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 2c8g_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSAFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.563 174.700 -0.229 0.000 1.109 45 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 45 T CB 0.000 68.849 68.868 -0.033 0.000 0.612 46 Y N 1.843 122.116 120.300 -0.045 0.000 2.376 46 Y HA 0.579 5.111 4.550 -0.029 0.000 0.340 46 Y C 0.239 176.071 175.900 -0.113 0.000 0.965 46 Y CA -0.758 57.304 58.100 -0.064 0.000 1.078 46 Y CB 2.002 40.431 38.460 -0.053 0.000 1.193 46 Y HN 0.606 nan 8.280 nan 0.000 0.452 47 Q N 2.927 122.690 119.800 -0.062 0.000 2.286 47 Q HA 0.131 4.453 4.340 -0.029 0.000 0.267 47 Q C -0.865 174.967 176.000 -0.280 0.000 1.028 47 Q CA 0.094 55.739 55.803 -0.263 0.000 0.901 47 Q CB 0.589 29.047 28.738 -0.467 0.000 1.183 47 Q HN 0.671 nan 8.270 nan 0.000 0.392 48 E N 4.504 124.562 120.200 -0.237 0.000 2.114 48 E HA 0.245 4.578 4.350 -0.029 0.000 0.266 48 E C -1.196 175.304 176.600 -0.167 0.000 0.896 48 E CA -0.661 55.693 56.400 -0.077 0.000 0.750 48 E CB 0.531 30.271 29.700 0.068 0.000 1.121 48 E HN 0.576 nan 8.360 nan 0.000 0.413 49 F N 2.341 122.303 119.950 0.021 0.000 2.495 49 F HA 0.086 4.593 4.527 -0.033 0.000 0.365 49 F C 1.663 177.466 175.800 0.005 0.000 1.090 49 F CA 0.232 58.224 58.000 -0.014 0.000 1.235 49 F CB 1.235 40.210 39.000 -0.041 0.000 1.119 49 F HN 0.459 nan 8.300 nan 0.000 0.562 50 T N -1.384 113.256 114.554 0.143 0.000 3.084 50 T HA 0.173 4.506 4.350 -0.029 0.000 0.270 50 T C -0.001 174.733 174.700 0.056 0.000 1.008 50 T CA -0.423 61.717 62.100 0.067 0.000 0.900 50 T CB -0.249 68.638 68.868 0.031 0.000 1.084 50 T HN 0.559 nan 8.240 nan 0.000 0.538 51 N N 0.345 119.100 118.700 0.093 0.000 2.493 51 N HA 0.268 4.991 4.740 -0.029 0.000 0.279 51 N C 0.219 175.767 175.510 0.063 0.000 1.082 51 N CA -0.388 52.700 53.050 0.063 0.000 0.963 51 N CB 1.743 40.268 38.487 0.064 0.000 1.627 51 N HN 0.006 nan 8.380 nan 0.000 0.499 52 I N 1.663 122.248 120.570 0.025 0.000 2.208 52 I HA -0.246 3.907 4.170 -0.029 0.000 0.245 52 I C 1.522 177.644 176.117 0.008 0.000 1.097 52 I CA 1.187 62.492 61.300 0.008 0.000 1.363 52 I CB 0.000 37.997 38.000 -0.005 0.000 1.051 52 I HN 0.549 nan 8.210 nan 0.000 0.413 53 D N 0.137 120.549 120.400 0.020 0.000 2.144 53 D HA -0.212 4.411 4.640 -0.029 0.000 0.200 53 D C 2.037 178.358 176.300 0.035 0.000 0.978 53 D CA 0.974 54.987 54.000 0.022 0.000 0.833 53 D CB -0.233 40.582 40.800 0.024 0.000 0.961 53 D HN 0.473 nan 8.370 nan 0.000 0.470 54 Q N 0.824 120.667 119.800 0.072 0.000 2.077 54 Q HA -0.194 4.129 4.340 -0.029 0.000 0.206 54 Q C 2.124 178.159 176.000 0.059 0.000 0.989 54 Q CA 1.831 57.720 55.803 0.143 0.000 0.853 54 Q CB -0.034 28.850 28.738 0.243 0.000 0.907 54 Q HN 0.186 nan 8.270 nan 0.000 0.418 55 A N 0.826 123.577 122.820 -0.115 0.000 1.898 55 A HA -0.198 4.105 4.320 -0.029 0.000 0.216 55 A C 2.026 179.432 177.584 -0.295 0.000 1.181 55 A CA 1.638 53.337 52.037 -0.562 0.000 0.620 55 A CB -0.505 18.250 19.000 -0.409 0.000 0.819 55 A HN 0.353 nan 8.150 nan 0.000 0.442 56 K N -0.458 119.875 120.400 -0.113 0.000 2.057 56 K HA -0.065 4.238 4.320 -0.029 0.000 0.207 56 K C 2.174 178.706 176.600 -0.114 0.000 1.049 56 K CA 1.085 57.334 56.287 -0.063 0.000 0.931 56 K CB -0.278 32.232 32.500 0.015 0.000 0.714 56 K HN 0.391 nan 8.250 nan 0.000 0.440 57 A N 0.211 123.003 122.820 -0.047 0.000 1.933 57 A HA -0.191 4.112 4.320 -0.029 0.000 0.218 57 A C 1.879 179.443 177.584 -0.034 0.000 1.175 57 A CA 1.314 53.336 52.037 -0.026 0.000 0.628 57 A CB -0.918 18.100 19.000 0.030 0.000 0.814 57 A HN 0.689 nan 8.150 nan 0.000 0.444 58 W N 0.635 121.812 121.300 -0.205 0.000 2.381 58 W HA -0.029 4.615 4.660 -0.027 0.000 0.301 58 W C 2.223 178.534 176.519 -0.345 0.000 1.205 58 W CA 1.949 59.184 57.345 -0.184 0.000 1.285 58 W CB -0.412 28.973 29.460 -0.124 0.000 1.133 58 W HN 0.263 nan 8.180 nan 0.000 0.521 59 G N 0.110 108.694 108.800 -0.359 0.000 2.421 59 G HA2 -0.350 3.592 3.960 -0.029 0.000 0.216 59 G HA3 -0.350 3.592 3.960 -0.029 0.000 0.216 59 G C 1.235 175.585 174.900 -0.917 0.000 1.171 59 G CA 1.372 45.766 45.100 -1.177 0.000 0.775 59 G HN 0.417 nan 8.290 nan 0.000 0.543 60 N N 0.763 119.145 118.700 -0.530 0.000 2.120 60 N HA -0.030 4.693 4.740 -0.029 0.000 0.188 60 N C 2.555 177.942 175.510 -0.205 0.000 1.024 60 N CA 0.916 53.854 53.050 -0.186 0.000 0.852 60 N CB -0.167 38.270 38.487 -0.082 0.000 1.003 60 N HN 0.344 nan 8.380 nan 0.000 0.424 61 A N 0.981 123.634 122.820 -0.279 0.000 1.908 61 A HA -0.210 4.093 4.320 -0.029 0.000 0.218 61 A C 2.071 179.413 177.584 -0.404 0.000 1.181 61 A CA 1.359 53.221 52.037 -0.293 0.000 0.627 61 A CB -0.344 18.485 19.000 -0.286 0.000 0.818 61 A HN 0.199 nan 8.150 nan 0.000 0.445 62 Q N -1.778 117.672 119.800 -0.584 0.000 2.123 62 Q HA -0.120 4.203 4.340 -0.029 0.000 0.199 62 Q C 1.863 177.312 176.000 -0.918 0.000 0.966 62 Q CA 1.570 56.992 55.803 -0.635 0.000 0.845 62 Q CB -0.794 27.547 28.738 -0.661 0.000 0.907 62 Q HN 0.853 nan 8.270 nan 0.000 0.439 63 Y N 2.078 121.847 120.300 -0.884 0.000 2.274 63 Y HA -0.164 4.370 4.550 -0.027 0.000 0.290 63 Y C 1.719 177.231 175.900 -0.648 0.000 1.145 63 Y CA 1.430 58.928 58.100 -1.004 0.000 1.203 63 Y CB 0.128 38.422 38.460 -0.277 0.000 0.984 63 Y HN 0.011 nan 8.280 nan 0.000 0.533 64 K N 0.062 120.195 120.400 -0.444 0.000 2.211 64 K HA -0.134 4.169 4.320 -0.029 0.000 0.203 64 K C 1.787 178.196 176.600 -0.318 0.000 1.050 64 K CA 1.468 57.565 56.287 -0.317 0.000 0.945 64 K CB -0.104 32.298 32.500 -0.163 0.000 0.732 64 K HN 0.346 nan 8.250 nan 0.000 0.451 65 K N -0.187 120.009 120.400 -0.340 0.000 2.296 65 K HA -0.059 4.244 4.320 -0.029 0.000 0.200 65 K C 1.717 178.271 176.600 -0.076 0.000 1.048 65 K CA 0.705 56.882 56.287 -0.184 0.000 0.966 65 K CB -0.015 32.405 32.500 -0.134 0.000 0.754 65 K HN 0.059 nan 8.250 nan 0.000 0.466 66 Y N 0.879 121.032 120.300 -0.245 0.000 2.089 66 Y HA -0.075 4.457 4.550 -0.030 0.000 0.282 66 Y C 1.804 177.590 175.900 -0.191 0.000 1.139 66 Y CA 1.068 59.034 58.100 -0.222 0.000 1.123 66 Y CB -1.035 37.244 38.460 -0.301 0.000 0.980 66 Y HN 0.269 nan 8.280 nan 0.000 0.493 67 G N 0.240 108.999 108.800 -0.067 0.000 2.326 67 G HA2 -0.220 3.723 3.960 -0.029 0.000 0.286 67 G HA3 -0.220 3.723 3.960 -0.029 0.000 0.286 67 G C -0.584 174.287 174.900 -0.048 0.000 1.096 67 G CA -0.204 44.855 45.100 -0.069 0.000 1.003 67 G HN 0.164 nan 8.290 nan 0.000 0.503 68 L N 1.303 122.493 121.223 -0.055 0.000 2.397 68 L HA 0.561 4.883 4.340 -0.029 0.000 0.271 68 L C 1.506 178.365 176.870 -0.018 0.000 1.148 68 L CA 0.397 55.217 54.840 -0.034 0.000 0.825 68 L CB 1.218 43.274 42.059 -0.005 0.000 1.117 68 L HN 0.717 nan 8.230 nan 0.000 0.456 69 S N 2.915 118.604 115.700 -0.018 0.000 2.614 69 S HA 0.172 4.624 4.470 -0.029 0.000 0.265 69 S C 1.136 175.738 174.600 0.004 0.000 1.303 69 S CA -0.281 57.915 58.200 -0.007 0.000 1.000 69 S CB 0.591 63.786 63.200 -0.009 0.000 0.935 69 S HN 0.672 nan 8.310 nan 0.000 0.551 70 K N 0.656 121.061 120.400 0.008 0.000 2.063 70 K HA -0.146 4.157 4.320 -0.029 0.000 0.208 70 K C 2.216 178.824 176.600 0.014 0.000 1.048 70 K CA 1.817 58.113 56.287 0.015 0.000 0.928 70 K CB -0.649 31.859 32.500 0.014 0.000 0.713 70 K HN 0.813 nan 8.250 nan 0.000 0.442 71 S N 0.170 115.875 115.700 0.009 0.000 2.406 71 S HA -0.107 4.346 4.470 -0.029 0.000 0.228 71 S C 1.674 176.276 174.600 0.003 0.000 1.020 71 S CA 0.931 59.136 58.200 0.009 0.000 0.965 71 S CB -0.126 63.079 63.200 0.009 0.000 0.798 71 S HN 0.385 nan 8.310 nan 0.000 0.488 72 E N 1.512 121.707 120.200 -0.008 0.000 2.072 72 E HA -0.046 4.286 4.350 -0.029 0.000 0.191 72 E C 2.147 178.732 176.600 -0.025 0.000 0.985 72 E CA 0.957 57.340 56.400 -0.030 0.000 0.801 72 E CB -0.073 29.597 29.700 -0.051 0.000 0.750 72 E HN 0.563 nan 8.360 nan 0.000 0.452 73 K N 0.751 121.154 120.400 0.004 0.000 2.097 73 K HA -0.139 4.164 4.320 -0.029 0.000 0.205 73 K C 2.001 178.616 176.600 0.025 0.000 1.050 73 K CA 0.975 57.277 56.287 0.026 0.000 0.938 73 K CB -0.000 32.533 32.500 0.056 0.000 0.718 73 K HN 0.142 nan 8.250 nan 0.000 0.442 74 E N 0.532 120.746 120.200 0.024 0.000 2.106 74 E HA -0.162 4.171 4.350 -0.029 0.000 0.192 74 E C 2.024 178.645 176.600 0.035 0.000 0.984 74 E CA 0.961 57.380 56.400 0.031 0.000 0.806 74 E CB -0.035 29.682 29.700 0.028 0.000 0.750 74 E HN 0.314 nan 8.360 nan 0.000 0.458 75 A N 1.127 123.960 122.820 0.021 0.000 1.898 75 A HA -0.135 4.167 4.320 -0.029 0.000 0.216 75 A C 2.142 179.742 177.584 0.027 0.000 1.181 75 A CA 0.864 52.915 52.037 0.023 0.000 0.620 75 A CB -0.492 18.510 19.000 0.003 0.000 0.819 75 A HN 0.122 nan 8.150 nan 0.000 0.442 76 I N -0.360 120.207 120.570 -0.004 0.000 2.226 76 I HA -0.225 3.928 4.170 -0.029 0.000 0.245 76 I C 2.330 178.502 176.117 0.091 0.000 1.100 76 I CA 1.102 62.405 61.300 0.006 0.000 1.374 76 I CB -0.296 37.678 38.000 -0.044 0.000 1.057 76 I HN 0.150 nan 8.210 nan 0.000 0.413 77 V N -0.068 119.894 119.914 0.080 0.000 2.343 77 V HA -0.284 3.819 4.120 -0.029 0.000 0.247 77 V C 2.517 178.689 176.094 0.131 0.000 1.051 77 V CA 2.134 64.504 62.300 0.117 0.000 1.036 77 V CB -0.500 31.381 31.823 0.098 0.000 0.654 77 V HN 0.369 nan 8.190 nan 0.000 0.451 78 S N -1.500 114.258 115.700 0.096 0.000 2.399 78 S HA -0.205 4.248 4.470 -0.029 0.000 0.231 78 S C 1.813 176.452 174.600 0.065 0.000 1.022 78 S CA 1.664 59.905 58.200 0.068 0.000 0.983 78 S CB -0.400 62.836 63.200 0.060 0.000 0.803 78 S HN 0.719 nan 8.310 nan 0.000 0.480 79 Y N 2.834 123.123 120.300 -0.018 0.000 2.145 79 Y HA -0.221 4.311 4.550 -0.030 0.000 0.286 79 Y C 2.745 178.639 175.900 -0.009 0.000 1.145 79 Y CA 2.040 60.121 58.100 -0.031 0.000 1.148 79 Y CB -1.010 37.392 38.460 -0.097 0.000 0.981 79 Y HN 0.389 nan 8.280 nan 0.000 0.507 80 T N -1.844 112.742 114.554 0.054 0.000 2.881 80 T HA -0.224 4.108 4.350 -0.029 0.000 0.270 80 T C 1.860 176.484 174.700 -0.127 0.000 1.068 80 T CA 1.710 63.814 62.100 0.007 0.000 1.131 80 T CB -0.381 68.598 68.868 0.186 0.000 0.871 80 T HN 0.336 nan 8.240 nan 0.000 0.479 81 K N 1.708 122.008 120.400 -0.167 0.000 2.044 81 K HA 0.041 4.344 4.320 -0.029 0.000 0.204 81 K C 0.808 177.233 176.600 -0.291 0.000 1.049 81 K CA 1.211 57.279 56.287 -0.366 0.000 0.945 81 K CB 0.209 32.531 32.500 -0.297 0.000 0.724 81 K HN 0.456 nan 8.250 nan 0.000 0.440 82 S N -0.465 115.097 115.700 -0.230 0.000 2.422 82 S HA 0.417 4.870 4.470 -0.029 0.000 0.226 82 S C 0.414 174.868 174.600 -0.245 0.000 1.242 82 S CA -0.345 57.739 58.200 -0.193 0.000 1.231 82 S CB 1.385 64.515 63.200 -0.117 0.000 1.067 82 S HN 0.307 nan 8.310 nan 0.000 0.462 83 A N 1.884 124.452 122.820 -0.419 0.000 1.898 83 A HA 0.012 4.315 4.320 -0.029 0.000 0.216 83 A C 2.260 179.725 177.584 -0.198 0.000 1.181 83 A CA 1.723 53.389 52.037 -0.618 0.000 0.620 83 A CB -0.955 17.518 19.000 -0.879 0.000 0.819 83 A HN 0.552 nan 8.150 nan 0.000 0.442 84 S N -0.792 114.830 115.700 -0.129 0.000 2.382 84 S HA -0.169 4.284 4.470 -0.029 0.000 0.228 84 S C 1.883 176.477 174.600 -0.010 0.000 1.027 84 S CA 1.779 59.957 58.200 -0.037 0.000 0.991 84 S CB -0.218 62.960 63.200 -0.037 0.000 0.823 84 S HN 0.682 nan 8.310 nan 0.000 0.469 85 E N -0.043 120.136 120.200 -0.034 0.000 2.230 85 E HA 0.138 4.471 4.350 -0.029 0.000 0.192 85 E C 1.834 178.432 176.600 -0.003 0.000 0.987 85 E CA 0.432 56.817 56.400 -0.026 0.000 0.841 85 E CB 0.038 29.710 29.700 -0.048 0.000 0.783 85 E HN 0.488 nan 8.360 nan 0.000 0.481 86 I N 1.216 121.809 120.570 0.038 0.000 2.233 86 I HA -0.226 3.926 4.170 -0.029 0.000 0.243 86 I C 1.804 178.045 176.117 0.207 0.000 1.093 86 I CA 0.668 62.049 61.300 0.136 0.000 1.380 86 I CB -0.121 38.028 38.000 0.248 0.000 1.067 86 I HN 0.090 nan 8.210 nan 0.000 0.413 87 N N 1.157 119.996 118.700 0.232 0.000 2.166 87 N HA -0.117 4.606 4.740 -0.029 0.000 0.186 87 N C 1.898 177.507 175.510 0.166 0.000 1.019 87 N CA 1.544 54.741 53.050 0.246 0.000 0.856 87 N CB -0.756 37.883 38.487 0.254 0.000 0.993 87 N HN 0.408 nan 8.380 nan 0.000 0.426 88 G N 1.313 110.177 108.800 0.106 0.000 2.440 88 G HA2 -0.240 3.703 3.960 -0.029 0.000 0.218 88 G HA3 -0.240 3.703 3.960 -0.029 0.000 0.218 88 G C 1.624 176.557 174.900 0.055 0.000 1.154 88 G CA 0.670 45.814 45.100 0.073 0.000 0.767 88 G HN 0.306 nan 8.290 nan 0.000 0.552 89 K N -0.361 120.051 120.400 0.019 0.000 2.167 89 K HA 0.186 4.488 4.320 -0.029 0.000 0.203 89 K C 2.507 179.171 176.600 0.107 0.000 1.052 89 K CA 0.290 56.544 56.287 -0.055 0.000 0.956 89 K CB -0.162 32.151 32.500 -0.312 0.000 0.735 89 K HN 0.272 nan 8.250 nan 0.000 0.451 90 L N 0.414 121.759 121.223 0.203 0.000 2.093 90 L HA -0.143 4.179 4.340 -0.029 0.000 0.208 90 L C 2.475 179.427 176.870 0.136 0.000 1.085 90 L CA 1.151 56.146 54.840 0.259 0.000 0.755 90 L CB -0.242 41.964 42.059 0.244 0.000 0.904 90 L HN 0.106 nan 8.230 nan 0.000 0.435 91 R N -0.557 120.036 120.500 0.154 0.000 2.075 91 R HA -0.187 4.136 4.340 -0.029 0.000 0.232 91 R C 2.312 178.637 176.300 0.041 0.000 1.126 91 R CA 1.206 57.401 56.100 0.159 0.000 0.963 91 R CB -0.200 30.212 30.300 0.186 0.000 0.858 91 R HN 0.193 nan 8.270 nan 0.000 0.435 92 Q N 0.502 120.330 119.800 0.046 0.000 2.226 92 Q HA -0.067 4.255 4.340 -0.029 0.000 0.204 92 Q C 0.799 176.796 176.000 -0.005 0.000 0.975 92 Q CA 1.412 57.229 55.803 0.024 0.000 0.866 92 Q CB 0.192 28.945 28.738 0.026 0.000 0.915 92 Q HN 0.248 nan 8.270 nan 0.000 0.440 93 N N -0.368 118.329 118.700 -0.005 0.000 2.204 93 N HA 0.076 4.799 4.740 -0.029 0.000 0.219 93 N C -0.850 174.538 175.510 -0.203 0.000 1.151 93 N CA 0.073 53.112 53.050 -0.018 0.000 0.867 93 N CB 0.641 39.233 38.487 0.175 0.000 1.043 93 N HN 0.156 nan 8.380 nan 0.000 0.516 94 K N 0.111 120.215 120.400 -0.493 0.000 3.035 94 K HA -0.229 4.074 4.320 -0.029 0.000 0.262 94 K C 0.736 176.892 176.600 -0.739 0.000 1.024 94 K CA 0.526 56.111 56.287 -1.169 0.000 0.748 94 K CB -1.756 30.364 32.500 -0.634 0.000 1.247 94 K HN 0.477 nan 8.250 nan 0.000 0.482 95 G N -1.359 107.221 108.800 -0.366 0.000 2.176 95 G HA2 -0.303 3.640 3.960 -0.029 0.000 0.253 95 G HA3 -0.303 3.640 3.960 -0.029 0.000 0.253 95 G C 0.151 174.973 174.900 -0.130 0.000 0.979 95 G CA 0.040 45.108 45.100 -0.053 0.000 0.641 95 G HN 0.248 nan 8.290 nan 0.000 0.530 96 V N 2.397 122.201 119.914 -0.183 0.000 2.406 96 V HA 0.497 4.600 4.120 -0.029 0.000 0.272 96 V C 1.608 177.414 176.094 -0.480 0.000 1.043 96 V CA 0.240 62.400 62.300 -0.234 0.000 0.915 96 V CB 1.101 32.829 31.823 -0.158 0.000 0.988 96 V HN 0.533 nan 8.190 nan 0.000 0.466 97 I N 0.927 121.138 120.570 -0.598 0.000 4.070 97 I HA 0.163 4.316 4.170 -0.029 0.000 0.328 97 I C 1.680 177.362 176.117 -0.726 0.000 1.298 97 I CA 0.262 60.873 61.300 -1.148 0.000 1.173 97 I CB -0.128 37.461 38.000 -0.685 0.000 1.051 97 I HN 0.499 nan 8.210 nan 0.000 0.409 98 N N 2.726 121.214 118.700 -0.353 0.000 2.137 98 N HA -0.148 4.574 4.740 -0.029 0.000 0.190 98 N C 1.623 177.086 175.510 -0.077 0.000 1.017 98 N CA 1.957 54.909 53.050 -0.163 0.000 0.859 98 N CB -0.240 38.184 38.487 -0.105 0.000 1.002 98 N HN 0.616 nan 8.380 nan 0.000 0.428 99 G N -0.398 108.376 108.800 -0.045 0.000 3.440 99 G HA2 0.191 4.133 3.960 -0.029 0.000 0.263 99 G HA3 0.191 4.133 3.960 -0.029 0.000 0.263 99 G C -0.089 175.001 174.900 0.316 0.000 1.236 99 G CA -0.345 44.818 45.100 0.105 0.000 0.927 99 G HN -0.022 nan 8.290 nan 0.000 0.530 100 F N 0.365 120.322 119.950 0.012 0.000 2.380 100 F HA 0.502 5.011 4.527 -0.029 0.000 0.319 100 F C -1.586 174.225 175.800 0.019 0.000 1.113 100 F CA -3.358 54.653 58.000 0.019 0.000 1.056 100 F CB 0.235 39.252 39.000 0.029 0.000 1.289 100 F HN -0.118 nan 8.300 nan 0.000 0.515 101 P HA 0.021 nan 4.420 nan 0.000 0.270 101 P C 0.609 177.985 177.300 0.126 0.000 1.221 101 P CA 0.270 63.438 63.100 0.114 0.000 0.788 101 P CB 0.466 32.204 31.700 0.063 0.000 0.904 102 S N -0.061 115.689 115.700 0.083 0.000 2.387 102 S HA -0.129 4.323 4.470 -0.029 0.000 0.226 102 S C 1.712 176.356 174.600 0.074 0.000 1.026 102 S CA 1.014 59.257 58.200 0.071 0.000 0.972 102 S CB -0.698 62.531 63.200 0.049 0.000 0.814 102 S HN 0.572 nan 8.310 nan 0.000 0.477 103 N N 0.766 119.507 118.700 0.068 0.000 2.188 103 N HA -0.042 4.681 4.740 -0.029 0.000 0.184 103 N C 1.951 177.513 175.510 0.087 0.000 1.018 103 N CA 0.856 53.944 53.050 0.064 0.000 0.858 103 N CB -0.178 38.338 38.487 0.048 0.000 0.989 103 N HN 0.373 nan 8.380 nan 0.000 0.426 104 L N 0.879 122.170 121.223 0.113 0.000 2.093 104 L HA -0.058 4.265 4.340 -0.029 0.000 0.208 104 L C 2.261 179.257 176.870 0.211 0.000 1.085 104 L CA 0.657 55.595 54.840 0.163 0.000 0.755 104 L CB -0.142 42.020 42.059 0.172 0.000 0.904 104 L HN 0.199 nan 8.230 nan 0.000 0.435 105 I N -0.279 120.407 120.570 0.194 0.000 2.286 105 I HA -0.357 3.796 4.170 -0.029 0.000 0.248 105 I C 2.578 178.757 176.117 0.103 0.000 1.115 105 I CA 1.341 62.724 61.300 0.140 0.000 1.392 105 I CB -0.283 37.767 38.000 0.083 0.000 1.065 105 I HN 0.236 nan 8.210 nan 0.000 0.418 106 K N 0.560 121.013 120.400 0.089 0.000 2.057 106 K HA -0.202 4.100 4.320 -0.029 0.000 0.206 106 K C 2.172 178.817 176.600 0.076 0.000 1.050 106 K CA 1.334 57.661 56.287 0.068 0.000 0.935 106 K CB 0.011 32.544 32.500 0.054 0.000 0.715 106 K HN 0.357 nan 8.250 nan 0.000 0.439 107 Q N 0.059 119.915 119.800 0.093 0.000 2.030 107 Q HA -0.165 4.158 4.340 -0.029 0.000 0.204 107 Q C 2.138 178.205 176.000 0.112 0.000 0.986 107 Q CA 1.801 57.659 55.803 0.092 0.000 0.843 107 Q CB -0.094 28.709 28.738 0.109 0.000 0.904 107 Q HN 0.146 nan 8.270 nan 0.000 0.420 108 V N 1.347 121.365 119.914 0.173 0.000 2.287 108 V HA -0.281 3.822 4.120 -0.029 0.000 0.248 108 V C 1.983 178.191 176.094 0.191 0.000 1.053 108 V CA 2.025 64.473 62.300 0.246 0.000 1.027 108 V CB -0.562 31.425 31.823 0.273 0.000 0.646 108 V HN 0.378 nan 8.190 nan 0.000 0.447 109 E N -0.197 120.076 120.200 0.122 0.000 2.085 109 E HA -0.210 4.122 4.350 -0.029 0.000 0.194 109 E C 2.223 178.869 176.600 0.077 0.000 0.994 109 E CA 1.303 57.755 56.400 0.087 0.000 0.801 109 E CB -0.190 29.543 29.700 0.055 0.000 0.743 109 E HN 0.514 nan 8.360 nan 0.000 0.453 110 L N 0.501 121.760 121.223 0.060 0.000 2.109 110 L HA -0.162 4.161 4.340 -0.029 0.000 0.207 110 L C 2.390 179.261 176.870 0.003 0.000 1.086 110 L CA 0.627 55.481 54.840 0.024 0.000 0.760 110 L CB -0.250 41.816 42.059 0.012 0.000 0.910 110 L HN 0.170 nan 8.230 nan 0.000 0.437 111 L N -0.433 120.801 121.223 0.019 0.000 2.017 111 L HA -0.247 4.076 4.340 -0.029 0.000 0.208 111 L C 2.285 179.250 176.870 0.158 0.000 1.073 111 L CA 1.239 56.058 54.840 -0.035 0.000 0.745 111 L CB -0.694 41.286 42.059 -0.132 0.000 0.894 111 L HN 0.289 nan 8.230 nan 0.000 0.432 112 D N 0.039 120.613 120.400 0.291 0.000 2.123 112 D HA -0.223 4.400 4.640 -0.029 0.000 0.196 112 D C 2.074 178.516 176.300 0.236 0.000 0.992 112 D CA 1.262 55.466 54.000 0.340 0.000 0.833 112 D CB -0.129 40.795 40.800 0.208 0.000 0.954 112 D HN 0.261 nan 8.370 nan 0.000 0.455 113 K N 0.803 121.271 120.400 0.114 0.000 2.097 113 K HA -0.107 4.195 4.320 -0.029 0.000 0.205 113 K C 2.061 178.665 176.600 0.006 0.000 1.050 113 K CA 1.344 57.664 56.287 0.055 0.000 0.938 113 K CB 0.046 32.561 32.500 0.025 0.000 0.718 113 K HN 0.115 nan 8.250 nan 0.000 0.442 114 S N -0.259 115.396 115.700 -0.076 0.000 2.442 114 S HA -0.110 4.343 4.470 -0.029 0.000 0.236 114 S C 1.621 176.043 174.600 -0.296 0.000 1.007 114 S CA 0.629 58.696 58.200 -0.222 0.000 0.965 114 S CB -0.491 62.501 63.200 -0.346 0.000 0.773 114 S HN 0.279 nan 8.310 nan 0.000 0.504 115 F N 2.596 122.507 119.950 -0.066 0.000 2.502 115 F HA 0.204 4.713 4.527 -0.030 0.000 0.298 115 F C 2.052 177.815 175.800 -0.062 0.000 1.111 115 F CA 0.191 58.148 58.000 -0.072 0.000 1.445 115 F CB -0.605 38.382 39.000 -0.021 0.000 1.081 115 F HN 0.194 nan 8.300 nan 0.000 0.558 116 N N 0.545 119.302 118.700 0.095 0.000 2.443 116 N HA -0.143 4.580 4.740 -0.029 0.000 0.184 116 N C 1.262 176.775 175.510 0.006 0.000 1.037 116 N CA 1.093 54.172 53.050 0.048 0.000 0.896 116 N CB -0.221 38.285 38.487 0.032 0.000 0.959 116 N HN 0.346 nan 8.380 nan 0.000 0.442 117 K N -0.708 119.659 120.400 -0.054 0.000 2.355 117 K HA 0.302 4.605 4.320 -0.029 0.000 0.198 117 K C 0.107 176.602 176.600 -0.174 0.000 1.039 117 K CA 0.125 56.363 56.287 -0.081 0.000 1.075 117 K CB 0.691 33.133 32.500 -0.096 0.000 0.870 117 K HN 0.039 nan 8.250 nan 0.000 0.540 118 M N 1.900 121.351 119.600 -0.248 0.000 2.158 118 M HA 0.290 4.752 4.480 -0.029 0.000 0.326 118 M C -1.012 175.287 176.300 -0.002 0.000 1.014 118 M CA -0.145 54.907 55.300 -0.414 0.000 0.961 118 M CB 1.067 33.266 32.600 -0.669 0.000 1.327 118 M HN -0.176 nan 8.290 nan 0.000 0.393 119 K N 0.718 121.172 120.400 0.091 0.000 2.385 119 K HA 0.525 4.828 4.320 -0.029 0.000 0.248 119 K C -0.293 176.424 176.600 0.196 0.000 0.955 119 K CA -0.670 55.705 56.287 0.145 0.000 0.816 119 K CB 2.788 35.353 32.500 0.108 0.000 1.250 119 K HN 0.306 nan 8.250 nan 0.000 0.434 120 T N 1.741 116.430 114.554 0.225 0.000 2.856 120 T HA 0.255 4.588 4.350 -0.029 0.000 0.292 120 T C -1.835 173.004 174.700 0.232 0.000 0.980 120 T CA -1.935 60.347 62.100 0.303 0.000 1.091 120 T CB 0.736 69.843 68.868 0.398 0.000 0.936 120 T HN 0.320 nan 8.240 nan 0.000 0.503 121 P HA 0.177 nan 4.420 nan 0.000 0.255 121 P C -0.265 177.148 177.300 0.189 0.000 1.248 121 P CA 0.229 63.430 63.100 0.167 0.000 0.807 121 P CB 0.034 31.801 31.700 0.111 0.000 1.150 122 E N -1.639 118.711 120.200 0.249 0.000 2.437 122 E HA 0.332 4.665 4.350 -0.029 0.000 0.280 122 E C -1.053 175.615 176.600 0.113 0.000 1.044 122 E CA -1.109 55.384 56.400 0.155 0.000 0.826 122 E CB -0.013 29.785 29.700 0.164 0.000 1.358 122 E HN -0.322 nan 8.360 nan 0.000 0.459 123 N N 1.107 119.788 118.700 -0.031 0.000 2.447 123 N HA 0.245 4.968 4.740 -0.029 0.000 0.263 123 N C -0.350 175.181 175.510 0.035 0.000 1.226 123 N CA 0.353 53.330 53.050 -0.122 0.000 0.906 123 N CB 0.020 38.107 38.487 -0.667 0.000 1.060 123 N HN 0.493 nan 8.380 nan 0.000 0.468 124 I N -1.936 118.761 120.570 0.211 0.000 2.865 124 I HA 0.560 4.712 4.170 -0.029 0.000 0.302 124 I C -0.728 175.492 176.117 0.173 0.000 1.140 124 I CA -1.243 60.139 61.300 0.137 0.000 1.021 124 I CB 1.858 39.903 38.000 0.076 0.000 1.233 124 I HN 0.065 nan 8.210 nan 0.000 0.427 125 M N 5.016 124.648 119.600 0.053 0.000 2.157 125 M HA 0.613 5.075 4.480 -0.029 0.000 0.354 125 M C -1.135 175.088 176.300 -0.129 0.000 1.170 125 M CA -0.151 55.082 55.300 -0.111 0.000 1.060 125 M CB 1.227 33.724 32.600 -0.171 0.000 1.615 125 M HN 0.540 nan 8.290 nan 0.000 0.460 126 L N 3.831 124.924 121.223 -0.217 0.000 2.323 126 L HA 0.710 5.033 4.340 -0.029 0.000 0.265 126 L C -1.300 175.374 176.870 -0.327 0.000 1.012 126 L CA -0.772 54.029 54.840 -0.064 0.000 0.820 126 L CB 1.842 43.987 42.059 0.143 0.000 1.334 126 L HN 0.517 nan 8.230 nan 0.000 0.427 127 F N 0.387 120.438 119.950 0.168 0.000 2.563 127 F HA 0.753 5.276 4.527 -0.007 0.000 0.316 127 F C -0.070 175.726 175.800 -0.005 0.000 1.076 127 F CA -0.737 57.299 58.000 0.059 0.000 0.921 127 F CB 2.017 41.102 39.000 0.141 0.000 1.209 127 F HN 0.400 nan 8.300 nan 0.000 0.462 128 R N 0.317 120.713 120.500 -0.174 0.000 2.710 128 R HA 0.879 5.202 4.340 -0.029 0.000 0.270 128 R C -1.331 174.399 176.300 -0.951 0.000 1.021 128 R CA -1.260 54.447 56.100 -0.655 0.000 0.889 128 R CB 1.754 31.911 30.300 -0.238 0.000 1.243 128 R HN 0.825 nan 8.270 nan 0.000 0.464 129 G N 0.578 108.605 108.800 -1.289 0.000 2.416 129 G HA2 0.537 4.479 3.960 -0.029 0.000 0.329 129 G HA3 0.537 4.479 3.960 -0.029 0.000 0.329 129 G C -1.324 173.334 174.900 -0.402 0.000 1.173 129 G CA -0.420 44.249 45.100 -0.718 0.000 0.929 129 G HN 0.562 nan 8.290 nan 0.000 0.475 130 D N 0.305 120.521 120.400 -0.306 0.000 2.645 130 D HA 0.291 4.913 4.640 -0.029 0.000 0.228 130 D C -0.875 175.373 176.300 -0.088 0.000 1.148 130 D CA -0.388 53.466 54.000 -0.244 0.000 0.860 130 D CB 2.924 43.411 40.800 -0.521 0.000 1.548 130 D HN 0.243 nan 8.370 nan 0.000 0.460 131 D N 0.412 120.808 120.400 -0.006 0.000 2.432 131 D HA 0.215 4.837 4.640 -0.029 0.000 0.258 131 D C -1.428 174.932 176.300 0.100 0.000 1.146 131 D CA -1.458 52.570 54.000 0.047 0.000 1.015 131 D CB 0.904 41.737 40.800 0.056 0.000 1.107 131 D HN -0.039 nan 8.370 nan 0.000 0.529 132 P HA -0.102 nan 4.420 nan 0.000 0.218 132 P C 0.927 178.338 177.300 0.186 0.000 1.148 132 P CA 1.415 64.602 63.100 0.145 0.000 0.822 132 P CB 0.108 31.900 31.700 0.152 0.000 0.784 133 A N -1.117 121.806 122.820 0.171 0.000 2.024 133 A HA -0.243 4.059 4.320 -0.029 0.000 0.220 133 A C 2.164 179.859 177.584 0.185 0.000 1.164 133 A CA 1.292 53.434 52.037 0.174 0.000 0.643 133 A CB -1.920 17.162 19.000 0.136 0.000 0.806 133 A HN 0.186 nan 8.150 nan 0.000 0.451 134 Y N 0.661 120.993 120.300 0.052 0.000 2.193 134 Y HA -0.214 4.320 4.550 -0.025 0.000 0.285 134 Y C 1.679 177.579 175.900 0.001 0.000 1.166 134 Y CA 1.966 60.073 58.100 0.012 0.000 1.181 134 Y CB -0.271 38.161 38.460 -0.046 0.000 0.976 134 Y HN 0.259 nan 8.280 nan 0.000 0.520 135 L N -0.380 120.785 121.223 -0.095 0.000 2.418 135 L HA 0.231 4.554 4.340 -0.029 0.000 0.218 135 L C 1.037 178.094 176.870 0.312 0.000 1.125 135 L CA 0.492 55.261 54.840 -0.119 0.000 0.835 135 L CB -0.684 41.117 42.059 -0.429 0.000 0.953 135 L HN 0.433 nan 8.230 nan 0.000 0.454 136 G N -1.106 107.880 108.800 0.309 0.000 2.326 136 G HA2 -0.108 3.835 3.960 -0.029 0.000 0.413 136 G HA3 -0.108 3.835 3.960 -0.029 0.000 0.413 136 G C 0.413 175.465 174.900 0.254 0.000 1.444 136 G CA -0.158 45.123 45.100 0.302 0.000 1.002 136 G HN -0.007 nan 8.290 nan 0.000 0.649 137 T N -1.639 112.996 114.554 0.134 0.000 2.833 137 T HA -0.114 4.219 4.350 -0.029 0.000 0.269 137 T C 1.903 176.624 174.700 0.034 0.000 1.054 137 T CA 2.110 64.259 62.100 0.081 0.000 1.135 137 T CB -0.220 68.674 68.868 0.044 0.000 0.869 137 T HN 0.961 nan 8.240 nan 0.000 0.466 138 E N 0.732 120.905 120.200 -0.046 0.000 2.409 138 E HA -0.091 4.242 4.350 -0.029 0.000 0.198 138 E C 1.195 177.574 176.600 -0.368 0.000 1.024 138 E CA 0.744 57.001 56.400 -0.238 0.000 0.861 138 E CB -0.548 28.924 29.700 -0.381 0.000 0.788 138 E HN 0.675 nan 8.360 nan 0.000 0.521 139 F N 0.770 120.748 119.950 0.047 0.000 2.678 139 F HA 0.180 4.690 4.527 -0.028 0.000 0.291 139 F C 2.620 178.456 175.800 0.060 0.000 1.123 139 F CA -0.018 58.018 58.000 0.061 0.000 1.395 139 F CB 0.026 39.077 39.000 0.086 0.000 1.121 139 F HN -0.038 nan 8.300 nan 0.000 0.592 140 Q N 0.939 120.858 119.800 0.200 0.000 2.118 140 Q HA -0.252 4.071 4.340 -0.029 0.000 0.211 140 Q C 0.940 177.000 176.000 0.100 0.000 0.998 140 Q CA 2.168 58.051 55.803 0.134 0.000 0.872 140 Q CB -0.070 28.724 28.738 0.093 0.000 0.925 140 Q HN 0.254 nan 8.270 nan 0.000 0.414 141 N N -1.628 117.115 118.700 0.071 0.000 2.200 141 N HA 0.058 4.780 4.740 -0.029 0.000 0.224 141 N C 0.186 175.723 175.510 0.046 0.000 1.179 141 N CA 0.870 53.950 53.050 0.049 0.000 0.877 141 N CB 1.377 39.880 38.487 0.027 0.000 1.072 141 N HN 0.398 nan 8.380 nan 0.000 0.519 142 T N -3.168 111.427 114.554 0.068 0.000 2.966 142 T HA 0.119 4.452 4.350 -0.029 0.000 0.254 142 T C 1.598 176.377 174.700 0.133 0.000 0.961 142 T CA -0.143 61.998 62.100 0.068 0.000 0.915 142 T CB -0.025 68.847 68.868 0.006 0.000 1.186 142 T HN -0.068 nan 8.240 nan 0.000 0.505 143 L N 0.924 122.265 121.223 0.196 0.000 2.093 143 L HA 0.449 4.771 4.340 -0.029 0.000 0.208 143 L C 0.388 177.343 176.870 0.142 0.000 1.085 143 L CA 1.405 56.380 54.840 0.226 0.000 0.755 143 L CB -0.370 41.828 42.059 0.233 0.000 0.904 143 L HN 0.347 nan 8.230 nan 0.000 0.435 144 L N 0.206 121.491 121.223 0.105 0.000 2.317 144 L HA 0.334 4.657 4.340 -0.029 0.000 0.281 144 L C -0.092 176.812 176.870 0.057 0.000 1.024 144 L CA -0.683 54.200 54.840 0.072 0.000 0.810 144 L CB 1.234 43.329 42.059 0.060 0.000 1.240 144 L HN 0.039 nan 8.230 nan 0.000 0.427 145 N N 0.388 119.115 118.700 0.045 0.000 2.408 145 N HA 0.167 4.890 4.740 -0.029 0.000 0.260 145 N C 0.794 176.320 175.510 0.027 0.000 1.242 145 N CA -0.271 52.799 53.050 0.034 0.000 0.959 145 N CB 1.470 39.974 38.487 0.028 0.000 1.201 145 N HN 0.495 nan 8.380 nan 0.000 0.511 146 S N 0.531 116.245 115.700 0.022 0.000 2.400 146 S HA -0.117 4.336 4.470 -0.029 0.000 0.232 146 S C 1.368 175.977 174.600 0.015 0.000 1.025 146 S CA 0.905 59.116 58.200 0.018 0.000 0.993 146 S CB -0.347 62.862 63.200 0.015 0.000 0.808 146 S HN 0.541 nan 8.310 nan 0.000 0.478 147 N N 0.570 119.278 118.700 0.014 0.000 2.258 147 N HA -0.101 4.622 4.740 -0.029 0.000 0.187 147 N C 1.412 176.928 175.510 0.009 0.000 1.012 147 N CA 0.630 53.686 53.050 0.010 0.000 0.870 147 N CB -0.147 38.345 38.487 0.008 0.000 0.977 147 N HN 0.562 nan 8.380 nan 0.000 0.434 148 G N 0.130 108.937 108.800 0.013 0.000 2.195 148 G HA2 -0.290 3.653 3.960 -0.029 0.000 0.246 148 G HA3 -0.290 3.653 3.960 -0.029 0.000 0.246 148 G C 0.340 175.246 174.900 0.009 0.000 0.984 148 G CA 0.596 45.704 45.100 0.012 0.000 0.633 148 G HN 0.463 nan 8.290 nan 0.000 0.525 149 T N 0.071 114.629 114.554 0.007 0.000 2.913 149 T HA 0.677 5.010 4.350 -0.029 0.000 0.287 149 T C 0.619 175.324 174.700 0.009 0.000 1.008 149 T CA -0.811 61.288 62.100 -0.002 0.000 1.067 149 T CB 1.881 70.745 68.868 -0.008 0.000 0.996 149 T HN 0.317 nan 8.240 nan 0.000 0.513 150 I N 3.137 123.704 120.570 -0.005 0.000 2.471 150 I HA 0.099 4.252 4.170 -0.029 0.000 0.286 150 I C 1.095 177.234 176.117 0.036 0.000 1.079 150 I CA -0.441 60.871 61.300 0.019 0.000 1.398 150 I CB -0.222 37.768 38.000 -0.016 0.000 1.403 150 I HN 0.806 nan 8.210 nan 0.000 0.530 151 N N 5.356 124.103 118.700 0.079 0.000 2.447 151 N HA -0.081 4.641 4.740 -0.029 0.000 0.263 151 N C 0.876 176.466 175.510 0.132 0.000 1.226 151 N CA 0.157 53.261 53.050 0.090 0.000 0.906 151 N CB 1.040 39.585 38.487 0.098 0.000 1.060 151 N HN 0.482 nan 8.380 nan 0.000 0.468 152 K N 2.536 123.001 120.400 0.109 0.000 2.097 152 K HA -0.028 4.275 4.320 -0.029 0.000 0.205 152 K C 1.550 178.270 176.600 0.199 0.000 1.050 152 K CA 1.618 57.995 56.287 0.151 0.000 0.938 152 K CB -0.164 32.393 32.500 0.095 0.000 0.718 152 K HN 0.569 nan 8.250 nan 0.000 0.442 153 T N 0.338 114.975 114.554 0.139 0.000 2.777 153 T HA -0.085 4.247 4.350 -0.029 0.000 0.266 153 T C 1.830 176.622 174.700 0.152 0.000 1.040 153 T CA 1.232 63.403 62.100 0.118 0.000 1.141 153 T CB -0.442 68.470 68.868 0.074 0.000 0.868 153 T HN 0.362 nan 8.240 nan 0.000 0.444 154 A N 1.375 124.310 122.820 0.191 0.000 1.883 154 A HA -0.077 4.226 4.320 -0.029 0.000 0.217 154 A C 2.017 179.810 177.584 0.350 0.000 1.186 154 A CA 1.545 53.757 52.037 0.292 0.000 0.624 154 A CB -1.058 18.122 19.000 0.300 0.000 0.822 154 A HN 0.482 nan 8.150 nan 0.000 0.444 155 F N 0.958 120.990 119.950 0.138 0.000 2.126 155 F HA -0.163 4.348 4.527 -0.026 0.000 0.299 155 F C 2.211 178.059 175.800 0.080 0.000 1.096 155 F CA 2.115 60.163 58.000 0.080 0.000 1.255 155 F CB -0.111 38.917 39.000 0.047 0.000 0.997 155 F HN 0.234 nan 8.300 nan 0.000 0.479 156 E N 0.518 120.718 120.200 -0.000 0.000 2.106 156 E HA -0.162 4.171 4.350 -0.029 0.000 0.192 156 E C 2.172 178.723 176.600 -0.083 0.000 0.984 156 E CA 0.900 57.235 56.400 -0.109 0.000 0.806 156 E CB -0.243 29.475 29.700 0.030 0.000 0.750 156 E HN 0.431 nan 8.360 nan 0.000 0.458 157 K N 0.513 120.942 120.400 0.047 0.000 2.057 157 K HA 0.003 4.306 4.320 -0.029 0.000 0.206 157 K C 2.109 178.798 176.600 0.148 0.000 1.050 157 K CA 0.921 57.274 56.287 0.111 0.000 0.935 157 K CB -0.321 32.286 32.500 0.178 0.000 0.715 157 K HN 0.044 nan 8.250 nan 0.000 0.439 158 A N 2.078 124.970 122.820 0.120 0.000 1.940 158 A HA -0.184 4.118 4.320 -0.029 0.000 0.219 158 A C 2.137 179.657 177.584 -0.107 0.000 1.176 158 A CA 1.537 53.507 52.037 -0.111 0.000 0.631 158 A CB -0.280 18.518 19.000 -0.336 0.000 0.814 158 A HN 0.221 nan 8.150 nan 0.000 0.446 159 K N -0.548 119.692 120.400 -0.268 0.000 2.025 159 K HA -0.046 4.256 4.320 -0.029 0.000 0.207 159 K C 2.383 178.898 176.600 -0.143 0.000 1.049 159 K CA 1.034 57.165 56.287 -0.259 0.000 0.933 159 K CB -0.356 31.896 32.500 -0.413 0.000 0.714 159 K HN 0.433 nan 8.250 nan 0.000 0.438 160 A N 1.974 124.717 122.820 -0.128 0.000 1.917 160 A HA -0.252 4.051 4.320 -0.029 0.000 0.219 160 A C 2.067 179.566 177.584 -0.142 0.000 1.182 160 A CA 1.946 53.921 52.037 -0.103 0.000 0.633 160 A CB -0.405 18.550 19.000 -0.075 0.000 0.819 160 A HN 0.264 nan 8.150 nan 0.000 0.448 161 K N -2.383 117.896 120.400 -0.201 0.000 2.103 161 K HA -0.041 4.262 4.320 -0.029 0.000 0.204 161 K C 1.020 177.281 176.600 -0.565 0.000 1.052 161 K CA 1.515 57.543 56.287 -0.431 0.000 0.945 161 K CB -0.120 32.016 32.500 -0.607 0.000 0.722 161 K HN 0.432 nan 8.250 nan 0.000 0.443 162 F N -0.131 119.742 119.950 -0.129 0.000 2.740 162 F HA 0.210 4.721 4.527 -0.027 0.000 0.304 162 F C 0.196 175.901 175.800 -0.158 0.000 1.098 162 F CA -0.757 57.152 58.000 -0.152 0.000 1.258 162 F CB 0.144 39.043 39.000 -0.168 0.000 1.061 162 F HN -0.096 nan 8.300 nan 0.000 0.598 163 L N 1.811 123.043 121.223 0.014 0.000 2.455 163 L HA 0.138 4.460 4.340 -0.029 0.000 0.272 163 L C 0.897 177.727 176.870 -0.067 0.000 1.174 163 L CA 0.005 54.824 54.840 -0.035 0.000 0.869 163 L CB -0.377 41.653 42.059 -0.047 0.000 1.130 163 L HN 0.351 nan 8.230 nan 0.000 0.474 164 N N 1.635 120.267 118.700 -0.113 0.000 2.714 164 N HA -0.213 4.509 4.740 -0.029 0.000 0.250 164 N C -1.022 174.364 175.510 -0.207 0.000 1.117 164 N CA 1.110 54.096 53.050 -0.107 0.000 0.719 164 N CB -0.522 38.004 38.487 0.065 0.000 1.081 164 N HN 0.590 nan 8.380 nan 0.000 0.557 165 K N 0.036 120.230 120.400 -0.344 0.000 2.281 165 K HA 0.403 4.706 4.320 -0.029 0.000 0.242 165 K C -0.404 176.020 176.600 -0.294 0.000 0.971 165 K CA -0.688 55.476 56.287 -0.206 0.000 0.834 165 K CB 1.001 33.446 32.500 -0.091 0.000 1.181 165 K HN 0.011 nan 8.250 nan 0.000 0.435 166 D N 1.026 121.376 120.400 -0.084 0.000 2.312 166 D HA 0.326 4.948 4.640 -0.029 0.000 0.248 166 D C -0.272 175.913 176.300 -0.191 0.000 1.086 166 D CA -0.157 53.794 54.000 -0.081 0.000 0.948 166 D CB 1.166 41.968 40.800 0.004 0.000 1.162 166 D HN 0.254 nan 8.370 nan 0.000 0.446 167 R N 1.085 121.357 120.500 -0.380 0.000 2.548 167 R HA 0.446 4.768 4.340 -0.029 0.000 0.280 167 R C -1.827 174.103 176.300 -0.617 0.000 1.061 167 R CA -0.787 55.010 56.100 -0.504 0.000 0.915 167 R CB 1.048 30.950 30.300 -0.663 0.000 1.210 167 R HN 0.273 nan 8.270 nan 0.000 0.442 168 L N 2.968 123.917 121.223 -0.457 0.000 2.295 168 L HA 0.527 4.849 4.340 -0.029 0.000 0.285 168 L C -0.971 175.593 176.870 -0.511 0.000 1.035 168 L CA -0.153 54.378 54.840 -0.515 0.000 0.806 168 L CB 1.557 43.267 42.059 -0.582 0.000 1.214 168 L HN 0.671 nan 8.230 nan 0.000 0.426 169 E N 3.006 122.960 120.200 -0.410 0.000 2.165 169 E HA 0.255 4.588 4.350 -0.029 0.000 0.266 169 E C -0.615 175.830 176.600 -0.260 0.000 0.889 169 E CA -0.161 56.105 56.400 -0.223 0.000 0.756 169 E CB 0.855 30.582 29.700 0.044 0.000 1.131 169 E HN 0.539 nan 8.360 nan 0.000 0.411 170 Y N 2.215 122.499 120.300 -0.027 0.000 2.365 170 Y HA 0.242 4.775 4.550 -0.029 0.000 0.293 170 Y C 1.508 177.392 175.900 -0.027 0.000 1.119 170 Y CA 1.015 59.114 58.100 -0.002 0.000 1.203 170 Y CB -0.216 38.273 38.460 0.049 0.000 1.026 170 Y HN 0.579 nan 8.280 nan 0.000 0.549 171 G N -1.319 107.575 108.800 0.155 0.000 2.634 171 G HA2 0.182 4.125 3.960 -0.029 0.000 0.255 171 G HA3 0.182 4.125 3.960 -0.029 0.000 0.255 171 G C -1.046 173.850 174.900 -0.006 0.000 1.205 171 G CA -0.505 44.662 45.100 0.113 0.000 0.884 171 G HN 0.091 nan 8.290 nan 0.000 0.549 172 Y N -1.136 119.261 120.300 0.162 0.000 2.357 172 Y HA 0.357 4.889 4.550 -0.030 0.000 0.340 172 Y C 0.854 176.819 175.900 0.108 0.000 1.260 172 Y CA 0.203 58.343 58.100 0.066 0.000 1.425 172 Y CB 0.787 39.196 38.460 -0.085 0.000 1.326 172 Y HN 0.150 nan 8.280 nan 0.000 0.580 173 I N 1.956 122.636 120.570 0.182 0.000 2.382 173 I HA 0.225 4.378 4.170 -0.029 0.000 0.285 173 I C -0.574 175.626 176.117 0.139 0.000 1.007 173 I CA -0.679 60.688 61.300 0.112 0.000 1.142 173 I CB 1.239 39.197 38.000 -0.069 0.000 1.289 173 I HN 0.561 nan 8.210 nan 0.000 0.453 174 S N 3.974 119.798 115.700 0.206 0.000 2.545 174 S HA 0.714 5.167 4.470 -0.029 0.000 0.275 174 S C 0.055 174.766 174.600 0.186 0.000 1.299 174 S CA -0.422 57.910 58.200 0.220 0.000 1.048 174 S CB 1.250 64.611 63.200 0.269 0.000 0.938 174 S HN 0.737 nan 8.310 nan 0.000 0.496 175 T N -0.801 113.881 114.554 0.214 0.000 2.716 175 T HA 0.773 5.106 4.350 -0.029 0.000 0.286 175 T C -0.435 174.466 174.700 0.334 0.000 1.052 175 T CA -0.777 61.483 62.100 0.267 0.000 1.024 175 T CB 1.441 70.449 68.868 0.233 0.000 1.349 175 T HN 0.840 nan 8.240 nan 0.000 0.525 176 S N -1.126 114.826 115.700 0.419 0.000 2.569 176 S HA 0.513 4.966 4.470 -0.029 0.000 0.280 176 S C 0.641 175.489 174.600 0.414 0.000 1.111 176 S CA -0.966 57.456 58.200 0.371 0.000 0.887 176 S CB 1.145 64.543 63.200 0.331 0.000 1.095 176 S HN 0.712 nan 8.310 nan 0.000 0.476 177 L N 2.217 123.626 121.223 0.311 0.000 2.456 177 L HA 0.138 4.461 4.340 -0.029 0.000 0.224 177 L C 0.544 177.643 176.870 0.382 0.000 1.148 177 L CA 0.895 55.916 54.840 0.302 0.000 0.825 177 L CB -0.339 41.748 42.059 0.047 0.000 0.937 177 L HN 0.512 nan 8.230 nan 0.000 0.450 178 M N -1.855 117.882 119.600 0.228 0.000 2.631 178 M HA 0.230 4.692 4.480 -0.029 0.000 0.288 178 M C -0.532 175.571 176.300 -0.328 0.000 1.260 178 M CA -0.765 54.464 55.300 -0.118 0.000 0.842 178 M CB 1.647 34.186 32.600 -0.101 0.000 1.743 178 M HN -0.290 nan 8.290 nan 0.000 0.461 179 N N 2.091 120.298 118.700 -0.822 0.000 2.605 179 N HA 0.233 4.956 4.740 -0.029 0.000 0.282 179 N C -0.845 174.551 175.510 -0.189 0.000 1.206 179 N CA -0.212 52.619 53.050 -0.366 0.000 1.074 179 N CB -0.283 37.940 38.487 -0.440 0.000 1.434 179 N HN 0.527 nan 8.380 nan 0.000 0.506 180 V N 0.569 120.319 119.914 -0.273 0.000 3.385 180 V HA 0.236 4.339 4.120 -0.029 0.000 0.301 180 V C 1.456 177.333 176.094 -0.362 0.000 1.082 180 V CA -0.371 61.703 62.300 -0.376 0.000 1.085 180 V CB 0.624 32.161 31.823 -0.477 0.000 1.152 180 V HN 0.380 nan 8.190 nan 0.000 0.465 181 S N 1.320 116.864 115.700 -0.260 0.000 2.423 181 S HA -0.031 4.421 4.470 -0.029 0.000 0.231 181 S C 2.029 176.531 174.600 -0.163 0.000 1.014 181 S CA 1.359 59.461 58.200 -0.164 0.000 0.965 181 S CB -0.582 62.550 63.200 -0.114 0.000 0.785 181 S HN 1.170 nan 8.310 nan 0.000 0.495 182 A N 0.273 122.926 122.820 -0.278 0.000 2.178 182 A HA 0.062 4.365 4.320 -0.029 0.000 0.218 182 A C 1.419 179.009 177.584 0.010 0.000 1.157 182 A CA 0.815 52.746 52.037 -0.177 0.000 0.689 182 A CB -0.712 18.158 19.000 -0.216 0.000 0.787 182 A HN 0.629 nan 8.150 nan 0.000 0.465 183 F N -1.372 118.567 119.950 -0.018 0.000 2.727 183 F HA 0.226 4.739 4.527 -0.024 0.000 0.302 183 F C 2.325 178.109 175.800 -0.026 0.000 1.097 183 F CA -0.030 57.958 58.000 -0.021 0.000 1.330 183 F CB 0.214 39.200 39.000 -0.023 0.000 1.084 183 F HN 0.272 nan 8.300 nan 0.000 0.578 184 A N 0.642 123.533 122.820 0.118 0.000 1.898 184 A HA -0.040 4.262 4.320 -0.029 0.000 0.216 184 A C 2.332 179.946 177.584 0.049 0.000 1.181 184 A CA 1.664 53.736 52.037 0.059 0.000 0.620 184 A CB -1.155 17.853 19.000 0.014 0.000 0.819 184 A HN 0.356 nan 8.150 nan 0.000 0.442 185 G N -0.820 108.011 108.800 0.052 0.000 3.181 185 G HA2 0.200 4.143 3.960 -0.029 0.000 0.219 185 G HA3 0.200 4.143 3.960 -0.029 0.000 0.219 185 G C 0.603 175.529 174.900 0.043 0.000 1.182 185 G CA -0.495 44.628 45.100 0.039 0.000 0.791 185 G HN 0.355 nan 8.290 nan 0.000 0.537 186 R N 0.485 121.018 120.500 0.055 0.000 2.349 186 R HA 0.223 4.546 4.340 -0.029 0.000 0.299 186 R C -1.732 174.573 176.300 0.008 0.000 1.027 186 R CA -1.650 54.469 56.100 0.031 0.000 0.958 186 R CB 1.838 32.151 30.300 0.022 0.000 1.047 186 R HN -0.006 nan 8.270 nan 0.000 0.468 187 P HA 0.020 nan 4.420 nan 0.000 0.231 187 P C 0.101 177.393 177.300 -0.014 0.000 1.168 187 P CA 0.992 64.094 63.100 0.004 0.000 0.779 187 P CB 0.555 32.270 31.700 0.026 0.000 0.844 188 I N 0.217 120.759 120.570 -0.047 0.000 2.466 188 I HA 0.309 4.462 4.170 -0.029 0.000 0.289 188 I C -0.593 175.426 176.117 -0.165 0.000 1.026 188 I CA -1.107 60.142 61.300 -0.085 0.000 1.078 188 I CB 2.139 40.093 38.000 -0.076 0.000 1.249 188 I HN -0.327 nan 8.210 nan 0.000 0.429 189 I N 5.002 125.482 120.570 -0.150 0.000 2.418 189 I HA 0.365 4.518 4.170 -0.029 0.000 0.287 189 I C -0.053 175.927 176.117 -0.230 0.000 1.008 189 I CA -0.403 60.789 61.300 -0.180 0.000 1.104 189 I CB 1.872 39.833 38.000 -0.065 0.000 1.264 189 I HN 0.450 nan 8.210 nan 0.000 0.438 190 T N 6.594 120.927 114.554 -0.369 0.000 2.779 190 T HA 0.479 4.812 4.350 -0.029 0.000 0.280 190 T C -0.178 174.144 174.700 -0.629 0.000 0.987 190 T CA -0.808 60.953 62.100 -0.565 0.000 0.966 190 T CB 0.914 69.275 68.868 -0.846 0.000 0.933 190 T HN 0.282 nan 8.240 nan 0.000 0.442 191 K N 2.601 122.638 120.400 -0.605 0.000 2.265 191 K HA 0.519 4.822 4.320 -0.029 0.000 0.267 191 K C -1.127 175.076 176.600 -0.662 0.000 0.994 191 K CA -0.482 55.419 56.287 -0.643 0.000 0.860 191 K CB 0.971 33.204 32.500 -0.446 0.000 1.099 191 K HN 0.378 nan 8.250 nan 0.000 0.448 192 F N 2.144 121.843 119.950 -0.419 0.000 2.427 192 F HA 0.314 4.824 4.527 -0.029 0.000 0.346 192 F C 0.332 175.938 175.800 -0.324 0.000 1.120 192 F CA -0.872 56.932 58.000 -0.328 0.000 1.033 192 F CB 1.417 40.248 39.000 -0.282 0.000 1.126 192 F HN 0.158 nan 8.300 nan 0.000 0.462 193 K N 3.479 123.786 120.400 -0.155 0.000 2.263 193 K HA 0.496 4.799 4.320 -0.029 0.000 0.282 193 K C -1.031 175.520 176.600 -0.081 0.000 1.089 193 K CA -0.423 55.605 56.287 -0.433 0.000 0.907 193 K CB 1.225 33.142 32.500 -0.972 0.000 1.148 193 K HN 0.316 nan 8.250 nan 0.000 0.470 194 V N 2.809 122.813 119.914 0.150 0.000 2.370 194 V HA 0.345 4.448 4.120 -0.029 0.000 0.283 194 V C 0.229 176.524 176.094 0.334 0.000 1.023 194 V CA -0.998 61.426 62.300 0.206 0.000 0.857 194 V CB 1.347 33.254 31.823 0.139 0.000 0.985 194 V HN 0.854 nan 8.190 nan 0.000 0.443 195 A N 4.374 127.348 122.820 0.256 0.000 2.371 195 A HA 0.383 4.685 4.320 -0.029 0.000 0.257 195 A C 0.438 178.093 177.584 0.118 0.000 1.089 195 A CA -0.339 51.806 52.037 0.180 0.000 0.794 195 A CB 0.157 19.237 19.000 0.133 0.000 1.029 195 A HN 0.879 nan 8.150 nan 0.000 0.488 196 K N 0.872 121.309 120.400 0.061 0.000 2.473 196 K HA 0.192 4.495 4.320 -0.029 0.000 0.277 196 K C 1.133 177.779 176.600 0.077 0.000 1.052 196 K CA 1.341 57.671 56.287 0.073 0.000 1.114 196 K CB -0.371 32.146 32.500 0.029 0.000 0.869 196 K HN 1.647 nan 8.250 nan 0.000 0.481 197 G N 2.366 111.225 108.800 0.098 0.000 2.195 197 G HA2 -0.233 3.710 3.960 -0.029 0.000 0.224 197 G HA3 -0.233 3.710 3.960 -0.029 0.000 0.224 197 G C -0.139 174.812 174.900 0.084 0.000 0.990 197 G CA 0.120 45.269 45.100 0.082 0.000 0.639 197 G HN 0.646 nan 8.290 nan 0.000 0.514 198 S N 0.845 116.602 115.700 0.096 0.000 2.585 198 S HA 0.437 4.889 4.470 -0.029 0.000 0.273 198 S C 0.472 175.128 174.600 0.093 0.000 1.339 198 S CA -0.217 58.030 58.200 0.079 0.000 1.028 198 S CB 1.090 64.337 63.200 0.078 0.000 0.906 198 S HN 0.431 nan 8.310 nan 0.000 0.528 199 K N 1.756 122.189 120.400 0.054 0.000 2.402 199 K HA 0.439 4.741 4.320 -0.029 0.000 0.285 199 K C -0.340 176.323 176.600 0.105 0.000 1.054 199 K CA 0.032 56.368 56.287 0.083 0.000 1.001 199 K CB 0.266 32.746 32.500 -0.033 0.000 0.946 199 K HN 0.645 nan 8.250 nan 0.000 0.473 200 A N 2.215 125.183 122.820 0.247 0.000 2.532 200 A HA 0.610 4.913 4.320 -0.029 0.000 0.296 200 A C -0.764 177.013 177.584 0.323 0.000 1.058 200 A CA -0.650 51.567 52.037 0.300 0.000 0.729 200 A CB 1.679 20.832 19.000 0.255 0.000 1.285 200 A HN 0.680 nan 8.150 nan 0.000 0.396 201 G N 0.231 109.230 108.800 0.331 0.000 2.566 201 G HA2 0.536 4.479 3.960 -0.029 0.000 0.311 201 G HA3 0.536 4.479 3.960 -0.029 0.000 0.311 201 G C -1.353 173.773 174.900 0.377 0.000 1.322 201 G CA -0.491 44.738 45.100 0.215 0.000 0.969 201 G HN 0.937 nan 8.290 nan 0.000 0.490 202 Y N 3.889 124.449 120.300 0.433 0.000 2.425 202 Y HA 0.417 4.948 4.550 -0.032 0.000 0.347 202 Y C 1.225 177.287 175.900 0.269 0.000 0.976 202 Y CA -0.900 57.394 58.100 0.323 0.000 1.190 202 Y CB 0.906 39.534 38.460 0.279 0.000 1.136 202 Y HN 0.507 nan 8.280 nan 0.000 0.517 203 I N 0.456 120.912 120.570 -0.189 0.000 4.025 203 I HA 0.279 4.432 4.170 -0.029 0.000 0.336 203 I C 0.416 176.345 176.117 -0.313 0.000 1.390 203 I CA -0.060 61.152 61.300 -0.147 0.000 1.099 203 I CB 0.397 38.375 38.000 -0.037 0.000 1.049 203 I HN 0.363 nan 8.210 nan 0.000 0.394 204 D N 3.288 123.330 120.400 -0.597 0.000 2.123 204 D HA -0.102 4.521 4.640 -0.029 0.000 0.196 204 D C -0.612 175.485 176.300 -0.338 0.000 0.992 204 D CA 1.711 55.447 54.000 -0.442 0.000 0.833 204 D CB -1.220 39.282 40.800 -0.497 0.000 0.954 204 D HN 0.384 nan 8.370 nan 0.000 0.455 205 P HA -0.032 nan 4.420 nan 0.000 0.225 205 P C 1.029 178.102 177.300 -0.378 0.000 1.148 205 P CA 0.817 63.623 63.100 -0.490 0.000 0.779 205 P CB 0.078 31.158 31.700 -1.034 0.000 0.780 206 I N -2.661 117.733 120.570 -0.293 0.000 2.703 206 I HA 0.010 4.163 4.170 -0.029 0.000 0.259 206 I C 0.905 176.973 176.117 -0.082 0.000 1.151 206 I CA 0.615 61.849 61.300 -0.109 0.000 1.470 206 I CB 0.123 38.114 38.000 -0.015 0.000 1.112 206 I HN -0.112 nan 8.210 nan 0.000 0.437 207 S N -0.408 115.227 115.700 -0.108 0.000 2.566 207 S HA 0.586 5.038 4.470 -0.029 0.000 0.273 207 S C 0.293 174.803 174.600 -0.148 0.000 1.157 207 S CA -0.292 57.852 58.200 -0.094 0.000 0.938 207 S CB 1.652 64.862 63.200 0.015 0.000 1.087 207 S HN 0.149 nan 8.310 nan 0.000 0.474 208 A N 3.579 126.237 122.820 -0.271 0.000 2.168 208 A HA 0.202 4.504 4.320 -0.029 0.000 0.215 208 A C 0.965 178.388 177.584 -0.268 0.000 1.152 208 A CA 0.879 52.734 52.037 -0.303 0.000 0.716 208 A CB -0.615 18.154 19.000 -0.384 0.000 0.794 208 A HN 0.757 nan 8.150 nan 0.000 0.465 209 F N 0.334 120.261 119.950 -0.039 0.000 2.661 209 F HA 0.297 4.806 4.527 -0.031 0.000 0.298 209 F C 1.667 177.448 175.800 -0.030 0.000 1.137 209 F CA -0.363 57.617 58.000 -0.033 0.000 1.454 209 F CB -0.719 38.262 39.000 -0.031 0.000 1.103 209 F HN 0.174 nan 8.300 nan 0.000 0.577 210 A N 0.776 123.659 122.820 0.106 0.000 2.531 210 A HA 0.429 4.732 4.320 -0.029 0.000 0.236 210 A C 1.202 178.801 177.584 0.025 0.000 1.062 210 A CA 0.246 52.314 52.037 0.051 0.000 0.760 210 A CB -0.498 18.484 19.000 -0.029 0.000 0.995 210 A HN 0.334 nan 8.150 nan 0.000 0.501 211 G N 0.365 109.190 108.800 0.040 0.000 2.699 211 G HA2 0.344 4.287 3.960 -0.029 0.000 0.246 211 G HA3 0.344 4.287 3.960 -0.029 0.000 0.246 211 G C 0.265 175.146 174.900 -0.031 0.000 1.219 211 G CA -0.290 44.818 45.100 0.014 0.000 0.866 211 G HN 0.977 nan 8.290 nan 0.000 0.572 212 Q N -0.375 119.385 119.800 -0.066 0.000 2.255 212 Q HA 0.141 4.464 4.340 -0.029 0.000 0.280 212 Q C 0.599 176.582 176.000 -0.029 0.000 1.068 212 Q CA -0.058 55.704 55.803 -0.070 0.000 0.911 212 Q CB -0.104 28.568 28.738 -0.111 0.000 1.157 212 Q HN 0.497 nan 8.270 nan 0.000 0.380 213 L N 2.866 124.090 121.223 0.002 0.000 3.737 213 L HA -0.264 4.059 4.340 -0.029 0.000 0.418 213 L C 0.111 177.048 176.870 0.111 0.000 1.216 213 L CA 0.449 55.357 54.840 0.113 0.000 0.915 213 L CB -1.510 40.630 42.059 0.135 0.000 1.834 213 L HN 0.731 nan 8.230 nan 0.000 0.943 214 E N 1.305 121.496 120.200 -0.016 0.000 2.417 214 E HA 0.183 4.516 4.350 -0.029 0.000 0.261 214 E C 0.159 176.816 176.600 0.096 0.000 1.000 214 E CA -0.096 56.338 56.400 0.056 0.000 0.919 214 E CB 0.540 30.259 29.700 0.031 0.000 0.955 214 E HN 0.134 nan 8.360 nan 0.000 0.455 215 M N 5.360 125.091 119.600 0.219 0.000 2.167 215 M HA 0.256 4.719 4.480 -0.029 0.000 0.333 215 M C -0.794 175.640 176.300 0.224 0.000 1.030 215 M CA -1.001 54.460 55.300 0.269 0.000 0.963 215 M CB 1.009 33.806 32.600 0.328 0.000 1.589 215 M HN 0.509 nan 8.290 nan 0.000 0.431 216 L N 4.849 126.207 121.223 0.225 0.000 2.334 216 L HA 0.607 4.930 4.340 -0.029 0.000 0.277 216 L C -1.110 175.942 176.870 0.304 0.000 1.075 216 L CA -0.065 54.915 54.840 0.234 0.000 0.804 216 L CB 0.814 42.978 42.059 0.175 0.000 1.174 216 L HN 0.627 nan 8.230 nan 0.000 0.438 217 L N 5.886 127.202 121.223 0.156 0.000 2.333 217 L HA 0.629 4.952 4.340 -0.029 0.000 0.269 217 L C -2.138 174.576 176.870 -0.260 0.000 1.010 217 L CA -2.060 52.735 54.840 -0.074 0.000 0.818 217 L CB 1.895 43.866 42.059 -0.147 0.000 1.306 217 L HN 0.506 nan 8.230 nan 0.000 0.430 218 P HA 0.077 nan 4.420 nan 0.000 0.270 218 P C -1.043 176.076 177.300 -0.302 0.000 1.223 218 P CA -0.416 62.245 63.100 -0.731 0.000 0.785 218 P CB 0.481 31.696 31.700 -0.808 0.000 0.923 219 R N 0.523 120.790 120.500 -0.389 0.000 2.649 219 R HA 0.150 4.472 4.340 -0.029 0.000 0.270 219 R C 0.050 176.271 176.300 -0.131 0.000 1.105 219 R CA -0.370 55.467 56.100 -0.439 0.000 1.193 219 R CB -0.575 29.220 30.300 -0.842 0.000 1.120 219 R HN 0.537 nan 8.270 nan 0.000 0.561 220 H N -1.346 117.625 119.070 -0.166 0.000 2.791 220 H HA -0.154 4.384 4.556 -0.029 0.000 0.302 220 H C -1.165 174.087 175.328 -0.127 0.000 1.198 220 H CA 0.957 56.937 56.048 -0.112 0.000 1.145 220 H CB -1.181 28.549 29.762 -0.052 0.000 1.385 220 H HN 0.616 nan 8.280 nan 0.000 0.409 221 S N 0.176 115.788 115.700 -0.146 0.000 2.562 221 S HA 0.458 4.911 4.470 -0.029 0.000 0.275 221 S C 0.400 174.918 174.600 -0.136 0.000 1.281 221 S CA -0.156 57.977 58.200 -0.111 0.000 1.045 221 S CB 1.637 64.778 63.200 -0.097 0.000 0.962 221 S HN 0.387 nan 8.310 nan 0.000 0.503 222 T N 3.322 117.817 114.554 -0.097 0.000 2.855 222 T HA 0.620 4.953 4.350 -0.029 0.000 0.281 222 T C -1.119 173.600 174.700 0.032 0.000 1.007 222 T CA -0.422 61.598 62.100 -0.133 0.000 1.009 222 T CB 0.560 69.350 68.868 -0.130 0.000 0.983 222 T HN 0.579 nan 8.240 nan 0.000 0.455 223 Y N -0.234 120.061 120.300 -0.008 0.000 2.534 223 Y HA 0.700 5.234 4.550 -0.026 0.000 0.345 223 Y C -0.790 175.171 175.900 0.101 0.000 1.031 223 Y CA -1.502 56.636 58.100 0.065 0.000 1.022 223 Y CB 0.949 39.485 38.460 0.126 0.000 1.292 223 Y HN 0.687 nan 8.280 nan 0.000 0.459 224 H N 3.291 122.473 119.070 0.187 0.000 2.488 224 H HA 0.483 5.022 4.556 -0.029 0.000 0.322 224 H C -0.710 174.706 175.328 0.147 0.000 1.078 224 H CA -0.792 55.316 56.048 0.100 0.000 1.260 224 H CB 0.823 30.618 29.762 0.055 0.000 1.425 224 H HN 0.716 nan 8.280 nan 0.000 0.471 225 I N 5.598 126.028 120.570 -0.234 0.000 2.421 225 I HA -0.035 4.117 4.170 -0.029 0.000 0.291 225 I C 0.419 176.462 176.117 -0.124 0.000 1.089 225 I CA 0.199 61.440 61.300 -0.099 0.000 1.354 225 I CB 0.911 38.866 38.000 -0.075 0.000 1.413 225 I HN 0.810 nan 8.210 nan 0.000 0.513 226 D N 3.894 124.299 120.400 0.007 0.000 2.201 226 D HA 0.005 4.628 4.640 -0.029 0.000 0.209 226 D C 0.375 176.686 176.300 0.018 0.000 0.961 226 D CA 1.175 55.210 54.000 0.058 0.000 0.861 226 D CB 0.567 41.401 40.800 0.058 0.000 0.997 226 D HN 0.573 nan 8.370 nan 0.000 0.486 227 D N -1.122 119.273 120.400 -0.007 0.000 2.736 227 D HA 0.414 5.037 4.640 -0.029 0.000 0.223 227 D C -1.443 174.859 176.300 0.004 0.000 1.231 227 D CA -0.444 53.557 54.000 0.003 0.000 0.818 227 D CB 2.077 42.880 40.800 0.005 0.000 1.587 227 D HN -0.274 nan 8.370 nan 0.000 0.463 228 M N 2.509 122.133 119.600 0.040 0.000 2.271 228 M HA 0.495 4.958 4.480 -0.029 0.000 0.285 228 M C -1.065 175.387 176.300 0.253 0.000 1.059 228 M CA -0.621 54.739 55.300 0.100 0.000 0.940 228 M CB 2.439 35.056 32.600 0.028 0.000 1.636 228 M HN 0.436 nan 8.290 nan 0.000 0.460 229 R N 2.300 122.964 120.500 0.273 0.000 2.739 229 R HA 0.788 5.111 4.340 -0.029 0.000 0.271 229 R C -1.833 174.440 176.300 -0.044 0.000 1.010 229 R CA -1.054 55.173 56.100 0.210 0.000 0.897 229 R CB 1.556 31.907 30.300 0.084 0.000 1.236 229 R HN 0.595 nan 8.270 nan 0.000 0.466 230 L N 2.009 123.044 121.223 -0.313 0.000 2.395 230 L HA 0.284 4.607 4.340 -0.029 0.000 0.269 230 L C 0.892 177.661 176.870 -0.170 0.000 1.133 230 L CA -0.382 54.232 54.840 -0.376 0.000 0.812 230 L CB 1.580 43.342 42.059 -0.496 0.000 1.125 230 L HN 0.973 nan 8.230 nan 0.000 0.452 231 S N 0.413 116.033 115.700 -0.133 0.000 2.640 231 S HA 0.079 4.532 4.470 -0.029 0.000 0.262 231 S C 1.272 175.831 174.600 -0.068 0.000 1.232 231 S CA -0.045 58.110 58.200 -0.076 0.000 0.988 231 S CB 1.177 64.344 63.200 -0.056 0.000 1.034 231 S HN 0.741 nan 8.310 nan 0.000 0.569 232 S N 0.917 116.591 115.700 -0.045 0.000 2.345 232 S HA -0.176 4.276 4.470 -0.029 0.000 0.220 232 S C 1.255 175.832 174.600 -0.038 0.000 1.031 232 S CA 1.309 59.487 58.200 -0.036 0.000 0.996 232 S CB -1.339 61.846 63.200 -0.025 0.000 0.882 232 S HN 0.906 nan 8.310 nan 0.000 0.445 233 D N 0.577 120.957 120.400 -0.035 0.000 2.363 233 D HA 0.237 4.860 4.640 -0.029 0.000 0.226 233 D C 1.444 177.720 176.300 -0.041 0.000 1.020 233 D CA 0.668 54.649 54.000 -0.031 0.000 0.892 233 D CB -0.922 39.864 40.800 -0.023 0.000 0.900 233 D HN 0.735 nan 8.370 nan 0.000 0.531 234 G N 0.618 109.382 108.800 -0.060 0.000 2.155 234 G HA2 -0.385 3.558 3.960 -0.029 0.000 0.257 234 G HA3 -0.385 3.558 3.960 -0.029 0.000 0.257 234 G C 0.900 175.757 174.900 -0.072 0.000 0.983 234 G CA 0.543 45.594 45.100 -0.083 0.000 0.676 234 G HN 0.487 nan 8.290 nan 0.000 0.528 235 K N -0.568 119.802 120.400 -0.051 0.000 2.374 235 K HA 0.219 4.521 4.320 -0.029 0.000 0.196 235 K C 0.839 177.422 176.600 -0.030 0.000 1.023 235 K CA 0.279 56.548 56.287 -0.031 0.000 1.103 235 K CB 0.549 33.038 32.500 -0.017 0.000 0.848 235 K HN 0.502 nan 8.250 nan 0.000 0.528 236 Q N 0.570 120.340 119.800 -0.050 0.000 2.345 236 Q HA 0.422 4.744 4.340 -0.029 0.000 0.275 236 Q C -1.219 174.742 176.000 -0.065 0.000 1.063 236 Q CA -0.556 55.222 55.803 -0.042 0.000 0.819 236 Q CB 2.672 31.391 28.738 -0.031 0.000 1.356 236 Q HN 0.068 nan 8.270 nan 0.000 0.418 237 I N 2.957 123.510 120.570 -0.028 0.000 2.331 237 I HA 0.263 4.416 4.170 -0.029 0.000 0.292 237 I C -0.437 175.678 176.117 -0.003 0.000 0.998 237 I CA -0.647 60.661 61.300 0.013 0.000 1.267 237 I CB 0.815 38.888 38.000 0.122 0.000 1.386 237 I HN 0.365 nan 8.210 nan 0.000 0.476 238 I N 7.788 128.360 120.570 0.002 0.000 2.307 238 I HA 0.379 4.531 4.170 -0.029 0.000 0.289 238 I C 0.137 176.240 176.117 -0.024 0.000 1.021 238 I CA -0.360 60.928 61.300 -0.021 0.000 1.224 238 I CB 0.724 38.716 38.000 -0.013 0.000 1.376 238 I HN 0.389 nan 8.210 nan 0.000 0.470 239 I N 5.580 126.095 120.570 -0.092 0.000 2.377 239 I HA 0.308 4.460 4.170 -0.029 0.000 0.293 239 I C 0.219 176.219 176.117 -0.195 0.000 0.987 239 I CA -0.316 60.910 61.300 -0.122 0.000 1.185 239 I CB 1.811 39.716 38.000 -0.158 0.000 1.341 239 I HN 0.445 nan 8.210 nan 0.000 0.455 240 T N 5.463 119.927 114.554 -0.149 0.000 2.779 240 T HA 0.704 5.037 4.350 -0.029 0.000 0.280 240 T C -0.309 174.303 174.700 -0.147 0.000 0.987 240 T CA -0.521 61.472 62.100 -0.178 0.000 0.966 240 T CB 1.472 70.273 68.868 -0.111 0.000 0.933 240 T HN 0.708 nan 8.240 nan 0.000 0.442 241 A N 2.584 125.291 122.820 -0.189 0.000 2.435 241 A HA 0.781 5.083 4.320 -0.029 0.000 0.304 241 A C -0.170 177.439 177.584 0.041 0.000 1.064 241 A CA -0.838 51.187 52.037 -0.019 0.000 0.727 241 A CB 1.437 20.464 19.000 0.045 0.000 1.284 241 A HN 0.615 nan 8.150 nan 0.000 0.415 242 T N 2.548 117.180 114.554 0.130 0.000 2.743 242 T HA 0.415 4.748 4.350 -0.029 0.000 0.292 242 T C 0.040 174.850 174.700 0.183 0.000 0.972 242 T CA -0.071 62.085 62.100 0.094 0.000 0.967 242 T CB 0.341 69.257 68.868 0.079 0.000 0.926 242 T HN 0.628 nan 8.240 nan 0.000 0.459 243 M N 4.787 124.471 119.600 0.141 0.000 2.228 243 M HA 0.283 4.746 4.480 -0.029 0.000 0.351 243 M C 0.568 176.923 176.300 0.093 0.000 1.233 243 M CA 0.019 55.384 55.300 0.109 0.000 1.129 243 M CB 0.362 32.948 32.600 -0.024 0.000 1.604 243 M HN 0.488 nan 8.290 nan 0.000 0.457 244 M N 2.367 122.017 119.600 0.084 0.000 2.749 244 M HA 0.563 5.025 4.480 -0.029 0.000 0.240 244 M C 0.930 177.247 176.300 0.028 0.000 1.285 244 M CA 1.088 56.422 55.300 0.056 0.000 1.267 244 M CB -0.914 31.716 32.600 0.050 0.000 1.184 244 M HN 0.786 nan 8.290 nan 0.000 0.526 245 G N -0.239 108.566 108.800 0.008 0.000 2.323 245 G HA2 0.321 4.264 3.960 -0.029 0.000 0.291 245 G HA3 0.321 4.264 3.960 -0.029 0.000 0.291 245 G C -0.961 173.931 174.900 -0.013 0.000 1.278 245 G CA -0.150 44.945 45.100 -0.008 0.000 0.860 245 G HN 0.370 nan 8.290 nan 0.000 0.504 246 T N 0.000 114.554 114.554 0.000 0.000 3.816 246 T HA 0.000 4.333 4.350 -0.029 0.000 0.228 246 T CA 0.000 62.126 62.100 0.044 0.000 1.349 246 T CB 0.000 68.874 68.868 0.010 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658