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 3fgg_1_A DATA FIRST_RESID 14 DATA SEQUENCE KHAGTXTLEA YXRFSAKLSE AKDEXGTKEY EVFTKELKKL TNAKLAYGDA DATA SEQUENCE NGNIDYDALS PEKREEXKTV SXGLQPYFDK LNGHKSSKEV LTQEEFDRYX DATA SEQUENCE EALXTHEIVR VKTKSTGAIK VEEVPEAYKE RFXKAEQFXE YVDEKVR 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.446 176.600 -0.257 0.000 0.988 14 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 14 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 15 H N 2.669 121.741 119.070 0.004 0.000 2.702 15 H HA 0.261 4.818 4.556 0.001 0.000 0.252 15 H C 1.016 176.346 175.328 0.003 0.000 1.493 15 H CA 0.304 56.354 56.048 0.003 0.000 1.273 15 H CB 1.302 31.067 29.762 0.005 0.000 1.537 15 H HN 0.740 nan 8.280 nan 0.000 0.547 16 A N 2.383 125.235 122.820 0.053 0.000 1.917 16 A HA -0.192 4.128 4.320 0.001 0.000 0.219 16 A C 2.603 180.212 177.584 0.042 0.000 1.182 16 A CA 1.885 53.942 52.037 0.034 0.000 0.633 16 A CB -0.979 18.023 19.000 0.004 0.000 0.819 16 A HN 0.754 nan 8.150 nan 0.000 0.448 17 G N -1.164 107.665 108.800 0.048 0.000 2.446 17 G HA2 -0.000 3.960 3.960 0.001 0.000 0.217 17 G HA3 -0.000 3.960 3.960 0.001 0.000 0.217 17 G C 1.097 176.023 174.900 0.043 0.000 1.168 17 G CA 1.372 46.493 45.100 0.035 0.000 0.771 17 G HN 0.482 nan 8.290 nan 0.000 0.551 21 L N 2.106 123.369 121.223 0.067 0.000 2.017 21 L HA 0.233 4.573 4.340 0.001 0.000 0.208 21 L C 2.374 179.341 176.870 0.162 0.000 1.073 21 L CA 2.428 57.324 54.840 0.095 0.000 0.745 21 L CB -0.745 41.343 42.059 0.049 0.000 0.894 21 L HN 0.488 nan 8.230 nan 0.000 0.432 22 E N -0.306 119.960 120.200 0.111 0.000 2.051 22 E HA -0.228 4.123 4.350 0.001 0.000 0.192 22 E C 2.163 178.838 176.600 0.124 0.000 0.991 22 E CA 1.221 57.682 56.400 0.103 0.000 0.799 22 E CB -0.373 29.367 29.700 0.067 0.000 0.748 22 E HN 0.672 nan 8.360 nan 0.000 0.449 23 A N 0.904 123.797 122.820 0.122 0.000 1.972 23 A HA -0.162 4.158 4.320 0.001 0.000 0.219 23 A C 1.216 178.912 177.584 0.186 0.000 1.169 23 A CA 0.763 52.875 52.037 0.126 0.000 0.635 23 A CB -0.603 18.446 19.000 0.083 0.000 0.810 23 A HN 0.312 nan 8.150 nan 0.000 0.446 27 F N 1.882 121.816 119.950 -0.027 0.000 2.206 27 F HA 0.105 4.632 4.527 0.001 0.000 0.298 27 F C 1.822 177.608 175.800 -0.023 0.000 1.090 27 F CA 2.047 60.045 58.000 -0.004 0.000 1.323 27 F CB 0.081 39.077 39.000 -0.008 0.000 1.028 27 F HN -0.035 nan 8.300 nan 0.000 0.492 28 S N 0.408 116.052 115.700 -0.094 0.000 2.370 28 S HA -0.203 4.268 4.470 0.001 0.000 0.226 28 S C 2.354 176.882 174.600 -0.120 0.000 1.033 28 S CA 1.084 59.187 58.200 -0.162 0.000 1.011 28 S CB -0.889 62.187 63.200 -0.206 0.000 0.852 28 S HN 0.499 nan 8.310 nan 0.000 0.457 29 A N 2.207 124.980 122.820 -0.077 0.000 1.908 29 A HA -0.154 4.167 4.320 0.001 0.000 0.218 29 A C 2.061 179.606 177.584 -0.065 0.000 1.181 29 A CA 1.349 53.355 52.037 -0.050 0.000 0.627 29 A CB -0.373 18.615 19.000 -0.020 0.000 0.818 29 A HN 0.279 nan 8.150 nan 0.000 0.445 30 K N -0.029 120.312 120.400 -0.097 0.000 2.148 30 K HA -0.000 4.320 4.320 0.001 0.000 0.204 30 K C 1.848 178.398 176.600 -0.085 0.000 1.050 30 K CA 0.916 57.153 56.287 -0.083 0.000 0.942 30 K CB -0.667 31.786 32.500 -0.080 0.000 0.724 30 K HN 0.565 nan 8.250 nan 0.000 0.446 31 L N 0.622 121.725 121.223 -0.200 0.000 2.131 31 L HA -0.145 4.196 4.340 0.001 0.000 0.210 31 L C 2.605 179.479 176.870 0.006 0.000 1.092 31 L CA 0.924 55.718 54.840 -0.077 0.000 0.759 31 L CB -0.438 41.567 42.059 -0.091 0.000 0.903 31 L HN 0.133 nan 8.230 nan 0.000 0.435 32 S N -0.436 115.244 115.700 -0.034 0.000 2.368 32 S HA -0.220 4.251 4.470 0.001 0.000 0.224 32 S C 1.936 176.505 174.600 -0.053 0.000 1.029 32 S CA 1.355 59.534 58.200 -0.035 0.000 0.988 32 S CB -0.046 63.132 63.200 -0.037 0.000 0.838 32 S HN 0.435 nan 8.310 nan 0.000 0.462 33 E N 0.297 120.472 120.200 -0.040 0.000 2.204 33 E HA -0.075 4.275 4.350 0.001 0.000 0.194 33 E C 1.964 178.537 176.600 -0.046 0.000 0.989 33 E CA 0.850 57.227 56.400 -0.039 0.000 0.824 33 E CB -0.233 29.456 29.700 -0.019 0.000 0.756 33 E HN 0.549 nan 8.360 nan 0.000 0.477 34 A N 1.548 124.348 122.820 -0.032 0.000 1.898 34 A HA -0.203 4.117 4.320 0.001 0.000 0.216 34 A C 2.082 179.595 177.584 -0.119 0.000 1.181 34 A CA 1.731 53.723 52.037 -0.075 0.000 0.620 34 A CB -0.446 18.443 19.000 -0.184 0.000 0.819 34 A HN 0.207 nan 8.150 nan 0.000 0.442 35 K N -0.231 120.043 120.400 -0.210 0.000 2.074 35 K HA -0.248 4.073 4.320 0.001 0.000 0.209 35 K C 1.624 177.978 176.600 -0.410 0.000 1.048 35 K CA 2.064 57.942 56.287 -0.681 0.000 0.926 35 K CB -0.282 31.880 32.500 -0.564 0.000 0.713 35 K HN 0.393 nan 8.250 nan 0.000 0.444 36 D N -0.072 120.195 120.400 -0.223 0.000 2.149 36 D HA -0.031 4.609 4.640 0.001 0.000 0.201 36 D C 0.164 176.392 176.300 -0.119 0.000 0.972 36 D CA 0.844 54.753 54.000 -0.152 0.000 0.835 36 D CB 0.278 41.017 40.800 -0.101 0.000 0.966 36 D HN 0.337 nan 8.370 nan 0.000 0.476 40 T N 0.259 114.829 114.554 0.026 0.000 2.684 40 T HA -0.140 4.210 4.350 0.001 0.000 0.267 40 T C 2.379 177.132 174.700 0.089 0.000 1.036 40 T CA 1.894 64.027 62.100 0.055 0.000 1.148 40 T CB -0.133 68.753 68.868 0.030 0.000 0.863 40 T HN 0.440 nan 8.240 nan 0.000 0.436 41 K N 1.391 121.826 120.400 0.057 0.000 2.001 41 K HA -0.042 4.279 4.320 0.001 0.000 0.208 41 K C 2.273 178.910 176.600 0.061 0.000 1.048 41 K CA 1.598 57.916 56.287 0.053 0.000 0.932 41 K CB -0.462 32.058 32.500 0.032 0.000 0.715 41 K HN 0.449 nan 8.250 nan 0.000 0.437 42 E N -0.994 119.238 120.200 0.053 0.000 2.065 42 E HA -0.301 4.050 4.350 0.001 0.000 0.201 42 E C 1.950 178.597 176.600 0.078 0.000 1.016 42 E CA 1.780 58.207 56.400 0.045 0.000 0.818 42 E CB -0.408 29.302 29.700 0.015 0.000 0.749 42 E HN 0.485 nan 8.360 nan 0.000 0.453 43 Y N 1.159 121.446 120.300 -0.021 0.000 2.352 43 Y HA -0.124 4.427 4.550 0.001 0.000 0.292 43 Y C 2.171 178.118 175.900 0.078 0.000 1.136 43 Y CA 1.924 60.028 58.100 0.006 0.000 1.227 43 Y CB -0.073 38.369 38.460 -0.030 0.000 0.991 43 Y HN 0.167 nan 8.280 nan 0.000 0.545 44 E N -0.590 119.662 120.200 0.087 0.000 2.031 44 E HA -0.188 4.162 4.350 0.001 0.000 0.193 44 E C 2.121 178.691 176.600 -0.050 0.000 0.994 44 E CA 1.786 58.191 56.400 0.007 0.000 0.800 44 E CB -0.262 29.471 29.700 0.055 0.000 0.752 44 E HN 0.324 nan 8.360 nan 0.000 0.447 45 V N 0.736 120.646 119.914 -0.007 0.000 2.407 45 V HA -0.213 3.908 4.120 0.001 0.000 0.248 45 V C 2.063 178.147 176.094 -0.017 0.000 1.055 45 V CA 1.887 64.183 62.300 -0.007 0.000 1.049 45 V CB -0.560 31.275 31.823 0.020 0.000 0.662 45 V HN 0.379 nan 8.190 nan 0.000 0.455 46 F N 1.016 120.846 119.950 -0.201 0.000 2.206 46 F HA -0.143 4.385 4.527 0.001 0.000 0.298 46 F C 2.334 177.950 175.800 -0.306 0.000 1.090 46 F CA 1.921 59.769 58.000 -0.253 0.000 1.323 46 F CB -0.331 38.485 39.000 -0.307 0.000 1.028 46 F HN 0.090 nan 8.300 nan 0.000 0.492 47 T N 0.529 114.888 114.554 -0.326 0.000 2.821 47 T HA -0.148 4.202 4.350 0.001 0.000 0.267 47 T C 1.882 176.414 174.700 -0.279 0.000 1.046 47 T CA 1.512 63.361 62.100 -0.419 0.000 1.139 47 T CB -0.169 68.400 68.868 -0.497 0.000 0.871 47 T HN 0.238 nan 8.240 nan 0.000 0.454 48 K N 0.878 121.163 120.400 -0.192 0.000 2.025 48 K HA -0.043 4.277 4.320 0.001 0.000 0.207 48 K C 2.469 178.992 176.600 -0.128 0.000 1.049 48 K CA 1.102 57.317 56.287 -0.121 0.000 0.933 48 K CB -0.050 32.407 32.500 -0.071 0.000 0.714 48 K HN 0.403 nan 8.250 nan 0.000 0.438 49 E N 0.784 120.888 120.200 -0.159 0.000 2.033 49 E HA -0.244 4.107 4.350 0.001 0.000 0.199 49 E C 2.047 178.545 176.600 -0.170 0.000 1.011 49 E CA 1.231 57.545 56.400 -0.143 0.000 0.815 49 E CB -0.171 29.435 29.700 -0.157 0.000 0.755 49 E HN 0.092 nan 8.360 nan 0.000 0.451 50 L N 1.443 122.471 121.223 -0.325 0.000 2.079 50 L HA -0.214 4.126 4.340 0.001 0.000 0.210 50 L C 2.219 179.021 176.870 -0.114 0.000 1.081 50 L CA 1.716 56.399 54.840 -0.260 0.000 0.752 50 L CB -0.226 41.545 42.059 -0.479 0.000 0.896 50 L HN -0.083 nan 8.230 nan 0.000 0.433 51 K N -0.202 120.129 120.400 -0.116 0.000 2.097 51 K HA -0.151 4.170 4.320 0.001 0.000 0.205 51 K C 2.022 178.608 176.600 -0.022 0.000 1.050 51 K CA 1.496 57.752 56.287 -0.052 0.000 0.938 51 K CB -0.075 32.395 32.500 -0.051 0.000 0.718 51 K HN 0.271 nan 8.250 nan 0.000 0.442 52 K N -0.005 120.380 120.400 -0.024 0.000 2.009 52 K HA -0.180 4.141 4.320 0.001 0.000 0.210 52 K C 1.991 178.611 176.600 0.032 0.000 1.049 52 K CA 1.563 57.855 56.287 0.009 0.000 0.929 52 K CB -0.401 32.105 32.500 0.010 0.000 0.714 52 K HN 0.058 nan 8.250 nan 0.000 0.440 53 L N 1.417 122.657 121.223 0.029 0.000 2.012 53 L HA -0.220 4.121 4.340 0.001 0.000 0.210 53 L C 2.488 179.388 176.870 0.050 0.000 1.073 53 L CA 2.317 57.193 54.840 0.060 0.000 0.748 53 L CB -1.017 41.088 42.059 0.078 0.000 0.891 53 L HN 0.398 nan 8.230 nan 0.000 0.431 54 T N -3.774 110.799 114.554 0.032 0.000 2.857 54 T HA -0.108 4.243 4.350 0.001 0.000 0.266 54 T C 1.832 176.542 174.700 0.016 0.000 1.048 54 T CA 1.121 63.238 62.100 0.028 0.000 1.139 54 T CB -0.598 68.293 68.868 0.039 0.000 0.874 54 T HN 0.265 nan 8.240 nan 0.000 0.455 55 N N 2.411 121.118 118.700 0.012 0.000 2.120 55 N HA 0.063 4.803 4.740 0.001 0.000 0.188 55 N C 2.200 177.705 175.510 -0.008 0.000 1.024 55 N CA 1.600 54.647 53.050 -0.005 0.000 0.852 55 N CB -0.859 37.627 38.487 -0.002 0.000 1.003 55 N HN 0.620 nan 8.380 nan 0.000 0.424 56 A N 0.957 123.808 122.820 0.051 0.000 1.969 56 A HA -0.095 4.225 4.320 0.001 0.000 0.218 56 A C 2.060 179.701 177.584 0.095 0.000 1.169 56 A CA 1.247 53.365 52.037 0.136 0.000 0.635 56 A CB -0.255 18.869 19.000 0.207 0.000 0.810 56 A HN 0.246 nan 8.150 nan 0.000 0.445 57 K N -0.483 119.941 120.400 0.040 0.000 2.155 57 K HA 0.104 4.425 4.320 0.001 0.000 0.203 57 K C 1.675 178.259 176.600 -0.027 0.000 1.052 57 K CA 0.882 57.175 56.287 0.009 0.000 0.948 57 K CB -0.227 32.274 32.500 0.002 0.000 0.728 57 K HN 0.454 nan 8.250 nan 0.000 0.448 58 L N 0.193 121.389 121.223 -0.045 0.000 2.109 58 L HA -0.068 4.273 4.340 0.001 0.000 0.207 58 L C 2.479 179.262 176.870 -0.144 0.000 1.086 58 L CA 0.801 55.597 54.840 -0.074 0.000 0.760 58 L CB -0.394 41.631 42.059 -0.057 0.000 0.910 58 L HN 0.149 nan 8.230 nan 0.000 0.437 59 A N -0.948 121.724 122.820 -0.248 0.000 1.968 59 A HA -0.132 4.189 4.320 0.001 0.000 0.217 59 A C 1.498 178.720 177.584 -0.604 0.000 1.169 59 A CA 1.336 53.062 52.037 -0.519 0.000 0.638 59 A CB -0.293 18.201 19.000 -0.844 0.000 0.812 59 A HN 0.460 nan 8.150 nan 0.000 0.446 60 Y N -1.202 119.059 120.300 -0.064 0.000 2.563 60 Y HA 0.358 4.909 4.550 0.001 0.000 0.250 60 Y C 1.438 177.273 175.900 -0.108 0.000 1.126 60 Y CA -0.703 57.345 58.100 -0.087 0.000 1.231 60 Y CB -0.154 38.238 38.460 -0.113 0.000 1.288 60 Y HN 0.242 nan 8.280 nan 0.000 0.537 61 G N 0.749 109.558 108.800 0.015 0.000 2.507 61 G HA2 0.340 4.301 3.960 0.001 0.000 0.271 61 G HA3 0.340 4.301 3.960 0.001 0.000 0.271 61 G C -0.337 174.543 174.900 -0.033 0.000 1.189 61 G CA -0.309 44.775 45.100 -0.026 0.000 0.859 61 G HN 0.157 nan 8.290 nan 0.000 0.542 62 D N -0.442 119.933 120.400 -0.042 0.000 2.425 62 D HA 0.355 4.996 4.640 0.001 0.000 0.274 62 D C 1.735 178.012 176.300 -0.039 0.000 1.242 62 D CA 0.135 54.111 54.000 -0.040 0.000 1.060 62 D CB 0.188 40.961 40.800 -0.046 0.000 1.112 62 D HN 0.401 nan 8.370 nan 0.000 0.561 63 A N -0.499 122.299 122.820 -0.037 0.000 1.978 63 A HA -0.238 4.083 4.320 0.001 0.000 0.220 63 A C 1.593 179.156 177.584 -0.035 0.000 1.170 63 A CA 1.752 53.768 52.037 -0.035 0.000 0.636 63 A CB -1.151 17.829 19.000 -0.033 0.000 0.810 63 A HN 0.676 nan 8.150 nan 0.000 0.448 64 N N -1.297 117.381 118.700 -0.035 0.000 2.268 64 N HA 0.358 5.099 4.740 0.001 0.000 0.204 64 N C 0.815 176.305 175.510 -0.034 0.000 1.124 64 N CA 0.497 53.527 53.050 -0.033 0.000 0.838 64 N CB 0.431 38.899 38.487 -0.031 0.000 0.994 64 N HN 0.559 nan 8.380 nan 0.000 0.489 65 G N 0.589 109.367 108.800 -0.036 0.000 2.143 65 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 65 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 65 G C -0.473 174.405 174.900 -0.038 0.000 0.991 65 G CA -0.352 44.727 45.100 -0.035 0.000 0.689 65 G HN 0.307 nan 8.290 nan 0.000 0.522 66 N N -0.081 118.592 118.700 -0.044 0.000 2.498 66 N HA 0.575 5.315 4.740 0.001 0.000 0.287 66 N C 0.314 175.763 175.510 -0.102 0.000 1.097 66 N CA -0.118 52.901 53.050 -0.053 0.000 0.973 66 N CB 1.307 39.770 38.487 -0.040 0.000 1.153 66 N HN 0.294 nan 8.380 nan 0.000 0.472 67 I N 0.476 120.928 120.570 -0.196 0.000 2.437 67 I HA 0.076 4.246 4.170 0.001 0.000 0.298 67 I C 0.343 176.220 176.117 -0.400 0.000 0.984 67 I CA -0.711 60.372 61.300 -0.363 0.000 1.214 67 I CB 1.307 38.892 38.000 -0.692 0.000 1.365 67 I HN 0.276 nan 8.210 nan 0.000 0.469 68 D N 5.151 125.384 120.400 -0.278 0.000 2.517 68 D HA 0.082 4.723 4.640 0.001 0.000 0.220 68 D C 0.692 176.880 176.300 -0.187 0.000 1.158 68 D CA 0.005 53.899 54.000 -0.176 0.000 0.992 68 D CB 0.203 40.945 40.800 -0.097 0.000 1.058 68 D HN 0.311 nan 8.370 nan 0.000 0.516 69 Y N 0.918 121.189 120.300 -0.048 0.000 2.315 69 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 69 Y C 1.908 177.783 175.900 -0.041 0.000 1.154 69 Y CA 0.858 58.924 58.100 -0.058 0.000 1.229 69 Y CB 0.030 38.466 38.460 -0.040 0.000 0.980 69 Y HN 0.324 nan 8.280 nan 0.000 0.540 70 D N -0.565 119.919 120.400 0.140 0.000 2.264 70 D HA -0.084 4.556 4.640 0.001 0.000 0.208 70 D C 2.111 178.441 176.300 0.050 0.000 0.966 70 D CA 1.104 55.169 54.000 0.109 0.000 0.864 70 D CB -0.253 40.648 40.800 0.170 0.000 0.933 70 D HN 0.349 nan 8.370 nan 0.000 0.499 71 A N 0.050 122.876 122.820 0.010 0.000 2.119 71 A HA 0.067 4.388 4.320 0.001 0.000 0.216 71 A C 1.228 178.779 177.584 -0.054 0.000 1.152 71 A CA 0.188 52.215 52.037 -0.015 0.000 0.708 71 A CB -0.174 18.812 19.000 -0.023 0.000 0.805 71 A HN 0.140 nan 8.150 nan 0.000 0.460 72 L N 0.584 121.752 121.223 -0.093 0.000 2.468 72 L HA 0.242 4.582 4.340 0.001 0.000 0.254 72 L C 1.087 177.912 176.870 -0.076 0.000 1.171 72 L CA -0.439 54.309 54.840 -0.153 0.000 0.809 72 L CB 0.850 42.786 42.059 -0.205 0.000 1.155 72 L HN 0.367 nan 8.230 nan 0.000 0.473 73 S N -0.009 115.643 115.700 -0.079 0.000 2.585 73 S HA 0.185 4.656 4.470 0.001 0.000 0.273 73 S C -1.937 172.648 174.600 -0.025 0.000 1.339 73 S CA -1.076 57.102 58.200 -0.037 0.000 1.028 73 S CB 0.975 64.159 63.200 -0.027 0.000 0.906 73 S HN 0.391 nan 8.310 nan 0.000 0.528 74 P HA -0.149 nan 4.420 nan 0.000 0.216 74 P C 1.470 178.767 177.300 -0.006 0.000 1.153 74 P CA 1.357 64.453 63.100 -0.007 0.000 0.858 74 P CB 0.036 31.733 31.700 -0.005 0.000 0.789 75 E N 0.035 120.232 120.200 -0.005 0.000 2.051 75 E HA -0.266 4.084 4.350 0.001 0.000 0.192 75 E C 2.012 178.613 176.600 0.000 0.000 0.991 75 E CA 1.412 57.812 56.400 -0.000 0.000 0.799 75 E CB -0.186 29.515 29.700 0.003 0.000 0.748 75 E HN -0.057 nan 8.360 nan 0.000 0.449 76 K N 0.842 121.236 120.400 -0.010 0.000 2.097 76 K HA -0.148 4.173 4.320 0.001 0.000 0.205 76 K C 2.234 178.835 176.600 0.002 0.000 1.050 76 K CA 1.387 57.665 56.287 -0.015 0.000 0.938 76 K CB -0.145 32.311 32.500 -0.074 0.000 0.718 76 K HN -0.003 nan 8.250 nan 0.000 0.442 77 R N 0.572 121.074 120.500 0.004 0.000 2.075 77 R HA -0.104 4.237 4.340 0.001 0.000 0.232 77 R C 1.788 178.088 176.300 -0.001 0.000 1.126 77 R CA 1.822 57.941 56.100 0.032 0.000 0.963 77 R CB -0.070 30.247 30.300 0.027 0.000 0.858 77 R HN 0.290 nan 8.270 nan 0.000 0.435 78 E N 0.432 120.629 120.200 -0.006 0.000 2.058 78 E HA -0.193 4.158 4.350 0.001 0.000 0.194 78 E C 0.645 177.244 176.600 -0.001 0.000 0.997 78 E CA 0.905 57.299 56.400 -0.009 0.000 0.801 78 E CB -0.066 29.632 29.700 -0.003 0.000 0.746 78 E HN 0.413 nan 8.360 nan 0.000 0.450 82 T N 1.225 115.777 114.554 -0.005 0.000 2.708 82 T HA -0.093 4.258 4.350 0.001 0.000 0.266 82 T C 1.621 176.341 174.700 0.033 0.000 1.037 82 T CA 1.756 63.871 62.100 0.024 0.000 1.146 82 T CB -0.117 68.767 68.868 0.027 0.000 0.865 82 T HN 0.056 nan 8.240 nan 0.000 0.435 83 V N 1.493 121.424 119.914 0.027 0.000 2.252 83 V HA -0.163 3.958 4.120 0.001 0.000 0.249 83 V C 1.725 177.843 176.094 0.041 0.000 1.056 83 V CA 1.274 63.591 62.300 0.029 0.000 1.022 83 V CB -0.687 31.157 31.823 0.034 0.000 0.641 83 V HN 0.388 nan 8.190 nan 0.000 0.445 87 L N 0.766 121.979 121.223 -0.017 0.000 2.375 87 L HA 0.146 4.486 4.340 0.001 0.000 0.215 87 L C 2.615 179.263 176.870 -0.369 0.000 1.108 87 L CA 0.930 55.634 54.840 -0.227 0.000 0.830 87 L CB 0.052 41.910 42.059 -0.335 0.000 0.959 87 L HN 0.210 nan 8.230 nan 0.000 0.457 88 Q N 1.127 120.914 119.800 -0.022 0.000 2.135 88 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 88 Q C -0.720 175.384 176.000 0.173 0.000 0.981 88 Q CA 2.012 57.915 55.803 0.167 0.000 0.856 88 Q CB -1.002 27.963 28.738 0.380 0.000 0.902 88 Q HN 0.266 nan 8.270 nan 0.000 0.425 89 P HA -0.090 nan 4.420 nan 0.000 0.220 89 P C 0.561 177.933 177.300 0.120 0.000 1.152 89 P CA 0.802 63.976 63.100 0.124 0.000 0.812 89 P CB -0.244 31.505 31.700 0.081 0.000 0.792 90 Y N 0.120 120.386 120.300 -0.056 0.000 2.128 90 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 90 Y C 1.894 177.875 175.900 0.134 0.000 1.154 90 Y CA 1.659 59.740 58.100 -0.033 0.000 1.149 90 Y CB -1.067 37.353 38.460 -0.068 0.000 0.976 90 Y HN -0.188 nan 8.280 nan 0.000 0.505 91 F N 0.482 120.536 119.950 0.174 0.000 2.171 91 F HA -0.174 4.354 4.527 0.001 0.000 0.300 91 F C 2.282 178.091 175.800 0.016 0.000 1.090 91 F CA 1.166 59.204 58.000 0.063 0.000 1.293 91 F CB -1.208 37.889 39.000 0.161 0.000 1.013 91 F HN 0.097 nan 8.300 nan 0.000 0.486 92 D N 0.342 120.887 120.400 0.242 0.000 2.097 92 D HA -0.186 4.454 4.640 0.001 0.000 0.195 92 D C 2.262 178.607 176.300 0.076 0.000 0.989 92 D CA 1.254 55.364 54.000 0.184 0.000 0.827 92 D CB -0.352 40.566 40.800 0.197 0.000 0.966 92 D HN 0.256 nan 8.370 nan 0.000 0.456 93 K N 0.605 121.019 120.400 0.023 0.000 2.097 93 K HA -0.063 4.257 4.320 0.001 0.000 0.206 93 K C 2.234 178.772 176.600 -0.103 0.000 1.049 93 K CA 0.597 56.861 56.287 -0.038 0.000 0.933 93 K CB -0.094 32.373 32.500 -0.055 0.000 0.717 93 K HN 0.095 nan 8.250 nan 0.000 0.442 94 L N 1.034 122.158 121.223 -0.164 0.000 2.201 94 L HA -0.131 4.210 4.340 0.001 0.000 0.212 94 L C 1.377 178.183 176.870 -0.106 0.000 1.105 94 L CA 0.680 55.432 54.840 -0.147 0.000 0.775 94 L CB -0.366 41.608 42.059 -0.141 0.000 0.913 94 L HN 0.241 nan 8.230 nan 0.000 0.440 95 N N 0.464 119.086 118.700 -0.129 0.000 2.449 95 N HA 0.020 4.761 4.740 0.001 0.000 0.191 95 N C 1.217 176.491 175.510 -0.392 0.000 1.161 95 N CA 0.859 53.745 53.050 -0.273 0.000 0.863 95 N CB 0.386 38.658 38.487 -0.358 0.000 0.980 95 N HN 0.349 nan 8.380 nan 0.000 0.458 96 G N 1.015 109.702 108.800 -0.188 0.000 2.249 96 G HA2 -0.249 3.712 3.960 0.001 0.000 0.273 96 G HA3 -0.249 3.712 3.960 0.001 0.000 0.273 96 G C -0.347 174.579 174.900 0.043 0.000 1.036 96 G CA 0.346 45.394 45.100 -0.088 0.000 0.824 96 G HN 0.415 nan 8.290 nan 0.000 0.504 97 H N -0.443 118.626 119.070 -0.002 0.000 2.670 97 H HA 0.516 5.073 4.556 0.001 0.000 0.361 97 H C 0.758 176.083 175.328 -0.005 0.000 1.169 97 H CA -0.907 55.138 56.048 -0.005 0.000 1.198 97 H CB 1.077 30.841 29.762 0.003 0.000 1.700 97 H HN 0.338 nan 8.280 nan 0.000 0.542 98 K N 0.178 120.642 120.400 0.107 0.000 2.336 98 K HA 0.132 4.453 4.320 0.001 0.000 0.262 98 K C 0.465 177.095 176.600 0.050 0.000 0.992 98 K CA -0.218 56.091 56.287 0.037 0.000 0.927 98 K CB 0.496 32.983 32.500 -0.023 0.000 0.956 98 K HN 0.370 nan 8.250 nan 0.000 0.495 99 S N 1.176 116.892 115.700 0.027 0.000 2.509 99 S HA -0.035 4.435 4.470 0.001 0.000 0.287 99 S C 1.276 175.878 174.600 0.004 0.000 1.248 99 S CA -0.264 57.955 58.200 0.031 0.000 1.089 99 S CB 0.148 63.345 63.200 -0.005 0.000 0.900 99 S HN 0.660 nan 8.310 nan 0.000 0.496 100 S N 4.892 120.634 115.700 0.071 0.000 2.399 100 S HA -0.158 4.312 4.470 0.001 0.000 0.231 100 S C 1.780 176.375 174.600 -0.009 0.000 1.022 100 S CA 1.097 59.328 58.200 0.052 0.000 0.983 100 S CB -0.436 62.881 63.200 0.196 0.000 0.803 100 S HN 0.744 nan 8.310 nan 0.000 0.480 101 K N 1.731 122.028 120.400 -0.172 0.000 2.032 101 K HA -0.060 4.260 4.320 0.001 0.000 0.209 101 K C 1.688 178.088 176.600 -0.335 0.000 1.048 101 K CA 1.826 57.721 56.287 -0.653 0.000 0.927 101 K CB -0.558 31.547 32.500 -0.659 0.000 0.712 101 K HN 0.320 nan 8.250 nan 0.000 0.441 102 E N -0.867 119.223 120.200 -0.183 0.000 2.502 102 E HA 0.056 4.407 4.350 0.001 0.000 0.194 102 E C 0.807 177.352 176.600 -0.091 0.000 1.062 102 E CA 0.289 56.617 56.400 -0.120 0.000 0.867 102 E CB 0.513 30.163 29.700 -0.083 0.000 0.888 102 E HN 0.105 nan 8.360 nan 0.000 0.510 103 V N -0.098 119.759 119.914 -0.095 0.000 3.556 103 V HA 0.221 4.341 4.120 0.001 0.000 0.287 103 V C 0.366 176.416 176.094 -0.073 0.000 1.422 103 V CA 0.131 62.377 62.300 -0.089 0.000 1.038 103 V CB 0.249 32.001 31.823 -0.119 0.000 0.850 103 V HN 0.090 nan 8.190 nan 0.000 0.437 104 L N 0.497 121.697 121.223 -0.039 0.000 2.322 104 L HA 0.535 4.875 4.340 0.001 0.000 0.269 104 L C 0.889 177.799 176.870 0.068 0.000 1.012 104 L CA -0.419 54.451 54.840 0.050 0.000 0.815 104 L CB 2.056 44.211 42.059 0.160 0.000 1.295 104 L HN 0.237 nan 8.230 nan 0.000 0.438 105 T N -2.450 112.177 114.554 0.121 0.000 2.698 105 T HA 0.022 4.373 4.350 0.001 0.000 0.295 105 T C 0.709 175.496 174.700 0.146 0.000 1.007 105 T CA -0.129 62.033 62.100 0.104 0.000 0.980 105 T CB 0.972 69.903 68.868 0.105 0.000 1.036 105 T HN 0.723 nan 8.240 nan 0.000 0.526 106 Q N -0.091 119.780 119.800 0.120 0.000 2.079 106 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 106 Q C 2.181 178.298 176.000 0.195 0.000 0.974 106 Q CA 1.597 57.494 55.803 0.157 0.000 0.840 106 Q CB -0.167 28.633 28.738 0.103 0.000 0.898 106 Q HN 0.857 nan 8.270 nan 0.000 0.430 107 E N 0.334 120.618 120.200 0.140 0.000 2.077 107 E HA -0.209 4.142 4.350 0.001 0.000 0.193 107 E C 1.943 178.632 176.600 0.148 0.000 0.989 107 E CA 1.358 57.825 56.400 0.112 0.000 0.800 107 E CB 0.021 29.764 29.700 0.071 0.000 0.746 107 E HN 0.452 nan 8.360 nan 0.000 0.452 108 E N 0.011 120.348 120.200 0.229 0.000 2.110 108 E HA -0.177 4.173 4.350 0.001 0.000 0.193 108 E C 1.778 178.662 176.600 0.473 0.000 0.988 108 E CA 0.678 57.306 56.400 0.380 0.000 0.804 108 E CB -0.115 29.857 29.700 0.454 0.000 0.745 108 E HN 0.171 nan 8.360 nan 0.000 0.458 109 F N 1.754 121.848 119.950 0.240 0.000 2.234 109 F HA -0.129 4.398 4.527 0.001 0.000 0.299 109 F C 1.780 177.718 175.800 0.231 0.000 1.087 109 F CA 1.578 59.735 58.000 0.262 0.000 1.340 109 F CB -0.067 39.038 39.000 0.175 0.000 1.031 109 F HN -0.079 nan 8.300 nan 0.000 0.500 110 D N -0.534 119.950 120.400 0.139 0.000 2.123 110 D HA -0.127 4.513 4.640 0.001 0.000 0.200 110 D C 2.317 178.584 176.300 -0.055 0.000 0.976 110 D CA 1.218 55.211 54.000 -0.012 0.000 0.831 110 D CB 0.007 40.824 40.800 0.029 0.000 0.974 110 D HN 0.166 nan 8.370 nan 0.000 0.469 111 R N -0.910 119.569 120.500 -0.035 0.000 2.096 111 R HA -0.098 4.243 4.340 0.001 0.000 0.235 111 R C 0.841 177.116 176.300 -0.042 0.000 1.127 111 R CA 0.406 56.400 56.100 -0.175 0.000 0.968 111 R CB -0.468 29.540 30.300 -0.486 0.000 0.861 111 R HN 0.270 nan 8.270 nan 0.000 0.440 115 A N 1.661 124.466 122.820 -0.026 0.000 1.865 115 A HA -0.044 4.277 4.320 0.001 0.000 0.217 115 A C 1.240 178.851 177.584 0.045 0.000 1.191 115 A CA 0.925 53.003 52.037 0.068 0.000 0.623 115 A CB -0.747 18.401 19.000 0.246 0.000 0.826 115 A HN 0.168 nan 8.150 nan 0.000 0.444 119 H N 1.516 120.652 119.070 0.110 0.000 2.353 119 H HA 0.021 4.577 4.556 0.001 0.000 0.300 119 H C 2.103 177.494 175.328 0.105 0.000 1.090 119 H CA 2.230 58.372 56.048 0.156 0.000 1.327 119 H CB 0.182 30.016 29.762 0.120 0.000 1.383 119 H HN 0.512 nan 8.280 nan 0.000 0.508 120 E N 0.235 120.575 120.200 0.233 0.000 2.077 120 E HA -0.130 4.220 4.350 0.001 0.000 0.193 120 E C 2.513 179.146 176.600 0.055 0.000 0.989 120 E CA 1.189 57.694 56.400 0.175 0.000 0.800 120 E CB -0.039 29.837 29.700 0.294 0.000 0.746 120 E HN 0.475 nan 8.360 nan 0.000 0.452 121 I N 0.133 120.729 120.570 0.043 0.000 2.163 121 I HA -0.278 3.892 4.170 0.001 0.000 0.243 121 I C 2.310 178.267 176.117 -0.266 0.000 1.085 121 I CA 0.814 62.048 61.300 -0.110 0.000 1.347 121 I CB -0.192 37.724 38.000 -0.140 0.000 1.044 121 I HN 0.074 nan 8.210 nan 0.000 0.408 122 V N 0.723 120.471 119.914 -0.277 0.000 2.407 122 V HA -0.261 3.860 4.120 0.001 0.000 0.248 122 V C 2.534 178.457 176.094 -0.285 0.000 1.055 122 V CA 1.720 63.810 62.300 -0.350 0.000 1.049 122 V CB -0.801 30.829 31.823 -0.322 0.000 0.662 122 V HN 0.367 nan 8.190 nan 0.000 0.455 123 R N -0.476 119.899 120.500 -0.209 0.000 2.120 123 R HA -0.123 4.218 4.340 0.001 0.000 0.234 123 R C 2.210 178.434 176.300 -0.127 0.000 1.123 123 R CA 1.387 57.399 56.100 -0.147 0.000 0.975 123 R CB -0.467 29.793 30.300 -0.067 0.000 0.866 123 R HN 0.432 nan 8.270 nan 0.000 0.446 124 V N 1.335 121.170 119.914 -0.132 0.000 2.358 124 V HA -0.208 3.913 4.120 0.001 0.000 0.246 124 V C 2.159 178.177 176.094 -0.126 0.000 1.047 124 V CA 1.551 63.781 62.300 -0.116 0.000 1.035 124 V CB -0.291 31.463 31.823 -0.116 0.000 0.658 124 V HN 0.183 nan 8.190 nan 0.000 0.452 125 K N 0.762 121.055 120.400 -0.177 0.000 2.097 125 K HA -0.084 4.237 4.320 0.001 0.000 0.205 125 K C 2.159 178.680 176.600 -0.131 0.000 1.050 125 K CA 1.835 58.027 56.287 -0.159 0.000 0.938 125 K CB -0.902 31.463 32.500 -0.226 0.000 0.718 125 K HN 0.699 nan 8.250 nan 0.000 0.442 126 T N -1.648 112.813 114.554 -0.156 0.000 3.081 126 T HA 0.118 4.468 4.350 0.001 0.000 0.250 126 T C 0.424 175.064 174.700 -0.101 0.000 1.100 126 T CA -0.212 61.807 62.100 -0.135 0.000 1.038 126 T CB -0.098 68.662 68.868 -0.180 0.000 0.962 126 T HN 0.171 nan 8.240 nan 0.000 0.516 127 K N 1.292 121.636 120.400 -0.093 0.000 3.016 127 K HA -0.160 4.160 4.320 0.001 0.000 0.262 127 K C -0.035 176.528 176.600 -0.063 0.000 1.043 127 K CA 0.751 56.996 56.287 -0.070 0.000 0.761 127 K CB -2.373 30.093 32.500 -0.056 0.000 1.230 127 K HN 0.702 nan 8.250 nan 0.000 0.485 128 S N -0.683 114.974 115.700 -0.073 0.000 2.500 128 S HA 0.453 4.924 4.470 0.001 0.000 0.301 128 S C 0.815 175.392 174.600 -0.037 0.000 1.092 128 S CA 0.003 58.170 58.200 -0.056 0.000 1.030 128 S CB 2.027 65.186 63.200 -0.068 0.000 1.031 128 S HN 0.249 nan 8.310 nan 0.000 0.483 129 T N 0.803 115.346 114.554 -0.018 0.000 3.069 129 T HA 0.435 4.786 4.350 0.001 0.000 0.252 129 T C 0.928 175.641 174.700 0.021 0.000 1.053 129 T CA 0.259 62.360 62.100 0.001 0.000 0.964 129 T CB -0.074 68.791 68.868 -0.005 0.000 1.005 129 T HN 0.815 nan 8.240 nan 0.000 0.532 130 G N 1.209 110.020 108.800 0.018 0.000 3.099 130 G HA2 0.653 4.613 3.960 0.001 0.000 0.151 130 G HA3 0.653 4.613 3.960 0.001 0.000 0.151 130 G C -0.349 174.587 174.900 0.061 0.000 1.265 130 G CA -0.538 44.583 45.100 0.036 0.000 0.981 130 G HN 0.548 nan 8.290 nan 0.000 0.601 131 A N -0.495 122.362 122.820 0.060 0.000 2.409 131 A HA 0.556 4.877 4.320 0.001 0.000 0.262 131 A C -0.421 177.200 177.584 0.061 0.000 1.113 131 A CA -0.142 51.949 52.037 0.090 0.000 0.790 131 A CB -0.140 18.907 19.000 0.079 0.000 1.046 131 A HN 0.363 nan 8.150 nan 0.000 0.496 132 I N 3.187 123.810 120.570 0.088 0.000 2.342 132 I HA 0.199 4.370 4.170 0.001 0.000 0.291 132 I C 0.259 176.380 176.117 0.007 0.000 1.010 132 I CA 0.021 61.295 61.300 -0.043 0.000 1.308 132 I CB 1.153 38.990 38.000 -0.272 0.000 1.400 132 I HN 0.405 nan 8.210 nan 0.000 0.488 133 K N 5.910 126.280 120.400 -0.051 0.000 2.211 133 K HA 0.226 4.546 4.320 0.001 0.000 0.275 133 K C 1.105 177.667 176.600 -0.063 0.000 1.024 133 K CA -0.385 55.897 56.287 -0.008 0.000 0.887 133 K CB 1.707 34.203 32.500 -0.007 0.000 1.084 133 K HN 0.513 nan 8.250 nan 0.000 0.463 134 V N 0.894 120.822 119.914 0.023 0.000 2.568 134 V HA -0.297 3.824 4.120 0.001 0.000 0.253 134 V C 1.460 177.543 176.094 -0.018 0.000 1.072 134 V CA 1.495 63.802 62.300 0.012 0.000 1.084 134 V CB -0.758 31.148 31.823 0.139 0.000 0.676 134 V HN 0.623 nan 8.190 nan 0.000 0.469 135 E N 2.104 122.299 120.200 -0.007 0.000 2.086 135 E HA -0.276 4.075 4.350 0.001 0.000 0.200 135 E C 2.197 178.776 176.600 -0.035 0.000 1.012 135 E CA 2.143 58.536 56.400 -0.012 0.000 0.812 135 E CB -0.470 29.225 29.700 -0.007 0.000 0.743 135 E HN 0.975 nan 8.360 nan 0.000 0.453 136 E N 0.697 120.859 120.200 -0.063 0.000 2.481 136 E HA 0.020 4.371 4.350 0.001 0.000 0.195 136 E C -0.017 176.518 176.600 -0.108 0.000 1.047 136 E CA 0.069 56.423 56.400 -0.077 0.000 0.867 136 E CB 0.276 29.927 29.700 -0.081 0.000 0.858 136 E HN -0.023 nan 8.360 nan 0.000 0.513 137 V N 3.415 123.243 119.914 -0.142 0.000 2.614 137 V HA 0.164 4.285 4.120 0.001 0.000 0.291 137 V C -2.059 174.011 176.094 -0.041 0.000 1.049 137 V CA -1.593 60.612 62.300 -0.157 0.000 1.038 137 V CB 0.975 32.638 31.823 -0.267 0.000 0.980 137 V HN 0.145 nan 8.190 nan 0.000 0.481 138 P HA 0.169 nan 4.420 nan 0.000 0.272 138 P C 0.811 178.159 177.300 0.081 0.000 1.223 138 P CA -0.261 62.876 63.100 0.061 0.000 0.784 138 P CB 0.666 32.437 31.700 0.119 0.000 0.923 139 E N 1.600 121.824 120.200 0.041 0.000 2.085 139 E HA -0.214 4.137 4.350 0.001 0.000 0.194 139 E C 1.789 178.388 176.600 -0.001 0.000 0.994 139 E CA 1.648 58.061 56.400 0.022 0.000 0.801 139 E CB -0.469 29.234 29.700 0.005 0.000 0.743 139 E HN 0.502 nan 8.360 nan 0.000 0.453 140 A N 0.146 122.939 122.820 -0.045 0.000 2.131 140 A HA -0.164 4.157 4.320 0.001 0.000 0.220 140 A C 1.299 178.718 177.584 -0.275 0.000 1.158 140 A CA 1.184 53.109 52.037 -0.187 0.000 0.665 140 A CB -0.318 18.506 19.000 -0.293 0.000 0.795 140 A HN 0.254 nan 8.150 nan 0.000 0.460 141 Y N -1.321 118.986 120.300 0.012 0.000 2.430 141 Y HA 0.179 4.730 4.550 0.001 0.000 0.254 141 Y C 1.973 177.916 175.900 0.072 0.000 1.088 141 Y CA 0.064 58.183 58.100 0.031 0.000 1.267 141 Y CB 0.219 38.680 38.460 0.002 0.000 1.204 141 Y HN 0.187 nan 8.280 nan 0.000 0.515 142 K N 0.669 121.177 120.400 0.180 0.000 2.044 142 K HA -0.260 4.061 4.320 0.001 0.000 0.210 142 K C 1.935 178.658 176.600 0.205 0.000 1.049 142 K CA 2.059 58.453 56.287 0.179 0.000 0.927 142 K CB -0.080 32.485 32.500 0.107 0.000 0.713 142 K HN 0.325 nan 8.250 nan 0.000 0.443 143 E N 0.951 121.230 120.200 0.132 0.000 2.106 143 E HA -0.170 4.181 4.350 0.001 0.000 0.192 143 E C 2.077 178.746 176.600 0.115 0.000 0.984 143 E CA 0.876 57.337 56.400 0.101 0.000 0.806 143 E CB 0.165 29.897 29.700 0.053 0.000 0.750 143 E HN 0.186 nan 8.360 nan 0.000 0.458 144 R N -0.290 120.295 120.500 0.142 0.000 2.081 144 R HA -0.088 4.253 4.340 0.001 0.000 0.235 144 R C 1.276 177.690 176.300 0.191 0.000 1.131 144 R CA 0.801 56.992 56.100 0.152 0.000 0.960 144 R CB -0.394 30.022 30.300 0.194 0.000 0.856 144 R HN 0.130 nan 8.270 nan 0.000 0.436 148 A N 1.999 124.826 122.820 0.012 0.000 1.897 148 A HA -0.086 4.235 4.320 0.001 0.000 0.215 148 A C 1.880 179.500 177.584 0.059 0.000 1.181 148 A CA 1.311 53.393 52.037 0.075 0.000 0.620 148 A CB -0.227 18.833 19.000 0.099 0.000 0.821 148 A HN 0.208 nan 8.150 nan 0.000 0.443 149 E N -0.030 120.089 120.200 -0.135 0.000 2.085 149 E HA -0.250 4.100 4.350 0.001 0.000 0.194 149 E C 2.183 178.773 176.600 -0.016 0.000 0.994 149 E CA 1.540 57.863 56.400 -0.129 0.000 0.801 149 E CB -0.282 29.204 29.700 -0.355 0.000 0.743 149 E HN 0.756 nan 8.360 nan 0.000 0.453 150 Q N -0.453 119.350 119.800 0.005 0.000 2.079 150 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 150 Q C 1.069 177.148 176.000 0.132 0.000 0.974 150 Q CA 0.572 56.409 55.803 0.057 0.000 0.840 150 Q CB -0.101 28.667 28.738 0.049 0.000 0.898 150 Q HN 0.086 nan 8.270 nan 0.000 0.430 154 Y N 2.494 122.666 120.300 -0.213 0.000 2.128 154 Y HA -0.222 4.328 4.550 0.001 0.000 0.284 154 Y C 2.063 177.738 175.900 -0.375 0.000 1.154 154 Y CA 2.368 60.294 58.100 -0.289 0.000 1.149 154 Y CB -0.343 37.900 38.460 -0.362 0.000 0.976 154 Y HN -0.105 nan 8.280 nan 0.000 0.505 155 V N 0.654 120.226 119.914 -0.571 0.000 2.307 155 V HA -0.275 3.846 4.120 0.001 0.000 0.245 155 V C 2.148 177.942 176.094 -0.500 0.000 1.045 155 V CA 2.256 64.129 62.300 -0.713 0.000 1.024 155 V CB -0.833 30.469 31.823 -0.869 0.000 0.651 155 V HN 0.412 nan 8.190 nan 0.000 0.449 156 D N 0.044 120.253 120.400 -0.319 0.000 2.158 156 D HA -0.208 4.433 4.640 0.001 0.000 0.197 156 D C 2.153 178.277 176.300 -0.292 0.000 0.995 156 D CA 1.534 55.394 54.000 -0.234 0.000 0.846 156 D CB -0.062 40.679 40.800 -0.098 0.000 0.941 156 D HN 0.550 nan 8.370 nan 0.000 0.456 157 E N -0.204 119.831 120.200 -0.275 0.000 2.110 157 E HA -0.141 4.210 4.350 0.001 0.000 0.193 157 E C 2.066 178.484 176.600 -0.304 0.000 0.988 157 E CA 0.880 57.129 56.400 -0.253 0.000 0.804 157 E CB 0.093 29.675 29.700 -0.197 0.000 0.745 157 E HN 0.264 nan 8.360 nan 0.000 0.458 158 K N 0.244 120.399 120.400 -0.409 0.000 2.211 158 K HA -0.085 4.235 4.320 0.001 0.000 0.203 158 K C 2.006 178.430 176.600 -0.293 0.000 1.050 158 K CA 1.335 57.400 56.287 -0.369 0.000 0.945 158 K CB 0.206 32.419 32.500 -0.478 0.000 0.732 158 K HN 0.181 nan 8.250 nan 0.000 0.451 159 V N -0.342 119.374 119.914 -0.330 0.000 3.650 159 V HA 0.080 4.201 4.120 0.001 0.000 0.271 159 V C 0.918 176.786 176.094 -0.376 0.000 1.281 159 V CA -0.202 61.920 62.300 -0.296 0.000 1.120 159 V CB -0.713 30.964 31.823 -0.244 0.000 0.856 159 V HN 0.159 nan 8.190 nan 0.000 0.443 160 R N 0.000 120.248 120.500 -0.421 0.000 2.786 160 R HA 0.000 4.341 4.340 0.001 0.000 0.208 160 R CA 0.000 55.938 56.100 -0.271 0.000 0.921 160 R CB 0.000 30.143 30.300 -0.261 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535