 0.529 4.489 3.960 0.000 0.000 0.298 554 G HA3 0.529 4.489 3.960 0.000 0.000 0.298 554 G C -0.918 173.320 174.900 -1.104 0.000 1.145 554 G CA -0.030 43.961 45.100 -1.848 0.000 0.850 554 G HN 0.570 nan 8.290 nan 0.000 0.487 555 Y N 0.763 120.847 120.300 -0.359 0.000 2.712 555 Y HA 0.296 4.846 4.550 0.000 0.000 0.250 555 Y C 1.213 177.056 175.900 -0.096 0.000 1.101 555 Y CA -0.862 57.141 58.100 -0.162 0.000 1.118 555 Y CB 0.408 38.816 38.460 -0.088 0.000 1.203 555 Y HN 0.402 nan 8.280 nan 0.000 0.587 556 S N 0.737 116.442 115.700 0.007 0.000 2.525 556 S HA 0.326 4.796 4.470 0.000 0.000 0.285 556 S C 1.324 175.964 174.600 0.067 0.000 1.283 556 S CA 1.362 59.594 58.200 0.053 0.000 1.072 556 S CB 0.226 63.464 63.200 0.063 0.000 0.867 556 S HN 0.961 nan 8.310 nan 0.000 0.492 557 G N 3.154 111.996 108.800 0.070 0.000 2.267 557 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 557 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 557 G C 0.525 175.470 174.900 0.075 0.000 0.998 557 G CA 0.033 45.180 45.100 0.078 0.000 0.620 557 G HN 1.115 nan 8.290 nan 0.000 0.529 558 G N -0.268 108.583 108.800 0.085 0.000 2.667 558 G HA2 0.405 4.365 3.960 0.000 0.000 0.250 558 G HA3 0.405 4.365 3.960 0.000 0.000 0.250 558 G C -0.280 174.626 174.900 0.011 0.000 1.212 558 G CA 0.625 45.777 45.100 0.086 0.000 0.874 558 G HN 0.389 nan 8.290 nan 0.000 0.561 559 D N -0.084 120.300 120.400 -0.026 0.000 2.683 559 D HA 0.265 4.905 4.640 0.000 0.000 0.309 559 D C -0.158 176.052 176.300 -0.150 0.000 1.238 559 D CA -0.431 53.520 54.000 -0.082 0.000 0.936 559 D CB -0.194 40.567 40.800 -0.065 0.000 1.001 559 D HN -0.009 nan 8.370 nan 0.000 0.505 560 I N 2.346 122.795 120.570 -0.201 0.000 2.474 560 I HA 0.376 4.546 4.170 0.000 0.000 0.294 560 I C -0.905 174.982 176.117 -0.383 0.000 1.005 560 I CA -1.015 60.060 61.300 -0.374 0.000 1.113 560 I CB 1.255 38.913 38.000 -0.570 0.000 1.289 560 I HN 0.194 nan 8.210 nan 0.000 0.436 561 Y N 5.934 125.830 120.300 -0.674 0.000 2.433 561 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 561 Y C -1.058 174.375 175.900 -0.777 0.000 1.026 561 Y CA -0.477 57.252 58.100 -0.618 0.000 1.037 561 Y CB 1.351 39.575 38.460 -0.393 0.000 1.245 561 Y HN 0.554 nan 8.280 nan 0.000 0.443 562 H N 2.514 120.934 119.070 -1.083 0.000 2.797 562 H HA 0.792 5.348 4.556 0.000 0.000 0.362 562 H C -0.805 173.951 175.328 -0.953 0.000 1.183 562 H CA -0.498 55.056 56.048 -0.824 0.000 1.197 562 H CB 2.214 31.654 29.762 -0.538 0.000 1.835 562 H HN 0.704 nan 8.280 nan 0.000 0.567 563 S N 0.000 115.531 115.700 -0.282 0.000 2.498 563 S HA 0.000 4.470 4.470 0.000 0.000 0.327 563 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 563 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517