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 3g4o_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN NSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRY DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LAXXXXXXXX XXXXXXXXGL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.513 176.600 -0.144 0.000 1.382 2 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 3 P HA 0.350 nan 4.420 nan 0.000 0.290 3 P C -0.021 176.973 177.300 -0.510 0.000 1.275 3 P CA -0.594 62.296 63.100 -0.350 0.000 0.841 3 P CB 1.378 32.857 31.700 -0.369 0.000 1.042 4 V N 0.609 120.273 119.914 -0.416 0.000 2.521 4 V HA 0.141 4.263 4.120 0.004 0.000 0.286 4 V C -0.442 175.442 176.094 -0.349 0.000 1.034 4 V CA -0.497 61.518 62.300 -0.476 0.000 1.045 4 V CB -0.913 30.574 31.823 -0.561 0.000 0.974 4 V HN 0.323 nan 8.190 nan 0.000 0.480 5 Y N 5.917 126.289 120.300 0.121 0.000 2.404 5 Y HA 0.378 4.931 4.550 0.004 0.000 0.344 5 Y C -1.422 174.566 175.900 0.148 0.000 0.970 5 Y CA -2.355 55.830 58.100 0.141 0.000 1.180 5 Y CB 1.073 39.643 38.460 0.184 0.000 1.138 5 Y HN 0.481 nan 8.280 nan 0.000 0.510 6 P HA -0.214 nan 4.420 nan 0.000 0.216 6 P C 0.889 178.261 177.300 0.120 0.000 1.157 6 P CA 1.903 65.040 63.100 0.061 0.000 0.880 6 P CB 0.231 31.929 31.700 -0.004 0.000 0.791 7 D N -1.137 119.345 120.400 0.137 0.000 2.358 7 D HA -0.131 4.512 4.640 0.004 0.000 0.241 7 D C 1.213 177.606 176.300 0.156 0.000 1.094 7 D CA 0.669 54.737 54.000 0.114 0.000 0.907 7 D CB -0.838 40.001 40.800 0.066 0.000 0.893 7 D HN 0.311 nan 8.370 nan 0.000 0.528 8 Q N -0.397 119.555 119.800 0.253 0.000 2.246 8 Q HA 0.250 4.592 4.340 0.004 0.000 0.222 8 Q C 0.516 176.748 176.000 0.386 0.000 0.851 8 Q CA -0.327 55.633 55.803 0.263 0.000 0.945 8 Q CB 1.052 29.907 28.738 0.195 0.000 1.122 8 Q HN 0.301 nan 8.270 nan 0.000 0.508 9 L N 1.478 122.952 121.223 0.419 0.000 2.483 9 L HA 0.108 4.450 4.340 0.004 0.000 0.276 9 L C 0.148 177.275 176.870 0.429 0.000 1.213 9 L CA 0.409 55.527 54.840 0.463 0.000 0.843 9 L CB 0.203 42.392 42.059 0.217 0.000 1.107 9 L HN -0.041 nan 8.230 nan 0.000 0.487 10 R N 2.064 122.823 120.500 0.432 0.000 2.510 10 R HA 0.413 4.755 4.340 0.004 0.000 0.287 10 R C -1.449 174.754 176.300 -0.161 0.000 1.084 10 R CA -0.590 55.528 56.100 0.030 0.000 0.934 10 R CB 1.296 31.387 30.300 -0.349 0.000 1.201 10 R HN 0.437 nan 8.270 nan 0.000 0.431 11 L N 4.917 125.859 121.223 -0.470 0.000 2.360 11 L HA 0.493 4.835 4.340 0.004 0.000 0.276 11 L C -1.358 175.080 176.870 -0.721 0.000 1.121 11 L CA 0.583 54.981 54.840 -0.737 0.000 0.845 11 L CB 0.224 41.650 42.059 -1.056 0.000 1.143 11 L HN 0.540 nan 8.230 nan 0.000 0.452 12 F N 2.187 121.973 119.950 -0.274 0.000 2.522 12 F HA 0.435 4.964 4.527 0.003 0.000 0.324 12 F C 0.484 176.188 175.800 -0.160 0.000 1.077 12 F CA -0.500 57.388 58.000 -0.188 0.000 0.944 12 F CB 2.040 40.958 39.000 -0.136 0.000 1.175 12 F HN 0.483 nan 8.300 nan 0.000 0.468 13 S N 2.627 118.361 115.700 0.057 0.000 2.143 13 S HA 0.440 4.912 4.470 0.004 0.000 0.188 13 S C -0.341 174.282 174.600 0.037 0.000 1.431 13 S CA -0.454 57.750 58.200 0.007 0.000 1.253 13 S CB -0.500 62.678 63.200 -0.037 0.000 1.137 13 S HN 0.674 nan 8.310 nan 0.000 0.457 14 L N 1.474 122.730 121.223 0.055 0.000 2.959 14 L HA 0.571 4.913 4.340 0.004 0.000 0.259 14 L C 1.087 177.965 176.870 0.013 0.000 1.185 14 L CA 0.064 54.924 54.840 0.033 0.000 0.998 14 L CB 0.107 42.181 42.059 0.026 0.000 1.337 14 L HN 0.843 nan 8.230 nan 0.000 0.555 15 G N 0.480 109.288 108.800 0.013 0.000 2.462 15 G HA2 -0.174 3.788 3.960 0.004 0.000 0.685 15 G HA3 -0.174 3.788 3.960 0.004 0.000 0.685 15 G C -0.829 174.077 174.900 0.011 0.000 1.295 15 G CA -0.902 44.202 45.100 0.007 0.000 0.941 15 G HN 0.079 nan 8.290 nan 0.000 0.554 16 Q N 0.515 120.320 119.800 0.009 0.000 2.262 16 Q HA 0.453 4.795 4.340 0.004 0.000 0.298 16 Q C 1.583 177.594 176.000 0.019 0.000 1.083 16 Q CA 2.199 58.010 55.803 0.013 0.000 0.962 16 Q CB -0.032 28.710 28.738 0.007 0.000 1.104 16 Q HN 2.594 nan 8.270 nan 0.000 0.376 17 G N 2.825 111.645 108.800 0.033 0.000 2.212 17 G HA2 -0.245 3.717 3.960 0.004 0.000 0.267 17 G HA3 -0.245 3.717 3.960 0.004 0.000 0.267 17 G C -0.219 174.697 174.900 0.027 0.000 1.002 17 G CA 0.333 45.458 45.100 0.042 0.000 0.729 17 G HN 0.611 nan 8.290 nan 0.000 0.517 18 V N 0.331 120.253 119.914 0.013 0.000 2.370 18 V HA 0.499 4.621 4.120 0.004 0.000 0.279 18 V C 0.896 176.954 176.094 -0.060 0.000 1.029 18 V CA -0.762 61.527 62.300 -0.019 0.000 0.870 18 V CB 1.238 33.048 31.823 -0.022 0.000 0.984 18 V HN 0.390 nan 8.190 nan 0.000 0.451 19 c N 3.551 122.075 118.600 -0.127 0.000 2.345 19 c HA 0.833 5.405 4.570 0.004 0.000 0.370 19 c C 1.196 174.936 174.090 -0.582 0.000 1.209 19 c CA -0.435 55.694 56.329 -0.333 0.000 2.133 19 c CB 1.462 43.877 42.510 -0.159 0.000 2.293 19 c HN 1.029 nan 8.230 nan 0.000 0.544 20 G N 0.201 108.186 108.800 -1.358 0.000 2.562 20 G HA2 0.392 4.354 3.960 0.004 0.000 0.275 20 G HA3 0.392 4.354 3.960 0.004 0.000 0.275 20 G C -0.763 173.947 174.900 -0.316 0.000 1.196 20 G CA -0.015 44.515 45.100 -0.949 0.000 0.908 20 G HN 0.814 nan 8.290 nan 0.000 0.524 21 D N -0.503 119.837 120.400 -0.099 0.000 2.531 21 D HA 0.047 4.689 4.640 0.004 0.000 0.239 21 D C 0.856 177.213 176.300 0.095 0.000 1.144 21 D CA 0.894 54.896 54.000 0.004 0.000 0.869 21 D CB 0.247 41.062 40.800 0.025 0.000 1.160 21 D HN 0.508 nan 8.370 nan 0.000 0.484 22 K N 0.728 121.137 120.400 0.015 0.000 3.512 22 K HA -0.239 4.083 4.320 0.004 0.000 0.309 22 K C -0.805 175.663 176.600 -0.220 0.000 1.350 22 K CA 0.664 56.903 56.287 -0.080 0.000 0.960 22 K CB -1.691 30.753 32.500 -0.093 0.000 1.290 22 K HN 0.462 nan 8.250 nan 0.000 0.454 23 Y N 0.324 120.582 120.300 -0.070 0.000 2.562 23 Y HA 0.594 5.146 4.550 0.004 0.000 0.343 23 Y C 0.386 176.263 175.900 -0.038 0.000 1.025 23 Y CA -1.009 57.073 58.100 -0.030 0.000 1.082 23 Y CB 1.335 39.789 38.460 -0.009 0.000 1.264 23 Y HN -0.011 nan 8.280 nan 0.000 0.478 24 R N 0.998 121.620 120.500 0.203 0.000 2.774 24 R HA 0.595 4.937 4.340 0.004 0.000 0.272 24 R C -3.702 172.721 176.300 0.204 0.000 1.000 24 R CA -2.651 53.534 56.100 0.142 0.000 0.906 24 R CB 1.041 31.397 30.300 0.093 0.000 1.227 24 R HN 0.279 nan 8.270 nan 0.000 0.468 25 P HA 0.071 nan 4.420 nan 0.000 0.267 25 P C -0.193 177.213 177.300 0.177 0.000 1.205 25 P CA -0.350 62.858 63.100 0.180 0.000 0.765 25 P CB 0.529 32.309 31.700 0.133 0.000 0.828 26 V N 3.735 123.772 119.914 0.204 0.000 2.763 26 V HA 0.012 4.134 4.120 0.004 0.000 0.306 26 V C 0.955 177.095 176.094 0.078 0.000 1.059 26 V CA 0.204 62.573 62.300 0.114 0.000 1.138 26 V CB -0.178 31.699 31.823 0.091 0.000 0.940 26 V HN 0.692 nan 8.190 nan 0.000 0.489 27 N N 3.684 122.392 118.700 0.013 0.000 2.477 27 N HA 0.301 5.043 4.740 0.004 0.000 0.284 27 N C 0.838 176.298 175.510 -0.083 0.000 1.182 27 N CA -0.930 52.118 53.050 -0.003 0.000 0.949 27 N CB 0.721 39.204 38.487 -0.006 0.000 1.204 27 N HN 0.522 nan 8.380 nan 0.000 0.526 28 R N 0.171 120.577 120.500 -0.157 0.000 2.119 28 R HA -0.289 4.054 4.340 0.004 0.000 0.246 28 R C 1.385 177.521 176.300 -0.274 0.000 1.146 28 R CA 2.070 57.973 56.100 -0.328 0.000 0.962 28 R CB -0.256 29.578 30.300 -0.777 0.000 0.863 28 R HN 0.873 nan 8.270 nan 0.000 0.442 29 E N 0.198 120.262 120.200 -0.227 0.000 2.038 29 E HA -0.226 4.126 4.350 0.004 0.000 0.195 29 E C 1.795 178.293 176.600 -0.170 0.000 1.000 29 E CA 1.822 58.111 56.400 -0.186 0.000 0.803 29 E CB -0.001 29.614 29.700 -0.141 0.000 0.750 29 E HN 0.532 nan 8.360 nan 0.000 0.448 30 E N 0.042 120.144 120.200 -0.163 0.000 2.077 30 E HA -0.193 4.159 4.350 0.004 0.000 0.193 30 E C 2.016 178.494 176.600 -0.203 0.000 0.989 30 E CA 0.955 57.240 56.400 -0.192 0.000 0.800 30 E CB -0.149 29.422 29.700 -0.214 0.000 0.746 30 E HN 0.353 nan 8.360 nan 0.000 0.452 31 A N 1.051 123.761 122.820 -0.184 0.000 1.969 31 A HA -0.236 4.086 4.320 0.004 0.000 0.218 31 A C 2.132 179.609 177.584 -0.179 0.000 1.169 31 A CA 1.549 53.474 52.037 -0.187 0.000 0.635 31 A CB -0.355 18.558 19.000 -0.146 0.000 0.810 31 A HN 0.132 nan 8.150 nan 0.000 0.445 32 Q N 0.778 120.473 119.800 -0.174 0.000 2.119 32 Q HA -0.126 4.216 4.340 0.004 0.000 0.201 32 Q C 2.111 178.026 176.000 -0.141 0.000 0.972 32 Q CA 2.250 57.960 55.803 -0.155 0.000 0.847 32 Q CB -0.460 28.179 28.738 -0.165 0.000 0.903 32 Q HN 0.706 nan 8.270 nan 0.000 0.433 33 S N -1.087 114.523 115.700 -0.151 0.000 2.447 33 S HA -0.068 4.404 4.470 0.004 0.000 0.233 33 S C 1.079 175.596 174.600 -0.138 0.000 1.006 33 S CA 0.747 58.864 58.200 -0.139 0.000 0.957 33 S CB -0.088 63.023 63.200 -0.149 0.000 0.773 33 S HN 0.445 nan 8.310 nan 0.000 0.507 34 V N -2.006 117.813 119.914 -0.159 0.000 2.771 34 V HA 0.518 4.640 4.120 0.004 0.000 0.355 34 V C 1.061 177.056 176.094 -0.165 0.000 1.289 34 V CA -0.668 61.539 62.300 -0.154 0.000 1.231 34 V CB -0.040 31.679 31.823 -0.174 0.000 1.396 34 V HN 0.245 nan 8.190 nan 0.000 0.628 35 K N 1.922 122.237 120.400 -0.143 0.000 2.002 35 K HA -0.166 4.157 4.320 0.004 0.000 0.209 35 K C 2.373 178.898 176.600 -0.125 0.000 1.048 35 K CA 2.223 58.428 56.287 -0.136 0.000 0.930 35 K CB -0.132 32.304 32.500 -0.106 0.000 0.714 35 K HN 0.800 nan 8.250 nan 0.000 0.438 36 S N 0.820 116.459 115.700 -0.101 0.000 2.400 36 S HA -0.146 4.326 4.470 0.004 0.000 0.232 36 S C 1.524 176.066 174.600 -0.097 0.000 1.025 36 S CA 1.416 59.565 58.200 -0.084 0.000 0.993 36 S CB -0.533 62.626 63.200 -0.069 0.000 0.808 36 S HN 0.362 nan 8.310 nan 0.000 0.478 37 N N 1.478 120.107 118.700 -0.120 0.000 2.250 37 N HA 0.105 4.847 4.740 0.004 0.000 0.181 37 N C 1.841 177.237 175.510 -0.189 0.000 1.017 37 N CA 1.481 54.455 53.050 -0.127 0.000 0.866 37 N CB -0.256 38.160 38.487 -0.119 0.000 0.985 37 N HN 0.449 nan 8.380 nan 0.000 0.429 38 I N 1.106 121.509 120.570 -0.278 0.000 2.286 38 I HA -0.174 3.999 4.170 0.004 0.000 0.245 38 I C 2.231 178.196 176.117 -0.253 0.000 1.104 38 I CA 0.767 61.786 61.300 -0.469 0.000 1.397 38 I CB -0.200 37.427 38.000 -0.621 0.000 1.072 38 I HN -0.114 nan 8.210 nan 0.000 0.417 39 V N 1.108 120.938 119.914 -0.141 0.000 2.407 39 V HA -0.194 3.928 4.120 0.004 0.000 0.248 39 V C 2.462 178.544 176.094 -0.021 0.000 1.055 39 V CA 2.050 64.325 62.300 -0.043 0.000 1.049 39 V CB -1.305 30.496 31.823 -0.036 0.000 0.662 39 V HN 0.582 nan 8.190 nan 0.000 0.455 40 G N -1.133 107.639 108.800 -0.047 0.000 2.708 40 G HA2 -0.139 3.823 3.960 0.004 0.000 0.210 40 G HA3 -0.139 3.823 3.960 0.004 0.000 0.210 40 G C 1.242 176.143 174.900 0.002 0.000 1.141 40 G CA 0.253 45.335 45.100 -0.029 0.000 0.788 40 G HN 0.491 nan 8.290 nan 0.000 0.531 41 M N -0.134 119.484 119.600 0.031 0.000 2.356 41 M HA 0.417 4.899 4.480 0.004 0.000 0.262 41 M C 0.130 176.569 176.300 0.231 0.000 1.097 41 M CA 0.162 55.537 55.300 0.124 0.000 0.991 41 M CB 0.513 33.201 32.600 0.146 0.000 1.450 41 M HN 0.077 nan 8.290 nan 0.000 0.495 42 M N -0.565 119.140 119.600 0.175 0.000 2.598 42 M HA 0.519 5.001 4.480 0.004 0.000 0.317 42 M C 0.551 176.896 176.300 0.075 0.000 1.179 42 M CA -0.754 54.659 55.300 0.187 0.000 0.936 42 M CB 1.738 34.487 32.600 0.248 0.000 1.713 42 M HN 0.075 nan 8.290 nan 0.000 0.460 43 G N 0.394 109.230 108.800 0.061 0.000 2.569 43 G HA2 0.153 4.115 3.960 0.004 0.000 0.249 43 G HA3 0.153 4.115 3.960 0.004 0.000 0.249 43 G C 0.393 175.260 174.900 -0.055 0.000 1.216 43 G CA -0.235 44.870 45.100 0.009 0.000 0.845 43 G HN 0.866 nan 8.290 nan 0.000 0.568 44 Q N 0.542 120.230 119.800 -0.186 0.000 2.045 44 Q HA -0.221 4.121 4.340 0.004 0.000 0.215 44 Q C 1.199 176.811 176.000 -0.647 0.000 1.026 44 Q CA 2.630 58.115 55.803 -0.530 0.000 0.885 44 Q CB -0.294 28.017 28.738 -0.713 0.000 0.984 44 Q HN 0.739 nan 8.270 nan 0.000 0.414 45 W N 0.916 122.224 121.300 0.013 0.000 2.937 45 W HA 0.362 5.026 4.660 0.007 0.000 0.435 45 W C -0.131 176.533 176.519 0.242 0.000 0.912 45 W CA -0.880 56.511 57.345 0.076 0.000 2.209 45 W CB -0.013 29.435 29.460 -0.019 0.000 1.144 45 W HN 0.211 nan 8.180 nan 0.000 0.762 46 Q N 1.725 121.695 119.800 0.284 0.000 2.352 46 Q HA 0.382 4.724 4.340 0.004 0.000 0.260 46 Q C -0.482 175.671 176.000 0.254 0.000 0.976 46 Q CA 0.450 56.388 55.803 0.225 0.000 0.881 46 Q CB 0.739 29.564 28.738 0.144 0.000 1.235 46 Q HN 0.280 nan 8.270 nan 0.000 0.419 47 I N 2.749 123.425 120.570 0.176 0.000 2.512 47 I HA 0.290 4.462 4.170 0.004 0.000 0.287 47 I C -1.082 175.089 176.117 0.090 0.000 1.069 47 I CA -0.478 60.897 61.300 0.125 0.000 1.056 47 I CB 2.259 40.297 38.000 0.064 0.000 1.229 47 I HN 0.523 nan 8.210 nan 0.000 0.429 48 S N 3.142 118.918 115.700 0.126 0.000 2.536 48 S HA 0.636 5.108 4.470 0.004 0.000 0.287 48 S C 0.038 174.733 174.600 0.158 0.000 1.101 48 S CA -0.762 57.488 58.200 0.084 0.000 0.950 48 S CB 2.075 65.266 63.200 -0.014 0.000 1.056 48 S HN 0.771 nan 8.310 nan 0.000 0.481 49 G N 1.534 110.399 108.800 0.109 0.000 2.442 49 G HA2 0.530 4.492 3.960 0.004 0.000 0.249 49 G HA3 0.530 4.492 3.960 0.004 0.000 0.249 49 G C -0.431 174.595 174.900 0.210 0.000 1.263 49 G CA -0.299 44.885 45.100 0.140 0.000 0.846 49 G HN 0.558 nan 8.290 nan 0.000 0.555 50 L N 0.794 122.148 121.223 0.218 0.000 2.421 50 L HA 0.717 5.059 4.340 0.004 0.000 0.267 50 L C 1.009 177.997 176.870 0.196 0.000 1.036 50 L CA -1.252 53.719 54.840 0.218 0.000 0.829 50 L CB 1.197 43.379 42.059 0.204 0.000 1.437 50 L HN 0.588 nan 8.230 nan 0.000 0.488 51 A N -0.430 122.496 122.820 0.178 0.000 2.386 51 A HA 0.301 4.623 4.320 0.004 0.000 0.248 51 A C 0.173 177.887 177.584 0.216 0.000 1.082 51 A CA 0.004 52.136 52.037 0.158 0.000 0.789 51 A CB -0.457 18.616 19.000 0.121 0.000 1.025 51 A HN 0.930 nan 8.150 nan 0.000 0.490 52 N N -0.156 118.639 118.700 0.157 0.000 2.756 52 N HA -0.135 4.607 4.740 0.004 0.000 0.248 52 N C 0.675 176.253 175.510 0.113 0.000 1.062 52 N CA 1.224 54.365 53.050 0.152 0.000 0.696 52 N CB -1.442 37.170 38.487 0.208 0.000 0.946 52 N HN 2.080 nan 8.380 nan 0.000 0.548 53 G N -2.613 106.207 108.800 0.033 0.000 2.148 53 G HA2 -0.319 3.643 3.960 0.004 0.000 0.254 53 G HA3 -0.319 3.643 3.960 0.004 0.000 0.254 53 G C -0.104 174.658 174.900 -0.231 0.000 0.981 53 G CA 0.362 45.390 45.100 -0.120 0.000 0.670 53 G HN 0.489 nan 8.290 nan 0.000 0.528 54 W N -1.441 119.869 121.300 0.018 0.000 2.578 54 W HA 0.731 5.393 4.660 0.003 0.000 0.353 54 W C 0.074 176.611 176.519 0.030 0.000 1.088 54 W CA -1.006 56.350 57.345 0.018 0.000 1.235 54 W CB 1.907 31.377 29.460 0.017 0.000 1.362 54 W HN 0.142 nan 8.180 nan 0.000 0.592 55 V N 3.110 123.216 119.914 0.320 0.000 2.925 55 V HA 0.498 4.620 4.120 0.004 0.000 0.311 55 V C -1.047 175.165 176.094 0.198 0.000 1.104 55 V CA -1.304 61.117 62.300 0.202 0.000 0.954 55 V CB 2.279 34.165 31.823 0.104 0.000 1.022 55 V HN 0.444 nan 8.190 nan 0.000 0.427 56 I N 4.478 125.158 120.570 0.185 0.000 2.493 56 I HA 0.627 4.799 4.170 0.004 0.000 0.298 56 I C -0.467 175.743 176.117 0.155 0.000 0.998 56 I CA -0.406 60.985 61.300 0.153 0.000 1.137 56 I CB 1.571 39.654 38.000 0.139 0.000 1.310 56 I HN 0.628 nan 8.210 nan 0.000 0.445 57 M N 5.439 125.113 119.600 0.124 0.000 2.578 57 M HA 0.492 4.974 4.480 0.004 0.000 0.321 57 M C 0.463 176.888 176.300 0.209 0.000 1.182 57 M CA -0.718 54.673 55.300 0.151 0.000 0.965 57 M CB 1.685 34.317 32.600 0.053 0.000 1.694 57 M HN 0.666 nan 8.290 nan 0.000 0.461 58 G N 1.117 110.087 108.800 0.283 0.000 2.716 58 G HA2 0.207 4.169 3.960 0.004 0.000 0.251 58 G HA3 0.207 4.169 3.960 0.004 0.000 0.251 58 G C -1.831 173.096 174.900 0.045 0.000 1.224 58 G CA -0.985 44.203 45.100 0.146 0.000 0.891 58 G HN 0.509 nan 8.290 nan 0.000 0.561 59 P HA -0.056 nan 4.420 nan 0.000 0.226 59 P C 1.768 178.901 177.300 -0.278 0.000 1.153 59 P CA 1.299 64.320 63.100 -0.133 0.000 0.777 59 P CB 0.017 31.633 31.700 -0.140 0.000 0.794 60 G N -0.498 107.957 108.800 -0.575 0.000 2.422 60 G HA2 -0.239 3.723 3.960 0.004 0.000 0.218 60 G HA3 -0.239 3.723 3.960 0.004 0.000 0.218 60 G C 0.815 175.385 174.900 -0.550 0.000 1.146 60 G CA 0.385 44.790 45.100 -1.158 0.000 0.769 60 G HN 0.245 nan 8.290 nan 0.000 0.547 61 Y N 0.149 120.403 120.300 -0.077 0.000 2.537 61 Y HA 0.249 4.800 4.550 0.002 0.000 0.303 61 Y C 1.280 177.212 175.900 0.053 0.000 1.176 61 Y CA -0.442 57.731 58.100 0.122 0.000 1.273 61 Y CB -0.591 37.973 38.460 0.173 0.000 1.110 61 Y HN 0.309 nan 8.280 nan 0.000 0.518 62 N N 0.401 119.159 118.700 0.096 0.000 2.714 62 N HA -0.219 4.523 4.740 0.004 0.000 0.250 62 N C 0.904 176.452 175.510 0.063 0.000 1.117 62 N CA 0.356 53.442 53.050 0.059 0.000 0.719 62 N CB -0.899 37.630 38.487 0.071 0.000 1.081 62 N HN 0.736 nan 8.380 nan 0.000 0.557 63 G N 0.727 109.574 108.800 0.079 0.000 2.273 63 G HA2 -0.331 3.631 3.960 0.004 0.000 0.280 63 G HA3 -0.331 3.631 3.960 0.004 0.000 0.280 63 G C -0.256 174.678 174.900 0.057 0.000 1.047 63 G CA 0.846 45.980 45.100 0.057 0.000 0.869 63 G HN 0.744 nan 8.290 nan 0.000 0.502 64 E N -0.710 119.546 120.200 0.092 0.000 2.354 64 E HA 0.457 4.809 4.350 0.004 0.000 0.269 64 E C 0.381 177.024 176.600 0.071 0.000 1.036 64 E CA -0.666 55.780 56.400 0.076 0.000 0.876 64 E CB 0.368 30.124 29.700 0.093 0.000 1.009 64 E HN 0.337 nan 8.360 nan 0.000 0.416 65 I N 5.825 126.433 120.570 0.064 0.000 2.328 65 I HA 0.242 4.415 4.170 0.004 0.000 0.287 65 I C -0.059 176.194 176.117 0.226 0.000 1.012 65 I CA -0.212 61.145 61.300 0.094 0.000 1.195 65 I CB 0.610 38.594 38.000 -0.027 0.000 1.350 65 I HN 0.441 nan 8.210 nan 0.000 0.464 66 K N 6.458 127.058 120.400 0.335 0.000 2.522 66 K HA 0.700 5.022 4.320 0.004 0.000 0.275 66 K C -3.177 173.583 176.600 0.267 0.000 1.006 66 K CA -2.053 54.458 56.287 0.373 0.000 0.890 66 K CB 1.859 34.447 32.500 0.147 0.000 1.475 66 K HN -0.032 nan 8.250 nan 0.000 0.441 67 P HA 0.278 nan 4.420 nan 0.000 0.271 67 P C -0.579 176.626 177.300 -0.159 0.000 1.218 67 P CA 0.226 63.097 63.100 -0.383 0.000 0.780 67 P CB 0.970 32.382 31.700 -0.480 0.000 0.901 68 G N -0.080 108.634 108.800 -0.144 0.000 2.322 68 G HA2 0.440 4.402 3.960 0.004 0.000 0.295 68 G HA3 0.440 4.402 3.960 0.004 0.000 0.295 68 G C -1.769 173.102 174.900 -0.048 0.000 1.369 68 G CA -0.388 44.667 45.100 -0.075 0.000 0.821 68 G HN 0.513 nan 8.290 nan 0.000 0.536 69 T N -0.862 113.674 114.554 -0.029 0.000 2.881 69 T HA 0.765 5.117 4.350 0.004 0.000 0.291 69 T C -0.368 174.333 174.700 0.002 0.000 0.990 69 T CA 0.552 62.644 62.100 -0.013 0.000 0.976 69 T CB 0.753 69.608 68.868 -0.023 0.000 0.970 69 T HN 1.840 nan 8.240 nan 0.000 0.438 70 A N 2.949 125.780 122.820 0.017 0.000 2.371 70 A HA 0.630 4.952 4.320 0.004 0.000 0.311 70 A C 1.086 178.678 177.584 0.013 0.000 1.068 70 A CA -0.292 51.756 52.037 0.018 0.000 0.744 70 A CB 1.321 20.340 19.000 0.032 0.000 1.239 70 A HN 1.058 nan 8.150 nan 0.000 0.435 71 S N 1.554 117.257 115.700 0.005 0.000 2.522 71 S HA -0.047 4.425 4.470 0.004 0.000 0.227 71 S C 0.501 175.099 174.600 -0.004 0.000 0.986 71 S CA 0.518 58.719 58.200 0.002 0.000 0.929 71 S CB -0.508 62.693 63.200 0.000 0.000 0.769 71 S HN 0.843 nan 8.310 nan 0.000 0.529 72 N N 0.950 119.638 118.700 -0.020 0.000 2.417 72 N HA 0.401 5.143 4.740 0.004 0.000 0.300 72 N C -1.461 174.016 175.510 -0.055 0.000 1.102 72 N CA -0.398 52.619 53.050 -0.056 0.000 0.886 72 N CB 1.476 39.892 38.487 -0.118 0.000 1.203 72 N HN -0.017 nan 8.380 nan 0.000 0.496 73 T N 0.496 115.018 114.554 -0.053 0.000 2.881 73 T HA 0.258 4.610 4.350 0.004 0.000 0.290 73 T C -0.709 174.002 174.700 0.019 0.000 1.000 73 T CA -0.446 61.671 62.100 0.028 0.000 0.978 73 T CB 0.721 69.648 68.868 0.098 0.000 0.997 73 T HN 0.440 nan 8.240 nan 0.000 0.443 74 W N 2.229 123.597 121.300 0.115 0.000 2.304 74 W HA 0.462 5.124 4.660 0.003 0.000 0.313 74 W C 0.223 176.850 176.519 0.180 0.000 1.323 74 W CA -0.363 57.053 57.345 0.119 0.000 1.223 74 W CB 0.510 30.019 29.460 0.081 0.000 1.237 74 W HN 0.575 nan 8.180 nan 0.000 0.535 75 c N 3.072 122.012 118.600 0.567 0.000 3.044 75 c HA 0.633 5.205 4.570 0.004 0.000 0.315 75 c C -1.107 173.390 174.090 0.679 0.000 1.320 75 c CA -0.884 55.769 56.329 0.540 0.000 1.582 75 c CB 1.593 44.436 42.510 0.556 0.000 2.039 75 c HN 0.487 nan 8.230 nan 0.000 0.466 76 Y N 0.656 121.269 120.300 0.520 0.000 2.482 76 Y HA 0.442 4.994 4.550 0.004 0.000 0.334 76 Y C -2.761 173.274 175.900 0.225 0.000 1.091 76 Y CA -2.006 56.334 58.100 0.401 0.000 1.027 76 Y CB 1.587 40.171 38.460 0.206 0.000 1.306 76 Y HN 0.473 nan 8.280 nan 0.000 0.446 77 P HA 0.016 nan 4.420 nan 0.000 0.261 77 P C 0.451 177.513 177.300 -0.396 0.000 1.173 77 P CA 0.828 63.482 63.100 -0.745 0.000 0.760 77 P CB 0.729 32.016 31.700 -0.689 0.000 0.783 78 T N 0.802 115.177 114.554 -0.298 0.000 2.881 78 T HA -0.120 4.232 4.350 0.004 0.000 0.270 78 T C 0.908 175.516 174.700 -0.154 0.000 1.068 78 T CA 1.378 63.391 62.100 -0.144 0.000 1.131 78 T CB -0.414 68.388 68.868 -0.110 0.000 0.871 78 T HN 0.395 nan 8.240 nan 0.000 0.479 79 N N 1.809 120.375 118.700 -0.223 0.000 2.746 79 N HA 0.263 5.005 4.740 0.004 0.000 0.250 79 N C -2.903 172.477 175.510 -0.215 0.000 1.146 79 N CA -1.414 51.526 53.050 -0.184 0.000 0.828 79 N CB 1.469 39.862 38.487 -0.157 0.000 1.158 79 N HN 0.186 nan 8.380 nan 0.000 0.519 80 P HA 0.164 nan 4.420 nan 0.000 0.277 80 P C -0.147 177.110 177.300 -0.073 0.000 1.240 80 P CA -0.361 62.617 63.100 -0.203 0.000 0.798 80 P CB 1.451 33.051 31.700 -0.166 0.000 0.979 81 V N 1.667 121.558 119.914 -0.039 0.000 2.555 81 V HA 0.166 4.288 4.120 0.004 0.000 0.286 81 V C 1.218 177.351 176.094 0.064 0.000 1.044 81 V CA 0.359 62.671 62.300 0.019 0.000 1.026 81 V CB 0.684 32.489 31.823 -0.031 0.000 0.981 81 V HN 0.683 nan 8.190 nan 0.000 0.480 82 T N 2.906 117.532 114.554 0.120 0.000 2.923 82 T HA 0.584 4.936 4.350 0.004 0.000 0.281 82 T C 0.753 175.519 174.700 0.110 0.000 0.995 82 T CA 0.518 62.728 62.100 0.183 0.000 0.985 82 T CB 1.087 70.054 68.868 0.166 0.000 1.114 82 T HN 1.580 nan 8.240 nan 0.000 0.548 83 G N 2.650 111.572 108.800 0.203 0.000 2.386 83 G HA2 -0.187 3.775 3.960 0.004 0.000 0.295 83 G HA3 -0.187 3.775 3.960 0.004 0.000 0.295 83 G C -0.053 174.979 174.900 0.220 0.000 0.979 83 G CA 0.453 45.683 45.100 0.216 0.000 1.193 83 G HN 0.781 nan 8.290 nan 0.000 0.508 84 E N -0.828 119.295 120.200 -0.128 0.000 2.415 84 E HA 0.210 4.562 4.350 0.004 0.000 0.262 84 E C 1.155 177.729 176.600 -0.043 0.000 1.038 84 E CA -0.280 56.041 56.400 -0.133 0.000 0.921 84 E CB 0.846 30.216 29.700 -0.550 0.000 0.950 84 E HN 0.472 nan 8.360 nan 0.000 0.438 85 I N 4.862 125.317 120.570 -0.193 0.000 2.581 85 I HA 0.030 4.202 4.170 0.004 0.000 0.285 85 I C -1.861 174.136 176.117 -0.199 0.000 1.129 85 I CA -1.644 59.438 61.300 -0.365 0.000 1.397 85 I CB -0.233 37.407 38.000 -0.601 0.000 1.399 85 I HN 0.209 nan 8.210 nan 0.000 0.537 86 P HA -0.022 nan 4.420 nan 0.000 0.271 86 P C -0.159 177.087 177.300 -0.090 0.000 1.238 86 P CA -0.205 62.851 63.100 -0.074 0.000 0.794 86 P CB 0.461 32.127 31.700 -0.056 0.000 0.959 87 T N 1.483 116.003 114.554 -0.057 0.000 3.060 87 T HA 0.402 4.754 4.350 0.004 0.000 0.367 87 T C -0.039 174.636 174.700 -0.042 0.000 1.229 87 T CA -0.663 61.403 62.100 -0.056 0.000 1.104 87 T CB -0.787 68.053 68.868 -0.045 0.000 1.083 87 T HN 0.134 nan 8.240 nan 0.000 0.524 88 L N 3.174 124.370 121.223 -0.046 0.000 2.479 88 L HA 0.342 4.685 4.340 0.004 0.000 0.270 88 L C 1.428 178.283 176.870 -0.025 0.000 1.236 88 L CA -0.689 54.131 54.840 -0.034 0.000 0.823 88 L CB 0.202 42.241 42.059 -0.034 0.000 1.098 88 L HN 0.642 nan 8.230 nan 0.000 0.500 89 S N 0.631 116.319 115.700 -0.021 0.000 2.593 89 S HA 0.444 4.916 4.470 0.004 0.000 0.269 89 S C 0.140 174.735 174.600 -0.009 0.000 1.334 89 S CA -0.711 57.479 58.200 -0.017 0.000 1.015 89 S CB 1.169 64.358 63.200 -0.019 0.000 0.912 89 S HN 0.726 nan 8.310 nan 0.000 0.541 90 A N 1.252 124.069 122.820 -0.005 0.000 2.531 90 A HA 0.382 4.705 4.320 0.004 0.000 0.236 90 A C -0.047 177.544 177.584 0.011 0.000 1.062 90 A CA -0.447 51.594 52.037 0.006 0.000 0.760 90 A CB -0.360 18.644 19.000 0.006 0.000 0.995 90 A HN 1.040 nan 8.150 nan 0.000 0.501 91 L N 2.262 123.501 121.223 0.026 0.000 2.260 91 L HA 0.475 4.817 4.340 0.004 0.000 0.289 91 L C -1.072 175.816 176.870 0.030 0.000 1.057 91 L CA -0.093 54.765 54.840 0.029 0.000 0.811 91 L CB 0.665 42.752 42.059 0.047 0.000 1.184 91 L HN 0.616 nan 8.230 nan 0.000 0.429 92 D N 5.665 126.076 120.400 0.017 0.000 2.233 92 D HA 0.484 5.126 4.640 0.004 0.000 0.240 92 D C -0.508 175.798 176.300 0.010 0.000 1.074 92 D CA 0.222 54.231 54.000 0.015 0.000 0.838 92 D CB 1.355 42.157 40.800 0.004 0.000 1.124 92 D HN 0.425 nan 8.370 nan 0.000 0.475 93 I N 4.085 124.663 120.570 0.013 0.000 2.354 93 I HA 0.299 4.472 4.170 0.004 0.000 0.292 93 I C -2.028 174.083 176.117 -0.011 0.000 0.989 93 I CA -2.270 59.029 61.300 -0.002 0.000 1.188 93 I CB 1.641 39.639 38.000 -0.003 0.000 1.342 93 I HN 0.138 nan 8.210 nan 0.000 0.457 94 P HA -0.026 nan 4.420 nan 0.000 0.266 94 P C -0.547 176.722 177.300 -0.053 0.000 1.195 94 P CA -0.121 62.965 63.100 -0.025 0.000 0.768 94 P CB 0.626 32.306 31.700 -0.034 0.000 0.838 95 D N 0.659 121.056 120.400 -0.006 0.000 2.474 95 D HA 0.272 4.914 4.640 0.004 0.000 0.232 95 D C 0.654 176.745 176.300 -0.348 0.000 1.177 95 D CA 1.388 55.386 54.000 -0.002 0.000 0.876 95 D CB 0.327 41.281 40.800 0.257 0.000 1.208 95 D HN 0.635 nan 8.370 nan 0.000 0.464 96 G N 1.690 110.156 108.800 -0.557 0.000 2.320 96 G HA2 0.180 4.142 3.960 0.004 0.000 0.296 96 G HA3 0.180 4.142 3.960 0.004 0.000 0.296 96 G C -1.333 173.286 174.900 -0.469 0.000 1.306 96 G CA -0.735 43.755 45.100 -1.016 0.000 0.836 96 G HN 0.444 nan 8.290 nan 0.000 0.517 97 D N -0.124 120.082 120.400 -0.323 0.000 2.357 97 D HA 0.155 4.797 4.640 0.004 0.000 0.242 97 D C 1.395 177.623 176.300 -0.120 0.000 1.153 97 D CA -0.055 53.881 54.000 -0.106 0.000 0.918 97 D CB 1.761 42.535 40.800 -0.043 0.000 1.181 97 D HN 0.626 nan 8.370 nan 0.000 0.435 98 E N 0.441 120.586 120.200 -0.093 0.000 2.130 98 E HA -0.204 4.148 4.350 0.004 0.000 0.196 98 E C 1.784 178.355 176.600 -0.049 0.000 0.998 98 E CA 1.473 57.802 56.400 -0.119 0.000 0.806 98 E CB 0.179 29.831 29.700 -0.081 0.000 0.738 98 E HN 0.391 nan 8.360 nan 0.000 0.459 99 V N 0.049 119.973 119.914 0.016 0.000 2.270 99 V HA -0.236 3.886 4.120 0.004 0.000 0.245 99 V C 1.849 178.008 176.094 0.108 0.000 1.043 99 V CA 2.058 64.434 62.300 0.126 0.000 1.014 99 V CB -0.924 30.983 31.823 0.139 0.000 0.645 99 V HN 0.102 nan 8.190 nan 0.000 0.447 100 D N 1.079 121.477 120.400 -0.003 0.000 2.106 100 D HA -0.163 4.479 4.640 0.004 0.000 0.191 100 D C 2.348 178.627 176.300 -0.035 0.000 0.997 100 D CA 1.998 55.967 54.000 -0.051 0.000 0.834 100 D CB -0.702 40.005 40.800 -0.154 0.000 0.956 100 D HN 0.419 nan 8.370 nan 0.000 0.448 101 V N 1.070 120.928 119.914 -0.093 0.000 2.282 101 V HA -0.305 3.817 4.120 0.004 0.000 0.249 101 V C 2.600 178.623 176.094 -0.119 0.000 1.057 101 V CA 1.883 64.123 62.300 -0.099 0.000 1.032 101 V CB -0.662 31.091 31.823 -0.116 0.000 0.645 101 V HN 0.230 nan 8.190 nan 0.000 0.447 102 Q N -1.383 118.319 119.800 -0.164 0.000 2.096 102 Q HA -0.255 4.087 4.340 0.004 0.000 0.204 102 Q C 2.164 177.901 176.000 -0.437 0.000 0.982 102 Q CA 2.087 57.679 55.803 -0.351 0.000 0.850 102 Q CB -0.288 28.277 28.738 -0.288 0.000 0.901 102 Q HN 0.828 nan 8.270 nan 0.000 0.422 103 W N 1.914 122.957 121.300 -0.427 0.000 2.333 103 W HA -0.217 4.445 4.660 0.003 0.000 0.316 103 W C 1.736 178.090 176.519 -0.275 0.000 1.215 103 W CA 1.572 58.652 57.345 -0.441 0.000 1.278 103 W CB -0.228 29.030 29.460 -0.336 0.000 1.154 103 W HN 0.122 nan 8.180 nan 0.000 0.486 104 R N -0.028 120.506 120.500 0.057 0.000 2.117 104 R HA -0.234 4.108 4.340 0.004 0.000 0.243 104 R C 2.186 178.402 176.300 -0.140 0.000 1.143 104 R CA 1.769 57.873 56.100 0.006 0.000 0.968 104 R CB -0.966 29.332 30.300 -0.002 0.000 0.863 104 R HN 0.238 nan 8.270 nan 0.000 0.444 105 L N 0.802 121.867 121.223 -0.263 0.000 2.007 105 L HA -0.107 4.235 4.340 0.004 0.000 0.205 105 L C 2.138 178.618 176.870 -0.650 0.000 1.073 105 L CA 1.605 56.209 54.840 -0.392 0.000 0.744 105 L CB -0.469 41.331 42.059 -0.432 0.000 0.898 105 L HN 0.050 nan 8.230 nan 0.000 0.435 106 V N -3.228 116.155 119.914 -0.884 0.000 3.510 106 V HA -0.074 4.048 4.120 0.004 0.000 0.270 106 V C 1.303 176.948 176.094 -0.748 0.000 1.201 106 V CA 1.266 62.933 62.300 -1.054 0.000 1.166 106 V CB -1.509 29.649 31.823 -1.108 0.000 0.825 106 V HN 0.619 nan 8.190 nan 0.000 0.484 107 H N -0.499 118.215 119.070 -0.592 0.000 2.594 107 H HA 0.376 4.934 4.556 0.004 0.000 0.279 107 H C 0.278 175.488 175.328 -0.197 0.000 1.042 107 H CA -0.086 55.696 56.048 -0.443 0.000 1.177 107 H CB 0.190 29.530 29.762 -0.703 0.000 1.524 107 H HN 0.375 nan 8.280 nan 0.000 0.537 108 D N 0.398 120.765 120.400 -0.055 0.000 2.365 108 D HA 0.003 4.645 4.640 0.004 0.000 0.237 108 D C 1.271 177.611 176.300 0.066 0.000 1.190 108 D CA 0.142 54.153 54.000 0.017 0.000 0.867 108 D CB 1.192 42.002 40.800 0.016 0.000 1.050 108 D HN 0.163 nan 8.370 nan 0.000 0.491 109 S N 3.309 119.035 115.700 0.043 0.000 2.338 109 S HA -0.130 4.342 4.470 0.004 0.000 0.218 109 S C 1.949 176.574 174.600 0.042 0.000 1.032 109 S CA 1.324 59.548 58.200 0.040 0.000 0.999 109 S CB -0.076 63.141 63.200 0.028 0.000 0.905 109 S HN 0.556 nan 8.310 nan 0.000 0.439 110 A N 1.561 124.401 122.820 0.033 0.000 1.972 110 A HA -0.019 4.303 4.320 0.004 0.000 0.219 110 A C 1.923 179.526 177.584 0.032 0.000 1.169 110 A CA 1.627 53.678 52.037 0.023 0.000 0.635 110 A CB -0.534 18.473 19.000 0.010 0.000 0.810 110 A HN 0.637 nan 8.150 nan 0.000 0.446 111 N N -2.898 115.837 118.700 0.059 0.000 2.322 111 N HA 0.169 4.911 4.740 0.004 0.000 0.181 111 N C 0.767 176.371 175.510 0.156 0.000 1.088 111 N CA 0.701 53.800 53.050 0.082 0.000 0.885 111 N CB 0.257 38.790 38.487 0.076 0.000 1.013 111 N HN 0.553 nan 8.380 nan 0.000 0.472 112 F N 0.242 120.177 119.950 -0.025 0.000 2.017 112 F HA 0.368 4.897 4.527 0.003 0.000 0.245 112 F C 1.729 177.508 175.800 -0.036 0.000 1.060 112 F CA -0.170 57.809 58.000 -0.035 0.000 1.231 112 F CB -0.355 38.593 39.000 -0.087 0.000 1.527 112 F HN -0.272 nan 8.300 nan 0.000 0.636 113 I N 0.977 121.562 120.570 0.024 0.000 2.118 113 I HA -0.333 3.840 4.170 0.004 0.000 0.241 113 I C 2.160 178.208 176.117 -0.116 0.000 1.070 113 I CA 1.804 63.054 61.300 -0.083 0.000 1.327 113 I CB -0.500 37.503 38.000 0.006 0.000 1.034 113 I HN 0.158 nan 8.210 nan 0.000 0.405 114 K N 0.574 120.958 120.400 -0.027 0.000 2.025 114 K HA -0.084 4.238 4.320 0.004 0.000 0.207 114 K C -0.615 176.050 176.600 0.109 0.000 1.049 114 K CA 1.489 57.814 56.287 0.063 0.000 0.933 114 K CB -1.155 31.401 32.500 0.094 0.000 0.714 114 K HN 0.181 nan 8.250 nan 0.000 0.438 115 P HA -0.080 nan 4.420 nan 0.000 0.217 115 P C 0.952 178.221 177.300 -0.052 0.000 1.151 115 P CA 1.618 64.723 63.100 0.007 0.000 0.828 115 P CB -0.089 31.590 31.700 -0.035 0.000 0.788 116 T N -4.009 110.412 114.554 -0.221 0.000 2.904 116 T HA -0.041 4.311 4.350 0.004 0.000 0.267 116 T C 1.995 176.591 174.700 -0.173 0.000 1.059 116 T CA 1.341 63.286 62.100 -0.258 0.000 1.137 116 T CB -1.249 67.294 68.868 -0.541 0.000 0.879 116 T HN -0.089 nan 8.240 nan 0.000 0.467 117 S N 0.670 116.267 115.700 -0.173 0.000 2.356 117 S HA -0.011 4.461 4.470 0.004 0.000 0.223 117 S C 1.694 176.160 174.600 -0.223 0.000 1.032 117 S CA 1.007 59.093 58.200 -0.189 0.000 1.005 117 S CB -0.617 62.452 63.200 -0.218 0.000 0.867 117 S HN 0.597 nan 8.310 nan 0.000 0.449 118 Y N 1.121 121.312 120.300 -0.181 0.000 2.274 118 Y HA -0.054 4.498 4.550 0.004 0.000 0.290 118 Y C 2.137 177.856 175.900 -0.301 0.000 1.145 118 Y CA 0.742 58.651 58.100 -0.318 0.000 1.203 118 Y CB -0.329 37.984 38.460 -0.245 0.000 0.984 118 Y HN 0.204 nan 8.280 nan 0.000 0.533 119 L N 0.006 121.270 121.223 0.067 0.000 2.056 119 L HA -0.087 4.255 4.340 0.004 0.000 0.207 119 L C 2.344 179.247 176.870 0.055 0.000 1.078 119 L CA 2.016 56.934 54.840 0.130 0.000 0.749 119 L CB -1.117 40.978 42.059 0.060 0.000 0.901 119 L HN 0.089 nan 8.230 nan 0.000 0.433 120 A N -1.231 121.578 122.820 -0.017 0.000 1.940 120 A HA -0.311 4.011 4.320 0.004 0.000 0.219 120 A C 2.281 179.923 177.584 0.097 0.000 1.176 120 A CA 1.899 53.930 52.037 -0.010 0.000 0.631 120 A CB -1.078 17.833 19.000 -0.149 0.000 0.814 120 A HN 0.761 nan 8.150 nan 0.000 0.446 121 H N -1.858 117.125 119.070 -0.145 0.000 2.299 121 H HA -0.141 4.418 4.556 0.004 0.000 0.302 121 H C 1.693 176.981 175.328 -0.068 0.000 1.078 121 H CA 2.147 58.074 56.048 -0.201 0.000 1.323 121 H CB -0.333 29.156 29.762 -0.456 0.000 1.381 121 H HN 0.497 nan 8.280 nan 0.000 0.498 122 Y N -0.637 119.694 120.300 0.052 0.000 2.352 122 Y HA -0.059 4.493 4.550 0.004 0.000 0.292 122 Y C 2.075 178.000 175.900 0.042 0.000 1.136 122 Y CA 0.373 58.494 58.100 0.035 0.000 1.227 122 Y CB -0.321 38.217 38.460 0.130 0.000 0.991 122 Y HN 0.252 nan 8.280 nan 0.000 0.545 123 L N -1.013 120.246 121.223 0.060 0.000 2.395 123 L HA 0.140 4.483 4.340 0.004 0.000 0.218 123 L C 1.863 178.632 176.870 -0.168 0.000 1.130 123 L CA 1.491 56.202 54.840 -0.216 0.000 0.826 123 L CB -0.911 40.798 42.059 -0.584 0.000 0.941 123 L HN 0.390 nan 8.230 nan 0.000 0.451 124 G N -2.987 105.758 108.800 -0.092 0.000 2.168 124 G HA2 -0.271 3.691 3.960 0.004 0.000 0.197 124 G HA3 -0.271 3.691 3.960 0.004 0.000 0.197 124 G C -0.010 174.735 174.900 -0.258 0.000 0.997 124 G CA -0.469 44.528 45.100 -0.172 0.000 0.658 124 G HN 0.186 nan 8.290 nan 0.000 0.513 125 Y N 1.514 121.726 120.300 -0.147 0.000 2.442 125 Y HA 0.478 5.030 4.550 0.004 0.000 0.330 125 Y C 1.159 176.897 175.900 -0.270 0.000 1.129 125 Y CA 0.540 58.546 58.100 -0.156 0.000 1.365 125 Y CB 0.874 39.290 38.460 -0.074 0.000 1.233 125 Y HN 0.458 nan 8.280 nan 0.000 0.529 126 A N 3.160 125.753 122.820 -0.377 0.000 2.351 126 A HA 0.341 4.663 4.320 0.004 0.000 0.257 126 A C -0.703 176.694 177.584 -0.312 0.000 1.087 126 A CA -0.605 51.042 52.037 -0.651 0.000 0.798 126 A CB -0.287 17.844 19.000 -1.448 0.000 1.033 126 A HN 1.014 nan 8.150 nan 0.000 0.488 127 W N 0.127 121.352 121.300 -0.125 0.000 6.544 127 W HA -0.106 4.556 4.660 0.004 0.000 0.423 127 W C -0.246 176.235 176.519 -0.062 0.000 1.688 127 W CA 0.111 57.417 57.345 -0.066 0.000 1.082 127 W CB -1.871 27.561 29.460 -0.047 0.000 2.917 127 W HN 0.412 nan 8.180 nan 0.000 1.481 128 V N 1.909 121.860 119.914 0.062 0.000 2.125 128 V HA 0.750 4.872 4.120 0.004 0.000 0.263 128 V C 1.007 177.066 176.094 -0.058 0.000 1.365 128 V CA 0.313 62.605 62.300 -0.014 0.000 1.276 128 V CB 0.170 31.945 31.823 -0.080 0.000 1.350 128 V HN 0.504 nan 8.190 nan 0.000 0.487 129 G N 1.322 110.132 108.800 0.018 0.000 2.387 129 G HA2 0.548 4.510 3.960 0.004 0.000 0.294 129 G HA3 0.548 4.510 3.960 0.004 0.000 0.294 129 G C -0.434 174.490 174.900 0.040 0.000 1.509 129 G CA -0.084 45.018 45.100 0.003 0.000 0.806 129 G HN 0.672 nan 8.290 nan 0.000 0.546 130 G N -0.760 108.053 108.800 0.022 0.000 2.528 130 G HA2 0.430 4.392 3.960 0.004 0.000 0.289 130 G HA3 0.430 4.392 3.960 0.004 0.000 0.289 130 G C 0.523 175.431 174.900 0.014 0.000 1.192 130 G CA -0.480 44.631 45.100 0.017 0.000 0.921 130 G HN 0.443 nan 8.290 nan 0.000 0.512 131 N N -0.059 118.639 118.700 -0.004 0.000 2.550 131 N HA -0.059 4.683 4.740 0.004 0.000 0.186 131 N C 0.514 176.021 175.510 -0.006 0.000 1.110 131 N CA 0.414 53.455 53.050 -0.016 0.000 0.912 131 N CB 0.165 38.631 38.487 -0.035 0.000 0.968 131 N HN 0.337 nan 8.380 nan 0.000 0.448 132 N N -0.541 118.162 118.700 0.006 0.000 2.453 132 N HA 0.129 4.871 4.740 0.004 0.000 0.270 132 N C -0.924 174.600 175.510 0.023 0.000 1.195 132 N CA -0.090 52.968 53.050 0.013 0.000 0.902 132 N CB 0.789 39.287 38.487 0.019 0.000 1.186 132 N HN -0.115 nan 8.380 nan 0.000 0.510 133 S N -0.741 114.965 115.700 0.010 0.000 2.578 133 S HA 0.205 4.677 4.470 0.004 0.000 0.272 133 S C -0.375 174.173 174.600 -0.087 0.000 1.145 133 S CA -0.497 57.709 58.200 0.010 0.000 0.835 133 S CB 0.773 64.020 63.200 0.079 0.000 1.104 133 S HN 0.146 nan 8.310 nan 0.000 0.458 134 Q N 0.430 120.051 119.800 -0.298 0.000 2.396 134 Q HA 0.183 4.525 4.340 0.004 0.000 0.209 134 Q C -0.640 175.056 176.000 -0.507 0.000 0.906 134 Q CA 0.564 56.078 55.803 -0.481 0.000 0.927 134 Q CB 0.352 28.645 28.738 -0.742 0.000 1.069 134 Q HN 0.658 nan 8.270 nan 0.000 0.523 135 Y N 0.528 120.818 120.300 -0.017 0.000 2.376 135 Y HA 0.308 4.860 4.550 0.004 0.000 0.325 135 Y C 0.415 176.220 175.900 -0.158 0.000 1.199 135 Y CA -1.650 56.412 58.100 -0.065 0.000 1.206 135 Y CB 0.746 39.201 38.460 -0.009 0.000 1.229 135 Y HN -0.204 nan 8.280 nan 0.000 0.480 136 V N 1.037 120.828 119.914 -0.206 0.000 2.963 136 V HA 0.504 4.626 4.120 0.004 0.000 0.306 136 V C 0.961 176.818 176.094 -0.396 0.000 1.077 136 V CA 0.308 62.330 62.300 -0.464 0.000 1.124 136 V CB 0.501 31.719 31.823 -1.008 0.000 0.987 136 V HN 1.260 nan 8.190 nan 0.000 0.487 137 G N 2.799 111.423 108.800 -0.294 0.000 2.184 137 G HA2 -0.215 3.747 3.960 0.004 0.000 0.264 137 G HA3 -0.215 3.747 3.960 0.004 0.000 0.264 137 G C 0.048 174.918 174.900 -0.051 0.000 0.975 137 G CA 0.594 45.592 45.100 -0.170 0.000 0.642 137 G HN 1.030 nan 8.290 nan 0.000 0.536 138 E N -0.152 120.038 120.200 -0.018 0.000 2.232 138 E HA 0.464 4.816 4.350 0.004 0.000 0.264 138 E C 0.140 176.754 176.600 0.023 0.000 0.973 138 E CA -0.484 55.935 56.400 0.031 0.000 0.849 138 E CB 0.897 30.655 29.700 0.097 0.000 1.198 138 E HN 0.099 nan 8.360 nan 0.000 0.407 139 D N 0.995 121.414 120.400 0.031 0.000 2.735 139 D HA -0.212 4.430 4.640 0.004 0.000 0.235 139 D C -1.345 174.964 176.300 0.014 0.000 1.175 139 D CA 0.703 54.719 54.000 0.026 0.000 0.683 139 D CB -0.706 40.111 40.800 0.028 0.000 1.008 139 D HN 0.232 nan 8.370 nan 0.000 0.416 140 M N 1.567 121.171 119.600 0.007 0.000 2.167 140 M HA 0.339 4.821 4.480 0.004 0.000 0.333 140 M C -0.878 175.420 176.300 -0.003 0.000 1.030 140 M CA -0.639 54.658 55.300 -0.005 0.000 0.963 140 M CB 1.428 34.015 32.600 -0.022 0.000 1.589 140 M HN -0.091 nan 8.290 nan 0.000 0.431 141 D N 3.127 123.530 120.400 0.005 0.000 2.312 141 D HA 0.285 4.927 4.640 0.004 0.000 0.252 141 D C -0.827 175.472 176.300 -0.002 0.000 1.150 141 D CA 0.192 54.201 54.000 0.014 0.000 0.870 141 D CB 0.925 41.742 40.800 0.028 0.000 1.153 141 D HN 0.282 nan 8.370 nan 0.000 0.457 142 V N 3.445 123.344 119.914 -0.025 0.000 2.347 142 V HA 0.383 4.506 4.120 0.004 0.000 0.280 142 V C 0.271 176.399 176.094 0.056 0.000 1.021 142 V CA -0.335 61.913 62.300 -0.088 0.000 0.847 142 V CB 1.477 33.043 31.823 -0.430 0.000 0.990 142 V HN 0.507 nan 8.190 nan 0.000 0.444 143 T N 4.459 119.097 114.554 0.141 0.000 2.876 143 T HA 0.486 4.839 4.350 0.004 0.000 0.289 143 T C -0.256 174.566 174.700 0.203 0.000 1.014 143 T CA -0.722 61.490 62.100 0.185 0.000 0.986 143 T CB 1.828 70.755 68.868 0.098 0.000 1.021 143 T HN 0.581 nan 8.240 nan 0.000 0.458 144 R N 1.907 122.449 120.500 0.069 0.000 2.347 144 R HA 0.364 4.707 4.340 0.004 0.000 0.304 144 R C -0.953 175.191 176.300 -0.260 0.000 1.072 144 R CA -0.138 55.712 56.100 -0.415 0.000 0.980 144 R CB 0.063 30.076 30.300 -0.478 0.000 0.986 144 R HN 0.616 nan 8.270 nan 0.000 0.448 145 D N 3.753 123.963 120.400 -0.316 0.000 2.363 145 D HA 0.408 5.050 4.640 0.004 0.000 0.258 145 D C 0.341 176.545 176.300 -0.160 0.000 1.259 145 D CA 0.897 54.802 54.000 -0.158 0.000 0.921 145 D CB 0.531 41.293 40.800 -0.064 0.000 1.201 145 D HN 0.726 nan 8.370 nan 0.000 0.524 146 G N 3.303 112.012 108.800 -0.151 0.000 2.536 146 G HA2 -0.338 3.624 3.960 0.004 0.000 0.280 146 G HA3 -0.338 3.624 3.960 0.004 0.000 0.280 146 G C 0.738 175.552 174.900 -0.143 0.000 1.152 146 G CA 0.266 45.301 45.100 -0.108 0.000 0.970 146 G HN 0.459 nan 8.290 nan 0.000 0.549 147 D N 2.104 122.463 120.400 -0.069 0.000 2.347 147 D HA 0.314 4.956 4.640 0.004 0.000 0.213 147 D C 1.394 177.691 176.300 -0.006 0.000 0.985 147 D CA 1.507 55.494 54.000 -0.021 0.000 0.879 147 D CB -0.026 40.811 40.800 0.063 0.000 0.919 147 D HN 0.689 nan 8.370 nan 0.000 0.526 148 G N -0.989 107.768 108.800 -0.071 0.000 3.107 148 G HA2 0.514 4.476 3.960 0.004 0.000 0.232 148 G HA3 0.514 4.476 3.960 0.004 0.000 0.232 148 G C -1.391 173.339 174.900 -0.284 0.000 1.339 148 G CA -0.705 44.424 45.100 0.048 0.000 1.033 148 G HN 0.021 nan 8.290 nan 0.000 0.567 149 W N -1.607 119.769 121.300 0.126 0.000 3.032 149 W HA 0.598 5.260 4.660 0.004 0.000 0.335 149 W C -0.913 175.628 176.519 0.037 0.000 1.154 149 W CA -0.675 56.703 57.345 0.056 0.000 1.204 149 W CB 2.222 31.685 29.460 0.005 0.000 1.416 149 W HN 0.270 nan 8.180 nan 0.000 0.521 150 V N 4.102 124.160 119.914 0.239 0.000 2.540 150 V HA 0.508 4.630 4.120 0.004 0.000 0.302 150 V C -0.244 175.915 176.094 0.108 0.000 1.035 150 V CA -0.978 61.405 62.300 0.139 0.000 0.873 150 V CB 1.428 33.299 31.823 0.081 0.000 0.992 150 V HN 0.387 nan 8.190 nan 0.000 0.428 151 I N 5.097 125.713 120.570 0.077 0.000 2.404 151 I HA 0.712 4.884 4.170 0.004 0.000 0.293 151 I C -0.180 175.944 176.117 0.011 0.000 0.992 151 I CA -0.608 60.711 61.300 0.030 0.000 1.149 151 I CB 1.742 39.757 38.000 0.025 0.000 1.315 151 I HN 0.599 nan 8.210 nan 0.000 0.446 152 R N 3.593 124.097 120.500 0.006 0.000 2.563 152 R HA 0.379 4.721 4.340 0.004 0.000 0.262 152 R C -0.556 175.749 176.300 0.009 0.000 1.128 152 R CA -0.569 55.537 56.100 0.010 0.000 0.969 152 R CB 1.832 32.145 30.300 0.023 0.000 1.251 152 R HN 0.824 nan 8.270 nan 0.000 0.442 153 G N 3.127 111.934 108.800 0.011 0.000 2.321 153 G HA2 -0.135 3.827 3.960 0.004 0.000 0.237 153 G HA3 -0.135 3.827 3.960 0.004 0.000 0.237 153 G C -0.069 174.838 174.900 0.011 0.000 1.282 153 G CA -0.222 44.886 45.100 0.013 0.000 0.886 153 G HN 0.691 nan 8.290 nan 0.000 0.528 154 N N 1.449 120.155 118.700 0.010 0.000 2.411 154 N HA -0.078 4.664 4.740 0.004 0.000 0.261 154 N C 0.374 175.880 175.510 -0.006 0.000 1.248 154 N CA -0.026 53.028 53.050 0.007 0.000 0.885 154 N CB 0.451 38.945 38.487 0.011 0.000 1.062 154 N HN 0.465 nan 8.380 nan 0.000 0.471 155 N N 2.300 120.994 118.700 -0.010 0.000 2.214 155 N HA 0.059 4.802 4.740 0.004 0.000 0.214 155 N C -1.100 174.392 175.510 -0.030 0.000 1.132 155 N CA -0.338 52.695 53.050 -0.030 0.000 0.856 155 N CB 0.084 38.553 38.487 -0.030 0.000 1.020 155 N HN 0.508 nan 8.380 nan 0.000 0.509 156 D N 0.641 121.031 120.400 -0.017 0.000 2.531 156 D HA 0.325 4.967 4.640 0.004 0.000 0.239 156 D C 1.314 177.600 176.300 -0.024 0.000 1.144 156 D CA 1.374 55.365 54.000 -0.014 0.000 0.869 156 D CB 0.249 41.047 40.800 -0.004 0.000 1.160 156 D HN 0.434 nan 8.370 nan 0.000 0.484 157 G N 1.568 110.353 108.800 -0.026 0.000 2.527 157 G HA2 0.094 4.056 3.960 0.004 0.000 0.227 157 G HA3 0.094 4.056 3.960 0.004 0.000 0.227 157 G C 0.327 175.200 174.900 -0.045 0.000 1.291 157 G CA -0.355 44.727 45.100 -0.029 0.000 0.904 157 G HN 0.795 nan 8.290 nan 0.000 0.577 158 G N -1.317 107.455 108.800 -0.047 0.000 2.491 158 G HA2 0.804 4.767 3.960 0.004 0.000 0.327 158 G HA3 0.804 4.767 3.960 0.004 0.000 0.327 158 G C 0.118 174.970 174.900 -0.081 0.000 1.189 158 G CA 0.609 45.671 45.100 -0.063 0.000 0.956 158 G HN 2.237 nan 8.290 nan 0.000 0.491 159 c N -0.816 117.717 118.600 -0.112 0.000 3.173 159 c HA 0.732 5.305 4.570 0.004 0.000 0.310 159 c C -1.293 172.715 174.090 -0.136 0.000 1.306 159 c CA -1.344 54.899 56.329 -0.142 0.000 1.426 159 c CB 1.793 44.160 42.510 -0.240 0.000 1.800 159 c HN 0.570 nan 8.230 nan 0.000 0.470 160 D N 0.683 121.023 120.400 -0.101 0.000 2.193 160 D HA 0.695 5.338 4.640 0.004 0.000 0.244 160 D C 0.339 176.639 176.300 -0.001 0.000 1.064 160 D CA 1.094 55.074 54.000 -0.032 0.000 0.845 160 D CB 1.611 42.424 40.800 0.021 0.000 1.148 160 D HN 1.518 nan 8.370 nan 0.000 0.464 161 G N 0.966 109.808 108.800 0.071 0.000 2.317 161 G HA2 -0.014 3.948 3.960 0.004 0.000 0.445 161 G HA3 -0.014 3.948 3.960 0.004 0.000 0.445 161 G C -1.596 173.466 174.900 0.270 0.000 1.486 161 G CA -1.185 44.089 45.100 0.290 0.000 0.991 161 G HN 0.280 nan 8.290 nan 0.000 0.660 162 Y N 2.340 122.838 120.300 0.331 0.000 2.496 162 Y HA 0.461 5.013 4.550 0.004 0.000 0.334 162 Y C 1.762 177.887 175.900 0.375 0.000 1.080 162 Y CA 0.838 59.087 58.100 0.249 0.000 1.355 162 Y CB 0.289 38.869 38.460 0.199 0.000 1.193 162 Y HN 0.834 nan 8.280 nan 0.000 0.523 163 R N 2.389 122.681 120.500 -0.347 0.000 3.641 163 R HA -0.276 4.066 4.340 0.004 0.000 0.286 163 R C 1.342 177.543 176.300 -0.166 0.000 1.153 163 R CA 0.795 56.739 56.100 -0.260 0.000 0.775 163 R CB -2.406 27.654 30.300 -0.401 0.000 1.215 163 R HN 0.901 nan 8.270 nan 0.000 0.474 164 c N -3.604 114.655 118.600 -0.569 0.000 2.432 164 c HA 0.059 4.631 4.570 0.004 0.000 0.282 164 c C 2.432 176.017 174.090 -0.841 0.000 1.388 164 c CA 0.540 55.965 56.329 -1.507 0.000 1.777 164 c CB -0.930 40.846 42.510 -1.223 0.000 1.882 164 c HN 0.618 nan 8.230 nan 0.000 0.520 165 G N 0.066 108.618 108.800 -0.413 0.000 2.534 165 G HA2 0.006 3.968 3.960 0.004 0.000 0.217 165 G HA3 0.006 3.968 3.960 0.004 0.000 0.217 165 G C 0.392 175.223 174.900 -0.115 0.000 1.128 165 G CA 0.468 45.434 45.100 -0.223 0.000 0.784 165 G HN 0.590 nan 8.290 nan 0.000 0.542 166 D N 1.790 122.161 120.400 -0.048 0.000 2.619 166 D HA 0.173 4.815 4.640 0.004 0.000 0.224 166 D C 0.250 176.668 176.300 0.196 0.000 1.133 166 D CA 0.087 54.172 54.000 0.142 0.000 1.017 166 D CB 0.515 41.515 40.800 0.334 0.000 1.077 166 D HN -0.011 nan 8.370 nan 0.000 0.503 167 K N 0.650 121.109 120.400 0.097 0.000 2.436 167 K HA 0.105 4.428 4.320 0.004 0.000 0.275 167 K C 0.581 177.260 176.600 0.132 0.000 0.999 167 K CA 0.007 56.371 56.287 0.129 0.000 0.980 167 K CB 0.423 32.960 32.500 0.062 0.000 0.919 167 K HN 0.055 nan 8.250 nan 0.000 0.484 168 T N 1.710 116.339 114.554 0.125 0.000 2.851 168 T HA 0.342 4.694 4.350 0.004 0.000 0.298 168 T C -0.096 174.621 174.700 0.027 0.000 0.977 168 T CA -0.324 61.826 62.100 0.083 0.000 1.126 168 T CB 0.677 69.583 68.868 0.063 0.000 0.916 168 T HN 0.541 nan 8.240 nan 0.000 0.529 169 A N 4.026 126.855 122.820 0.015 0.000 2.312 169 A HA 0.750 5.072 4.320 0.004 0.000 0.326 169 A C -0.366 177.195 177.584 -0.038 0.000 1.172 169 A CA -0.705 51.332 52.037 0.001 0.000 0.821 169 A CB 0.384 19.401 19.000 0.027 0.000 1.166 169 A HN 0.849 nan 8.150 nan 0.000 0.493 170 I N 1.891 122.447 120.570 -0.023 0.000 2.362 170 I HA 0.341 4.513 4.170 0.004 0.000 0.289 170 I C 0.090 176.239 176.117 0.053 0.000 0.994 170 I CA -0.265 61.026 61.300 -0.017 0.000 1.158 170 I CB 1.713 39.684 38.000 -0.049 0.000 1.315 170 I HN 0.670 nan 8.210 nan 0.000 0.451 171 K N 6.434 126.876 120.400 0.070 0.000 2.274 171 K HA 0.571 4.893 4.320 0.004 0.000 0.262 171 K C -1.416 175.269 176.600 0.143 0.000 0.961 171 K CA -0.575 55.776 56.287 0.108 0.000 0.833 171 K CB 2.129 34.673 32.500 0.075 0.000 1.102 171 K HN 0.416 nan 8.250 nan 0.000 0.436 172 V N 4.433 124.466 119.914 0.199 0.000 2.394 172 V HA 0.583 4.706 4.120 0.004 0.000 0.282 172 V C -0.843 175.336 176.094 0.142 0.000 1.031 172 V CA 0.160 62.554 62.300 0.156 0.000 0.881 172 V CB 1.127 33.023 31.823 0.121 0.000 0.982 172 V HN 0.994 nan 8.190 nan 0.000 0.451 173 S N 3.883 119.582 115.700 -0.002 0.000 2.705 173 S HA 0.513 4.985 4.470 0.004 0.000 0.280 173 S C -0.082 174.465 174.600 -0.088 0.000 1.174 173 S CA -0.207 58.017 58.200 0.040 0.000 0.823 173 S CB 1.123 64.363 63.200 0.067 0.000 1.162 173 S HN 1.479 nan 8.310 nan 0.000 0.487 174 N N -0.429 118.310 118.700 0.064 0.000 2.727 174 N HA -0.148 4.594 4.740 0.004 0.000 0.251 174 N C -1.125 174.378 175.510 -0.012 0.000 1.040 174 N CA 0.366 53.443 53.050 0.045 0.000 0.712 174 N CB -1.770 36.715 38.487 -0.002 0.000 0.912 174 N HN 0.529 nan 8.380 nan 0.000 0.545 175 F N 0.351 120.326 119.950 0.042 0.000 2.496 175 F HA 0.461 4.990 4.527 0.003 0.000 0.344 175 F C 1.348 176.951 175.800 -0.329 0.000 1.155 175 F CA 0.752 58.687 58.000 -0.109 0.000 1.302 175 F CB 0.813 39.762 39.000 -0.084 0.000 1.159 175 F HN 0.251 nan 8.300 nan 0.000 0.595 176 A N 2.025 124.598 122.820 -0.410 0.000 2.574 176 A HA 0.746 5.068 4.320 0.004 0.000 0.297 176 A C -2.174 175.062 177.584 -0.579 0.000 1.062 176 A CA -0.657 51.126 52.037 -0.423 0.000 0.686 176 A CB 0.849 19.778 19.000 -0.118 0.000 1.285 176 A HN 0.606 nan 8.150 nan 0.000 0.403 177 Y N 1.508 121.892 120.300 0.140 0.000 2.363 177 Y HA 0.431 4.983 4.550 0.003 0.000 0.325 177 Y C 0.191 176.135 175.900 0.074 0.000 0.984 177 Y CA -0.830 57.336 58.100 0.109 0.000 1.248 177 Y CB 1.698 40.220 38.460 0.103 0.000 1.116 177 Y HN 0.707 nan 8.280 nan 0.000 0.470 178 N N 4.335 123.125 118.700 0.149 0.000 2.437 178 N HA 0.235 4.977 4.740 0.004 0.000 0.259 178 N C -1.139 174.401 175.510 0.049 0.000 0.983 178 N CA -0.482 52.624 53.050 0.094 0.000 0.937 178 N CB 1.111 39.635 38.487 0.061 0.000 1.122 178 N HN 0.779 nan 8.380 nan 0.000 0.499 179 L N 3.419 124.646 121.223 0.007 0.000 2.410 179 L HA 0.113 4.455 4.340 0.004 0.000 0.273 179 L C -0.118 176.685 176.870 -0.112 0.000 1.144 179 L CA -0.099 54.675 54.840 -0.110 0.000 0.863 179 L CB 0.370 42.256 42.059 -0.288 0.000 1.140 179 L HN 0.495 nan 8.230 nan 0.000 0.463 180 D N 6.966 127.308 120.400 -0.096 0.000 2.396 180 D HA 0.286 4.929 4.640 0.004 0.000 0.225 180 D C -1.824 174.388 176.300 -0.147 0.000 1.121 180 D CA -2.358 51.584 54.000 -0.097 0.000 0.853 180 D CB 1.611 42.391 40.800 -0.033 0.000 1.043 180 D HN 0.284 nan 8.370 nan 0.000 0.500 181 P HA -0.118 nan 4.420 nan 0.000 0.216 181 P C 0.448 177.634 177.300 -0.190 0.000 1.150 181 P CA 0.968 63.665 63.100 -0.673 0.000 0.843 181 P CB 0.310 31.364 31.700 -1.076 0.000 0.787 182 D N -1.468 118.854 120.400 -0.129 0.000 2.355 182 D HA -0.039 4.604 4.640 0.004 0.000 0.218 182 D C 1.629 177.926 176.300 -0.004 0.000 1.004 182 D CA 0.851 54.817 54.000 -0.056 0.000 0.880 182 D CB -0.337 40.424 40.800 -0.064 0.000 0.911 182 D HN 0.270 nan 8.370 nan 0.000 0.528 183 S N 0.062 115.780 115.700 0.029 0.000 2.603 183 S HA -0.046 4.426 4.470 0.004 0.000 0.220 183 S C 0.669 175.236 174.600 -0.055 0.000 0.967 183 S CA -0.677 57.526 58.200 0.004 0.000 0.920 183 S CB -0.718 62.500 63.200 0.030 0.000 0.773 183 S HN 0.111 nan 8.310 nan 0.000 0.529 184 F N 3.441 123.244 119.950 -0.246 0.000 2.623 184 F HA 0.275 4.804 4.527 0.003 0.000 0.386 184 F C 0.196 175.765 175.800 -0.385 0.000 1.068 184 F CA 0.158 57.774 58.000 -0.639 0.000 1.265 184 F CB 0.138 38.774 39.000 -0.606 0.000 1.026 184 F HN 0.098 nan 8.300 nan 0.000 0.568 185 K N 5.564 125.276 120.400 -1.146 0.000 2.508 185 K HA 0.314 4.637 4.320 0.004 0.000 0.260 185 K C -1.275 174.737 176.600 -0.980 0.000 0.949 185 K CA -1.005 54.676 56.287 -1.010 0.000 0.834 185 K CB 2.105 34.302 32.500 -0.504 0.000 1.365 185 K HN 0.766 nan 8.250 nan 0.000 0.437 186 H N -0.750 117.845 119.070 -0.793 0.000 2.768 186 H HA 0.502 5.060 4.556 0.003 0.000 0.371 186 H C -0.394 174.802 175.328 -0.221 0.000 1.151 186 H CA -0.937 54.839 56.048 -0.454 0.000 1.165 186 H CB 1.643 31.031 29.762 -0.624 0.000 1.722 186 H HN 0.713 nan 8.280 nan 0.000 0.543 187 G N 1.067 109.911 108.800 0.073 0.000 2.570 187 G HA2 0.057 4.019 3.960 0.004 0.000 0.276 187 G HA3 0.057 4.019 3.960 0.004 0.000 0.276 187 G C -0.392 174.587 174.900 0.131 0.000 1.346 187 G CA -0.386 44.748 45.100 0.056 0.000 1.034 187 G HN 0.831 nan 8.290 nan 0.000 0.512 188 D N -0.274 120.184 120.400 0.097 0.000 2.434 188 D HA 0.007 4.649 4.640 0.004 0.000 0.252 188 D C 0.549 176.968 176.300 0.199 0.000 1.185 188 D CA -0.318 53.753 54.000 0.119 0.000 0.886 188 D CB 0.853 41.697 40.800 0.073 0.000 1.148 188 D HN 0.045 nan 8.370 nan 0.000 0.483 189 V N 3.843 123.888 119.914 0.219 0.000 2.452 189 V HA -0.105 4.018 4.120 0.004 0.000 0.286 189 V C 1.749 177.969 176.094 0.209 0.000 0.995 189 V CA 0.415 62.872 62.300 0.262 0.000 1.116 189 V CB -0.216 31.731 31.823 0.207 0.000 0.954 189 V HN 0.676 nan 8.190 nan 0.000 0.473 190 T N 4.225 118.915 114.554 0.227 0.000 2.614 190 T HA -0.133 4.219 4.350 0.004 0.000 0.263 190 T C 0.740 175.514 174.700 0.123 0.000 1.055 190 T CA 1.265 63.456 62.100 0.151 0.000 1.162 190 T CB -0.059 68.891 68.868 0.135 0.000 0.863 190 T HN 0.624 nan 8.240 nan 0.000 0.414 191 Q N 0.149 120.027 119.800 0.129 0.000 2.309 191 Q HA 0.730 5.072 4.340 0.004 0.000 0.264 191 Q C -0.982 175.095 176.000 0.128 0.000 1.008 191 Q CA -0.278 55.587 55.803 0.103 0.000 0.853 191 Q CB 2.212 30.991 28.738 0.069 0.000 1.314 191 Q HN 0.265 nan 8.270 nan 0.000 0.448 192 S N 1.743 117.508 115.700 0.108 0.000 2.560 192 S HA 0.659 5.131 4.470 0.004 0.000 0.283 192 S C -2.383 172.272 174.600 0.093 0.000 1.141 192 S CA -0.582 57.687 58.200 0.115 0.000 0.902 192 S CB 0.581 63.856 63.200 0.125 0.000 1.104 192 S HN 0.747 nan 8.310 nan 0.000 0.454 193 D N 0.777 121.234 120.400 0.096 0.000 2.855 193 D HA 0.221 4.863 4.640 0.004 0.000 0.247 193 D C -0.923 175.437 176.300 0.101 0.000 1.066 193 D CA -0.761 53.291 54.000 0.085 0.000 0.758 193 D CB 0.223 41.067 40.800 0.074 0.000 2.338 193 D HN 0.596 nan 8.370 nan 0.000 0.460 194 R N 1.564 122.119 120.500 0.092 0.000 2.275 194 R HA 0.459 4.801 4.340 0.004 0.000 0.326 194 R C -1.009 175.364 176.300 0.121 0.000 0.973 194 R CA -0.729 55.434 56.100 0.104 0.000 0.854 194 R CB 1.206 31.549 30.300 0.070 0.000 1.156 194 R HN 0.480 nan 8.270 nan 0.000 0.487 195 Q N 3.312 123.200 119.800 0.147 0.000 2.278 195 Q HA 0.187 4.529 4.340 0.004 0.000 0.257 195 Q C -0.697 175.418 176.000 0.193 0.000 0.928 195 Q CA -1.078 54.812 55.803 0.145 0.000 0.932 195 Q CB 2.041 30.829 28.738 0.084 0.000 1.221 195 Q HN 0.531 nan 8.270 nan 0.000 0.434 196 L N 4.572 125.896 121.223 0.167 0.000 2.500 196 L HA -0.033 4.309 4.340 0.004 0.000 0.272 196 L C 0.548 177.366 176.870 -0.087 0.000 1.149 196 L CA 0.549 55.360 54.840 -0.049 0.000 0.897 196 L CB 0.709 42.733 42.059 -0.058 0.000 1.178 196 L HN 0.655 nan 8.230 nan 0.000 0.473 197 V N 1.572 121.398 119.914 -0.147 0.000 3.431 197 V HA 0.387 4.509 4.120 0.004 0.000 0.253 197 V C 0.605 176.612 176.094 -0.146 0.000 1.184 197 V CA 0.288 62.531 62.300 -0.094 0.000 1.104 197 V CB -0.606 31.201 31.823 -0.025 0.000 0.799 197 V HN 0.790 nan 8.190 nan 0.000 0.462 198 K N -0.045 120.206 120.400 -0.248 0.000 2.572 198 K HA 0.501 4.823 4.320 0.004 0.000 0.263 198 K C -1.282 175.126 176.600 -0.320 0.000 0.932 198 K CA 0.116 56.250 56.287 -0.256 0.000 0.838 198 K CB 2.291 34.624 32.500 -0.277 0.000 1.366 198 K HN 0.176 nan 8.250 nan 0.000 0.425 199 T N 1.871 116.278 114.554 -0.245 0.000 2.809 199 T HA 0.441 4.793 4.350 0.004 0.000 0.284 199 T C -1.069 173.509 174.700 -0.203 0.000 0.992 199 T CA -0.549 61.405 62.100 -0.244 0.000 0.957 199 T CB 0.941 69.692 68.868 -0.195 0.000 0.942 199 T HN 0.228 nan 8.240 nan 0.000 0.439 200 V N 6.316 126.099 119.914 -0.219 0.000 2.432 200 V HA 0.556 4.679 4.120 0.004 0.000 0.271 200 V C 0.058 176.062 176.094 -0.151 0.000 1.046 200 V CA -0.295 61.900 62.300 -0.175 0.000 0.945 200 V CB 0.972 32.683 31.823 -0.186 0.000 0.992 200 V HN 0.827 nan 8.190 nan 0.000 0.471 201 V N 3.494 123.332 119.914 -0.127 0.000 2.962 201 V HA 1.073 5.196 4.120 0.004 0.000 0.313 201 V C 0.436 176.457 176.094 -0.122 0.000 1.099 201 V CA 0.210 62.423 62.300 -0.144 0.000 0.971 201 V CB 1.557 33.297 31.823 -0.138 0.000 1.028 201 V HN 1.078 nan 8.190 nan 0.000 0.430 202 G N 0.592 109.266 108.800 -0.211 0.000 2.498 202 G HA2 0.445 4.407 3.960 0.004 0.000 0.181 202 G HA3 0.445 4.407 3.960 0.004 0.000 0.181 202 G C -2.661 171.983 174.900 -0.427 0.000 1.169 202 G CA -0.387 44.632 45.100 -0.135 0.000 0.992 202 G HN 0.642 nan 8.290 nan 0.000 0.490 203 W N -0.218 121.071 121.300 -0.019 0.000 3.296 203 W HA 0.732 5.394 4.660 0.003 0.000 0.314 203 W C -0.193 176.317 176.519 -0.015 0.000 1.238 203 W CA -0.192 57.144 57.345 -0.015 0.000 1.193 203 W CB 2.277 31.728 29.460 -0.015 0.000 1.383 203 W HN 0.954 nan 8.180 nan 0.000 0.545 204 A N 1.921 124.874 122.820 0.221 0.000 2.318 204 A HA 0.866 5.188 4.320 0.004 0.000 0.317 204 A C -1.359 176.306 177.584 0.134 0.000 1.159 204 A CA -0.665 51.449 52.037 0.129 0.000 0.799 204 A CB 0.885 19.927 19.000 0.071 0.000 1.194 204 A HN 0.442 nan 8.150 nan 0.000 0.479 205 V N 2.326 122.287 119.914 0.078 0.000 2.581 205 V HA 0.460 4.583 4.120 0.004 0.000 0.303 205 V C -0.324 175.773 176.094 0.005 0.000 1.041 205 V CA -0.831 61.495 62.300 0.045 0.000 0.907 205 V CB 1.960 33.791 31.823 0.014 0.000 0.994 205 V HN 0.902 nan 8.190 nan 0.000 0.442 206 N N 2.085 120.787 118.700 0.003 0.000 2.518 206 N HA 0.318 5.060 4.740 0.004 0.000 0.254 206 N C 0.147 175.646 175.510 -0.018 0.000 0.979 206 N CA -0.356 52.685 53.050 -0.015 0.000 0.930 206 N CB 1.434 39.921 38.487 0.001 0.000 1.152 206 N HN 0.600 nan 8.380 nan 0.000 0.505 207 D N 0.303 120.686 120.400 -0.028 0.000 2.271 207 D HA -0.046 4.596 4.640 0.004 0.000 0.206 207 D C 0.504 176.793 176.300 -0.019 0.000 0.967 207 D CA 0.488 54.472 54.000 -0.026 0.000 0.867 207 D CB 0.192 40.974 40.800 -0.030 0.000 0.960 207 D HN 0.640 nan 8.370 nan 0.000 0.509 208 S N 0.731 116.421 115.700 -0.018 0.000 2.598 208 S HA 0.002 4.474 4.470 0.004 0.000 0.256 208 S C 0.392 174.991 174.600 -0.002 0.000 1.350 208 S CA -0.276 57.920 58.200 -0.008 0.000 0.984 208 S CB 0.823 64.021 63.200 -0.003 0.000 0.930 208 S HN -0.151 nan 8.310 nan 0.000 0.577 209 D N -0.345 120.056 120.400 0.003 0.000 2.342 209 D HA 0.214 4.857 4.640 0.004 0.000 0.221 209 D C 0.076 176.382 176.300 0.011 0.000 1.101 209 D CA 0.311 54.314 54.000 0.005 0.000 0.837 209 D CB 0.398 41.200 40.800 0.003 0.000 0.938 209 D HN 0.572 nan 8.370 nan 0.000 0.508 210 T N 0.366 114.929 114.554 0.015 0.000 2.824 210 T HA 0.416 4.769 4.350 0.004 0.000 0.282 210 T C -2.842 171.875 174.700 0.028 0.000 0.993 210 T CA -2.831 59.282 62.100 0.023 0.000 0.967 210 T CB 1.226 70.111 68.868 0.028 0.000 0.960 210 T HN -0.319 nan 8.240 nan 0.000 0.441 211 P HA 0.151 nan 4.420 nan 0.000 0.262 211 P C -1.043 176.288 177.300 0.052 0.000 1.182 211 P CA 0.094 63.216 63.100 0.036 0.000 0.761 211 P CB 0.342 32.062 31.700 0.033 0.000 0.795 212 Q N 2.314 122.151 119.800 0.061 0.000 2.331 212 Q HA 0.531 4.873 4.340 0.004 0.000 0.267 212 Q C -0.371 175.697 176.000 0.114 0.000 1.006 212 Q CA -0.215 55.647 55.803 0.099 0.000 0.818 212 Q CB 0.899 29.687 28.738 0.083 0.000 1.276 212 Q HN 0.387 nan 8.270 nan 0.000 0.450 213 S N 1.250 117.028 115.700 0.131 0.000 2.924 213 S HA 0.386 4.858 4.470 0.004 0.000 0.244 213 S C 0.361 175.012 174.600 0.084 0.000 0.842 213 S CA -0.101 58.162 58.200 0.105 0.000 1.086 213 S CB 0.100 63.337 63.200 0.063 0.000 1.295 213 S HN 0.606 nan 8.310 nan 0.000 0.500 214 G N 0.654 109.525 108.800 0.120 0.000 3.863 214 G HA2 0.487 4.449 3.960 0.004 0.000 0.290 214 G HA3 0.487 4.449 3.960 0.004 0.000 0.290 214 G C -0.694 174.006 174.900 -0.334 0.000 1.018 214 G CA -0.269 44.766 45.100 -0.109 0.000 0.824 214 G HN 0.450 nan 8.290 nan 0.000 0.507 215 Y N 0.094 120.405 120.300 0.018 0.000 2.477 215 Y HA 0.467 5.019 4.550 0.003 0.000 0.347 215 Y C -0.818 175.094 175.900 0.021 0.000 0.981 215 Y CA -1.373 56.739 58.100 0.019 0.000 1.033 215 Y CB 1.997 40.469 38.460 0.020 0.000 1.245 215 Y HN -0.104 nan 8.280 nan 0.000 0.455 216 D N 1.544 122.038 120.400 0.157 0.000 2.210 216 D HA 0.422 5.064 4.640 0.004 0.000 0.249 216 D C -0.918 175.448 176.300 0.109 0.000 1.078 216 D CA -0.202 53.860 54.000 0.103 0.000 0.875 216 D CB 1.965 42.805 40.800 0.066 0.000 1.175 216 D HN 0.171 nan 8.370 nan 0.000 0.440 217 V N 2.999 122.963 119.914 0.083 0.000 2.294 217 V HA 0.297 4.419 4.120 0.004 0.000 0.272 217 V C 0.153 176.284 176.094 0.062 0.000 1.027 217 V CA -0.377 61.963 62.300 0.067 0.000 0.823 217 V CB 1.065 32.920 31.823 0.053 0.000 1.030 217 V HN 0.475 nan 8.190 nan 0.000 0.457 218 T N 6.266 120.859 114.554 0.064 0.000 2.779 218 T HA 0.586 4.938 4.350 0.004 0.000 0.280 218 T C -0.506 174.241 174.700 0.079 0.000 0.987 218 T CA -0.326 61.815 62.100 0.069 0.000 0.966 218 T CB 1.654 70.561 68.868 0.065 0.000 0.933 218 T HN 0.405 nan 8.240 nan 0.000 0.442 219 L N 5.039 126.324 121.223 0.102 0.000 2.289 219 L HA 0.664 5.006 4.340 0.004 0.000 0.285 219 L C 0.014 177.006 176.870 0.204 0.000 1.049 219 L CA -0.303 54.623 54.840 0.143 0.000 0.804 219 L CB 0.423 42.571 42.059 0.149 0.000 1.195 219 L HN 0.645 nan 8.230 nan 0.000 0.428 220 R N 4.098 124.725 120.500 0.211 0.000 2.744 220 R HA 0.702 5.044 4.340 0.004 0.000 0.279 220 R C -1.888 174.588 176.300 0.293 0.000 0.977 220 R CA -0.739 55.472 56.100 0.185 0.000 0.906 220 R CB 1.695 32.037 30.300 0.069 0.000 1.197 220 R HN 0.682 nan 8.270 nan 0.000 0.463 221 Y N -1.893 118.461 120.300 0.090 0.000 2.662 221 Y HA 0.450 5.002 4.550 0.003 0.000 0.334 221 Y C -1.993 173.966 175.900 0.098 0.000 1.185 221 Y CA -1.439 56.730 58.100 0.115 0.000 1.074 221 Y CB 1.196 39.772 38.460 0.193 0.000 1.330 221 Y HN 0.476 nan 8.280 nan 0.000 0.458 222 D N 1.770 122.262 120.400 0.153 0.000 2.168 222 D HA 0.513 5.155 4.640 0.004 0.000 0.246 222 D C -0.632 175.736 176.300 0.114 0.000 1.050 222 D CA -0.184 53.844 54.000 0.046 0.000 0.857 222 D CB 2.025 42.846 40.800 0.035 0.000 1.169 222 D HN 0.745 nan 8.370 nan 0.000 0.453 223 T N -1.872 112.708 114.554 0.043 0.000 2.861 223 T HA 0.739 5.092 4.350 0.004 0.000 0.287 223 T C -0.240 174.445 174.700 -0.024 0.000 1.003 223 T CA -1.028 61.066 62.100 -0.010 0.000 0.977 223 T CB 1.830 70.736 68.868 0.063 0.000 0.996 223 T HN 0.307 nan 8.240 nan 0.000 0.448 224 A N 2.329 125.116 122.820 -0.055 0.000 2.327 224 A HA 0.668 4.990 4.320 0.004 0.000 0.283 224 A C 0.298 177.878 177.584 -0.006 0.000 1.127 224 A CA -0.612 51.409 52.037 -0.027 0.000 0.810 224 A CB 0.247 19.224 19.000 -0.038 0.000 1.066 224 A HN 0.867 nan 8.150 nan 0.000 0.492 225 T N 2.719 117.287 114.554 0.023 0.000 2.815 225 T HA 0.507 4.859 4.350 0.004 0.000 0.289 225 T C -0.623 174.124 174.700 0.079 0.000 1.000 225 T CA -0.580 61.552 62.100 0.053 0.000 0.958 225 T CB 0.540 69.447 68.868 0.065 0.000 0.944 225 T HN 0.862 nan 8.240 nan 0.000 0.442 226 N N 1.719 120.453 118.700 0.057 0.000 2.272 226 N HA 0.794 5.537 4.740 0.004 0.000 0.305 226 N C -1.136 174.408 175.510 0.057 0.000 1.103 226 N CA -1.140 51.935 53.050 0.041 0.000 0.791 226 N CB 1.998 40.447 38.487 -0.064 0.000 1.356 226 N HN 0.701 nan 8.380 nan 0.000 0.486 227 W N -0.443 120.719 121.300 -0.229 0.000 3.118 227 W HA 0.739 5.401 4.660 0.004 0.000 0.328 227 W C -1.650 174.645 176.519 -0.372 0.000 1.239 227 W CA -1.105 56.012 57.345 -0.381 0.000 1.176 227 W CB 0.758 29.985 29.460 -0.388 0.000 1.433 227 W HN 0.794 nan 8.180 nan 0.000 0.562 228 S N 1.176 116.571 115.700 -0.510 0.000 2.579 228 S HA 0.797 5.270 4.470 0.004 0.000 0.272 228 S C -1.123 173.261 174.600 -0.359 0.000 1.141 228 S CA -1.021 56.818 58.200 -0.601 0.000 0.843 228 S CB 2.872 65.810 63.200 -0.436 0.000 1.122 228 S HN 0.763 nan 8.310 nan 0.000 0.468 229 K N -0.437 119.819 120.400 -0.240 0.000 2.512 229 K HA 0.772 5.094 4.320 0.004 0.000 0.263 229 K C -0.929 175.707 176.600 0.059 0.000 0.966 229 K CA -0.724 55.574 56.287 0.018 0.000 0.851 229 K CB 1.812 34.405 32.500 0.156 0.000 1.395 229 K HN 0.805 nan 8.250 nan 0.000 0.440 230 T N -1.053 113.641 114.554 0.234 0.000 2.940 230 T HA 0.469 4.821 4.350 0.004 0.000 0.288 230 T C -0.750 174.154 174.700 0.341 0.000 1.033 230 T CA -0.978 61.233 62.100 0.186 0.000 1.033 230 T CB 0.792 69.724 68.868 0.107 0.000 1.079 230 T HN 0.679 nan 8.240 nan 0.000 0.496 231 N N 0.904 119.745 118.700 0.236 0.000 2.524 231 N HA 0.341 5.083 4.740 0.004 0.000 0.261 231 N C 0.770 176.348 175.510 0.114 0.000 0.998 231 N CA -0.738 52.495 53.050 0.306 0.000 0.915 231 N CB 1.581 40.282 38.487 0.356 0.000 1.187 231 N HN 0.628 nan 8.380 nan 0.000 0.507 232 T N 0.557 115.111 114.554 -0.001 0.000 2.699 232 T HA -0.173 4.179 4.350 0.004 0.000 0.268 232 T C 0.014 174.451 174.700 -0.440 0.000 1.036 232 T CA 1.776 63.692 62.100 -0.307 0.000 1.147 232 T CB -0.219 68.348 68.868 -0.503 0.000 0.862 232 T HN 0.409 nan 8.240 nan 0.000 0.446 233 Y N -1.542 118.811 120.300 0.089 0.000 2.693 233 Y HA 0.626 5.178 4.550 0.003 0.000 0.331 233 Y C 1.385 177.327 175.900 0.071 0.000 1.092 233 Y CA -1.300 56.834 58.100 0.058 0.000 1.131 233 Y CB 0.780 39.256 38.460 0.028 0.000 1.318 233 Y HN -0.098 nan 8.280 nan 0.000 0.510 234 G N -0.295 108.653 108.800 0.246 0.000 2.838 234 G HA2 -0.046 3.916 3.960 0.004 0.000 0.210 234 G HA3 -0.046 3.916 3.960 0.004 0.000 0.210 234 G C 1.285 176.235 174.900 0.084 0.000 1.153 234 G CA 0.227 45.411 45.100 0.139 0.000 0.778 234 G HN 0.516 nan 8.290 nan 0.000 0.539 235 L N 2.371 123.618 121.223 0.040 0.000 2.129 235 L HA -0.121 4.221 4.340 0.004 0.000 0.212 235 L C 2.892 179.739 176.870 -0.039 0.000 1.087 235 L CA 2.490 57.268 54.840 -0.104 0.000 0.757 235 L CB -0.546 41.396 42.059 -0.194 0.000 0.896 235 L HN 0.274 nan 8.230 nan 0.000 0.434 236 S N -1.298 114.471 115.700 0.116 0.000 2.419 236 S HA -0.205 4.268 4.470 0.004 0.000 0.235 236 S C 1.630 176.383 174.600 0.256 0.000 1.019 236 S CA 1.181 59.532 58.200 0.252 0.000 0.982 236 S CB -0.828 62.653 63.200 0.468 0.000 0.789 236 S HN 0.686 nan 8.310 nan 0.000 0.490 237 E N 1.154 121.459 120.200 0.176 0.000 2.463 237 E HA -0.022 4.330 4.350 0.004 0.000 0.201 237 E C 1.277 177.971 176.600 0.157 0.000 1.045 237 E CA 0.698 57.191 56.400 0.155 0.000 0.872 237 E CB -0.073 29.696 29.700 0.114 0.000 0.797 237 E HN 0.635 nan 8.360 nan 0.000 0.538 238 K N 0.119 120.614 120.400 0.158 0.000 2.477 238 K HA 0.157 4.479 4.320 0.004 0.000 0.208 238 K C -0.205 176.568 176.600 0.289 0.000 1.117 238 K CA -0.113 56.303 56.287 0.215 0.000 1.039 238 K CB 1.643 34.292 32.500 0.249 0.000 0.937 238 K HN -0.146 nan 8.250 nan 0.000 0.570 239 V N 2.472 122.531 119.914 0.241 0.000 2.686 239 V HA 0.157 4.279 4.120 0.004 0.000 0.295 239 V C 0.497 176.747 176.094 0.259 0.000 1.055 239 V CA 0.013 62.462 62.300 0.250 0.000 1.050 239 V CB 1.151 33.055 31.823 0.135 0.000 0.984 239 V HN 0.366 nan 8.190 nan 0.000 0.482 240 T N 0.657 115.343 114.554 0.220 0.000 2.812 240 T HA 0.589 4.941 4.350 0.004 0.000 0.294 240 T C -0.565 174.237 174.700 0.169 0.000 1.159 240 T CA -0.723 61.501 62.100 0.207 0.000 1.008 240 T CB 2.083 71.053 68.868 0.170 0.000 1.289 240 T HN 0.485 nan 8.240 nan 0.000 0.514 241 T N 1.310 115.973 114.554 0.182 0.000 2.829 241 T HA 0.430 4.782 4.350 0.004 0.000 0.280 241 T C 0.875 175.655 174.700 0.133 0.000 0.999 241 T CA -0.760 61.438 62.100 0.163 0.000 0.983 241 T CB 1.930 70.962 68.868 0.274 0.000 0.968 241 T HN 0.682 nan 8.240 nan 0.000 0.446 242 K N 1.965 122.425 120.400 0.101 0.000 2.015 242 K HA -0.035 4.287 4.320 0.004 0.000 0.216 242 K C 0.773 177.426 176.600 0.089 0.000 1.052 242 K CA 1.574 57.910 56.287 0.082 0.000 0.937 242 K CB 0.070 32.607 32.500 0.062 0.000 0.719 242 K HN 0.488 nan 8.250 nan 0.000 0.446 243 N N 0.883 119.647 118.700 0.108 0.000 2.384 243 N HA 0.096 4.838 4.740 0.004 0.000 0.301 243 N C -1.046 174.557 175.510 0.156 0.000 1.133 243 N CA -0.567 52.548 53.050 0.108 0.000 0.853 243 N CB 1.414 39.955 38.487 0.090 0.000 1.241 243 N HN 0.128 nan 8.380 nan 0.000 0.502 244 K N 0.101 120.557 120.400 0.093 0.000 2.336 244 K HA 0.303 4.625 4.320 0.004 0.000 0.262 244 K C -0.611 176.065 176.600 0.127 0.000 0.992 244 K CA 0.090 56.395 56.287 0.032 0.000 0.927 244 K CB 0.174 32.663 32.500 -0.019 0.000 0.956 244 K HN 0.544 nan 8.250 nan 0.000 0.495 245 F N -2.659 117.281 119.950 -0.017 0.000 2.713 245 F HA 0.482 5.011 4.527 0.003 0.000 0.311 245 F C -1.366 174.401 175.800 -0.054 0.000 1.141 245 F CA -1.432 56.543 58.000 -0.042 0.000 0.939 245 F CB 1.305 40.267 39.000 -0.064 0.000 1.325 245 F HN 0.328 nan 8.300 nan 0.000 0.453 246 K N 1.724 122.238 120.400 0.190 0.000 2.143 246 K HA 0.113 4.435 4.320 0.004 0.000 0.272 246 K C -0.907 175.794 176.600 0.169 0.000 1.001 246 K CA -0.693 55.635 56.287 0.068 0.000 0.915 246 K CB 1.189 33.708 32.500 0.033 0.000 1.047 246 K HN 0.734 nan 8.250 nan 0.000 0.458 247 W N 5.225 126.442 121.300 -0.138 0.000 2.308 247 W HA 0.070 4.732 4.660 0.003 0.000 0.324 247 W C -2.119 174.256 176.519 -0.240 0.000 1.387 247 W CA -1.667 55.562 57.345 -0.193 0.000 1.250 247 W CB 0.143 29.347 29.460 -0.427 0.000 1.257 247 W HN 0.405 nan 8.180 nan 0.000 0.554 248 P HA -0.085 nan 4.420 nan 0.000 0.264 248 P C -0.436 176.793 177.300 -0.119 0.000 1.179 248 P CA 0.613 63.453 63.100 -0.433 0.000 0.763 248 P CB 0.403 31.445 31.700 -1.097 0.000 0.806 249 L N 2.587 123.783 121.223 -0.046 0.000 2.331 249 L HA 0.361 4.703 4.340 0.004 0.000 0.278 249 L C 0.019 176.908 176.870 0.032 0.000 1.106 249 L CA -0.443 54.407 54.840 0.017 0.000 0.824 249 L CB 0.547 42.608 42.059 0.003 0.000 1.142 249 L HN 0.082 nan 8.230 nan 0.000 0.443 250 V N 2.408 122.358 119.914 0.060 0.000 2.638 250 V HA 0.810 4.932 4.120 0.004 0.000 0.306 250 V C 0.530 176.653 176.094 0.048 0.000 1.052 250 V CA -0.079 62.224 62.300 0.005 0.000 0.885 250 V CB 1.226 32.950 31.823 -0.165 0.000 0.999 250 V HN 1.071 nan 8.190 nan 0.000 0.424 251 G N 4.457 113.274 108.800 0.028 0.000 2.645 251 G HA2 -0.193 3.769 3.960 0.004 0.000 0.239 251 G HA3 -0.193 3.769 3.960 0.004 0.000 0.239 251 G C 0.289 175.207 174.900 0.029 0.000 1.331 251 G CA 0.504 45.631 45.100 0.046 0.000 0.890 251 G HN 0.779 nan 8.290 nan 0.000 0.572 252 E N -0.399 119.816 120.200 0.025 0.000 2.442 252 E HA 0.100 4.452 4.350 0.004 0.000 0.195 252 E C 1.003 177.568 176.600 -0.059 0.000 1.030 252 E CA 0.689 57.079 56.400 -0.016 0.000 0.869 252 E CB 0.027 29.719 29.700 -0.014 0.000 0.857 252 E HN 0.424 nan 8.360 nan 0.000 0.505 253 T N 3.249 117.807 114.554 0.006 0.000 3.213 253 T HA -0.041 4.311 4.350 0.004 0.000 0.235 253 T C 0.108 174.768 174.700 -0.066 0.000 0.979 253 T CA 0.324 62.424 62.100 0.001 0.000 1.308 253 T CB -0.271 68.664 68.868 0.112 0.000 1.040 253 T HN 0.026 nan 8.240 nan 0.000 0.664 254 E N 3.324 123.393 120.200 -0.218 0.000 2.383 254 E HA 0.111 4.463 4.350 0.004 0.000 0.257 254 E C -0.097 176.438 176.600 -0.107 0.000 1.079 254 E CA 0.254 56.551 56.400 -0.171 0.000 0.934 254 E CB 0.314 29.865 29.700 -0.248 0.000 0.978 254 E HN 0.579 nan 8.360 nan 0.000 0.462 255 L N 1.807 123.009 121.223 -0.036 0.000 2.333 255 L HA 0.320 4.662 4.340 0.004 0.000 0.269 255 L C 0.409 177.265 176.870 -0.024 0.000 1.010 255 L CA -0.683 54.151 54.840 -0.010 0.000 0.818 255 L CB 1.955 44.032 42.059 0.031 0.000 1.306 255 L HN 0.233 nan 8.230 nan 0.000 0.430 256 S N 2.906 118.587 115.700 -0.032 0.000 2.406 256 S HA 0.631 5.104 4.470 0.004 0.000 0.224 256 S C -0.753 173.794 174.600 -0.089 0.000 1.426 256 S CA -0.387 57.787 58.200 -0.044 0.000 1.179 256 S CB -0.324 62.861 63.200 -0.025 0.000 1.042 256 S HN 0.400 nan 8.310 nan 0.000 0.479 257 I N 3.747 124.227 120.570 -0.150 0.000 2.545 257 I HA 0.481 4.653 4.170 0.004 0.000 0.292 257 I C -0.485 175.485 176.117 -0.244 0.000 1.040 257 I CA -0.692 60.418 61.300 -0.318 0.000 1.068 257 I CB 2.243 39.823 38.000 -0.699 0.000 1.251 257 I HN 0.564 nan 8.210 nan 0.000 0.424 258 E N 6.707 126.762 120.200 -0.241 0.000 2.248 258 E HA 0.531 4.883 4.350 0.004 0.000 0.267 258 E C -1.405 175.018 176.600 -0.296 0.000 0.877 258 E CA -0.857 55.396 56.400 -0.245 0.000 0.759 258 E CB 2.226 31.836 29.700 -0.150 0.000 1.182 258 E HN 0.279 nan 8.360 nan 0.000 0.418 259 I N 2.295 122.543 120.570 -0.537 0.000 2.371 259 I HA 0.310 4.482 4.170 0.004 0.000 0.290 259 I C 0.676 176.588 176.117 -0.342 0.000 1.028 259 I CA -0.467 60.545 61.300 -0.480 0.000 1.345 259 I CB 0.447 37.966 38.000 -0.801 0.000 1.407 259 I HN 0.752 nan 8.210 nan 0.000 0.501 260 A N 5.384 128.122 122.820 -0.137 0.000 2.351 260 A HA 0.681 5.003 4.320 0.004 0.000 0.257 260 A C 0.500 178.076 177.584 -0.014 0.000 1.087 260 A CA -0.272 51.728 52.037 -0.060 0.000 0.798 260 A CB 0.422 19.414 19.000 -0.014 0.000 1.033 260 A HN 0.888 nan 8.150 nan 0.000 0.488 261 A N 0.779 123.611 122.820 0.019 0.000 2.259 261 A HA 0.490 4.812 4.320 0.004 0.000 0.278 261 A C 0.881 178.507 177.584 0.069 0.000 1.107 261 A CA 0.271 52.347 52.037 0.064 0.000 0.828 261 A CB -0.294 18.745 19.000 0.066 0.000 1.111 261 A HN 1.837 nan 8.150 nan 0.000 0.498 262 N N -1.388 117.363 118.700 0.086 0.000 2.696 262 N HA -0.199 4.543 4.740 0.004 0.000 0.249 262 N C -0.199 175.361 175.510 0.083 0.000 1.090 262 N CA 1.731 54.830 53.050 0.082 0.000 0.716 262 N CB -1.021 37.504 38.487 0.063 0.000 1.020 262 N HN 0.778 nan 8.380 nan 0.000 0.548 263 Q N -0.164 119.696 119.800 0.099 0.000 2.305 263 Q HA 0.369 4.712 4.340 0.004 0.000 0.271 263 Q C -0.578 175.506 176.000 0.139 0.000 1.046 263 Q CA -0.602 55.259 55.803 0.096 0.000 0.798 263 Q CB 1.209 29.987 28.738 0.066 0.000 1.286 263 Q HN 0.382 nan 8.270 nan 0.000 0.435 264 S N 3.564 119.350 115.700 0.142 0.000 2.552 264 S HA -0.071 4.401 4.470 0.004 0.000 0.289 264 S C 0.889 175.635 174.600 0.243 0.000 1.304 264 S CA -0.410 57.909 58.200 0.197 0.000 1.063 264 S CB 0.409 63.709 63.200 0.166 0.000 0.848 264 S HN 0.926 nan 8.310 nan 0.000 0.499 265 W N 3.436 124.804 121.300 0.113 0.000 2.321 265 W HA -0.233 4.428 4.660 0.003 0.000 0.306 265 W C 1.995 178.600 176.519 0.144 0.000 1.217 265 W CA 1.518 58.944 57.345 0.136 0.000 1.257 265 W CB -0.754 28.802 29.460 0.159 0.000 1.145 265 W HN 0.941 nan 8.180 nan 0.000 0.509 266 A N 0.162 123.139 122.820 0.261 0.000 2.216 266 A HA -0.143 4.179 4.320 0.004 0.000 0.214 266 A C 1.874 179.480 177.584 0.037 0.000 1.160 266 A CA 1.787 53.905 52.037 0.134 0.000 0.725 266 A CB -0.894 18.211 19.000 0.174 0.000 0.784 266 A HN 0.341 nan 8.150 nan 0.000 0.472 267 S N -1.432 114.287 115.700 0.032 0.000 2.540 267 S HA 0.145 4.618 4.470 0.004 0.000 0.218 267 S C 0.488 175.058 174.600 -0.050 0.000 0.977 267 S CA -0.281 57.918 58.200 -0.002 0.000 0.918 267 S CB -0.044 63.172 63.200 0.027 0.000 0.806 267 S HN 0.576 nan 8.310 nan 0.000 0.496 268 Q N 1.336 121.081 119.800 -0.092 0.000 2.721 268 Q HA 0.409 4.752 4.340 0.004 0.000 0.257 268 Q C -0.663 175.215 176.000 -0.204 0.000 1.070 268 Q CA -0.141 55.597 55.803 -0.109 0.000 0.910 268 Q CB 0.337 29.046 28.738 -0.048 0.000 1.163 268 Q HN 0.536 nan 8.270 nan 0.000 0.501 269 N N 0.427 118.952 118.700 -0.290 0.000 2.205 269 N HA 0.219 4.961 4.740 0.004 0.000 0.201 269 N C 0.120 175.192 175.510 -0.731 0.000 1.128 269 N CA -0.246 52.575 53.050 -0.382 0.000 0.867 269 N CB 1.054 39.398 38.487 -0.237 0.000 0.996 269 N HN 0.481 nan 8.380 nan 0.000 0.503 270 G N -0.825 107.329 108.800 -1.077 0.000 2.328 270 G HA2 0.531 4.494 3.960 0.004 0.000 0.295 270 G HA3 0.531 4.494 3.960 0.004 0.000 0.295 270 G C -1.428 172.777 174.900 -1.160 0.000 1.413 270 G CA -0.241 43.988 45.100 -1.450 0.000 0.817 270 G HN 0.190 nan 8.290 nan 0.000 0.546 271 G N -1.612 106.546 108.800 -1.070 0.000 2.338 271 G HA2 0.667 4.629 3.960 0.004 0.000 0.295 271 G HA3 0.667 4.629 3.960 0.004 0.000 0.295 271 G C -1.423 173.355 174.900 -0.202 0.000 1.461 271 G CA 0.658 45.505 45.100 -0.422 0.000 0.817 271 G HN 1.673 nan 8.290 nan 0.000 0.556 272 S N -1.003 114.666 115.700 -0.052 0.000 2.547 272 S HA 0.856 5.328 4.470 0.004 0.000 0.281 272 S C -0.624 173.997 174.600 0.034 0.000 1.118 272 S CA -0.270 57.930 58.200 -0.001 0.000 0.947 272 S CB 1.745 64.918 63.200 -0.046 0.000 1.053 272 S HN 1.000 nan 8.310 nan 0.000 0.482 273 T N 3.199 117.783 114.554 0.050 0.000 2.886 273 T HA 0.561 4.913 4.350 0.004 0.000 0.292 273 T C -1.012 173.697 174.700 0.015 0.000 1.012 273 T CA -0.655 61.465 62.100 0.035 0.000 0.982 273 T CB 1.697 70.593 68.868 0.047 0.000 1.018 273 T HN 0.534 nan 8.240 nan 0.000 0.451 274 T N 2.879 117.435 114.554 0.003 0.000 2.770 274 T HA 0.594 4.946 4.350 0.004 0.000 0.283 274 T C -0.232 174.461 174.700 -0.012 0.000 0.988 274 T CA -0.635 61.461 62.100 -0.006 0.000 0.957 274 T CB 1.115 69.978 68.868 -0.008 0.000 0.930 274 T HN 0.560 nan 8.240 nan 0.000 0.443 275 T N 2.387 116.928 114.554 -0.022 0.000 2.829 275 T HA 0.409 4.761 4.350 0.004 0.000 0.280 275 T C 0.137 174.787 174.700 -0.083 0.000 0.999 275 T CA -0.694 61.381 62.100 -0.042 0.000 0.983 275 T CB 1.300 70.146 68.868 -0.037 0.000 0.968 275 T HN 0.427 nan 8.240 nan 0.000 0.446 276 S N 3.274 118.923 115.700 -0.085 0.000 2.448 276 S HA 0.427 4.900 4.470 0.004 0.000 0.279 276 S C -0.150 174.340 174.600 -0.184 0.000 1.195 276 S CA -0.619 57.505 58.200 -0.126 0.000 1.051 276 S CB -0.206 62.952 63.200 -0.069 0.000 0.948 276 S HN 0.400 nan 8.310 nan 0.000 0.493 277 L N 3.015 124.017 121.223 -0.368 0.000 2.342 277 L HA 0.732 5.074 4.340 0.004 0.000 0.271 277 L C 0.041 176.718 176.870 -0.322 0.000 1.008 277 L CA -0.604 54.011 54.840 -0.375 0.000 0.818 277 L CB 2.000 43.739 42.059 -0.533 0.000 1.296 277 L HN 0.673 nan 8.230 nan 0.000 0.427 278 S N 1.267 116.900 115.700 -0.111 0.000 2.572 278 S HA 0.660 5.132 4.470 0.004 0.000 0.274 278 S C -1.203 173.432 174.600 0.060 0.000 1.150 278 S CA -0.856 57.347 58.200 0.005 0.000 0.944 278 S CB 1.983 65.190 63.200 0.011 0.000 1.071 278 S HN 0.659 nan 8.310 nan 0.000 0.479 279 Q N 1.207 121.078 119.800 0.119 0.000 2.423 279 Q HA 0.872 5.214 4.340 0.004 0.000 0.278 279 Q C -0.884 175.172 176.000 0.093 0.000 1.097 279 Q CA -1.024 54.844 55.803 0.108 0.000 0.809 279 Q CB 2.109 30.933 28.738 0.143 0.000 1.391 279 Q HN 0.873 nan 8.270 nan 0.000 0.428 280 S N -0.019 115.724 115.700 0.072 0.000 2.651 280 S HA 0.870 5.342 4.470 0.004 0.000 0.279 280 S C -1.009 173.623 174.600 0.054 0.000 1.148 280 S CA -0.693 57.544 58.200 0.062 0.000 0.837 280 S CB 1.727 64.960 63.200 0.056 0.000 1.138 280 S HN 0.520 nan 8.310 nan 0.000 0.478 281 V N 0.737 120.682 119.914 0.051 0.000 2.888 281 V HA 0.622 4.745 4.120 0.004 0.000 0.309 281 V C -0.554 175.570 176.094 0.051 0.000 1.114 281 V CA -0.790 61.537 62.300 0.045 0.000 0.940 281 V CB 2.075 33.922 31.823 0.039 0.000 1.021 281 V HN 1.003 nan 8.190 nan 0.000 0.426 282 R N 4.816 125.344 120.500 0.046 0.000 2.575 282 R HA 0.422 4.764 4.340 0.004 0.000 0.281 282 R C -2.428 173.905 176.300 0.054 0.000 1.272 282 R CA -1.270 54.862 56.100 0.054 0.000 1.417 282 R CB 0.794 31.118 30.300 0.039 0.000 1.121 282 R HN 0.558 nan 8.270 nan 0.000 0.583 283 P HA 0.105 nan 4.420 nan 0.000 0.276 283 P C -0.901 176.437 177.300 0.062 0.000 1.230 283 P CA -0.173 62.960 63.100 0.054 0.000 0.776 283 P CB 1.549 33.281 31.700 0.052 0.000 0.888 284 T N 2.175 116.760 114.554 0.051 0.000 2.743 284 T HA 0.316 4.669 4.350 0.004 0.000 0.293 284 T C -0.081 174.649 174.700 0.051 0.000 0.945 284 T CA -0.324 61.808 62.100 0.053 0.000 1.030 284 T CB 0.614 69.507 68.868 0.042 0.000 0.912 284 T HN 0.348 nan 8.240 nan 0.000 0.483 285 V N 6.677 126.624 119.914 0.055 0.000 2.531 285 V HA 0.605 4.727 4.120 0.004 0.000 0.301 285 V C -2.598 173.522 176.094 0.044 0.000 1.034 285 V CA -2.709 59.621 62.300 0.051 0.000 0.865 285 V CB 2.029 33.884 31.823 0.055 0.000 0.995 285 V HN 0.581 nan 8.190 nan 0.000 0.424 286 P HA 0.197 nan 4.420 nan 0.000 0.270 286 P C -0.107 177.208 177.300 0.026 0.000 1.223 286 P CA 0.050 63.169 63.100 0.032 0.000 0.785 286 P CB 0.702 32.420 31.700 0.029 0.000 0.923 287 A N 3.158 125.990 122.820 0.021 0.000 2.591 287 A HA -0.098 4.224 4.320 0.004 0.000 0.244 287 A C 0.838 178.427 177.584 0.008 0.000 1.031 287 A CA 0.317 52.362 52.037 0.013 0.000 0.767 287 A CB -0.792 18.215 19.000 0.012 0.000 0.942 287 A HN 0.596 nan 8.150 nan 0.000 0.514 288 R N 0.448 120.949 120.500 0.001 0.000 3.205 288 R HA -0.133 4.209 4.340 0.004 0.000 0.249 288 R C -0.511 175.786 176.300 -0.005 0.000 0.937 288 R CA 1.183 57.279 56.100 -0.007 0.000 0.641 288 R CB -2.400 27.894 30.300 -0.010 0.000 1.114 288 R HN 0.891 nan 8.270 nan 0.000 0.451 289 S N -0.245 115.458 115.700 0.005 0.000 2.596 289 S HA 0.611 5.083 4.470 0.004 0.000 0.270 289 S C -0.675 173.950 174.600 0.041 0.000 1.155 289 S CA -1.150 57.061 58.200 0.019 0.000 0.827 289 S CB 2.727 65.948 63.200 0.034 0.000 1.130 289 S HN 0.361 nan 8.310 nan 0.000 0.467 290 K N 0.814 121.261 120.400 0.078 0.000 2.371 290 K HA 0.767 5.089 4.320 0.004 0.000 0.251 290 K C -0.997 175.786 176.600 0.305 0.000 0.934 290 K CA -0.849 55.547 56.287 0.181 0.000 0.798 290 K CB 1.464 34.039 32.500 0.124 0.000 1.204 290 K HN 0.692 nan 8.250 nan 0.000 0.427 291 I N -1.444 119.301 120.570 0.292 0.000 2.404 291 I HA 0.455 4.627 4.170 0.004 0.000 0.293 291 I C -2.726 173.428 176.117 0.061 0.000 0.992 291 I CA -3.073 58.340 61.300 0.187 0.000 1.149 291 I CB 1.588 39.635 38.000 0.078 0.000 1.315 291 I HN 0.361 nan 8.210 nan 0.000 0.446 292 P HA 0.158 nan 4.420 nan 0.000 0.271 292 P C -0.571 176.493 177.300 -0.393 0.000 1.218 292 P CA -0.173 62.448 63.100 -0.799 0.000 0.780 292 P CB 1.191 32.420 31.700 -0.785 0.000 0.901 293 V N 0.043 119.724 119.914 -0.388 0.000 2.841 293 V HA 0.763 4.885 4.120 0.004 0.000 0.310 293 V C -1.082 174.885 176.094 -0.211 0.000 1.090 293 V CA -0.988 61.184 62.300 -0.213 0.000 0.930 293 V CB 2.215 33.966 31.823 -0.119 0.000 1.014 293 V HN 0.528 nan 8.190 nan 0.000 0.425 294 K N 4.486 124.794 120.400 -0.152 0.000 2.513 294 K HA 0.747 5.069 4.320 0.004 0.000 0.251 294 K C -1.852 174.681 176.600 -0.112 0.000 0.939 294 K CA -0.794 55.408 56.287 -0.143 0.000 0.793 294 K CB 2.205 34.622 32.500 -0.138 0.000 1.241 294 K HN 0.897 nan 8.250 nan 0.000 0.431 295 I N 3.203 123.692 120.570 -0.135 0.000 2.468 295 I HA 0.270 4.442 4.170 0.004 0.000 0.285 295 I C -0.581 175.401 176.117 -0.225 0.000 1.039 295 I CA -0.813 60.402 61.300 -0.142 0.000 1.074 295 I CB 1.990 39.904 38.000 -0.144 0.000 1.228 295 I HN 0.557 nan 8.210 nan 0.000 0.436 296 E N 6.517 126.574 120.200 -0.239 0.000 2.249 296 E HA 0.578 4.930 4.350 0.004 0.000 0.280 296 E C -1.056 175.138 176.600 -0.677 0.000 1.016 296 E CA -0.615 55.513 56.400 -0.452 0.000 0.830 296 E CB 1.982 31.418 29.700 -0.441 0.000 1.081 296 E HN 0.436 nan 8.360 nan 0.000 0.395 297 L N 3.271 124.017 121.223 -0.796 0.000 2.334 297 L HA 0.511 4.853 4.340 0.004 0.000 0.276 297 L C -0.923 175.493 176.870 -0.757 0.000 1.014 297 L CA -0.929 53.450 54.840 -0.769 0.000 0.815 297 L CB 0.564 42.021 42.059 -1.003 0.000 1.268 297 L HN 0.508 nan 8.230 nan 0.000 0.428 298 Y N 0.870 120.989 120.300 -0.302 0.000 2.499 298 Y HA 0.462 5.014 4.550 0.003 0.000 0.347 298 Y C -0.230 175.504 175.900 -0.277 0.000 0.987 298 Y CA -0.916 56.939 58.100 -0.407 0.000 1.044 298 Y CB 2.142 40.088 38.460 -0.857 0.000 1.245 298 Y HN 0.391 nan 8.280 nan 0.000 0.461 299 K N 1.842 122.267 120.400 0.041 0.000 2.274 299 K HA 0.863 5.185 4.320 0.004 0.000 0.262 299 K C -1.450 175.213 176.600 0.105 0.000 0.961 299 K CA -0.603 55.719 56.287 0.060 0.000 0.833 299 K CB 0.918 33.456 32.500 0.063 0.000 1.102 299 K HN 0.817 nan 8.250 nan 0.000 0.436 300 A N 4.017 126.938 122.820 0.169 0.000 2.319 300 A HA 0.426 4.748 4.320 0.004 0.000 0.310 300 A C -1.558 176.115 177.584 0.148 0.000 1.152 300 A CA -0.796 51.372 52.037 0.218 0.000 0.783 300 A CB 0.785 20.032 19.000 0.411 0.000 1.184 300 A HN 0.873 nan 8.150 nan 0.000 0.474 301 D N 0.751 121.218 120.400 0.111 0.000 2.575 301 D HA 0.720 5.362 4.640 0.004 0.000 0.236 301 D C -0.768 175.585 176.300 0.088 0.000 1.075 301 D CA -0.433 53.611 54.000 0.073 0.000 0.860 301 D CB 1.558 42.380 40.800 0.038 0.000 1.475 301 D HN 0.470 nan 8.370 nan 0.000 0.474 302 I N 0.325 120.937 120.570 0.070 0.000 2.827 302 I HA 0.587 4.759 4.170 0.004 0.000 0.298 302 I C -1.742 174.406 176.117 0.052 0.000 1.235 302 I CA -0.330 61.048 61.300 0.129 0.000 1.021 302 I CB 1.976 40.124 38.000 0.247 0.000 1.259 302 I HN 0.553 nan 8.210 nan 0.000 0.427 303 S N 5.262 121.035 115.700 0.123 0.000 2.541 303 S HA 0.884 5.356 4.470 0.004 0.000 0.271 303 S C -1.876 172.860 174.600 0.226 0.000 1.133 303 S CA -0.317 57.903 58.200 0.035 0.000 0.876 303 S CB 1.602 64.818 63.200 0.027 0.000 1.105 303 S HN 0.712 nan 8.310 nan 0.000 0.470 304 Y N 0.002 120.472 120.300 0.282 0.000 2.643 304 Y HA 0.524 5.077 4.550 0.004 0.000 0.347 304 Y C -3.358 172.758 175.900 0.360 0.000 1.208 304 Y CA -1.790 56.486 58.100 0.293 0.000 1.245 304 Y CB 0.097 38.739 38.460 0.303 0.000 1.369 304 Y HN 0.463 nan 8.280 nan 0.000 0.487 305 P HA 0.141 nan 4.420 nan 0.000 0.271 305 P C -1.154 176.476 177.300 0.550 0.000 1.216 305 P CA 0.544 63.865 63.100 0.368 0.000 0.771 305 P CB 0.676 32.494 31.700 0.197 0.000 0.864 306 Y N -0.369 120.233 120.300 0.504 0.000 2.587 306 Y HA 0.757 5.309 4.550 0.004 0.000 0.337 306 Y C -0.540 175.542 175.900 0.303 0.000 1.065 306 Y CA -1.501 56.917 58.100 0.530 0.000 1.126 306 Y CB 1.822 40.814 38.460 0.887 0.000 1.279 306 Y HN 0.411 nan 8.280 nan 0.000 0.489 307 E N 2.511 122.865 120.200 0.255 0.000 2.349 307 E HA 0.336 4.688 4.350 0.004 0.000 0.290 307 E C -2.177 174.412 176.600 -0.019 0.000 0.901 307 E CA -0.415 56.054 56.400 0.116 0.000 0.800 307 E CB 1.101 30.789 29.700 -0.020 0.000 1.303 307 E HN 0.652 nan 8.360 nan 0.000 0.397 308 F N 1.779 121.846 119.950 0.194 0.000 2.461 308 F HA 0.546 5.075 4.527 0.003 0.000 0.337 308 F C 0.554 176.331 175.800 -0.038 0.000 1.079 308 F CA -0.695 57.321 58.000 0.027 0.000 1.032 308 F CB 0.964 39.893 39.000 -0.118 0.000 1.327 308 F HN 0.098 nan 8.300 nan 0.000 0.491 309 K N 1.002 121.494 120.400 0.153 0.000 2.292 309 K HA 0.681 5.003 4.320 0.004 0.000 0.257 309 K C -1.171 175.453 176.600 0.040 0.000 0.940 309 K CA -0.671 55.656 56.287 0.066 0.000 0.811 309 K CB 1.835 34.358 32.500 0.038 0.000 1.120 309 K HN 0.615 nan 8.250 nan 0.000 0.428 310 A N 3.256 126.100 122.820 0.040 0.000 2.258 310 A HA 0.301 4.623 4.320 0.004 0.000 0.316 310 A C -0.547 177.102 177.584 0.110 0.000 1.279 310 A CA -0.715 51.359 52.037 0.061 0.000 0.876 310 A CB 0.214 19.263 19.000 0.081 0.000 1.170 310 A HN 0.579 nan 8.150 nan 0.000 0.520 311 D N 2.053 122.505 120.400 0.087 0.000 2.417 311 D HA 0.219 4.861 4.640 0.004 0.000 0.250 311 D C -0.052 176.325 176.300 0.128 0.000 1.166 311 D CA 0.527 54.580 54.000 0.088 0.000 0.881 311 D CB 1.276 42.105 40.800 0.048 0.000 1.164 311 D HN 0.173 nan 8.370 nan 0.000 0.467 312 V N 2.520 122.532 119.914 0.163 0.000 2.407 312 V HA 0.324 4.446 4.120 0.004 0.000 0.278 312 V C 0.531 176.718 176.094 0.155 0.000 1.037 312 V CA -0.405 62.025 62.300 0.216 0.000 0.900 312 V CB 1.265 33.296 31.823 0.346 0.000 0.983 312 V HN 0.661 nan 8.190 nan 0.000 0.459 313 S N 4.820 120.551 115.700 0.052 0.000 2.599 313 S HA 0.970 5.442 4.470 0.004 0.000 0.294 313 S C -1.081 173.469 174.600 -0.084 0.000 1.094 313 S CA -0.715 57.422 58.200 -0.105 0.000 0.931 313 S CB 2.305 65.419 63.200 -0.143 0.000 1.093 313 S HN 0.895 nan 8.310 nan 0.000 0.488 314 Y N -1.939 118.229 120.300 -0.220 0.000 2.713 314 Y HA 0.679 5.231 4.550 0.004 0.000 0.335 314 Y C -1.834 173.932 175.900 -0.223 0.000 1.222 314 Y CA -1.272 56.579 58.100 -0.415 0.000 1.061 314 Y CB 0.153 38.099 38.460 -0.856 0.000 1.314 314 Y HN 0.464 nan 8.280 nan 0.000 0.453 315 D N 1.536 121.916 120.400 -0.035 0.000 2.177 315 D HA 0.423 5.065 4.640 0.004 0.000 0.247 315 D C -1.331 175.058 176.300 0.148 0.000 1.063 315 D CA -0.153 53.859 54.000 0.019 0.000 0.867 315 D CB 2.255 43.047 40.800 -0.012 0.000 1.168 315 D HN 0.504 nan 8.370 nan 0.000 0.445 316 L N 2.145 123.477 121.223 0.182 0.000 2.295 316 L HA 0.303 4.645 4.340 0.004 0.000 0.281 316 L C -0.405 176.571 176.870 0.176 0.000 1.018 316 L CA -0.228 54.753 54.840 0.235 0.000 0.841 316 L CB 1.272 43.514 42.059 0.304 0.000 1.218 316 L HN 0.199 nan 8.230 nan 0.000 0.424 317 T N 6.041 120.661 114.554 0.110 0.000 2.756 317 T HA 0.549 4.901 4.350 0.004 0.000 0.290 317 T C -0.144 174.574 174.700 0.031 0.000 0.985 317 T CA -0.291 61.846 62.100 0.062 0.000 0.955 317 T CB 0.491 69.377 68.868 0.031 0.000 0.930 317 T HN 0.291 nan 8.240 nan 0.000 0.451 318 L N 3.790 125.018 121.223 0.008 0.000 2.272 318 L HA 0.643 4.985 4.340 0.004 0.000 0.289 318 L C 0.331 177.106 176.870 -0.158 0.000 1.032 318 L CA -0.691 54.023 54.840 -0.210 0.000 0.810 318 L CB 1.240 43.028 42.059 -0.453 0.000 1.205 318 L HN 0.671 nan 8.230 nan 0.000 0.422 319 S N 1.754 117.385 115.700 -0.115 0.000 2.672 319 S HA 0.961 5.434 4.470 0.004 0.000 0.291 319 S C -0.427 174.283 174.600 0.185 0.000 1.145 319 S CA -0.262 58.008 58.200 0.116 0.000 1.013 319 S CB 2.163 65.415 63.200 0.087 0.000 1.017 319 S HN 0.955 nan 8.310 nan 0.000 0.487 320 G N 1.844 110.889 108.800 0.409 0.000 2.321 320 G HA2 0.471 4.434 3.960 0.004 0.000 0.296 320 G HA3 0.471 4.434 3.960 0.004 0.000 0.296 320 G C -1.348 173.825 174.900 0.455 0.000 1.287 320 G CA -0.539 44.792 45.100 0.384 0.000 0.846 320 G HN 1.366 nan 8.290 nan 0.000 0.508 321 F N 0.011 120.124 119.950 0.271 0.000 2.397 321 F HA 0.846 5.375 4.527 0.004 0.000 0.331 321 F C -0.155 175.671 175.800 0.043 0.000 1.090 321 F CA -1.527 56.574 58.000 0.168 0.000 1.065 321 F CB 1.038 40.128 39.000 0.150 0.000 1.184 321 F HN 0.355 nan 8.300 nan 0.000 0.499 322 L N 4.829 126.123 121.223 0.118 0.000 2.331 322 L HA 0.420 4.762 4.340 0.004 0.000 0.278 322 L C 0.676 177.595 176.870 0.081 0.000 1.106 322 L CA -0.685 54.068 54.840 -0.146 0.000 0.824 322 L CB 0.712 42.568 42.059 -0.338 0.000 1.142 322 L HN 0.733 nan 8.230 nan 0.000 0.443 323 R N 1.394 121.865 120.500 -0.049 0.000 2.827 323 R HA -0.013 4.329 4.340 0.004 0.000 0.269 323 R C -0.609 175.803 176.300 0.187 0.000 1.048 323 R CA -0.232 55.930 56.100 0.103 0.000 1.173 323 R CB 0.528 30.816 30.300 -0.020 0.000 1.070 323 R HN 0.557 nan 8.270 nan 0.000 0.498 324 W N 0.699 122.064 121.300 0.109 0.000 2.315 324 W HA 0.311 4.973 4.660 0.004 0.000 0.316 324 W C 0.637 177.188 176.519 0.053 0.000 1.211 324 W CA 0.562 57.951 57.345 0.074 0.000 1.201 324 W CB 0.892 30.404 29.460 0.088 0.000 1.184 324 W HN 0.843 nan 8.180 nan 0.000 0.544 325 G N 3.508 111.740 108.800 -0.947 0.000 2.283 325 G HA2 0.075 4.038 3.960 0.004 0.000 0.280 325 G HA3 0.075 4.038 3.960 0.004 0.000 0.280 325 G C 0.185 174.932 174.900 -0.255 0.000 1.029 325 G CA 0.346 44.904 45.100 -0.904 0.000 0.840 325 G HN 1.806 nan 8.290 nan 0.000 0.505 326 G N -0.231 108.505 108.800 -0.106 0.000 3.561 326 G HA2 0.534 4.496 3.960 0.004 0.000 0.248 326 G HA3 0.534 4.496 3.960 0.004 0.000 0.248 326 G C -0.745 174.149 174.900 -0.010 0.000 3.909 326 G CA 0.172 45.389 45.100 0.194 0.000 0.463 326 G HN 1.232 nan 8.290 nan 0.000 0.270 327 N N -0.659 117.740 118.700 -0.502 0.000 2.525 327 N HA 0.634 5.376 4.740 0.004 0.000 0.270 327 N C 0.648 175.393 175.510 -1.274 0.000 1.321 327 N CA -0.369 52.271 53.050 -0.684 0.000 0.797 327 N CB 1.968 40.200 38.487 -0.425 0.000 1.529 327 N HN 0.308 nan 8.380 nan 0.000 0.491 328 A N -0.121 122.274 122.820 -0.708 0.000 2.195 328 A HA 0.058 4.381 4.320 0.004 0.000 0.210 328 A C 0.346 177.751 177.584 -0.299 0.000 1.165 328 A CA -0.531 51.208 52.037 -0.496 0.000 0.806 328 A CB -0.340 18.618 19.000 -0.068 0.000 0.847 328 A HN 0.715 nan 8.150 nan 0.000 0.482 329 W N 1.442 122.404 121.300 -0.563 0.000 2.257 329 W HA 0.023 4.685 4.660 0.004 0.000 0.337 329 W C 1.134 177.097 176.519 -0.925 0.000 1.321 329 W CA 0.409 57.243 57.345 -0.851 0.000 1.267 329 W CB 0.279 28.999 29.460 -1.233 0.000 1.187 329 W HN 0.600 nan 8.180 nan 0.000 0.565 330 Y N 2.030 121.486 120.300 -1.407 0.000 2.315 330 Y HA -0.267 4.285 4.550 0.004 0.000 0.288 330 Y C 2.170 177.719 175.900 -0.585 0.000 1.154 330 Y CA 2.220 59.776 58.100 -0.906 0.000 1.229 330 Y CB -1.016 36.963 38.460 -0.803 0.000 0.980 330 Y HN 0.272 nan 8.280 nan 0.000 0.540 331 T N -3.977 109.858 114.554 -1.197 0.000 3.054 331 T HA -0.036 4.316 4.350 0.004 0.000 0.259 331 T C 0.270 174.805 174.700 -0.274 0.000 1.092 331 T CA 0.619 62.341 62.100 -0.630 0.000 1.121 331 T CB -0.671 67.884 68.868 -0.521 0.000 0.912 331 T HN 0.660 nan 8.240 nan 0.000 0.489 332 H N 1.982 120.820 119.070 -0.386 0.000 2.765 332 H HA -0.065 4.493 4.556 0.004 0.000 0.332 332 H C -2.433 172.716 175.328 -0.298 0.000 1.180 332 H CA 0.360 56.179 56.048 -0.381 0.000 1.142 332 H CB -1.824 27.712 29.762 -0.377 0.000 1.576 332 H HN 0.487 nan 8.280 nan 0.000 0.420 333 P HA 0.042 nan 4.420 nan 0.000 0.268 333 P C 0.544 177.783 177.300 -0.101 0.000 1.204 333 P CA 0.074 63.083 63.100 -0.151 0.000 0.768 333 P CB 1.057 32.631 31.700 -0.210 0.000 0.842 334 D N 1.173 121.562 120.400 -0.019 0.000 2.431 334 D HA -0.017 4.625 4.640 0.004 0.000 0.213 334 D C 0.834 177.285 176.300 0.251 0.000 1.130 334 D CA 0.317 54.356 54.000 0.065 0.000 0.834 334 D CB 0.055 40.876 40.800 0.035 0.000 0.985 334 D HN 0.437 nan 8.370 nan 0.000 0.504 335 N N 0.450 119.240 118.700 0.151 0.000 2.279 335 N HA -0.014 4.728 4.740 0.004 0.000 0.226 335 N C -0.169 175.421 175.510 0.134 0.000 1.126 335 N CA -0.232 52.905 53.050 0.145 0.000 0.846 335 N CB -0.054 38.489 38.487 0.094 0.000 1.050 335 N HN -0.094 nan 8.380 nan 0.000 0.502 336 R N -0.339 120.270 120.500 0.182 0.000 3.264 336 R HA -0.105 4.237 4.340 0.004 0.000 0.251 336 R C -2.214 174.182 176.300 0.161 0.000 0.971 336 R CA 0.406 56.628 56.100 0.203 0.000 0.658 336 R CB -1.898 28.415 30.300 0.023 0.000 1.095 336 R HN 0.467 nan 8.270 nan 0.000 0.443 337 P HA 0.034 nan 4.420 nan 0.000 0.275 337 P C -0.622 176.876 177.300 0.331 0.000 1.227 337 P CA -0.202 63.040 63.100 0.237 0.000 0.781 337 P CB 0.564 32.472 31.700 0.347 0.000 0.906 338 N N 1.988 120.839 118.700 0.252 0.000 2.452 338 N HA 0.088 4.830 4.740 0.004 0.000 0.266 338 N C -0.615 175.051 175.510 0.259 0.000 1.175 338 N CA 0.180 53.396 53.050 0.278 0.000 0.945 338 N CB 0.476 39.067 38.487 0.173 0.000 1.063 338 N HN 0.503 nan 8.380 nan 0.000 0.472 339 W N 1.741 123.086 121.300 0.075 0.000 2.689 339 W HA 0.413 5.075 4.660 0.003 0.000 0.340 339 W C -0.670 175.956 176.519 0.178 0.000 1.060 339 W CA -0.566 56.787 57.345 0.013 0.000 1.218 339 W CB 1.737 31.121 29.460 -0.127 0.000 1.410 339 W HN 0.403 nan 8.180 nan 0.000 0.528 340 N N 2.230 120.923 118.700 -0.012 0.000 2.371 340 N HA 0.254 4.997 4.740 0.004 0.000 0.291 340 N C -1.825 173.761 175.510 0.127 0.000 1.053 340 N CA -0.367 52.732 53.050 0.082 0.000 0.870 340 N CB 1.433 39.875 38.487 -0.076 0.000 1.503 340 N HN 0.432 nan 8.380 nan 0.000 0.485 341 H N -0.001 119.168 119.070 0.165 0.000 2.947 341 H HA 0.445 5.004 4.556 0.004 0.000 0.354 341 H C -1.201 174.107 175.328 -0.032 0.000 1.085 341 H CA -0.611 55.503 56.048 0.111 0.000 1.253 341 H CB 1.107 31.106 29.762 0.396 0.000 1.757 341 H HN 0.446 nan 8.280 nan 0.000 0.523 342 T N 2.479 116.798 114.554 -0.392 0.000 2.771 342 T HA 0.501 4.853 4.350 0.004 0.000 0.281 342 T C -0.752 173.811 174.700 -0.229 0.000 0.982 342 T CA -0.641 61.339 62.100 -0.200 0.000 0.978 342 T CB 0.368 69.143 68.868 -0.154 0.000 0.930 342 T HN 0.185 nan 8.240 nan 0.000 0.447 343 F N 2.370 122.421 119.950 0.168 0.000 2.422 343 F HA 0.511 5.041 4.527 0.004 0.000 0.333 343 F C 0.447 176.249 175.800 0.003 0.000 1.095 343 F CA -1.326 56.757 58.000 0.138 0.000 1.038 343 F CB 1.824 40.936 39.000 0.187 0.000 1.156 343 F HN 0.627 nan 8.300 nan 0.000 0.483 344 V N 2.913 122.910 119.914 0.140 0.000 2.385 344 V HA 0.415 4.537 4.120 0.004 0.000 0.269 344 V C -0.173 175.864 176.094 -0.094 0.000 1.043 344 V CA -0.622 61.663 62.300 -0.024 0.000 0.906 344 V CB 0.606 32.380 31.823 -0.082 0.000 0.995 344 V HN 0.459 nan 8.190 nan 0.000 0.467 345 I N 6.106 126.511 120.570 -0.275 0.000 2.256 345 I HA 0.795 4.967 4.170 0.004 0.000 0.294 345 I C 0.927 176.786 176.117 -0.430 0.000 1.127 345 I CA 0.847 61.884 61.300 -0.438 0.000 1.247 345 I CB -0.329 37.133 38.000 -0.897 0.000 1.460 345 I HN 1.121 nan 8.210 nan 0.000 0.511 346 G N 7.918 116.588 108.800 -0.217 0.000 2.332 346 G HA2 0.088 4.050 3.960 0.004 0.000 0.265 346 G HA3 0.088 4.050 3.960 0.004 0.000 0.265 346 G C -3.050 171.815 174.900 -0.059 0.000 1.329 346 G CA -0.876 44.141 45.100 -0.138 0.000 0.949 346 G HN 0.264 nan 8.290 nan 0.000 0.476 347 P HA 0.244 nan 4.420 nan 0.000 0.261 347 P C -0.234 177.099 177.300 0.055 0.000 1.165 347 P CA 0.176 63.294 63.100 0.029 0.000 0.759 347 P CB -0.022 31.691 31.700 0.023 0.000 0.772 348 Y N 3.318 123.603 120.300 -0.025 0.000 2.903 348 Y HA -0.146 4.407 4.550 0.004 0.000 0.338 348 Y C 1.319 177.201 175.900 -0.030 0.000 1.265 348 Y CA 1.095 59.182 58.100 -0.022 0.000 1.532 348 Y CB 0.543 39.001 38.460 -0.004 0.000 1.293 348 Y HN 0.397 nan 8.280 nan 0.000 0.609 349 K N 2.164 122.166 120.400 -0.663 0.000 2.485 349 K HA 0.165 4.487 4.320 0.004 0.000 0.200 349 K C -0.969 175.163 176.600 -0.781 0.000 1.344 349 K CA 0.642 56.630 56.287 -0.499 0.000 0.948 349 K CB 0.662 32.998 32.500 -0.273 0.000 1.454 349 K HN 0.812 nan 8.250 nan 0.000 0.502 350 D N -1.417 118.347 120.400 -1.060 0.000 2.622 350 D HA 0.161 4.803 4.640 0.004 0.000 0.255 350 D C -0.044 175.832 176.300 -0.705 0.000 1.246 350 D CA -0.802 52.731 54.000 -0.779 0.000 0.795 350 D CB 1.185 41.778 40.800 -0.345 0.000 1.369 350 D HN -0.264 nan 8.370 nan 0.000 0.425 351 K N 0.262 120.396 120.400 -0.443 0.000 2.074 351 K HA -0.181 4.141 4.320 0.004 0.000 0.209 351 K C 1.999 178.131 176.600 -0.781 0.000 1.048 351 K CA 1.700 57.645 56.287 -0.569 0.000 0.926 351 K CB -0.422 31.799 32.500 -0.464 0.000 0.713 351 K HN 0.490 nan 8.250 nan 0.000 0.444 352 A N 1.546 123.803 122.820 -0.939 0.000 1.978 352 A HA -0.142 4.180 4.320 0.004 0.000 0.220 352 A C 1.970 179.212 177.584 -0.570 0.000 1.170 352 A CA 2.014 53.224 52.037 -1.378 0.000 0.636 352 A CB -0.339 18.280 19.000 -0.635 0.000 0.810 352 A HN 0.390 nan 8.150 nan 0.000 0.448 353 S N -1.581 113.943 115.700 -0.293 0.000 2.574 353 S HA 0.372 4.844 4.470 0.004 0.000 0.242 353 S C 0.262 174.979 174.600 0.194 0.000 0.982 353 S CA 0.309 58.511 58.200 0.002 0.000 0.977 353 S CB -0.121 63.009 63.200 -0.117 0.000 0.814 353 S HN 0.355 nan 8.310 nan 0.000 0.464 354 S N 1.067 116.860 115.700 0.155 0.000 2.601 354 S HA 0.501 4.973 4.470 0.004 0.000 0.312 354 S C 0.857 175.615 174.600 0.263 0.000 1.107 354 S CA -0.823 57.496 58.200 0.198 0.000 1.129 354 S CB -0.097 63.238 63.200 0.225 0.000 0.982 354 S HN 0.429 nan 8.310 nan 0.000 0.469 355 I N 4.013 124.649 120.570 0.111 0.000 2.208 355 I HA -0.165 4.007 4.170 0.004 0.000 0.245 355 I C 2.739 178.735 176.117 -0.201 0.000 1.097 355 I CA 1.092 62.293 61.300 -0.166 0.000 1.363 355 I CB -0.190 37.517 38.000 -0.488 0.000 1.051 355 I HN 0.619 nan 8.210 nan 0.000 0.413 356 R N 0.021 120.468 120.500 -0.089 0.000 2.081 356 R HA -0.243 4.099 4.340 0.004 0.000 0.235 356 R C 2.538 178.873 176.300 0.059 0.000 1.131 356 R CA 1.773 57.838 56.100 -0.059 0.000 0.960 356 R CB -0.420 29.863 30.300 -0.028 0.000 0.856 356 R HN 0.324 nan 8.270 nan 0.000 0.436 357 Y N 1.342 121.673 120.300 0.052 0.000 2.114 357 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 357 Y C 2.120 178.079 175.900 0.098 0.000 1.143 357 Y CA 1.912 60.068 58.100 0.093 0.000 1.135 357 Y CB -0.177 38.401 38.460 0.197 0.000 0.980 357 Y HN 0.149 nan 8.280 nan 0.000 0.499 358 Q N -0.729 119.303 119.800 0.386 0.000 2.124 358 Q HA -0.270 4.072 4.340 0.004 0.000 0.202 358 Q C 2.192 178.200 176.000 0.013 0.000 0.977 358 Q CA 1.664 57.690 55.803 0.372 0.000 0.850 358 Q CB -0.706 28.453 28.738 0.702 0.000 0.901 358 Q HN 0.715 nan 8.270 nan 0.000 0.429 359 W N 2.165 123.165 121.300 -0.500 0.000 2.353 359 W HA -0.206 4.456 4.660 0.003 0.000 0.319 359 W C 0.907 177.227 176.519 -0.332 0.000 1.207 359 W CA 1.594 58.602 57.345 -0.562 0.000 1.291 359 W CB -0.106 28.975 29.460 -0.632 0.000 1.159 359 W HN 0.176 nan 8.180 nan 0.000 0.478 360 D N 0.355 120.680 120.400 -0.124 0.000 2.309 360 D HA -0.131 4.511 4.640 0.004 0.000 0.212 360 D C 1.607 177.744 176.300 -0.272 0.000 0.968 360 D CA 1.175 55.052 54.000 -0.205 0.000 0.882 360 D CB -0.240 40.478 40.800 -0.136 0.000 0.918 360 D HN 0.068 nan 8.370 nan 0.000 0.503 361 K N 0.445 120.664 120.400 -0.301 0.000 2.374 361 K HA 0.088 4.410 4.320 0.004 0.000 0.196 361 K C 1.667 178.169 176.600 -0.162 0.000 1.023 361 K CA -0.084 56.056 56.287 -0.244 0.000 1.103 361 K CB 0.268 32.572 32.500 -0.327 0.000 0.848 361 K HN 0.312 nan 8.250 nan 0.000 0.528 362 R N -0.326 120.002 120.500 -0.287 0.000 2.170 362 R HA -0.145 4.197 4.340 0.004 0.000 0.242 362 R C 0.476 176.577 176.300 -0.332 0.000 1.145 362 R CA 1.476 57.380 56.100 -0.327 0.000 0.984 362 R CB -0.413 29.517 30.300 -0.616 0.000 0.869 362 R HN 0.063 nan 8.270 nan 0.000 0.455 363 Y N 0.875 121.115 120.300 -0.100 0.000 2.493 363 Y HA 0.389 4.941 4.550 0.003 0.000 0.275 363 Y C 0.250 176.117 175.900 -0.056 0.000 1.183 363 Y CA -0.637 57.416 58.100 -0.079 0.000 1.258 363 Y CB 0.416 38.815 38.460 -0.101 0.000 1.108 363 Y HN -0.034 nan 8.280 nan 0.000 0.521 364 I N 3.193 123.796 120.570 0.055 0.000 2.371 364 I HA 0.198 4.370 4.170 0.004 0.000 0.282 364 I C -1.513 174.615 176.117 0.019 0.000 1.031 364 I CA -1.953 59.367 61.300 0.034 0.000 1.180 364 I CB 1.698 39.709 38.000 0.019 0.000 1.336 364 I HN -0.135 nan 8.210 nan 0.000 0.467 365 P HA -0.168 nan 4.420 nan 0.000 0.218 365 P C 1.395 178.667 177.300 -0.046 0.000 1.146 365 P CA 1.266 64.360 63.100 -0.010 0.000 0.813 365 P CB 0.275 31.973 31.700 -0.003 0.000 0.778 366 G N -0.184 108.596 108.800 -0.034 0.000 2.712 366 G HA2 -0.112 3.850 3.960 0.004 0.000 0.212 366 G HA3 -0.112 3.850 3.960 0.004 0.000 0.212 366 G C 1.389 176.251 174.900 -0.063 0.000 1.142 366 G CA 0.139 45.205 45.100 -0.057 0.000 0.789 366 G HN 0.194 nan 8.290 nan 0.000 0.535 367 E N 0.197 120.394 120.200 -0.004 0.000 2.474 367 E HA 0.070 4.423 4.350 0.004 0.000 0.194 367 E C 0.502 177.144 176.600 0.070 0.000 1.041 367 E CA 0.030 56.486 56.400 0.093 0.000 0.874 367 E CB 0.755 30.548 29.700 0.155 0.000 0.914 367 E HN 0.207 nan 8.360 nan 0.000 0.498 368 V N 2.535 122.401 119.914 -0.080 0.000 2.222 368 V HA 0.133 4.255 4.120 0.004 0.000 0.253 368 V C 0.955 176.699 176.094 -0.583 0.000 1.210 368 V CA 0.274 62.482 62.300 -0.153 0.000 1.079 368 V CB -0.050 31.718 31.823 -0.092 0.000 1.265 368 V HN 0.015 nan 8.190 nan 0.000 0.494 369 K N 1.999 121.891 120.400 -0.846 0.000 2.402 369 K HA 0.223 4.545 4.320 0.004 0.000 0.204 369 K C 0.311 175.876 176.600 -1.726 0.000 1.056 369 K CA -0.001 55.320 56.287 -1.611 0.000 1.069 369 K CB 0.628 32.115 32.500 -1.688 0.000 0.888 369 K HN 0.602 nan 8.250 nan 0.000 0.546 370 W N -0.539 120.382 121.300 -0.632 0.000 4.485 370 W HA 0.192 4.854 4.660 0.004 0.000 0.171 370 W C -0.145 175.610 176.519 -1.273 0.000 3.441 370 W CA -0.364 56.410 57.345 -0.951 0.000 1.218 370 W CB -0.514 28.823 29.460 -0.204 0.000 2.098 370 W HN -0.153 nan 8.180 nan 0.000 0.366 371 W N 2.246 123.512 121.300 -0.055 0.000 2.381 371 W HA 0.279 4.941 4.660 0.003 0.000 0.329 371 W C 0.017 176.318 176.519 -0.365 0.000 1.157 371 W CA -0.059 57.091 57.345 -0.325 0.000 1.240 371 W CB 0.520 29.685 29.460 -0.491 0.000 1.199 371 W HN -0.262 nan 8.180 nan 0.000 0.579 372 D N 1.841 122.160 120.400 -0.134 0.000 2.499 372 D HA 0.102 4.745 4.640 0.004 0.000 0.225 372 D C 0.096 176.440 176.300 0.073 0.000 1.124 372 D CA -0.563 53.431 54.000 -0.009 0.000 0.938 372 D CB 0.073 40.887 40.800 0.024 0.000 1.014 372 D HN 0.387 nan 8.370 nan 0.000 0.517 373 W N 2.266 123.681 121.300 0.191 0.000 2.519 373 W HA 0.029 4.692 4.660 0.004 0.000 0.266 373 W C 1.901 178.432 176.519 0.021 0.000 1.253 373 W CA 0.101 57.544 57.345 0.164 0.000 1.274 373 W CB -0.272 29.256 29.460 0.114 0.000 1.114 373 W HN 0.400 nan 8.180 nan 0.000 0.596 374 N N -0.937 117.843 118.700 0.134 0.000 2.142 374 N HA -0.222 4.520 4.740 0.004 0.000 0.186 374 N C 1.460 177.059 175.510 0.148 0.000 1.023 374 N CA 1.441 54.519 53.050 0.046 0.000 0.852 374 N CB -0.589 37.915 38.487 0.028 0.000 0.998 374 N HN 0.186 nan 8.380 nan 0.000 0.424 375 W N 2.084 123.413 121.300 0.047 0.000 2.358 375 W HA -0.191 4.471 4.660 0.003 0.000 0.303 375 W C 2.562 179.111 176.519 0.051 0.000 1.208 375 W CA 1.950 59.328 57.345 0.055 0.000 1.274 375 W CB -0.595 28.945 29.460 0.132 0.000 1.138 375 W HN 0.021 nan 8.180 nan 0.000 0.515 376 T N -1.368 113.383 114.554 0.328 0.000 2.881 376 T HA -0.237 4.115 4.350 0.004 0.000 0.270 376 T C 1.735 176.412 174.700 -0.038 0.000 1.068 376 T CA 1.811 63.986 62.100 0.126 0.000 1.131 376 T CB -0.689 68.374 68.868 0.324 0.000 0.871 376 T HN 0.322 nan 8.240 nan 0.000 0.479 377 I N 1.893 122.486 120.570 0.039 0.000 2.286 377 I HA -0.136 4.036 4.170 0.004 0.000 0.245 377 I C 3.036 179.098 176.117 -0.090 0.000 1.104 377 I CA 1.562 62.869 61.300 0.012 0.000 1.397 377 I CB -0.458 37.564 38.000 0.037 0.000 1.072 377 I HN 0.444 nan 8.210 nan 0.000 0.417 378 Q N 0.593 120.302 119.800 -0.151 0.000 2.167 378 Q HA -0.220 4.122 4.340 0.004 0.000 0.202 378 Q C 1.989 177.819 176.000 -0.283 0.000 0.970 378 Q CA 1.153 56.842 55.803 -0.191 0.000 0.855 378 Q CB -0.197 28.425 28.738 -0.193 0.000 0.911 378 Q HN 0.441 nan 8.270 nan 0.000 0.438 379 Q N 0.074 119.592 119.800 -0.470 0.000 2.187 379 Q HA 0.040 4.382 4.340 0.004 0.000 0.199 379 Q C 0.944 176.789 176.000 -0.258 0.000 0.957 379 Q CA 1.008 56.519 55.803 -0.488 0.000 0.857 379 Q CB 0.290 28.482 28.738 -0.911 0.000 0.929 379 Q HN 0.606 nan 8.270 nan 0.000 0.453 380 N N -1.073 117.495 118.700 -0.221 0.000 2.166 380 N HA 0.178 4.920 4.740 0.004 0.000 0.213 380 N C 0.134 175.565 175.510 -0.131 0.000 1.222 380 N CA 0.825 53.778 53.050 -0.163 0.000 0.900 380 N CB 2.084 40.393 38.487 -0.297 0.000 1.055 380 N HN 0.154 nan 8.380 nan 0.000 0.515 381 G N 1.589 110.327 108.800 -0.103 0.000 2.719 381 G HA2 -0.201 3.761 3.960 0.004 0.000 0.686 381 G HA3 -0.201 3.761 3.960 0.004 0.000 0.686 381 G C 0.373 175.260 174.900 -0.020 0.000 1.201 381 G CA -0.345 44.722 45.100 -0.054 0.000 0.768 381 G HN 0.121 nan 8.290 nan 0.000 0.629 382 L N 1.713 122.953 121.223 0.029 0.000 1.989 382 L HA -0.002 4.340 4.340 0.004 0.000 0.211 382 L C 2.825 179.742 176.870 0.078 0.000 1.071 382 L CA 3.366 58.268 54.840 0.103 0.000 0.749 382 L CB -0.721 41.404 42.059 0.110 0.000 0.890 382 L HN 0.813 nan 8.230 nan 0.000 0.431 383 S N -1.274 114.441 115.700 0.025 0.000 2.382 383 S HA -0.170 4.302 4.470 0.004 0.000 0.228 383 S C 1.784 176.351 174.600 -0.055 0.000 1.027 383 S CA 1.556 59.753 58.200 -0.006 0.000 0.991 383 S CB -0.597 62.597 63.200 -0.010 0.000 0.823 383 S HN 0.595 nan 8.310 nan 0.000 0.469 384 T N 2.563 117.069 114.554 -0.081 0.000 2.746 384 T HA -0.022 4.330 4.350 0.004 0.000 0.267 384 T C 1.823 176.393 174.700 -0.217 0.000 1.039 384 T CA 1.105 63.118 62.100 -0.145 0.000 1.142 384 T CB -0.229 68.531 68.868 -0.180 0.000 0.866 384 T HN 0.236 nan 8.240 nan 0.000 0.444 385 M N 1.181 120.660 119.600 -0.202 0.000 2.123 385 M HA 0.023 4.505 4.480 0.004 0.000 0.263 385 M C 2.352 178.480 176.300 -0.286 0.000 1.069 385 M CA 1.342 56.516 55.300 -0.211 0.000 1.133 385 M CB -1.348 31.265 32.600 0.022 0.000 1.356 385 M HN 0.304 nan 8.290 nan 0.000 0.415 386 Q N 0.297 119.962 119.800 -0.225 0.000 2.077 386 Q HA -0.196 4.147 4.340 0.004 0.000 0.206 386 Q C 1.806 177.663 176.000 -0.239 0.000 0.989 386 Q CA 1.805 57.435 55.803 -0.289 0.000 0.853 386 Q CB -0.390 28.285 28.738 -0.105 0.000 0.907 386 Q HN 0.663 nan 8.270 nan 0.000 0.418 387 N N 0.190 118.796 118.700 -0.157 0.000 2.216 387 N HA -0.149 4.594 4.740 0.004 0.000 0.183 387 N C 1.603 177.042 175.510 -0.118 0.000 1.017 387 N CA 0.893 53.869 53.050 -0.123 0.000 0.861 387 N CB -0.071 38.359 38.487 -0.094 0.000 0.986 387 N HN 0.200 nan 8.380 nan 0.000 0.428 388 N N 1.438 120.073 118.700 -0.109 0.000 2.080 388 N HA -0.057 4.685 4.740 0.004 0.000 0.189 388 N C 1.591 177.043 175.510 -0.096 0.000 1.036 388 N CA 0.931 53.958 53.050 -0.037 0.000 0.846 388 N CB -0.184 38.383 38.487 0.134 0.000 1.015 388 N HN 0.110 nan 8.380 nan 0.000 0.423 389 L N -0.073 121.028 121.223 -0.202 0.000 2.042 389 L HA -0.138 4.204 4.340 0.004 0.000 0.210 389 L C 2.516 179.226 176.870 -0.267 0.000 1.076 389 L CA 1.331 55.988 54.840 -0.305 0.000 0.749 389 L CB -0.813 40.895 42.059 -0.586 0.000 0.893 389 L HN 0.311 nan 8.230 nan 0.000 0.432 390 A N -0.247 122.427 122.820 -0.244 0.000 1.933 390 A HA -0.174 4.148 4.320 0.004 0.000 0.218 390 A C 2.408 179.925 177.584 -0.113 0.000 1.175 390 A CA 1.206 53.136 52.037 -0.178 0.000 0.628 390 A CB -0.372 18.537 19.000 -0.150 0.000 0.814 390 A HN 0.273 nan 8.150 nan 0.000 0.444 391 R N -0.427 120.017 120.500 -0.094 0.000 2.075 391 R HA -0.108 4.234 4.340 0.004 0.000 0.232 391 R C 2.264 178.546 176.300 -0.030 0.000 1.126 391 R CA 1.693 57.764 56.100 -0.049 0.000 0.963 391 R CB -1.189 29.087 30.300 -0.041 0.000 0.858 391 R HN 0.650 nan 8.270 nan 0.000 0.435 392 V N -0.491 119.387 119.914 -0.059 0.000 2.719 392 V HA -0.002 4.120 4.120 0.004 0.000 0.252 392 V C 1.739 177.812 176.094 -0.034 0.000 1.065 392 V CA 1.291 63.568 62.300 -0.039 0.000 1.086 392 V CB -0.297 31.480 31.823 -0.077 0.000 0.700 392 V HN 0.151 nan 8.190 nan 0.000 0.467 393 L N 0.312 121.480 121.223 -0.092 0.000 2.592 393 L HA 0.300 4.642 4.340 0.004 0.000 0.227 393 L C 1.509 178.346 176.870 -0.055 0.000 1.127 393 L CA -0.125 54.656 54.840 -0.098 0.000 0.884 393 L CB -0.358 41.606 42.059 -0.157 0.000 1.065 393 L HN 0.275 nan 8.230 nan 0.000 0.457 394 R N 2.678 123.163 120.500 -0.024 0.000 2.502 394 R HA 0.065 4.407 4.340 0.004 0.000 0.292 394 R C -2.174 174.143 176.300 0.028 0.000 0.998 394 R CA -1.234 54.864 56.100 -0.003 0.000 1.056 394 R CB 0.356 30.662 30.300 0.011 0.000 0.939 394 R HN -0.116 nan 8.270 nan 0.000 0.411 395 P HA -0.023 nan 4.420 nan 0.000 0.263 395 P C -1.140 176.196 177.300 0.059 0.000 1.195 395 P CA -0.023 63.094 63.100 0.028 0.000 0.762 395 P CB 0.806 32.513 31.700 0.010 0.000 0.799 396 V N 6.199 126.170 119.914 0.095 0.000 2.370 396 V HA 0.394 4.516 4.120 0.004 0.000 0.283 396 V C 0.496 176.657 176.094 0.112 0.000 1.023 396 V CA -0.401 61.972 62.300 0.121 0.000 0.857 396 V CB 1.073 33.018 31.823 0.203 0.000 0.985 396 V HN 0.451 nan 8.190 nan 0.000 0.443 397 R N 3.229 123.779 120.500 0.084 0.000 2.534 397 R HA 0.802 5.144 4.340 0.004 0.000 0.301 397 R C -0.618 175.725 176.300 0.072 0.000 0.961 397 R CA -0.543 55.604 56.100 0.078 0.000 0.871 397 R CB 2.367 32.696 30.300 0.048 0.000 1.170 397 R HN 0.754 nan 8.270 nan 0.000 0.446 398 A N 1.653 124.526 122.820 0.087 0.000 2.317 398 A HA 0.643 4.965 4.320 0.004 0.000 0.327 398 A C 0.208 177.817 177.584 0.041 0.000 1.178 398 A CA -0.624 51.446 52.037 0.056 0.000 0.817 398 A CB 1.326 20.362 19.000 0.060 0.000 1.189 398 A HN 0.783 nan 8.150 nan 0.000 0.489 399 G N 1.251 110.070 108.800 0.032 0.000 2.406 399 G HA2 0.489 4.451 3.960 0.004 0.000 0.251 399 G HA3 0.489 4.451 3.960 0.004 0.000 0.251 399 G C -0.312 174.629 174.900 0.067 0.000 1.271 399 G CA -0.193 44.935 45.100 0.046 0.000 0.859 399 G HN 0.535 nan 8.290 nan 0.000 0.540 400 I N 2.508 123.132 120.570 0.091 0.000 2.411 400 I HA 0.341 4.513 4.170 0.004 0.000 0.284 400 I C 0.452 176.703 176.117 0.223 0.000 1.012 400 I CA -0.391 60.980 61.300 0.119 0.000 1.119 400 I CB 1.041 39.007 38.000 -0.058 0.000 1.261 400 I HN 0.626 nan 8.210 nan 0.000 0.448 401 T N 1.873 116.512 114.554 0.143 0.000 2.907 401 T HA 0.987 5.339 4.350 0.004 0.000 0.290 401 T C -0.062 174.439 174.700 -0.332 0.000 1.066 401 T CA -0.630 61.366 62.100 -0.173 0.000 1.012 401 T CB 3.001 71.818 68.868 -0.085 0.000 1.184 401 T HN 0.881 nan 8.240 nan 0.000 0.522 402 G N 0.227 108.558 108.800 -0.781 0.000 2.360 402 G HA2 0.462 4.424 3.960 0.004 0.000 0.276 402 G HA3 0.462 4.424 3.960 0.004 0.000 0.276 402 G C -2.287 172.532 174.900 -0.135 0.000 1.256 402 G CA -0.695 44.231 45.100 -0.291 0.000 0.890 402 G HN 0.779 nan 8.290 nan 0.000 0.486 403 D N -0.348 120.222 120.400 0.282 0.000 2.457 403 D HA 0.669 5.311 4.640 0.004 0.000 0.240 403 D C -1.420 175.185 176.300 0.509 0.000 1.041 403 D CA -0.103 54.109 54.000 0.354 0.000 0.861 403 D CB 2.605 43.499 40.800 0.156 0.000 1.394 403 D HN 0.277 nan 8.370 nan 0.000 0.473 404 F N 1.223 121.282 119.950 0.181 0.000 2.522 404 F HA 0.556 5.085 4.527 0.004 0.000 0.324 404 F C -0.678 174.953 175.800 -0.281 0.000 1.077 404 F CA -0.438 57.482 58.000 -0.133 0.000 0.944 404 F CB 1.532 40.327 39.000 -0.342 0.000 1.175 404 F HN 0.266 nan 8.300 nan 0.000 0.468 405 S N 3.629 118.621 115.700 -1.180 0.000 2.543 405 S HA 0.910 5.382 4.470 0.004 0.000 0.273 405 S C -1.430 172.600 174.600 -0.949 0.000 1.152 405 S CA -0.406 57.315 58.200 -0.798 0.000 0.910 405 S CB 1.069 64.044 63.200 -0.376 0.000 1.105 405 S HN 1.335 nan 8.310 nan 0.000 0.465 406 A N 1.465 123.956 122.820 -0.547 0.000 2.556 406 A HA 0.926 5.248 4.320 0.004 0.000 0.294 406 A C -1.075 176.456 177.584 -0.088 0.000 1.091 406 A CA -0.654 51.208 52.037 -0.292 0.000 0.704 406 A CB 1.942 20.854 19.000 -0.146 0.000 1.300 406 A HN 0.957 nan 8.150 nan 0.000 0.406 407 E N 0.125 120.310 120.200 -0.026 0.000 2.304 407 E HA 0.590 4.942 4.350 0.004 0.000 0.277 407 E C -0.976 175.652 176.600 0.046 0.000 0.898 407 E CA -0.247 56.159 56.400 0.010 0.000 0.764 407 E CB 1.778 31.463 29.700 -0.024 0.000 1.216 407 E HN 0.986 nan 8.360 nan 0.000 0.419 408 S N 2.778 118.533 115.700 0.091 0.000 2.685 408 S HA 0.687 5.159 4.470 0.004 0.000 0.282 408 S C -1.054 173.616 174.600 0.118 0.000 1.159 408 S CA -1.011 57.259 58.200 0.116 0.000 0.833 408 S CB 2.006 65.315 63.200 0.182 0.000 1.151 408 S HN 0.381 nan 8.310 nan 0.000 0.485 409 Q N 0.145 119.982 119.800 0.063 0.000 2.397 409 Q HA 0.840 5.182 4.340 0.004 0.000 0.275 409 Q C -1.256 174.850 176.000 0.177 0.000 1.090 409 Q CA -0.564 55.201 55.803 -0.064 0.000 0.809 409 Q CB 2.079 30.446 28.738 -0.619 0.000 1.362 409 Q HN 0.763 nan 8.270 nan 0.000 0.431 410 F N -1.310 118.797 119.950 0.261 0.000 2.693 410 F HA 0.932 5.461 4.527 0.003 0.000 0.309 410 F C -1.371 174.692 175.800 0.439 0.000 1.129 410 F CA -1.620 56.610 58.000 0.383 0.000 0.948 410 F CB 0.797 39.967 39.000 0.283 0.000 1.315 410 F HN 0.546 nan 8.300 nan 0.000 0.447 411 A N 1.325 124.399 122.820 0.423 0.000 2.306 411 A HA 0.771 5.094 4.320 0.004 0.000 0.314 411 A C 0.394 178.215 177.584 0.395 0.000 1.164 411 A CA -0.164 51.944 52.037 0.119 0.000 0.822 411 A CB 0.341 19.199 19.000 -0.237 0.000 1.130 411 A HN 1.478 nan 8.150 nan 0.000 0.496 412 G N 0.995 109.996 108.800 0.335 0.000 2.611 412 G HA2 0.368 4.330 3.960 0.004 0.000 0.273 412 G HA3 0.368 4.330 3.960 0.004 0.000 0.273 412 G C 0.031 175.057 174.900 0.210 0.000 1.305 412 G CA -0.555 44.776 45.100 0.384 0.000 1.010 412 G HN 0.808 nan 8.290 nan 0.000 0.509 413 N N -1.292 117.510 118.700 0.170 0.000 2.371 413 N HA 0.173 4.916 4.740 0.004 0.000 0.243 413 N C 0.207 175.759 175.510 0.069 0.000 1.287 413 N CA -0.059 53.060 53.050 0.115 0.000 0.911 413 N CB 0.689 39.232 38.487 0.092 0.000 1.142 413 N HN 0.310 nan 8.380 nan 0.000 0.451 414 I N 1.112 121.714 120.570 0.055 0.000 2.452 414 I HA 0.053 4.225 4.170 0.004 0.000 0.287 414 I C 0.257 176.381 176.117 0.011 0.000 1.079 414 I CA 0.268 61.580 61.300 0.021 0.000 1.387 414 I CB 0.232 38.248 38.000 0.026 0.000 1.404 414 I HN 0.293 nan 8.210 nan 0.000 0.522 415 E N 7.668 127.860 120.200 -0.014 0.000 2.171 415 E HA 0.571 4.923 4.350 0.004 0.000 0.271 415 E C -0.764 175.807 176.600 -0.048 0.000 0.916 415 E CA -0.746 55.641 56.400 -0.021 0.000 0.774 415 E CB 2.553 32.240 29.700 -0.021 0.000 1.128 415 E HN 0.525 nan 8.360 nan 0.000 0.403 416 I N -1.238 119.310 120.570 -0.037 0.000 2.646 416 I HA 0.746 4.918 4.170 0.004 0.000 0.299 416 I C 0.255 176.343 176.117 -0.048 0.000 1.036 416 I CA -0.805 60.464 61.300 -0.051 0.000 1.074 416 I CB 1.872 39.861 38.000 -0.019 0.000 1.258 416 I HN 0.513 nan 8.210 nan 0.000 0.430 417 G N 2.868 111.625 108.800 -0.072 0.000 2.583 417 G HA2 0.710 4.672 3.960 0.004 0.000 0.280 417 G HA3 0.710 4.672 3.960 0.004 0.000 0.280 417 G C -0.617 174.279 174.900 -0.007 0.000 1.376 417 G CA -0.603 44.467 45.100 -0.049 0.000 1.043 417 G HN 0.998 nan 8.290 nan 0.000 0.538 418 A N -0.143 122.685 122.820 0.012 0.000 2.316 418 A HA 0.685 5.007 4.320 0.004 0.000 0.284 418 A C -2.252 175.374 177.584 0.069 0.000 1.115 418 A CA -1.064 50.995 52.037 0.036 0.000 0.812 418 A CB 0.185 19.205 19.000 0.034 0.000 1.064 418 A HN 0.404 nan 8.150 nan 0.000 0.489 419 P HA 0.255 nan 4.420 nan 0.000 0.265 419 P C -0.863 176.497 177.300 0.100 0.000 1.193 419 P CA 0.117 63.272 63.100 0.092 0.000 0.765 419 P CB 0.593 32.331 31.700 0.063 0.000 0.823 420 V N 6.101 126.093 119.914 0.130 0.000 2.495 420 V HA 0.368 4.490 4.120 0.004 0.000 0.298 420 V C -2.054 174.063 176.094 0.040 0.000 1.031 420 V CA -2.159 60.197 62.300 0.093 0.000 0.871 420 V CB 1.812 33.711 31.823 0.127 0.000 0.988 420 V HN 0.545 nan 8.190 nan 0.000 0.432 421 P HA 0.107 nan 4.420 nan 0.000 0.268 421 P C -0.548 176.730 177.300 -0.036 0.000 1.205 421 P CA -0.370 62.727 63.100 -0.005 0.000 0.771 421 P CB 0.718 32.416 31.700 -0.004 0.000 0.858 422 L N 2.281 123.477 121.223 -0.044 0.000 2.483 422 L HA 0.163 4.505 4.340 0.004 0.000 0.275 422 L C 1.364 178.197 176.870 -0.062 0.000 1.220 422 L CA 0.120 54.917 54.840 -0.071 0.000 0.833 422 L CB -0.896 41.128 42.059 -0.059 0.000 1.102 422 L HN 0.501 nan 8.230 nan 0.000 0.490 441 L N 1.711 122.675 121.223 -0.432 0.000 2.295 441 L HA 0.701 5.043 4.340 0.004 0.000 0.285 441 L C 0.289 177.089 176.870 -0.117 0.000 1.035 441 L CA -0.997 53.717 54.840 -0.211 0.000 0.806 441 L CB 1.393 43.353 42.059 -0.164 0.000 1.214 441 L HN 0.119 nan 8.230 nan 0.000 0.426 442 R N 4.478 124.943 120.500 -0.059 0.000 2.255 442 R HA 0.540 4.882 4.340 0.004 0.000 0.326 442 R C -1.258 175.047 176.300 0.009 0.000 0.986 442 R CA -0.592 55.492 56.100 -0.027 0.000 0.847 442 R CB 0.713 30.999 30.300 -0.023 0.000 1.111 442 R HN 0.624 nan 8.270 nan 0.000 0.452 443 L N 4.153 125.384 121.223 0.014 0.000 2.292 443 L HA 0.305 4.647 4.340 0.004 0.000 0.284 443 L C 0.085 176.984 176.870 0.048 0.000 1.065 443 L CA -0.287 54.575 54.840 0.037 0.000 0.806 443 L CB 1.462 43.537 42.059 0.026 0.000 1.175 443 L HN 0.533 nan 8.230 nan 0.000 0.431 444 E N 6.189 126.440 120.200 0.085 0.000 3.167 444 E HA 0.375 4.727 4.350 0.004 0.000 0.212 444 E C -0.749 175.911 176.600 0.101 0.000 1.143 444 E CA -0.018 56.438 56.400 0.092 0.000 1.002 444 E CB 1.210 30.979 29.700 0.114 0.000 1.315 444 E HN 0.475 nan 8.360 nan 0.000 0.422 445 I N 2.825 123.426 120.570 0.050 0.000 2.563 445 I HA 0.201 4.373 4.170 0.004 0.000 0.276 445 I C -2.212 173.907 176.117 0.003 0.000 1.074 445 I CA -1.958 59.354 61.300 0.019 0.000 1.124 445 I CB 1.602 39.598 38.000 -0.005 0.000 1.225 445 I HN -0.081 nan 8.210 nan 0.000 0.482 446 P HA 0.210 nan 4.420 nan 0.000 0.267 446 P C -0.919 176.365 177.300 -0.027 0.000 1.205 446 P CA 0.103 63.199 63.100 -0.007 0.000 0.765 446 P CB 1.091 32.788 31.700 -0.004 0.000 0.828 447 L N 2.955 124.164 121.223 -0.023 0.000 2.372 447 L HA 0.310 4.652 4.340 0.004 0.000 0.274 447 L C 0.234 177.090 176.870 -0.023 0.000 0.988 447 L CA -0.539 54.280 54.840 -0.034 0.000 0.833 447 L CB 2.122 44.165 42.059 -0.027 0.000 1.236 447 L HN 0.324 nan 8.230 nan 0.000 0.410 448 D N 2.751 123.133 120.400 -0.031 0.000 2.428 448 D HA 0.263 4.905 4.640 0.004 0.000 0.221 448 D C 0.826 177.120 176.300 -0.010 0.000 1.123 448 D CA -0.029 53.960 54.000 -0.018 0.000 0.869 448 D CB 2.070 42.857 40.800 -0.023 0.000 1.032 448 D HN 0.663 nan 8.370 nan 0.000 0.506 449 A N 4.244 127.066 122.820 0.003 0.000 1.908 449 A HA -0.252 4.070 4.320 0.004 0.000 0.218 449 A C 1.985 179.582 177.584 0.021 0.000 1.181 449 A CA 1.463 53.511 52.037 0.017 0.000 0.627 449 A CB -0.302 18.710 19.000 0.021 0.000 0.818 449 A HN 0.700 nan 8.150 nan 0.000 0.445 450 Q N -1.115 118.693 119.800 0.013 0.000 2.020 450 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 450 Q C 2.230 178.239 176.000 0.015 0.000 0.982 450 Q CA 1.721 57.532 55.803 0.014 0.000 0.838 450 Q CB -0.192 28.551 28.738 0.008 0.000 0.899 450 Q HN 0.837 nan 8.270 nan 0.000 0.423 451 E N 0.484 120.687 120.200 0.004 0.000 2.077 451 E HA -0.193 4.159 4.350 0.004 0.000 0.193 451 E C 2.024 178.633 176.600 0.014 0.000 0.989 451 E CA 0.739 57.139 56.400 0.000 0.000 0.800 451 E CB 0.001 29.690 29.700 -0.019 0.000 0.746 451 E HN 0.277 nan 8.360 nan 0.000 0.452 452 L N 0.176 121.406 121.223 0.012 0.000 2.046 452 L HA -0.188 4.155 4.340 0.004 0.000 0.208 452 L C 2.765 179.717 176.870 0.136 0.000 1.077 452 L CA 1.223 56.091 54.840 0.046 0.000 0.747 452 L CB -0.505 41.563 42.059 0.015 0.000 0.896 452 L HN 0.140 nan 8.230 nan 0.000 0.432 453 S N 0.093 115.849 115.700 0.093 0.000 2.370 453 S HA -0.153 4.319 4.470 0.004 0.000 0.226 453 S C 1.940 176.581 174.600 0.069 0.000 1.033 453 S CA 1.435 59.687 58.200 0.086 0.000 1.011 453 S CB -0.511 62.722 63.200 0.055 0.000 0.852 453 S HN 0.535 nan 8.310 nan 0.000 0.457 454 G N 0.101 108.932 108.800 0.052 0.000 2.625 454 G HA2 0.019 3.981 3.960 0.004 0.000 0.214 454 G HA3 0.019 3.981 3.960 0.004 0.000 0.214 454 G C 1.015 175.947 174.900 0.053 0.000 1.132 454 G CA 0.317 45.440 45.100 0.038 0.000 0.782 454 G HN 0.483 nan 8.290 nan 0.000 0.538 455 L N -0.500 120.784 121.223 0.101 0.000 2.693 455 L HA 0.405 4.747 4.340 0.004 0.000 0.235 455 L C 1.882 178.865 176.870 0.187 0.000 1.127 455 L CA 0.827 55.759 54.840 0.153 0.000 0.914 455 L CB 0.367 42.534 42.059 0.181 0.000 1.193 455 L HN 0.318 nan 8.230 nan 0.000 0.502 456 G N -1.357 107.503 108.800 0.100 0.000 2.179 456 G HA2 -0.254 3.708 3.960 0.004 0.000 0.220 456 G HA3 -0.254 3.708 3.960 0.004 0.000 0.220 456 G C 0.099 174.871 174.900 -0.214 0.000 0.990 456 G CA -0.258 44.791 45.100 -0.086 0.000 0.646 456 G HN 0.115 nan 8.290 nan 0.000 0.517 457 F N 2.122 122.084 119.950 0.020 0.000 2.388 457 F HA 0.596 5.125 4.527 0.003 0.000 0.358 457 F C 0.353 176.189 175.800 0.060 0.000 1.122 457 F CA -1.246 56.786 58.000 0.053 0.000 1.056 457 F CB 1.192 40.181 39.000 -0.019 0.000 1.155 457 F HN -0.105 nan 8.300 nan 0.000 0.461 458 N N 1.890 120.717 118.700 0.212 0.000 2.362 458 N HA 0.264 5.006 4.740 0.004 0.000 0.299 458 N C -0.625 174.975 175.510 0.150 0.000 1.170 458 N CA -0.917 52.219 53.050 0.144 0.000 0.825 458 N CB 1.470 40.006 38.487 0.081 0.000 1.299 458 N HN 0.584 nan 8.380 nan 0.000 0.502 459 N N -0.927 117.838 118.700 0.107 0.000 2.714 459 N HA -0.165 4.577 4.740 0.004 0.000 0.253 459 N C -1.130 174.456 175.510 0.127 0.000 1.024 459 N CA 0.129 53.234 53.050 0.093 0.000 0.726 459 N CB -0.853 37.676 38.487 0.070 0.000 0.908 459 N HN 0.170 nan 8.380 nan 0.000 0.542 460 V N 0.655 120.648 119.914 0.132 0.000 2.465 460 V HA 0.641 4.763 4.120 0.004 0.000 0.279 460 V C 0.516 176.665 176.094 0.092 0.000 1.045 460 V CA -0.138 62.250 62.300 0.147 0.000 0.938 460 V CB 1.544 33.435 31.823 0.114 0.000 0.986 460 V HN 0.459 nan 8.190 nan 0.000 0.467 461 S N 5.293 121.052 115.700 0.099 0.000 2.536 461 S HA 0.759 5.232 4.470 0.004 0.000 0.271 461 S C -1.310 173.329 174.600 0.066 0.000 1.134 461 S CA -0.835 57.406 58.200 0.067 0.000 0.897 461 S CB 1.582 64.819 63.200 0.062 0.000 1.094 461 S HN 0.454 nan 8.310 nan 0.000 0.473 462 L N 2.389 123.638 121.223 0.044 0.000 2.319 462 L HA 0.644 4.986 4.340 0.004 0.000 0.281 462 L C -0.519 176.375 176.870 0.041 0.000 1.005 462 L CA -0.229 54.635 54.840 0.041 0.000 0.828 462 L CB 1.949 44.021 42.059 0.023 0.000 1.227 462 L HN 0.818 nan 8.230 nan 0.000 0.415 463 S N 2.147 117.876 115.700 0.049 0.000 2.513 463 S HA 0.644 5.116 4.470 0.004 0.000 0.299 463 S C -0.583 174.053 174.600 0.059 0.000 1.087 463 S CA -0.601 57.629 58.200 0.050 0.000 1.012 463 S CB 2.398 65.630 63.200 0.053 0.000 1.044 463 S HN 0.218 nan 8.310 nan 0.000 0.485 464 V N 3.066 123.016 119.914 0.061 0.000 2.357 464 V HA 0.749 4.871 4.120 0.004 0.000 0.284 464 V C -0.122 176.053 176.094 0.135 0.000 1.018 464 V CA -0.528 61.823 62.300 0.086 0.000 0.841 464 V CB 0.907 32.751 31.823 0.035 0.000 0.991 464 V HN 1.066 nan 8.190 nan 0.000 0.437 465 T N 3.348 118.014 114.554 0.187 0.000 2.982 465 T HA 0.544 4.896 4.350 0.004 0.000 0.321 465 T C -3.249 171.543 174.700 0.153 0.000 1.229 465 T CA -1.872 60.343 62.100 0.192 0.000 1.044 465 T CB 2.498 71.425 68.868 0.098 0.000 1.184 465 T HN 0.382 nan 8.240 nan 0.000 0.477 466 P HA 0.431 nan 4.420 nan 0.000 0.267 466 P C -0.553 176.685 177.300 -0.104 0.000 1.205 466 P CA -0.082 62.871 63.100 -0.245 0.000 0.765 466 P CB 0.580 32.068 31.700 -0.354 0.000 0.828 467 A N 2.784 125.545 122.820 -0.099 0.000 2.313 467 A HA 0.844 5.166 4.320 0.004 0.000 0.323 467 A C -0.386 177.166 177.584 -0.052 0.000 1.133 467 A CA -0.414 51.594 52.037 -0.047 0.000 0.847 467 A CB 1.378 20.367 19.000 -0.018 0.000 1.308 467 A HN 0.609 nan 8.150 nan 0.000 0.475 468 A N 0.000 122.802 122.820 -0.030 0.000 2.254 468 A HA 0.000 4.322 4.320 0.004 0.000 0.244 468 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 468 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 468 A HN 0.000 nan 8.150 nan 0.000 0.486