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 3b7z_1_A DATA FIRST_RESID 4 DATA SEQUENCE SILDTYPQIC SPNALPGTPG NLTKEQEEAL LQFRSILLEK NYKERLDDST DATA SEQUENCE LLRFLRARKF DINASVEMFV ETERWREEYG ANTIIEDYEN NKEAEDKERI DATA SEQUENCE KLAKMYPQYY HHVDKDGRPL YFEELGGINL KKMYKITTEK QMLRNLVKEY DATA SEQUENCE ELFATYRVPA CSRRAGYLIE TSCTVLDLKG ISLSNAYHVL SYIKDVADIS DATA SEQUENCE QNYYPERMGK FYIIHSPFGF STMFKMVKPF LDPVTVSKIF ILGSSYKKEL DATA SEQUENCE LKQIPIENLP VKYGGTSVLH NPNDKFYYSD IGPWRDPRYI GPEGEIPNIF DATA SEQUENCE GKFTVTS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.019 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 I N 1.095 121.691 120.570 0.044 0.000 2.493 5 I HA -0.035 4.130 4.170 -0.008 0.000 0.254 5 I C 1.837 177.990 176.117 0.059 0.000 1.160 5 I CA 1.011 62.365 61.300 0.090 0.000 1.445 5 I CB -0.409 37.675 38.000 0.140 0.000 1.086 5 I HN 0.657 nan 8.210 nan 0.000 0.433 6 L N 0.648 121.837 121.223 -0.057 0.000 2.189 6 L HA -0.269 4.066 4.340 -0.008 0.000 0.214 6 L C 1.648 178.334 176.870 -0.307 0.000 1.097 6 L CA 1.237 55.880 54.840 -0.330 0.000 0.764 6 L CB -0.889 41.040 42.059 -0.217 0.000 0.900 6 L HN 0.324 nan 8.230 nan 0.000 0.436 7 D N -0.791 119.539 120.400 -0.118 0.000 2.363 7 D HA -0.078 4.558 4.640 -0.008 0.000 0.226 7 D C 1.899 178.188 176.300 -0.019 0.000 1.020 7 D CA 1.466 55.426 54.000 -0.067 0.000 0.892 7 D CB 0.135 40.920 40.800 -0.024 0.000 0.900 7 D HN 0.460 nan 8.370 nan 0.000 0.531 8 T N -2.171 112.398 114.554 0.025 0.000 3.069 8 T HA 0.117 4.462 4.350 -0.008 0.000 0.252 8 T C 0.312 175.151 174.700 0.231 0.000 1.053 8 T CA -0.445 61.729 62.100 0.124 0.000 0.964 8 T CB -0.292 68.671 68.868 0.158 0.000 1.005 8 T HN 0.201 nan 8.240 nan 0.000 0.532 9 Y N -2.339 117.985 120.300 0.040 0.000 2.581 9 Y HA 0.720 5.266 4.550 -0.008 0.000 0.337 9 Y C -3.466 172.459 175.900 0.041 0.000 1.108 9 Y CA -3.431 54.693 58.100 0.040 0.000 1.033 9 Y CB 0.172 38.651 38.460 0.031 0.000 1.318 9 Y HN -0.245 nan 8.280 nan 0.000 0.459 10 P HA 0.023 nan 4.420 nan 0.000 0.263 10 P C -0.195 177.132 177.300 0.046 0.000 1.175 10 P CA 0.397 63.558 63.100 0.102 0.000 0.761 10 P CB 0.626 32.421 31.700 0.158 0.000 0.794 11 Q N 1.892 121.688 119.800 -0.005 0.000 2.194 11 Q HA 0.239 4.574 4.340 -0.008 0.000 0.214 11 Q C 0.506 176.544 176.000 0.062 0.000 0.838 11 Q CA 0.118 55.914 55.803 -0.012 0.000 0.972 11 Q CB 0.183 28.873 28.738 -0.079 0.000 1.131 11 Q HN 0.579 nan 8.270 nan 0.000 0.498 12 I N -2.831 117.795 120.570 0.094 0.000 2.465 12 I HA 0.511 4.676 4.170 -0.008 0.000 0.291 12 I C 0.005 176.213 176.117 0.151 0.000 1.014 12 I CA -1.002 60.359 61.300 0.103 0.000 1.093 12 I CB 1.546 39.591 38.000 0.075 0.000 1.267 12 I HN -0.278 nan 8.210 nan 0.000 0.431 13 C N 3.157 122.539 119.300 0.137 0.000 2.705 13 C HA 0.335 4.790 4.460 -0.008 0.000 0.348 13 C C 1.498 176.500 174.990 0.019 0.000 1.386 13 C CA -0.169 58.940 59.018 0.151 0.000 2.361 13 C CB 0.665 28.475 27.740 0.116 0.000 2.486 13 C HN 0.981 nan 8.230 nan 0.000 0.728 14 S N 2.284 117.845 115.700 -0.232 0.000 2.580 14 S HA 0.096 4.562 4.470 -0.008 0.000 0.266 14 S C -1.216 173.241 174.600 -0.238 0.000 1.354 14 S CA -0.389 57.467 58.200 -0.574 0.000 1.008 14 S CB 0.152 62.687 63.200 -1.109 0.000 0.898 14 S HN 0.719 nan 8.310 nan 0.000 0.555 15 P HA -0.034 nan 4.420 nan 0.000 0.231 15 P C 0.252 177.506 177.300 -0.077 0.000 1.158 15 P CA 0.763 63.806 63.100 -0.094 0.000 0.763 15 P CB -0.125 31.532 31.700 -0.071 0.000 0.805 16 N N 0.019 118.656 118.700 -0.105 0.000 2.373 16 N HA 0.079 4.814 4.740 -0.008 0.000 0.181 16 N C 0.909 176.399 175.510 -0.033 0.000 1.082 16 N CA 0.103 53.116 53.050 -0.061 0.000 0.885 16 N CB -0.352 38.096 38.487 -0.065 0.000 0.977 16 N HN 0.113 nan 8.380 nan 0.000 0.462 17 A N 1.144 123.942 122.820 -0.036 0.000 2.531 17 A HA 0.208 4.523 4.320 -0.008 0.000 0.236 17 A C 0.502 178.097 177.584 0.018 0.000 1.062 17 A CA -0.142 51.899 52.037 0.006 0.000 0.760 17 A CB 0.013 19.026 19.000 0.021 0.000 0.995 17 A HN 0.228 nan 8.150 nan 0.000 0.501 18 L N 3.497 124.741 121.223 0.035 0.000 2.452 18 L HA 0.261 4.596 4.340 -0.008 0.000 0.267 18 L C -1.644 175.252 176.870 0.043 0.000 1.188 18 L CA -1.692 53.169 54.840 0.035 0.000 0.821 18 L CB 0.312 42.397 42.059 0.044 0.000 1.102 18 L HN 0.540 nan 8.230 nan 0.000 0.470 19 P HA 0.001 nan 4.420 nan 0.000 0.267 19 P C 0.594 177.926 177.300 0.054 0.000 1.200 19 P CA 0.624 63.733 63.100 0.015 0.000 0.772 19 P CB 0.929 32.614 31.700 -0.025 0.000 0.855 20 G N 1.008 109.857 108.800 0.081 0.000 2.211 20 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.201 20 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.201 20 G C 0.200 175.277 174.900 0.295 0.000 0.997 20 G CA 0.231 45.496 45.100 0.276 0.000 0.652 20 G HN 0.899 nan 8.290 nan 0.000 0.500 21 T N -0.953 113.702 114.554 0.169 0.000 2.943 21 T HA 0.679 5.024 4.350 -0.008 0.000 0.284 21 T C -3.002 171.774 174.700 0.125 0.000 1.015 21 T CA -1.966 60.220 62.100 0.144 0.000 1.042 21 T CB 2.479 71.414 68.868 0.111 0.000 1.055 21 T HN -0.017 nan 8.240 nan 0.000 0.500 22 P HA 0.248 nan 4.420 nan 0.000 0.258 22 P C 1.045 178.395 177.300 0.083 0.000 1.187 22 P CA 1.311 64.474 63.100 0.105 0.000 0.767 22 P CB -0.105 31.661 31.700 0.110 0.000 0.770 23 G N 2.814 111.654 108.800 0.067 0.000 2.195 23 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.224 23 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.224 23 G C 0.269 175.191 174.900 0.036 0.000 0.990 23 G CA -0.134 44.995 45.100 0.049 0.000 0.639 23 G HN 0.627 nan 8.290 nan 0.000 0.514 24 N N 0.241 118.966 118.700 0.041 0.000 2.722 24 N HA 0.494 5.229 4.740 -0.008 0.000 0.242 24 N C -0.501 175.020 175.510 0.018 0.000 1.398 24 N CA -0.385 52.679 53.050 0.024 0.000 0.755 24 N CB 0.091 38.590 38.487 0.020 0.000 1.268 24 N HN 0.328 nan 8.380 nan 0.000 0.522 25 L N 0.600 121.826 121.223 0.005 0.000 2.342 25 L HA 0.632 4.967 4.340 -0.008 0.000 0.271 25 L C 0.968 177.802 176.870 -0.060 0.000 1.008 25 L CA -1.053 53.769 54.840 -0.030 0.000 0.818 25 L CB 1.900 43.958 42.059 -0.002 0.000 1.296 25 L HN 0.323 nan 8.230 nan 0.000 0.427 26 T N -2.224 112.261 114.554 -0.114 0.000 2.788 26 T HA 0.177 4.522 4.350 -0.008 0.000 0.287 26 T C 0.937 175.584 174.700 -0.088 0.000 1.007 26 T CA -0.616 61.424 62.100 -0.101 0.000 1.005 26 T CB 1.341 70.129 68.868 -0.133 0.000 1.012 26 T HN 0.422 nan 8.240 nan 0.000 0.530 27 K N 0.279 120.641 120.400 -0.064 0.000 2.063 27 K HA -0.088 4.227 4.320 -0.008 0.000 0.208 27 K C 2.266 178.832 176.600 -0.056 0.000 1.048 27 K CA 1.699 57.959 56.287 -0.046 0.000 0.928 27 K CB -0.494 31.985 32.500 -0.033 0.000 0.713 27 K HN 0.873 nan 8.250 nan 0.000 0.442 28 E N 0.324 120.475 120.200 -0.081 0.000 2.077 28 E HA -0.241 4.104 4.350 -0.008 0.000 0.193 28 E C 1.874 178.403 176.600 -0.118 0.000 0.989 28 E CA 1.280 57.627 56.400 -0.088 0.000 0.800 28 E CB 0.082 29.719 29.700 -0.104 0.000 0.746 28 E HN 0.367 nan 8.360 nan 0.000 0.452 29 Q N 0.258 119.922 119.800 -0.227 0.000 2.020 29 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 29 Q C 2.182 178.160 176.000 -0.035 0.000 0.982 29 Q CA 1.561 57.169 55.803 -0.324 0.000 0.838 29 Q CB -0.141 28.244 28.738 -0.587 0.000 0.899 29 Q HN 0.308 nan 8.270 nan 0.000 0.423 30 E N 0.406 120.591 120.200 -0.025 0.000 2.160 30 E HA -0.257 4.088 4.350 -0.008 0.000 0.195 30 E C 1.820 178.449 176.600 0.048 0.000 0.991 30 E CA 1.191 57.611 56.400 0.033 0.000 0.810 30 E CB 0.149 29.856 29.700 0.011 0.000 0.742 30 E HN 0.172 nan 8.360 nan 0.000 0.466 31 E N 0.144 120.360 120.200 0.026 0.000 2.112 31 E HA -0.057 4.288 4.350 -0.008 0.000 0.190 31 E C 1.675 178.317 176.600 0.069 0.000 0.979 31 E CA 1.254 57.675 56.400 0.035 0.000 0.814 31 E CB -0.262 29.447 29.700 0.013 0.000 0.762 31 E HN 0.256 nan 8.360 nan 0.000 0.460 32 A N 0.695 123.570 122.820 0.091 0.000 1.933 32 A HA -0.097 4.219 4.320 -0.008 0.000 0.218 32 A C 2.173 179.883 177.584 0.209 0.000 1.175 32 A CA 1.483 53.612 52.037 0.153 0.000 0.628 32 A CB -0.773 18.373 19.000 0.243 0.000 0.814 32 A HN 0.390 nan 8.150 nan 0.000 0.444 33 L N -0.184 121.178 121.223 0.231 0.000 2.056 33 L HA -0.071 4.264 4.340 -0.008 0.000 0.207 33 L C 2.197 179.167 176.870 0.167 0.000 1.078 33 L CA 1.621 56.610 54.840 0.249 0.000 0.749 33 L CB -0.502 41.687 42.059 0.217 0.000 0.901 33 L HN 0.397 nan 8.230 nan 0.000 0.433 34 L N -0.993 120.295 121.223 0.108 0.000 2.056 34 L HA -0.193 4.142 4.340 -0.008 0.000 0.207 34 L C 2.658 179.564 176.870 0.059 0.000 1.078 34 L CA 1.546 56.421 54.840 0.059 0.000 0.749 34 L CB -0.645 41.439 42.059 0.041 0.000 0.901 34 L HN 0.441 nan 8.230 nan 0.000 0.433 35 Q N -0.285 119.568 119.800 0.088 0.000 2.079 35 Q HA -0.241 4.095 4.340 -0.008 0.000 0.200 35 Q C 2.270 178.349 176.000 0.130 0.000 0.974 35 Q CA 1.643 57.498 55.803 0.086 0.000 0.840 35 Q CB -0.103 28.686 28.738 0.084 0.000 0.898 35 Q HN 0.369 nan 8.270 nan 0.000 0.430 36 F N 1.501 121.431 119.950 -0.033 0.000 2.095 36 F HA -0.179 4.343 4.527 -0.008 0.000 0.298 36 F C 2.356 178.075 175.800 -0.136 0.000 1.104 36 F CA 1.918 59.868 58.000 -0.083 0.000 1.232 36 F CB -0.502 38.448 39.000 -0.083 0.000 0.987 36 F HN -0.002 nan 8.300 nan 0.000 0.475 37 R N -0.341 120.039 120.500 -0.200 0.000 2.075 37 R HA -0.144 4.191 4.340 -0.008 0.000 0.232 37 R C 2.607 178.787 176.300 -0.200 0.000 1.126 37 R CA 1.473 57.368 56.100 -0.342 0.000 0.963 37 R CB -0.704 29.473 30.300 -0.206 0.000 0.858 37 R HN 0.367 nan 8.270 nan 0.000 0.435 38 S N 0.510 116.159 115.700 -0.086 0.000 2.359 38 S HA -0.150 4.315 4.470 -0.008 0.000 0.224 38 S C 1.962 176.537 174.600 -0.042 0.000 1.035 38 S CA 1.599 59.771 58.200 -0.046 0.000 1.018 38 S CB -0.254 62.941 63.200 -0.009 0.000 0.876 38 S HN 0.401 nan 8.310 nan 0.000 0.448 39 I N 1.238 121.792 120.570 -0.026 0.000 2.208 39 I HA -0.202 3.963 4.170 -0.008 0.000 0.245 39 I C 2.259 178.366 176.117 -0.016 0.000 1.097 39 I CA 1.239 62.541 61.300 0.003 0.000 1.363 39 I CB -0.419 37.616 38.000 0.059 0.000 1.051 39 I HN 0.329 nan 8.210 nan 0.000 0.413 40 L N -0.398 120.746 121.223 -0.132 0.000 2.056 40 L HA -0.205 4.130 4.340 -0.008 0.000 0.207 40 L C 2.526 179.425 176.870 0.048 0.000 1.078 40 L CA 0.765 55.550 54.840 -0.091 0.000 0.749 40 L CB -0.479 41.251 42.059 -0.548 0.000 0.901 40 L HN 0.239 nan 8.230 nan 0.000 0.433 41 L N 0.494 121.685 121.223 -0.053 0.000 2.083 41 L HA -0.210 4.125 4.340 -0.008 0.000 0.209 41 L C 2.592 179.451 176.870 -0.019 0.000 1.083 41 L CA 1.878 56.699 54.840 -0.031 0.000 0.752 41 L CB -0.704 41.324 42.059 -0.053 0.000 0.899 41 L HN 0.349 nan 8.230 nan 0.000 0.433 42 E N -0.205 119.988 120.200 -0.012 0.000 2.204 42 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 42 E C 1.800 178.390 176.600 -0.016 0.000 0.989 42 E CA 1.437 57.831 56.400 -0.011 0.000 0.824 42 E CB -0.242 29.458 29.700 -0.000 0.000 0.756 42 E HN 0.360 nan 8.360 nan 0.000 0.477 43 K N -0.055 120.350 120.400 0.009 0.000 2.487 43 K HA 0.079 4.394 4.320 -0.008 0.000 0.192 43 K C 0.061 176.511 176.600 -0.249 0.000 1.027 43 K CA 0.524 56.787 56.287 -0.041 0.000 1.054 43 K CB -0.068 32.521 32.500 0.148 0.000 0.824 43 K HN 0.125 nan 8.250 nan 0.000 0.510 44 N N -0.252 118.345 118.700 -0.172 0.000 2.815 44 N HA -0.185 4.550 4.740 -0.008 0.000 0.249 44 N C -1.434 173.908 175.510 -0.280 0.000 1.114 44 N CA 0.419 53.348 53.050 -0.201 0.000 0.717 44 N CB -1.450 36.919 38.487 -0.197 0.000 1.074 44 N HN 0.166 nan 8.380 nan 0.000 0.555 45 Y N 0.063 120.353 120.300 -0.018 0.000 2.301 45 Y HA 0.388 4.933 4.550 -0.008 0.000 0.325 45 Y C 1.697 177.589 175.900 -0.013 0.000 1.203 45 Y CA -0.055 58.051 58.100 0.010 0.000 1.255 45 Y CB 1.064 39.549 38.460 0.041 0.000 1.232 45 Y HN -0.068 nan 8.280 nan 0.000 0.501 46 K N 0.819 121.312 120.400 0.156 0.000 2.412 46 K HA 0.173 4.488 4.320 -0.008 0.000 0.201 46 K C -0.099 176.552 176.600 0.085 0.000 1.275 46 K CA 0.290 56.624 56.287 0.078 0.000 0.910 46 K CB 0.197 32.721 32.500 0.041 0.000 1.346 46 K HN 0.682 nan 8.250 nan 0.000 0.490 47 E N 1.273 121.543 120.200 0.116 0.000 2.314 47 E HA 0.292 4.637 4.350 -0.008 0.000 0.262 47 E C -0.595 176.092 176.600 0.145 0.000 1.093 47 E CA -0.471 55.991 56.400 0.103 0.000 0.908 47 E CB 0.755 30.505 29.700 0.083 0.000 1.091 47 E HN 0.008 nan 8.360 nan 0.000 0.425 48 R N 0.567 121.142 120.500 0.124 0.000 3.416 48 R HA -0.204 4.131 4.340 -0.008 0.000 0.263 48 R C 0.133 176.531 176.300 0.163 0.000 1.053 48 R CA 0.158 56.358 56.100 0.166 0.000 0.705 48 R CB -1.807 28.598 30.300 0.175 0.000 1.124 48 R HN 0.497 nan 8.270 nan 0.000 0.444 49 L N 0.417 121.667 121.223 0.045 0.000 2.857 49 L HA 0.119 4.454 4.340 -0.008 0.000 0.249 49 L C 0.933 177.766 176.870 -0.061 0.000 1.172 49 L CA -0.378 54.406 54.840 -0.094 0.000 0.980 49 L CB -0.028 41.955 42.059 -0.128 0.000 1.299 49 L HN 0.255 nan 8.230 nan 0.000 0.535 50 D N -0.915 119.492 120.400 0.011 0.000 2.357 50 D HA -0.052 4.583 4.640 -0.008 0.000 0.242 50 D C 0.154 176.480 176.300 0.043 0.000 1.153 50 D CA -0.352 53.661 54.000 0.021 0.000 0.918 50 D CB 1.502 42.325 40.800 0.039 0.000 1.181 50 D HN -0.115 nan 8.370 nan 0.000 0.435 51 D N 0.421 120.848 120.400 0.044 0.000 2.133 51 D HA -0.222 4.414 4.640 -0.008 0.000 0.192 51 D C 1.858 178.227 176.300 0.116 0.000 1.001 51 D CA 1.684 55.730 54.000 0.075 0.000 0.844 51 D CB -0.515 40.325 40.800 0.067 0.000 0.944 51 D HN 0.474 nan 8.370 nan 0.000 0.447 52 S N -0.524 115.246 115.700 0.118 0.000 2.353 52 S HA -0.177 4.288 4.470 -0.008 0.000 0.222 52 S C 2.049 176.762 174.600 0.187 0.000 1.035 52 S CA 2.201 60.492 58.200 0.150 0.000 1.025 52 S CB -0.468 62.827 63.200 0.159 0.000 0.902 52 S HN 0.246 nan 8.310 nan 0.000 0.440 53 T N 3.079 117.757 114.554 0.207 0.000 2.674 53 T HA 0.007 4.353 4.350 -0.008 0.000 0.265 53 T C 1.801 176.745 174.700 0.407 0.000 1.039 53 T CA 1.596 63.879 62.100 0.305 0.000 1.150 53 T CB -0.488 68.559 68.868 0.298 0.000 0.864 53 T HN 0.333 nan 8.240 nan 0.000 0.427 54 L N 0.409 121.792 121.223 0.268 0.000 2.083 54 L HA -0.023 4.313 4.340 -0.008 0.000 0.209 54 L C 2.464 179.550 176.870 0.360 0.000 1.083 54 L CA 1.087 56.114 54.840 0.312 0.000 0.752 54 L CB -0.651 41.453 42.059 0.075 0.000 0.899 54 L HN 0.270 nan 8.230 nan 0.000 0.433 55 L N -0.790 120.569 121.223 0.226 0.000 2.217 55 L HA -0.136 4.200 4.340 -0.008 0.000 0.211 55 L C 2.805 179.704 176.870 0.047 0.000 1.107 55 L CA 0.847 55.763 54.840 0.126 0.000 0.783 55 L CB -0.408 41.750 42.059 0.165 0.000 0.919 55 L HN 0.206 nan 8.230 nan 0.000 0.442 56 R N -0.600 119.972 120.500 0.121 0.000 2.075 56 R HA -0.133 4.202 4.340 -0.008 0.000 0.232 56 R C 2.281 178.525 176.300 -0.095 0.000 1.126 56 R CA 1.498 57.601 56.100 0.006 0.000 0.963 56 R CB -0.316 29.982 30.300 -0.003 0.000 0.858 56 R HN 0.203 nan 8.270 nan 0.000 0.435 57 F N 0.781 120.732 119.950 0.002 0.000 2.146 57 F HA -0.114 4.408 4.527 -0.007 0.000 0.298 57 F C 2.244 177.891 175.800 -0.255 0.000 1.096 57 F CA 1.024 59.001 58.000 -0.040 0.000 1.275 57 F CB -0.377 38.726 39.000 0.172 0.000 1.008 57 F HN -0.066 nan 8.300 nan 0.000 0.480 58 L N -0.434 120.662 121.223 -0.213 0.000 2.012 58 L HA -0.233 4.102 4.340 -0.008 0.000 0.210 58 L C 2.638 179.011 176.870 -0.829 0.000 1.073 58 L CA 1.406 55.819 54.840 -0.712 0.000 0.748 58 L CB -0.520 40.933 42.059 -1.011 0.000 0.891 58 L HN 0.044 nan 8.230 nan 0.000 0.431 59 R N -0.313 119.825 120.500 -0.604 0.000 2.081 59 R HA -0.138 4.197 4.340 -0.008 0.000 0.235 59 R C 2.322 178.499 176.300 -0.205 0.000 1.131 59 R CA 1.326 57.228 56.100 -0.331 0.000 0.960 59 R CB -0.488 29.744 30.300 -0.112 0.000 0.856 59 R HN 0.355 nan 8.270 nan 0.000 0.436 60 A N 0.841 123.536 122.820 -0.208 0.000 2.070 60 A HA -0.098 4.218 4.320 -0.008 0.000 0.220 60 A C 1.507 179.000 177.584 -0.152 0.000 1.159 60 A CA 1.142 53.073 52.037 -0.177 0.000 0.656 60 A CB 0.026 18.890 19.000 -0.227 0.000 0.800 60 A HN 0.078 nan 8.150 nan 0.000 0.453 61 R N -0.793 119.600 120.500 -0.177 0.000 2.652 61 R HA 0.185 4.520 4.340 -0.008 0.000 0.372 61 R C -0.437 175.793 176.300 -0.118 0.000 1.104 61 R CA -0.073 55.943 56.100 -0.141 0.000 1.072 61 R CB -0.242 29.969 30.300 -0.148 0.000 1.367 61 R HN 0.583 nan 8.270 nan 0.000 0.577 62 K N 0.522 120.866 120.400 -0.093 0.000 3.012 62 K HA -0.228 4.087 4.320 -0.008 0.000 0.259 62 K C -0.680 176.012 176.600 0.154 0.000 0.989 62 K CA 0.805 57.118 56.287 0.043 0.000 0.728 62 K CB -1.615 30.910 32.500 0.041 0.000 1.260 62 K HN 0.224 nan 8.250 nan 0.000 0.480 63 F N -1.366 118.535 119.950 -0.082 0.000 3.034 63 F HA -0.256 4.266 4.527 -0.008 0.000 0.286 63 F C 0.668 176.399 175.800 -0.116 0.000 0.804 63 F CA 1.326 59.265 58.000 -0.102 0.000 1.161 63 F CB -0.962 38.001 39.000 -0.062 0.000 1.317 63 F HN 0.353 nan 8.300 nan 0.000 0.453 64 D N 1.693 122.066 120.400 -0.045 0.000 2.374 64 D HA 0.213 4.848 4.640 -0.008 0.000 0.240 64 D C 1.399 177.616 176.300 -0.137 0.000 1.229 64 D CA -0.068 53.901 54.000 -0.052 0.000 0.895 64 D CB 0.327 41.097 40.800 -0.050 0.000 1.046 64 D HN 0.308 nan 8.370 nan 0.000 0.498 65 I N 3.413 123.913 120.570 -0.115 0.000 2.087 65 I HA -0.386 3.779 4.170 -0.008 0.000 0.240 65 I C 2.057 178.083 176.117 -0.151 0.000 1.054 65 I CA 0.948 62.141 61.300 -0.178 0.000 1.311 65 I CB -0.295 37.677 38.000 -0.046 0.000 1.024 65 I HN 0.416 nan 8.210 nan 0.000 0.402 66 N N 1.051 119.715 118.700 -0.060 0.000 2.166 66 N HA -0.143 4.593 4.740 -0.008 0.000 0.186 66 N C 1.855 177.345 175.510 -0.033 0.000 1.019 66 N CA 1.655 54.693 53.050 -0.021 0.000 0.856 66 N CB -0.405 38.080 38.487 -0.003 0.000 0.993 66 N HN 0.427 nan 8.380 nan 0.000 0.426 67 A N 0.560 123.343 122.820 -0.063 0.000 1.930 67 A HA -0.019 4.296 4.320 -0.008 0.000 0.217 67 A C 2.493 180.037 177.584 -0.067 0.000 1.175 67 A CA 1.342 53.346 52.037 -0.054 0.000 0.627 67 A CB -0.454 18.508 19.000 -0.063 0.000 0.815 67 A HN 0.232 nan 8.150 nan 0.000 0.443 68 S N -0.437 115.154 115.700 -0.181 0.000 2.387 68 S HA -0.095 4.370 4.470 -0.008 0.000 0.226 68 S C 1.876 176.448 174.600 -0.046 0.000 1.026 68 S CA 1.280 59.317 58.200 -0.271 0.000 0.972 68 S CB -0.347 62.324 63.200 -0.881 0.000 0.814 68 S HN 0.333 nan 8.310 nan 0.000 0.477 69 V N 1.807 121.737 119.914 0.026 0.000 2.343 69 V HA -0.188 3.927 4.120 -0.008 0.000 0.247 69 V C 2.473 178.665 176.094 0.162 0.000 1.051 69 V CA 1.924 64.374 62.300 0.250 0.000 1.036 69 V CB -0.554 31.377 31.823 0.180 0.000 0.654 69 V HN 0.521 nan 8.190 nan 0.000 0.451 70 E N -0.369 119.889 120.200 0.097 0.000 2.077 70 E HA -0.275 4.070 4.350 -0.008 0.000 0.193 70 E C 2.250 178.911 176.600 0.102 0.000 0.989 70 E CA 1.754 58.205 56.400 0.085 0.000 0.800 70 E CB -0.145 29.584 29.700 0.049 0.000 0.746 70 E HN 0.577 nan 8.360 nan 0.000 0.452 71 M N -0.261 119.414 119.600 0.125 0.000 2.132 71 M HA -0.135 4.340 4.480 -0.008 0.000 0.263 71 M C 2.001 178.442 176.300 0.235 0.000 1.065 71 M CA 1.389 56.799 55.300 0.183 0.000 1.122 71 M CB -0.143 32.600 32.600 0.238 0.000 1.365 71 M HN 0.218 nan 8.290 nan 0.000 0.411 72 F N 0.228 120.146 119.950 -0.054 0.000 2.186 72 F HA -0.146 4.377 4.527 -0.008 0.000 0.299 72 F C 1.787 177.396 175.800 -0.320 0.000 1.090 72 F CA 1.404 59.119 58.000 -0.474 0.000 1.307 72 F CB -0.328 38.277 39.000 -0.659 0.000 1.019 72 F HN -0.094 nan 8.300 nan 0.000 0.489 73 V N 0.299 120.229 119.914 0.027 0.000 2.295 73 V HA -0.244 3.871 4.120 -0.008 0.000 0.246 73 V C 2.408 178.507 176.094 0.009 0.000 1.049 73 V CA 2.058 64.355 62.300 -0.005 0.000 1.024 73 V CB -0.573 31.318 31.823 0.113 0.000 0.648 73 V HN 0.244 nan 8.190 nan 0.000 0.447 74 E N -0.017 120.220 120.200 0.062 0.000 2.150 74 E HA -0.149 4.197 4.350 -0.008 0.000 0.193 74 E C 2.331 179.015 176.600 0.139 0.000 0.985 74 E CA 1.616 58.086 56.400 0.117 0.000 0.814 74 E CB -0.561 29.227 29.700 0.147 0.000 0.752 74 E HN 0.590 nan 8.360 nan 0.000 0.466 75 T N 1.680 116.290 114.554 0.093 0.000 2.708 75 T HA -0.122 4.223 4.350 -0.008 0.000 0.266 75 T C 1.579 176.232 174.700 -0.078 0.000 1.037 75 T CA 1.112 63.264 62.100 0.086 0.000 1.146 75 T CB -0.045 68.864 68.868 0.069 0.000 0.865 75 T HN 0.095 nan 8.240 nan 0.000 0.435 76 E N 1.062 121.110 120.200 -0.253 0.000 2.118 76 E HA -0.079 4.266 4.350 -0.008 0.000 0.195 76 E C 2.469 179.044 176.600 -0.042 0.000 0.992 76 E CA 0.764 57.047 56.400 -0.194 0.000 0.804 76 E CB -0.241 29.336 29.700 -0.205 0.000 0.741 76 E HN 0.329 nan 8.360 nan 0.000 0.458 77 R N -0.306 120.202 120.500 0.013 0.000 2.080 77 R HA -0.173 4.163 4.340 -0.008 0.000 0.236 77 R C 2.171 178.482 176.300 0.018 0.000 1.137 77 R CA 1.614 57.740 56.100 0.044 0.000 0.943 77 R CB -0.778 29.573 30.300 0.085 0.000 0.846 77 R HN 0.296 nan 8.270 nan 0.000 0.431 78 W N 1.845 123.023 121.300 -0.205 0.000 2.355 78 W HA -0.177 4.478 4.660 -0.009 0.000 0.309 78 W C 2.179 178.550 176.519 -0.247 0.000 1.206 78 W CA 1.447 58.596 57.345 -0.326 0.000 1.284 78 W CB -0.215 28.717 29.460 -0.880 0.000 1.145 78 W HN -0.022 nan 8.180 nan 0.000 0.502 79 R N -0.124 120.217 120.500 -0.264 0.000 2.103 79 R HA -0.238 4.097 4.340 -0.008 0.000 0.242 79 R C 2.060 178.156 176.300 -0.339 0.000 1.142 79 R CA 1.937 57.791 56.100 -0.410 0.000 0.960 79 R CB -0.680 29.536 30.300 -0.139 0.000 0.858 79 R HN 0.159 nan 8.270 nan 0.000 0.439 80 E N 0.884 120.964 120.200 -0.201 0.000 2.031 80 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 80 E C 1.794 178.293 176.600 -0.167 0.000 0.994 80 E CA 1.460 57.777 56.400 -0.139 0.000 0.800 80 E CB 0.009 29.668 29.700 -0.069 0.000 0.752 80 E HN 0.143 nan 8.360 nan 0.000 0.447 81 E N -0.611 119.484 120.200 -0.175 0.000 2.150 81 E HA -0.167 4.178 4.350 -0.008 0.000 0.193 81 E C 1.945 178.414 176.600 -0.218 0.000 0.985 81 E CA 0.798 57.108 56.400 -0.150 0.000 0.814 81 E CB -0.487 29.166 29.700 -0.078 0.000 0.752 81 E HN 0.411 nan 8.360 nan 0.000 0.466 82 Y N 0.504 120.462 120.300 -0.570 0.000 2.439 82 Y HA 0.036 4.581 4.550 -0.009 0.000 0.292 82 Y C 1.407 177.061 175.900 -0.410 0.000 1.130 82 Y CA 1.456 59.179 58.100 -0.627 0.000 1.254 82 Y CB 0.248 37.877 38.460 -1.385 0.000 1.000 82 Y HN 0.181 nan 8.280 nan 0.000 0.554 83 G N -0.845 107.778 108.800 -0.295 0.000 2.132 83 G HA2 -0.296 3.660 3.960 -0.008 0.000 0.234 83 G HA3 -0.296 3.660 3.960 -0.008 0.000 0.234 83 G C 1.175 176.001 174.900 -0.122 0.000 0.989 83 G CA 0.341 45.319 45.100 -0.202 0.000 0.676 83 G HN 0.761 nan 8.290 nan 0.000 0.522 84 A N 0.250 122.987 122.820 -0.139 0.000 2.019 84 A HA 0.003 4.318 4.320 -0.008 0.000 0.219 84 A C 2.124 179.715 177.584 0.012 0.000 1.164 84 A CA 1.983 54.003 52.037 -0.027 0.000 0.644 84 A CB -0.320 18.600 19.000 -0.134 0.000 0.805 84 A HN 0.473 nan 8.150 nan 0.000 0.449 85 N N -0.188 118.493 118.700 -0.032 0.000 2.459 85 N HA -0.077 4.658 4.740 -0.008 0.000 0.181 85 N C 1.066 176.586 175.510 0.016 0.000 1.046 85 N CA 1.697 54.747 53.050 0.001 0.000 0.904 85 N CB -0.122 38.355 38.487 -0.017 0.000 0.964 85 N HN 0.685 nan 8.380 nan 0.000 0.444 86 T N -3.092 111.467 114.554 0.008 0.000 3.288 86 T HA 0.312 4.658 4.350 -0.008 0.000 0.293 86 T C 1.381 176.105 174.700 0.041 0.000 1.008 86 T CA -0.403 61.709 62.100 0.021 0.000 0.929 86 T CB -0.330 68.539 68.868 0.000 0.000 1.152 86 T HN -0.010 nan 8.240 nan 0.000 0.517 87 I N 0.905 121.510 120.570 0.058 0.000 2.226 87 I HA -0.027 4.139 4.170 -0.008 0.000 0.245 87 I C 1.981 178.179 176.117 0.135 0.000 1.100 87 I CA 1.375 62.726 61.300 0.085 0.000 1.374 87 I CB 0.027 38.095 38.000 0.112 0.000 1.057 87 I HN 0.312 nan 8.210 nan 0.000 0.413 88 I N 0.451 121.108 120.570 0.145 0.000 2.202 88 I HA -0.269 3.896 4.170 -0.008 0.000 0.242 88 I C 2.320 178.563 176.117 0.210 0.000 1.091 88 I CA 1.357 62.783 61.300 0.209 0.000 1.368 88 I CB -0.518 37.606 38.000 0.207 0.000 1.058 88 I HN 0.223 nan 8.210 nan 0.000 0.410 89 E N 1.044 121.321 120.200 0.128 0.000 2.058 89 E HA -0.235 4.110 4.350 -0.008 0.000 0.194 89 E C 1.769 178.401 176.600 0.054 0.000 0.997 89 E CA 1.525 57.972 56.400 0.079 0.000 0.801 89 E CB -0.115 29.615 29.700 0.051 0.000 0.746 89 E HN 0.446 nan 8.360 nan 0.000 0.450 90 D N 0.045 120.482 120.400 0.062 0.000 2.144 90 D HA -0.183 4.452 4.640 -0.008 0.000 0.199 90 D C 1.803 178.136 176.300 0.054 0.000 0.984 90 D CA 0.959 54.983 54.000 0.040 0.000 0.834 90 D CB -0.357 40.462 40.800 0.032 0.000 0.955 90 D HN 0.248 nan 8.370 nan 0.000 0.465 91 Y N 1.911 122.216 120.300 0.009 0.000 2.145 91 Y HA -0.141 4.405 4.550 -0.008 0.000 0.286 91 Y C 2.013 177.917 175.900 0.006 0.000 1.145 91 Y CA 1.580 59.685 58.100 0.008 0.000 1.148 91 Y CB -0.329 38.139 38.460 0.014 0.000 0.981 91 Y HN -0.073 nan 8.280 nan 0.000 0.507 92 E N 0.237 120.235 120.200 -0.337 0.000 2.118 92 E HA -0.237 4.108 4.350 -0.008 0.000 0.195 92 E C 1.674 178.106 176.600 -0.280 0.000 0.992 92 E CA 1.493 57.650 56.400 -0.404 0.000 0.804 92 E CB -0.326 29.307 29.700 -0.113 0.000 0.741 92 E HN 0.691 nan 8.360 nan 0.000 0.458 93 N N 0.280 118.884 118.700 -0.159 0.000 2.515 93 N HA -0.015 4.721 4.740 -0.008 0.000 0.185 93 N C 0.705 176.149 175.510 -0.111 0.000 1.109 93 N CA 0.086 53.073 53.050 -0.105 0.000 0.903 93 N CB 0.261 38.715 38.487 -0.055 0.000 0.969 93 N HN 0.067 nan 8.380 nan 0.000 0.450 94 N N 0.196 118.801 118.700 -0.157 0.000 2.194 94 N HA 0.038 4.773 4.740 -0.008 0.000 0.231 94 N C 0.746 176.158 175.510 -0.164 0.000 1.247 94 N CA -0.016 52.968 53.050 -0.109 0.000 0.884 94 N CB 0.711 39.176 38.487 -0.037 0.000 1.146 94 N HN 0.160 nan 8.380 nan 0.000 0.516 95 K N 1.967 122.159 120.400 -0.346 0.000 2.032 95 K HA -0.259 4.056 4.320 -0.008 0.000 0.218 95 K C 1.675 178.205 176.600 -0.115 0.000 1.054 95 K CA 1.831 57.869 56.287 -0.415 0.000 0.941 95 K CB 0.067 32.300 32.500 -0.444 0.000 0.720 95 K HN 0.204 nan 8.250 nan 0.000 0.449 96 E N -0.414 119.739 120.200 -0.079 0.000 2.048 96 E HA -0.290 4.056 4.350 -0.008 0.000 0.202 96 E C 1.804 178.417 176.600 0.021 0.000 1.021 96 E CA 1.690 58.081 56.400 -0.016 0.000 0.825 96 E CB -0.260 29.429 29.700 -0.019 0.000 0.756 96 E HN 0.466 nan 8.360 nan 0.000 0.454 97 A N 0.767 123.596 122.820 0.014 0.000 1.858 97 A HA -0.223 4.093 4.320 -0.008 0.000 0.216 97 A C 2.001 179.626 177.584 0.067 0.000 1.190 97 A CA 1.779 53.838 52.037 0.037 0.000 0.617 97 A CB -0.623 18.391 19.000 0.025 0.000 0.827 97 A HN 0.390 nan 8.150 nan 0.000 0.443 98 E N -0.288 119.964 120.200 0.087 0.000 2.110 98 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 98 E C 1.509 178.210 176.600 0.169 0.000 0.988 98 E CA 1.152 57.639 56.400 0.146 0.000 0.804 98 E CB -0.209 29.635 29.700 0.240 0.000 0.745 98 E HN 0.516 nan 8.360 nan 0.000 0.458 99 D N 0.709 121.218 120.400 0.181 0.000 2.117 99 D HA -0.133 4.502 4.640 -0.008 0.000 0.197 99 D C 1.701 178.098 176.300 0.161 0.000 0.987 99 D CA 1.032 55.142 54.000 0.183 0.000 0.829 99 D CB -0.075 40.824 40.800 0.165 0.000 0.961 99 D HN 0.065 nan 8.370 nan 0.000 0.460 100 K N 0.333 120.810 120.400 0.127 0.000 2.063 100 K HA -0.139 4.176 4.320 -0.008 0.000 0.208 100 K C 1.860 178.523 176.600 0.104 0.000 1.048 100 K CA 0.986 57.340 56.287 0.112 0.000 0.928 100 K CB 0.103 32.654 32.500 0.085 0.000 0.713 100 K HN 0.100 nan 8.250 nan 0.000 0.442 101 E N 0.238 120.499 120.200 0.101 0.000 2.158 101 E HA -0.123 4.223 4.350 -0.008 0.000 0.191 101 E C 1.950 178.619 176.600 0.115 0.000 0.982 101 E CA 0.722 57.177 56.400 0.091 0.000 0.823 101 E CB -0.065 29.681 29.700 0.077 0.000 0.766 101 E HN 0.091 nan 8.360 nan 0.000 0.468 102 R N 1.214 121.801 120.500 0.145 0.000 2.092 102 R HA -0.038 4.297 4.340 -0.008 0.000 0.231 102 R C 2.122 178.590 176.300 0.281 0.000 1.119 102 R CA 0.738 56.950 56.100 0.188 0.000 0.970 102 R CB -0.575 29.823 30.300 0.163 0.000 0.864 102 R HN 0.072 nan 8.270 nan 0.000 0.440 103 I N 1.084 121.822 120.570 0.280 0.000 2.264 103 I HA -0.292 3.873 4.170 -0.008 0.000 0.248 103 I C 1.782 178.035 176.117 0.226 0.000 1.111 103 I CA 1.640 63.129 61.300 0.315 0.000 1.382 103 I CB -0.807 37.259 38.000 0.109 0.000 1.060 103 I HN 0.257 nan 8.210 nan 0.000 0.418 104 K N -0.027 120.448 120.400 0.124 0.000 2.103 104 K HA -0.146 4.169 4.320 -0.008 0.000 0.204 104 K C 2.037 178.657 176.600 0.034 0.000 1.052 104 K CA 0.837 57.158 56.287 0.057 0.000 0.945 104 K CB -0.204 32.322 32.500 0.044 0.000 0.722 104 K HN 0.125 nan 8.250 nan 0.000 0.443 105 L N 1.109 122.378 121.223 0.077 0.000 2.109 105 L HA -0.002 4.334 4.340 -0.008 0.000 0.207 105 L C 2.189 179.092 176.870 0.054 0.000 1.086 105 L CA 1.374 56.258 54.840 0.075 0.000 0.760 105 L CB -0.561 41.563 42.059 0.108 0.000 0.910 105 L HN 0.084 nan 8.230 nan 0.000 0.437 106 A N -0.334 122.535 122.820 0.082 0.000 1.908 106 A HA -0.306 4.010 4.320 -0.008 0.000 0.218 106 A C 2.450 179.819 177.584 -0.358 0.000 1.181 106 A CA 2.127 54.166 52.037 0.003 0.000 0.627 106 A CB -0.677 18.412 19.000 0.148 0.000 0.818 106 A HN 0.498 nan 8.150 nan 0.000 0.445 107 K N -1.173 118.870 120.400 -0.595 0.000 2.147 107 K HA -0.084 4.232 4.320 -0.008 0.000 0.205 107 K C 1.998 178.230 176.600 -0.613 0.000 1.049 107 K CA 1.656 57.257 56.287 -1.144 0.000 0.936 107 K CB -0.189 31.880 32.500 -0.719 0.000 0.722 107 K HN 0.568 nan 8.250 nan 0.000 0.446 108 M N -0.603 118.832 119.600 -0.275 0.000 2.357 108 M HA -0.044 4.432 4.480 -0.008 0.000 0.266 108 M C -0.313 175.992 176.300 0.008 0.000 1.095 108 M CA 0.708 55.938 55.300 -0.117 0.000 1.156 108 M CB 0.537 33.109 32.600 -0.047 0.000 1.365 108 M HN 0.060 nan 8.290 nan 0.000 0.447 109 Y N 1.660 121.888 120.300 -0.120 0.000 2.705 109 Y HA 0.509 5.059 4.550 -0.001 0.000 0.355 109 Y C -2.871 173.031 175.900 0.005 0.000 1.039 109 Y CA -3.884 54.191 58.100 -0.043 0.000 1.233 109 Y CB 0.135 38.586 38.460 -0.015 0.000 1.103 109 Y HN -0.010 nan 8.280 nan 0.000 0.624 110 P HA 0.125 nan 4.420 nan 0.000 0.263 110 P C -1.097 176.255 177.300 0.087 0.000 1.195 110 P CA 0.714 63.909 63.100 0.159 0.000 0.762 110 P CB 0.405 32.275 31.700 0.282 0.000 0.799 111 Q N 3.106 122.981 119.800 0.125 0.000 2.350 111 Q HA 0.447 4.783 4.340 -0.008 0.000 0.255 111 Q C -1.207 174.963 176.000 0.285 0.000 0.951 111 Q CA -0.679 55.101 55.803 -0.038 0.000 0.751 111 Q CB 1.457 30.145 28.738 -0.084 0.000 1.296 111 Q HN 0.500 nan 8.270 nan 0.000 0.453 112 Y N -0.817 119.468 120.300 -0.025 0.000 2.592 112 Y HA 0.582 5.125 4.550 -0.011 0.000 0.334 112 Y C -1.848 174.218 175.900 0.277 0.000 1.136 112 Y CA -1.388 56.869 58.100 0.262 0.000 1.042 112 Y CB 0.783 39.414 38.460 0.284 0.000 1.325 112 Y HN 0.332 nan 8.280 nan 0.000 0.457 113 Y N 1.142 121.811 120.300 0.616 0.000 2.334 113 Y HA 0.523 5.069 4.550 -0.006 0.000 0.328 113 Y C -0.319 176.039 175.900 0.764 0.000 1.130 113 Y CA -0.237 58.245 58.100 0.636 0.000 1.163 113 Y CB 1.370 40.198 38.460 0.613 0.000 1.207 113 Y HN 0.823 nan 8.280 nan 0.000 0.471 114 H N 3.708 123.224 119.070 0.744 0.000 2.974 114 H HA 0.318 4.870 4.556 -0.007 0.000 0.285 114 H C -0.471 175.112 175.328 0.425 0.000 1.227 114 H CA -0.406 55.948 56.048 0.511 0.000 1.569 114 H CB -0.439 29.706 29.762 0.639 0.000 1.648 114 H HN 0.754 nan 8.280 nan 0.000 0.521 115 H N 0.022 119.181 119.070 0.148 0.000 1.452 115 H HA -0.201 4.350 4.556 -0.008 0.000 0.090 115 H C -0.307 175.147 175.328 0.209 0.000 1.372 115 H CA 1.231 57.292 56.048 0.021 0.000 1.901 115 H CB -1.427 28.291 29.762 -0.073 0.000 2.257 115 H HN 0.485 nan 8.280 nan 0.000 0.961 116 V N -0.705 119.395 119.914 0.310 0.000 3.167 116 V HA 0.601 4.716 4.120 -0.008 0.000 0.310 116 V C -0.036 176.176 176.094 0.197 0.000 1.207 116 V CA -0.199 62.252 62.300 0.251 0.000 1.059 116 V CB 2.290 34.208 31.823 0.158 0.000 1.079 116 V HN 0.940 nan 8.190 nan 0.000 0.446 117 D N -0.057 120.446 120.400 0.172 0.000 2.506 117 D HA 0.318 4.954 4.640 -0.008 0.000 0.272 117 D C 0.704 177.070 176.300 0.110 0.000 1.214 117 D CA -0.552 53.529 54.000 0.136 0.000 1.067 117 D CB 0.884 41.767 40.800 0.138 0.000 1.117 117 D HN 0.585 nan 8.370 nan 0.000 0.578 118 K N -0.972 119.484 120.400 0.094 0.000 2.281 118 K HA -0.102 4.214 4.320 -0.008 0.000 0.203 118 K C 0.525 177.192 176.600 0.112 0.000 1.046 118 K CA 1.229 57.566 56.287 0.084 0.000 0.938 118 K CB -0.034 32.507 32.500 0.068 0.000 0.737 118 K HN 0.395 nan 8.250 nan 0.000 0.458 119 D N -0.782 119.702 120.400 0.140 0.000 2.339 119 D HA 0.045 4.680 4.640 -0.008 0.000 0.217 119 D C 1.000 177.415 176.300 0.191 0.000 1.050 119 D CA 0.659 54.783 54.000 0.206 0.000 0.856 119 D CB 0.897 41.822 40.800 0.208 0.000 0.922 119 D HN 0.384 nan 8.370 nan 0.000 0.518 120 G N 1.676 110.541 108.800 0.108 0.000 2.176 120 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.253 120 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.253 120 G C 0.355 175.305 174.900 0.084 0.000 0.979 120 G CA -0.394 44.724 45.100 0.031 0.000 0.641 120 G HN 0.278 nan 8.290 nan 0.000 0.530 121 R N 0.824 121.418 120.500 0.156 0.000 2.491 121 R HA 0.361 4.696 4.340 -0.008 0.000 0.283 121 R C -2.464 174.007 176.300 0.285 0.000 1.072 121 R CA -1.532 54.698 56.100 0.217 0.000 1.048 121 R CB 0.324 30.762 30.300 0.231 0.000 0.983 121 R HN 0.099 nan 8.270 nan 0.000 0.450 122 P HA -0.093 nan 4.420 nan 0.000 0.264 122 P C -0.875 176.744 177.300 0.531 0.000 1.193 122 P CA 0.010 63.433 63.100 0.537 0.000 0.763 122 P CB 0.433 32.419 31.700 0.477 0.000 0.810 123 L N 6.503 128.044 121.223 0.531 0.000 2.261 123 L HA 0.387 4.722 4.340 -0.008 0.000 0.289 123 L C -1.203 175.801 176.870 0.223 0.000 1.059 123 L CA -0.624 54.390 54.840 0.290 0.000 0.816 123 L CB -0.427 41.808 42.059 0.294 0.000 1.191 123 L HN 0.250 nan 8.230 nan 0.000 0.431 124 Y N 5.475 125.581 120.300 -0.323 0.000 2.352 124 Y HA 0.650 5.196 4.550 -0.007 0.000 0.339 124 Y C -1.415 173.993 175.900 -0.819 0.000 0.992 124 Y CA -0.964 56.753 58.100 -0.638 0.000 1.100 124 Y CB 1.121 39.117 38.460 -0.774 0.000 1.192 124 Y HN 0.516 nan 8.280 nan 0.000 0.458 125 F N 3.618 122.813 119.950 -1.257 0.000 2.532 125 F HA 0.552 5.073 4.527 -0.010 0.000 0.321 125 F C -0.387 174.632 175.800 -1.302 0.000 1.089 125 F CA -0.817 56.466 58.000 -1.195 0.000 0.926 125 F CB 2.025 40.275 39.000 -1.250 0.000 1.168 125 F HN 0.382 nan 8.300 nan 0.000 0.459 126 E N 1.695 121.559 120.200 -0.559 0.000 2.292 126 E HA 0.355 4.700 4.350 -0.008 0.000 0.272 126 E C -1.470 175.118 176.600 -0.018 0.000 0.881 126 E CA -0.922 55.321 56.400 -0.262 0.000 0.754 126 E CB 2.793 32.426 29.700 -0.112 0.000 1.201 126 E HN 0.596 nan 8.360 nan 0.000 0.425 127 E N 2.610 122.890 120.200 0.133 0.000 2.191 127 E HA 0.210 4.555 4.350 -0.008 0.000 0.263 127 E C -0.156 176.539 176.600 0.158 0.000 0.881 127 E CA -0.406 56.075 56.400 0.136 0.000 0.757 127 E CB 1.542 31.338 29.700 0.160 0.000 1.147 127 E HN 0.200 nan 8.360 nan 0.000 0.414 128 L N 1.776 123.037 121.223 0.063 0.000 2.556 128 L HA 0.178 4.513 4.340 -0.008 0.000 0.226 128 L C 2.095 178.945 176.870 -0.034 0.000 1.089 128 L CA 0.756 55.590 54.840 -0.011 0.000 0.864 128 L CB -0.241 41.793 42.059 -0.043 0.000 1.067 128 L HN 0.783 nan 8.230 nan 0.000 0.477 129 G N -0.370 108.416 108.800 -0.023 0.000 2.498 129 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.219 129 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.219 129 G C 1.441 176.318 174.900 -0.037 0.000 1.119 129 G CA 0.747 45.824 45.100 -0.038 0.000 0.766 129 G HN 0.480 nan 8.290 nan 0.000 0.552 130 G N -0.183 108.598 108.800 -0.031 0.000 3.042 130 G HA2 0.306 4.261 3.960 -0.008 0.000 0.212 130 G HA3 0.306 4.261 3.960 -0.008 0.000 0.212 130 G C 0.473 175.348 174.900 -0.043 0.000 1.166 130 G CA -0.506 44.569 45.100 -0.041 0.000 0.767 130 G HN 0.379 nan 8.290 nan 0.000 0.546 131 I N 1.822 122.364 120.570 -0.047 0.000 2.471 131 I HA 0.097 4.262 4.170 -0.008 0.000 0.286 131 I C -0.350 175.747 176.117 -0.033 0.000 1.079 131 I CA -0.373 60.894 61.300 -0.056 0.000 1.398 131 I CB 0.983 38.913 38.000 -0.117 0.000 1.403 131 I HN 0.001 nan 8.210 nan 0.000 0.530 132 N N 7.746 126.437 118.700 -0.016 0.000 2.518 132 N HA 0.237 4.973 4.740 -0.008 0.000 0.254 132 N C 0.736 176.265 175.510 0.033 0.000 0.979 132 N CA -0.401 52.647 53.050 -0.002 0.000 0.930 132 N CB 1.365 39.848 38.487 -0.007 0.000 1.152 132 N HN 0.612 nan 8.380 nan 0.000 0.505 133 L N 2.780 124.033 121.223 0.050 0.000 2.021 133 L HA -0.258 4.078 4.340 -0.008 0.000 0.215 133 L C 2.469 179.454 176.870 0.192 0.000 1.074 133 L CA 1.576 56.507 54.840 0.151 0.000 0.760 133 L CB -0.321 41.791 42.059 0.089 0.000 0.889 133 L HN 0.585 nan 8.230 nan 0.000 0.433 134 K N 0.689 121.120 120.400 0.053 0.000 2.044 134 K HA -0.229 4.086 4.320 -0.008 0.000 0.210 134 K C 2.137 178.795 176.600 0.096 0.000 1.049 134 K CA 1.748 58.061 56.287 0.044 0.000 0.927 134 K CB 0.012 32.508 32.500 -0.006 0.000 0.713 134 K HN 0.251 nan 8.250 nan 0.000 0.443 135 K N 0.172 120.612 120.400 0.065 0.000 2.148 135 K HA -0.136 4.179 4.320 -0.008 0.000 0.204 135 K C 2.178 178.818 176.600 0.066 0.000 1.050 135 K CA 1.542 57.860 56.287 0.052 0.000 0.942 135 K CB -0.129 32.384 32.500 0.021 0.000 0.724 135 K HN 0.267 nan 8.250 nan 0.000 0.446 136 M N -0.082 119.570 119.600 0.087 0.000 2.132 136 M HA -0.157 4.318 4.480 -0.008 0.000 0.263 136 M C 1.331 177.639 176.300 0.013 0.000 1.065 136 M CA 1.638 56.962 55.300 0.040 0.000 1.122 136 M CB -0.013 32.594 32.600 0.013 0.000 1.365 136 M HN 0.088 nan 8.290 nan 0.000 0.411 137 Y N 0.313 120.611 120.300 -0.004 0.000 2.639 137 Y HA -0.086 4.458 4.550 -0.010 0.000 0.297 137 Y C 1.941 177.849 175.900 0.014 0.000 1.151 137 Y CA 0.924 59.028 58.100 0.007 0.000 1.335 137 Y CB -0.089 38.380 38.460 0.015 0.000 0.994 137 Y HN 0.234 nan 8.280 nan 0.000 0.548 138 K N -0.008 120.465 120.400 0.122 0.000 2.314 138 K HA 0.069 4.385 4.320 -0.008 0.000 0.198 138 K C 1.467 178.093 176.600 0.043 0.000 1.045 138 K CA 1.052 57.385 56.287 0.077 0.000 0.988 138 K CB 0.190 32.727 32.500 0.062 0.000 0.783 138 K HN 0.463 nan 8.250 nan 0.000 0.484 139 I N -3.664 116.921 120.570 0.025 0.000 4.181 139 I HA 0.190 4.355 4.170 -0.008 0.000 0.331 139 I C 0.612 176.731 176.117 0.003 0.000 1.312 139 I CA -0.145 61.166 61.300 0.017 0.000 1.146 139 I CB 1.085 39.096 38.000 0.019 0.000 1.074 139 I HN -0.197 nan 8.210 nan 0.000 0.402 140 T N 0.438 114.971 114.554 -0.035 0.000 2.645 140 T HA 0.577 4.923 4.350 -0.008 0.000 0.300 140 T C -0.961 173.660 174.700 -0.132 0.000 1.210 140 T CA 0.247 62.312 62.100 -0.057 0.000 1.034 140 T CB 1.741 70.579 68.868 -0.051 0.000 1.537 140 T HN 0.409 nan 8.240 nan 0.000 0.492 141 T N -1.082 113.398 114.554 -0.124 0.000 2.883 141 T HA 0.529 4.874 4.350 -0.008 0.000 0.301 141 T C 0.660 175.281 174.700 -0.132 0.000 1.158 141 T CA -0.657 61.351 62.100 -0.153 0.000 1.007 141 T CB 1.768 70.620 68.868 -0.027 0.000 1.186 141 T HN 0.611 nan 8.240 nan 0.000 0.499 142 E N 0.366 120.489 120.200 -0.129 0.000 2.118 142 E HA -0.183 4.162 4.350 -0.008 0.000 0.195 142 E C 1.636 178.351 176.600 0.191 0.000 0.992 142 E CA 1.106 57.512 56.400 0.010 0.000 0.804 142 E CB -0.100 29.699 29.700 0.165 0.000 0.741 142 E HN 0.537 nan 8.360 nan 0.000 0.458 143 K N 0.933 121.419 120.400 0.144 0.000 2.020 143 K HA -0.248 4.067 4.320 -0.008 0.000 0.212 143 K C 2.154 178.859 176.600 0.174 0.000 1.050 143 K CA 1.620 58.009 56.287 0.169 0.000 0.929 143 K CB -0.177 32.392 32.500 0.115 0.000 0.714 143 K HN -0.073 nan 8.250 nan 0.000 0.443 144 Q N 0.032 119.899 119.800 0.112 0.000 2.119 144 Q HA -0.024 4.311 4.340 -0.008 0.000 0.201 144 Q C 1.844 177.927 176.000 0.140 0.000 0.972 144 Q CA 1.797 57.662 55.803 0.104 0.000 0.847 144 Q CB -0.041 28.733 28.738 0.059 0.000 0.903 144 Q HN 0.359 nan 8.270 nan 0.000 0.433 145 M N -0.706 118.984 119.600 0.149 0.000 2.213 145 M HA -0.127 4.349 4.480 -0.008 0.000 0.263 145 M C 1.871 178.353 176.300 0.304 0.000 1.062 145 M CA 1.083 56.508 55.300 0.207 0.000 1.105 145 M CB -0.199 32.492 32.600 0.152 0.000 1.385 145 M HN 0.226 nan 8.290 nan 0.000 0.417 146 L N -0.660 120.773 121.223 0.350 0.000 2.093 146 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 146 L C 2.665 179.732 176.870 0.328 0.000 1.085 146 L CA 1.133 56.166 54.840 0.322 0.000 0.755 146 L CB -0.555 41.692 42.059 0.314 0.000 0.904 146 L HN 0.290 nan 8.230 nan 0.000 0.435 147 R N 0.208 120.910 120.500 0.337 0.000 2.092 147 R HA -0.126 4.209 4.340 -0.008 0.000 0.231 147 R C 2.088 178.516 176.300 0.214 0.000 1.119 147 R CA 1.236 57.543 56.100 0.346 0.000 0.970 147 R CB 0.012 30.435 30.300 0.205 0.000 0.864 147 R HN 0.329 nan 8.270 nan 0.000 0.440 148 N N 0.834 119.622 118.700 0.147 0.000 2.120 148 N HA -0.190 4.545 4.740 -0.008 0.000 0.188 148 N C 1.605 177.135 175.510 0.033 0.000 1.024 148 N CA 1.117 54.205 53.050 0.064 0.000 0.852 148 N CB -0.333 38.190 38.487 0.061 0.000 1.003 148 N HN 0.183 nan 8.380 nan 0.000 0.424 149 L N 0.696 121.961 121.223 0.070 0.000 1.994 149 L HA -0.096 4.239 4.340 -0.008 0.000 0.208 149 L C 1.955 178.805 176.870 -0.033 0.000 1.071 149 L CA 1.371 56.186 54.840 -0.041 0.000 0.745 149 L CB -0.612 41.474 42.059 0.046 0.000 0.892 149 L HN -0.082 nan 8.230 nan 0.000 0.431 150 V N 0.089 120.120 119.914 0.196 0.000 2.287 150 V HA -0.341 3.774 4.120 -0.008 0.000 0.248 150 V C 2.679 178.905 176.094 0.220 0.000 1.053 150 V CA 2.251 64.744 62.300 0.322 0.000 1.027 150 V CB -0.787 31.315 31.823 0.465 0.000 0.646 150 V HN 0.570 nan 8.190 nan 0.000 0.447 151 K N 0.228 120.715 120.400 0.145 0.000 2.032 151 K HA -0.287 4.028 4.320 -0.008 0.000 0.209 151 K C 2.198 178.806 176.600 0.014 0.000 1.048 151 K CA 2.077 58.408 56.287 0.072 0.000 0.927 151 K CB -0.214 32.276 32.500 -0.017 0.000 0.712 151 K HN 0.396 nan 8.250 nan 0.000 0.441 152 E N 0.043 120.200 120.200 -0.072 0.000 2.118 152 E HA -0.210 4.136 4.350 -0.008 0.000 0.195 152 E C 1.686 178.222 176.600 -0.107 0.000 0.992 152 E CA 1.564 57.889 56.400 -0.125 0.000 0.804 152 E CB -0.437 29.132 29.700 -0.219 0.000 0.741 152 E HN 0.427 nan 8.360 nan 0.000 0.458 153 Y N 1.056 121.267 120.300 -0.148 0.000 2.165 153 Y HA -0.157 4.388 4.550 -0.008 0.000 0.286 153 Y C 2.289 178.208 175.900 0.031 0.000 1.155 153 Y CA 1.737 59.698 58.100 -0.232 0.000 1.164 153 Y CB -0.190 37.806 38.460 -0.775 0.000 0.978 153 Y HN 0.117 nan 8.280 nan 0.000 0.513 154 E N -0.112 120.229 120.200 0.236 0.000 2.106 154 E HA -0.133 4.213 4.350 -0.008 0.000 0.192 154 E C 2.362 179.047 176.600 0.141 0.000 0.984 154 E CA 0.883 57.412 56.400 0.215 0.000 0.806 154 E CB -0.557 29.257 29.700 0.191 0.000 0.750 154 E HN 0.468 nan 8.360 nan 0.000 0.458 155 L N -0.127 121.169 121.223 0.121 0.000 2.141 155 L HA -0.112 4.223 4.340 -0.008 0.000 0.209 155 L C 2.420 179.314 176.870 0.040 0.000 1.094 155 L CA 0.726 55.650 54.840 0.139 0.000 0.763 155 L CB -0.430 41.658 42.059 0.048 0.000 0.908 155 L HN 0.036 nan 8.230 nan 0.000 0.437 156 F N 1.159 121.030 119.950 -0.132 0.000 2.069 156 F HA -0.272 4.250 4.527 -0.007 0.000 0.298 156 F C 2.477 178.210 175.800 -0.110 0.000 1.113 156 F CA 1.643 59.525 58.000 -0.198 0.000 1.214 156 F CB -0.235 38.691 39.000 -0.123 0.000 0.978 156 F HN -0.013 nan 8.300 nan 0.000 0.474 157 A N -0.898 122.010 122.820 0.147 0.000 1.969 157 A HA -0.109 4.206 4.320 -0.008 0.000 0.218 157 A C 2.128 179.647 177.584 -0.108 0.000 1.169 157 A CA 2.071 54.143 52.037 0.058 0.000 0.635 157 A CB -1.287 17.845 19.000 0.220 0.000 0.810 157 A HN 0.470 nan 8.150 nan 0.000 0.445 158 T N -1.804 112.647 114.554 -0.171 0.000 2.851 158 T HA -0.008 4.338 4.350 -0.008 0.000 0.262 158 T C 1.497 175.834 174.700 -0.604 0.000 1.043 158 T CA 1.710 63.557 62.100 -0.421 0.000 1.140 158 T CB -0.274 68.215 68.868 -0.631 0.000 0.872 158 T HN 0.601 nan 8.240 nan 0.000 0.446 159 Y N 0.212 120.414 120.300 -0.164 0.000 2.609 159 Y HA 0.375 4.920 4.550 -0.008 0.000 0.281 159 Y C 2.512 178.272 175.900 -0.233 0.000 1.132 159 Y CA -0.415 57.586 58.100 -0.166 0.000 1.264 159 Y CB -0.008 38.369 38.460 -0.138 0.000 1.325 159 Y HN -0.096 nan 8.280 nan 0.000 0.514 160 R N -0.097 120.222 120.500 -0.302 0.000 2.075 160 R HA -0.072 4.263 4.340 -0.008 0.000 0.232 160 R C 2.024 178.075 176.300 -0.415 0.000 1.126 160 R CA 1.480 57.303 56.100 -0.462 0.000 0.963 160 R CB -0.738 28.950 30.300 -1.020 0.000 0.858 160 R HN 0.142 nan 8.270 nan 0.000 0.435 161 V N 1.627 121.184 119.914 -0.596 0.000 2.261 161 V HA -0.156 3.959 4.120 -0.008 0.000 0.246 161 V C -0.919 174.857 176.094 -0.530 0.000 1.047 161 V CA 1.860 63.859 62.300 -0.502 0.000 1.015 161 V CB -1.056 30.529 31.823 -0.397 0.000 0.642 161 V HN 0.206 nan 8.190 nan 0.000 0.446 162 P HA -0.168 nan 4.420 nan 0.000 0.215 162 P C 1.717 178.769 177.300 -0.413 0.000 1.157 162 P CA 2.173 64.645 63.100 -1.047 0.000 0.868 162 P CB -0.177 31.099 31.700 -0.707 0.000 0.788 163 A N -1.064 121.652 122.820 -0.172 0.000 1.877 163 A HA -0.223 4.092 4.320 -0.008 0.000 0.216 163 A C 2.385 179.906 177.584 -0.104 0.000 1.186 163 A CA 1.884 53.918 52.037 -0.006 0.000 0.620 163 A CB -1.748 17.341 19.000 0.148 0.000 0.822 163 A HN 0.224 nan 8.150 nan 0.000 0.443 164 C N -0.530 118.708 119.300 -0.103 0.000 2.435 164 C HA -0.012 4.443 4.460 -0.008 0.000 0.279 164 C C 3.219 178.073 174.990 -0.226 0.000 1.321 164 C CA 1.175 60.105 59.018 -0.147 0.000 1.752 164 C CB -1.217 26.495 27.740 -0.046 0.000 1.959 164 C HN 0.613 nan 8.230 nan 0.000 0.500 165 S N 0.415 116.001 115.700 -0.191 0.000 2.387 165 S HA -0.090 4.376 4.470 -0.008 0.000 0.226 165 S C 1.981 176.519 174.600 -0.104 0.000 1.026 165 S CA 0.946 59.071 58.200 -0.125 0.000 0.972 165 S CB -0.228 63.008 63.200 0.060 0.000 0.814 165 S HN 0.631 nan 8.310 nan 0.000 0.477 166 R N 1.005 121.463 120.500 -0.069 0.000 2.075 166 R HA 0.016 4.351 4.340 -0.008 0.000 0.232 166 R C 2.582 178.790 176.300 -0.154 0.000 1.126 166 R CA 1.138 57.251 56.100 0.022 0.000 0.963 166 R CB -0.230 30.184 30.300 0.190 0.000 0.858 166 R HN 0.297 nan 8.270 nan 0.000 0.435 167 R N 0.846 121.001 120.500 -0.574 0.000 2.062 167 R HA -0.070 4.266 4.340 -0.008 0.000 0.231 167 R C 2.177 178.222 176.300 -0.426 0.000 1.136 167 R CA 1.518 57.053 56.100 -0.940 0.000 0.948 167 R CB -0.247 29.357 30.300 -1.161 0.000 0.845 167 R HN 0.205 nan 8.270 nan 0.000 0.430 168 A N -0.567 122.004 122.820 -0.415 0.000 2.015 168 A HA 0.068 4.383 4.320 -0.008 0.000 0.219 168 A C 1.730 179.072 177.584 -0.404 0.000 1.163 168 A CA 1.532 53.270 52.037 -0.499 0.000 0.646 168 A CB -0.547 17.922 19.000 -0.886 0.000 0.806 168 A HN 0.693 nan 8.150 nan 0.000 0.448 169 G N -3.067 105.589 108.800 -0.241 0.000 2.194 169 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.236 169 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.236 169 G C 0.105 175.072 174.900 0.113 0.000 0.987 169 G CA 0.679 45.777 45.100 -0.004 0.000 0.635 169 G HN 1.537 nan 8.290 nan 0.000 0.520 170 Y N -2.304 118.031 120.300 0.058 0.000 2.655 170 Y HA 0.787 5.332 4.550 -0.008 0.000 0.336 170 Y C -0.260 175.699 175.900 0.099 0.000 1.154 170 Y CA -2.199 55.945 58.100 0.074 0.000 1.055 170 Y CB 0.661 39.158 38.460 0.062 0.000 1.295 170 Y HN 0.404 nan 8.280 nan 0.000 0.465 171 L N 2.930 124.333 121.223 0.301 0.000 2.462 171 L HA 0.313 4.648 4.340 -0.008 0.000 0.272 171 L C -0.900 176.116 176.870 0.243 0.000 1.166 171 L CA 0.052 55.042 54.840 0.250 0.000 0.880 171 L CB -0.175 42.025 42.059 0.236 0.000 1.142 171 L HN 0.515 nan 8.230 nan 0.000 0.473 172 I N 5.611 126.269 120.570 0.146 0.000 2.354 172 I HA 0.253 4.418 4.170 -0.008 0.000 0.292 172 I C 0.677 176.893 176.117 0.165 0.000 0.989 172 I CA 0.040 61.422 61.300 0.136 0.000 1.188 172 I CB 1.395 39.413 38.000 0.030 0.000 1.342 172 I HN 0.763 nan 8.210 nan 0.000 0.457 173 E N 2.693 123.030 120.200 0.229 0.000 2.572 173 E HA 0.069 4.414 4.350 -0.008 0.000 0.220 173 E C 0.230 177.055 176.600 0.374 0.000 0.945 173 E CA 0.102 56.667 56.400 0.276 0.000 1.070 173 E CB 1.096 30.928 29.700 0.220 0.000 1.090 173 E HN 0.771 nan 8.360 nan 0.000 0.506 174 T N -1.097 113.672 114.554 0.357 0.000 2.858 174 T HA 0.605 4.950 4.350 -0.008 0.000 0.285 174 T C -0.013 174.932 174.700 0.408 0.000 1.052 174 T CA -0.745 61.545 62.100 0.317 0.000 1.009 174 T CB 1.909 70.890 68.868 0.189 0.000 1.241 174 T HN -0.010 nan 8.240 nan 0.000 0.542 175 S N -1.081 114.755 115.700 0.225 0.000 2.634 175 S HA 0.670 5.135 4.470 -0.008 0.000 0.296 175 S C -0.799 173.902 174.600 0.167 0.000 1.104 175 S CA -1.002 57.347 58.200 0.249 0.000 0.920 175 S CB 1.299 64.576 63.200 0.128 0.000 1.111 175 S HN 1.150 nan 8.310 nan 0.000 0.493 176 C N 2.530 121.928 119.300 0.164 0.000 2.293 176 C HA 0.765 5.220 4.460 -0.008 0.000 0.323 176 C C -0.105 174.874 174.990 -0.018 0.000 1.240 176 C CA 0.038 59.117 59.018 0.102 0.000 1.497 176 C CB -0.610 27.208 27.740 0.131 0.000 2.171 176 C HN 0.921 nan 8.230 nan 0.000 0.465 177 T N 4.924 119.420 114.554 -0.097 0.000 2.859 177 T HA 0.571 4.917 4.350 -0.008 0.000 0.281 177 T C -0.603 173.795 174.700 -0.503 0.000 1.005 177 T CA -0.365 61.539 62.100 -0.327 0.000 1.025 177 T CB 1.574 70.220 68.868 -0.370 0.000 0.977 177 T HN 0.512 nan 8.240 nan 0.000 0.458 178 V N 4.219 123.726 119.914 -0.679 0.000 2.376 178 V HA 0.382 4.497 4.120 -0.008 0.000 0.287 178 V C -0.373 175.388 176.094 -0.555 0.000 1.015 178 V CA -0.761 61.178 62.300 -0.602 0.000 0.834 178 V CB 1.491 32.877 31.823 -0.730 0.000 1.001 178 V HN 0.729 nan 8.190 nan 0.000 0.428 179 L N 4.255 125.181 121.223 -0.495 0.000 2.255 179 L HA 0.505 4.840 4.340 -0.008 0.000 0.289 179 L C -0.464 176.255 176.870 -0.251 0.000 1.046 179 L CA -0.238 54.405 54.840 -0.329 0.000 0.816 179 L CB 1.266 43.175 42.059 -0.250 0.000 1.197 179 L HN 0.633 nan 8.230 nan 0.000 0.427 180 D N 5.175 125.473 120.400 -0.170 0.000 2.359 180 D HA 0.193 4.828 4.640 -0.008 0.000 0.230 180 D C 0.518 176.777 176.300 -0.069 0.000 1.118 180 D CA -0.190 53.749 54.000 -0.101 0.000 0.844 180 D CB 1.156 41.982 40.800 0.042 0.000 1.059 180 D HN 0.451 nan 8.370 nan 0.000 0.493 181 L N 3.207 124.357 121.223 -0.121 0.000 2.700 181 L HA 0.187 4.523 4.340 -0.008 0.000 0.234 181 L C 1.232 178.044 176.870 -0.096 0.000 1.156 181 L CA -0.312 54.446 54.840 -0.137 0.000 0.946 181 L CB -0.229 41.659 42.059 -0.285 0.000 1.216 181 L HN 0.224 nan 8.230 nan 0.000 0.493 182 K N 1.440 121.805 120.400 -0.059 0.000 2.453 182 K HA 0.142 4.457 4.320 -0.008 0.000 0.280 182 K C 1.142 177.673 176.600 -0.114 0.000 1.045 182 K CA 1.054 57.257 56.287 -0.141 0.000 1.059 182 K CB 0.302 32.594 32.500 -0.347 0.000 0.901 182 K HN 0.313 nan 8.250 nan 0.000 0.475 183 G N 3.614 112.353 108.800 -0.103 0.000 2.194 183 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.236 183 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.236 183 G C 0.268 175.141 174.900 -0.045 0.000 0.987 183 G CA 0.248 45.305 45.100 -0.071 0.000 0.635 183 G HN 0.757 nan 8.290 nan 0.000 0.520 184 I N 0.342 120.886 120.570 -0.044 0.000 2.886 184 I HA 0.737 4.903 4.170 -0.008 0.000 0.299 184 I C 0.602 176.724 176.117 0.007 0.000 1.044 184 I CA -0.167 61.121 61.300 -0.019 0.000 1.310 184 I CB 1.519 39.509 38.000 -0.017 0.000 1.441 184 I HN 0.363 nan 8.210 nan 0.000 0.578 185 S N 4.946 120.664 115.700 0.031 0.000 2.462 185 S HA 0.317 4.782 4.470 -0.008 0.000 0.294 185 S C 0.779 175.437 174.600 0.096 0.000 1.144 185 S CA -0.889 57.346 58.200 0.057 0.000 1.088 185 S CB 1.720 64.950 63.200 0.050 0.000 1.009 185 S HN 0.886 nan 8.310 nan 0.000 0.484 186 L N 2.714 124.012 121.223 0.125 0.000 2.129 186 L HA -0.152 4.183 4.340 -0.008 0.000 0.212 186 L C 2.678 179.675 176.870 0.211 0.000 1.087 186 L CA 1.920 56.859 54.840 0.165 0.000 0.757 186 L CB -0.562 41.618 42.059 0.203 0.000 0.896 186 L HN 0.977 nan 8.230 nan 0.000 0.434 187 S N 0.012 115.839 115.700 0.211 0.000 2.368 187 S HA -0.200 4.266 4.470 -0.008 0.000 0.225 187 S C 1.696 176.435 174.600 0.232 0.000 1.030 187 S CA 1.733 60.079 58.200 0.242 0.000 0.999 187 S CB -0.217 63.064 63.200 0.135 0.000 0.844 187 S HN 0.543 nan 8.310 nan 0.000 0.459 188 N N 1.574 120.367 118.700 0.155 0.000 2.309 188 N HA 0.097 4.832 4.740 -0.008 0.000 0.182 188 N C 1.811 177.438 175.510 0.194 0.000 1.018 188 N CA 1.104 54.250 53.050 0.160 0.000 0.876 188 N CB -0.816 37.723 38.487 0.087 0.000 0.972 188 N HN 0.516 nan 8.380 nan 0.000 0.434 189 A N 0.326 123.234 122.820 0.147 0.000 1.865 189 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 189 A C 1.887 179.522 177.584 0.085 0.000 1.191 189 A CA 1.220 53.321 52.037 0.107 0.000 0.623 189 A CB -1.023 18.017 19.000 0.067 0.000 0.826 189 A HN 0.277 nan 8.150 nan 0.000 0.444 190 Y N -0.925 119.468 120.300 0.154 0.000 2.181 190 Y HA -0.220 4.320 4.550 -0.017 0.000 0.288 190 Y C 2.452 178.433 175.900 0.135 0.000 1.146 190 Y CA 1.818 59.990 58.100 0.121 0.000 1.164 190 Y CB -0.892 37.626 38.460 0.097 0.000 0.982 190 Y HN 0.636 nan 8.280 nan 0.000 0.515 191 H N -0.262 118.942 119.070 0.223 0.000 2.422 191 H HA -0.098 4.463 4.556 0.007 0.000 0.298 191 H C 1.726 177.136 175.328 0.136 0.000 1.098 191 H CA 1.783 57.917 56.048 0.144 0.000 1.315 191 H CB -0.080 29.739 29.762 0.094 0.000 1.382 191 H HN 0.160 nan 8.280 nan 0.000 0.523 192 V N -1.444 118.555 119.914 0.140 0.000 3.444 192 V HA 0.125 4.241 4.120 -0.008 0.000 0.308 192 V C 2.016 178.204 176.094 0.156 0.000 1.371 192 V CA 0.136 62.512 62.300 0.127 0.000 1.141 192 V CB -0.484 31.454 31.823 0.191 0.000 1.037 192 V HN 0.365 nan 8.190 nan 0.000 0.433 193 L N 0.630 121.937 121.223 0.139 0.000 2.051 193 L HA -0.221 4.115 4.340 -0.008 0.000 0.214 193 L C 2.723 179.659 176.870 0.110 0.000 1.076 193 L CA 2.495 57.436 54.840 0.170 0.000 0.758 193 L CB -0.406 41.765 42.059 0.186 0.000 0.890 193 L HN 0.653 nan 8.230 nan 0.000 0.433 194 S N -1.185 114.553 115.700 0.064 0.000 2.359 194 S HA -0.299 4.166 4.470 -0.008 0.000 0.224 194 S C 1.966 176.573 174.600 0.012 0.000 1.035 194 S CA 1.692 59.901 58.200 0.015 0.000 1.018 194 S CB -0.484 62.731 63.200 0.025 0.000 0.876 194 S HN 0.585 nan 8.310 nan 0.000 0.448 195 Y N 1.651 121.943 120.300 -0.012 0.000 2.200 195 Y HA 0.038 4.584 4.550 -0.005 0.000 0.290 195 Y C 1.899 177.784 175.900 -0.025 0.000 1.137 195 Y CA 1.518 59.619 58.100 0.002 0.000 1.163 195 Y CB -0.425 38.063 38.460 0.046 0.000 0.988 195 Y HN 0.303 nan 8.280 nan 0.000 0.518 196 I N 0.524 121.078 120.570 -0.026 0.000 2.264 196 I HA -0.336 3.829 4.170 -0.008 0.000 0.248 196 I C 2.582 178.499 176.117 -0.333 0.000 1.111 196 I CA 1.818 63.070 61.300 -0.080 0.000 1.382 196 I CB -0.436 37.659 38.000 0.158 0.000 1.060 196 I HN 0.194 nan 8.210 nan 0.000 0.418 197 K N 0.920 120.989 120.400 -0.551 0.000 2.057 197 K HA -0.212 4.103 4.320 -0.008 0.000 0.206 197 K C 1.637 177.858 176.600 -0.632 0.000 1.050 197 K CA 1.772 57.406 56.287 -1.089 0.000 0.935 197 K CB -0.033 31.850 32.500 -1.028 0.000 0.715 197 K HN 0.221 nan 8.250 nan 0.000 0.439 198 D N 0.490 120.628 120.400 -0.436 0.000 2.117 198 D HA -0.140 4.495 4.640 -0.008 0.000 0.197 198 D C 1.996 178.090 176.300 -0.342 0.000 0.987 198 D CA 1.022 54.826 54.000 -0.326 0.000 0.829 198 D CB -0.165 40.497 40.800 -0.230 0.000 0.961 198 D HN 0.056 nan 8.370 nan 0.000 0.460 199 V N 1.495 121.139 119.914 -0.450 0.000 2.343 199 V HA -0.228 3.887 4.120 -0.008 0.000 0.247 199 V C 2.556 178.520 176.094 -0.216 0.000 1.051 199 V CA 1.787 63.897 62.300 -0.317 0.000 1.036 199 V CB -0.757 30.875 31.823 -0.318 0.000 0.654 199 V HN 0.179 nan 8.190 nan 0.000 0.451 200 A N -0.285 122.381 122.820 -0.256 0.000 1.902 200 A HA -0.241 4.075 4.320 -0.008 0.000 0.217 200 A C 2.020 179.452 177.584 -0.255 0.000 1.181 200 A CA 1.940 53.855 52.037 -0.203 0.000 0.623 200 A CB -0.582 18.328 19.000 -0.149 0.000 0.818 200 A HN 0.540 nan 8.150 nan 0.000 0.443 201 D N 0.101 120.309 120.400 -0.320 0.000 2.097 201 D HA -0.128 4.507 4.640 -0.008 0.000 0.195 201 D C 1.913 177.938 176.300 -0.459 0.000 0.989 201 D CA 1.295 55.083 54.000 -0.353 0.000 0.827 201 D CB -0.346 40.267 40.800 -0.312 0.000 0.966 201 D HN 0.510 nan 8.370 nan 0.000 0.456 202 I N 1.004 121.358 120.570 -0.360 0.000 2.179 202 I HA -0.253 3.912 4.170 -0.008 0.000 0.242 202 I C 2.381 178.300 176.117 -0.330 0.000 1.088 202 I CA 0.847 61.931 61.300 -0.360 0.000 1.357 202 I CB -0.111 37.789 38.000 -0.167 0.000 1.051 202 I HN -0.081 nan 8.210 nan 0.000 0.409 203 S N 0.218 115.776 115.700 -0.236 0.000 2.345 203 S HA -0.179 4.286 4.470 -0.008 0.000 0.220 203 S C 1.927 176.360 174.600 -0.279 0.000 1.031 203 S CA 0.994 59.064 58.200 -0.218 0.000 0.996 203 S CB -0.323 62.822 63.200 -0.092 0.000 0.882 203 S HN 0.419 nan 8.310 nan 0.000 0.445 204 Q N 1.311 120.931 119.800 -0.299 0.000 2.084 204 Q HA -0.034 4.301 4.340 -0.008 0.000 0.202 204 Q C 1.705 177.453 176.000 -0.420 0.000 0.978 204 Q CA 1.076 56.695 55.803 -0.307 0.000 0.844 204 Q CB -0.492 28.092 28.738 -0.255 0.000 0.898 204 Q HN 0.508 nan 8.270 nan 0.000 0.426 205 N N -0.528 117.797 118.700 -0.625 0.000 2.290 205 N HA -0.068 4.667 4.740 -0.008 0.000 0.179 205 N C 1.158 176.140 175.510 -0.880 0.000 1.016 205 N CA 0.999 53.540 53.050 -0.850 0.000 0.871 205 N CB 0.014 37.753 38.487 -1.246 0.000 0.987 205 N HN 0.329 nan 8.380 nan 0.000 0.431 206 Y N -1.868 118.102 120.300 -0.549 0.000 2.445 206 Y HA 0.289 4.834 4.550 -0.009 0.000 0.247 206 Y C -0.159 175.117 175.900 -1.040 0.000 1.129 206 Y CA -0.446 57.205 58.100 -0.747 0.000 1.251 206 Y CB 0.038 37.845 38.460 -1.089 0.000 1.176 206 Y HN -0.062 nan 8.280 nan 0.000 0.522 207 Y N 1.628 121.662 120.300 -0.443 0.000 2.555 207 Y HA 0.358 4.903 4.550 -0.007 0.000 0.317 207 Y C -2.503 173.141 175.900 -0.427 0.000 0.928 207 Y CA -3.218 54.599 58.100 -0.471 0.000 1.116 207 Y CB 0.259 38.246 38.460 -0.787 0.000 1.169 207 Y HN -0.106 nan 8.280 nan 0.000 0.627 208 P HA -0.058 nan 4.420 nan 0.000 0.267 208 P C 0.115 177.264 177.300 -0.252 0.000 1.200 208 P CA 0.625 63.488 63.100 -0.395 0.000 0.772 208 P CB 0.959 32.293 31.700 -0.610 0.000 0.855 209 E N 0.733 120.835 120.200 -0.163 0.000 2.476 209 E HA -0.210 4.135 4.350 -0.008 0.000 0.251 209 E C 0.653 177.245 176.600 -0.014 0.000 1.130 209 E CA 0.512 56.867 56.400 -0.075 0.000 0.736 209 E CB -1.045 28.617 29.700 -0.063 0.000 1.298 209 E HN 0.509 nan 8.360 nan 0.000 0.400 210 R N -0.655 119.830 120.500 -0.025 0.000 2.308 210 R HA 0.264 4.599 4.340 -0.008 0.000 0.202 210 R C 1.220 177.518 176.300 -0.003 0.000 0.898 210 R CA -0.028 56.075 56.100 0.006 0.000 1.046 210 R CB 0.227 30.516 30.300 -0.018 0.000 1.026 210 R HN 0.292 nan 8.270 nan 0.000 0.512 211 M N -0.003 119.600 119.600 0.004 0.000 2.180 211 M HA 0.245 4.720 4.480 -0.008 0.000 0.358 211 M C 0.751 177.092 176.300 0.068 0.000 1.233 211 M CA 0.012 55.334 55.300 0.036 0.000 1.114 211 M CB 1.562 34.169 32.600 0.012 0.000 1.594 211 M HN 0.116 nan 8.290 nan 0.000 0.467 212 G N 4.595 113.455 108.800 0.100 0.000 2.805 212 G HA2 0.228 4.183 3.960 -0.008 0.000 0.214 212 G HA3 0.228 4.183 3.960 -0.008 0.000 0.214 212 G C -0.270 174.694 174.900 0.106 0.000 1.220 212 G CA -0.020 45.147 45.100 0.112 0.000 0.854 212 G HN 0.498 nan 8.290 nan 0.000 0.623 213 K N -0.478 119.979 120.400 0.095 0.000 2.468 213 K HA 0.515 4.830 4.320 -0.008 0.000 0.252 213 K C -2.241 174.362 176.600 0.004 0.000 0.932 213 K CA -0.646 55.644 56.287 0.004 0.000 0.794 213 K CB 2.642 35.120 32.500 -0.037 0.000 1.241 213 K HN 0.191 nan 8.250 nan 0.000 0.428 214 F N 2.864 122.663 119.950 -0.252 0.000 2.659 214 F HA 0.354 4.875 4.527 -0.010 0.000 0.342 214 F C -1.423 174.247 175.800 -0.216 0.000 1.168 214 F CA -0.639 57.262 58.000 -0.165 0.000 1.003 214 F CB 0.872 39.827 39.000 -0.075 0.000 1.267 214 F HN 0.419 nan 8.300 nan 0.000 0.463 215 Y N 5.934 126.146 120.300 -0.146 0.000 2.387 215 Y HA 0.628 5.172 4.550 -0.010 0.000 0.336 215 Y C -0.082 175.672 175.900 -0.242 0.000 1.067 215 Y CA -1.015 57.034 58.100 -0.085 0.000 1.114 215 Y CB 1.498 39.879 38.460 -0.131 0.000 1.208 215 Y HN 0.279 nan 8.280 nan 0.000 0.458 216 I N 5.606 126.186 120.570 0.016 0.000 2.382 216 I HA 0.414 4.579 4.170 -0.008 0.000 0.286 216 I C -0.470 175.512 176.117 -0.226 0.000 1.002 216 I CA -0.662 60.548 61.300 -0.151 0.000 1.135 216 I CB 0.859 38.760 38.000 -0.164 0.000 1.288 216 I HN 0.533 nan 8.210 nan 0.000 0.448 217 I N 2.545 122.910 120.570 -0.341 0.000 2.797 217 I HA 0.532 4.698 4.170 -0.008 0.000 0.307 217 I C 0.253 176.082 176.117 -0.481 0.000 1.033 217 I CA -0.561 60.419 61.300 -0.533 0.000 1.071 217 I CB 1.550 39.031 38.000 -0.865 0.000 1.255 217 I HN 0.575 nan 8.210 nan 0.000 0.445 218 H N 0.863 119.663 119.070 -0.451 0.000 2.820 218 H HA -0.137 4.415 4.556 -0.005 0.000 0.295 218 H C 0.126 175.259 175.328 -0.325 0.000 1.187 218 H CA 0.739 56.576 56.048 -0.352 0.000 1.144 218 H CB -1.848 27.731 29.762 -0.305 0.000 1.354 218 H HN 0.856 nan 8.280 nan 0.000 0.395 219 S N 1.184 116.706 115.700 -0.297 0.000 2.564 219 S HA 0.438 4.904 4.470 -0.008 0.000 0.278 219 S C -1.573 172.895 174.600 -0.221 0.000 1.333 219 S CA -1.141 56.823 58.200 -0.394 0.000 1.048 219 S CB 2.331 65.118 63.200 -0.688 0.000 0.900 219 S HN 0.176 nan 8.310 nan 0.000 0.505 220 P HA 0.214 nan 4.420 nan 0.000 0.272 220 P C -0.509 176.810 177.300 0.031 0.000 1.240 220 P CA -0.543 62.517 63.100 -0.066 0.000 0.791 220 P CB 0.234 31.952 31.700 0.031 0.000 0.978 221 F N 0.163 120.166 119.950 0.089 0.000 2.607 221 F HA 0.291 4.810 4.527 -0.012 0.000 0.374 221 F C 2.008 177.882 175.800 0.123 0.000 1.104 221 F CA 2.060 60.118 58.000 0.098 0.000 1.296 221 F CB -0.611 38.433 39.000 0.074 0.000 1.085 221 F HN 0.734 nan 8.300 nan 0.000 0.584 222 G N 2.904 111.916 108.800 0.353 0.000 2.217 222 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.246 222 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.246 222 G C 1.074 176.093 174.900 0.198 0.000 0.990 222 G CA 0.305 45.550 45.100 0.241 0.000 0.627 222 G HN 0.676 nan 8.290 nan 0.000 0.522 223 F N 3.077 123.076 119.950 0.081 0.000 2.120 223 F HA -0.125 4.394 4.527 -0.013 0.000 0.300 223 F C 2.824 178.654 175.800 0.050 0.000 1.095 223 F CA 2.851 60.861 58.000 0.016 0.000 1.249 223 F CB -0.260 38.729 39.000 -0.020 0.000 0.995 223 F HN 0.483 nan 8.300 nan 0.000 0.480 224 S N -1.021 114.715 115.700 0.061 0.000 2.392 224 S HA -0.276 4.190 4.470 -0.008 0.000 0.232 224 S C 1.871 176.445 174.600 -0.044 0.000 1.041 224 S CA 1.950 60.160 58.200 0.018 0.000 1.026 224 S CB -1.391 61.876 63.200 0.112 0.000 0.845 224 S HN 0.509 nan 8.310 nan 0.000 0.465 225 T N 2.362 116.903 114.554 -0.022 0.000 2.812 225 T HA 0.087 4.432 4.350 -0.008 0.000 0.264 225 T C 1.816 176.489 174.700 -0.045 0.000 1.042 225 T CA 1.361 63.467 62.100 0.010 0.000 1.140 225 T CB -0.376 68.552 68.868 0.100 0.000 0.870 225 T HN 0.370 nan 8.240 nan 0.000 0.445 226 M N 0.646 120.121 119.600 -0.209 0.000 2.159 226 M HA -0.049 4.426 4.480 -0.008 0.000 0.263 226 M C 1.872 177.925 176.300 -0.412 0.000 1.063 226 M CA 1.582 56.577 55.300 -0.508 0.000 1.110 226 M CB -0.801 31.173 32.600 -1.044 0.000 1.374 226 M HN 0.254 nan 8.290 nan 0.000 0.411 227 F N 1.637 121.164 119.950 -0.706 0.000 2.365 227 F HA -0.116 4.405 4.527 -0.010 0.000 0.300 227 F C 1.917 177.513 175.800 -0.339 0.000 1.090 227 F CA 1.314 58.969 58.000 -0.576 0.000 1.408 227 F CB -0.339 38.291 39.000 -0.617 0.000 1.060 227 F HN 0.188 nan 8.300 nan 0.000 0.534 228 K N -0.522 119.703 120.400 -0.292 0.000 2.209 228 K HA -0.156 4.159 4.320 -0.008 0.000 0.204 228 K C 1.866 178.252 176.600 -0.356 0.000 1.048 228 K CA 1.446 57.557 56.287 -0.294 0.000 0.940 228 K CB -0.203 32.212 32.500 -0.141 0.000 0.729 228 K HN 0.356 nan 8.250 nan 0.000 0.451 229 M N 0.008 119.422 119.600 -0.310 0.000 2.558 229 M HA -0.042 4.433 4.480 -0.008 0.000 0.255 229 M C 1.772 177.734 176.300 -0.564 0.000 1.113 229 M CA 0.755 55.882 55.300 -0.288 0.000 1.097 229 M CB 0.265 32.827 32.600 -0.064 0.000 1.426 229 M HN -0.081 nan 8.290 nan 0.000 0.488 230 V N 0.512 119.989 119.914 -0.728 0.000 2.599 230 V HA -0.115 4.000 4.120 -0.008 0.000 0.245 230 V C 2.074 177.397 176.094 -1.286 0.000 1.046 230 V CA 1.225 62.911 62.300 -1.022 0.000 1.065 230 V CB -0.433 31.062 31.823 -0.546 0.000 0.703 230 V HN 0.416 nan 8.190 nan 0.000 0.464 231 K N 0.382 120.147 120.400 -1.058 0.000 2.152 231 K HA -0.174 4.141 4.320 -0.008 0.000 0.206 231 K C -0.301 175.936 176.600 -0.606 0.000 1.048 231 K CA 1.687 57.509 56.287 -0.775 0.000 0.933 231 K CB -1.277 30.841 32.500 -0.638 0.000 0.721 231 K HN 0.437 nan 8.250 nan 0.000 0.447 232 P HA -0.176 nan 4.420 nan 0.000 0.216 232 P C 0.690 177.802 177.300 -0.313 0.000 1.150 232 P CA 1.178 64.020 63.100 -0.430 0.000 0.843 232 P CB -0.053 31.416 31.700 -0.383 0.000 0.787 233 F N -2.766 117.078 119.950 -0.177 0.000 2.668 233 F HA 0.399 4.920 4.527 -0.011 0.000 0.297 233 F C 0.094 175.785 175.800 -0.183 0.000 1.124 233 F CA -0.968 56.933 58.000 -0.165 0.000 1.353 233 F CB -1.033 37.877 39.000 -0.149 0.000 0.992 233 F HN -0.267 nan 8.300 nan 0.000 0.524 234 L N 0.954 122.114 121.223 -0.105 0.000 2.362 234 L HA 0.402 4.738 4.340 -0.008 0.000 0.275 234 L C -0.484 176.305 176.870 -0.135 0.000 0.998 234 L CA -1.022 53.752 54.840 -0.111 0.000 0.820 234 L CB 1.911 43.865 42.059 -0.175 0.000 1.270 234 L HN -0.020 nan 8.230 nan 0.000 0.415 235 D N 3.404 123.732 120.400 -0.119 0.000 2.382 235 D HA 0.105 4.740 4.640 -0.008 0.000 0.240 235 D C -1.667 174.563 176.300 -0.115 0.000 1.146 235 D CA -0.991 52.941 54.000 -0.114 0.000 0.897 235 D CB 1.381 42.113 40.800 -0.112 0.000 1.197 235 D HN 0.223 nan 8.370 nan 0.000 0.432 236 P HA -0.179 nan 4.420 nan 0.000 0.216 236 P C 1.324 178.571 177.300 -0.089 0.000 1.153 236 P CA 0.692 63.735 63.100 -0.096 0.000 0.858 236 P CB 0.157 31.811 31.700 -0.077 0.000 0.789 237 V N -0.560 119.306 119.914 -0.079 0.000 2.332 237 V HA -0.283 3.832 4.120 -0.008 0.000 0.248 237 V C 2.291 178.335 176.094 -0.082 0.000 1.055 237 V CA 2.624 64.883 62.300 -0.068 0.000 1.038 237 V CB -1.790 29.996 31.823 -0.061 0.000 0.651 237 V HN 0.216 nan 8.190 nan 0.000 0.450 238 T N -0.123 114.370 114.554 -0.102 0.000 2.708 238 T HA -0.158 4.188 4.350 -0.008 0.000 0.266 238 T C 1.952 176.572 174.700 -0.134 0.000 1.037 238 T CA 1.647 63.675 62.100 -0.120 0.000 1.146 238 T CB -0.262 68.525 68.868 -0.136 0.000 0.865 238 T HN 0.288 nan 8.240 nan 0.000 0.435 239 V N 2.467 122.304 119.914 -0.127 0.000 2.392 239 V HA -0.176 3.939 4.120 -0.008 0.000 0.249 239 V C 2.737 178.726 176.094 -0.174 0.000 1.059 239 V CA 1.994 64.225 62.300 -0.116 0.000 1.051 239 V CB -0.961 30.792 31.823 -0.117 0.000 0.658 239 V HN 0.668 nan 8.190 nan 0.000 0.455 240 S N -0.428 115.173 115.700 -0.164 0.000 2.507 240 S HA -0.102 4.363 4.470 -0.008 0.000 0.235 240 S C 1.666 176.090 174.600 -0.293 0.000 0.988 240 S CA 0.650 58.728 58.200 -0.203 0.000 0.944 240 S CB -0.236 62.908 63.200 -0.093 0.000 0.762 240 S HN 0.564 nan 8.310 nan 0.000 0.526 241 K N 0.723 120.994 120.400 -0.215 0.000 2.356 241 K HA 0.350 4.665 4.320 -0.008 0.000 0.195 241 K C 0.432 176.914 176.600 -0.195 0.000 1.037 241 K CA 0.064 56.297 56.287 -0.091 0.000 1.014 241 K CB 0.056 32.554 32.500 -0.004 0.000 0.815 241 K HN 0.485 nan 8.250 nan 0.000 0.507 242 I N 1.739 122.087 120.570 -0.370 0.000 2.371 242 I HA 0.157 4.322 4.170 -0.008 0.000 0.290 242 I C -0.654 175.128 176.117 -0.560 0.000 1.028 242 I CA -0.476 60.676 61.300 -0.246 0.000 1.345 242 I CB 0.327 38.250 38.000 -0.128 0.000 1.407 242 I HN -0.215 nan 8.210 nan 0.000 0.501 243 F N 6.613 126.539 119.950 -0.040 0.000 2.499 243 F HA 0.471 4.992 4.527 -0.009 0.000 0.333 243 F C 0.061 175.872 175.800 0.020 0.000 1.138 243 F CA -0.539 57.455 58.000 -0.011 0.000 0.945 243 F CB 1.159 40.159 39.000 -0.001 0.000 1.181 243 F HN 0.203 nan 8.300 nan 0.000 0.435 244 I N 5.254 125.889 120.570 0.108 0.000 2.291 244 I HA 0.233 4.398 4.170 -0.008 0.000 0.292 244 I C -0.274 175.900 176.117 0.094 0.000 1.064 244 I CA -0.189 61.138 61.300 0.044 0.000 1.269 244 I CB 0.379 38.389 38.000 0.016 0.000 1.418 244 I HN 0.431 nan 8.210 nan 0.000 0.485 245 L N 5.546 126.811 121.223 0.071 0.000 2.399 245 L HA 0.581 4.916 4.340 -0.008 0.000 0.266 245 L C 1.054 177.934 176.870 0.016 0.000 1.114 245 L CA -0.331 54.555 54.840 0.076 0.000 0.804 245 L CB 0.915 43.031 42.059 0.094 0.000 1.146 245 L HN 0.623 nan 8.230 nan 0.000 0.451 246 G N -0.430 108.403 108.800 0.056 0.000 2.782 246 G HA2 0.227 4.182 3.960 -0.008 0.000 0.201 246 G HA3 0.227 4.182 3.960 -0.008 0.000 0.201 246 G C 0.913 175.861 174.900 0.080 0.000 1.374 246 G CA 0.324 45.450 45.100 0.043 0.000 1.039 246 G HN 0.670 nan 8.290 nan 0.000 0.576 247 S N -0.442 115.306 115.700 0.081 0.000 2.419 247 S HA -0.167 4.299 4.470 -0.008 0.000 0.235 247 S C 1.974 176.637 174.600 0.105 0.000 1.019 247 S CA 1.811 60.078 58.200 0.112 0.000 0.982 247 S CB -0.511 62.737 63.200 0.080 0.000 0.789 247 S HN 0.973 nan 8.310 nan 0.000 0.490 248 S N 1.012 116.747 115.700 0.058 0.000 2.743 248 S HA 0.140 4.605 4.470 -0.008 0.000 0.230 248 S C 1.306 175.866 174.600 -0.067 0.000 0.950 248 S CA -0.232 57.956 58.200 -0.020 0.000 0.976 248 S CB -1.118 62.077 63.200 -0.009 0.000 0.779 248 S HN 0.751 nan 8.310 nan 0.000 0.487 249 Y N 2.059 122.302 120.300 -0.094 0.000 2.151 249 Y HA -0.082 4.466 4.550 -0.004 0.000 0.284 249 Y C 1.804 177.615 175.900 -0.150 0.000 1.166 249 Y CA 1.403 59.417 58.100 -0.143 0.000 1.163 249 Y CB -0.743 37.587 38.460 -0.217 0.000 0.974 249 Y HN 0.159 nan 8.280 nan 0.000 0.511 250 K N 0.750 120.531 120.400 -1.031 0.000 2.103 250 K HA -0.171 4.144 4.320 -0.008 0.000 0.207 250 K C 2.014 178.425 176.600 -0.316 0.000 1.048 250 K CA 2.091 57.970 56.287 -0.681 0.000 0.930 250 K CB -0.212 31.911 32.500 -0.628 0.000 0.716 250 K HN 0.414 nan 8.250 nan 0.000 0.444 251 K N 0.529 120.780 120.400 -0.248 0.000 2.148 251 K HA -0.098 4.217 4.320 -0.008 0.000 0.204 251 K C 1.965 178.485 176.600 -0.134 0.000 1.050 251 K CA 0.915 57.112 56.287 -0.149 0.000 0.942 251 K CB 0.126 32.562 32.500 -0.106 0.000 0.724 251 K HN 0.094 nan 8.250 nan 0.000 0.446 252 E N 0.928 121.039 120.200 -0.149 0.000 2.107 252 E HA -0.083 4.263 4.350 -0.008 0.000 0.191 252 E C 2.069 178.510 176.600 -0.264 0.000 0.982 252 E CA 0.786 57.093 56.400 -0.155 0.000 0.809 252 E CB -0.047 29.586 29.700 -0.112 0.000 0.756 252 E HN 0.298 nan 8.360 nan 0.000 0.459 253 L N 0.385 121.415 121.223 -0.320 0.000 2.093 253 L HA -0.100 4.236 4.340 -0.008 0.000 0.208 253 L C 2.479 179.235 176.870 -0.189 0.000 1.085 253 L CA 0.711 55.330 54.840 -0.368 0.000 0.755 253 L CB -0.411 41.491 42.059 -0.263 0.000 0.904 253 L HN 0.103 nan 8.230 nan 0.000 0.435 254 L N -0.307 120.835 121.223 -0.135 0.000 2.362 254 L HA -0.177 4.158 4.340 -0.008 0.000 0.219 254 L C 2.378 179.213 176.870 -0.058 0.000 1.134 254 L CA 1.002 55.797 54.840 -0.075 0.000 0.807 254 L CB -0.325 41.692 42.059 -0.070 0.000 0.927 254 L HN 0.251 nan 8.230 nan 0.000 0.447 255 K N -0.560 119.794 120.400 -0.076 0.000 2.228 255 K HA -0.159 4.156 4.320 -0.008 0.000 0.202 255 K C 1.971 178.557 176.600 -0.024 0.000 1.051 255 K CA 0.744 57.003 56.287 -0.046 0.000 0.960 255 K CB 0.152 32.621 32.500 -0.052 0.000 0.743 255 K HN 0.085 nan 8.250 nan 0.000 0.458 256 Q N 0.266 120.044 119.800 -0.036 0.000 2.378 256 Q HA 0.223 4.558 4.340 -0.008 0.000 0.229 256 Q C -0.277 175.742 176.000 0.032 0.000 0.882 256 Q CA 0.394 56.207 55.803 0.017 0.000 0.936 256 Q CB 0.810 29.585 28.738 0.062 0.000 1.092 256 Q HN 0.094 nan 8.270 nan 0.000 0.535 257 I N 1.517 122.091 120.570 0.008 0.000 2.509 257 I HA 0.421 4.587 4.170 -0.008 0.000 0.293 257 I C -2.354 173.790 176.117 0.045 0.000 1.020 257 I CA -2.883 58.446 61.300 0.047 0.000 1.088 257 I CB 2.192 40.230 38.000 0.063 0.000 1.267 257 I HN -0.105 nan 8.210 nan 0.000 0.430 258 P HA 0.107 nan 4.420 nan 0.000 0.264 258 P C 0.962 178.289 177.300 0.045 0.000 1.193 258 P CA 0.173 63.294 63.100 0.035 0.000 0.763 258 P CB 0.806 32.519 31.700 0.021 0.000 0.810 259 I N 3.720 124.308 120.570 0.030 0.000 2.248 259 I HA -0.280 3.885 4.170 -0.008 0.000 0.248 259 I C 1.878 178.026 176.117 0.053 0.000 1.107 259 I CA 1.600 62.922 61.300 0.037 0.000 1.373 259 I CB 0.003 38.013 38.000 0.016 0.000 1.055 259 I HN 0.440 nan 8.210 nan 0.000 0.418 260 E N 0.044 120.262 120.200 0.029 0.000 2.418 260 E HA -0.192 4.153 4.350 -0.008 0.000 0.197 260 E C 0.885 177.495 176.600 0.017 0.000 1.026 260 E CA 0.797 57.208 56.400 0.018 0.000 0.862 260 E CB -0.427 29.259 29.700 -0.023 0.000 0.799 260 E HN 0.550 nan 8.360 nan 0.000 0.518 261 N N 0.368 119.098 118.700 0.051 0.000 2.282 261 N HA 0.103 4.838 4.740 -0.008 0.000 0.185 261 N C -0.107 175.638 175.510 0.392 0.000 1.099 261 N CA -0.104 53.018 53.050 0.121 0.000 0.878 261 N CB 0.400 38.943 38.487 0.094 0.000 0.993 261 N HN 0.143 nan 8.380 nan 0.000 0.481 262 L N 2.301 123.704 121.223 0.300 0.000 2.276 262 L HA 0.447 4.782 4.340 -0.008 0.000 0.286 262 L C -2.416 174.607 176.870 0.254 0.000 1.061 262 L CA -1.917 53.124 54.840 0.336 0.000 0.807 262 L CB 0.804 43.000 42.059 0.229 0.000 1.177 262 L HN -0.150 nan 8.230 nan 0.000 0.429 263 P HA -0.030 nan 4.420 nan 0.000 0.266 263 P C 0.869 178.120 177.300 -0.081 0.000 1.193 263 P CA -0.116 62.925 63.100 -0.099 0.000 0.770 263 P CB 0.577 31.917 31.700 -0.599 0.000 0.836 264 V N 3.800 123.658 119.914 -0.093 0.000 2.332 264 V HA -0.296 3.819 4.120 -0.008 0.000 0.248 264 V C 2.138 178.148 176.094 -0.140 0.000 1.055 264 V CA 2.392 64.647 62.300 -0.075 0.000 1.038 264 V CB -1.307 30.484 31.823 -0.052 0.000 0.651 264 V HN 0.712 nan 8.190 nan 0.000 0.450 265 K N -0.762 119.454 120.400 -0.307 0.000 2.442 265 K HA -0.176 4.139 4.320 -0.008 0.000 0.198 265 K C 1.380 177.824 176.600 -0.260 0.000 1.044 265 K CA 1.703 57.778 56.287 -0.354 0.000 0.948 265 K CB -0.311 31.855 32.500 -0.557 0.000 0.762 265 K HN 0.497 nan 8.250 nan 0.000 0.472 266 Y N 0.212 120.517 120.300 0.008 0.000 2.555 266 Y HA 0.305 4.848 4.550 -0.011 0.000 0.259 266 Y C 1.358 177.254 175.900 -0.007 0.000 1.179 266 Y CA -0.421 57.749 58.100 0.116 0.000 1.230 266 Y CB 0.966 39.502 38.460 0.127 0.000 1.146 266 Y HN 0.367 nan 8.280 nan 0.000 0.526 267 G N -0.953 107.878 108.800 0.053 0.000 2.179 267 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.220 267 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.220 267 G C 0.733 175.632 174.900 -0.001 0.000 0.990 267 G CA -0.140 44.942 45.100 -0.030 0.000 0.646 267 G HN 0.725 nan 8.290 nan 0.000 0.517 268 G N -0.943 107.883 108.800 0.043 0.000 2.736 268 G HA2 0.654 4.609 3.960 -0.008 0.000 0.229 268 G HA3 0.654 4.609 3.960 -0.008 0.000 0.229 268 G C 0.933 175.860 174.900 0.045 0.000 1.380 268 G CA 1.076 46.209 45.100 0.056 0.000 1.040 268 G HN 1.211 nan 8.290 nan 0.000 0.568 269 T N -3.304 111.290 114.554 0.067 0.000 3.111 269 T HA 0.324 4.669 4.350 -0.008 0.000 0.284 269 T C 0.772 175.535 174.700 0.105 0.000 0.983 269 T CA 0.359 62.496 62.100 0.061 0.000 0.900 269 T CB 0.209 69.101 68.868 0.041 0.000 1.132 269 T HN 0.471 nan 8.240 nan 0.000 0.531 270 S N 1.334 117.135 115.700 0.168 0.000 2.531 270 S HA 0.540 5.006 4.470 -0.008 0.000 0.279 270 S C -0.283 174.493 174.600 0.293 0.000 1.305 270 S CA -0.267 58.104 58.200 0.285 0.000 1.058 270 S CB 0.190 63.693 63.200 0.505 0.000 0.899 270 S HN 0.371 nan 8.310 nan 0.000 0.493 271 V N 6.505 126.583 119.914 0.274 0.000 2.760 271 V HA 0.390 4.505 4.120 -0.008 0.000 0.309 271 V C -0.097 176.107 176.094 0.183 0.000 1.077 271 V CA -0.948 61.478 62.300 0.210 0.000 0.910 271 V CB 1.874 33.768 31.823 0.119 0.000 1.008 271 V HN 0.832 nan 8.190 nan 0.000 0.424 272 L N 3.151 124.380 121.223 0.009 0.000 2.483 272 L HA 0.163 4.498 4.340 -0.008 0.000 0.276 272 L C 1.653 178.582 176.870 0.098 0.000 1.213 272 L CA -0.252 54.536 54.840 -0.087 0.000 0.843 272 L CB 0.117 41.947 42.059 -0.383 0.000 1.107 272 L HN 0.762 nan 8.230 nan 0.000 0.487 273 H N 0.665 119.705 119.070 -0.050 0.000 2.390 273 H HA -0.116 4.435 4.556 -0.008 0.000 0.298 273 H C 0.764 176.065 175.328 -0.045 0.000 1.106 273 H CA 1.109 57.139 56.048 -0.031 0.000 1.297 273 H CB -0.166 29.583 29.762 -0.023 0.000 1.375 273 H HN 0.426 nan 8.280 nan 0.000 0.509 274 N N 0.165 118.900 118.700 0.058 0.000 2.626 274 N HA 0.102 4.838 4.740 -0.008 0.000 0.242 274 N C -2.244 173.237 175.510 -0.048 0.000 1.005 274 N CA -2.236 50.812 53.050 -0.002 0.000 0.905 274 N CB 1.232 39.713 38.487 -0.010 0.000 1.128 274 N HN -0.123 nan 8.380 nan 0.000 0.512 275 P HA -0.117 nan 4.420 nan 0.000 0.223 275 P C 0.495 177.757 177.300 -0.064 0.000 1.140 275 P CA 1.123 64.195 63.100 -0.048 0.000 0.783 275 P CB 0.245 31.930 31.700 -0.024 0.000 0.759 276 N N -1.287 117.378 118.700 -0.058 0.000 2.300 276 N HA -0.041 4.695 4.740 -0.008 0.000 0.179 276 N C 0.343 175.800 175.510 -0.087 0.000 1.016 276 N CA 0.395 53.414 53.050 -0.053 0.000 0.876 276 N CB -0.203 38.268 38.487 -0.027 0.000 0.979 276 N HN 0.210 nan 8.380 nan 0.000 0.432 277 D N 2.035 122.363 120.400 -0.121 0.000 2.400 277 D HA 0.059 4.694 4.640 -0.008 0.000 0.238 277 D C 0.217 176.323 176.300 -0.323 0.000 1.157 277 D CA 0.660 54.552 54.000 -0.181 0.000 0.889 277 D CB 0.767 41.450 40.800 -0.194 0.000 1.199 277 D HN -0.030 nan 8.370 nan 0.000 0.436 278 K N 1.542 121.673 120.400 -0.448 0.000 2.182 278 K HA 0.230 4.546 4.320 -0.008 0.000 0.262 278 K C 0.686 176.791 176.600 -0.825 0.000 0.957 278 K CA -0.752 55.069 56.287 -0.777 0.000 0.842 278 K CB 0.690 32.255 32.500 -1.557 0.000 1.099 278 K HN 0.262 nan 8.250 nan 0.000 0.438 279 F N 0.928 120.390 119.950 -0.813 0.000 2.269 279 F HA -0.184 4.339 4.527 -0.008 0.000 0.301 279 F C 1.798 176.988 175.800 -1.018 0.000 1.082 279 F CA 1.156 58.579 58.000 -0.962 0.000 1.360 279 F CB -0.465 37.763 39.000 -1.287 0.000 1.041 279 F HN 0.630 nan 8.300 nan 0.000 0.512 280 Y N -4.097 115.852 120.300 -0.584 0.000 2.578 280 Y HA -0.015 4.533 4.550 -0.004 0.000 0.297 280 Y C 0.620 176.023 175.900 -0.828 0.000 1.176 280 Y CA 0.058 57.830 58.100 -0.548 0.000 1.315 280 Y CB -1.440 36.734 38.460 -0.477 0.000 1.031 280 Y HN 0.086 nan 8.280 nan 0.000 0.524 281 Y N 0.350 120.213 120.300 -0.728 0.000 2.588 281 Y HA 0.316 4.863 4.550 -0.005 0.000 0.247 281 Y C 0.675 176.353 175.900 -0.370 0.000 1.157 281 Y CA -1.230 56.330 58.100 -0.899 0.000 1.215 281 Y CB -0.114 38.102 38.460 -0.405 0.000 1.245 281 Y HN 0.143 nan 8.280 nan 0.000 0.534 282 S N -0.609 115.028 115.700 -0.105 0.000 2.654 282 S HA 0.557 5.022 4.470 -0.008 0.000 0.283 282 S C -0.621 174.237 174.600 0.430 0.000 1.180 282 S CA -0.446 57.819 58.200 0.109 0.000 1.021 282 S CB 2.393 65.528 63.200 -0.108 0.000 1.018 282 S HN 0.173 nan 8.310 nan 0.000 0.532 283 D N 0.828 121.477 120.400 0.415 0.000 2.752 283 D HA 0.339 4.974 4.640 -0.008 0.000 0.242 283 D C -1.220 175.348 176.300 0.447 0.000 1.295 283 D CA -0.178 54.157 54.000 0.559 0.000 0.846 283 D CB 0.065 41.178 40.800 0.522 0.000 1.454 283 D HN 0.626 nan 8.370 nan 0.000 0.535 284 I N 1.673 122.436 120.570 0.322 0.000 2.412 284 I HA 0.868 5.033 4.170 -0.008 0.000 0.296 284 I C 0.982 176.848 176.117 -0.419 0.000 0.987 284 I CA -0.378 60.864 61.300 -0.098 0.000 1.180 284 I CB 1.895 39.732 38.000 -0.272 0.000 1.340 284 I HN 0.383 nan 8.210 nan 0.000 0.455 285 G N 5.380 113.628 108.800 -0.919 0.000 2.315 285 G HA2 0.173 4.128 3.960 -0.008 0.000 0.294 285 G HA3 0.173 4.128 3.960 -0.008 0.000 0.294 285 G C -2.849 171.269 174.900 -1.303 0.000 1.300 285 G CA -0.575 43.666 45.100 -1.433 0.000 0.843 285 G HN 0.272 nan 8.290 nan 0.000 0.527 286 P HA -0.075 nan 4.420 nan 0.000 0.217 286 P C 1.408 178.577 177.300 -0.219 0.000 1.148 286 P CA 2.074 64.963 63.100 -0.352 0.000 0.828 286 P CB -0.067 31.495 31.700 -0.230 0.000 0.783 287 W N -1.610 119.692 121.300 0.003 0.000 2.848 287 W HA 0.106 4.761 4.660 -0.009 0.000 0.241 287 W C 1.261 177.781 176.519 0.003 0.000 1.289 287 W CA 0.091 57.434 57.345 -0.004 0.000 1.396 287 W CB -0.954 28.474 29.460 -0.054 0.000 1.138 287 W HN -0.188 nan 8.180 nan 0.000 0.677 288 R N 0.294 120.627 120.500 -0.277 0.000 2.373 288 R HA 0.054 4.389 4.340 -0.008 0.000 0.221 288 R C -0.319 175.931 176.300 -0.084 0.000 0.893 288 R CA 0.200 56.219 56.100 -0.136 0.000 1.049 288 R CB -0.387 29.781 30.300 -0.221 0.000 1.119 288 R HN 0.115 nan 8.270 nan 0.000 0.535 289 D N 3.025 123.383 120.400 -0.071 0.000 2.336 289 D HA 0.074 4.709 4.640 -0.008 0.000 0.249 289 D C -1.346 174.936 176.300 -0.030 0.000 1.213 289 D CA -2.165 51.820 54.000 -0.025 0.000 0.870 289 D CB 1.613 42.458 40.800 0.075 0.000 1.076 289 D HN -0.061 nan 8.370 nan 0.000 0.483 290 P HA -0.217 nan 4.420 nan 0.000 0.218 290 P C 1.299 178.536 177.300 -0.106 0.000 1.146 290 P CA 0.816 63.884 63.100 -0.053 0.000 0.820 290 P CB 0.290 31.961 31.700 -0.049 0.000 0.778 291 R N -1.078 119.284 120.500 -0.231 0.000 2.235 291 R HA -0.107 4.228 4.340 -0.008 0.000 0.213 291 R C 1.165 177.145 176.300 -0.533 0.000 1.059 291 R CA 1.063 56.906 56.100 -0.429 0.000 0.997 291 R CB -0.226 29.680 30.300 -0.658 0.000 0.884 291 R HN 0.177 nan 8.270 nan 0.000 0.462 292 Y N -0.601 119.696 120.300 -0.006 0.000 2.500 292 Y HA 0.338 4.883 4.550 -0.008 0.000 0.246 292 Y C 0.179 176.089 175.900 0.017 0.000 1.146 292 Y CA -0.735 57.364 58.100 -0.001 0.000 1.230 292 Y CB 0.598 39.045 38.460 -0.022 0.000 1.214 292 Y HN -0.121 nan 8.280 nan 0.000 0.526 293 I N 0.520 121.161 120.570 0.119 0.000 2.395 293 I HA 0.369 4.534 4.170 -0.008 0.000 0.289 293 I C 1.036 177.209 176.117 0.094 0.000 1.023 293 I CA -0.030 61.339 61.300 0.115 0.000 1.350 293 I CB 0.863 38.919 38.000 0.094 0.000 1.409 293 I HN 0.187 nan 8.210 nan 0.000 0.507 294 G N 6.004 114.867 108.800 0.105 0.000 3.008 294 G HA2 0.365 4.320 3.960 -0.008 0.000 0.181 294 G HA3 0.365 4.320 3.960 -0.008 0.000 0.181 294 G C -1.812 173.143 174.900 0.091 0.000 1.309 294 G CA -0.439 44.719 45.100 0.096 0.000 1.009 294 G HN 0.435 nan 8.290 nan 0.000 0.584 295 P HA -0.072 nan 4.420 nan 0.000 0.225 295 P C 1.254 178.603 177.300 0.081 0.000 1.148 295 P CA 1.140 64.285 63.100 0.075 0.000 0.779 295 P CB 0.132 31.872 31.700 0.068 0.000 0.780 296 E N 0.780 121.032 120.200 0.086 0.000 2.338 296 E HA 0.008 4.353 4.350 -0.008 0.000 0.197 296 E C 1.102 177.825 176.600 0.205 0.000 1.007 296 E CA 1.068 57.513 56.400 0.075 0.000 0.849 296 E CB -0.993 28.689 29.700 -0.031 0.000 0.774 296 E HN 0.226 nan 8.360 nan 0.000 0.506 297 G N 1.256 110.173 108.800 0.195 0.000 2.796 297 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.571 297 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.571 297 G C -1.058 173.985 174.900 0.239 0.000 1.370 297 G CA -0.077 45.141 45.100 0.196 0.000 0.856 297 G HN 0.391 nan 8.290 nan 0.000 0.538 298 E N -0.782 119.474 120.200 0.094 0.000 2.283 298 E HA 0.499 4.845 4.350 -0.008 0.000 0.278 298 E C 1.010 177.410 176.600 -0.334 0.000 1.027 298 E CA -0.789 55.599 56.400 -0.021 0.000 0.843 298 E CB 0.970 30.666 29.700 -0.005 0.000 1.062 298 E HN 0.690 nan 8.360 nan 0.000 0.401 299 I N 5.709 125.920 120.570 -0.598 0.000 2.880 299 I HA 0.025 4.190 4.170 -0.008 0.000 0.296 299 I C -1.847 174.004 176.117 -0.442 0.000 1.220 299 I CA -1.326 59.359 61.300 -1.026 0.000 1.435 299 I CB 0.638 38.294 38.000 -0.574 0.000 1.339 299 I HN 0.572 nan 8.210 nan 0.000 0.583 300 P HA 0.075 nan 4.420 nan 0.000 0.274 300 P C -1.468 175.807 177.300 -0.042 0.000 1.246 300 P CA -0.341 62.711 63.100 -0.080 0.000 0.795 300 P CB 0.382 32.144 31.700 0.103 0.000 1.006 301 N N 1.665 120.380 118.700 0.025 0.000 2.500 301 N HA 0.117 4.853 4.740 -0.008 0.000 0.236 301 N C 1.227 176.737 175.510 0.000 0.000 1.022 301 N CA -0.437 52.628 53.050 0.025 0.000 0.935 301 N CB 0.228 38.749 38.487 0.057 0.000 1.147 301 N HN 0.262 nan 8.380 nan 0.000 0.512 302 I N 0.567 121.009 120.570 -0.214 0.000 2.530 302 I HA -0.178 3.987 4.170 -0.008 0.000 0.257 302 I C 0.746 176.564 176.117 -0.499 0.000 1.179 302 I CA 1.199 62.219 61.300 -0.468 0.000 1.440 302 I CB -0.524 36.977 38.000 -0.831 0.000 1.087 302 I HN 0.329 nan 8.210 nan 0.000 0.440 303 F N 0.258 120.301 119.950 0.155 0.000 2.772 303 F HA 0.459 4.981 4.527 -0.008 0.000 0.302 303 F C 1.702 177.576 175.800 0.123 0.000 1.136 303 F CA 0.086 58.174 58.000 0.147 0.000 1.322 303 F CB -0.354 38.750 39.000 0.173 0.000 0.967 303 F HN 0.134 nan 8.300 nan 0.000 0.513 304 G N 1.433 110.348 108.800 0.192 0.000 2.634 304 G HA2 -0.491 3.464 3.960 -0.008 0.000 0.309 304 G HA3 -0.491 3.464 3.960 -0.008 0.000 0.309 304 G C 1.386 176.327 174.900 0.069 0.000 1.265 304 G CA 1.025 46.203 45.100 0.130 0.000 0.998 304 G HN 0.458 nan 8.290 nan 0.000 0.551 305 K N -1.109 119.267 120.400 -0.040 0.000 2.209 305 K HA 0.259 4.574 4.320 -0.008 0.000 0.204 305 K C 2.251 178.669 176.600 -0.303 0.000 1.048 305 K CA 2.347 58.502 56.287 -0.221 0.000 0.940 305 K CB -0.510 31.756 32.500 -0.389 0.000 0.729 305 K HN 0.639 nan 8.250 nan 0.000 0.451 306 F N 1.629 121.511 119.950 -0.114 0.000 2.802 306 F HA 0.085 4.609 4.527 -0.005 0.000 0.300 306 F C 0.962 176.696 175.800 -0.110 0.000 1.168 306 F CA 0.143 58.005 58.000 -0.230 0.000 1.433 306 F CB -0.475 38.126 39.000 -0.666 0.000 1.115 306 F HN -0.106 nan 8.300 nan 0.000 0.582 307 T N 2.068 116.732 114.554 0.182 0.000 2.831 307 T HA 0.132 4.477 4.350 -0.008 0.000 0.291 307 T C 0.176 174.968 174.700 0.153 0.000 0.981 307 T CA 0.051 62.318 62.100 0.277 0.000 1.174 307 T CB 0.586 69.607 68.868 0.256 0.000 0.929 307 T HN -0.242 nan 8.240 nan 0.000 0.532 308 V N 5.255 125.258 119.914 0.147 0.000 2.333 308 V HA 0.257 4.373 4.120 -0.008 0.000 0.274 308 V C 1.378 177.502 176.094 0.049 0.000 1.028 308 V CA -0.469 61.855 62.300 0.039 0.000 0.851 308 V CB 1.036 32.827 31.823 -0.055 0.000 1.000 308 V HN 1.107 nan 8.190 nan 0.000 0.456 309 T N -0.146 114.417 114.554 0.015 0.000 3.186 309 T HA 0.337 4.682 4.350 -0.008 0.000 0.257 309 T C 0.420 175.061 174.700 -0.099 0.000 1.029 309 T CA 0.292 62.394 62.100 0.002 0.000 0.916 309 T CB -0.049 68.828 68.868 0.015 0.000 1.041 309 T HN 0.774 nan 8.240 nan 0.000 0.562 310 S N 0.000 115.606 115.700 -0.157 0.000 2.498 310 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 310 S CA 0.000 57.997 58.200 -0.339 0.000 1.107 310 S CB 0.000 62.990 63.200 -0.350 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517