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 3kp9_1_A DATA FIRST_RESID 16 DATA SEQUENCE QRHSRLILAI LAGLGSLLTA YLTYTKLTEQ PAAFcTGXXX SDLVLSSRWA DATA SEQUENCE EFLGIPTAAV GLLGFLGVLA LAVLPXXLPL VKRWRWPALF GLVSAMTAFE DATA SEQUENCE MYMLYLMVAV LRQFCMYCTT AIILVAGLGL VTVLGHRWLD GGKLAFSYIL DATA SEQUENCE VAFLTLVTTI GVYANQVPPP SPLAVGLAAH LRQIGGTMYG AYWcPHCQDQ DATA SEQUENCE KELFGAAFDQ VPYVEcSPNG PGTPQAQEcT EAGITSYPTW IINGRTYTGV DATA SEQUENCE RSLEALAVAS GYPL 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.039 176.000 0.065 0.000 1.003 16 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 16 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 17 R N -0.468 120.091 120.500 0.098 0.000 2.271 17 R HA 0.346 4.686 4.340 -0.000 0.000 0.117 17 R C -0.436 176.018 176.300 0.257 0.000 1.644 17 R CA -0.039 56.182 56.100 0.201 0.000 1.414 17 R CB 0.552 30.971 30.300 0.198 0.000 1.196 17 R HN 0.146 nan 8.270 nan 0.000 0.447 18 H N 0.001 119.097 119.070 0.044 0.000 2.691 18 H HA 0.457 5.013 4.556 -0.000 0.000 0.281 18 H C -1.389 173.973 175.328 0.057 0.000 1.121 18 H CA -0.318 55.768 56.048 0.064 0.000 1.254 18 H CB 1.405 31.209 29.762 0.071 0.000 1.390 18 H HN 0.116 nan 8.280 nan 0.000 0.491 19 S N 1.786 117.564 115.700 0.130 0.000 2.720 19 S HA 0.170 4.640 4.470 -0.000 0.000 0.278 19 S C 0.976 175.635 174.600 0.098 0.000 1.172 19 S CA -1.084 57.173 58.200 0.094 0.000 1.019 19 S CB 1.261 64.503 63.200 0.070 0.000 1.049 19 S HN 0.836 nan 8.310 nan 0.000 0.483 20 R N 2.203 122.767 120.500 0.107 0.000 2.299 20 R HA 0.210 4.550 4.340 -0.000 0.000 0.197 20 R C 1.476 177.832 176.300 0.094 0.000 0.971 20 R CA 0.330 56.510 56.100 0.133 0.000 1.030 20 R CB -0.307 30.088 30.300 0.159 0.000 0.932 20 R HN 0.517 nan 8.270 nan 0.000 0.477 21 L N 0.880 122.143 121.223 0.067 0.000 2.156 21 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 21 L C 2.044 178.944 176.870 0.050 0.000 1.095 21 L CA 1.290 56.161 54.840 0.051 0.000 0.770 21 L CB -0.073 42.009 42.059 0.038 0.000 0.914 21 L HN 0.221 nan 8.230 nan 0.000 0.439 22 I N -0.861 119.740 120.570 0.052 0.000 2.264 22 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 22 I C 2.232 178.381 176.117 0.053 0.000 1.111 22 I CA 1.241 62.568 61.300 0.045 0.000 1.382 22 I CB -0.195 37.830 38.000 0.041 0.000 1.060 22 I HN 0.331 nan 8.210 nan 0.000 0.418 23 L N 0.361 121.626 121.223 0.071 0.000 1.955 23 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 23 L C 2.936 179.852 176.870 0.075 0.000 1.072 23 L CA 1.597 56.487 54.840 0.083 0.000 0.755 23 L CB -1.065 41.057 42.059 0.105 0.000 0.888 23 L HN 0.233 nan 8.230 nan 0.000 0.432 24 A N 0.440 123.302 122.820 0.069 0.000 1.929 24 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 24 A C 2.195 179.800 177.584 0.035 0.000 1.211 24 A CA 2.386 54.456 52.037 0.055 0.000 0.657 24 A CB -1.005 18.023 19.000 0.047 0.000 0.827 24 A HN 0.406 nan 8.150 nan 0.000 0.462 25 I N -0.484 120.102 120.570 0.027 0.000 2.127 25 I HA -0.272 3.897 4.170 -0.000 0.000 0.241 25 I C 2.378 178.491 176.117 -0.007 0.000 1.075 25 I CA 1.394 62.699 61.300 0.008 0.000 1.334 25 I CB -0.316 37.690 38.000 0.009 0.000 1.040 25 I HN 0.314 nan 8.210 nan 0.000 0.405 26 L N 0.287 121.516 121.223 0.011 0.000 2.191 26 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 26 L C 2.701 179.555 176.870 -0.027 0.000 1.103 26 L CA 1.130 55.972 54.840 0.004 0.000 0.769 26 L CB -0.763 41.328 42.059 0.053 0.000 0.908 26 L HN 0.298 nan 8.230 nan 0.000 0.438 27 A N 0.214 123.048 122.820 0.022 0.000 1.968 27 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 27 A C 2.354 179.878 177.584 -0.098 0.000 1.169 27 A CA 1.278 53.337 52.037 0.036 0.000 0.638 27 A CB -0.862 18.208 19.000 0.117 0.000 0.812 27 A HN 0.408 nan 8.150 nan 0.000 0.446 28 G N 0.569 109.325 108.800 -0.073 0.000 2.604 28 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 28 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 28 G C 1.499 176.302 174.900 -0.161 0.000 1.265 28 G CA 1.186 46.234 45.100 -0.087 0.000 0.804 28 G HN 0.430 nan 8.290 nan 0.000 0.579 29 L N 1.079 122.208 121.223 -0.158 0.000 2.064 29 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 29 L C 3.159 179.812 176.870 -0.361 0.000 1.077 29 L CA 1.384 56.111 54.840 -0.188 0.000 0.766 29 L CB -1.065 40.916 42.059 -0.131 0.000 0.890 29 L HN 0.373 nan 8.230 nan 0.000 0.435 30 G N -1.170 107.225 108.800 -0.674 0.000 2.433 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 30 G C 1.772 175.974 174.900 -1.163 0.000 1.186 30 G CA 0.985 45.067 45.100 -1.697 0.000 0.779 30 G HN 0.324 nan 8.290 nan 0.000 0.543 31 S N -0.221 115.109 115.700 -0.617 0.000 2.351 31 S HA -0.119 4.350 4.470 -0.000 0.000 0.220 31 S C 2.289 176.820 174.600 -0.114 0.000 1.035 31 S CA 1.381 59.468 58.200 -0.187 0.000 1.031 31 S CB -0.418 62.741 63.200 -0.069 0.000 0.928 31 S HN 0.220 nan 8.310 nan 0.000 0.433 32 L N 2.096 123.249 121.223 -0.117 0.000 1.956 32 L HA -0.100 4.240 4.340 -0.000 0.000 0.216 32 L C 2.268 179.137 176.870 -0.002 0.000 1.073 32 L CA 2.198 57.008 54.840 -0.050 0.000 0.762 32 L CB -1.318 40.705 42.059 -0.061 0.000 0.889 32 L HN 0.495 nan 8.230 nan 0.000 0.433 33 L N -1.045 120.157 121.223 -0.034 0.000 2.010 33 L HA -0.268 4.072 4.340 -0.000 0.000 0.219 33 L C 2.368 179.291 176.870 0.087 0.000 1.077 33 L CA 2.810 57.672 54.840 0.037 0.000 0.773 33 L CB -1.629 40.447 42.059 0.029 0.000 0.892 33 L HN 0.396 nan 8.230 nan 0.000 0.436 34 T N -0.393 114.186 114.554 0.041 0.000 2.720 34 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 34 T C 1.861 176.611 174.700 0.083 0.000 1.037 34 T CA 1.559 63.717 62.100 0.095 0.000 1.144 34 T CB -0.502 68.473 68.868 0.178 0.000 0.864 34 T HN 0.646 nan 8.240 nan 0.000 0.444 35 A N -0.136 122.728 122.820 0.072 0.000 1.933 35 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 35 A C 2.023 179.671 177.584 0.106 0.000 1.175 35 A CA 1.633 53.712 52.037 0.070 0.000 0.628 35 A CB -0.928 18.098 19.000 0.044 0.000 0.814 35 A HN 0.655 nan 8.150 nan 0.000 0.444 36 Y N 0.933 121.233 120.300 0.000 0.000 2.070 36 Y HA -0.189 4.361 4.550 -0.000 0.000 0.279 36 Y C 1.959 177.859 175.900 0.000 0.000 1.134 36 Y CA 2.089 60.196 58.100 0.012 0.000 1.113 36 Y CB -0.468 37.958 38.460 -0.056 0.000 0.981 36 Y HN 0.214 nan 8.280 nan 0.000 0.487 37 L N -0.541 120.620 121.223 -0.104 0.000 2.261 37 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 37 L C 2.102 178.889 176.870 -0.138 0.000 1.114 37 L CA 1.545 56.260 54.840 -0.208 0.000 0.777 37 L CB -1.200 40.809 42.059 -0.084 0.000 0.910 37 L HN 0.289 nan 8.230 nan 0.000 0.440 38 T N -1.335 113.191 114.554 -0.046 0.000 2.737 38 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 38 T C 1.766 176.463 174.700 -0.005 0.000 1.038 38 T CA 1.303 63.402 62.100 -0.003 0.000 1.144 38 T CB -0.452 68.439 68.868 0.038 0.000 0.866 38 T HN 0.309 nan 8.240 nan 0.000 0.434 39 Y N 2.290 122.496 120.300 -0.157 0.000 2.293 39 Y HA -0.088 4.461 4.550 -0.000 0.000 0.291 39 Y C 2.420 178.188 175.900 -0.220 0.000 1.137 39 Y CA 0.930 58.931 58.100 -0.164 0.000 1.202 39 Y CB -0.936 37.431 38.460 -0.156 0.000 0.990 39 Y HN 0.103 nan 8.280 nan 0.000 0.537 40 T N 0.485 114.756 114.554 -0.472 0.000 2.569 40 T HA -0.245 4.105 4.350 -0.000 0.000 0.263 40 T C 1.869 176.392 174.700 -0.295 0.000 1.074 40 T CA 2.112 63.923 62.100 -0.483 0.000 1.176 40 T CB -0.352 68.227 68.868 -0.482 0.000 0.863 40 T HN 0.192 nan 8.240 nan 0.000 0.410 41 K N 0.385 120.676 120.400 -0.182 0.000 2.152 41 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 41 K C 2.184 178.730 176.600 -0.089 0.000 1.048 41 K CA 0.957 57.187 56.287 -0.095 0.000 0.933 41 K CB -0.283 32.196 32.500 -0.035 0.000 0.721 41 K HN 0.272 nan 8.250 nan 0.000 0.447 42 L N -0.174 120.984 121.223 -0.107 0.000 2.109 42 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 42 L C 2.361 179.158 176.870 -0.122 0.000 1.086 42 L CA 1.601 56.396 54.840 -0.076 0.000 0.760 42 L CB -0.512 41.536 42.059 -0.018 0.000 0.910 42 L HN 0.368 nan 8.230 nan 0.000 0.437 43 T N -4.213 110.192 114.554 -0.248 0.000 3.081 43 T HA 0.029 4.378 4.350 -0.000 0.000 0.255 43 T C 0.702 175.304 174.700 -0.163 0.000 1.113 43 T CA -0.355 61.595 62.100 -0.248 0.000 1.082 43 T CB -0.256 68.341 68.868 -0.452 0.000 0.939 43 T HN 0.192 nan 8.240 nan 0.000 0.506 44 E N 1.906 122.023 120.200 -0.140 0.000 2.892 44 E HA -0.096 4.254 4.350 -0.000 0.000 0.273 44 E C -0.261 176.316 176.600 -0.039 0.000 0.921 44 E CA 0.571 56.927 56.400 -0.072 0.000 0.968 44 E CB 0.225 29.900 29.700 -0.042 0.000 0.941 44 E HN 0.562 nan 8.360 nan 0.000 0.492 45 Q N 4.245 124.037 119.800 -0.013 0.000 2.421 45 Q HA 0.206 4.545 4.340 -0.000 0.000 0.242 45 Q C -1.897 174.115 176.000 0.021 0.000 1.024 45 Q CA -1.817 53.989 55.803 0.005 0.000 0.891 45 Q CB 0.742 29.492 28.738 0.020 0.000 1.222 45 Q HN 0.355 nan 8.270 nan 0.000 0.483 46 P HA 0.154 nan 4.420 nan 0.000 0.269 46 P C -1.120 176.145 177.300 -0.057 0.000 1.211 46 P CA -0.057 63.033 63.100 -0.016 0.000 0.781 46 P CB 0.807 32.482 31.700 -0.042 0.000 0.877 47 A N -0.124 122.621 122.820 -0.125 0.000 2.606 47 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 47 A C 0.225 177.421 177.584 -0.647 0.000 1.082 47 A CA -0.036 51.817 52.037 -0.307 0.000 0.685 47 A CB 1.195 20.188 19.000 -0.013 0.000 1.284 47 A HN 0.498 nan 8.150 nan 0.000 0.408 48 A N 0.510 122.858 122.820 -0.786 0.000 1.963 48 A HA 0.577 4.896 4.320 -0.000 0.000 0.211 48 A C 0.709 178.121 177.584 -0.285 0.000 1.380 48 A CA 0.869 52.531 52.037 -0.625 0.000 0.690 48 A CB -0.837 17.916 19.000 -0.412 0.000 1.060 48 A HN 1.512 nan 8.150 nan 0.000 0.498 49 F N -0.171 119.816 119.950 0.062 0.000 2.586 49 F HA 0.375 4.902 4.527 -0.000 0.000 0.335 49 F C 0.640 176.615 175.800 0.293 0.000 1.210 49 F CA -1.572 56.521 58.000 0.156 0.000 1.359 49 F CB -0.752 38.298 39.000 0.084 0.000 1.142 49 F HN 0.351 nan 8.300 nan 0.000 0.606 50 c N 0.849 119.808 118.600 0.599 0.000 3.370 50 c HA 0.462 5.032 4.570 -0.000 0.000 0.190 50 c C 0.422 174.720 174.090 0.346 0.000 1.647 50 c CA -0.076 56.539 56.329 0.477 0.000 1.277 50 c CB -1.569 41.157 42.510 0.361 0.000 2.037 50 c HN 1.270 nan 8.230 nan 0.000 0.537 51 T N 0.286 114.934 114.554 0.156 0.000 2.898 51 T HA 0.443 4.793 4.350 -0.000 0.000 0.331 51 T C 0.577 175.367 174.700 0.150 0.000 1.085 51 T CA 1.429 63.540 62.100 0.019 0.000 1.129 51 T CB 0.550 69.318 68.868 -0.168 0.000 1.054 51 T HN 2.395 nan 8.240 nan 0.000 0.540 57 D N 0.144 120.581 120.400 0.063 0.000 2.374 57 D HA 0.701 5.341 4.640 -0.000 0.000 0.239 57 D C 0.770 177.089 176.300 0.032 0.000 0.991 57 D CA -0.633 53.395 54.000 0.046 0.000 0.960 57 D CB 1.823 42.662 40.800 0.065 0.000 1.284 57 D HN 0.357 nan 8.370 nan 0.000 0.512 58 L N 1.381 122.613 121.223 0.015 0.000 2.262 58 L HA 0.078 4.418 4.340 -0.000 0.000 0.197 58 L C 2.385 179.269 176.870 0.022 0.000 1.073 58 L CA 0.174 55.027 54.840 0.022 0.000 0.800 58 L CB -0.458 41.620 42.059 0.032 0.000 0.987 58 L HN 0.328 nan 8.230 nan 0.000 0.470 59 V N 0.448 120.366 119.914 0.007 0.000 2.568 59 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 59 V C 2.237 178.351 176.094 0.033 0.000 1.072 59 V CA 1.487 63.795 62.300 0.013 0.000 1.084 59 V CB -0.214 31.590 31.823 -0.032 0.000 0.676 59 V HN 0.359 nan 8.190 nan 0.000 0.469 60 L N 0.053 121.295 121.223 0.030 0.000 2.156 60 L HA 0.103 4.442 4.340 -0.000 0.000 0.208 60 L C 1.861 178.763 176.870 0.053 0.000 1.095 60 L CA 2.235 57.102 54.840 0.045 0.000 0.770 60 L CB -0.301 41.784 42.059 0.044 0.000 0.914 60 L HN 0.524 nan 8.230 nan 0.000 0.439 61 S N -0.508 115.219 115.700 0.046 0.000 2.449 61 S HA 0.123 4.593 4.470 -0.000 0.000 0.237 61 S C 0.628 175.258 174.600 0.049 0.000 1.214 61 S CA -0.234 57.996 58.200 0.050 0.000 1.226 61 S CB -0.089 63.135 63.200 0.040 0.000 0.904 61 S HN 0.482 nan 8.310 nan 0.000 0.490 62 S N 1.238 116.983 115.700 0.076 0.000 2.549 62 S HA 0.410 4.880 4.470 -0.000 0.000 0.260 62 S C 0.654 175.291 174.600 0.061 0.000 1.217 62 S CA -0.485 57.764 58.200 0.081 0.000 1.001 62 S CB 0.399 63.705 63.200 0.177 0.000 1.059 62 S HN 0.716 nan 8.310 nan 0.000 0.537 63 R N -1.041 119.453 120.500 -0.009 0.000 2.652 63 R HA 0.086 4.425 4.340 -0.000 0.000 0.271 63 R C 0.452 176.776 176.300 0.039 0.000 1.129 63 R CA 0.419 56.429 56.100 -0.151 0.000 1.200 63 R CB -0.053 29.934 30.300 -0.523 0.000 1.146 63 R HN 0.867 nan 8.270 nan 0.000 0.581 64 W N -1.848 119.465 121.300 0.022 0.000 0.609 64 W HA -0.337 4.323 4.660 -0.000 0.000 0.217 64 W C 1.307 177.984 176.519 0.262 0.000 0.921 64 W CA 1.038 58.364 57.345 -0.031 0.000 0.337 64 W CB -2.104 27.110 29.460 -0.411 0.000 1.916 64 W HN 0.728 nan 8.180 nan 0.000 1.242 65 A N 0.741 123.782 122.820 0.368 0.000 2.186 65 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 65 A C 0.915 178.669 177.584 0.283 0.000 1.159 65 A CA 1.923 54.133 52.037 0.288 0.000 0.680 65 A CB -0.392 18.715 19.000 0.179 0.000 0.787 65 A HN 0.312 nan 8.150 nan 0.000 0.467 66 E N -1.043 119.337 120.200 0.301 0.000 2.145 66 E HA 0.511 4.860 4.350 -0.000 0.000 0.270 66 E C -1.946 174.874 176.600 0.368 0.000 0.906 66 E CA -0.653 55.907 56.400 0.266 0.000 0.761 66 E CB 0.775 30.564 29.700 0.148 0.000 1.116 66 E HN 0.242 nan 8.360 nan 0.000 0.408 67 F N 6.058 126.108 119.950 0.166 0.000 2.499 67 F HA 0.263 4.790 4.527 -0.000 0.000 0.333 67 F C 0.220 176.037 175.800 0.029 0.000 1.138 67 F CA -0.620 57.444 58.000 0.107 0.000 0.945 67 F CB 0.803 39.889 39.000 0.142 0.000 1.181 67 F HN 0.638 nan 8.300 nan 0.000 0.435 68 L N 5.297 126.359 121.223 -0.268 0.000 4.884 68 L HA -0.224 4.116 4.340 -0.000 0.000 0.430 68 L C 0.667 177.523 176.870 -0.024 0.000 1.087 68 L CA 1.802 56.526 54.840 -0.194 0.000 1.033 68 L CB -1.263 40.745 42.059 -0.085 0.000 2.030 68 L HN 1.244 nan 8.230 nan 0.000 0.762 69 G N -1.208 107.602 108.800 0.017 0.000 2.981 69 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.198 69 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.198 69 G C 0.309 175.249 174.900 0.067 0.000 1.806 69 G CA 0.012 45.131 45.100 0.032 0.000 1.374 69 G HN 1.008 nan 8.290 nan 0.000 0.555 70 I N 1.570 122.198 120.570 0.097 0.000 2.779 70 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 70 I C -2.003 174.197 176.117 0.140 0.000 1.134 70 I CA -1.947 59.413 61.300 0.101 0.000 1.398 70 I CB 0.257 38.309 38.000 0.087 0.000 1.404 70 I HN 0.057 nan 8.210 nan 0.000 0.587 71 P HA -0.025 nan 4.420 nan 0.000 0.264 71 P C 0.499 177.878 177.300 0.132 0.000 1.179 71 P CA 0.185 63.354 63.100 0.116 0.000 0.763 71 P CB 0.420 32.160 31.700 0.067 0.000 0.806 72 T N 1.912 116.573 114.554 0.179 0.000 2.867 72 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 72 T C 1.824 176.535 174.700 0.018 0.000 1.057 72 T CA 1.726 63.910 62.100 0.139 0.000 1.136 72 T CB -0.423 68.621 68.868 0.292 0.000 0.874 72 T HN 0.456 nan 8.240 nan 0.000 0.466 73 A N 1.691 124.543 122.820 0.053 0.000 1.903 73 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 73 A C 2.641 180.235 177.584 0.016 0.000 1.191 73 A CA 2.174 54.232 52.037 0.036 0.000 0.638 73 A CB -1.233 17.788 19.000 0.034 0.000 0.823 73 A HN 0.531 nan 8.150 nan 0.000 0.451 74 A N -0.779 122.051 122.820 0.017 0.000 1.883 74 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 74 A C 2.254 179.814 177.584 -0.041 0.000 1.186 74 A CA 1.900 53.942 52.037 0.008 0.000 0.624 74 A CB -1.079 17.937 19.000 0.028 0.000 0.822 74 A HN 0.473 nan 8.150 nan 0.000 0.444 75 V N 0.065 119.920 119.914 -0.098 0.000 2.287 75 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 75 V C 2.840 178.755 176.094 -0.299 0.000 1.053 75 V CA 2.104 64.255 62.300 -0.248 0.000 1.027 75 V CB -1.582 29.958 31.823 -0.472 0.000 0.646 75 V HN 0.637 nan 8.190 nan 0.000 0.447 76 G N -0.333 108.310 108.800 -0.263 0.000 2.476 76 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 76 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 76 G C 1.584 176.484 174.900 -0.000 0.000 1.164 76 G CA 1.366 46.367 45.100 -0.165 0.000 0.768 76 G HN 0.440 nan 8.290 nan 0.000 0.560 77 L N -0.128 121.115 121.223 0.033 0.000 1.970 77 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 77 L C 2.696 179.594 176.870 0.047 0.000 1.071 77 L CA 1.419 56.306 54.840 0.078 0.000 0.751 77 L CB -0.567 41.520 42.059 0.048 0.000 0.889 77 L HN 0.122 nan 8.230 nan 0.000 0.432 78 L N 0.076 121.290 121.223 -0.015 0.000 1.997 78 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 78 L C 2.562 179.411 176.870 -0.034 0.000 1.074 78 L CA 2.200 57.025 54.840 -0.025 0.000 0.763 78 L CB -2.079 39.949 42.059 -0.052 0.000 0.890 78 L HN 0.448 nan 8.230 nan 0.000 0.434 79 G N -1.958 106.781 108.800 -0.101 0.000 2.459 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 79 G C 1.754 176.608 174.900 -0.078 0.000 1.183 79 G CA 0.745 45.754 45.100 -0.152 0.000 0.776 79 G HN 0.346 nan 8.290 nan 0.000 0.552 80 F N 0.736 120.654 119.950 -0.053 0.000 2.146 80 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 80 F C 2.572 178.365 175.800 -0.012 0.000 1.096 80 F CA 0.882 58.865 58.000 -0.028 0.000 1.275 80 F CB 0.018 39.003 39.000 -0.024 0.000 1.008 80 F HN 0.109 nan 8.300 nan 0.000 0.480 81 L N -1.318 120.019 121.223 0.190 0.000 2.240 81 L HA 0.164 4.504 4.340 -0.000 0.000 0.211 81 L C 2.471 179.389 176.870 0.079 0.000 1.106 81 L CA 1.433 56.337 54.840 0.107 0.000 0.793 81 L CB -1.941 40.158 42.059 0.067 0.000 0.927 81 L HN 0.020 nan 8.230 nan 0.000 0.446 82 G N 0.237 109.073 108.800 0.060 0.000 2.469 82 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 82 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 82 G C 1.668 176.600 174.900 0.053 0.000 1.150 82 G CA 1.250 46.373 45.100 0.039 0.000 0.763 82 G HN 0.272 nan 8.290 nan 0.000 0.561 83 V N 0.234 120.189 119.914 0.069 0.000 2.453 83 V HA -0.011 4.109 4.120 -0.000 0.000 0.247 83 V C 2.674 178.828 176.094 0.100 0.000 1.048 83 V CA 1.820 64.171 62.300 0.085 0.000 1.049 83 V CB -0.087 31.791 31.823 0.092 0.000 0.672 83 V HN 0.344 nan 8.190 nan 0.000 0.457 84 L N 1.034 122.321 121.223 0.107 0.000 1.989 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 84 L C 2.527 179.439 176.870 0.070 0.000 1.071 84 L CA 2.808 57.699 54.840 0.085 0.000 0.749 84 L CB -1.050 41.052 42.059 0.071 0.000 0.890 84 L HN 0.317 nan 8.230 nan 0.000 0.431 85 A N -0.269 122.589 122.820 0.064 0.000 1.873 85 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 85 A C 2.230 179.854 177.584 0.065 0.000 1.193 85 A CA 2.268 54.338 52.037 0.056 0.000 0.629 85 A CB -1.105 17.924 19.000 0.048 0.000 0.826 85 A HN 0.537 nan 8.150 nan 0.000 0.447 86 L N -1.001 120.269 121.223 0.078 0.000 2.083 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 86 L C 2.973 179.906 176.870 0.105 0.000 1.083 86 L CA 1.228 56.126 54.840 0.096 0.000 0.752 86 L CB -0.884 41.242 42.059 0.112 0.000 0.899 86 L HN 0.465 nan 8.230 nan 0.000 0.433 87 A N -0.676 122.205 122.820 0.102 0.000 2.121 87 A HA -0.023 4.296 4.320 -0.000 0.000 0.218 87 A C 2.150 179.779 177.584 0.076 0.000 1.154 87 A CA 1.404 53.503 52.037 0.104 0.000 0.679 87 A CB -0.208 18.852 19.000 0.101 0.000 0.795 87 A HN 0.279 nan 8.150 nan 0.000 0.458 88 V N -1.665 118.287 119.914 0.063 0.000 3.219 88 V HA 0.068 4.188 4.120 -0.000 0.000 0.240 88 V C 2.182 178.300 176.094 0.040 0.000 1.222 88 V CA 0.472 62.800 62.300 0.046 0.000 1.181 88 V CB -0.356 31.491 31.823 0.039 0.000 0.941 88 V HN 0.459 nan 8.190 nan 0.000 0.471 89 L N 0.421 121.671 121.223 0.046 0.000 2.013 89 L HA -0.061 4.278 4.340 -0.000 0.000 0.212 89 L C -0.698 176.195 176.870 0.038 0.000 1.073 89 L CA 1.454 56.319 54.840 0.042 0.000 0.753 89 L CB -1.358 40.730 42.059 0.049 0.000 0.890 89 L HN 0.398 nan 8.230 nan 0.000 0.432 94 P HA 0.314 nan 4.420 nan 0.000 0.272 94 P C 0.669 177.997 177.300 0.048 0.000 1.240 94 P CA 0.300 63.421 63.100 0.034 0.000 0.791 94 P CB 0.993 32.708 31.700 0.025 0.000 0.978 95 L N -1.467 119.792 121.223 0.060 0.000 2.198 95 L HA -0.161 4.179 4.340 -0.000 0.000 0.476 95 L C 0.050 176.987 176.870 0.112 0.000 0.710 95 L CA 0.792 55.675 54.840 0.071 0.000 3.209 95 L CB -1.100 40.993 42.059 0.056 0.000 0.666 95 L HN 0.338 nan 8.230 nan 0.000 0.766 96 V N 0.142 120.133 119.914 0.128 0.000 2.757 96 V HA 0.287 4.407 4.120 -0.000 0.000 0.262 96 V C 0.319 176.509 176.094 0.160 0.000 0.971 96 V CA -0.373 62.051 62.300 0.207 0.000 0.906 96 V CB 1.457 33.409 31.823 0.215 0.000 1.056 96 V HN 0.221 nan 8.190 nan 0.000 0.489 97 K N 3.393 123.867 120.400 0.123 0.000 2.102 97 K HA 0.289 4.609 4.320 -0.000 0.000 0.208 97 K C 1.879 178.462 176.600 -0.029 0.000 1.027 97 K CA 0.584 56.889 56.287 0.030 0.000 0.958 97 K CB 0.048 32.548 32.500 -0.000 0.000 0.819 97 K HN 0.583 nan 8.250 nan 0.000 0.453 98 R N -0.273 120.129 120.500 -0.163 0.000 2.127 98 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 98 R C 2.003 178.079 176.300 -0.374 0.000 1.134 98 R CA 1.456 57.315 56.100 -0.401 0.000 0.975 98 R CB -0.245 29.573 30.300 -0.804 0.000 0.865 98 R HN 0.332 nan 8.270 nan 0.000 0.447 99 W N -0.688 120.671 121.300 0.097 0.000 2.942 99 W HA 0.094 4.753 4.660 -0.000 0.000 0.263 99 W C 2.207 178.799 176.519 0.122 0.000 1.296 99 W CA -0.511 56.898 57.345 0.107 0.000 1.504 99 W CB 0.157 29.668 29.460 0.085 0.000 1.096 99 W HN -0.124 nan 8.180 nan 0.000 0.639 100 R N -0.752 119.923 120.500 0.292 0.000 2.075 100 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 100 R C 1.685 178.171 176.300 0.309 0.000 1.114 100 R CA 0.859 57.115 56.100 0.260 0.000 0.972 100 R CB -1.365 29.049 30.300 0.190 0.000 0.869 100 R HN 0.218 nan 8.270 nan 0.000 0.437 101 W N 2.525 123.849 121.300 0.039 0.000 2.425 101 W HA -0.021 4.639 4.660 0.000 0.000 0.277 101 W C -0.876 175.653 176.519 0.017 0.000 1.231 101 W CA 0.627 57.973 57.345 0.002 0.000 1.248 101 W CB -0.887 28.531 29.460 -0.070 0.000 1.117 101 W HN 0.157 nan 8.180 nan 0.000 0.568 102 P HA 0.068 nan 4.420 nan 0.000 0.224 102 P C 1.407 178.862 177.300 0.258 0.000 1.159 102 P CA 2.108 65.292 63.100 0.139 0.000 0.824 102 P CB -0.073 31.722 31.700 0.158 0.000 0.833 103 A N 0.318 123.301 122.820 0.272 0.000 1.940 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 103 A C 2.163 179.845 177.584 0.163 0.000 1.176 103 A CA 1.302 53.473 52.037 0.223 0.000 0.631 103 A CB -1.639 17.492 19.000 0.219 0.000 0.814 103 A HN 0.122 nan 8.150 nan 0.000 0.446 104 L N -1.984 119.341 121.223 0.170 0.000 2.275 104 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 104 L C 2.015 178.944 176.870 0.098 0.000 1.119 104 L CA 1.346 56.262 54.840 0.125 0.000 0.790 104 L CB -0.596 41.558 42.059 0.159 0.000 0.919 104 L HN 0.510 nan 8.230 nan 0.000 0.443 105 F N -0.452 119.473 119.950 -0.043 0.000 2.149 105 F HA 0.084 4.611 4.527 -0.000 0.000 0.294 105 F C 2.257 178.066 175.800 0.014 0.000 1.095 105 F CA 1.338 59.305 58.000 -0.056 0.000 1.276 105 F CB -0.816 38.121 39.000 -0.105 0.000 1.023 105 F HN 0.035 nan 8.300 nan 0.000 0.480 106 G N 1.138 109.973 108.800 0.059 0.000 2.450 106 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 106 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 106 G C 1.624 176.466 174.900 -0.098 0.000 1.130 106 G CA 0.944 46.029 45.100 -0.026 0.000 0.760 106 G HN 0.406 nan 8.290 nan 0.000 0.557 107 L N 0.638 121.819 121.223 -0.070 0.000 2.127 107 L HA 0.137 4.477 4.340 -0.000 0.000 0.203 107 L C 2.905 179.696 176.870 -0.132 0.000 1.080 107 L CA 1.069 55.859 54.840 -0.083 0.000 0.768 107 L CB -0.619 41.414 42.059 -0.043 0.000 0.924 107 L HN 0.154 nan 8.230 nan 0.000 0.444 108 V N -0.360 119.471 119.914 -0.139 0.000 2.427 108 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 108 V C 2.688 178.683 176.094 -0.165 0.000 1.051 108 V CA 1.637 63.851 62.300 -0.143 0.000 1.048 108 V CB -0.425 31.337 31.823 -0.101 0.000 0.666 108 V HN 0.392 nan 8.190 nan 0.000 0.456 109 S N 0.510 116.045 115.700 -0.275 0.000 2.356 109 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 109 S C 2.238 176.741 174.600 -0.162 0.000 1.032 109 S CA 1.503 59.562 58.200 -0.237 0.000 1.005 109 S CB -0.540 62.364 63.200 -0.493 0.000 0.867 109 S HN 0.652 nan 8.310 nan 0.000 0.449 110 A N 1.311 124.032 122.820 -0.164 0.000 1.972 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 110 A C 2.123 179.671 177.584 -0.060 0.000 1.169 110 A CA 1.353 53.327 52.037 -0.106 0.000 0.635 110 A CB -0.589 18.355 19.000 -0.093 0.000 0.810 110 A HN 0.478 nan 8.150 nan 0.000 0.446 111 M N -1.405 118.131 119.600 -0.107 0.000 2.132 111 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 111 M C 2.289 178.579 176.300 -0.016 0.000 1.065 111 M CA 1.841 57.066 55.300 -0.124 0.000 1.122 111 M CB -0.708 31.736 32.600 -0.260 0.000 1.365 111 M HN 0.384 nan 8.290 nan 0.000 0.411 112 T N 0.990 115.542 114.554 -0.004 0.000 2.720 112 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 112 T C 1.846 176.600 174.700 0.089 0.000 1.037 112 T CA 1.626 63.766 62.100 0.068 0.000 1.144 112 T CB -0.290 68.657 68.868 0.133 0.000 0.864 112 T HN 0.503 nan 8.240 nan 0.000 0.444 113 A N 0.559 123.403 122.820 0.040 0.000 1.883 113 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 113 A C 2.046 179.671 177.584 0.068 0.000 1.186 113 A CA 1.594 53.638 52.037 0.012 0.000 0.624 113 A CB -1.088 17.873 19.000 -0.065 0.000 0.822 113 A HN 0.529 nan 8.150 nan 0.000 0.444 114 F N 0.919 120.854 119.950 -0.025 0.000 2.146 114 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 114 F C 2.539 178.368 175.800 0.049 0.000 1.096 114 F CA 1.985 59.995 58.000 0.017 0.000 1.275 114 F CB -0.185 38.780 39.000 -0.059 0.000 1.008 114 F HN 0.559 nan 8.300 nan 0.000 0.480 115 E N 0.064 120.417 120.200 0.255 0.000 2.070 115 E HA -0.338 4.012 4.350 -0.000 0.000 0.197 115 E C 2.098 178.772 176.600 0.122 0.000 1.004 115 E CA 2.044 58.543 56.400 0.165 0.000 0.805 115 E CB -0.693 29.070 29.700 0.105 0.000 0.744 115 E HN 0.472 nan 8.360 nan 0.000 0.451 116 M N -0.535 119.134 119.600 0.115 0.000 2.132 116 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 116 M C 2.159 178.543 176.300 0.139 0.000 1.065 116 M CA 1.534 56.900 55.300 0.111 0.000 1.122 116 M CB -0.249 32.412 32.600 0.102 0.000 1.365 116 M HN 0.197 nan 8.290 nan 0.000 0.411 117 Y N 0.419 120.681 120.300 -0.063 0.000 2.145 117 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 117 Y C 2.126 177.970 175.900 -0.093 0.000 1.145 117 Y CA 1.569 59.602 58.100 -0.112 0.000 1.148 117 Y CB -0.250 38.058 38.460 -0.253 0.000 0.981 117 Y HN 0.137 nan 8.280 nan 0.000 0.507 118 M N -0.553 118.962 119.600 -0.142 0.000 2.082 118 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 118 M C 2.354 178.551 176.300 -0.173 0.000 1.071 118 M CA 1.573 56.752 55.300 -0.200 0.000 1.103 118 M CB -1.728 30.883 32.600 0.018 0.000 1.307 118 M HN 0.453 nan 8.290 nan 0.000 0.409 119 L N -0.123 121.073 121.223 -0.045 0.000 2.043 119 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 119 L C 2.503 179.340 176.870 -0.055 0.000 1.075 119 L CA 1.908 56.734 54.840 -0.023 0.000 0.752 119 L CB -1.108 40.974 42.059 0.039 0.000 0.891 119 L HN 0.339 nan 8.230 nan 0.000 0.432 120 Y N -0.302 119.908 120.300 -0.150 0.000 2.070 120 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 120 Y C 2.177 177.915 175.900 -0.269 0.000 1.148 120 Y CA 2.311 60.315 58.100 -0.159 0.000 1.125 120 Y CB -0.543 37.858 38.460 -0.098 0.000 0.975 120 Y HN 0.190 nan 8.280 nan 0.000 0.492 121 L N -0.203 120.698 121.223 -0.536 0.000 1.971 121 L HA -0.342 3.997 4.340 -0.000 0.000 0.215 121 L C 2.830 179.380 176.870 -0.533 0.000 1.072 121 L CA 2.042 56.429 54.840 -0.755 0.000 0.758 121 L CB -0.775 40.663 42.059 -1.036 0.000 0.889 121 L HN 0.403 nan 8.230 nan 0.000 0.433 122 M N -0.421 118.956 119.600 -0.373 0.000 2.113 122 M HA -0.274 4.206 4.480 -0.000 0.000 0.255 122 M C 2.202 178.397 176.300 -0.174 0.000 1.073 122 M CA 2.118 57.286 55.300 -0.219 0.000 1.091 122 M CB -0.213 32.306 32.600 -0.136 0.000 1.309 122 M HN 0.147 nan 8.290 nan 0.000 0.407 123 V N -0.749 119.050 119.914 -0.192 0.000 2.346 123 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 123 V C 2.365 178.332 176.094 -0.212 0.000 1.037 123 V CA 1.699 63.912 62.300 -0.146 0.000 1.029 123 V CB -1.116 30.648 31.823 -0.099 0.000 0.663 123 V HN 0.555 nan 8.190 nan 0.000 0.454 124 A N -0.834 121.741 122.820 -0.409 0.000 1.862 124 A HA -0.009 4.311 4.320 -0.000 0.000 0.211 124 A C 2.270 179.650 177.584 -0.340 0.000 1.220 124 A CA 1.681 53.450 52.037 -0.448 0.000 0.616 124 A CB -0.533 17.963 19.000 -0.839 0.000 0.878 124 A HN 0.228 nan 8.150 nan 0.000 0.453 125 V N -0.752 118.899 119.914 -0.438 0.000 2.685 125 V HA 0.107 4.227 4.120 -0.000 0.000 0.244 125 V C 2.191 178.231 176.094 -0.091 0.000 1.054 125 V CA 1.168 63.344 62.300 -0.206 0.000 1.076 125 V CB 0.038 31.766 31.823 -0.159 0.000 0.725 125 V HN 0.504 nan 8.190 nan 0.000 0.467 126 L N -0.895 120.235 121.223 -0.155 0.000 2.249 126 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 126 L C 1.815 178.666 176.870 -0.032 0.000 1.090 126 L CA 0.816 55.618 54.840 -0.063 0.000 0.802 126 L CB -0.084 41.915 42.059 -0.101 0.000 0.947 126 L HN 0.261 nan 8.230 nan 0.000 0.453 127 R N -0.696 119.766 120.500 -0.063 0.000 4.016 127 R HA -0.199 4.141 4.340 -0.000 0.000 0.385 127 R C -0.037 176.268 176.300 0.008 0.000 1.158 127 R CA 0.762 56.852 56.100 -0.017 0.000 1.117 127 R CB -1.328 29.000 30.300 0.047 0.000 1.635 127 R HN 0.442 nan 8.270 nan 0.000 0.560 128 Q N -0.053 119.741 119.800 -0.010 0.000 2.266 128 Q HA 0.358 4.698 4.340 -0.000 0.000 0.261 128 Q C -0.745 175.284 176.000 0.048 0.000 0.985 128 Q CA -0.670 55.140 55.803 0.012 0.000 0.873 128 Q CB 1.403 30.124 28.738 -0.029 0.000 1.306 128 Q HN 0.080 nan 8.270 nan 0.000 0.447 129 F N 1.913 121.829 119.950 -0.057 0.000 2.404 129 F HA 0.378 4.905 4.527 -0.000 0.000 0.345 129 F C -0.797 174.982 175.800 -0.035 0.000 1.110 129 F CA -0.858 57.113 58.000 -0.048 0.000 1.130 129 F CB 0.790 39.761 39.000 -0.048 0.000 1.129 129 F HN 0.555 nan 8.300 nan 0.000 0.500 130 C N 9.211 127.978 119.300 -0.888 0.000 2.344 130 C HA 0.421 4.881 4.460 -0.000 0.000 0.326 130 C C 0.977 175.401 174.990 -0.943 0.000 1.201 130 C CA -0.715 57.900 59.018 -0.672 0.000 1.410 130 C CB -0.322 27.257 27.740 -0.268 0.000 2.070 130 C HN 1.114 nan 8.230 nan 0.000 0.445 131 M N 3.875 122.977 119.600 -0.830 0.000 2.419 131 M HA 0.163 4.642 4.480 -0.000 0.000 0.264 131 M C 0.696 176.779 176.300 -0.361 0.000 1.082 131 M CA 1.618 56.563 55.300 -0.592 0.000 1.119 131 M CB -0.621 31.831 32.600 -0.247 0.000 1.398 131 M HN 0.722 nan 8.290 nan 0.000 0.453 132 Y N 0.137 120.347 120.300 -0.150 0.000 2.263 132 Y HA -0.114 4.435 4.550 -0.000 0.000 0.292 132 Y C 2.475 178.342 175.900 -0.054 0.000 1.130 132 Y CA 1.023 59.090 58.100 -0.056 0.000 1.179 132 Y CB -0.400 38.064 38.460 0.007 0.000 0.998 132 Y HN 0.417 nan 8.280 nan 0.000 0.532 133 C N -0.911 118.401 119.300 0.022 0.000 2.457 133 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 133 C C 2.643 177.628 174.990 -0.008 0.000 1.309 133 C CA 1.540 60.560 59.018 0.003 0.000 1.735 133 C CB -1.106 26.595 27.740 -0.065 0.000 1.992 133 C HN 0.511 nan 8.230 nan 0.000 0.493 134 T N 1.078 115.581 114.554 -0.084 0.000 2.777 134 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 134 T C 1.822 176.556 174.700 0.057 0.000 1.040 134 T CA 2.086 64.197 62.100 0.018 0.000 1.141 134 T CB -0.534 68.407 68.868 0.121 0.000 0.868 134 T HN 0.599 nan 8.240 nan 0.000 0.444 135 T N 2.425 117.001 114.554 0.037 0.000 2.607 135 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 135 T C 2.427 177.184 174.700 0.096 0.000 1.049 135 T CA 1.388 63.520 62.100 0.054 0.000 1.162 135 T CB -0.794 68.097 68.868 0.038 0.000 0.863 135 T HN 0.443 nan 8.240 nan 0.000 0.424 136 A N 1.131 124.030 122.820 0.132 0.000 1.903 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 136 A C 2.338 180.048 177.584 0.211 0.000 1.191 136 A CA 1.786 53.949 52.037 0.211 0.000 0.638 136 A CB -0.999 18.136 19.000 0.224 0.000 0.823 136 A HN 0.538 nan 8.150 nan 0.000 0.451 137 I N -0.448 120.206 120.570 0.140 0.000 2.113 137 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 137 I C 2.358 178.542 176.117 0.110 0.000 1.070 137 I CA 1.613 62.982 61.300 0.115 0.000 1.332 137 I CB -0.388 37.665 38.000 0.089 0.000 1.044 137 I HN 0.317 nan 8.210 nan 0.000 0.402 138 I N 0.402 121.030 120.570 0.097 0.000 2.194 138 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 138 I C 2.510 178.683 176.117 0.092 0.000 1.093 138 I CA 1.561 62.909 61.300 0.081 0.000 1.355 138 I CB -0.397 37.642 38.000 0.066 0.000 1.046 138 I HN 0.243 nan 8.210 nan 0.000 0.413 139 L N -0.137 121.160 121.223 0.122 0.000 1.970 139 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 139 L C 2.637 179.633 176.870 0.210 0.000 1.071 139 L CA 1.465 56.400 54.840 0.157 0.000 0.751 139 L CB -0.646 41.517 42.059 0.173 0.000 0.889 139 L HN 0.093 nan 8.230 nan 0.000 0.432 140 V N -0.034 120.025 119.914 0.242 0.000 2.287 140 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 140 V C 2.768 178.909 176.094 0.078 0.000 1.053 140 V CA 1.759 64.138 62.300 0.130 0.000 1.027 140 V CB -1.008 30.832 31.823 0.029 0.000 0.646 140 V HN 0.529 nan 8.190 nan 0.000 0.447 141 A N 0.616 123.481 122.820 0.075 0.000 1.896 141 A HA -0.275 4.044 4.320 -0.000 0.000 0.220 141 A C 2.421 180.029 177.584 0.041 0.000 1.206 141 A CA 2.582 54.650 52.037 0.051 0.000 0.647 141 A CB -1.440 17.591 19.000 0.051 0.000 0.828 141 A HN 0.575 nan 8.150 nan 0.000 0.455 142 G N -0.929 107.904 108.800 0.055 0.000 2.402 142 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 142 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 142 G C 1.525 176.455 174.900 0.050 0.000 1.162 142 G CA 0.810 45.938 45.100 0.047 0.000 0.777 142 G HN 0.428 nan 8.290 nan 0.000 0.539 143 L N 0.691 121.960 121.223 0.077 0.000 2.129 143 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 143 L C 2.965 179.854 176.870 0.033 0.000 1.087 143 L CA 1.236 56.121 54.840 0.075 0.000 0.757 143 L CB -0.453 41.670 42.059 0.106 0.000 0.896 143 L HN 0.382 nan 8.230 nan 0.000 0.434 144 G N -0.473 108.337 108.800 0.016 0.000 2.456 144 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.213 144 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.213 144 G C 1.411 176.306 174.900 -0.009 0.000 1.215 144 G CA 0.303 45.400 45.100 -0.006 0.000 0.805 144 G HN 0.193 nan 8.290 nan 0.000 0.537 145 L N 1.090 122.308 121.223 -0.009 0.000 2.089 145 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 145 L C 2.863 179.720 176.870 -0.023 0.000 1.079 145 L CA 1.491 56.319 54.840 -0.019 0.000 0.758 145 L CB -0.723 41.329 42.059 -0.011 0.000 0.891 145 L HN 0.116 nan 8.230 nan 0.000 0.433 146 V N -1.236 118.673 119.914 -0.008 0.000 2.302 146 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 146 V C 2.410 178.492 176.094 -0.021 0.000 1.036 146 V CA 1.947 64.242 62.300 -0.009 0.000 1.020 146 V CB -0.922 30.913 31.823 0.019 0.000 0.657 146 V HN 0.469 nan 8.190 nan 0.000 0.453 147 T N 0.163 114.708 114.554 -0.014 0.000 2.803 147 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 147 T C 1.932 176.566 174.700 -0.111 0.000 1.052 147 T CA 1.536 63.603 62.100 -0.056 0.000 1.136 147 T CB -0.264 68.598 68.868 -0.010 0.000 0.864 147 T HN 0.249 nan 8.240 nan 0.000 0.467 148 V N 1.267 121.147 119.914 -0.057 0.000 2.295 148 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 148 V C 1.398 177.413 176.094 -0.132 0.000 1.049 148 V CA 1.248 63.504 62.300 -0.074 0.000 1.024 148 V CB -0.535 31.259 31.823 -0.048 0.000 0.648 148 V HN 0.480 nan 8.190 nan 0.000 0.447 149 L N 1.115 122.271 121.223 -0.110 0.000 2.423 149 L HA 0.459 4.798 4.340 -0.000 0.000 0.249 149 L C 0.591 177.390 176.870 -0.118 0.000 1.276 149 L CA -0.110 54.655 54.840 -0.126 0.000 1.199 149 L CB -0.687 41.293 42.059 -0.132 0.000 1.407 149 L HN 0.261 nan 8.230 nan 0.000 0.410 150 G N -1.871 106.876 108.800 -0.089 0.000 3.013 150 G HA2 0.203 4.162 3.960 -0.000 0.000 0.278 150 G HA3 0.203 4.162 3.960 -0.000 0.000 0.278 150 G C 0.126 175.152 174.900 0.210 0.000 1.353 150 G CA -0.461 44.750 45.100 0.186 0.000 1.043 150 G HN 0.425 nan 8.290 nan 0.000 0.523 151 H N -0.715 118.605 119.070 0.417 0.000 2.457 151 H HA -0.005 4.551 4.556 -0.000 0.000 0.294 151 H C 1.434 176.829 175.328 0.110 0.000 1.064 151 H CA 1.034 57.229 56.048 0.244 0.000 1.330 151 H CB 0.192 30.094 29.762 0.234 0.000 1.395 151 H HN 0.325 nan 8.280 nan 0.000 0.541 152 R N 0.045 120.630 120.500 0.141 0.000 2.939 152 R HA -0.221 4.118 4.340 -0.000 0.000 0.255 152 R C -1.134 175.194 176.300 0.047 0.000 0.882 152 R CA 0.482 56.475 56.100 -0.178 0.000 0.658 152 R CB -2.233 27.925 30.300 -0.237 0.000 1.447 152 R HN 0.584 nan 8.270 nan 0.000 0.506 153 W N 2.461 123.825 121.300 0.107 0.000 6.170 153 W HA -0.281 4.379 4.660 -0.001 0.000 0.394 153 W C 0.663 177.240 176.519 0.096 0.000 1.480 153 W CA 0.791 58.182 57.345 0.076 0.000 1.027 153 W CB -1.448 28.016 29.460 0.006 0.000 2.638 153 W HN 0.664 nan 8.180 nan 0.000 1.547 154 L N 0.629 122.071 121.223 0.365 0.000 3.829 154 L HA -0.298 4.042 4.340 -0.000 0.000 0.440 154 L C 0.865 177.822 176.870 0.144 0.000 1.192 154 L CA 2.477 57.467 54.840 0.251 0.000 0.848 154 L CB -1.240 40.947 42.059 0.214 0.000 1.744 154 L HN 0.445 nan 8.230 nan 0.000 0.920 155 D N 0.129 120.606 120.400 0.127 0.000 3.205 155 D HA -0.153 4.487 4.640 -0.000 0.000 0.227 155 D C 1.110 177.480 176.300 0.117 0.000 1.171 155 D CA 1.307 55.361 54.000 0.090 0.000 0.929 155 D CB -0.271 40.549 40.800 0.033 0.000 0.900 155 D HN 0.687 nan 8.370 nan 0.000 0.404 156 G N 0.256 109.166 108.800 0.183 0.000 2.503 156 G HA2 0.449 4.408 3.960 -0.000 0.000 0.257 156 G HA3 0.449 4.408 3.960 -0.000 0.000 0.257 156 G C 1.212 176.195 174.900 0.138 0.000 1.214 156 G CA -0.053 45.141 45.100 0.157 0.000 0.839 156 G HN 0.320 nan 8.290 nan 0.000 0.559 157 G N -0.315 108.561 108.800 0.126 0.000 2.920 157 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.208 157 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.208 157 G C 1.337 176.393 174.900 0.259 0.000 1.159 157 G CA 0.344 45.548 45.100 0.174 0.000 0.784 157 G HN 0.625 nan 8.290 nan 0.000 0.535 158 K N 0.084 120.595 120.400 0.185 0.000 2.209 158 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 158 K C 2.100 178.857 176.600 0.262 0.000 1.048 158 K CA 0.401 56.794 56.287 0.176 0.000 0.940 158 K CB -0.138 32.363 32.500 0.002 0.000 0.729 158 K HN 0.316 nan 8.250 nan 0.000 0.451 159 L N 0.417 121.773 121.223 0.222 0.000 1.961 159 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 159 L C 2.606 179.647 176.870 0.284 0.000 1.072 159 L CA 1.383 56.318 54.840 0.160 0.000 0.749 159 L CB -0.816 41.260 42.059 0.028 0.000 0.889 159 L HN 0.280 nan 8.230 nan 0.000 0.432 160 A N 0.225 123.166 122.820 0.203 0.000 1.909 160 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 160 A C 2.030 179.682 177.584 0.113 0.000 1.223 160 A CA 2.330 54.435 52.037 0.114 0.000 0.658 160 A CB -1.167 17.840 19.000 0.012 0.000 0.831 160 A HN 0.318 nan 8.150 nan 0.000 0.462 161 F N -0.402 119.637 119.950 0.148 0.000 2.060 161 F HA -0.123 4.403 4.527 -0.000 0.000 0.295 161 F C 3.012 178.917 175.800 0.174 0.000 1.120 161 F CA 1.683 59.758 58.000 0.126 0.000 1.205 161 F CB -0.865 38.177 39.000 0.071 0.000 0.986 161 F HN 0.220 nan 8.300 nan 0.000 0.470 162 S N -0.763 115.185 115.700 0.412 0.000 2.378 162 S HA -0.356 4.114 4.470 -0.000 0.000 0.229 162 S C 2.003 176.847 174.600 0.408 0.000 1.052 162 S CA 1.927 60.362 58.200 0.391 0.000 1.084 162 S CB -0.821 62.635 63.200 0.427 0.000 0.950 162 S HN 0.467 nan 8.310 nan 0.000 0.440 163 Y N 1.881 122.407 120.300 0.377 0.000 2.053 163 Y HA -0.163 4.386 4.550 -0.000 0.000 0.277 163 Y C 2.091 178.062 175.900 0.119 0.000 1.159 163 Y CA 2.043 60.277 58.100 0.223 0.000 1.125 163 Y CB -0.533 38.060 38.460 0.221 0.000 0.969 163 Y HN 0.280 nan 8.280 nan 0.000 0.492 164 I N -0.263 120.402 120.570 0.158 0.000 2.264 164 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 164 I C 2.389 178.499 176.117 -0.011 0.000 1.111 164 I CA 1.474 62.782 61.300 0.013 0.000 1.382 164 I CB -0.702 37.307 38.000 0.016 0.000 1.060 164 I HN 0.395 nan 8.210 nan 0.000 0.418 165 L N 0.846 122.108 121.223 0.065 0.000 1.943 165 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 165 L C 2.508 179.425 176.870 0.078 0.000 1.074 165 L CA 1.885 56.782 54.840 0.095 0.000 0.759 165 L CB -0.792 41.346 42.059 0.132 0.000 0.888 165 L HN 0.061 nan 8.230 nan 0.000 0.433 166 V N -0.068 119.849 119.914 0.005 0.000 2.343 166 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 166 V C 2.608 178.611 176.094 -0.152 0.000 1.051 166 V CA 1.988 64.255 62.300 -0.055 0.000 1.036 166 V CB -0.762 31.024 31.823 -0.062 0.000 0.654 166 V HN 0.696 nan 8.190 nan 0.000 0.451 167 A N -0.232 122.381 122.820 -0.344 0.000 1.859 167 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 167 A C 2.190 179.690 177.584 -0.139 0.000 1.198 167 A CA 2.424 54.235 52.037 -0.377 0.000 0.629 167 A CB -1.128 17.432 19.000 -0.734 0.000 0.830 167 A HN 0.781 nan 8.150 nan 0.000 0.446 168 F N -0.198 119.633 119.950 -0.199 0.000 2.186 168 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 168 F C 1.852 177.594 175.800 -0.096 0.000 1.090 168 F CA 1.630 59.555 58.000 -0.125 0.000 1.307 168 F CB -0.208 38.739 39.000 -0.088 0.000 1.019 168 F HN 0.172 nan 8.300 nan 0.000 0.489 169 L N 0.177 121.447 121.223 0.078 0.000 2.127 169 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 169 L C 2.184 178.968 176.870 -0.142 0.000 1.089 169 L CA 2.123 56.944 54.840 -0.032 0.000 0.757 169 L CB -0.687 41.411 42.059 0.065 0.000 0.899 169 L HN 0.211 nan 8.230 nan 0.000 0.434 170 T N -0.909 113.566 114.554 -0.132 0.000 2.851 170 T HA -0.058 4.292 4.350 -0.000 0.000 0.262 170 T C 1.773 176.366 174.700 -0.179 0.000 1.043 170 T CA 0.984 63.019 62.100 -0.109 0.000 1.140 170 T CB -0.152 68.679 68.868 -0.063 0.000 0.872 170 T HN 0.231 nan 8.240 nan 0.000 0.446 171 L N 1.122 122.181 121.223 -0.272 0.000 2.465 171 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 171 L C 2.198 178.825 176.870 -0.406 0.000 1.145 171 L CA 0.380 55.007 54.840 -0.354 0.000 0.834 171 L CB -0.315 41.540 42.059 -0.340 0.000 0.944 171 L HN 0.173 nan 8.230 nan 0.000 0.451 172 V N -1.118 118.534 119.914 -0.437 0.000 2.725 172 V HA -0.137 3.982 4.120 -0.000 0.000 0.247 172 V C 2.376 178.338 176.094 -0.220 0.000 1.058 172 V CA 1.770 63.845 62.300 -0.376 0.000 1.080 172 V CB -0.061 31.477 31.823 -0.476 0.000 0.713 172 V HN 0.452 nan 8.190 nan 0.000 0.465 173 T N -0.643 113.810 114.554 -0.168 0.000 2.732 173 T HA -0.156 4.194 4.350 -0.000 0.000 0.261 173 T C 1.992 176.668 174.700 -0.040 0.000 1.040 173 T CA 1.943 63.999 62.100 -0.073 0.000 1.145 173 T CB -0.476 68.386 68.868 -0.009 0.000 0.866 173 T HN 0.420 nan 8.240 nan 0.000 0.427 174 T N 2.310 116.843 114.554 -0.035 0.000 2.622 174 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 174 T C 2.041 176.731 174.700 -0.017 0.000 1.047 174 T CA 1.081 63.197 62.100 0.027 0.000 1.159 174 T CB -0.539 68.242 68.868 -0.145 0.000 0.863 174 T HN 0.245 nan 8.240 nan 0.000 0.422 175 I N 1.019 121.467 120.570 -0.203 0.000 2.208 175 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 175 I C 2.821 178.920 176.117 -0.030 0.000 1.097 175 I CA 1.240 62.434 61.300 -0.176 0.000 1.363 175 I CB -0.765 36.981 38.000 -0.423 0.000 1.051 175 I HN 0.339 nan 8.210 nan 0.000 0.413 176 G N 0.574 109.321 108.800 -0.088 0.000 2.514 176 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 176 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 176 G C 1.624 176.480 174.900 -0.072 0.000 1.198 176 G CA 1.259 46.317 45.100 -0.070 0.000 0.780 176 G HN 0.283 nan 8.290 nan 0.000 0.565 177 V N -0.478 119.351 119.914 -0.142 0.000 2.759 177 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 177 V C 2.274 178.192 176.094 -0.293 0.000 1.080 177 V CA 1.322 63.435 62.300 -0.312 0.000 1.101 177 V CB -0.688 30.770 31.823 -0.610 0.000 0.698 177 V HN 0.511 nan 8.190 nan 0.000 0.477 178 Y N 0.012 120.312 120.300 -0.000 0.000 2.365 178 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 178 Y C 2.508 178.426 175.900 0.029 0.000 1.119 178 Y CA 0.697 58.853 58.100 0.093 0.000 1.203 178 Y CB -0.113 38.605 38.460 0.430 0.000 1.026 178 Y HN 0.218 nan 8.280 nan 0.000 0.549 179 A N -0.191 122.738 122.820 0.181 0.000 2.067 179 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 179 A C 1.613 179.209 177.584 0.019 0.000 1.156 179 A CA 1.555 53.647 52.037 0.092 0.000 0.683 179 A CB -0.587 18.459 19.000 0.076 0.000 0.808 179 A HN 0.461 nan 8.150 nan 0.000 0.455 180 N N -0.833 117.858 118.700 -0.015 0.000 2.336 180 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 180 N C 1.613 177.084 175.510 -0.065 0.000 1.113 180 N CA 0.404 53.425 53.050 -0.048 0.000 0.858 180 N CB -0.104 38.341 38.487 -0.071 0.000 0.970 180 N HN 0.558 nan 8.380 nan 0.000 0.471 181 Q N 0.153 119.920 119.800 -0.055 0.000 2.062 181 Q HA -0.035 4.305 4.340 -0.000 0.000 0.196 181 Q C 0.131 176.094 176.000 -0.062 0.000 0.967 181 Q CA 0.830 56.595 55.803 -0.064 0.000 0.832 181 Q CB 0.080 28.802 28.738 -0.026 0.000 0.899 181 Q HN 0.289 nan 8.270 nan 0.000 0.442 182 V N 2.320 122.197 119.914 -0.062 0.000 2.485 182 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 182 V C -2.220 173.844 176.094 -0.048 0.000 1.022 182 V CA -1.522 60.739 62.300 -0.066 0.000 1.067 182 V CB 0.065 31.846 31.823 -0.071 0.000 0.967 182 V HN 0.160 nan 8.190 nan 0.000 0.479 183 P HA 0.361 nan 4.420 nan 0.000 0.278 183 P C -2.587 174.693 177.300 -0.033 0.000 1.238 183 P CA -1.710 61.365 63.100 -0.041 0.000 0.794 183 P CB 0.109 31.782 31.700 -0.044 0.000 0.955 184 P HA 0.122 nan 4.420 nan 0.000 0.260 184 P C -2.238 175.047 177.300 -0.024 0.000 1.185 184 P CA -0.566 62.521 63.100 -0.021 0.000 0.763 184 P CB -1.082 30.606 31.700 -0.020 0.000 0.776 185 P HA -0.016 nan 4.420 nan 0.000 0.265 185 P C 0.502 177.779 177.300 -0.038 0.000 1.187 185 P CA 0.205 63.292 63.100 -0.022 0.000 0.766 185 P CB 0.304 32.009 31.700 0.008 0.000 0.820 186 S N 3.949 119.608 115.700 -0.069 0.000 2.566 186 S HA 0.044 4.514 4.470 -0.000 0.000 0.280 186 S C -0.933 173.630 174.600 -0.060 0.000 1.343 186 S CA -0.877 57.276 58.200 -0.078 0.000 1.036 186 S CB -0.207 62.919 63.200 -0.123 0.000 0.866 186 S HN 0.335 nan 8.310 nan 0.000 0.526 187 P HA -0.092 nan 4.420 nan 0.000 0.218 187 P C 1.627 178.910 177.300 -0.028 0.000 1.149 187 P CA 0.601 63.686 63.100 -0.025 0.000 0.817 187 P CB -0.034 31.656 31.700 -0.017 0.000 0.785 188 L N 0.281 121.471 121.223 -0.054 0.000 2.083 188 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 188 L C 2.526 179.305 176.870 -0.152 0.000 1.083 188 L CA 1.756 56.552 54.840 -0.074 0.000 0.752 188 L CB -1.454 40.545 42.059 -0.099 0.000 0.899 188 L HN -0.093 nan 8.230 nan 0.000 0.433 189 A N -1.003 121.720 122.820 -0.162 0.000 1.927 189 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 189 A C 2.226 179.795 177.584 -0.026 0.000 1.185 189 A CA 2.399 54.337 52.037 -0.164 0.000 0.639 189 A CB -1.209 17.720 19.000 -0.118 0.000 0.820 189 A HN 0.338 nan 8.150 nan 0.000 0.451 190 V N -0.325 119.581 119.914 -0.014 0.000 2.261 190 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 190 V C 2.818 178.912 176.094 -0.000 0.000 1.047 190 V CA 2.049 64.362 62.300 0.022 0.000 1.015 190 V CB -1.713 30.127 31.823 0.028 0.000 0.642 190 V HN 0.585 nan 8.190 nan 0.000 0.446 191 G N -0.061 108.716 108.800 -0.038 0.000 2.402 191 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 191 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 191 G C 1.583 176.254 174.900 -0.382 0.000 1.162 191 G CA 1.012 46.081 45.100 -0.053 0.000 0.777 191 G HN 0.426 nan 8.290 nan 0.000 0.539 192 L N 1.388 122.214 121.223 -0.660 0.000 2.131 192 L HA 0.174 4.514 4.340 -0.000 0.000 0.210 192 L C 2.919 179.751 176.870 -0.064 0.000 1.092 192 L CA 1.855 56.328 54.840 -0.611 0.000 0.759 192 L CB -0.625 41.141 42.059 -0.488 0.000 0.903 192 L HN 0.236 nan 8.230 nan 0.000 0.435 193 A N -0.308 122.561 122.820 0.081 0.000 1.841 193 A HA -0.029 4.290 4.320 -0.000 0.000 0.214 193 A C 2.390 179.972 177.584 -0.002 0.000 1.195 193 A CA 1.613 53.699 52.037 0.083 0.000 0.611 193 A CB -1.271 17.787 19.000 0.096 0.000 0.835 193 A HN 0.514 nan 8.150 nan 0.000 0.443 194 A N -1.645 121.184 122.820 0.015 0.000 2.172 194 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 194 A C 1.857 179.479 177.584 0.063 0.000 1.154 194 A CA 1.911 53.964 52.037 0.026 0.000 0.701 194 A CB -0.731 18.295 19.000 0.043 0.000 0.789 194 A HN 0.794 nan 8.150 nan 0.000 0.465 195 H N -0.473 118.597 119.070 0.001 0.000 2.329 195 H HA 0.139 4.695 4.556 -0.000 0.000 0.306 195 H C 1.730 177.077 175.328 0.031 0.000 1.062 195 H CA 1.539 57.622 56.048 0.057 0.000 1.364 195 H CB -0.199 29.654 29.762 0.151 0.000 1.409 195 H HN 0.303 nan 8.280 nan 0.000 0.519 196 L N 0.197 121.466 121.223 0.078 0.000 2.089 196 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 196 L C 2.670 179.526 176.870 -0.024 0.000 1.079 196 L CA 1.569 56.431 54.840 0.037 0.000 0.758 196 L CB -0.345 41.754 42.059 0.067 0.000 0.891 196 L HN 0.235 nan 8.230 nan 0.000 0.433 197 R N -0.288 120.184 120.500 -0.047 0.000 2.112 197 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 197 R C 2.352 178.609 176.300 -0.071 0.000 1.137 197 R CA 1.695 57.759 56.100 -0.061 0.000 0.944 197 R CB -0.366 29.901 30.300 -0.055 0.000 0.857 197 R HN 0.314 nan 8.270 nan 0.000 0.435 198 Q N 0.251 119.982 119.800 -0.114 0.000 1.967 198 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 198 Q C 1.942 177.864 176.000 -0.131 0.000 0.985 198 Q CA 1.931 57.651 55.803 -0.138 0.000 0.839 198 Q CB -0.367 28.244 28.738 -0.211 0.000 0.906 198 Q HN 0.669 nan 8.270 nan 0.000 0.423 199 I N -2.485 117.971 120.570 -0.190 0.000 3.688 199 I HA 0.310 4.480 4.170 -0.000 0.000 0.307 199 I C 0.972 177.084 176.117 -0.008 0.000 1.287 199 I CA 0.646 61.889 61.300 -0.095 0.000 1.192 199 I CB -0.634 37.312 38.000 -0.090 0.000 1.043 199 I HN 0.246 nan 8.210 nan 0.000 0.442 200 G N 0.857 109.653 108.800 -0.006 0.000 2.196 200 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.268 200 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.268 200 G C 0.808 175.754 174.900 0.076 0.000 0.975 200 G CA 0.015 45.133 45.100 0.030 0.000 0.648 200 G HN 1.000 nan 8.290 nan 0.000 0.538 201 G N 0.328 109.189 108.800 0.101 0.000 2.138 201 G HA2 0.447 4.407 3.960 -0.000 0.000 0.256 201 G HA3 0.447 4.407 3.960 -0.000 0.000 0.256 201 G C 0.144 175.192 174.900 0.246 0.000 1.141 201 G CA 1.231 46.456 45.100 0.209 0.000 0.967 201 G HN 0.670 nan 8.290 nan 0.000 0.435 202 T N 3.202 117.926 114.554 0.282 0.000 2.893 202 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 202 T C -0.088 174.540 174.700 -0.120 0.000 1.028 202 T CA -0.530 61.584 62.100 0.023 0.000 0.995 202 T CB 1.782 70.551 68.868 -0.165 0.000 1.051 202 T HN 0.537 nan 8.240 nan 0.000 0.470 203 M N 3.547 122.813 119.600 -0.556 0.000 2.114 203 M HA 0.485 4.965 4.480 -0.000 0.000 0.332 203 M C -1.850 174.164 176.300 -0.476 0.000 1.014 203 M CA -0.690 54.103 55.300 -0.845 0.000 0.956 203 M CB 0.615 32.505 32.600 -1.184 0.000 1.551 203 M HN 0.659 nan 8.290 nan 0.000 0.427 204 Y N 3.120 123.296 120.300 -0.207 0.000 2.330 204 Y HA 0.808 5.357 4.550 -0.000 0.000 0.336 204 Y C 0.648 176.574 175.900 0.043 0.000 1.036 204 Y CA -0.284 57.757 58.100 -0.097 0.000 1.125 204 Y CB 1.997 40.442 38.460 -0.025 0.000 1.194 204 Y HN 0.830 nan 8.280 nan 0.000 0.469 205 G N 0.401 109.295 108.800 0.157 0.000 2.356 205 G HA2 0.555 4.514 3.960 -0.000 0.000 0.294 205 G HA3 0.555 4.514 3.960 -0.000 0.000 0.294 205 G C -2.048 172.663 174.900 -0.315 0.000 1.423 205 G CA -0.586 44.603 45.100 0.148 0.000 0.806 205 G HN 0.730 nan 8.290 nan 0.000 0.527 206 A N -0.573 121.789 122.820 -0.764 0.000 2.312 206 A HA 0.646 4.966 4.320 -0.000 0.000 0.326 206 A C 0.709 177.972 177.584 -0.536 0.000 1.172 206 A CA -0.065 51.350 52.037 -1.038 0.000 0.821 206 A CB 0.526 18.040 19.000 -2.478 0.000 1.166 206 A HN 1.826 nan 8.150 nan 0.000 0.493 207 Y N 0.204 120.286 120.300 -0.363 0.000 2.333 207 Y HA -0.177 4.372 4.550 -0.000 0.000 0.290 207 Y C 1.585 177.420 175.900 -0.109 0.000 1.144 207 Y CA 1.698 59.708 58.100 -0.150 0.000 1.228 207 Y CB -0.395 38.053 38.460 -0.020 0.000 0.985 207 Y HN 0.813 nan 8.280 nan 0.000 0.542 208 W N 1.247 122.100 121.300 -0.745 0.000 2.467 208 W HA 0.040 4.699 4.660 -0.000 0.000 0.275 208 W C 0.653 176.991 176.519 -0.303 0.000 1.239 208 W CA -0.847 56.094 57.345 -0.673 0.000 1.266 208 W CB -1.320 27.786 29.460 -0.590 0.000 1.112 208 W HN 0.108 nan 8.180 nan 0.000 0.576 209 c N 5.843 124.117 118.600 -0.543 0.000 2.648 209 c HA 0.122 4.692 4.570 -0.000 0.000 0.415 209 c C 0.302 174.288 174.090 -0.174 0.000 1.366 209 c CA -1.586 54.594 56.329 -0.248 0.000 1.756 209 c CB 0.484 42.799 42.510 -0.324 0.000 2.549 209 c HN 0.276 nan 8.230 nan 0.000 0.597 210 P HA -0.156 nan 4.420 nan 0.000 0.218 210 P C 0.727 177.930 177.300 -0.161 0.000 1.148 210 P CA 1.908 64.882 63.100 -0.210 0.000 0.822 210 P CB -0.103 31.435 31.700 -0.271 0.000 0.784 211 H N -1.104 117.974 119.070 0.013 0.000 2.415 211 H HA 0.005 4.560 4.556 -0.000 0.000 0.297 211 H C 2.384 177.706 175.328 -0.010 0.000 1.048 211 H CA 0.810 56.866 56.048 0.013 0.000 1.365 211 H CB -1.001 28.792 29.762 0.051 0.000 1.421 211 H HN 0.200 nan 8.280 nan 0.000 0.533 212 C N 1.377 120.706 119.300 0.047 0.000 2.409 212 C HA -0.133 4.327 4.460 -0.000 0.000 0.288 212 C C 2.281 177.176 174.990 -0.159 0.000 1.395 212 C CA 1.046 60.040 59.018 -0.041 0.000 1.792 212 C CB -0.625 27.060 27.740 -0.092 0.000 1.847 212 C HN 0.534 nan 8.230 nan 0.000 0.534 213 Q N 0.040 119.757 119.800 -0.139 0.000 2.259 213 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 213 Q C 1.668 177.587 176.000 -0.135 0.000 0.938 213 Q CA 1.305 56.997 55.803 -0.185 0.000 0.872 213 Q CB -0.430 28.218 28.738 -0.149 0.000 0.971 213 Q HN 0.668 nan 8.270 nan 0.000 0.494 214 D N 0.995 121.372 120.400 -0.038 0.000 2.123 214 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 214 D C 1.878 178.200 176.300 0.036 0.000 0.992 214 D CA 1.279 55.286 54.000 0.013 0.000 0.833 214 D CB 0.113 40.976 40.800 0.105 0.000 0.954 214 D HN 0.065 nan 8.370 nan 0.000 0.455 215 Q N 0.409 120.257 119.800 0.080 0.000 2.119 215 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 215 Q C 1.771 177.893 176.000 0.204 0.000 0.972 215 Q CA 1.253 57.184 55.803 0.213 0.000 0.847 215 Q CB 0.032 28.955 28.738 0.308 0.000 0.903 215 Q HN 0.038 nan 8.270 nan 0.000 0.433 216 K N -0.044 120.269 120.400 -0.146 0.000 2.288 216 K HA -0.157 4.162 4.320 -0.000 0.000 0.201 216 K C 1.603 178.090 176.600 -0.188 0.000 1.048 216 K CA 1.046 57.003 56.287 -0.551 0.000 0.956 216 K CB 0.174 32.028 32.500 -1.076 0.000 0.746 216 K HN 0.207 nan 8.250 nan 0.000 0.461 217 E N 0.856 121.001 120.200 -0.091 0.000 2.028 217 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 217 E C 1.975 178.592 176.600 0.027 0.000 0.988 217 E CA 1.163 57.532 56.400 -0.050 0.000 0.799 217 E CB -0.109 29.551 29.700 -0.067 0.000 0.755 217 E HN 0.227 nan 8.360 nan 0.000 0.447 218 L N -0.433 120.827 121.223 0.061 0.000 2.042 218 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 218 L C 2.262 179.112 176.870 -0.032 0.000 1.076 218 L CA 1.151 55.986 54.840 -0.010 0.000 0.749 218 L CB -0.459 41.566 42.059 -0.058 0.000 0.893 218 L HN 0.183 nan 8.230 nan 0.000 0.432 219 F N -0.538 119.472 119.950 0.099 0.000 2.128 219 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 219 F C 2.132 177.988 175.800 0.094 0.000 1.100 219 F CA 1.106 59.185 58.000 0.132 0.000 1.260 219 F CB -0.872 38.315 39.000 0.311 0.000 1.009 219 F HN 0.206 nan 8.300 nan 0.000 0.476 220 G N 0.606 109.569 108.800 0.272 0.000 2.602 220 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.310 220 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.310 220 G C 1.388 176.381 174.900 0.154 0.000 1.183 220 G CA 0.924 46.106 45.100 0.137 0.000 0.979 220 G HN 0.672 nan 8.290 nan 0.000 0.545 221 A N -0.039 122.845 122.820 0.108 0.000 1.948 221 A HA 0.179 4.499 4.320 -0.000 0.000 0.220 221 A C 2.972 180.628 177.584 0.120 0.000 1.177 221 A CA 3.818 55.911 52.037 0.093 0.000 0.636 221 A CB -1.005 18.033 19.000 0.063 0.000 0.815 221 A HN 2.253 nan 8.150 nan 0.000 0.449 222 A N -2.082 120.835 122.820 0.162 0.000 2.066 222 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 222 A C 1.870 179.541 177.584 0.146 0.000 1.157 222 A CA 1.065 53.200 52.037 0.164 0.000 0.670 222 A CB -0.651 18.481 19.000 0.220 0.000 0.804 222 A HN 0.569 nan 8.150 nan 0.000 0.453 223 F N 1.392 121.377 119.950 0.058 0.000 2.250 223 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 223 F C 1.461 177.194 175.800 -0.112 0.000 1.077 223 F CA 1.823 59.770 58.000 -0.088 0.000 1.348 223 F CB -0.003 38.942 39.000 -0.092 0.000 1.040 223 F HN 0.270 nan 8.300 nan 0.000 0.509 224 D N -0.298 120.141 120.400 0.064 0.000 2.311 224 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 224 D C 2.007 178.256 176.300 -0.085 0.000 0.972 224 D CA 0.797 54.803 54.000 0.011 0.000 0.887 224 D CB -0.172 40.653 40.800 0.041 0.000 0.915 224 D HN 0.431 nan 8.370 nan 0.000 0.497 225 Q N -0.055 119.661 119.800 -0.140 0.000 2.297 225 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 225 Q C 0.479 176.328 176.000 -0.251 0.000 0.931 225 Q CA 0.069 55.786 55.803 -0.145 0.000 0.885 225 Q CB 0.577 29.265 28.738 -0.082 0.000 0.991 225 Q HN 0.124 nan 8.270 nan 0.000 0.498 226 V N 4.203 123.825 119.914 -0.487 0.000 2.540 226 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 226 V C -2.101 173.708 176.094 -0.477 0.000 1.024 226 V CA -0.742 61.177 62.300 -0.634 0.000 1.105 226 V CB 0.150 31.177 31.823 -1.326 0.000 0.938 226 V HN 0.104 nan 8.190 nan 0.000 0.482 227 P HA 0.037 nan 4.420 nan 0.000 0.259 227 P C -1.075 176.105 177.300 -0.200 0.000 1.211 227 P CA 0.451 63.442 63.100 -0.182 0.000 0.810 227 P CB -0.188 31.448 31.700 -0.108 0.000 0.815 228 Y N 4.525 124.629 120.300 -0.326 0.000 2.331 228 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 228 Y C -0.906 174.825 175.900 -0.282 0.000 0.960 228 Y CA -1.307 56.608 58.100 -0.309 0.000 1.130 228 Y CB 1.429 39.800 38.460 -0.149 0.000 1.164 228 Y HN -0.003 nan 8.280 nan 0.000 0.458 229 V N 6.327 125.723 119.914 -0.863 0.000 2.333 229 V HA 0.211 4.331 4.120 -0.000 0.000 0.274 229 V C -0.204 175.229 176.094 -1.102 0.000 1.028 229 V CA -0.842 60.972 62.300 -0.810 0.000 0.851 229 V CB 0.992 32.419 31.823 -0.660 0.000 1.000 229 V HN 0.704 nan 8.190 nan 0.000 0.456 230 E N 3.223 122.860 120.200 -0.939 0.000 2.324 230 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 230 E C 0.435 176.837 176.600 -0.330 0.000 1.028 230 E CA 0.209 56.227 56.400 -0.635 0.000 0.890 230 E CB 0.960 30.475 29.700 -0.308 0.000 1.004 230 E HN 0.677 nan 8.360 nan 0.000 0.431 231 c N 2.436 120.867 118.600 -0.281 0.000 2.525 231 c HA 0.257 4.826 4.570 -0.000 0.000 0.291 231 c C 0.400 174.442 174.090 -0.080 0.000 1.351 231 c CA 0.032 56.283 56.329 -0.130 0.000 1.771 231 c CB -0.013 42.481 42.510 -0.025 0.000 2.177 231 c HN 0.629 nan 8.230 nan 0.000 0.510 232 S N 1.080 116.696 115.700 -0.140 0.000 2.399 232 S HA 0.258 4.728 4.470 -0.000 0.000 0.215 232 S C -2.077 172.653 174.600 0.216 0.000 1.456 232 S CA -0.451 57.829 58.200 0.133 0.000 1.199 232 S CB 1.152 64.642 63.200 0.484 0.000 1.063 232 S HN 0.256 nan 8.310 nan 0.000 0.476 233 P HA -0.049 nan 4.420 nan 0.000 0.214 233 P C -0.305 177.028 177.300 0.056 0.000 1.162 233 P CA 0.986 64.070 63.100 -0.026 0.000 0.879 233 P CB -0.061 31.608 31.700 -0.052 0.000 0.786 234 N N 0.614 119.385 118.700 0.118 0.000 2.807 234 N HA 0.384 5.124 4.740 -0.000 0.000 0.259 234 N C 0.584 176.216 175.510 0.203 0.000 1.149 234 N CA 0.043 53.171 53.050 0.130 0.000 1.042 234 N CB -0.321 38.206 38.487 0.067 0.000 1.367 234 N HN 0.097 nan 8.380 nan 0.000 0.516 235 G N 2.485 111.496 108.800 0.351 0.000 2.914 235 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 235 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 235 G C -2.546 172.256 174.900 -0.162 0.000 1.449 235 G CA -1.045 44.170 45.100 0.191 0.000 0.925 235 G HN 0.343 nan 8.290 nan 0.000 0.555 236 P HA 0.404 nan 4.420 nan 0.000 0.274 236 P C 0.793 177.794 177.300 -0.499 0.000 1.237 236 P CA 1.314 63.637 63.100 -1.295 0.000 0.793 236 P CB 0.628 31.540 31.700 -1.313 0.000 0.977 237 G N 0.298 108.897 108.800 -0.334 0.000 2.323 237 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.292 237 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.292 237 G C 0.063 174.929 174.900 -0.058 0.000 1.040 237 G CA 0.542 45.566 45.100 -0.126 0.000 0.942 237 G HN 0.967 nan 8.290 nan 0.000 0.506 238 T N -2.379 112.170 114.554 -0.008 0.000 2.956 238 T HA 0.701 5.051 4.350 -0.000 0.000 0.312 238 T C -2.488 172.265 174.700 0.088 0.000 1.151 238 T CA -1.155 60.966 62.100 0.034 0.000 1.024 238 T CB 2.879 71.766 68.868 0.033 0.000 1.140 238 T HN 0.209 nan 8.240 nan 0.000 0.473 239 P HA -0.039 nan 4.420 nan 0.000 0.261 239 P C -0.383 176.988 177.300 0.119 0.000 1.158 239 P CA 0.200 63.352 63.100 0.086 0.000 0.758 239 P CB 0.390 32.124 31.700 0.057 0.000 0.763 240 Q N 2.627 122.514 119.800 0.145 0.000 2.296 240 Q HA 0.383 4.723 4.340 -0.000 0.000 0.262 240 Q C -0.197 175.868 176.000 0.108 0.000 0.981 240 Q CA -0.694 55.212 55.803 0.171 0.000 0.905 240 Q CB 0.658 29.540 28.738 0.240 0.000 1.186 240 Q HN 0.571 nan 8.270 nan 0.000 0.399 241 A N 3.597 126.466 122.820 0.082 0.000 2.586 241 A HA -0.144 4.176 4.320 -0.000 0.000 0.231 241 A C 0.915 178.528 177.584 0.047 0.000 1.055 241 A CA 0.540 52.605 52.037 0.046 0.000 0.756 241 A CB 0.246 19.254 19.000 0.012 0.000 0.988 241 A HN 1.099 nan 8.150 nan 0.000 0.509 242 Q N 0.432 120.252 119.800 0.032 0.000 2.061 242 Q HA -0.243 4.096 4.340 -0.000 0.000 0.204 242 Q C 1.859 177.880 176.000 0.035 0.000 0.984 242 Q CA 2.121 57.942 55.803 0.030 0.000 0.846 242 Q CB -0.127 28.622 28.738 0.019 0.000 0.902 242 Q HN 0.968 nan 8.270 nan 0.000 0.421 243 E N -0.697 119.525 120.200 0.036 0.000 2.147 243 E HA -0.248 4.101 4.350 -0.000 0.000 0.199 243 E C 1.815 178.474 176.600 0.099 0.000 1.005 243 E CA 1.610 58.046 56.400 0.059 0.000 0.810 243 E CB -0.041 29.686 29.700 0.045 0.000 0.736 243 E HN 0.501 nan 8.360 nan 0.000 0.460 244 c N -0.325 118.337 118.600 0.103 0.000 2.500 244 c HA -0.027 4.543 4.570 -0.000 0.000 0.279 244 c C 2.761 176.853 174.090 0.003 0.000 1.288 244 c CA 1.090 57.482 56.329 0.106 0.000 1.710 244 c CB -0.969 41.644 42.510 0.171 0.000 2.052 244 c HN 0.531 nan 8.230 nan 0.000 0.488 245 T N 0.618 115.186 114.554 0.023 0.000 2.833 245 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 245 T C 1.538 176.224 174.700 -0.024 0.000 1.054 245 T CA 1.324 63.423 62.100 -0.002 0.000 1.135 245 T CB -0.345 68.534 68.868 0.017 0.000 0.869 245 T HN 0.606 nan 8.240 nan 0.000 0.466 246 E N 0.706 120.899 120.200 -0.012 0.000 2.333 246 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 246 E C 1.809 178.385 176.600 -0.040 0.000 1.007 246 E CA 0.695 57.086 56.400 -0.016 0.000 0.845 246 E CB -0.036 29.666 29.700 0.003 0.000 0.766 246 E HN 0.495 nan 8.360 nan 0.000 0.507 247 A N -0.539 122.230 122.820 -0.085 0.000 2.465 247 A HA 0.401 4.721 4.320 -0.000 0.000 0.255 247 A C 1.299 178.767 177.584 -0.193 0.000 1.274 247 A CA 0.412 52.353 52.037 -0.159 0.000 0.920 247 A CB 0.013 18.841 19.000 -0.287 0.000 1.033 247 A HN 0.228 nan 8.150 nan 0.000 0.516 248 G N 0.284 109.004 108.800 -0.132 0.000 2.221 248 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.265 248 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.265 248 G C -0.040 174.776 174.900 -0.141 0.000 1.041 248 G CA 0.165 45.197 45.100 -0.112 0.000 0.807 248 G HN 0.334 nan 8.290 nan 0.000 0.502 249 I N 1.499 121.964 120.570 -0.175 0.000 2.598 249 I HA 0.230 4.399 4.170 -0.000 0.000 0.284 249 I C 1.690 177.695 176.117 -0.187 0.000 1.140 249 I CA 1.195 62.383 61.300 -0.186 0.000 1.420 249 I CB 0.430 38.341 38.000 -0.148 0.000 1.387 249 I HN 0.377 nan 8.210 nan 0.000 0.553 250 T N 0.537 114.960 114.554 -0.217 0.000 3.004 250 T HA 0.283 4.632 4.350 -0.000 0.000 0.266 250 T C 0.449 174.952 174.700 -0.329 0.000 0.986 250 T CA -0.118 61.846 62.100 -0.225 0.000 0.902 250 T CB 0.258 69.040 68.868 -0.143 0.000 1.118 250 T HN 0.543 nan 8.240 nan 0.000 0.522 251 S N -0.008 115.448 115.700 -0.407 0.000 2.625 251 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 251 S C -1.873 172.520 174.600 -0.346 0.000 1.161 251 S CA -0.928 57.057 58.200 -0.358 0.000 0.820 251 S CB 0.829 64.002 63.200 -0.045 0.000 1.137 251 S HN 0.091 nan 8.310 nan 0.000 0.470 252 Y N 1.619 122.017 120.300 0.162 0.000 2.602 252 Y HA 0.479 5.028 4.550 -0.000 0.000 0.373 252 Y C -2.483 173.474 175.900 0.095 0.000 0.960 252 Y CA -1.999 56.148 58.100 0.078 0.000 1.281 252 Y CB 1.206 39.630 38.460 -0.061 0.000 1.308 252 Y HN 0.443 nan 8.280 nan 0.000 0.595 253 P HA 0.128 nan 4.420 nan 0.000 0.247 253 P C -0.395 176.983 177.300 0.131 0.000 1.509 253 P CA -0.221 62.983 63.100 0.174 0.000 1.209 253 P CB 0.720 32.527 31.700 0.177 0.000 2.194 254 T N -1.770 112.876 114.554 0.154 0.000 2.913 254 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 254 T C -0.731 174.071 174.700 0.170 0.000 1.029 254 T CA -0.125 62.090 62.100 0.193 0.000 1.104 254 T CB 0.855 69.808 68.868 0.142 0.000 0.964 254 T HN 0.066 nan 8.240 nan 0.000 0.532 255 W N 2.184 123.670 121.300 0.310 0.000 2.532 255 W HA 0.616 5.276 4.660 -0.000 0.000 0.321 255 W C -0.520 176.200 176.519 0.335 0.000 1.037 255 W CA -1.082 56.465 57.345 0.336 0.000 1.220 255 W CB 1.370 31.008 29.460 0.295 0.000 1.361 255 W HN 0.578 nan 8.180 nan 0.000 0.468 256 I N 5.619 126.542 120.570 0.589 0.000 2.337 256 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 256 I C -0.506 175.856 176.117 0.407 0.000 1.041 256 I CA -0.369 61.181 61.300 0.417 0.000 1.199 256 I CB 0.320 38.500 38.000 0.300 0.000 1.370 256 I HN 0.213 nan 8.210 nan 0.000 0.470 257 I N 6.598 127.402 120.570 0.391 0.000 2.437 257 I HA 0.318 4.488 4.170 -0.000 0.000 0.279 257 I C -0.619 175.640 176.117 0.237 0.000 1.028 257 I CA -0.666 60.816 61.300 0.303 0.000 1.142 257 I CB 0.829 38.990 38.000 0.268 0.000 1.266 257 I HN 0.525 nan 8.210 nan 0.000 0.461 258 N N 5.130 123.930 118.700 0.168 0.000 2.663 258 N HA -0.169 4.570 4.740 -0.000 0.000 0.263 258 N C 0.985 176.557 175.510 0.103 0.000 1.109 258 N CA 1.236 54.359 53.050 0.121 0.000 0.701 258 N CB -1.071 37.485 38.487 0.115 0.000 0.879 258 N HN 1.104 nan 8.380 nan 0.000 0.550 259 G N -0.563 108.290 108.800 0.088 0.000 2.494 259 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.252 259 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.252 259 G C 0.309 175.229 174.900 0.033 0.000 1.025 259 G CA 0.972 46.104 45.100 0.053 0.000 0.638 259 G HN 0.641 nan 8.290 nan 0.000 0.544 260 R N 1.125 121.652 120.500 0.045 0.000 2.340 260 R HA 0.469 4.809 4.340 -0.000 0.000 0.300 260 R C -0.593 175.667 176.300 -0.068 0.000 1.069 260 R CA 0.172 56.239 56.100 -0.055 0.000 0.984 260 R CB 0.785 31.039 30.300 -0.076 0.000 1.003 260 R HN 0.156 nan 8.270 nan 0.000 0.459 261 T N 4.189 118.640 114.554 -0.171 0.000 2.770 261 T HA 0.263 4.613 4.350 -0.000 0.000 0.297 261 T C -0.863 173.750 174.700 -0.146 0.000 0.997 261 T CA -0.416 61.653 62.100 -0.052 0.000 0.949 261 T CB 0.185 69.041 68.868 -0.021 0.000 0.941 261 T HN 0.299 nan 8.240 nan 0.000 0.457 262 Y N 2.056 122.476 120.300 0.199 0.000 2.367 262 Y HA 0.307 4.856 4.550 -0.000 0.000 0.342 262 Y C 1.181 177.238 175.900 0.262 0.000 0.979 262 Y CA -1.007 57.218 58.100 0.208 0.000 1.161 262 Y CB 0.634 39.212 38.460 0.197 0.000 1.155 262 Y HN 0.469 nan 8.280 nan 0.000 0.503 263 T N 2.223 116.955 114.554 0.296 0.000 3.281 263 T HA 0.646 4.995 4.350 -0.000 0.000 0.359 263 T C 0.292 175.145 174.700 0.255 0.000 1.459 263 T CA -0.521 61.733 62.100 0.257 0.000 1.114 263 T CB -0.132 68.860 68.868 0.207 0.000 1.162 263 T HN 1.023 nan 8.240 nan 0.000 0.665 264 G N 0.850 109.818 108.800 0.280 0.000 2.321 264 G HA2 0.224 4.184 3.960 -0.000 0.000 0.339 264 G HA3 0.224 4.184 3.960 -0.000 0.000 0.339 264 G C -0.849 174.189 174.900 0.231 0.000 1.518 264 G CA -1.133 44.070 45.100 0.172 0.000 0.994 264 G HN 0.541 nan 8.290 nan 0.000 0.668 265 V N 1.536 121.536 119.914 0.143 0.000 2.625 265 V HA 0.261 4.381 4.120 -0.000 0.000 0.305 265 V C 0.596 176.773 176.094 0.139 0.000 1.055 265 V CA -0.087 62.323 62.300 0.184 0.000 1.209 265 V CB 0.134 31.996 31.823 0.066 0.000 0.877 265 V HN 0.733 nan 8.190 nan 0.000 0.489 266 R N 2.797 123.400 120.500 0.172 0.000 2.778 266 R HA 0.535 4.875 4.340 -0.000 0.000 0.277 266 R C 0.151 176.433 176.300 -0.030 0.000 0.977 266 R CA -0.653 55.450 56.100 0.005 0.000 0.950 266 R CB 1.866 32.076 30.300 -0.150 0.000 1.165 266 R HN 0.861 nan 8.270 nan 0.000 0.474 267 S N 0.793 116.443 115.700 -0.085 0.000 2.576 267 S HA 0.095 4.565 4.470 -0.000 0.000 0.272 267 S C 1.757 176.240 174.600 -0.194 0.000 1.352 267 S CA -0.565 57.565 58.200 -0.117 0.000 1.021 267 S CB 0.443 63.577 63.200 -0.109 0.000 0.887 267 S HN 0.540 nan 8.310 nan 0.000 0.542 268 L N 0.296 121.362 121.223 -0.261 0.000 2.042 268 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 268 L C 2.872 179.592 176.870 -0.251 0.000 1.076 268 L CA 1.872 56.492 54.840 -0.366 0.000 0.749 268 L CB -0.774 41.021 42.059 -0.440 0.000 0.893 268 L HN 0.825 nan 8.230 nan 0.000 0.432 269 E N 0.548 120.638 120.200 -0.183 0.000 2.068 269 E HA -0.309 4.041 4.350 -0.000 0.000 0.207 269 E C 2.064 178.579 176.600 -0.143 0.000 1.032 269 E CA 2.203 58.523 56.400 -0.133 0.000 0.839 269 E CB -0.193 29.444 29.700 -0.104 0.000 0.758 269 E HN 0.433 nan 8.360 nan 0.000 0.457 270 A N -0.558 122.162 122.820 -0.166 0.000 2.072 270 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 270 A C 2.182 179.591 177.584 -0.292 0.000 1.156 270 A CA 0.672 52.597 52.037 -0.188 0.000 0.701 270 A CB -0.308 18.595 19.000 -0.162 0.000 0.816 270 A HN 0.307 nan 8.150 nan 0.000 0.458 271 L N -0.930 120.090 121.223 -0.339 0.000 2.156 271 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 271 L C 2.951 179.644 176.870 -0.294 0.000 1.095 271 L CA 0.854 55.425 54.840 -0.449 0.000 0.770 271 L CB -0.362 41.386 42.059 -0.519 0.000 0.914 271 L HN 0.402 nan 8.230 nan 0.000 0.439 272 A N -0.292 122.408 122.820 -0.200 0.000 1.969 272 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 272 A C 2.303 179.852 177.584 -0.059 0.000 1.169 272 A CA 1.346 53.333 52.037 -0.083 0.000 0.635 272 A CB -0.595 18.393 19.000 -0.020 0.000 0.810 272 A HN 0.174 nan 8.150 nan 0.000 0.445 273 V N -0.072 119.781 119.914 -0.101 0.000 2.237 273 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 273 V C 2.978 179.027 176.094 -0.075 0.000 1.046 273 V CA 1.987 64.240 62.300 -0.077 0.000 1.007 273 V CB -1.299 30.476 31.823 -0.081 0.000 0.638 273 V HN 0.567 nan 8.190 nan 0.000 0.445 274 A N 0.224 122.944 122.820 -0.166 0.000 2.172 274 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 274 A C 2.170 179.721 177.584 -0.054 0.000 1.154 274 A CA 1.765 53.701 52.037 -0.167 0.000 0.701 274 A CB -0.394 18.219 19.000 -0.645 0.000 0.789 274 A HN 0.718 nan 8.150 nan 0.000 0.465 275 S N -3.416 112.261 115.700 -0.039 0.000 2.701 275 S HA 0.441 4.911 4.470 -0.000 0.000 0.242 275 S C 1.264 175.957 174.600 0.155 0.000 1.025 275 S CA 0.979 59.221 58.200 0.070 0.000 1.016 275 S CB 0.037 63.277 63.200 0.067 0.000 0.977 275 S HN 1.806 nan 8.310 nan 0.000 0.546 276 G N 0.743 109.586 108.800 0.071 0.000 2.234 276 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.260 276 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.260 276 G C -0.084 174.773 174.900 -0.071 0.000 0.987 276 G CA 0.261 45.388 45.100 0.046 0.000 0.625 276 G HN 0.687 nan 8.290 nan 0.000 0.532 277 Y N 3.001 123.128 120.300 -0.289 0.000 2.544 277 Y HA 0.456 5.006 4.550 -0.000 0.000 0.330 277 Y C -1.797 173.971 175.900 -0.220 0.000 1.136 277 Y CA -1.341 56.510 58.100 -0.415 0.000 1.417 277 Y CB 0.897 39.118 38.460 -0.398 0.000 1.229 277 Y HN 0.077 nan 8.280 nan 0.000 0.532 278 P HA 0.201 nan 4.420 nan 0.000 0.276 278 P C -0.284 176.904 177.300 -0.187 0.000 1.264 278 P CA 0.190 63.120 63.100 -0.284 0.000 0.769 278 P CB 0.347 31.857 31.700 -0.318 0.000 0.840 279 L N 0.000 121.186 121.223 -0.062 0.000 2.949 279 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 279 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 279 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502