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 1vrr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIVEVYSHL NGLEYIQVHL PHIWEEIQEI IVSIDAEACR TKESKEKTKQ DATA SEQUENCE GQILYSPVAL NEAFKEKLEA KGWKESRTNY YVTADPKLIR ETLSLEPEEQ DATA SEQUENCE KKVIEAAGKE ALKSYNQTDF VKDRVAIEVQ FGKYSFVAYD LFVKHMAFYV DATA SEQUENCE SDKIDVGVEI LPMKELSKEM SSGISYYEGE LYNVIRQGRG VPAVPLVLIG DATA SEQUENCE IAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 0.558 121.052 120.500 -0.011 0.000 2.621 2 R HA 0.706 5.048 4.340 0.004 0.000 0.292 2 R C -1.603 174.685 176.300 -0.020 0.000 0.969 2 R CA -0.766 55.321 56.100 -0.022 0.000 0.887 2 R CB 1.243 31.529 30.300 -0.023 0.000 1.180 2 R HN 0.504 nan 8.270 nan 0.000 0.450 3 I N 4.000 124.551 120.570 -0.030 0.000 2.453 3 I HA -0.035 4.137 4.170 0.004 0.000 0.300 3 I C 1.285 177.377 176.117 -0.041 0.000 1.159 3 I CA 0.108 61.392 61.300 -0.028 0.000 1.379 3 I CB 0.976 38.961 38.000 -0.024 0.000 1.460 3 I HN 0.576 nan 8.210 nan 0.000 0.601 4 V N 3.686 123.558 119.914 -0.070 0.000 2.379 4 V HA -0.034 4.088 4.120 0.004 0.000 0.245 4 V C 1.012 177.034 176.094 -0.120 0.000 1.044 4 V CA 1.352 63.601 62.300 -0.084 0.000 1.036 4 V CB -0.483 31.284 31.823 -0.094 0.000 0.664 4 V HN 0.607 nan 8.190 nan 0.000 0.453 5 E N -0.900 119.157 120.200 -0.238 0.000 2.317 5 E HA 0.646 4.998 4.350 0.004 0.000 0.270 5 E C -1.439 175.044 176.600 -0.195 0.000 0.885 5 E CA -0.348 55.873 56.400 -0.298 0.000 0.760 5 E CB 2.785 32.044 29.700 -0.735 0.000 1.227 5 E HN -0.050 nan 8.360 nan 0.000 0.434 6 V N 3.867 123.807 119.914 0.044 0.000 2.610 6 V HA 0.402 4.524 4.120 0.004 0.000 0.298 6 V C -1.975 174.292 176.094 0.288 0.000 1.067 6 V CA -0.623 61.789 62.300 0.186 0.000 0.894 6 V CB 1.265 33.215 31.823 0.212 0.000 1.015 6 V HN 0.643 nan 8.190 nan 0.000 0.432 7 Y N 4.955 125.382 120.300 0.212 0.000 2.377 7 Y HA 0.761 5.313 4.550 0.004 0.000 0.339 7 Y C -0.027 175.903 175.900 0.051 0.000 1.011 7 Y CA -0.464 57.720 58.100 0.140 0.000 1.093 7 Y CB 2.310 40.858 38.460 0.146 0.000 1.201 7 Y HN 0.634 nan 8.280 nan 0.000 0.455 8 S N 5.070 120.294 115.700 -0.794 0.000 2.498 8 S HA 0.271 4.743 4.470 0.004 0.000 0.324 8 S C -1.551 172.476 174.600 -0.955 0.000 1.071 8 S CA -0.447 57.339 58.200 -0.690 0.000 1.113 8 S CB -0.359 62.616 63.200 -0.376 0.000 0.976 8 S HN 0.819 nan 8.310 nan 0.000 0.462 9 H N 4.464 123.048 119.070 -0.810 0.000 2.527 9 H HA 0.431 4.989 4.556 0.004 0.000 0.321 9 H C 0.719 175.862 175.328 -0.307 0.000 1.087 9 H CA -0.212 55.541 56.048 -0.490 0.000 1.337 9 H CB 0.414 30.025 29.762 -0.251 0.000 1.440 9 H HN 0.801 nan 8.280 nan 0.000 0.490 10 L N 4.172 125.030 121.223 -0.608 0.000 3.833 10 L HA -0.425 3.918 4.340 0.004 0.000 0.447 10 L C -0.167 176.543 176.870 -0.266 0.000 1.213 10 L CA 1.054 55.635 54.840 -0.431 0.000 0.801 10 L CB -1.837 39.934 42.059 -0.480 0.000 1.676 10 L HN 1.009 nan 8.230 nan 0.000 0.883 11 N N -2.668 115.894 118.700 -0.230 0.000 2.735 11 N HA -0.211 4.532 4.740 0.004 0.000 0.248 11 N C 1.327 176.757 175.510 -0.134 0.000 1.083 11 N CA 0.502 53.459 53.050 -0.156 0.000 0.703 11 N CB -1.000 37.435 38.487 -0.086 0.000 1.005 11 N HN 0.715 nan 8.380 nan 0.000 0.550 12 G N 0.026 108.708 108.800 -0.196 0.000 2.422 12 G HA2 -0.183 3.779 3.960 0.004 0.000 0.218 12 G HA3 -0.183 3.779 3.960 0.004 0.000 0.218 12 G C 1.350 176.164 174.900 -0.143 0.000 1.146 12 G CA 0.983 45.982 45.100 -0.169 0.000 0.769 12 G HN 0.297 nan 8.290 nan 0.000 0.547 13 L N 1.039 122.119 121.223 -0.238 0.000 2.044 13 L HA 0.050 4.392 4.340 0.004 0.000 0.205 13 L C 2.739 179.452 176.870 -0.262 0.000 1.075 13 L CA 1.923 56.547 54.840 -0.361 0.000 0.747 13 L CB -0.484 41.292 42.059 -0.472 0.000 0.903 13 L HN 0.291 nan 8.230 nan 0.000 0.435 14 E N -0.918 119.183 120.200 -0.165 0.000 2.209 14 E HA -0.325 4.028 4.350 0.004 0.000 0.196 14 E C 2.130 178.708 176.600 -0.037 0.000 0.993 14 E CA 1.689 58.026 56.400 -0.105 0.000 0.819 14 E CB -1.162 28.496 29.700 -0.070 0.000 0.745 14 E HN 0.710 nan 8.360 nan 0.000 0.477 15 Y N 1.691 121.948 120.300 -0.071 0.000 2.163 15 Y HA -0.089 4.464 4.550 0.004 0.000 0.288 15 Y C 2.253 178.201 175.900 0.081 0.000 1.136 15 Y CA 1.337 59.468 58.100 0.052 0.000 1.147 15 Y CB -0.195 38.270 38.460 0.007 0.000 0.987 15 Y HN -0.130 nan 8.280 nan 0.000 0.509 16 I N 0.352 120.954 120.570 0.053 0.000 2.179 16 I HA -0.363 3.809 4.170 0.004 0.000 0.242 16 I C 2.393 178.442 176.117 -0.114 0.000 1.088 16 I CA 1.735 63.020 61.300 -0.025 0.000 1.357 16 I CB -0.623 37.361 38.000 -0.027 0.000 1.051 16 I HN 0.337 nan 8.210 nan 0.000 0.409 17 Q N 0.104 119.815 119.800 -0.148 0.000 2.152 17 Q HA -0.195 4.148 4.340 0.004 0.000 0.206 17 Q C 2.317 178.245 176.000 -0.119 0.000 0.985 17 Q CA 1.626 57.372 55.803 -0.096 0.000 0.863 17 Q CB -0.115 28.558 28.738 -0.108 0.000 0.904 17 Q HN 0.408 nan 8.270 nan 0.000 0.422 18 V N -0.741 119.043 119.914 -0.216 0.000 2.788 18 V HA -0.144 3.979 4.120 0.004 0.000 0.251 18 V C 0.940 176.720 176.094 -0.523 0.000 1.068 18 V CA 1.636 63.721 62.300 -0.358 0.000 1.090 18 V CB -0.209 31.340 31.823 -0.456 0.000 0.710 18 V HN 0.364 nan 8.190 nan 0.000 0.467 19 H N -1.099 117.776 119.070 -0.325 0.000 2.729 19 H HA 0.412 4.970 4.556 0.004 0.000 0.263 19 H C 0.704 175.939 175.328 -0.156 0.000 0.961 19 H CA 0.372 56.247 56.048 -0.289 0.000 1.217 19 H CB 0.521 29.968 29.762 -0.526 0.000 1.447 19 H HN 0.230 nan 8.280 nan 0.000 0.496 20 L N 1.638 122.820 121.223 -0.068 0.000 3.025 20 L HA 0.231 4.573 4.340 0.004 0.000 0.307 20 L C -1.795 174.973 176.870 -0.170 0.000 1.303 20 L CA -0.866 53.890 54.840 -0.141 0.000 0.817 20 L CB 1.293 43.250 42.059 -0.171 0.000 1.227 20 L HN 0.032 nan 8.230 nan 0.000 0.571 21 P HA -0.278 nan 4.420 nan 0.000 0.218 21 P C 1.290 178.659 177.300 0.116 0.000 1.150 21 P CA 1.846 64.993 63.100 0.079 0.000 0.841 21 P CB -0.181 31.570 31.700 0.085 0.000 0.784 22 H N -0.994 118.144 119.070 0.113 0.000 2.423 22 H HA -0.004 4.554 4.556 0.004 0.000 0.297 22 H C 1.953 177.378 175.328 0.162 0.000 1.075 22 H CA 0.538 56.651 56.048 0.108 0.000 1.342 22 H CB -0.904 28.898 29.762 0.067 0.000 1.395 22 H HN 0.059 nan 8.280 nan 0.000 0.530 23 I N 0.776 121.134 120.570 -0.353 0.000 2.226 23 I HA -0.272 3.900 4.170 0.004 0.000 0.245 23 I C 2.616 178.897 176.117 0.273 0.000 1.100 23 I CA 0.937 62.248 61.300 0.018 0.000 1.374 23 I CB -1.389 36.623 38.000 0.019 0.000 1.057 23 I HN 0.435 nan 8.210 nan 0.000 0.413 24 W N 1.908 123.208 121.300 0.000 0.000 2.338 24 W HA -0.288 4.374 4.660 0.004 0.000 0.304 24 W C 2.378 178.923 176.519 0.043 0.000 1.212 24 W CA 1.175 58.537 57.345 0.029 0.000 1.264 24 W CB 0.150 29.616 29.460 0.010 0.000 1.142 24 W HN 0.122 nan 8.180 nan 0.000 0.512 25 E N 0.469 120.691 120.200 0.038 0.000 2.023 25 E HA -0.305 4.048 4.350 0.004 0.000 0.196 25 E C 1.886 178.449 176.600 -0.061 0.000 1.003 25 E CA 2.166 58.512 56.400 -0.090 0.000 0.809 25 E CB -0.754 28.957 29.700 0.019 0.000 0.755 25 E HN 0.335 nan 8.360 nan 0.000 0.449 26 E N 0.146 120.390 120.200 0.074 0.000 2.068 26 E HA -0.265 4.088 4.350 0.004 0.000 0.207 26 E C 2.058 178.694 176.600 0.061 0.000 1.032 26 E CA 1.891 58.364 56.400 0.121 0.000 0.839 26 E CB -0.286 29.576 29.700 0.270 0.000 0.758 26 E HN 0.262 nan 8.360 nan 0.000 0.457 27 I N 0.413 121.029 120.570 0.076 0.000 2.163 27 I HA -0.340 3.832 4.170 0.004 0.000 0.243 27 I C 2.753 178.799 176.117 -0.118 0.000 1.085 27 I CA 1.563 62.864 61.300 0.002 0.000 1.347 27 I CB -0.381 37.697 38.000 0.130 0.000 1.044 27 I HN 0.279 nan 8.210 nan 0.000 0.408 28 Q N 0.469 120.088 119.800 -0.302 0.000 2.050 28 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 28 Q C 2.162 178.043 176.000 -0.197 0.000 0.980 28 Q CA 1.782 57.368 55.803 -0.361 0.000 0.840 28 Q CB -0.131 28.254 28.738 -0.588 0.000 0.898 28 Q HN 0.516 nan 8.270 nan 0.000 0.424 29 E N 0.539 120.646 120.200 -0.154 0.000 2.049 29 E HA -0.223 4.129 4.350 0.004 0.000 0.198 29 E C 2.031 178.576 176.600 -0.091 0.000 1.007 29 E CA 1.328 57.669 56.400 -0.099 0.000 0.809 29 E CB -0.259 29.406 29.700 -0.058 0.000 0.749 29 E HN 0.350 nan 8.360 nan 0.000 0.450 30 I N 1.069 121.592 120.570 -0.079 0.000 2.151 30 I HA -0.329 3.843 4.170 0.004 0.000 0.243 30 I C 2.448 178.469 176.117 -0.160 0.000 1.080 30 I CA 1.264 62.501 61.300 -0.105 0.000 1.339 30 I CB -0.407 37.540 38.000 -0.089 0.000 1.039 30 I HN 0.145 nan 8.210 nan 0.000 0.409 31 I N -0.184 120.323 120.570 -0.105 0.000 2.179 31 I HA -0.261 3.911 4.170 0.004 0.000 0.242 31 I C 2.627 178.679 176.117 -0.108 0.000 1.088 31 I CA 1.178 62.429 61.300 -0.082 0.000 1.357 31 I CB -0.443 37.567 38.000 0.017 0.000 1.051 31 I HN 0.081 nan 8.210 nan 0.000 0.409 32 V N 0.878 120.734 119.914 -0.096 0.000 2.594 32 V HA -0.250 3.873 4.120 0.004 0.000 0.253 32 V C 2.659 178.702 176.094 -0.085 0.000 1.069 32 V CA 2.345 64.596 62.300 -0.082 0.000 1.082 32 V CB -0.313 31.461 31.823 -0.081 0.000 0.680 32 V HN 0.649 nan 8.190 nan 0.000 0.469 33 S N -0.816 114.822 115.700 -0.104 0.000 2.436 33 S HA 0.082 4.554 4.470 0.004 0.000 0.228 33 S C 0.914 175.445 174.600 -0.115 0.000 1.014 33 S CA 0.245 58.386 58.200 -0.098 0.000 0.950 33 S CB -0.526 62.618 63.200 -0.094 0.000 0.784 33 S HN 0.496 nan 8.310 nan 0.000 0.504 34 I N 3.086 123.552 120.570 -0.174 0.000 2.618 34 I HA 0.065 4.237 4.170 0.004 0.000 0.284 34 I C 0.136 176.192 176.117 -0.101 0.000 1.146 34 I CA 0.060 61.247 61.300 -0.189 0.000 1.425 34 I CB 0.390 38.174 38.000 -0.358 0.000 1.383 34 I HN 0.257 nan 8.210 nan 0.000 0.562 35 D N 6.645 127.006 120.400 -0.065 0.000 2.441 35 D HA 0.236 4.879 4.640 0.004 0.000 0.221 35 D C 0.782 177.092 176.300 0.017 0.000 1.156 35 D CA -0.177 53.812 54.000 -0.019 0.000 0.896 35 D CB 1.532 42.322 40.800 -0.016 0.000 1.028 35 D HN 0.670 nan 8.370 nan 0.000 0.509 36 A N 3.985 126.839 122.820 0.056 0.000 1.933 36 A HA -0.211 4.112 4.320 0.004 0.000 0.218 36 A C 1.908 179.641 177.584 0.247 0.000 1.175 36 A CA 1.353 53.484 52.037 0.156 0.000 0.628 36 A CB -0.257 18.828 19.000 0.142 0.000 0.814 36 A HN 0.564 nan 8.150 nan 0.000 0.444 37 E N 0.349 120.650 120.200 0.169 0.000 2.209 37 E HA -0.077 4.276 4.350 0.004 0.000 0.196 37 E C 1.805 178.398 176.600 -0.012 0.000 0.993 37 E CA 1.333 57.771 56.400 0.063 0.000 0.819 37 E CB -0.422 29.301 29.700 0.038 0.000 0.745 37 E HN 0.508 nan 8.360 nan 0.000 0.477 38 A N -0.858 121.967 122.820 0.008 0.000 2.119 38 A HA -0.065 4.258 4.320 0.004 0.000 0.216 38 A C 1.950 179.525 177.584 -0.015 0.000 1.152 38 A CA 0.961 52.990 52.037 -0.013 0.000 0.708 38 A CB -0.361 18.632 19.000 -0.010 0.000 0.805 38 A HN 0.422 nan 8.150 nan 0.000 0.460 39 C N -0.850 118.458 119.300 0.013 0.000 2.754 39 C HA 0.277 4.739 4.460 0.004 0.000 0.276 39 C C 1.330 176.305 174.990 -0.024 0.000 1.264 39 C CA -0.455 58.575 59.018 0.019 0.000 1.700 39 C CB -1.665 26.113 27.740 0.064 0.000 1.885 39 C HN 0.509 nan 8.230 nan 0.000 0.607 40 R N 1.874 122.290 120.500 -0.140 0.000 3.266 40 R HA 0.106 4.449 4.340 0.004 0.000 0.224 40 R C 1.202 177.399 176.300 -0.172 0.000 1.525 40 R CA 0.506 56.422 56.100 -0.308 0.000 1.364 40 R CB -0.080 29.896 30.300 -0.539 0.000 1.276 40 R HN 0.631 nan 8.270 nan 0.000 0.660 41 T N -1.759 112.734 114.554 -0.102 0.000 2.954 41 T HA 0.106 4.459 4.350 0.004 0.000 0.252 41 T C 0.508 175.179 174.700 -0.049 0.000 0.983 41 T CA -0.369 61.691 62.100 -0.067 0.000 0.941 41 T CB 0.123 68.965 68.868 -0.043 0.000 1.141 41 T HN 0.145 nan 8.240 nan 0.000 0.500 42 K N 2.924 123.300 120.400 -0.040 0.000 2.379 42 K HA 0.158 4.481 4.320 0.004 0.000 0.284 42 K C -0.604 175.983 176.600 -0.022 0.000 1.044 42 K CA 0.166 56.440 56.287 -0.021 0.000 0.974 42 K CB 0.179 32.676 32.500 -0.006 0.000 0.962 42 K HN 0.352 nan 8.250 nan 0.000 0.474 43 E N 3.106 123.297 120.200 -0.016 0.000 2.014 43 E HA 0.068 4.420 4.350 0.004 0.000 0.275 43 E C -0.713 175.885 176.600 -0.003 0.000 0.997 43 E CA -0.440 55.952 56.400 -0.013 0.000 0.804 43 E CB 1.164 30.856 29.700 -0.014 0.000 1.090 43 E HN 0.630 nan 8.360 nan 0.000 0.401 44 S N 2.716 118.417 115.700 0.002 0.000 2.554 44 S HA -0.065 4.407 4.470 0.004 0.000 0.290 44 S C 0.701 175.307 174.600 0.009 0.000 1.309 44 S CA 0.485 58.692 58.200 0.011 0.000 1.047 44 S CB 0.382 63.593 63.200 0.017 0.000 0.828 44 S HN 0.484 nan 8.310 nan 0.000 0.509 45 K N 1.798 122.206 120.400 0.013 0.000 2.447 45 K HA 0.160 4.482 4.320 0.004 0.000 0.205 45 K C -0.221 176.387 176.600 0.013 0.000 1.059 45 K CA -0.116 56.178 56.287 0.011 0.000 1.065 45 K CB 0.550 33.055 32.500 0.010 0.000 0.885 45 K HN 0.667 nan 8.250 nan 0.000 0.545 46 E N 0.987 121.197 120.200 0.017 0.000 2.383 46 E HA 0.048 4.401 4.350 0.004 0.000 0.264 46 E C 1.247 177.856 176.600 0.015 0.000 1.050 46 E CA 0.016 56.428 56.400 0.019 0.000 0.896 46 E CB 0.561 30.276 29.700 0.025 0.000 0.982 46 E HN 0.094 nan 8.360 nan 0.000 0.424 47 K N 1.429 121.838 120.400 0.014 0.000 2.209 47 K HA -0.156 4.166 4.320 0.004 0.000 0.204 47 K C 2.038 178.645 176.600 0.011 0.000 1.048 47 K CA 2.208 58.502 56.287 0.011 0.000 0.940 47 K CB -1.158 31.348 32.500 0.011 0.000 0.729 47 K HN 0.716 nan 8.250 nan 0.000 0.451 48 T N -2.015 112.547 114.554 0.014 0.000 3.014 48 T HA 0.070 4.423 4.350 0.004 0.000 0.263 48 T C 1.614 176.322 174.700 0.013 0.000 1.078 48 T CA 1.068 63.176 62.100 0.013 0.000 1.135 48 T CB 0.056 68.933 68.868 0.015 0.000 0.895 48 T HN 0.498 nan 8.240 nan 0.000 0.480 49 K N 0.744 121.153 120.400 0.015 0.000 2.514 49 K HA 0.275 4.597 4.320 0.004 0.000 0.207 49 K C 0.098 176.704 176.600 0.010 0.000 1.035 49 K CA -0.400 55.896 56.287 0.014 0.000 1.113 49 K CB 0.408 32.920 32.500 0.021 0.000 0.846 49 K HN 0.208 nan 8.250 nan 0.000 0.491 50 Q N 1.024 120.829 119.800 0.008 0.000 2.658 50 Q HA -0.110 4.232 4.340 0.004 0.000 0.367 50 Q C 0.757 176.759 176.000 0.002 0.000 1.107 50 Q CA 1.668 57.474 55.803 0.005 0.000 1.128 50 Q CB -0.026 28.714 28.738 0.004 0.000 1.099 50 Q HN 0.565 nan 8.270 nan 0.000 0.418 51 G N 3.085 111.885 108.800 -0.000 0.000 2.366 51 G HA2 -0.327 3.635 3.960 0.004 0.000 0.299 51 G HA3 -0.327 3.635 3.960 0.004 0.000 0.299 51 G C -0.218 174.678 174.900 -0.006 0.000 1.020 51 G CA 0.707 45.804 45.100 -0.004 0.000 1.026 51 G HN 0.632 nan 8.290 nan 0.000 0.512 52 Q N -0.983 118.814 119.800 -0.006 0.000 2.387 52 Q HA 0.659 5.002 4.340 0.004 0.000 0.273 52 Q C -0.406 175.583 176.000 -0.017 0.000 1.089 52 Q CA -1.252 54.546 55.803 -0.008 0.000 0.824 52 Q CB 1.093 29.832 28.738 0.002 0.000 1.367 52 Q HN 0.160 nan 8.270 nan 0.000 0.443 53 I N 4.705 125.255 120.570 -0.033 0.000 2.328 53 I HA 0.310 4.482 4.170 0.004 0.000 0.287 53 I C -0.203 175.867 176.117 -0.078 0.000 1.012 53 I CA -0.170 61.094 61.300 -0.060 0.000 1.195 53 I CB 0.547 38.497 38.000 -0.083 0.000 1.350 53 I HN 0.563 nan 8.210 nan 0.000 0.464 54 L N 5.602 126.793 121.223 -0.053 0.000 2.376 54 L HA 0.478 4.820 4.340 0.004 0.000 0.267 54 L C -0.558 176.277 176.870 -0.059 0.000 1.035 54 L CA -1.112 53.722 54.840 -0.010 0.000 0.800 54 L CB 0.724 42.817 42.059 0.056 0.000 1.290 54 L HN 0.251 nan 8.230 nan 0.000 0.462 55 Y N -0.174 120.112 120.300 -0.024 0.000 2.309 55 Y HA 0.147 4.699 4.550 0.004 0.000 0.327 55 Y C 0.733 176.586 175.900 -0.079 0.000 1.172 55 Y CA 0.125 58.194 58.100 -0.051 0.000 1.280 55 Y CB 1.306 39.730 38.460 -0.059 0.000 1.234 55 Y HN 0.407 nan 8.280 nan 0.000 0.512 56 S N 5.310 121.037 115.700 0.044 0.000 2.452 56 S HA 0.224 4.696 4.470 0.004 0.000 0.284 56 S C -1.480 173.060 174.600 -0.100 0.000 1.171 56 S CA -1.728 56.461 58.200 -0.019 0.000 1.064 56 S CB 0.716 63.905 63.200 -0.018 0.000 0.967 56 S HN 0.511 nan 8.310 nan 0.000 0.484 57 P HA -0.082 nan 4.420 nan 0.000 0.218 57 P C 1.482 178.724 177.300 -0.096 0.000 1.149 57 P CA 0.790 63.750 63.100 -0.233 0.000 0.817 57 P CB 0.016 31.674 31.700 -0.071 0.000 0.785 58 V N 0.966 120.860 119.914 -0.034 0.000 2.358 58 V HA -0.206 3.916 4.120 0.004 0.000 0.246 58 V C 2.896 179.000 176.094 0.017 0.000 1.047 58 V CA 2.275 64.579 62.300 0.007 0.000 1.035 58 V CB -1.624 30.204 31.823 0.008 0.000 0.658 58 V HN 0.114 nan 8.190 nan 0.000 0.452 59 A N -0.291 122.527 122.820 -0.004 0.000 1.873 59 A HA -0.100 4.222 4.320 0.004 0.000 0.215 59 A C 2.191 179.791 177.584 0.026 0.000 1.186 59 A CA 1.544 53.587 52.037 0.009 0.000 0.616 59 A CB -0.555 18.444 19.000 -0.001 0.000 0.823 59 A HN 0.477 nan 8.150 nan 0.000 0.442 60 L N -0.477 120.736 121.223 -0.015 0.000 2.127 60 L HA -0.236 4.106 4.340 0.004 0.000 0.211 60 L C 2.322 179.360 176.870 0.280 0.000 1.089 60 L CA 1.661 56.527 54.840 0.045 0.000 0.757 60 L CB -0.596 41.306 42.059 -0.262 0.000 0.899 60 L HN 0.500 nan 8.230 nan 0.000 0.434 61 N N -0.528 118.292 118.700 0.200 0.000 2.135 61 N HA -0.167 4.575 4.740 0.004 0.000 0.186 61 N C 1.772 177.449 175.510 0.279 0.000 1.027 61 N CA 0.796 54.028 53.050 0.303 0.000 0.849 61 N CB 0.072 38.685 38.487 0.210 0.000 1.002 61 N HN 0.287 nan 8.380 nan 0.000 0.425 62 E N 0.435 120.737 120.200 0.169 0.000 2.118 62 E HA -0.204 4.148 4.350 0.004 0.000 0.195 62 E C 1.967 178.639 176.600 0.120 0.000 0.992 62 E CA 0.970 57.450 56.400 0.133 0.000 0.804 62 E CB -0.060 29.688 29.700 0.079 0.000 0.741 62 E HN 0.399 nan 8.360 nan 0.000 0.458 63 A N 0.511 123.384 122.820 0.089 0.000 1.877 63 A HA -0.176 4.146 4.320 0.004 0.000 0.216 63 A C 1.900 179.453 177.584 -0.052 0.000 1.186 63 A CA 1.197 53.225 52.037 -0.016 0.000 0.620 63 A CB -0.789 18.154 19.000 -0.095 0.000 0.822 63 A HN 0.205 nan 8.150 nan 0.000 0.443 64 F N -0.069 119.902 119.950 0.035 0.000 2.146 64 F HA -0.100 4.430 4.527 0.004 0.000 0.298 64 F C 2.336 178.104 175.800 -0.054 0.000 1.096 64 F CA 1.915 59.891 58.000 -0.040 0.000 1.275 64 F CB -0.090 38.897 39.000 -0.022 0.000 1.008 64 F HN 0.164 nan 8.300 nan 0.000 0.480 65 K N 0.649 121.248 120.400 0.331 0.000 1.978 65 K HA -0.279 4.044 4.320 0.004 0.000 0.214 65 K C 2.187 178.938 176.600 0.252 0.000 1.049 65 K CA 1.984 58.523 56.287 0.419 0.000 0.939 65 K CB -0.425 32.299 32.500 0.374 0.000 0.721 65 K HN 0.248 nan 8.250 nan 0.000 0.441 66 E N 0.468 120.765 120.200 0.163 0.000 2.068 66 E HA -0.281 4.071 4.350 0.004 0.000 0.207 66 E C 1.850 178.502 176.600 0.087 0.000 1.032 66 E CA 1.819 58.285 56.400 0.109 0.000 0.839 66 E CB 0.079 29.818 29.700 0.065 0.000 0.758 66 E HN 0.200 nan 8.360 nan 0.000 0.457 67 K N 0.236 120.658 120.400 0.036 0.000 2.002 67 K HA -0.153 4.169 4.320 0.004 0.000 0.209 67 K C 2.458 179.090 176.600 0.052 0.000 1.048 67 K CA 1.113 57.405 56.287 0.007 0.000 0.930 67 K CB -0.609 31.842 32.500 -0.083 0.000 0.714 67 K HN 0.292 nan 8.250 nan 0.000 0.438 68 L N 1.244 122.473 121.223 0.010 0.000 2.017 68 L HA -0.187 4.155 4.340 0.004 0.000 0.208 68 L C 2.466 179.532 176.870 0.327 0.000 1.073 68 L CA 1.341 56.199 54.840 0.030 0.000 0.745 68 L CB -0.347 41.424 42.059 -0.480 0.000 0.894 68 L HN 0.259 nan 8.230 nan 0.000 0.432 69 E N -0.116 120.273 120.200 0.315 0.000 2.077 69 E HA -0.234 4.118 4.350 0.004 0.000 0.193 69 E C 2.251 178.987 176.600 0.227 0.000 0.989 69 E CA 1.097 57.688 56.400 0.319 0.000 0.800 69 E CB -0.200 29.659 29.700 0.265 0.000 0.746 69 E HN 0.502 nan 8.360 nan 0.000 0.452 70 A N 1.220 124.145 122.820 0.176 0.000 2.024 70 A HA -0.183 4.139 4.320 0.004 0.000 0.220 70 A C 1.808 179.474 177.584 0.137 0.000 1.164 70 A CA 1.232 53.345 52.037 0.127 0.000 0.643 70 A CB -0.108 18.948 19.000 0.092 0.000 0.806 70 A HN -0.040 nan 8.150 nan 0.000 0.451 71 K N -1.616 118.909 120.400 0.210 0.000 2.404 71 K HA 0.194 4.516 4.320 0.004 0.000 0.194 71 K C 1.104 177.781 176.600 0.129 0.000 1.023 71 K CA 0.745 57.159 56.287 0.212 0.000 1.094 71 K CB 0.205 32.912 32.500 0.346 0.000 0.841 71 K HN 0.742 nan 8.250 nan 0.000 0.523 72 G N 0.671 109.549 108.800 0.130 0.000 2.179 72 G HA2 -0.190 3.772 3.960 0.004 0.000 0.220 72 G HA3 -0.190 3.772 3.960 0.004 0.000 0.220 72 G C -0.517 174.381 174.900 -0.002 0.000 0.990 72 G CA -0.475 44.635 45.100 0.016 0.000 0.646 72 G HN 0.192 nan 8.290 nan 0.000 0.517 73 W N 1.900 123.287 121.300 0.146 0.000 2.446 73 W HA 0.579 5.241 4.660 0.003 0.000 0.316 73 W C 0.563 177.218 176.519 0.227 0.000 1.376 73 W CA 0.574 58.042 57.345 0.205 0.000 1.300 73 W CB 0.418 30.040 29.460 0.271 0.000 1.351 73 W HN 0.535 nan 8.180 nan 0.000 0.530 74 K N 2.992 123.577 120.400 0.308 0.000 2.185 74 K HA 0.504 4.826 4.320 0.004 0.000 0.240 74 K C -0.012 176.689 176.600 0.167 0.000 0.983 74 K CA -0.872 55.535 56.287 0.200 0.000 0.873 74 K CB 0.782 33.343 32.500 0.101 0.000 1.118 74 K HN 0.626 nan 8.250 nan 0.000 0.441 75 E N -0.250 119.999 120.200 0.082 0.000 2.349 75 E HA 0.479 4.832 4.350 0.004 0.000 0.265 75 E C -0.494 176.139 176.600 0.055 0.000 1.064 75 E CA -0.573 55.847 56.400 0.033 0.000 0.886 75 E CB 1.478 31.170 29.700 -0.014 0.000 1.036 75 E HN 0.342 nan 8.360 nan 0.000 0.413 76 S N 1.136 116.887 115.700 0.085 0.000 2.547 76 S HA 0.472 4.944 4.470 0.004 0.000 0.281 76 S C -1.144 173.567 174.600 0.185 0.000 1.118 76 S CA -0.904 57.362 58.200 0.111 0.000 0.947 76 S CB 1.273 64.511 63.200 0.064 0.000 1.053 76 S HN 0.605 nan 8.310 nan 0.000 0.482 77 R N 2.215 122.801 120.500 0.144 0.000 2.574 77 R HA 0.621 4.964 4.340 0.004 0.000 0.288 77 R C -1.550 174.840 176.300 0.149 0.000 1.004 77 R CA -0.392 55.789 56.100 0.135 0.000 0.895 77 R CB 1.713 32.017 30.300 0.007 0.000 1.191 77 R HN 0.640 nan 8.270 nan 0.000 0.444 78 T N 2.728 117.401 114.554 0.198 0.000 2.791 78 T HA 0.373 4.726 4.350 0.004 0.000 0.288 78 T C -0.702 174.106 174.700 0.179 0.000 0.999 78 T CA -0.890 61.340 62.100 0.217 0.000 0.952 78 T CB 0.914 69.958 68.868 0.293 0.000 0.938 78 T HN 0.581 nan 8.240 nan 0.000 0.444 79 N N 2.353 121.111 118.700 0.097 0.000 2.487 79 N HA 0.707 5.450 4.740 0.004 0.000 0.292 79 N C -0.897 174.664 175.510 0.084 0.000 1.108 79 N CA -0.728 52.300 53.050 -0.037 0.000 0.956 79 N CB 1.018 39.461 38.487 -0.073 0.000 1.176 79 N HN 0.790 nan 8.380 nan 0.000 0.484 80 Y N -1.905 118.387 120.300 -0.014 0.000 2.750 80 Y HA 0.563 5.115 4.550 0.003 0.000 0.335 80 Y C -2.004 173.834 175.900 -0.103 0.000 1.252 80 Y CA -1.394 56.725 58.100 0.033 0.000 1.064 80 Y CB 0.723 39.217 38.460 0.057 0.000 1.321 80 Y HN 0.375 nan 8.280 nan 0.000 0.451 81 Y N 1.189 121.666 120.300 0.296 0.000 2.446 81 Y HA 0.672 5.223 4.550 0.001 0.000 0.345 81 Y C -0.033 175.995 175.900 0.214 0.000 0.984 81 Y CA -1.102 57.109 58.100 0.186 0.000 1.058 81 Y CB 2.336 40.858 38.460 0.102 0.000 1.220 81 Y HN 0.695 nan 8.280 nan 0.000 0.455 82 V N -0.602 119.490 119.914 0.297 0.000 2.919 82 V HA 0.941 5.063 4.120 0.004 0.000 0.316 82 V C -0.555 175.629 176.094 0.148 0.000 1.077 82 V CA -0.472 61.949 62.300 0.201 0.000 0.977 82 V CB 1.781 33.706 31.823 0.171 0.000 1.039 82 V HN 0.789 nan 8.190 nan 0.000 0.441 83 T N 0.989 115.602 114.554 0.098 0.000 2.843 83 T HA 0.694 5.047 4.350 0.004 0.000 0.302 83 T C 0.901 175.628 174.700 0.045 0.000 1.232 83 T CA 0.268 62.410 62.100 0.070 0.000 1.009 83 T CB 1.806 70.710 68.868 0.061 0.000 1.254 83 T HN 1.443 nan 8.240 nan 0.000 0.504 84 A N 1.209 124.049 122.820 0.033 0.000 1.969 84 A HA 0.117 4.439 4.320 0.004 0.000 0.218 84 A C 0.953 178.546 177.584 0.015 0.000 1.169 84 A CA 1.100 53.150 52.037 0.021 0.000 0.635 84 A CB -0.454 18.556 19.000 0.017 0.000 0.810 84 A HN 0.747 nan 8.150 nan 0.000 0.445 85 D N -0.374 120.035 120.400 0.016 0.000 2.317 85 D HA 0.179 4.821 4.640 0.004 0.000 0.252 85 D C -1.424 174.881 176.300 0.009 0.000 1.174 85 D CA -2.068 51.938 54.000 0.010 0.000 0.866 85 D CB 1.355 42.160 40.800 0.009 0.000 1.127 85 D HN 0.083 nan 8.370 nan 0.000 0.467 86 P HA -0.143 nan 4.420 nan 0.000 0.217 86 P C 0.920 178.221 177.300 0.000 0.000 1.150 86 P CA 1.047 64.147 63.100 0.001 0.000 0.832 86 P CB 0.489 32.187 31.700 -0.003 0.000 0.787 87 K N -0.867 119.533 120.400 0.001 0.000 2.211 87 K HA -0.077 4.245 4.320 0.004 0.000 0.203 87 K C 2.207 178.809 176.600 0.002 0.000 1.050 87 K CA 0.672 56.959 56.287 -0.000 0.000 0.945 87 K CB -0.525 31.974 32.500 -0.000 0.000 0.732 87 K HN 0.068 nan 8.250 nan 0.000 0.451 88 L N 1.185 122.412 121.223 0.006 0.000 2.072 88 L HA -0.094 4.249 4.340 0.004 0.000 0.205 88 L C 1.942 178.820 176.870 0.013 0.000 1.079 88 L CA 1.285 56.130 54.840 0.009 0.000 0.752 88 L CB -0.097 41.969 42.059 0.013 0.000 0.906 88 L HN 0.110 nan 8.230 nan 0.000 0.436 89 I N -0.898 119.680 120.570 0.014 0.000 2.226 89 I HA -0.315 3.857 4.170 0.004 0.000 0.245 89 I C 2.477 178.595 176.117 0.002 0.000 1.100 89 I CA 1.172 62.480 61.300 0.014 0.000 1.374 89 I CB -0.407 37.596 38.000 0.006 0.000 1.057 89 I HN 0.239 nan 8.210 nan 0.000 0.413 90 R N 0.945 121.443 120.500 -0.003 0.000 2.096 90 R HA -0.158 4.184 4.340 0.004 0.000 0.235 90 R C 2.321 178.619 176.300 -0.003 0.000 1.127 90 R CA 1.684 57.779 56.100 -0.007 0.000 0.968 90 R CB -0.784 29.511 30.300 -0.007 0.000 0.861 90 R HN 0.487 nan 8.270 nan 0.000 0.440 91 E N 1.055 121.256 120.200 0.001 0.000 2.482 91 E HA -0.075 4.277 4.350 0.004 0.000 0.196 91 E C 1.591 178.195 176.600 0.007 0.000 1.047 91 E CA 1.256 57.657 56.400 0.002 0.000 0.869 91 E CB -0.398 29.302 29.700 0.002 0.000 0.836 91 E HN 0.598 nan 8.360 nan 0.000 0.520 92 T N -3.012 111.549 114.554 0.012 0.000 3.044 92 T HA 0.282 4.634 4.350 0.004 0.000 0.260 92 T C 1.930 176.648 174.700 0.029 0.000 1.019 92 T CA 0.151 62.266 62.100 0.024 0.000 0.921 92 T CB -0.191 68.700 68.868 0.039 0.000 1.053 92 T HN 0.276 nan 8.240 nan 0.000 0.533 93 L N 2.150 123.379 121.223 0.010 0.000 2.127 93 L HA -0.057 4.286 4.340 0.004 0.000 0.211 93 L C 2.975 179.851 176.870 0.010 0.000 1.089 93 L CA 1.670 56.509 54.840 -0.002 0.000 0.757 93 L CB -0.550 41.495 42.059 -0.022 0.000 0.899 93 L HN 0.494 nan 8.230 nan 0.000 0.434 94 S N -1.124 114.583 115.700 0.012 0.000 2.501 94 S HA 0.150 4.622 4.470 0.004 0.000 0.220 94 S C 0.912 175.527 174.600 0.026 0.000 0.997 94 S CA -0.310 57.899 58.200 0.015 0.000 0.919 94 S CB -0.334 62.870 63.200 0.007 0.000 0.778 94 S HN 0.178 nan 8.310 nan 0.000 0.523 95 L N 1.641 122.883 121.223 0.031 0.000 2.475 95 L HA 0.344 4.687 4.340 0.004 0.000 0.250 95 L C 0.692 177.596 176.870 0.057 0.000 1.224 95 L CA -0.553 54.309 54.840 0.036 0.000 0.821 95 L CB 0.177 42.253 42.059 0.029 0.000 1.141 95 L HN 0.177 nan 8.230 nan 0.000 0.494 96 E N 0.624 120.857 120.200 0.056 0.000 2.318 96 E HA 0.173 4.525 4.350 0.004 0.000 0.265 96 E C -1.702 174.962 176.600 0.106 0.000 1.069 96 E CA -1.855 54.591 56.400 0.076 0.000 0.893 96 E CB 0.684 30.418 29.700 0.056 0.000 1.076 96 E HN 0.265 nan 8.360 nan 0.000 0.414 97 P HA -0.292 nan 4.420 nan 0.000 0.210 97 P C 1.351 178.759 177.300 0.179 0.000 1.151 97 P CA 3.062 66.324 63.100 0.270 0.000 0.949 97 P CB 0.103 31.956 31.700 0.255 0.000 0.786 98 E N -0.205 120.063 120.200 0.113 0.000 2.114 98 E HA -0.332 4.020 4.350 0.004 0.000 0.199 98 E C 1.973 178.534 176.600 -0.064 0.000 1.008 98 E CA 2.121 58.525 56.400 0.006 0.000 0.810 98 E CB -1.674 28.040 29.700 0.024 0.000 0.739 98 E HN 0.371 nan 8.360 nan 0.000 0.456 99 E N 0.099 120.288 120.200 -0.017 0.000 2.106 99 E HA -0.144 4.208 4.350 0.004 0.000 0.192 99 E C 2.314 178.885 176.600 -0.048 0.000 0.984 99 E CA 1.501 57.886 56.400 -0.026 0.000 0.806 99 E CB -0.105 29.597 29.700 0.004 0.000 0.750 99 E HN 0.754 nan 8.360 nan 0.000 0.458 100 Q N 0.142 119.922 119.800 -0.034 0.000 1.993 100 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 100 Q C 2.227 178.133 176.000 -0.156 0.000 0.984 100 Q CA 1.631 57.417 55.803 -0.029 0.000 0.837 100 Q CB -0.325 28.472 28.738 0.099 0.000 0.902 100 Q HN 0.137 nan 8.270 nan 0.000 0.423 101 K N 1.541 121.679 120.400 -0.437 0.000 2.089 101 K HA -0.270 4.053 4.320 0.004 0.000 0.210 101 K C 2.125 178.562 176.600 -0.271 0.000 1.048 101 K CA 1.731 57.654 56.287 -0.607 0.000 0.926 101 K CB -0.072 31.778 32.500 -1.084 0.000 0.714 101 K HN 0.016 nan 8.250 nan 0.000 0.448 102 K N 0.322 120.604 120.400 -0.197 0.000 2.009 102 K HA -0.135 4.188 4.320 0.004 0.000 0.210 102 K C 1.867 178.422 176.600 -0.074 0.000 1.049 102 K CA 1.802 58.023 56.287 -0.109 0.000 0.929 102 K CB -0.038 32.416 32.500 -0.078 0.000 0.714 102 K HN 0.064 nan 8.250 nan 0.000 0.440 103 V N 1.616 121.493 119.914 -0.061 0.000 2.626 103 V HA -0.220 3.902 4.120 0.004 0.000 0.252 103 V C 2.202 178.277 176.094 -0.031 0.000 1.067 103 V CA 1.480 63.759 62.300 -0.036 0.000 1.081 103 V CB -0.387 31.422 31.823 -0.022 0.000 0.686 103 V HN 0.317 nan 8.190 nan 0.000 0.468 104 I N -0.077 120.467 120.570 -0.042 0.000 2.162 104 I HA -0.199 3.974 4.170 0.004 0.000 0.238 104 I C 2.534 178.637 176.117 -0.024 0.000 1.076 104 I CA 1.615 62.901 61.300 -0.024 0.000 1.353 104 I CB -0.446 37.543 38.000 -0.018 0.000 1.063 104 I HN 0.270 nan 8.210 nan 0.000 0.408 105 E N 1.036 121.211 120.200 -0.042 0.000 2.153 105 E HA -0.146 4.206 4.350 0.004 0.000 0.194 105 E C 1.638 178.224 176.600 -0.023 0.000 0.988 105 E CA 0.967 57.349 56.400 -0.031 0.000 0.811 105 E CB -0.123 29.551 29.700 -0.044 0.000 0.746 105 E HN 0.459 nan 8.360 nan 0.000 0.466 106 A N 0.132 122.936 122.820 -0.027 0.000 2.305 106 A HA 0.292 4.614 4.320 0.004 0.000 0.236 106 A C 0.992 178.568 177.584 -0.013 0.000 1.392 106 A CA 0.850 52.876 52.037 -0.020 0.000 1.205 106 A CB -0.400 18.587 19.000 -0.022 0.000 0.881 106 A HN 0.215 nan 8.150 nan 0.000 0.558 107 A N -2.307 120.507 122.820 -0.010 0.000 2.504 107 A HA 0.470 4.792 4.320 0.004 0.000 0.233 107 A C 1.360 178.942 177.584 -0.003 0.000 1.079 107 A CA 0.652 52.686 52.037 -0.006 0.000 1.080 107 A CB -0.712 18.285 19.000 -0.004 0.000 1.144 107 A HN 1.950 nan 8.150 nan 0.000 0.491 108 G N -0.084 108.714 108.800 -0.004 0.000 2.168 108 G HA2 -0.278 3.684 3.960 0.004 0.000 0.263 108 G HA3 -0.278 3.684 3.960 0.004 0.000 0.263 108 G C 0.210 175.112 174.900 0.003 0.000 0.977 108 G CA 1.083 46.182 45.100 -0.001 0.000 0.659 108 G HN 0.571 nan 8.290 nan 0.000 0.533 109 K N 0.542 120.944 120.400 0.004 0.000 2.087 109 K HA 0.614 4.936 4.320 0.004 0.000 0.255 109 K C 0.455 177.064 176.600 0.015 0.000 0.988 109 K CA -0.664 55.630 56.287 0.010 0.000 0.915 109 K CB 0.900 33.407 32.500 0.013 0.000 1.043 109 K HN 0.359 nan 8.250 nan 0.000 0.457 110 E N 0.425 120.640 120.200 0.025 0.000 2.301 110 E HA 0.479 4.831 4.350 0.004 0.000 0.275 110 E C -1.223 175.412 176.600 0.059 0.000 1.030 110 E CA -0.703 55.719 56.400 0.036 0.000 0.852 110 E CB 1.044 30.766 29.700 0.037 0.000 1.060 110 E HN 0.558 nan 8.360 nan 0.000 0.401 111 A N 5.578 128.446 122.820 0.080 0.000 2.273 111 A HA 0.443 4.765 4.320 0.004 0.000 0.315 111 A C -0.897 176.837 177.584 0.251 0.000 1.256 111 A CA -0.635 51.496 52.037 0.157 0.000 0.851 111 A CB 0.357 19.399 19.000 0.069 0.000 1.172 111 A HN 0.605 nan 8.150 nan 0.000 0.508 112 L N 2.619 123.983 121.223 0.236 0.000 2.280 112 L HA 0.510 4.853 4.340 0.004 0.000 0.287 112 L C 0.839 177.730 176.870 0.035 0.000 1.023 112 L CA -0.683 54.241 54.840 0.139 0.000 0.819 112 L CB 1.302 43.406 42.059 0.075 0.000 1.212 112 L HN 0.789 nan 8.230 nan 0.000 0.420 113 K N 2.157 122.479 120.400 -0.130 0.000 2.339 113 K HA 0.537 4.859 4.320 0.004 0.000 0.286 113 K C -0.117 176.291 176.600 -0.320 0.000 1.050 113 K CA -0.087 55.891 56.287 -0.515 0.000 0.956 113 K CB 1.481 33.711 32.500 -0.451 0.000 0.990 113 K HN 0.653 nan 8.250 nan 0.000 0.475 114 S N 0.649 116.081 115.700 -0.447 0.000 2.851 114 S HA 0.939 5.411 4.470 0.004 0.000 0.313 114 S C -1.493 172.729 174.600 -0.630 0.000 1.163 114 S CA 0.123 58.046 58.200 -0.462 0.000 0.850 114 S CB 0.749 63.710 63.200 -0.399 0.000 1.245 114 S HN 1.554 nan 8.310 nan 0.000 0.558 115 Y N -0.828 119.002 120.300 -0.783 0.000 2.851 115 Y HA 0.616 5.168 4.550 0.003 0.000 0.359 115 Y C -1.996 173.787 175.900 -0.194 0.000 1.231 115 Y CA -1.141 56.591 58.100 -0.614 0.000 1.106 115 Y CB 0.265 38.530 38.460 -0.325 0.000 1.409 115 Y HN 0.664 nan 8.280 nan 0.000 0.454 116 N N 0.887 119.728 118.700 0.235 0.000 2.310 116 N HA 0.493 5.236 4.740 0.004 0.000 0.292 116 N C -1.914 173.742 175.510 0.243 0.000 1.049 116 N CA -0.809 52.341 53.050 0.166 0.000 0.849 116 N CB 2.383 40.914 38.487 0.073 0.000 1.532 116 N HN 0.667 nan 8.380 nan 0.000 0.479 117 Q N 0.583 120.509 119.800 0.210 0.000 2.359 117 Q HA 0.720 5.062 4.340 0.004 0.000 0.275 117 Q C -1.481 174.592 176.000 0.120 0.000 1.082 117 Q CA -0.365 55.553 55.803 0.191 0.000 0.849 117 Q CB 1.860 30.726 28.738 0.214 0.000 1.377 117 Q HN 0.523 nan 8.270 nan 0.000 0.452 118 T N 2.661 117.290 114.554 0.126 0.000 3.842 118 T HA 0.143 4.495 4.350 0.004 0.000 0.336 118 T C -0.899 173.796 174.700 -0.008 0.000 0.900 118 T CA -0.598 61.566 62.100 0.108 0.000 1.022 118 T CB 0.691 69.756 68.868 0.327 0.000 1.068 118 T HN 0.619 nan 8.240 nan 0.000 0.464 119 D N 1.524 121.777 120.400 -0.245 0.000 2.263 119 D HA 0.019 4.661 4.640 0.004 0.000 0.208 119 D C 0.141 175.995 176.300 -0.742 0.000 0.971 119 D CA 1.291 54.924 54.000 -0.612 0.000 0.867 119 D CB 0.162 40.326 40.800 -1.061 0.000 0.929 119 D HN 0.519 nan 8.370 nan 0.000 0.492 120 F N -0.037 120.024 119.950 0.184 0.000 2.539 120 F HA 0.447 4.976 4.527 0.005 0.000 0.328 120 F C -0.345 175.679 175.800 0.374 0.000 1.148 120 F CA -0.997 57.166 58.000 0.271 0.000 0.940 120 F CB 2.024 41.097 39.000 0.122 0.000 1.194 120 F HN -0.445 nan 8.300 nan 0.000 0.438 121 V N 3.351 123.615 119.914 0.582 0.000 2.851 121 V HA 0.615 4.737 4.120 0.004 0.000 0.307 121 V C -0.813 175.431 176.094 0.249 0.000 1.129 121 V CA -1.019 61.522 62.300 0.402 0.000 0.932 121 V CB 2.441 34.323 31.823 0.097 0.000 1.024 121 V HN 0.740 nan 8.190 nan 0.000 0.426 122 K N 2.145 122.577 120.400 0.054 0.000 2.578 122 K HA 0.297 4.619 4.320 0.004 0.000 0.269 122 K C -0.950 175.522 176.600 -0.213 0.000 0.941 122 K CA -0.563 55.535 56.287 -0.315 0.000 0.847 122 K CB 2.019 33.889 32.500 -1.050 0.000 1.397 122 K HN 0.714 nan 8.250 nan 0.000 0.422 123 D N 3.197 123.504 120.400 -0.155 0.000 2.713 123 D HA -0.200 4.442 4.640 0.004 0.000 0.231 123 D C -0.707 175.599 176.300 0.010 0.000 1.173 123 D CA 1.560 55.527 54.000 -0.056 0.000 0.628 123 D CB -0.493 40.283 40.800 -0.040 0.000 1.033 123 D HN 0.719 nan 8.370 nan 0.000 0.419 124 R N -3.001 117.494 120.500 -0.008 0.000 3.332 124 R HA -0.183 4.159 4.340 0.004 0.000 0.263 124 R C -0.742 175.599 176.300 0.068 0.000 1.053 124 R CA 0.565 56.668 56.100 0.005 0.000 0.705 124 R CB -1.706 28.599 30.300 0.009 0.000 1.166 124 R HN 0.147 nan 8.270 nan 0.000 0.427 125 V N -0.313 119.683 119.914 0.137 0.000 2.760 125 V HA 0.814 4.936 4.120 0.004 0.000 0.309 125 V C -0.244 176.074 176.094 0.372 0.000 1.077 125 V CA -0.480 61.981 62.300 0.268 0.000 0.910 125 V CB 2.145 34.215 31.823 0.411 0.000 1.008 125 V HN 0.304 nan 8.190 nan 0.000 0.424 126 A N 5.443 128.469 122.820 0.344 0.000 2.330 126 A HA 0.898 5.220 4.320 0.004 0.000 0.313 126 A C -0.906 176.907 177.584 0.383 0.000 1.124 126 A CA -0.445 51.831 52.037 0.399 0.000 0.774 126 A CB 0.778 20.054 19.000 0.459 0.000 1.198 126 A HN 0.753 nan 8.150 nan 0.000 0.465 127 I N 1.851 122.604 120.570 0.305 0.000 2.412 127 I HA 0.376 4.549 4.170 0.004 0.000 0.296 127 I C -0.334 175.947 176.117 0.273 0.000 0.987 127 I CA -0.335 61.063 61.300 0.164 0.000 1.180 127 I CB 1.777 39.671 38.000 -0.177 0.000 1.340 127 I HN 0.571 nan 8.210 nan 0.000 0.455 128 E N 6.142 126.455 120.200 0.187 0.000 2.325 128 E HA 0.252 4.604 4.350 0.004 0.000 0.248 128 E C -1.159 175.437 176.600 -0.007 0.000 0.912 128 E CA -0.495 55.991 56.400 0.143 0.000 0.782 128 E CB 2.370 32.161 29.700 0.152 0.000 1.264 128 E HN 0.226 nan 8.360 nan 0.000 0.417 129 V N 3.257 123.143 119.914 -0.047 0.000 2.405 129 V HA 0.056 4.178 4.120 0.004 0.000 0.264 129 V C 0.287 176.243 176.094 -0.230 0.000 1.048 129 V CA -0.236 61.882 62.300 -0.305 0.000 0.966 129 V CB 0.832 32.425 31.823 -0.382 0.000 1.015 129 V HN 0.445 nan 8.190 nan 0.000 0.477 130 Q N 4.506 124.083 119.800 -0.371 0.000 2.462 130 Q HA 0.444 4.786 4.340 0.004 0.000 0.247 130 Q C -0.755 175.036 176.000 -0.347 0.000 1.044 130 Q CA -0.070 55.586 55.803 -0.245 0.000 0.803 130 Q CB 0.523 29.203 28.738 -0.096 0.000 1.190 130 Q HN 0.653 nan 8.270 nan 0.000 0.507 131 F N 1.400 121.334 119.950 -0.025 0.000 2.850 131 F HA 0.522 5.051 4.527 0.003 0.000 0.306 131 F C 1.006 176.800 175.800 -0.010 0.000 1.162 131 F CA -0.450 57.553 58.000 0.005 0.000 1.327 131 F CB 1.067 40.077 39.000 0.015 0.000 0.953 131 F HN 0.544 nan 8.300 nan 0.000 0.507 132 G N -0.566 108.276 108.800 0.071 0.000 2.820 132 G HA2 0.268 4.230 3.960 0.004 0.000 0.291 132 G HA3 0.268 4.230 3.960 0.004 0.000 0.291 132 G C -0.653 174.306 174.900 0.097 0.000 1.323 132 G CA -0.734 44.357 45.100 -0.015 0.000 1.055 132 G HN -0.202 nan 8.290 nan 0.000 0.520 133 K N 0.698 121.175 120.400 0.127 0.000 2.477 133 K HA -0.108 4.214 4.320 0.004 0.000 0.275 133 K C 1.473 178.181 176.600 0.179 0.000 1.054 133 K CA 0.138 56.531 56.287 0.177 0.000 1.135 133 K CB -0.208 32.382 32.500 0.150 0.000 0.854 133 K HN 0.641 nan 8.250 nan 0.000 0.484 134 Y N 1.832 122.213 120.300 0.134 0.000 2.264 134 Y HA -0.346 4.207 4.550 0.005 0.000 0.282 134 Y C 1.664 177.618 175.900 0.091 0.000 1.204 134 Y CA 1.797 59.950 58.100 0.088 0.000 1.228 134 Y CB -0.881 37.595 38.460 0.027 0.000 0.971 134 Y HN 0.549 nan 8.280 nan 0.000 0.538 135 S N -0.696 114.727 115.700 -0.463 0.000 2.442 135 S HA -0.188 4.284 4.470 0.004 0.000 0.236 135 S C 1.550 176.081 174.600 -0.115 0.000 1.007 135 S CA 0.952 58.944 58.200 -0.347 0.000 0.965 135 S CB -1.244 61.651 63.200 -0.509 0.000 0.773 135 S HN 0.473 nan 8.310 nan 0.000 0.504 136 F N 1.695 121.604 119.950 -0.069 0.000 2.451 136 F HA 0.019 4.548 4.527 0.003 0.000 0.299 136 F C 2.302 178.173 175.800 0.119 0.000 1.101 136 F CA 0.444 58.469 58.000 0.041 0.000 1.436 136 F CB -0.327 38.685 39.000 0.020 0.000 1.074 136 F HN 0.076 nan 8.300 nan 0.000 0.553 137 V N -0.555 119.503 119.914 0.240 0.000 2.379 137 V HA -0.255 3.868 4.120 0.004 0.000 0.245 137 V C 2.511 178.717 176.094 0.187 0.000 1.044 137 V CA 1.706 64.113 62.300 0.178 0.000 1.036 137 V CB -1.156 30.737 31.823 0.116 0.000 0.664 137 V HN 0.328 nan 8.190 nan 0.000 0.453 138 A N -1.093 121.851 122.820 0.207 0.000 1.969 138 A HA -0.228 4.094 4.320 0.004 0.000 0.218 138 A C 2.141 179.931 177.584 0.344 0.000 1.169 138 A CA 1.752 53.986 52.037 0.328 0.000 0.635 138 A CB -0.668 18.445 19.000 0.189 0.000 0.810 138 A HN 0.628 nan 8.150 nan 0.000 0.445 139 Y N 1.158 121.491 120.300 0.056 0.000 2.200 139 Y HA -0.173 4.380 4.550 0.004 0.000 0.290 139 Y C 1.807 177.725 175.900 0.031 0.000 1.137 139 Y CA 1.861 59.952 58.100 -0.015 0.000 1.163 139 Y CB -0.164 38.178 38.460 -0.197 0.000 0.988 139 Y HN 0.337 nan 8.280 nan 0.000 0.518 140 D N 0.152 120.623 120.400 0.118 0.000 2.097 140 D HA -0.186 4.456 4.640 0.004 0.000 0.195 140 D C 2.344 178.640 176.300 -0.007 0.000 0.989 140 D CA 1.666 55.655 54.000 -0.019 0.000 0.827 140 D CB -0.412 40.449 40.800 0.101 0.000 0.966 140 D HN 0.383 nan 8.370 nan 0.000 0.456 141 L N -0.680 120.579 121.223 0.060 0.000 2.023 141 L HA -0.094 4.249 4.340 0.004 0.000 0.205 141 L C 2.223 178.940 176.870 -0.255 0.000 1.073 141 L CA 0.980 55.764 54.840 -0.094 0.000 0.745 141 L CB -0.420 41.453 42.059 -0.309 0.000 0.900 141 L HN -0.021 nan 8.230 nan 0.000 0.435 142 F N -1.582 118.337 119.950 -0.052 0.000 2.743 142 F HA -0.005 4.524 4.527 0.004 0.000 0.297 142 F C 1.931 177.661 175.800 -0.117 0.000 1.131 142 F CA 0.277 58.238 58.000 -0.065 0.000 1.426 142 F CB -0.176 38.793 39.000 -0.051 0.000 1.116 142 F HN -0.205 nan 8.300 nan 0.000 0.583 143 V N -0.741 119.125 119.914 -0.080 0.000 2.840 143 V HA -0.025 4.097 4.120 0.004 0.000 0.234 143 V C 1.951 177.841 176.094 -0.341 0.000 1.159 143 V CA 0.779 62.925 62.300 -0.258 0.000 1.194 143 V CB -0.074 31.427 31.823 -0.536 0.000 0.971 143 V HN 0.019 nan 8.190 nan 0.000 0.494 144 K N -0.524 119.598 120.400 -0.464 0.000 1.975 144 K HA -0.055 4.267 4.320 0.004 0.000 0.210 144 K C 2.221 178.588 176.600 -0.389 0.000 1.041 144 K CA 1.397 57.375 56.287 -0.514 0.000 0.942 144 K CB -0.402 31.762 32.500 -0.561 0.000 0.729 144 K HN 0.412 nan 8.250 nan 0.000 0.439 145 H N 0.597 119.582 119.070 -0.142 0.000 2.353 145 H HA -0.158 4.400 4.556 0.004 0.000 0.298 145 H C 2.181 177.529 175.328 0.033 0.000 1.103 145 H CA 1.890 57.940 56.048 0.004 0.000 1.293 145 H CB -0.211 29.532 29.762 -0.032 0.000 1.372 145 H HN 0.142 nan 8.280 nan 0.000 0.501 146 M N 0.908 120.554 119.600 0.076 0.000 2.117 146 M HA -0.072 4.410 4.480 0.004 0.000 0.262 146 M C 2.470 178.821 176.300 0.086 0.000 1.065 146 M CA 1.620 56.973 55.300 0.089 0.000 1.114 146 M CB -0.504 32.110 32.600 0.023 0.000 1.361 146 M HN 0.199 nan 8.290 nan 0.000 0.408 147 A N -0.079 122.712 122.820 -0.049 0.000 1.851 147 A HA -0.176 4.146 4.320 0.004 0.000 0.216 147 A C 1.977 179.597 177.584 0.061 0.000 1.195 147 A CA 2.093 54.079 52.037 -0.086 0.000 0.622 147 A CB -1.394 17.447 19.000 -0.265 0.000 0.831 147 A HN 0.534 nan 8.150 nan 0.000 0.444 148 F N -1.533 118.443 119.950 0.043 0.000 2.120 148 F HA -0.178 4.352 4.527 0.004 0.000 0.300 148 F C 2.245 178.090 175.800 0.075 0.000 1.095 148 F CA 1.021 59.057 58.000 0.060 0.000 1.249 148 F CB -1.400 37.652 39.000 0.088 0.000 0.995 148 F HN 0.433 nan 8.300 nan 0.000 0.480 149 Y N 1.036 121.452 120.300 0.194 0.000 2.097 149 Y HA -0.247 4.305 4.550 0.003 0.000 0.282 149 Y C 2.632 178.555 175.900 0.039 0.000 1.152 149 Y CA 2.115 60.261 58.100 0.077 0.000 1.136 149 Y CB -0.901 37.581 38.460 0.035 0.000 0.975 149 Y HN -0.079 nan 8.280 nan 0.000 0.498 150 V N -2.529 117.363 119.914 -0.037 0.000 2.515 150 V HA -0.167 3.955 4.120 0.004 0.000 0.250 150 V C 1.945 177.976 176.094 -0.104 0.000 1.058 150 V CA 2.240 64.460 62.300 -0.133 0.000 1.064 150 V CB -1.176 30.631 31.823 -0.026 0.000 0.675 150 V HN 0.355 nan 8.190 nan 0.000 0.461 151 S N -0.116 115.576 115.700 -0.014 0.000 2.603 151 S HA -0.040 4.432 4.470 0.004 0.000 0.229 151 S C 1.049 175.637 174.600 -0.020 0.000 0.972 151 S CA 1.046 59.253 58.200 0.012 0.000 0.935 151 S CB -0.783 62.478 63.200 0.102 0.000 0.769 151 S HN 0.880 nan 8.310 nan 0.000 0.536 152 D N 0.293 120.641 120.400 -0.086 0.000 2.835 152 D HA -0.145 4.498 4.640 0.004 0.000 0.230 152 D C 0.529 176.795 176.300 -0.056 0.000 1.130 152 D CA 0.770 54.703 54.000 -0.111 0.000 0.738 152 D CB -1.031 39.710 40.800 -0.097 0.000 1.090 152 D HN 0.432 nan 8.370 nan 0.000 0.433 153 K N -0.416 119.973 120.400 -0.020 0.000 2.399 153 K HA 0.311 4.633 4.320 0.004 0.000 0.196 153 K C 1.228 177.766 176.600 -0.103 0.000 1.117 153 K CA 0.026 56.273 56.287 -0.067 0.000 0.965 153 K CB 1.307 33.756 32.500 -0.085 0.000 0.983 153 K HN 0.280 nan 8.250 nan 0.000 0.531 154 I N 0.142 120.706 120.570 -0.011 0.000 2.957 154 I HA 0.138 4.310 4.170 0.004 0.000 0.310 154 I C -0.718 175.443 176.117 0.073 0.000 1.063 154 I CA -0.371 60.949 61.300 0.034 0.000 1.033 154 I CB 2.155 40.249 38.000 0.157 0.000 1.230 154 I HN -0.073 nan 8.210 nan 0.000 0.447 155 D N 2.792 123.191 120.400 -0.002 0.000 2.498 155 D HA 0.242 4.885 4.640 0.004 0.000 0.223 155 D C -0.738 175.395 176.300 -0.279 0.000 1.125 155 D CA 0.584 54.482 54.000 -0.171 0.000 0.835 155 D CB 1.398 41.909 40.800 -0.482 0.000 1.086 155 D HN 0.156 nan 8.370 nan 0.000 0.510 156 V N -0.133 119.702 119.914 -0.133 0.000 2.915 156 V HA 0.630 4.752 4.120 0.004 0.000 0.282 156 V C -1.207 174.848 176.094 -0.065 0.000 1.445 156 V CA -0.527 61.671 62.300 -0.169 0.000 0.953 156 V CB 1.473 33.195 31.823 -0.168 0.000 1.140 156 V HN 0.029 nan 8.190 nan 0.000 0.440 157 G N 4.306 112.998 108.800 -0.181 0.000 2.367 157 G HA2 0.639 4.602 3.960 0.004 0.000 0.314 157 G HA3 0.639 4.602 3.960 0.004 0.000 0.314 157 G C -1.058 173.596 174.900 -0.411 0.000 1.130 157 G CA -0.559 44.345 45.100 -0.327 0.000 0.864 157 G HN 1.103 nan 8.290 nan 0.000 0.486 158 V N 1.451 121.243 119.914 -0.204 0.000 2.495 158 V HA 0.493 4.615 4.120 0.004 0.000 0.298 158 V C -0.490 175.581 176.094 -0.039 0.000 1.031 158 V CA -0.714 61.525 62.300 -0.102 0.000 0.871 158 V CB 1.664 33.488 31.823 0.003 0.000 0.988 158 V HN 0.832 nan 8.190 nan 0.000 0.432 159 E N 4.061 124.233 120.200 -0.046 0.000 2.216 159 E HA 0.572 4.924 4.350 0.004 0.000 0.260 159 E C -1.283 175.313 176.600 -0.008 0.000 0.880 159 E CA -0.302 56.110 56.400 0.021 0.000 0.765 159 E CB 1.432 31.144 29.700 0.019 0.000 1.174 159 E HN 0.618 nan 8.360 nan 0.000 0.417 160 I N 5.954 126.475 120.570 -0.082 0.000 2.321 160 I HA 0.359 4.531 4.170 0.004 0.000 0.291 160 I C -0.508 175.472 176.117 -0.230 0.000 0.998 160 I CA -0.567 60.648 61.300 -0.141 0.000 1.227 160 I CB 0.610 38.445 38.000 -0.275 0.000 1.368 160 I HN 0.401 nan 8.210 nan 0.000 0.466 161 L N 7.890 129.047 121.223 -0.110 0.000 2.333 161 L HA 0.645 4.987 4.340 0.004 0.000 0.263 161 L C -2.597 174.243 176.870 -0.050 0.000 1.014 161 L CA -1.959 52.805 54.840 -0.127 0.000 0.820 161 L CB 2.538 44.627 42.059 0.050 0.000 1.352 161 L HN 0.327 nan 8.230 nan 0.000 0.421 162 P HA 0.242 nan 4.420 nan 0.000 0.290 162 P C -0.944 176.456 177.300 0.166 0.000 1.276 162 P CA -0.556 62.617 63.100 0.120 0.000 0.808 162 P CB 1.270 33.126 31.700 0.260 0.000 0.966 163 M N 2.584 122.254 119.600 0.117 0.000 2.167 163 M HA 0.044 4.527 4.480 0.004 0.000 0.300 163 M C 1.765 178.149 176.300 0.139 0.000 1.171 163 M CA 0.106 55.489 55.300 0.139 0.000 1.171 163 M CB -0.172 32.449 32.600 0.034 0.000 1.396 163 M HN 0.336 nan 8.290 nan 0.000 0.466 164 K N 1.637 122.103 120.400 0.109 0.000 2.211 164 K HA -0.199 4.124 4.320 0.004 0.000 0.204 164 K C 1.474 178.044 176.600 -0.050 0.000 1.047 164 K CA 1.942 58.191 56.287 -0.063 0.000 0.935 164 K CB -0.108 32.237 32.500 -0.259 0.000 0.728 164 K HN 0.698 nan 8.250 nan 0.000 0.452 165 E N -0.662 119.528 120.200 -0.017 0.000 2.427 165 E HA -0.113 4.239 4.350 0.004 0.000 0.196 165 E C 1.663 178.256 176.600 -0.012 0.000 1.028 165 E CA 0.645 57.035 56.400 -0.016 0.000 0.864 165 E CB -0.108 29.584 29.700 -0.013 0.000 0.813 165 E HN 0.258 nan 8.360 nan 0.000 0.514 166 L N 1.296 122.513 121.223 -0.010 0.000 2.362 166 L HA 0.099 4.441 4.340 0.004 0.000 0.204 166 L C 2.188 179.068 176.870 0.017 0.000 1.060 166 L CA 1.616 56.420 54.840 -0.060 0.000 0.827 166 L CB -0.212 41.808 42.059 -0.065 0.000 1.027 166 L HN 0.178 nan 8.230 nan 0.000 0.474 167 S N -1.025 114.727 115.700 0.087 0.000 2.447 167 S HA -0.217 4.255 4.470 0.004 0.000 0.233 167 S C 1.984 176.639 174.600 0.091 0.000 1.006 167 S CA 1.090 59.371 58.200 0.135 0.000 0.957 167 S CB -0.698 62.627 63.200 0.207 0.000 0.773 167 S HN 0.508 nan 8.310 nan 0.000 0.507 168 K N 1.249 121.675 120.400 0.044 0.000 2.515 168 K HA 0.016 4.338 4.320 0.004 0.000 0.196 168 K C 0.743 177.380 176.600 0.062 0.000 1.038 168 K CA 0.942 57.243 56.287 0.024 0.000 0.967 168 K CB 0.020 32.513 32.500 -0.011 0.000 0.780 168 K HN 0.548 nan 8.250 nan 0.000 0.483 169 E N -0.036 120.225 120.200 0.102 0.000 2.812 169 E HA 0.162 4.514 4.350 0.004 0.000 0.211 169 E C -0.498 176.222 176.600 0.200 0.000 0.986 169 E CA -0.180 56.319 56.400 0.165 0.000 1.119 169 E CB 0.727 30.592 29.700 0.274 0.000 1.046 169 E HN 0.198 nan 8.360 nan 0.000 0.474 170 M N -0.022 119.666 119.600 0.147 0.000 2.761 170 M HA 0.394 4.877 4.480 0.004 0.000 0.305 170 M C 0.289 176.654 176.300 0.108 0.000 1.235 170 M CA -0.857 54.525 55.300 0.136 0.000 0.850 170 M CB 1.801 34.484 32.600 0.139 0.000 1.744 170 M HN -0.211 nan 8.290 nan 0.000 0.480 171 S N 0.853 116.609 115.700 0.093 0.000 2.572 171 S HA 0.053 4.525 4.470 0.004 0.000 0.267 171 S C 0.155 174.813 174.600 0.097 0.000 1.361 171 S CA -0.380 57.868 58.200 0.081 0.000 1.009 171 S CB 0.686 63.927 63.200 0.068 0.000 0.888 171 S HN 0.675 nan 8.310 nan 0.000 0.553 172 S N 0.090 115.841 115.700 0.086 0.000 2.580 172 S HA 0.416 4.888 4.470 0.004 0.000 0.266 172 S C 1.496 176.173 174.600 0.128 0.000 1.354 172 S CA 0.586 58.844 58.200 0.097 0.000 1.008 172 S CB -0.151 63.096 63.200 0.078 0.000 0.898 172 S HN 1.399 nan 8.310 nan 0.000 0.555 173 G N 2.132 111.030 108.800 0.162 0.000 2.241 173 G HA2 -0.220 3.742 3.960 0.004 0.000 0.244 173 G HA3 -0.220 3.742 3.960 0.004 0.000 0.244 173 G C 0.233 175.312 174.900 0.297 0.000 0.998 173 G CA 0.212 45.456 45.100 0.239 0.000 0.621 173 G HN 0.745 nan 8.290 nan 0.000 0.519 174 I N 2.634 123.343 120.570 0.232 0.000 2.575 174 I HA 0.376 4.548 4.170 0.004 0.000 0.285 174 I C 1.531 177.800 176.117 0.253 0.000 1.085 174 I CA 0.158 61.605 61.300 0.245 0.000 1.403 174 I CB 1.338 39.476 38.000 0.230 0.000 1.409 174 I HN 0.438 nan 8.210 nan 0.000 0.557 175 S N 5.906 121.747 115.700 0.236 0.000 2.617 175 S HA 0.368 4.840 4.470 0.004 0.000 0.259 175 S C -0.780 173.916 174.600 0.160 0.000 1.301 175 S CA -0.285 57.993 58.200 0.129 0.000 0.984 175 S CB 0.931 64.193 63.200 0.102 0.000 0.954 175 S HN 0.523 nan 8.310 nan 0.000 0.572 176 Y N -2.180 118.162 120.300 0.070 0.000 2.433 176 Y HA 0.491 5.043 4.550 0.004 0.000 0.337 176 Y C 0.575 176.538 175.900 0.105 0.000 1.026 176 Y CA -1.728 56.423 58.100 0.085 0.000 1.037 176 Y CB 0.048 38.545 38.460 0.061 0.000 1.245 176 Y HN 0.691 nan 8.280 nan 0.000 0.443 177 Y N 2.213 122.583 120.300 0.116 0.000 1.967 177 Y HA -0.406 4.146 4.550 0.004 0.000 0.255 177 Y C 1.924 177.862 175.900 0.063 0.000 1.197 177 Y CA 2.950 61.086 58.100 0.060 0.000 1.088 177 Y CB -0.097 38.411 38.460 0.079 0.000 0.917 177 Y HN 0.894 nan 8.280 nan 0.000 0.497 178 E N -0.167 120.280 120.200 0.411 0.000 2.095 178 E HA -0.295 4.057 4.350 0.004 0.000 0.212 178 E C 2.400 179.032 176.600 0.055 0.000 1.044 178 E CA 1.976 58.544 56.400 0.280 0.000 0.857 178 E CB -1.123 28.822 29.700 0.408 0.000 0.764 178 E HN 0.698 nan 8.360 nan 0.000 0.462 179 G N 0.640 109.395 108.800 -0.074 0.000 2.459 179 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 179 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 179 G C 1.357 176.116 174.900 -0.234 0.000 1.183 179 G CA 0.861 45.760 45.100 -0.334 0.000 0.776 179 G HN 0.112 nan 8.290 nan 0.000 0.552 180 E N 0.379 120.395 120.200 -0.307 0.000 2.118 180 E HA -0.081 4.271 4.350 0.004 0.000 0.195 180 E C 2.446 178.922 176.600 -0.206 0.000 0.992 180 E CA 0.236 56.522 56.400 -0.190 0.000 0.804 180 E CB -0.571 29.031 29.700 -0.164 0.000 0.741 180 E HN 0.429 nan 8.360 nan 0.000 0.458 181 L N -0.010 121.000 121.223 -0.354 0.000 2.042 181 L HA -0.256 4.086 4.340 0.004 0.000 0.210 181 L C 2.417 179.144 176.870 -0.238 0.000 1.076 181 L CA 1.614 56.195 54.840 -0.431 0.000 0.749 181 L CB -0.319 41.371 42.059 -0.614 0.000 0.893 181 L HN 0.147 nan 8.230 nan 0.000 0.432 182 Y N 1.210 121.369 120.300 -0.235 0.000 2.145 182 Y HA -0.311 4.241 4.550 0.004 0.000 0.286 182 Y C 2.310 178.141 175.900 -0.114 0.000 1.145 182 Y CA 2.405 60.415 58.100 -0.150 0.000 1.148 182 Y CB -0.486 37.913 38.460 -0.101 0.000 0.981 182 Y HN 0.322 nan 8.280 nan 0.000 0.507 183 N N -0.930 117.799 118.700 0.050 0.000 2.192 183 N HA -0.218 4.524 4.740 0.004 0.000 0.188 183 N C 1.616 177.115 175.510 -0.019 0.000 1.013 183 N CA 1.422 54.488 53.050 0.026 0.000 0.863 183 N CB -0.125 38.405 38.487 0.072 0.000 0.990 183 N HN 0.201 nan 8.380 nan 0.000 0.430 184 V N 0.899 120.759 119.914 -0.091 0.000 2.374 184 V HA -0.087 4.035 4.120 0.004 0.000 0.241 184 V C 2.079 178.085 176.094 -0.148 0.000 1.034 184 V CA 0.880 63.108 62.300 -0.120 0.000 1.037 184 V CB -0.233 31.441 31.823 -0.250 0.000 0.682 184 V HN 0.255 nan 8.190 nan 0.000 0.463 185 I N 0.739 121.163 120.570 -0.242 0.000 2.226 185 I HA -0.232 3.940 4.170 0.004 0.000 0.245 185 I C 2.623 178.581 176.117 -0.266 0.000 1.100 185 I CA 1.745 62.901 61.300 -0.241 0.000 1.374 185 I CB -1.244 36.577 38.000 -0.298 0.000 1.057 185 I HN 0.381 nan 8.210 nan 0.000 0.413 186 R N 1.964 122.201 120.500 -0.439 0.000 2.153 186 R HA -0.210 4.133 4.340 0.004 0.000 0.252 186 R C 1.182 177.361 176.300 -0.202 0.000 1.158 186 R CA 1.574 57.399 56.100 -0.457 0.000 0.975 186 R CB -0.207 29.769 30.300 -0.541 0.000 0.871 186 R HN 0.596 nan 8.270 nan 0.000 0.450 187 Q N 0.180 119.912 119.800 -0.114 0.000 2.901 187 Q HA 0.321 4.663 4.340 0.004 0.000 0.265 187 Q C 0.131 176.129 176.000 -0.002 0.000 1.263 187 Q CA -0.122 55.659 55.803 -0.038 0.000 1.088 187 Q CB 1.046 29.789 28.738 0.008 0.000 1.339 187 Q HN 0.431 nan 8.270 nan 0.000 0.546 188 G N 2.937 111.726 108.800 -0.019 0.000 2.601 188 G HA2 -0.379 3.583 3.960 0.004 0.000 0.261 188 G HA3 -0.379 3.583 3.960 0.004 0.000 0.261 188 G C -0.053 174.872 174.900 0.041 0.000 1.289 188 G CA 0.110 45.214 45.100 0.007 0.000 0.920 188 G HN 0.856 nan 8.290 nan 0.000 0.571 189 R N -0.954 119.580 120.500 0.057 0.000 2.688 189 R HA 0.568 4.911 4.340 0.004 0.000 0.396 189 R C 0.891 177.209 176.300 0.030 0.000 1.081 189 R CA 0.437 56.596 56.100 0.099 0.000 1.093 189 R CB 0.377 30.718 30.300 0.068 0.000 1.338 189 R HN 1.530 nan 8.270 nan 0.000 0.613 190 G N 0.327 109.164 108.800 0.062 0.000 4.399 190 G HA2 0.263 4.225 3.960 0.004 0.000 0.268 190 G HA3 0.263 4.225 3.960 0.004 0.000 0.268 190 G C -0.752 174.203 174.900 0.091 0.000 1.038 190 G CA 0.027 45.124 45.100 -0.004 0.000 0.811 190 G HN 0.077 nan 8.290 nan 0.000 0.408 191 V N 2.497 122.529 119.914 0.195 0.000 2.525 191 V HA 0.470 4.592 4.120 0.004 0.000 0.299 191 V C -2.216 173.953 176.094 0.125 0.000 1.034 191 V CA -1.836 60.573 62.300 0.181 0.000 0.863 191 V CB 2.716 34.638 31.823 0.164 0.000 0.999 191 V HN 0.097 nan 8.190 nan 0.000 0.423 192 P HA 0.232 nan 4.420 nan 0.000 0.274 192 P C -0.325 177.013 177.300 0.064 0.000 1.237 192 P CA -0.371 62.701 63.100 -0.047 0.000 0.793 192 P CB 1.305 32.754 31.700 -0.419 0.000 0.977 193 A N 1.735 124.576 122.820 0.036 0.000 3.091 193 A HA 0.396 4.718 4.320 0.004 0.000 0.264 193 A C -0.089 177.439 177.584 -0.093 0.000 1.673 193 A CA -0.229 51.812 52.037 0.006 0.000 1.362 193 A CB -1.094 17.938 19.000 0.054 0.000 1.137 193 A HN 0.401 nan 8.150 nan 0.000 0.617 194 V N 1.868 121.641 119.914 -0.235 0.000 2.711 194 V HA 0.474 4.596 4.120 0.004 0.000 0.304 194 V C -2.982 172.829 176.094 -0.471 0.000 1.097 194 V CA -2.081 59.841 62.300 -0.630 0.000 0.906 194 V CB 2.719 34.296 31.823 -0.411 0.000 1.015 194 V HN 0.417 nan 8.190 nan 0.000 0.427 195 P HA 0.347 nan 4.420 nan 0.000 0.264 195 P C -0.989 176.130 177.300 -0.301 0.000 1.193 195 P CA 0.424 63.289 63.100 -0.392 0.000 0.763 195 P CB 0.358 31.818 31.700 -0.400 0.000 0.810 196 L N 2.257 123.356 121.223 -0.207 0.000 2.409 196 L HA 0.635 4.977 4.340 0.004 0.000 0.255 196 L C -0.846 175.896 176.870 -0.212 0.000 1.027 196 L CA -1.236 53.468 54.840 -0.227 0.000 0.834 196 L CB 2.428 44.356 42.059 -0.219 0.000 1.426 196 L HN -0.055 nan 8.230 nan 0.000 0.411 197 V N 2.693 122.490 119.914 -0.196 0.000 2.445 197 V HA 0.348 4.470 4.120 0.004 0.000 0.283 197 V C -0.370 175.694 176.094 -0.049 0.000 1.014 197 V CA -0.306 61.902 62.300 -0.153 0.000 0.852 197 V CB 1.730 33.445 31.823 -0.180 0.000 1.021 197 V HN 0.445 nan 8.190 nan 0.000 0.435 198 L N 5.938 127.193 121.223 0.053 0.000 2.265 198 L HA 0.598 4.940 4.340 0.004 0.000 0.288 198 L C -0.478 176.581 176.870 0.314 0.000 1.058 198 L CA -0.179 54.766 54.840 0.174 0.000 0.809 198 L CB 1.133 43.319 42.059 0.211 0.000 1.179 198 L HN 0.463 nan 8.230 nan 0.000 0.429 199 I N 2.386 123.101 120.570 0.242 0.000 2.406 199 I HA 0.363 4.536 4.170 0.004 0.000 0.290 199 I C 0.524 176.704 176.117 0.106 0.000 0.999 199 I CA -0.349 61.055 61.300 0.174 0.000 1.124 199 I CB 1.968 40.054 38.000 0.143 0.000 1.289 199 I HN 0.651 nan 8.210 nan 0.000 0.441 200 G N 7.822 116.510 108.800 -0.187 0.000 3.428 200 G HA2 0.483 4.446 3.960 0.004 0.000 0.344 200 G HA3 0.483 4.446 3.960 0.004 0.000 0.344 200 G C 0.031 174.825 174.900 -0.177 0.000 1.256 200 G CA -0.378 44.548 45.100 -0.290 0.000 1.209 200 G HN 0.668 nan 8.290 nan 0.000 0.470 201 I N -0.327 120.220 120.570 -0.038 0.000 3.060 201 I HA 0.632 4.805 4.170 0.004 0.000 0.285 201 I C 0.571 176.696 176.117 0.014 0.000 1.190 201 I CA -0.309 60.996 61.300 0.010 0.000 1.363 201 I CB 1.664 39.726 38.000 0.104 0.000 1.396 201 I HN 0.331 nan 8.210 nan 0.000 0.607 202 A N 2.821 125.644 122.820 0.005 0.000 2.701 202 A HA 0.446 4.768 4.320 0.004 0.000 0.197 202 A C -2.628 174.923 177.584 -0.054 0.000 1.464 202 A CA -0.495 51.530 52.037 -0.020 0.000 1.393 202 A CB -1.162 17.826 19.000 -0.021 0.000 1.108 202 A HN 0.655 nan 8.150 nan 0.000 0.570 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 203 P CB 0.000 31.697 31.700 -0.004 0.000 0.726