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 2abm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.669 32.600 0.114 0.000 1.302 2 F N 1.800 121.759 119.950 0.015 0.000 2.216 2 F HA -0.054 4.398 4.527 -0.126 0.000 0.300 2 F C 1.975 177.768 175.800 -0.011 0.000 1.085 2 F CA 1.864 59.862 58.000 -0.003 0.000 1.326 2 F CB 0.021 39.022 39.000 0.001 0.000 1.027 2 F HN 0.090 nan 8.300 nan 0.000 0.497 3 R N 0.576 121.112 120.500 0.061 0.000 2.070 3 R HA -0.168 4.096 4.340 -0.126 0.000 0.233 3 R C 2.186 178.402 176.300 -0.140 0.000 1.137 3 R CA 1.857 57.945 56.100 -0.021 0.000 0.945 3 R CB -0.582 29.750 30.300 0.054 0.000 0.845 3 R HN 0.283 nan 8.270 nan 0.000 0.430 4 K N 0.485 120.826 120.400 -0.099 0.000 2.074 4 K HA -0.134 4.110 4.320 -0.126 0.000 0.209 4 K C 2.091 178.465 176.600 -0.376 0.000 1.048 4 K CA 1.154 57.345 56.287 -0.161 0.000 0.926 4 K CB -0.114 32.376 32.500 -0.017 0.000 0.713 4 K HN 0.118 nan 8.250 nan 0.000 0.444 5 L N 0.088 121.075 121.223 -0.393 0.000 2.156 5 L HA -0.064 4.201 4.340 -0.126 0.000 0.208 5 L C 2.470 179.026 176.870 -0.522 0.000 1.095 5 L CA 1.336 55.891 54.840 -0.475 0.000 0.770 5 L CB -1.180 40.644 42.059 -0.393 0.000 0.914 5 L HN 0.179 nan 8.230 nan 0.000 0.439 6 A N 0.057 122.512 122.820 -0.607 0.000 1.897 6 A HA -0.061 4.184 4.320 -0.126 0.000 0.215 6 A C 2.565 179.994 177.584 -0.257 0.000 1.181 6 A CA 1.487 53.198 52.037 -0.542 0.000 0.620 6 A CB -0.459 18.300 19.000 -0.402 0.000 0.821 6 A HN 0.357 nan 8.150 nan 0.000 0.443 7 A N -0.209 122.517 122.820 -0.157 0.000 1.865 7 A HA -0.187 4.057 4.320 -0.126 0.000 0.217 7 A C 1.936 179.526 177.584 0.010 0.000 1.191 7 A CA 1.787 53.806 52.037 -0.029 0.000 0.623 7 A CB -0.509 18.457 19.000 -0.057 0.000 0.826 7 A HN 0.433 nan 8.150 nan 0.000 0.444 8 E N -0.757 119.370 120.200 -0.121 0.000 2.153 8 E HA -0.161 4.113 4.350 -0.126 0.000 0.194 8 E C 2.103 178.696 176.600 -0.010 0.000 0.988 8 E CA 1.028 57.425 56.400 -0.005 0.000 0.811 8 E CB -0.752 28.738 29.700 -0.349 0.000 0.746 8 E HN 0.645 nan 8.360 nan 0.000 0.466 9 C N -0.368 118.817 119.300 -0.190 0.000 2.476 9 C HA -0.065 4.319 4.460 -0.126 0.000 0.278 9 C C 2.553 177.425 174.990 -0.198 0.000 1.274 9 C CA 0.281 59.150 59.018 -0.248 0.000 1.713 9 C CB -1.293 26.159 27.740 -0.480 0.000 2.039 9 C HN 0.346 nan 8.230 nan 0.000 0.484 10 F N 1.076 120.968 119.950 -0.096 0.000 2.206 10 F HA 0.100 4.551 4.527 -0.126 0.000 0.298 10 F C 2.536 178.280 175.800 -0.093 0.000 1.090 10 F CA 1.134 59.075 58.000 -0.098 0.000 1.323 10 F CB -0.797 38.084 39.000 -0.198 0.000 1.028 10 F HN 0.371 nan 8.300 nan 0.000 0.492 11 G N 0.058 108.782 108.800 -0.126 0.000 2.545 11 G HA2 -0.277 3.608 3.960 -0.126 0.000 0.217 11 G HA3 -0.277 3.608 3.960 -0.126 0.000 0.217 11 G C 1.658 176.295 174.900 -0.438 0.000 1.218 11 G CA 1.687 46.317 45.100 -0.783 0.000 0.787 11 G HN 0.264 nan 8.290 nan 0.000 0.571 12 T N 0.859 115.340 114.554 -0.121 0.000 2.720 12 T HA -0.166 4.108 4.350 -0.126 0.000 0.268 12 T C 1.957 176.748 174.700 0.150 0.000 1.037 12 T CA 1.308 63.466 62.100 0.097 0.000 1.144 12 T CB -0.334 68.630 68.868 0.162 0.000 0.864 12 T HN 0.254 nan 8.240 nan 0.000 0.444 13 F N 0.653 120.639 119.950 0.061 0.000 2.095 13 F HA -0.109 4.343 4.527 -0.124 0.000 0.298 13 F C 2.252 178.169 175.800 0.195 0.000 1.104 13 F CA 1.205 59.278 58.000 0.120 0.000 1.232 13 F CB -0.387 38.681 39.000 0.113 0.000 0.987 13 F HN 0.267 nan 8.300 nan 0.000 0.475 14 W N 0.850 122.242 121.300 0.154 0.000 2.392 14 W HA -0.217 4.368 4.660 -0.124 0.000 0.279 14 W C 2.055 178.551 176.519 -0.038 0.000 1.225 14 W CA 1.312 58.683 57.345 0.043 0.000 1.233 14 W CB -0.268 29.177 29.460 -0.024 0.000 1.122 14 W HN 0.243 nan 8.180 nan 0.000 0.561 15 L N -0.004 121.275 121.223 0.094 0.000 1.993 15 L HA -0.208 4.056 4.340 -0.126 0.000 0.206 15 L C 2.373 179.208 176.870 -0.060 0.000 1.074 15 L CA 1.480 56.344 54.840 0.039 0.000 0.746 15 L CB -1.086 41.069 42.059 0.161 0.000 0.896 15 L HN -0.275 nan 8.230 nan 0.000 0.435 16 V N -0.225 119.670 119.914 -0.032 0.000 2.295 16 V HA -0.337 3.708 4.120 -0.126 0.000 0.246 16 V C 2.273 178.200 176.094 -0.278 0.000 1.049 16 V CA 2.321 64.563 62.300 -0.097 0.000 1.024 16 V CB -0.787 30.997 31.823 -0.066 0.000 0.648 16 V HN 0.513 nan 8.190 nan 0.000 0.447 17 F N 1.590 121.233 119.950 -0.513 0.000 2.134 17 F HA -0.078 4.375 4.527 -0.124 0.000 0.299 17 F C 2.153 177.606 175.800 -0.578 0.000 1.097 17 F CA 1.767 59.418 58.000 -0.583 0.000 1.264 17 F CB -0.712 37.828 39.000 -0.768 0.000 1.001 17 F HN 0.140 nan 8.300 nan 0.000 0.479 18 G N -0.711 107.833 108.800 -0.426 0.000 2.414 18 G HA2 -0.130 3.754 3.960 -0.126 0.000 0.215 18 G HA3 -0.130 3.754 3.960 -0.126 0.000 0.215 18 G C 1.880 176.339 174.900 -0.736 0.000 1.188 18 G CA 0.637 45.367 45.100 -0.616 0.000 0.783 18 G HN 0.575 nan 8.290 nan 0.000 0.537 19 G N 0.014 108.202 108.800 -1.021 0.000 2.404 19 G HA2 -0.175 3.709 3.960 -0.126 0.000 0.214 19 G HA3 -0.175 3.709 3.960 -0.126 0.000 0.214 19 G C 1.802 175.894 174.900 -1.347 0.000 1.189 19 G CA 1.314 45.223 45.100 -1.985 0.000 0.789 19 G HN 0.453 nan 8.290 nan 0.000 0.533 20 C N 1.131 119.919 119.300 -0.854 0.000 2.448 20 C HA 0.182 4.567 4.460 -0.126 0.000 0.280 20 C C 3.073 177.749 174.990 -0.523 0.000 1.398 20 C CA 0.146 58.875 59.018 -0.482 0.000 1.774 20 C CB -1.035 26.469 27.740 -0.394 0.000 1.888 20 C HN 0.496 nan 8.230 nan 0.000 0.519 21 G N 1.559 109.982 108.800 -0.628 0.000 2.434 21 G HA2 -0.210 3.674 3.960 -0.126 0.000 0.214 21 G HA3 -0.210 3.674 3.960 -0.126 0.000 0.214 21 G C 1.809 176.442 174.900 -0.444 0.000 1.202 21 G CA 1.373 46.093 45.100 -0.633 0.000 0.788 21 G HN 0.616 nan 8.290 nan 0.000 0.539 22 S N 1.475 116.917 115.700 -0.429 0.000 2.387 22 S HA -0.008 4.386 4.470 -0.126 0.000 0.230 22 S C 2.572 177.055 174.600 -0.195 0.000 1.035 22 S CA 1.839 59.862 58.200 -0.294 0.000 1.014 22 S CB -0.573 62.449 63.200 -0.296 0.000 0.836 22 S HN 0.668 nan 8.310 nan 0.000 0.466 23 A N 1.922 124.616 122.820 -0.210 0.000 1.845 23 A HA 0.036 4.281 4.320 -0.126 0.000 0.215 23 A C 2.516 180.077 177.584 -0.038 0.000 1.195 23 A CA 2.060 54.055 52.037 -0.070 0.000 0.616 23 A CB -1.264 17.710 19.000 -0.045 0.000 0.832 23 A HN 1.275 nan 8.150 nan 0.000 0.443 24 V N -3.927 115.924 119.914 -0.104 0.000 3.623 24 V HA 0.198 4.242 4.120 -0.126 0.000 0.271 24 V C 1.474 177.558 176.094 -0.015 0.000 1.248 24 V CA 1.200 63.495 62.300 -0.008 0.000 1.156 24 V CB 0.095 31.925 31.823 0.012 0.000 0.870 24 V HN 0.216 nan 8.190 nan 0.000 0.453 25 L N -0.379 120.792 121.223 -0.087 0.000 2.766 25 L HA 0.662 4.927 4.340 -0.126 0.000 0.241 25 L C 2.136 178.985 176.870 -0.035 0.000 1.080 25 L CA 1.442 56.230 54.840 -0.086 0.000 0.909 25 L CB 0.244 42.191 42.059 -0.187 0.000 1.277 25 L HN 0.311 nan 8.230 nan 0.000 0.510 26 A N -1.649 121.140 122.820 -0.052 0.000 1.977 26 A HA 0.468 4.712 4.320 -0.126 0.000 0.197 26 A C 2.147 179.746 177.584 0.026 0.000 1.554 26 A CA 0.699 52.715 52.037 -0.035 0.000 1.037 26 A CB -0.539 18.388 19.000 -0.121 0.000 1.083 26 A HN 0.119 nan 8.150 nan 0.000 0.471 27 A N 0.286 123.118 122.820 0.020 0.000 1.940 27 A HA -0.038 4.206 4.320 -0.126 0.000 0.221 27 A C 2.223 179.831 177.584 0.041 0.000 1.190 27 A CA 2.576 54.639 52.037 0.044 0.000 0.647 27 A CB -1.259 17.799 19.000 0.098 0.000 0.821 27 A HN 0.830 nan 8.150 nan 0.000 0.457 28 G N -2.065 106.778 108.800 0.071 0.000 2.473 28 G HA2 0.196 4.081 3.960 -0.126 0.000 0.212 28 G HA3 0.196 4.081 3.960 -0.126 0.000 0.212 28 G C 0.514 175.475 174.900 0.103 0.000 1.211 28 G CA 0.216 45.352 45.100 0.060 0.000 0.813 28 G HN 0.527 nan 8.290 nan 0.000 0.541 29 F N 2.566 122.503 119.950 -0.022 0.000 2.000 29 F HA -0.160 4.291 4.527 -0.127 0.000 0.460 29 F C -0.550 175.234 175.800 -0.027 0.000 0.781 29 F CA -0.196 57.789 58.000 -0.025 0.000 1.019 29 F CB -0.073 38.907 39.000 -0.034 0.000 0.804 29 F HN 0.152 nan 8.300 nan 0.000 0.523 30 P HA -0.333 nan 4.420 nan 0.000 0.253 30 P C 0.838 178.133 177.300 -0.009 0.000 0.953 30 P CA 2.152 65.132 63.100 -0.201 0.000 1.112 30 P CB 0.148 31.628 31.700 -0.367 0.000 0.750 31 E N -1.003 119.214 120.200 0.029 0.000 2.502 31 E HA 0.016 4.291 4.350 -0.126 0.000 0.194 31 E C 1.532 178.182 176.600 0.084 0.000 1.062 31 E CA 0.616 57.044 56.400 0.046 0.000 0.867 31 E CB -0.211 29.507 29.700 0.029 0.000 0.888 31 E HN 0.365 nan 8.360 nan 0.000 0.510 32 L N -0.669 120.657 121.223 0.171 0.000 2.817 32 L HA 0.250 4.514 4.340 -0.126 0.000 0.248 32 L C 1.260 178.185 176.870 0.092 0.000 1.133 32 L CA -0.335 54.577 54.840 0.120 0.000 0.935 32 L CB 0.307 42.429 42.059 0.105 0.000 1.266 32 L HN -0.080 nan 8.230 nan 0.000 0.535 33 G N 1.725 110.622 108.800 0.162 0.000 2.163 33 G HA2 -0.093 3.791 3.960 -0.126 0.000 0.239 33 G HA3 -0.093 3.791 3.960 -0.126 0.000 0.239 33 G C 1.156 176.072 174.900 0.026 0.000 1.148 33 G CA 0.167 45.333 45.100 0.109 0.000 0.880 33 G HN 0.497 nan 8.290 nan 0.000 0.466 34 I N 1.390 121.960 120.570 0.001 0.000 3.083 34 I HA 0.214 4.308 4.170 -0.126 0.000 0.273 34 I C 1.432 177.552 176.117 0.005 0.000 1.297 34 I CA 0.464 61.758 61.300 -0.010 0.000 1.452 34 I CB -0.736 37.245 38.000 -0.032 0.000 1.078 34 I HN 0.919 nan 8.210 nan 0.000 0.484 35 G N 1.151 109.946 108.800 -0.008 0.000 2.707 35 G HA2 -0.341 3.543 3.960 -0.126 0.000 0.279 35 G HA3 -0.341 3.543 3.960 -0.126 0.000 0.279 35 G C 0.040 174.998 174.900 0.097 0.000 1.345 35 G CA 0.350 45.417 45.100 -0.053 0.000 0.912 35 G HN 0.285 nan 8.290 nan 0.000 0.563 36 F N 0.556 120.530 119.950 0.040 0.000 2.126 36 F HA -0.033 4.413 4.527 -0.135 0.000 0.299 36 F C 3.147 178.978 175.800 0.050 0.000 1.096 36 F CA 1.971 60.003 58.000 0.053 0.000 1.255 36 F CB -1.461 37.571 39.000 0.052 0.000 0.997 36 F HN 0.656 nan 8.300 nan 0.000 0.479 37 A N 0.233 123.190 122.820 0.228 0.000 1.933 37 A HA -0.018 4.227 4.320 -0.126 0.000 0.218 37 A C 2.633 180.270 177.584 0.089 0.000 1.175 37 A CA 1.757 53.875 52.037 0.134 0.000 0.628 37 A CB -1.479 17.575 19.000 0.090 0.000 0.814 37 A HN 0.394 nan 8.150 nan 0.000 0.444 38 G N -0.436 108.405 108.800 0.070 0.000 2.414 38 G HA2 -0.099 3.785 3.960 -0.126 0.000 0.215 38 G HA3 -0.099 3.785 3.960 -0.126 0.000 0.215 38 G C 1.494 176.403 174.900 0.015 0.000 1.188 38 G CA 1.195 46.309 45.100 0.024 0.000 0.783 38 G HN 0.313 nan 8.290 nan 0.000 0.537 39 V N 1.799 121.747 119.914 0.057 0.000 2.380 39 V HA -0.218 3.826 4.120 -0.126 0.000 0.251 39 V C 3.286 179.423 176.094 0.073 0.000 1.063 39 V CA 2.125 64.459 62.300 0.056 0.000 1.055 39 V CB -0.957 30.977 31.823 0.184 0.000 0.657 39 V HN 0.503 nan 8.190 nan 0.000 0.455 40 A N -0.176 122.698 122.820 0.090 0.000 1.855 40 A HA -0.158 4.087 4.320 -0.126 0.000 0.215 40 A C 2.155 179.725 177.584 -0.023 0.000 1.191 40 A CA 1.972 54.031 52.037 0.036 0.000 0.613 40 A CB -0.587 18.477 19.000 0.107 0.000 0.829 40 A HN 0.440 nan 8.150 nan 0.000 0.442 41 L N -0.022 121.205 121.223 0.006 0.000 1.970 41 L HA -0.111 4.154 4.340 -0.126 0.000 0.212 41 L C 2.668 179.520 176.870 -0.031 0.000 1.071 41 L CA 2.352 57.193 54.840 0.001 0.000 0.751 41 L CB -1.099 40.965 42.059 0.008 0.000 0.889 41 L HN 0.426 nan 8.230 nan 0.000 0.432 42 A N -0.369 122.403 122.820 -0.079 0.000 1.877 42 A HA -0.347 3.897 4.320 -0.126 0.000 0.218 42 A C 2.131 179.613 177.584 -0.170 0.000 1.301 42 A CA 2.645 54.581 52.037 -0.168 0.000 0.699 42 A CB -1.613 17.219 19.000 -0.280 0.000 0.844 42 A HN 0.484 nan 8.150 nan 0.000 0.464 43 F N 0.112 119.891 119.950 -0.285 0.000 2.048 43 F HA -0.264 4.187 4.527 -0.127 0.000 0.296 43 F C 2.738 178.426 175.800 -0.187 0.000 1.109 43 F CA 1.908 59.714 58.000 -0.325 0.000 1.214 43 F CB -1.169 37.401 39.000 -0.718 0.000 0.963 43 F HN 0.324 nan 8.300 nan 0.000 0.491 44 G N -0.162 108.656 108.800 0.030 0.000 2.476 44 G HA2 -0.257 3.627 3.960 -0.126 0.000 0.218 44 G HA3 -0.257 3.627 3.960 -0.126 0.000 0.218 44 G C 1.776 176.744 174.900 0.113 0.000 1.164 44 G CA 1.206 46.348 45.100 0.071 0.000 0.768 44 G HN 0.362 nan 8.290 nan 0.000 0.560 45 L N 1.081 122.352 121.223 0.080 0.000 2.012 45 L HA -0.141 4.123 4.340 -0.126 0.000 0.210 45 L C 3.437 180.414 176.870 0.178 0.000 1.073 45 L CA 1.907 56.818 54.840 0.118 0.000 0.748 45 L CB -1.170 40.931 42.059 0.070 0.000 0.891 45 L HN 0.493 nan 8.230 nan 0.000 0.431 46 T N -2.715 111.898 114.554 0.097 0.000 2.699 46 T HA -0.198 4.077 4.350 -0.126 0.000 0.268 46 T C 1.761 176.672 174.700 0.352 0.000 1.036 46 T CA 1.710 63.905 62.100 0.158 0.000 1.147 46 T CB -0.864 67.955 68.868 -0.082 0.000 0.862 46 T HN 0.111 nan 8.240 nan 0.000 0.446 47 V N 1.625 121.714 119.914 0.293 0.000 2.283 47 V HA 0.009 4.054 4.120 -0.126 0.000 0.243 47 V C 2.635 178.922 176.094 0.322 0.000 1.039 47 V CA 1.659 64.187 62.300 0.381 0.000 1.016 47 V CB -0.841 31.196 31.823 0.357 0.000 0.650 47 V HN 0.506 nan 8.190 nan 0.000 0.449 48 L N 0.477 121.844 121.223 0.240 0.000 1.971 48 L HA -0.255 4.009 4.340 -0.126 0.000 0.215 48 L C 2.823 179.848 176.870 0.260 0.000 1.072 48 L CA 2.871 57.822 54.840 0.185 0.000 0.758 48 L CB -0.705 41.485 42.059 0.218 0.000 0.889 48 L HN 0.643 nan 8.230 nan 0.000 0.433 49 T N -2.590 112.160 114.554 0.328 0.000 2.674 49 T HA -0.299 3.975 4.350 -0.126 0.000 0.265 49 T C 1.793 176.630 174.700 0.229 0.000 1.039 49 T CA 1.690 63.989 62.100 0.332 0.000 1.150 49 T CB -0.519 68.554 68.868 0.341 0.000 0.864 49 T HN 0.270 nan 8.240 nan 0.000 0.427 50 M N 1.896 121.605 119.600 0.181 0.000 2.374 50 M HA 0.354 4.758 4.480 -0.126 0.000 0.264 50 M C 2.393 178.842 176.300 0.249 0.000 1.067 50 M CA 0.669 55.993 55.300 0.040 0.000 1.103 50 M CB -1.077 31.420 32.600 -0.172 0.000 1.402 50 M HN 0.491 nan 8.290 nan 0.000 0.444 51 A N -0.990 122.015 122.820 0.309 0.000 1.873 51 A HA -0.125 4.120 4.320 -0.126 0.000 0.215 51 A C 1.922 179.539 177.584 0.055 0.000 1.186 51 A CA 1.445 53.589 52.037 0.178 0.000 0.616 51 A CB -0.981 18.011 19.000 -0.013 0.000 0.823 51 A HN 0.433 nan 8.150 nan 0.000 0.442 52 F N 0.221 120.252 119.950 0.135 0.000 2.146 52 F HA -0.013 4.438 4.527 -0.126 0.000 0.298 52 F C 2.778 178.647 175.800 0.114 0.000 1.096 52 F CA 0.665 58.727 58.000 0.104 0.000 1.275 52 F CB -0.804 38.239 39.000 0.072 0.000 1.008 52 F HN 0.260 nan 8.300 nan 0.000 0.480 53 A N 0.134 123.103 122.820 0.249 0.000 1.834 53 A HA -0.175 4.069 4.320 -0.126 0.000 0.216 53 A C 2.028 179.611 177.584 -0.002 0.000 1.203 53 A CA 2.969 55.069 52.037 0.105 0.000 0.621 53 A CB -1.275 17.703 19.000 -0.036 0.000 0.841 53 A HN 0.298 nan 8.150 nan 0.000 0.446 54 V N -3.157 116.719 119.914 -0.062 0.000 3.528 54 V HA 0.434 4.478 4.120 -0.126 0.000 0.294 54 V C 1.842 177.842 176.094 -0.157 0.000 1.404 54 V CA 0.717 62.884 62.300 -0.222 0.000 1.065 54 V CB -0.529 31.249 31.823 -0.075 0.000 0.904 54 V HN 0.477 nan 8.190 nan 0.000 0.435 55 G N 1.963 110.765 108.800 0.003 0.000 2.462 55 G HA2 -0.286 3.598 3.960 -0.126 0.000 0.220 55 G HA3 -0.286 3.598 3.960 -0.126 0.000 0.220 55 G C 1.196 176.102 174.900 0.010 0.000 1.121 55 G CA 1.441 46.555 45.100 0.023 0.000 0.758 55 G HN 0.971 nan 8.290 nan 0.000 0.559 56 H N -1.052 118.054 119.070 0.060 0.000 2.547 56 H HA 0.403 4.883 4.556 -0.126 0.000 0.266 56 H C 1.750 177.106 175.328 0.046 0.000 0.988 56 H CA 0.221 56.296 56.048 0.046 0.000 1.147 56 H CB -0.130 29.659 29.762 0.045 0.000 1.365 56 H HN 0.417 nan 8.280 nan 0.000 0.589 57 I N -0.533 119.945 120.570 -0.154 0.000 3.883 57 I HA 0.042 4.137 4.170 -0.126 0.000 0.305 57 I C 1.366 177.482 176.117 -0.002 0.000 1.247 57 I CA 0.767 62.026 61.300 -0.069 0.000 1.350 57 I CB 0.421 38.323 38.000 -0.164 0.000 1.194 57 I HN 0.411 nan 8.210 nan 0.000 0.441 58 S N -0.863 114.829 115.700 -0.014 0.000 2.687 58 S HA 0.408 4.802 4.470 -0.126 0.000 0.247 58 S C 1.355 175.971 174.600 0.027 0.000 1.050 58 S CA 0.414 58.628 58.200 0.023 0.000 1.063 58 S CB 1.301 64.422 63.200 -0.131 0.000 1.039 58 S HN 0.470 nan 8.310 nan 0.000 0.580 59 G N 1.134 109.935 108.800 0.002 0.000 2.195 59 G HA2 0.132 4.016 3.960 -0.126 0.000 0.224 59 G HA3 0.132 4.016 3.960 -0.126 0.000 0.224 59 G C 0.968 175.851 174.900 -0.029 0.000 0.990 59 G CA 0.042 45.167 45.100 0.042 0.000 0.639 59 G HN 1.850 nan 8.290 nan 0.000 0.514 60 G N -0.304 108.356 108.800 -0.233 0.000 2.374 60 G HA2 -0.234 3.650 3.960 -0.126 0.000 0.289 60 G HA3 -0.234 3.650 3.960 -0.126 0.000 0.289 60 G C 0.574 174.913 174.900 -0.934 0.000 1.004 60 G CA 1.418 46.062 45.100 -0.760 0.000 1.292 60 G HN 1.025 nan 8.290 nan 0.000 0.502 61 H N -0.032 118.478 119.070 -0.934 0.000 2.284 61 H HA 0.200 4.680 4.556 -0.126 0.000 0.314 61 H C 1.813 176.889 175.328 -0.420 0.000 1.058 61 H CA 0.231 55.973 56.048 -0.510 0.000 1.394 61 H CB 0.138 29.786 29.762 -0.191 0.000 1.431 61 H HN 0.683 nan 8.280 nan 0.000 0.537 62 F N 0.149 120.224 119.950 0.208 0.000 3.006 62 F HA -0.248 4.203 4.527 -0.127 0.000 0.289 62 F C 0.116 176.001 175.800 0.143 0.000 0.772 62 F CA 0.141 58.230 58.000 0.148 0.000 1.162 62 F CB -1.408 37.688 39.000 0.161 0.000 1.382 62 F HN 0.302 nan 8.300 nan 0.000 0.406 63 N N -0.374 118.480 118.700 0.256 0.000 2.578 63 N HA 0.262 4.926 4.740 -0.126 0.000 0.282 63 N C -2.152 173.422 175.510 0.106 0.000 1.119 63 N CA -1.759 51.386 53.050 0.159 0.000 0.948 63 N CB 2.067 40.662 38.487 0.179 0.000 1.546 63 N HN -0.371 nan 8.380 nan 0.000 0.525 64 P HA -0.106 nan 4.420 nan 0.000 0.216 64 P C 0.990 178.326 177.300 0.061 0.000 1.153 64 P CA 1.852 65.007 63.100 0.093 0.000 0.858 64 P CB 0.315 32.064 31.700 0.081 0.000 0.789 65 A N -0.898 121.938 122.820 0.027 0.000 1.972 65 A HA -0.135 4.109 4.320 -0.126 0.000 0.219 65 A C 2.236 179.835 177.584 0.026 0.000 1.169 65 A CA 1.604 53.665 52.037 0.039 0.000 0.635 65 A CB -1.608 17.408 19.000 0.026 0.000 0.810 65 A HN 0.068 nan 8.150 nan 0.000 0.446 66 V N -0.486 119.430 119.914 0.005 0.000 2.871 66 V HA -0.126 3.918 4.120 -0.126 0.000 0.256 66 V C 2.508 178.423 176.094 -0.299 0.000 1.082 66 V CA 2.156 64.388 62.300 -0.113 0.000 1.105 66 V CB -0.752 31.012 31.823 -0.097 0.000 0.713 66 V HN 0.606 nan 8.190 nan 0.000 0.473 67 T N 0.012 114.434 114.554 -0.220 0.000 2.894 67 T HA 0.104 4.379 4.350 -0.126 0.000 0.258 67 T C 1.831 176.424 174.700 -0.178 0.000 1.043 67 T CA 1.051 62.924 62.100 -0.378 0.000 1.141 67 T CB -0.060 68.734 68.868 -0.123 0.000 0.873 67 T HN 0.304 nan 8.240 nan 0.000 0.449 68 I N 1.366 121.936 120.570 -0.000 0.000 2.439 68 I HA -0.026 4.068 4.170 -0.126 0.000 0.251 68 I C 2.790 179.077 176.117 0.283 0.000 1.139 68 I CA 0.980 62.364 61.300 0.141 0.000 1.438 68 I CB -0.540 37.513 38.000 0.089 0.000 1.085 68 I HN 0.298 nan 8.210 nan 0.000 0.427 69 G N 1.159 110.039 108.800 0.133 0.000 2.404 69 G HA2 -0.163 3.721 3.960 -0.126 0.000 0.215 69 G HA3 -0.163 3.721 3.960 -0.126 0.000 0.215 69 G C 1.700 176.709 174.900 0.182 0.000 1.174 69 G CA 0.354 45.535 45.100 0.133 0.000 0.780 69 G HN 0.220 nan 8.290 nan 0.000 0.537 70 L N -0.901 120.372 121.223 0.084 0.000 2.012 70 L HA -0.116 4.148 4.340 -0.126 0.000 0.210 70 L C 2.632 179.623 176.870 0.202 0.000 1.073 70 L CA 1.694 56.569 54.840 0.057 0.000 0.748 70 L CB -0.479 41.423 42.059 -0.261 0.000 0.891 70 L HN 0.523 nan 8.230 nan 0.000 0.431 71 W N 1.080 122.431 121.300 0.085 0.000 2.304 71 W HA -0.338 4.246 4.660 -0.127 0.000 0.315 71 W C 2.453 179.036 176.519 0.106 0.000 1.233 71 W CA 2.078 59.514 57.345 0.152 0.000 1.261 71 W CB -0.322 29.234 29.460 0.160 0.000 1.150 71 W HN 0.119 nan 8.180 nan 0.000 0.494 72 A N 0.524 123.316 122.820 -0.047 0.000 2.015 72 A HA 0.027 4.271 4.320 -0.126 0.000 0.219 72 A C 2.151 179.604 177.584 -0.218 0.000 1.163 72 A CA 1.636 53.432 52.037 -0.401 0.000 0.646 72 A CB -1.557 17.405 19.000 -0.063 0.000 0.806 72 A HN 0.498 nan 8.150 nan 0.000 0.448 73 G N -1.698 107.119 108.800 0.027 0.000 2.920 73 G HA2 0.346 4.230 3.960 -0.126 0.000 0.208 73 G HA3 0.346 4.230 3.960 -0.126 0.000 0.208 73 G C 1.119 176.079 174.900 0.100 0.000 1.159 73 G CA 0.502 45.712 45.100 0.182 0.000 0.784 73 G HN 1.617 nan 8.290 nan 0.000 0.535 74 G N 0.035 108.809 108.800 -0.043 0.000 2.160 74 G HA2 -0.243 3.641 3.960 -0.126 0.000 0.244 74 G HA3 -0.243 3.641 3.960 -0.126 0.000 0.244 74 G C 1.099 175.997 174.900 -0.004 0.000 1.022 74 G CA 0.307 45.368 45.100 -0.065 0.000 0.741 74 G HN 0.444 nan 8.290 nan 0.000 0.508 75 R N -1.436 119.083 120.500 0.032 0.000 2.404 75 R HA 0.373 4.638 4.340 -0.126 0.000 0.237 75 R C 0.123 176.508 176.300 0.141 0.000 0.907 75 R CA 0.020 56.133 56.100 0.021 0.000 1.063 75 R CB 0.528 30.757 30.300 -0.117 0.000 1.134 75 R HN 0.507 nan 8.270 nan 0.000 0.529 76 F N 2.636 122.584 119.950 -0.004 0.000 2.581 76 F HA 0.449 4.901 4.527 -0.125 0.000 0.311 76 F C -2.377 173.497 175.800 0.124 0.000 1.113 76 F CA -2.417 55.605 58.000 0.036 0.000 0.935 76 F CB 2.453 41.473 39.000 0.033 0.000 1.232 76 F HN -0.187 nan 8.300 nan 0.000 0.445 77 P HA 0.154 nan 4.420 nan 0.000 0.276 77 P C -0.210 177.002 177.300 -0.146 0.000 1.243 77 P CA 0.067 62.997 63.100 -0.283 0.000 0.768 77 P CB 1.544 33.014 31.700 -0.384 0.000 0.856 78 A N 5.356 128.273 122.820 0.161 0.000 2.024 78 A HA -0.228 4.016 4.320 -0.126 0.000 0.220 78 A C 2.040 179.616 177.584 -0.014 0.000 1.164 78 A CA 1.750 53.837 52.037 0.083 0.000 0.643 78 A CB -0.926 18.171 19.000 0.162 0.000 0.806 78 A HN 0.671 nan 8.150 nan 0.000 0.451 79 K N 0.024 120.407 120.400 -0.028 0.000 2.032 79 K HA -0.198 4.047 4.320 -0.126 0.000 0.209 79 K C 1.380 177.974 176.600 -0.010 0.000 1.048 79 K CA 1.748 58.020 56.287 -0.025 0.000 0.927 79 K CB -0.444 32.035 32.500 -0.035 0.000 0.712 79 K HN 0.552 nan 8.250 nan 0.000 0.441 80 E N 1.108 121.266 120.200 -0.070 0.000 2.481 80 E HA -0.032 4.242 4.350 -0.126 0.000 0.195 80 E C 1.927 178.691 176.600 0.273 0.000 1.047 80 E CA 0.270 56.697 56.400 0.045 0.000 0.867 80 E CB 0.092 29.703 29.700 -0.149 0.000 0.858 80 E HN 0.133 nan 8.360 nan 0.000 0.513 81 V N 1.003 121.076 119.914 0.266 0.000 2.233 81 V HA -0.271 3.773 4.120 -0.126 0.000 0.247 81 V C 2.293 178.505 176.094 0.196 0.000 1.050 81 V CA 1.807 64.277 62.300 0.283 0.000 1.010 81 V CB -0.593 31.270 31.823 0.066 0.000 0.637 81 V HN 0.223 nan 8.190 nan 0.000 0.444 82 V N 0.841 120.821 119.914 0.111 0.000 2.469 82 V HA -0.200 3.844 4.120 -0.126 0.000 0.251 82 V C 2.338 178.521 176.094 0.147 0.000 1.064 82 V CA 2.448 64.807 62.300 0.099 0.000 1.066 82 V CB -0.818 31.032 31.823 0.047 0.000 0.667 82 V HN 0.589 nan 8.190 nan 0.000 0.461 83 G N -1.730 107.184 108.800 0.191 0.000 2.433 83 G HA2 -0.281 3.603 3.960 -0.126 0.000 0.216 83 G HA3 -0.281 3.603 3.960 -0.126 0.000 0.216 83 G C 1.397 176.437 174.900 0.233 0.000 1.186 83 G CA 1.138 46.357 45.100 0.198 0.000 0.779 83 G HN 0.535 nan 8.290 nan 0.000 0.543 84 Y N 0.877 121.240 120.300 0.106 0.000 2.114 84 Y HA -0.173 4.301 4.550 -0.127 0.000 0.282 84 Y C 3.168 179.114 175.900 0.077 0.000 1.165 84 Y CA 1.152 59.296 58.100 0.073 0.000 1.148 84 Y CB -0.744 37.753 38.460 0.061 0.000 0.972 84 Y HN 0.037 nan 8.280 nan 0.000 0.504 85 V N -0.523 119.553 119.914 0.270 0.000 2.287 85 V HA -0.313 3.731 4.120 -0.126 0.000 0.248 85 V C 2.218 178.426 176.094 0.190 0.000 1.053 85 V CA 1.777 64.215 62.300 0.231 0.000 1.027 85 V CB -0.808 31.158 31.823 0.239 0.000 0.646 85 V HN 0.255 nan 8.190 nan 0.000 0.447 86 I N 0.769 121.428 120.570 0.147 0.000 2.163 86 I HA -0.231 3.863 4.170 -0.126 0.000 0.243 86 I C 2.565 178.727 176.117 0.075 0.000 1.085 86 I CA 1.747 63.111 61.300 0.107 0.000 1.347 86 I CB -1.065 36.983 38.000 0.079 0.000 1.044 86 I HN 0.219 nan 8.210 nan 0.000 0.408 87 A N -0.185 122.656 122.820 0.034 0.000 1.851 87 A HA -0.308 3.937 4.320 -0.126 0.000 0.216 87 A C 2.241 179.827 177.584 0.003 0.000 1.195 87 A CA 2.043 54.054 52.037 -0.043 0.000 0.622 87 A CB -0.890 18.022 19.000 -0.147 0.000 0.831 87 A HN 0.538 nan 8.150 nan 0.000 0.444 88 Q N -0.557 119.278 119.800 0.058 0.000 2.077 88 Q HA -0.152 4.112 4.340 -0.126 0.000 0.206 88 Q C 2.144 178.220 176.000 0.127 0.000 0.989 88 Q CA 1.837 57.707 55.803 0.111 0.000 0.853 88 Q CB -0.535 28.298 28.738 0.157 0.000 0.907 88 Q HN 0.477 nan 8.270 nan 0.000 0.418 89 V N 0.369 120.375 119.914 0.153 0.000 2.343 89 V HA -0.223 3.822 4.120 -0.126 0.000 0.247 89 V C 2.232 178.418 176.094 0.152 0.000 1.051 89 V CA 1.418 63.826 62.300 0.180 0.000 1.036 89 V CB -0.425 31.546 31.823 0.247 0.000 0.654 89 V HN 0.197 nan 8.190 nan 0.000 0.451 90 V N 0.822 120.807 119.914 0.117 0.000 2.358 90 V HA -0.157 3.887 4.120 -0.126 0.000 0.246 90 V C 2.622 178.788 176.094 0.119 0.000 1.047 90 V CA 2.157 64.517 62.300 0.101 0.000 1.035 90 V CB -1.279 30.575 31.823 0.053 0.000 0.658 90 V HN 0.612 nan 8.190 nan 0.000 0.452 91 G N -0.122 108.737 108.800 0.098 0.000 2.422 91 G HA2 -0.146 3.738 3.960 -0.126 0.000 0.218 91 G HA3 -0.146 3.738 3.960 -0.126 0.000 0.218 91 G C 1.610 176.664 174.900 0.257 0.000 1.146 91 G CA 0.950 46.148 45.100 0.163 0.000 0.769 91 G HN 0.578 nan 8.290 nan 0.000 0.547 92 G N 1.148 110.052 108.800 0.174 0.000 2.433 92 G HA2 -0.164 3.720 3.960 -0.126 0.000 0.216 92 G HA3 -0.164 3.720 3.960 -0.126 0.000 0.216 92 G C 1.770 176.769 174.900 0.165 0.000 1.186 92 G CA 0.820 46.002 45.100 0.136 0.000 0.779 92 G HN 0.419 nan 8.290 nan 0.000 0.543 93 I N 0.565 121.261 120.570 0.210 0.000 2.118 93 I HA -0.219 3.875 4.170 -0.126 0.000 0.241 93 I C 2.823 179.123 176.117 0.306 0.000 1.070 93 I CA 0.852 62.323 61.300 0.285 0.000 1.327 93 I CB -0.505 37.640 38.000 0.243 0.000 1.034 93 I HN 0.027 nan 8.210 nan 0.000 0.405 94 V N 1.211 121.302 119.914 0.294 0.000 2.380 94 V HA -0.350 3.694 4.120 -0.126 0.000 0.251 94 V C 2.714 179.044 176.094 0.393 0.000 1.063 94 V CA 2.105 64.621 62.300 0.360 0.000 1.055 94 V CB -1.165 30.895 31.823 0.395 0.000 0.657 94 V HN 0.533 nan 8.190 nan 0.000 0.455 95 A N 0.037 122.970 122.820 0.188 0.000 1.855 95 A HA -0.091 4.153 4.320 -0.126 0.000 0.215 95 A C 2.481 180.050 177.584 -0.026 0.000 1.191 95 A CA 2.101 53.987 52.037 -0.251 0.000 0.613 95 A CB -0.992 17.661 19.000 -0.579 0.000 0.829 95 A HN 0.585 nan 8.150 nan 0.000 0.442 96 A N -0.052 122.755 122.820 -0.022 0.000 1.917 96 A HA 0.048 4.293 4.320 -0.126 0.000 0.219 96 A C 2.520 179.892 177.584 -0.353 0.000 1.182 96 A CA 2.523 54.508 52.037 -0.088 0.000 0.633 96 A CB -1.173 17.905 19.000 0.130 0.000 0.819 96 A HN 1.175 nan 8.150 nan 0.000 0.448 97 A N -0.286 122.382 122.820 -0.253 0.000 1.873 97 A HA -0.144 4.100 4.320 -0.126 0.000 0.218 97 A C 2.231 179.820 177.584 0.008 0.000 1.193 97 A CA 1.789 53.713 52.037 -0.188 0.000 0.629 97 A CB -0.721 18.407 19.000 0.213 0.000 0.826 97 A HN 0.500 nan 8.150 nan 0.000 0.447 98 L N -1.360 119.950 121.223 0.145 0.000 2.005 98 L HA -0.133 4.132 4.340 -0.126 0.000 0.207 98 L C 2.543 179.492 176.870 0.132 0.000 1.072 98 L CA 1.191 56.158 54.840 0.212 0.000 0.744 98 L CB -0.608 41.685 42.059 0.390 0.000 0.895 98 L HN 0.477 nan 8.230 nan 0.000 0.433 99 L N -0.832 120.434 121.223 0.072 0.000 2.081 99 L HA -0.298 3.966 4.340 -0.126 0.000 0.212 99 L C 2.462 179.338 176.870 0.009 0.000 1.080 99 L CA 1.836 56.589 54.840 -0.145 0.000 0.754 99 L CB -0.751 41.116 42.059 -0.320 0.000 0.893 99 L HN 0.208 nan 8.230 nan 0.000 0.433 100 Y N -0.540 119.739 120.300 -0.034 0.000 2.114 100 Y HA -0.253 4.220 4.550 -0.128 0.000 0.284 100 Y C 2.374 178.186 175.900 -0.148 0.000 1.143 100 Y CA 2.071 60.082 58.100 -0.149 0.000 1.135 100 Y CB -0.510 37.648 38.460 -0.504 0.000 0.980 100 Y HN 0.285 nan 8.280 nan 0.000 0.499 101 L N 0.369 121.541 121.223 -0.086 0.000 2.079 101 L HA -0.214 4.051 4.340 -0.126 0.000 0.210 101 L C 2.102 178.855 176.870 -0.196 0.000 1.081 101 L CA 1.873 56.649 54.840 -0.107 0.000 0.752 101 L CB -0.739 41.345 42.059 0.041 0.000 0.896 101 L HN 0.379 nan 8.230 nan 0.000 0.433 102 I N -0.655 119.807 120.570 -0.179 0.000 2.286 102 I HA -0.203 3.892 4.170 -0.126 0.000 0.245 102 I C 2.533 178.448 176.117 -0.338 0.000 1.104 102 I CA 1.028 62.210 61.300 -0.195 0.000 1.397 102 I CB -0.629 37.281 38.000 -0.149 0.000 1.072 102 I HN 0.334 nan 8.210 nan 0.000 0.417 103 A N 0.114 122.618 122.820 -0.527 0.000 1.969 103 A HA -0.129 4.115 4.320 -0.126 0.000 0.218 103 A C 2.377 179.289 177.584 -1.119 0.000 1.169 103 A CA 1.629 53.152 52.037 -0.857 0.000 0.635 103 A CB -0.543 17.769 19.000 -1.147 0.000 0.810 103 A HN 0.377 nan 8.150 nan 0.000 0.445 104 S N -0.167 114.960 115.700 -0.956 0.000 2.507 104 S HA -0.008 4.387 4.470 -0.126 0.000 0.235 104 S C 1.856 176.305 174.600 -0.252 0.000 0.988 104 S CA 0.731 58.623 58.200 -0.513 0.000 0.944 104 S CB -0.299 62.657 63.200 -0.405 0.000 0.762 104 S HN 0.749 nan 8.310 nan 0.000 0.526 105 G N 1.439 110.085 108.800 -0.256 0.000 2.421 105 G HA2 -0.098 3.786 3.960 -0.126 0.000 0.217 105 G HA3 -0.098 3.786 3.960 -0.126 0.000 0.217 105 G C 0.512 175.351 174.900 -0.102 0.000 1.143 105 G CA 0.085 45.102 45.100 -0.138 0.000 0.784 105 G HN 0.429 nan 8.290 nan 0.000 0.541 106 K N 1.304 121.623 120.400 -0.134 0.000 2.322 106 K HA 0.276 4.521 4.320 -0.126 0.000 0.283 106 K C 0.047 176.638 176.600 -0.014 0.000 1.042 106 K CA -0.344 55.906 56.287 -0.063 0.000 0.958 106 K CB 0.552 33.015 32.500 -0.062 0.000 0.984 106 K HN 0.006 nan 8.250 nan 0.000 0.473 107 T N 2.794 117.352 114.554 0.005 0.000 2.902 107 T HA 0.247 4.522 4.350 -0.126 0.000 0.301 107 T C 0.261 174.991 174.700 0.050 0.000 1.012 107 T CA 0.959 63.074 62.100 0.025 0.000 1.151 107 T CB -0.275 68.601 68.868 0.013 0.000 0.946 107 T HN 0.888 nan 8.240 nan 0.000 0.542 108 G N 3.921 112.764 108.800 0.073 0.000 2.905 108 G HA2 0.012 3.897 3.960 -0.126 0.000 0.245 108 G HA3 0.012 3.897 3.960 -0.126 0.000 0.245 108 G C -0.726 174.274 174.900 0.166 0.000 1.004 108 G CA -0.158 44.991 45.100 0.081 0.000 1.089 108 G HN 1.351 nan 8.290 nan 0.000 0.456 109 F N 2.126 122.062 119.950 -0.023 0.000 2.639 109 F HA 0.632 5.084 4.527 -0.124 0.000 0.320 109 F C -1.861 173.925 175.800 -0.022 0.000 1.128 109 F CA -1.421 56.563 58.000 -0.026 0.000 1.037 109 F CB 2.325 41.285 39.000 -0.066 0.000 1.288 109 F HN 0.219 nan 8.300 nan 0.000 0.463 110 D N 4.669 124.579 120.400 -0.817 0.000 2.358 110 D HA 0.468 5.032 4.640 -0.126 0.000 0.253 110 D C 0.712 176.559 176.300 -0.754 0.000 1.288 110 D CA 0.392 53.985 54.000 -0.679 0.000 0.950 110 D CB 1.919 42.565 40.800 -0.257 0.000 1.197 110 D HN 0.782 nan 8.370 nan 0.000 0.550 111 A N 3.322 125.562 122.820 -0.968 0.000 1.927 111 A HA -0.158 4.086 4.320 -0.126 0.000 0.220 111 A C 2.042 179.526 177.584 -0.166 0.000 1.185 111 A CA 2.382 54.133 52.037 -0.476 0.000 0.639 111 A CB -0.407 18.405 19.000 -0.312 0.000 0.820 111 A HN 0.598 nan 8.150 nan 0.000 0.451 112 A N -0.264 122.456 122.820 -0.166 0.000 1.821 112 A HA 0.151 4.396 4.320 -0.126 0.000 0.215 112 A C 2.593 180.177 177.584 0.001 0.000 1.216 112 A CA 2.541 54.529 52.037 -0.082 0.000 0.615 112 A CB -1.478 17.478 19.000 -0.073 0.000 0.862 112 A HN 1.328 nan 8.150 nan 0.000 0.450 113 A N -0.030 122.782 122.820 -0.012 0.000 1.948 113 A HA -0.173 4.071 4.320 -0.126 0.000 0.220 113 A C 2.461 180.095 177.584 0.084 0.000 1.177 113 A CA 2.898 54.962 52.037 0.046 0.000 0.636 113 A CB -1.127 17.874 19.000 0.002 0.000 0.815 113 A HN 1.192 nan 8.150 nan 0.000 0.449 114 S N -2.319 113.400 115.700 0.031 0.000 2.453 114 S HA 0.301 4.695 4.470 -0.126 0.000 0.231 114 S C 1.753 176.482 174.600 0.214 0.000 1.005 114 S CA 1.268 59.532 58.200 0.107 0.000 0.949 114 S CB -0.355 62.893 63.200 0.080 0.000 0.774 114 S HN 1.963 nan 8.310 nan 0.000 0.510 115 G N 0.994 109.935 108.800 0.235 0.000 2.299 115 G HA2 -0.334 3.551 3.960 -0.126 0.000 0.237 115 G HA3 -0.334 3.551 3.960 -0.126 0.000 0.237 115 G C 0.434 175.508 174.900 0.289 0.000 1.027 115 G CA -0.106 45.189 45.100 0.324 0.000 0.619 115 G HN 1.177 nan 8.290 nan 0.000 0.513 116 F N -0.178 119.835 119.950 0.106 0.000 3.074 116 F HA -0.042 4.408 4.527 -0.129 0.000 0.287 116 F C 1.572 177.430 175.800 0.097 0.000 0.932 116 F CA 1.649 59.726 58.000 0.127 0.000 0.995 116 F CB -1.064 38.020 39.000 0.140 0.000 0.966 116 F HN 2.267 nan 8.300 nan 0.000 0.721 117 A N -0.125 122.738 122.820 0.072 0.000 2.847 117 A HA -0.248 3.996 4.320 -0.126 0.000 0.263 117 A C 0.835 178.415 177.584 -0.007 0.000 1.391 117 A CA 1.241 53.277 52.037 -0.001 0.000 0.866 117 A CB -2.024 16.895 19.000 -0.135 0.000 1.057 117 A HN 0.855 nan 8.150 nan 0.000 0.673 118 S N -0.013 115.711 115.700 0.041 0.000 2.592 118 S HA 0.412 4.807 4.470 -0.126 0.000 0.271 118 S C 0.412 175.027 174.600 0.024 0.000 1.326 118 S CA -0.156 58.021 58.200 -0.037 0.000 1.024 118 S CB 0.558 63.620 63.200 -0.230 0.000 0.921 118 S HN 0.635 nan 8.310 nan 0.000 0.527 119 N N 0.229 118.812 118.700 -0.195 0.000 2.518 119 N HA 0.658 5.322 4.740 -0.126 0.000 0.283 119 N C 0.164 175.612 175.510 -0.103 0.000 1.119 119 N CA -0.201 52.577 53.050 -0.453 0.000 0.983 119 N CB 1.227 38.933 38.487 -1.302 0.000 1.139 119 N HN 0.719 nan 8.380 nan 0.000 0.465 120 G N 0.077 108.979 108.800 0.170 0.000 2.600 120 G HA2 0.537 4.421 3.960 -0.126 0.000 0.293 120 G HA3 0.537 4.421 3.960 -0.126 0.000 0.293 120 G C -2.005 173.102 174.900 0.344 0.000 1.408 120 G CA -0.664 44.714 45.100 0.464 0.000 0.782 120 G HN 0.543 nan 8.290 nan 0.000 0.482 121 Y N -2.683 117.682 120.300 0.109 0.000 2.715 121 Y HA 0.810 5.284 4.550 -0.128 0.000 0.331 121 Y C 1.148 176.984 175.900 -0.107 0.000 1.197 121 Y CA -0.540 57.532 58.100 -0.046 0.000 1.079 121 Y CB 0.682 38.980 38.460 -0.270 0.000 1.298 121 Y HN 2.042 nan 8.280 nan 0.000 0.477 122 G N 0.675 109.526 108.800 0.084 0.000 2.629 122 G HA2 -0.356 3.528 3.960 -0.126 0.000 0.313 122 G HA3 -0.356 3.528 3.960 -0.126 0.000 0.313 122 G C 0.925 175.689 174.900 -0.227 0.000 1.217 122 G CA 0.860 45.933 45.100 -0.045 0.000 0.994 122 G HN 0.764 nan 8.290 nan 0.000 0.549 123 E N 0.921 120.879 120.200 -0.402 0.000 2.209 123 E HA -0.113 4.161 4.350 -0.126 0.000 0.196 123 E C 1.755 177.866 176.600 -0.814 0.000 0.993 123 E CA 1.447 57.489 56.400 -0.598 0.000 0.819 123 E CB -0.233 29.014 29.700 -0.755 0.000 0.745 123 E HN 0.717 nan 8.360 nan 0.000 0.477 124 H N -0.820 117.940 119.070 -0.516 0.000 2.505 124 H HA 0.193 4.703 4.556 -0.077 0.000 0.289 124 H C 0.297 175.387 175.328 -0.398 0.000 1.052 124 H CA -0.078 55.519 56.048 -0.753 0.000 1.156 124 H CB 0.243 29.064 29.762 -1.567 0.000 1.507 124 H HN -0.119 nan 8.280 nan 0.000 0.548 125 S N 1.895 117.507 115.700 -0.148 0.000 2.513 125 S HA 0.159 4.554 4.470 -0.126 0.000 0.276 125 S C -1.461 173.155 174.600 0.026 0.000 1.254 125 S CA -1.377 56.829 58.200 0.010 0.000 1.053 125 S CB 1.486 64.751 63.200 0.109 0.000 0.958 125 S HN -0.043 nan 8.310 nan 0.000 0.491 126 P HA -0.068 nan 4.420 nan 0.000 0.216 126 P C 1.140 178.522 177.300 0.136 0.000 1.157 126 P CA 1.462 64.624 63.100 0.102 0.000 0.880 126 P CB -0.034 31.721 31.700 0.092 0.000 0.791 127 G N -2.499 106.433 108.800 0.219 0.000 3.189 127 G HA2 0.318 4.202 3.960 -0.126 0.000 0.225 127 G HA3 0.318 4.202 3.960 -0.126 0.000 0.225 127 G C 0.820 175.706 174.900 -0.022 0.000 1.159 127 G CA 0.264 45.482 45.100 0.197 0.000 0.763 127 G HN 0.447 nan 8.290 nan 0.000 0.549 128 G N -0.595 108.212 108.800 0.011 0.000 2.225 128 G HA2 -0.306 3.578 3.960 -0.126 0.000 0.264 128 G HA3 -0.306 3.578 3.960 -0.126 0.000 0.264 128 G C 0.054 174.872 174.900 -0.137 0.000 1.060 128 G CA -0.135 44.910 45.100 -0.091 0.000 0.833 128 G HN 0.434 nan 8.290 nan 0.000 0.498 129 Y N 1.055 121.341 120.300 -0.022 0.000 2.326 129 Y HA 0.453 4.941 4.550 -0.104 0.000 0.333 129 Y C 1.527 177.426 175.900 -0.001 0.000 1.240 129 Y CA 0.301 58.396 58.100 -0.007 0.000 1.365 129 Y CB 0.958 39.420 38.460 0.003 0.000 1.289 129 Y HN 0.463 nan 8.280 nan 0.000 0.548 130 S N 2.580 118.357 115.700 0.129 0.000 2.608 130 S HA 0.028 4.422 4.470 -0.126 0.000 0.261 130 S C 1.144 175.785 174.600 0.068 0.000 1.314 130 S CA -0.641 57.605 58.200 0.076 0.000 0.992 130 S CB 0.626 63.852 63.200 0.043 0.000 0.935 130 S HN 0.966 nan 8.310 nan 0.000 0.564 131 M N 0.576 120.180 119.600 0.007 0.000 2.175 131 M HA -0.043 4.361 4.480 -0.126 0.000 0.264 131 M C 1.776 177.990 176.300 -0.144 0.000 1.063 131 M CA 1.402 56.561 55.300 -0.236 0.000 1.119 131 M CB -0.465 31.887 32.600 -0.414 0.000 1.377 131 M HN 0.776 nan 8.290 nan 0.000 0.415 132 L N -0.037 121.165 121.223 -0.036 0.000 2.012 132 L HA -0.164 4.100 4.340 -0.126 0.000 0.210 132 L C 2.267 179.154 176.870 0.029 0.000 1.073 132 L CA 2.060 56.904 54.840 0.007 0.000 0.748 132 L CB -0.873 41.197 42.059 0.020 0.000 0.891 132 L HN 0.280 nan 8.230 nan 0.000 0.431 133 S N -0.563 115.168 115.700 0.051 0.000 2.382 133 S HA -0.134 4.260 4.470 -0.126 0.000 0.228 133 S C 2.049 176.676 174.600 0.045 0.000 1.027 133 S CA 1.021 59.263 58.200 0.071 0.000 0.991 133 S CB -0.508 62.792 63.200 0.166 0.000 0.823 133 S HN 0.693 nan 8.310 nan 0.000 0.469 134 A N 1.637 124.488 122.820 0.051 0.000 1.845 134 A HA -0.058 4.186 4.320 -0.126 0.000 0.215 134 A C 2.098 179.775 177.584 0.156 0.000 1.195 134 A CA 1.403 53.490 52.037 0.082 0.000 0.616 134 A CB -1.042 17.954 19.000 -0.008 0.000 0.832 134 A HN 0.462 nan 8.150 nan 0.000 0.443 135 L N -0.038 121.311 121.223 0.210 0.000 1.991 135 L HA -0.270 3.994 4.340 -0.126 0.000 0.221 135 L C 2.548 179.434 176.870 0.026 0.000 1.079 135 L CA 2.347 57.288 54.840 0.167 0.000 0.778 135 L CB -0.425 41.701 42.059 0.112 0.000 0.893 135 L HN 0.312 nan 8.230 nan 0.000 0.437 136 V N -0.344 119.583 119.914 0.022 0.000 2.233 136 V HA -0.308 3.737 4.120 -0.126 0.000 0.247 136 V C 2.505 178.589 176.094 -0.016 0.000 1.050 136 V CA 1.979 64.278 62.300 -0.002 0.000 1.010 136 V CB -1.002 30.824 31.823 0.005 0.000 0.637 136 V HN 0.536 nan 8.190 nan 0.000 0.444 137 V N -1.413 118.488 119.914 -0.023 0.000 2.220 137 V HA -0.260 3.785 4.120 -0.126 0.000 0.246 137 V C 2.416 178.483 176.094 -0.044 0.000 1.049 137 V CA 2.119 64.390 62.300 -0.049 0.000 1.003 137 V CB -1.195 30.575 31.823 -0.088 0.000 0.634 137 V HN 0.441 nan 8.190 nan 0.000 0.444 138 E N 0.234 120.421 120.200 -0.022 0.000 2.113 138 E HA -0.272 4.002 4.350 -0.126 0.000 0.210 138 E C 2.098 178.661 176.600 -0.060 0.000 1.040 138 E CA 2.044 58.426 56.400 -0.030 0.000 0.847 138 E CB -0.720 28.987 29.700 0.012 0.000 0.755 138 E HN 0.535 nan 8.360 nan 0.000 0.459 139 L N 0.395 121.576 121.223 -0.070 0.000 1.956 139 L HA -0.201 4.063 4.340 -0.126 0.000 0.216 139 L C 2.584 179.433 176.870 -0.035 0.000 1.073 139 L CA 1.436 56.237 54.840 -0.064 0.000 0.762 139 L CB -0.931 41.091 42.059 -0.061 0.000 0.889 139 L HN -0.027 nan 8.230 nan 0.000 0.433 140 V N -0.350 119.548 119.914 -0.027 0.000 2.252 140 V HA -0.342 3.702 4.120 -0.126 0.000 0.249 140 V C 2.452 178.543 176.094 -0.006 0.000 1.056 140 V CA 2.156 64.447 62.300 -0.015 0.000 1.022 140 V CB -0.672 31.141 31.823 -0.017 0.000 0.641 140 V HN 0.430 nan 8.190 nan 0.000 0.445 141 L N -0.276 120.934 121.223 -0.022 0.000 2.362 141 L HA -0.099 4.166 4.340 -0.126 0.000 0.219 141 L C 2.400 179.285 176.870 0.024 0.000 1.134 141 L CA 1.007 55.837 54.840 -0.017 0.000 0.807 141 L CB -0.500 41.513 42.059 -0.077 0.000 0.927 141 L HN 0.298 nan 8.230 nan 0.000 0.447 142 S N -0.198 115.513 115.700 0.018 0.000 2.404 142 S HA 0.044 4.439 4.470 -0.126 0.000 0.223 142 S C 2.206 176.855 174.600 0.082 0.000 1.040 142 S CA 0.859 59.097 58.200 0.063 0.000 0.957 142 S CB 0.085 63.293 63.200 0.012 0.000 0.826 142 S HN 0.463 nan 8.310 nan 0.000 0.491 143 A N 1.515 124.356 122.820 0.035 0.000 1.929 143 A HA 0.174 4.419 4.320 -0.126 0.000 0.216 143 A C 2.209 179.807 177.584 0.024 0.000 1.176 143 A CA 1.565 53.611 52.037 0.014 0.000 0.628 143 A CB -1.259 17.740 19.000 -0.002 0.000 0.816 143 A HN 0.491 nan 8.150 nan 0.000 0.444 144 G N -0.881 107.950 108.800 0.051 0.000 2.433 144 G HA2 -0.200 3.685 3.960 -0.126 0.000 0.216 144 G HA3 -0.200 3.685 3.960 -0.126 0.000 0.216 144 G C 1.433 176.397 174.900 0.107 0.000 1.186 144 G CA 1.136 46.274 45.100 0.064 0.000 0.779 144 G HN 0.400 nan 8.290 nan 0.000 0.543 145 F N 1.104 121.038 119.950 -0.028 0.000 2.065 145 F HA -0.085 4.368 4.527 -0.124 0.000 0.298 145 F C 2.426 178.212 175.800 -0.023 0.000 1.112 145 F CA 0.984 58.969 58.000 -0.024 0.000 1.212 145 F CB -0.429 38.553 39.000 -0.030 0.000 0.975 145 F HN -0.008 nan 8.300 nan 0.000 0.476 146 L N -0.075 121.100 121.223 -0.079 0.000 2.127 146 L HA -0.217 4.047 4.340 -0.126 0.000 0.211 146 L C 2.495 179.287 176.870 -0.130 0.000 1.089 146 L CA 1.487 56.231 54.840 -0.160 0.000 0.757 146 L CB -1.437 40.583 42.059 -0.065 0.000 0.899 146 L HN 0.347 nan 8.230 nan 0.000 0.434 147 L N -1.118 120.035 121.223 -0.115 0.000 2.005 147 L HA -0.178 4.086 4.340 -0.126 0.000 0.207 147 L C 2.473 179.259 176.870 -0.139 0.000 1.072 147 L CA 0.873 55.643 54.840 -0.117 0.000 0.744 147 L CB -0.080 41.969 42.059 -0.017 0.000 0.895 147 L HN -0.053 nan 8.230 nan 0.000 0.433 148 V N 0.484 120.340 119.914 -0.097 0.000 2.392 148 V HA -0.340 3.704 4.120 -0.126 0.000 0.249 148 V C 2.363 178.345 176.094 -0.186 0.000 1.059 148 V CA 2.148 64.390 62.300 -0.098 0.000 1.051 148 V CB -0.508 31.300 31.823 -0.024 0.000 0.658 148 V HN 0.420 nan 8.190 nan 0.000 0.455 149 I N -0.806 119.599 120.570 -0.275 0.000 2.361 149 I HA -0.235 3.859 4.170 -0.126 0.000 0.251 149 I C 2.420 178.359 176.117 -0.295 0.000 1.133 149 I CA 1.434 62.537 61.300 -0.328 0.000 1.413 149 I CB -0.466 37.250 38.000 -0.473 0.000 1.073 149 I HN 0.375 nan 8.210 nan 0.000 0.424 150 H N 0.361 119.152 119.070 -0.465 0.000 2.317 150 H HA -0.008 4.472 4.556 -0.126 0.000 0.304 150 H C 2.361 177.243 175.328 -0.745 0.000 1.067 150 H CA 1.523 57.202 56.048 -0.615 0.000 1.352 150 H CB -0.749 28.517 29.762 -0.827 0.000 1.398 150 H HN 0.236 nan 8.280 nan 0.000 0.510 151 G N 0.078 108.433 108.800 -0.741 0.000 2.422 151 G HA2 -0.252 3.632 3.960 -0.126 0.000 0.218 151 G HA3 -0.252 3.632 3.960 -0.126 0.000 0.218 151 G C 1.873 176.700 174.900 -0.122 0.000 1.146 151 G CA 0.944 45.814 45.100 -0.383 0.000 0.769 151 G HN 0.526 nan 8.290 nan 0.000 0.547 152 A N 0.529 123.272 122.820 -0.128 0.000 2.015 152 A HA 0.046 4.290 4.320 -0.126 0.000 0.219 152 A C 2.421 179.971 177.584 -0.058 0.000 1.163 152 A CA 2.337 54.341 52.037 -0.055 0.000 0.646 152 A CB -0.587 18.375 19.000 -0.062 0.000 0.806 152 A HN 0.517 nan 8.150 nan 0.000 0.448 153 T N -2.650 111.828 114.554 -0.127 0.000 3.105 153 T HA 0.118 4.392 4.350 -0.126 0.000 0.253 153 T C 0.377 175.020 174.700 -0.095 0.000 1.047 153 T CA 0.003 62.032 62.100 -0.118 0.000 0.944 153 T CB -0.222 68.537 68.868 -0.181 0.000 1.016 153 T HN 0.375 nan 8.240 nan 0.000 0.544 154 D N 2.625 122.990 120.400 -0.058 0.000 2.443 154 D HA -0.006 4.558 4.640 -0.126 0.000 0.239 154 D C 1.350 177.614 176.300 -0.060 0.000 1.136 154 D CA 0.035 54.036 54.000 0.002 0.000 0.879 154 D CB 1.239 42.138 40.800 0.165 0.000 1.195 154 D HN 0.475 nan 8.370 nan 0.000 0.443 155 K N 2.599 122.875 120.400 -0.207 0.000 2.211 155 K HA -0.173 4.071 4.320 -0.126 0.000 0.204 155 K C 1.535 177.927 176.600 -0.346 0.000 1.047 155 K CA 1.435 57.511 56.287 -0.351 0.000 0.935 155 K CB -0.295 31.858 32.500 -0.579 0.000 0.728 155 K HN 0.377 nan 8.250 nan 0.000 0.452 156 F N 1.370 121.356 119.950 0.061 0.000 2.765 156 F HA 0.279 4.731 4.527 -0.126 0.000 0.302 156 F C 1.255 177.094 175.800 0.065 0.000 1.111 156 F CA -0.652 57.383 58.000 0.059 0.000 1.359 156 F CB 0.309 39.343 39.000 0.058 0.000 1.097 156 F HN 0.070 nan 8.300 nan 0.000 0.577 157 A N 0.503 123.428 122.820 0.175 0.000 2.271 157 A HA 0.481 4.725 4.320 -0.126 0.000 0.288 157 A C -2.192 175.479 177.584 0.144 0.000 1.094 157 A CA -1.453 50.672 52.037 0.146 0.000 0.828 157 A CB -0.380 18.681 19.000 0.102 0.000 1.091 157 A HN -0.072 nan 8.150 nan 0.000 0.493 158 P HA 0.275 nan 4.420 nan 0.000 0.265 158 P C -0.444 177.040 177.300 0.306 0.000 1.222 158 P CA 0.435 63.692 63.100 0.261 0.000 0.767 158 P CB 0.472 32.322 31.700 0.251 0.000 0.801 159 A N 3.785 126.730 122.820 0.208 0.000 2.491 159 A HA 0.457 4.701 4.320 -0.126 0.000 0.261 159 A C 1.593 179.175 177.584 -0.004 0.000 1.101 159 A CA 0.753 52.849 52.037 0.098 0.000 0.772 159 A CB -0.956 18.076 19.000 0.054 0.000 1.043 159 A HN 0.832 nan 8.150 nan 0.000 0.501 160 G N 1.410 110.194 108.800 -0.027 0.000 2.279 160 G HA2 -0.270 3.614 3.960 -0.126 0.000 0.223 160 G HA3 -0.270 3.614 3.960 -0.126 0.000 0.223 160 G C 0.551 175.389 174.900 -0.104 0.000 1.015 160 G CA 0.564 45.598 45.100 -0.109 0.000 0.621 160 G HN 0.697 nan 8.290 nan 0.000 0.506 161 F N 2.138 122.161 119.950 0.121 0.000 2.748 161 F HA 0.471 4.922 4.527 -0.126 0.000 0.299 161 F C 2.744 178.564 175.800 0.034 0.000 1.154 161 F CA 1.202 59.276 58.000 0.123 0.000 1.446 161 F CB -0.300 38.757 39.000 0.095 0.000 1.112 161 F HN 0.383 nan 8.300 nan 0.000 0.584 162 A N 1.451 124.332 122.820 0.102 0.000 1.859 162 A HA -0.226 4.019 4.320 -0.126 0.000 0.218 162 A C 0.034 177.561 177.584 -0.094 0.000 1.209 162 A CA 1.969 54.002 52.037 -0.008 0.000 0.639 162 A CB -2.040 16.922 19.000 -0.063 0.000 0.835 162 A HN 0.215 nan 8.150 nan 0.000 0.450 163 P HA -0.179 nan 4.420 nan 0.000 0.218 163 P C 1.233 178.393 177.300 -0.233 0.000 1.147 163 P CA 1.281 64.090 63.100 -0.485 0.000 0.827 163 P CB -0.132 30.735 31.700 -1.390 0.000 0.778 164 I N -1.562 118.984 120.570 -0.040 0.000 2.333 164 I HA -0.147 3.948 4.170 -0.126 0.000 0.246 164 I C 2.304 178.500 176.117 0.132 0.000 1.106 164 I CA 1.067 62.471 61.300 0.172 0.000 1.411 164 I CB -0.723 37.481 38.000 0.339 0.000 1.082 164 I HN -0.081 nan 8.210 nan 0.000 0.420 165 A N 1.728 124.613 122.820 0.109 0.000 1.845 165 A HA -0.163 4.081 4.320 -0.126 0.000 0.215 165 A C 2.242 179.881 177.584 0.092 0.000 1.195 165 A CA 1.392 53.483 52.037 0.089 0.000 0.616 165 A CB -0.635 18.403 19.000 0.063 0.000 0.832 165 A HN 0.255 nan 8.150 nan 0.000 0.443 166 I N 0.049 120.655 120.570 0.060 0.000 2.099 166 I HA -0.212 3.882 4.170 -0.126 0.000 0.239 166 I C 2.802 179.071 176.117 0.253 0.000 1.066 166 I CA 1.776 63.146 61.300 0.116 0.000 1.324 166 I CB -2.180 35.822 38.000 0.002 0.000 1.037 166 I HN 0.359 nan 8.210 nan 0.000 0.401 167 G N 1.312 110.218 108.800 0.177 0.000 2.476 167 G HA2 -0.237 3.647 3.960 -0.126 0.000 0.218 167 G HA3 -0.237 3.647 3.960 -0.126 0.000 0.218 167 G C 1.892 176.889 174.900 0.162 0.000 1.164 167 G CA 0.637 45.850 45.100 0.189 0.000 0.768 167 G HN 0.320 nan 8.290 nan 0.000 0.560 168 L N 0.545 121.854 121.223 0.144 0.000 2.131 168 L HA -0.039 4.225 4.340 -0.126 0.000 0.210 168 L C 3.394 180.336 176.870 0.119 0.000 1.092 168 L CA 0.829 55.741 54.840 0.120 0.000 0.759 168 L CB -0.287 41.839 42.059 0.113 0.000 0.903 168 L HN 0.342 nan 8.230 nan 0.000 0.435 169 A N -0.141 122.777 122.820 0.162 0.000 1.902 169 A HA -0.238 4.006 4.320 -0.126 0.000 0.217 169 A C 2.155 179.816 177.584 0.128 0.000 1.181 169 A CA 1.625 53.775 52.037 0.188 0.000 0.623 169 A CB -0.631 18.549 19.000 0.300 0.000 0.818 169 A HN 0.337 nan 8.150 nan 0.000 0.443 170 L N -0.382 120.899 121.223 0.097 0.000 2.093 170 L HA -0.079 4.186 4.340 -0.126 0.000 0.208 170 L C 2.365 179.250 176.870 0.026 0.000 1.085 170 L CA 2.674 57.443 54.840 -0.120 0.000 0.755 170 L CB -1.056 40.923 42.059 -0.133 0.000 0.904 170 L HN 0.338 nan 8.230 nan 0.000 0.435 171 T N -0.189 114.392 114.554 0.046 0.000 2.788 171 T HA -0.161 4.113 4.350 -0.126 0.000 0.268 171 T C 1.747 176.487 174.700 0.067 0.000 1.044 171 T CA 1.609 63.735 62.100 0.043 0.000 1.139 171 T CB -0.318 68.579 68.868 0.049 0.000 0.867 171 T HN 0.321 nan 8.240 nan 0.000 0.454 172 L N 1.671 122.927 121.223 0.056 0.000 1.976 172 L HA -0.028 4.236 4.340 -0.126 0.000 0.209 172 L C 2.090 178.969 176.870 0.015 0.000 1.071 172 L CA 1.621 56.486 54.840 0.042 0.000 0.746 172 L CB -0.984 41.103 42.059 0.046 0.000 0.890 172 L HN 0.134 nan 8.230 nan 0.000 0.432 173 I N -0.059 120.500 120.570 -0.018 0.000 2.143 173 I HA -0.388 3.706 4.170 -0.126 0.000 0.245 173 I C 2.604 178.638 176.117 -0.138 0.000 1.068 173 I CA 1.955 63.192 61.300 -0.105 0.000 1.326 173 I CB -1.801 36.065 38.000 -0.223 0.000 1.028 173 I HN 0.453 nan 8.210 nan 0.000 0.412 174 H N 0.201 119.167 119.070 -0.172 0.000 2.457 174 H HA -0.000 4.481 4.556 -0.125 0.000 0.294 174 H C 2.285 177.542 175.328 -0.118 0.000 1.064 174 H CA 0.854 56.796 56.048 -0.176 0.000 1.330 174 H CB -0.131 29.545 29.762 -0.142 0.000 1.395 174 H HN 0.251 nan 8.280 nan 0.000 0.541 175 L N -0.350 120.904 121.223 0.052 0.000 2.217 175 L HA -0.093 4.171 4.340 -0.126 0.000 0.211 175 L C 1.571 178.436 176.870 -0.009 0.000 1.107 175 L CA 0.965 55.829 54.840 0.039 0.000 0.783 175 L CB -0.136 41.953 42.059 0.050 0.000 0.919 175 L HN 0.318 nan 8.230 nan 0.000 0.442 176 I N -2.130 118.411 120.570 -0.050 0.000 3.030 176 I HA -0.077 4.017 4.170 -0.126 0.000 0.270 176 I C 2.015 178.045 176.117 -0.145 0.000 1.211 176 I CA 0.557 61.811 61.300 -0.076 0.000 1.479 176 I CB 0.178 38.134 38.000 -0.073 0.000 1.105 176 I HN 0.019 nan 8.210 nan 0.000 0.447 177 S N -0.265 115.315 115.700 -0.201 0.000 2.593 177 S HA 0.292 4.686 4.470 -0.126 0.000 0.235 177 S C 1.797 176.205 174.600 -0.320 0.000 1.059 177 S CA -0.326 57.716 58.200 -0.263 0.000 0.953 177 S CB 0.373 63.417 63.200 -0.260 0.000 0.897 177 S HN 0.193 nan 8.310 nan 0.000 0.507 178 I N 2.681 123.030 120.570 -0.369 0.000 2.182 178 I HA -0.225 3.869 4.170 -0.126 0.000 0.248 178 I C -1.145 174.666 176.117 -0.510 0.000 1.073 178 I CA 1.606 62.596 61.300 -0.516 0.000 1.335 178 I CB -1.412 36.105 38.000 -0.806 0.000 1.031 178 I HN 0.230 nan 8.210 nan 0.000 0.420 179 P HA -0.110 nan 4.420 nan 0.000 0.217 179 P C 1.792 179.032 177.300 -0.100 0.000 1.150 179 P CA 1.170 64.190 63.100 -0.133 0.000 0.832 179 P CB 0.065 31.781 31.700 0.027 0.000 0.787 180 V N -0.285 119.408 119.914 -0.369 0.000 2.239 180 V HA -0.161 3.883 4.120 -0.126 0.000 0.236 180 V C 2.304 178.353 176.094 -0.075 0.000 1.040 180 V CA 2.814 64.874 62.300 -0.400 0.000 0.996 180 V CB -1.931 29.567 31.823 -0.542 0.000 0.640 180 V HN 0.202 nan 8.190 nan 0.000 0.456 181 T N -3.555 110.950 114.554 -0.081 0.000 3.069 181 T HA 0.170 4.445 4.350 -0.126 0.000 0.252 181 T C 1.006 175.648 174.700 -0.097 0.000 1.053 181 T CA 0.675 62.799 62.100 0.040 0.000 0.964 181 T CB -0.258 68.734 68.868 0.206 0.000 1.005 181 T HN 0.462 nan 8.240 nan 0.000 0.532 182 N N 0.357 118.940 118.700 -0.195 0.000 2.979 182 N HA -0.190 4.474 4.740 -0.126 0.000 0.234 182 N C -0.690 174.612 175.510 -0.347 0.000 0.938 182 N CA 1.152 54.053 53.050 -0.249 0.000 0.961 182 N CB -2.130 36.277 38.487 -0.133 0.000 1.089 182 N HN 0.656 nan 8.380 nan 0.000 0.576 183 T N -1.513 112.808 114.554 -0.390 0.000 1.309 183 T HA -0.160 4.114 4.350 -0.126 0.000 0.685 183 T C 0.590 174.940 174.700 -0.583 0.000 0.967 183 T CA 1.075 62.840 62.100 -0.559 0.000 3.630 183 T CB -1.398 66.870 68.868 -1.001 0.000 2.070 183 T HN 0.594 nan 8.240 nan 0.000 0.393 184 S N 1.598 117.051 115.700 -0.412 0.000 2.696 184 S HA 0.442 4.836 4.470 -0.126 0.000 0.172 184 S C 1.800 176.219 174.600 -0.300 0.000 0.767 184 S CA 0.991 58.976 58.200 -0.358 0.000 0.856 184 S CB 0.155 63.221 63.200 -0.223 0.000 0.782 184 S HN 1.801 nan 8.310 nan 0.000 0.582 185 V N 1.982 121.797 119.914 -0.165 0.000 1.963 185 V HA -0.161 3.883 4.120 -0.126 0.000 0.089 185 V C -0.444 175.570 176.094 -0.132 0.000 0.495 185 V CA 1.684 63.890 62.300 -0.157 0.000 1.412 185 V CB -1.467 30.197 31.823 -0.265 0.000 1.645 185 V HN 0.815 nan 8.190 nan 0.000 0.889 186 N N -1.197 117.407 118.700 -0.160 0.000 2.571 186 N HA 0.372 5.036 4.740 -0.126 0.000 0.286 186 N C -1.900 173.462 175.510 -0.245 0.000 1.138 186 N CA -1.086 51.879 53.050 -0.142 0.000 0.859 186 N CB 2.337 40.764 38.487 -0.099 0.000 1.414 186 N HN -0.038 nan 8.380 nan 0.000 0.529 187 P HA -0.021 nan 4.420 nan 0.000 0.218 187 P C 0.944 177.754 177.300 -0.816 0.000 1.149 187 P CA 1.108 63.687 63.100 -0.868 0.000 0.817 187 P CB 0.420 31.320 31.700 -1.333 0.000 0.785 188 A N -0.041 122.526 122.820 -0.423 0.000 1.929 188 A HA -0.173 4.071 4.320 -0.126 0.000 0.216 188 A C 2.400 179.946 177.584 -0.063 0.000 1.176 188 A CA 1.123 53.072 52.037 -0.145 0.000 0.628 188 A CB -0.984 18.017 19.000 0.002 0.000 0.816 188 A HN -0.007 nan 8.150 nan 0.000 0.444 189 R N 0.380 120.835 120.500 -0.076 0.000 2.070 189 R HA -0.096 4.168 4.340 -0.126 0.000 0.233 189 R C 2.158 178.418 176.300 -0.067 0.000 1.137 189 R CA 2.099 58.181 56.100 -0.030 0.000 0.945 189 R CB -0.783 29.503 30.300 -0.024 0.000 0.845 189 R HN 0.433 nan 8.270 nan 0.000 0.430 190 S N 0.415 116.024 115.700 -0.152 0.000 2.359 190 S HA -0.155 4.239 4.470 -0.126 0.000 0.223 190 S C 1.969 176.549 174.600 -0.034 0.000 1.039 190 S CA 2.181 60.291 58.200 -0.150 0.000 1.042 190 S CB -0.573 62.515 63.200 -0.186 0.000 0.915 190 S HN 0.520 nan 8.310 nan 0.000 0.439 191 T N 2.582 117.142 114.554 0.010 0.000 2.635 191 T HA -0.195 4.079 4.350 -0.126 0.000 0.267 191 T C 2.115 176.900 174.700 0.142 0.000 1.040 191 T CA 1.475 63.668 62.100 0.155 0.000 1.156 191 T CB -0.797 68.239 68.868 0.281 0.000 0.863 191 T HN 0.498 nan 8.240 nan 0.000 0.430 192 A N 1.441 124.343 122.820 0.135 0.000 1.869 192 A HA -0.166 4.079 4.320 -0.126 0.000 0.218 192 A C 2.697 180.462 177.584 0.300 0.000 1.203 192 A CA 2.720 54.877 52.037 0.199 0.000 0.638 192 A CB -1.240 17.844 19.000 0.140 0.000 0.831 192 A HN 0.549 nan 8.150 nan 0.000 0.450 193 V N -2.659 117.368 119.914 0.188 0.000 2.591 193 V HA 0.137 4.181 4.120 -0.126 0.000 0.249 193 V C 2.586 178.852 176.094 0.286 0.000 1.053 193 V CA 1.340 63.805 62.300 0.275 0.000 1.068 193 V CB -1.584 30.215 31.823 -0.041 0.000 0.689 193 V HN 0.593 nan 8.190 nan 0.000 0.462 194 A N 1.686 124.560 122.820 0.090 0.000 1.873 194 A HA -0.173 4.071 4.320 -0.126 0.000 0.218 194 A C 2.214 179.776 177.584 -0.036 0.000 1.193 194 A CA 2.483 54.499 52.037 -0.035 0.000 0.629 194 A CB -0.754 18.235 19.000 -0.018 0.000 0.826 194 A HN 0.447 nan 8.150 nan 0.000 0.447 195 I N -1.068 119.492 120.570 -0.017 0.000 2.147 195 I HA -0.289 3.805 4.170 -0.126 0.000 0.245 195 I C 2.150 178.025 176.117 -0.403 0.000 1.059 195 I CA 1.797 62.963 61.300 -0.222 0.000 1.320 195 I CB -1.797 36.004 38.000 -0.333 0.000 1.021 195 I HN 0.352 nan 8.210 nan 0.000 0.415 196 F N 0.130 120.052 119.950 -0.046 0.000 2.811 196 F HA -0.004 4.446 4.527 -0.128 0.000 0.301 196 F C 2.459 178.134 175.800 -0.208 0.000 1.151 196 F CA 0.329 58.205 58.000 -0.207 0.000 1.412 196 F CB -0.358 38.471 39.000 -0.285 0.000 1.113 196 F HN 0.158 nan 8.300 nan 0.000 0.579 197 Q N 0.557 120.335 119.800 -0.037 0.000 2.107 197 Q HA 0.104 4.368 4.340 -0.126 0.000 0.195 197 Q C 1.957 177.823 176.000 -0.224 0.000 0.964 197 Q CA 1.279 56.980 55.803 -0.170 0.000 0.833 197 Q CB -0.275 28.253 28.738 -0.350 0.000 0.910 197 Q HN 0.385 nan 8.270 nan 0.000 0.465 198 G N 0.250 108.910 108.800 -0.234 0.000 2.225 198 G HA2 -0.264 3.620 3.960 -0.126 0.000 0.267 198 G HA3 -0.264 3.620 3.960 -0.126 0.000 0.267 198 G C 0.425 175.223 174.900 -0.169 0.000 1.024 198 G CA 0.994 45.978 45.100 -0.193 0.000 0.784 198 G HN 0.676 nan 8.290 nan 0.000 0.507 199 G N -0.583 108.071 108.800 -0.243 0.000 2.890 199 G HA2 0.466 4.351 3.960 -0.126 0.000 0.199 199 G HA3 0.466 4.351 3.960 -0.126 0.000 0.199 199 G C 1.294 176.099 174.900 -0.159 0.000 1.729 199 G CA 0.515 45.522 45.100 -0.155 0.000 0.767 199 G HN 0.675 nan 8.290 nan 0.000 0.804 200 W N 1.408 122.629 121.300 -0.132 0.000 2.425 200 W HA 0.189 4.809 4.660 -0.067 0.000 0.277 200 W C 1.929 178.355 176.519 -0.156 0.000 1.231 200 W CA 1.363 58.581 57.345 -0.212 0.000 1.248 200 W CB -1.031 28.049 29.460 -0.634 0.000 1.117 200 W HN 0.348 nan 8.180 nan 0.000 0.568 201 A N 1.911 124.036 122.820 -1.158 0.000 1.908 201 A HA -0.169 4.075 4.320 -0.126 0.000 0.218 201 A C 2.200 179.657 177.584 -0.213 0.000 1.181 201 A CA 2.090 53.579 52.037 -0.912 0.000 0.627 201 A CB -0.839 17.581 19.000 -0.967 0.000 0.818 201 A HN 0.230 nan 8.150 nan 0.000 0.445 202 L N -0.434 120.701 121.223 -0.147 0.000 2.131 202 L HA -0.072 4.193 4.340 -0.126 0.000 0.206 202 L C 2.314 179.278 176.870 0.157 0.000 1.087 202 L CA 1.615 56.474 54.840 0.031 0.000 0.767 202 L CB -1.894 40.165 42.059 0.000 0.000 0.917 202 L HN 0.514 nan 8.230 nan 0.000 0.441 203 E N 0.228 120.514 120.200 0.144 0.000 2.086 203 E HA -0.273 4.002 4.350 -0.126 0.000 0.200 203 E C 1.786 178.628 176.600 0.402 0.000 1.012 203 E CA 1.576 58.127 56.400 0.252 0.000 0.812 203 E CB -0.082 29.759 29.700 0.235 0.000 0.743 203 E HN 0.634 nan 8.360 nan 0.000 0.453 204 Q N 0.055 120.069 119.800 0.357 0.000 2.319 204 Q HA 0.144 4.409 4.340 -0.126 0.000 0.202 204 Q C 2.107 178.286 176.000 0.298 0.000 0.896 204 Q CA -0.214 55.795 55.803 0.343 0.000 0.942 204 Q CB 0.291 29.184 28.738 0.258 0.000 1.083 204 Q HN 0.282 nan 8.270 nan 0.000 0.510 205 L N 1.852 123.305 121.223 0.383 0.000 2.051 205 L HA -0.223 4.041 4.340 -0.126 0.000 0.214 205 L C 2.430 179.592 176.870 0.486 0.000 1.076 205 L CA 1.776 56.882 54.840 0.444 0.000 0.758 205 L CB -0.431 41.859 42.059 0.385 0.000 0.890 205 L HN 0.606 nan 8.230 nan 0.000 0.433 206 W N -0.447 121.104 121.300 0.417 0.000 2.317 206 W HA -0.348 4.236 4.660 -0.127 0.000 0.318 206 W C 2.192 178.906 176.519 0.324 0.000 1.227 206 W CA 1.119 58.675 57.345 0.352 0.000 1.269 206 W CB -1.933 27.653 29.460 0.210 0.000 1.155 206 W HN 0.187 nan 8.180 nan 0.000 0.484 207 F N 1.569 120.741 119.950 -1.297 0.000 2.147 207 F HA -0.233 4.228 4.527 -0.109 0.000 0.301 207 F C 1.764 177.076 175.800 -0.813 0.000 1.084 207 F CA 2.071 59.179 58.000 -1.486 0.000 1.268 207 F CB -0.847 37.152 39.000 -1.668 0.000 1.009 207 F HN -0.244 nan 8.300 nan 0.000 0.486 208 F N -2.018 117.894 119.950 -0.064 0.000 2.731 208 F HA 0.063 4.509 4.527 -0.136 0.000 0.304 208 F C 1.045 176.739 175.800 -0.176 0.000 1.133 208 F CA -0.007 57.927 58.000 -0.110 0.000 1.380 208 F CB -0.904 38.079 39.000 -0.029 0.000 1.079 208 F HN 0.024 nan 8.300 nan 0.000 0.550 209 W N -2.007 119.290 121.300 -0.004 0.000 3.127 209 W HA 0.113 4.696 4.660 -0.128 0.000 0.248 209 W C 2.298 178.803 176.519 -0.025 0.000 1.058 209 W CA 0.641 58.010 57.345 0.041 0.000 1.783 209 W CB -0.575 28.947 29.460 0.103 0.000 1.030 209 W HN -0.254 nan 8.180 nan 0.000 0.653 210 V N 0.116 120.150 119.914 0.200 0.000 2.244 210 V HA -0.224 3.820 4.120 -0.126 0.000 0.244 210 V C 1.739 177.772 176.094 -0.103 0.000 1.042 210 V CA 2.392 64.740 62.300 0.080 0.000 1.006 210 V CB -0.953 30.952 31.823 0.138 0.000 0.641 210 V HN 0.000 nan 8.190 nan 0.000 0.446 211 V N 2.137 121.825 119.914 -0.376 0.000 2.231 211 V HA -0.177 3.868 4.120 -0.126 0.000 0.250 211 V C 0.390 176.343 176.094 -0.236 0.000 1.058 211 V CA 3.020 65.046 62.300 -0.458 0.000 1.022 211 V CB -2.210 29.028 31.823 -0.976 0.000 0.640 211 V HN 0.616 nan 8.190 nan 0.000 0.445 212 P HA -0.094 nan 4.420 nan 0.000 0.221 212 P C 1.787 179.072 177.300 -0.026 0.000 1.150 212 P CA 1.533 64.584 63.100 -0.083 0.000 0.800 212 P CB 0.014 31.672 31.700 -0.071 0.000 0.787 213 I N -0.851 119.720 120.570 0.002 0.000 2.406 213 I HA -0.132 3.963 4.170 -0.126 0.000 0.249 213 I C 2.552 178.700 176.117 0.051 0.000 1.122 213 I CA 0.792 62.127 61.300 0.057 0.000 1.431 213 I CB -0.501 37.572 38.000 0.122 0.000 1.087 213 I HN -0.203 nan 8.210 nan 0.000 0.424 214 V N 1.105 121.030 119.914 0.017 0.000 2.295 214 V HA -0.208 3.837 4.120 -0.126 0.000 0.246 214 V C 2.598 178.696 176.094 0.007 0.000 1.049 214 V CA 2.255 64.565 62.300 0.016 0.000 1.024 214 V CB -1.256 30.557 31.823 -0.016 0.000 0.648 214 V HN 0.550 nan 8.190 nan 0.000 0.447 215 G N 0.041 108.830 108.800 -0.019 0.000 2.459 215 G HA2 -0.213 3.672 3.960 -0.126 0.000 0.217 215 G HA3 -0.213 3.672 3.960 -0.126 0.000 0.217 215 G C 1.674 176.579 174.900 0.009 0.000 1.183 215 G CA 0.993 46.084 45.100 -0.013 0.000 0.776 215 G HN 0.593 nan 8.290 nan 0.000 0.552 216 G N 0.740 109.556 108.800 0.025 0.000 2.475 216 G HA2 -0.202 3.682 3.960 -0.126 0.000 0.220 216 G HA3 -0.202 3.682 3.960 -0.126 0.000 0.220 216 G C 1.765 176.687 174.900 0.036 0.000 1.125 216 G CA 0.895 46.018 45.100 0.037 0.000 0.755 216 G HN 0.467 nan 8.290 nan 0.000 0.565 217 I N 0.621 121.229 120.570 0.063 0.000 2.333 217 I HA -0.069 4.025 4.170 -0.126 0.000 0.246 217 I C 2.536 178.665 176.117 0.020 0.000 1.106 217 I CA 0.351 61.703 61.300 0.086 0.000 1.411 217 I CB -0.120 37.970 38.000 0.150 0.000 1.082 217 I HN 0.073 nan 8.210 nan 0.000 0.420 218 I N 1.049 121.626 120.570 0.010 0.000 2.163 218 I HA -0.209 3.885 4.170 -0.126 0.000 0.243 218 I C 2.761 178.854 176.117 -0.039 0.000 1.085 218 I CA 1.827 63.120 61.300 -0.012 0.000 1.347 218 I CB -2.096 35.899 38.000 -0.008 0.000 1.044 218 I HN 0.239 nan 8.210 nan 0.000 0.408 219 G N 1.141 109.915 108.800 -0.043 0.000 2.553 219 G HA2 -0.274 3.610 3.960 -0.126 0.000 0.218 219 G HA3 -0.274 3.610 3.960 -0.126 0.000 0.218 219 G C 1.750 176.550 174.900 -0.166 0.000 1.195 219 G CA 1.250 46.304 45.100 -0.076 0.000 0.779 219 G HN 0.487 nan 8.290 nan 0.000 0.577 220 G N 0.453 109.110 108.800 -0.238 0.000 2.446 220 G HA2 -0.173 3.711 3.960 -0.126 0.000 0.217 220 G HA3 -0.173 3.711 3.960 -0.126 0.000 0.217 220 G C 1.795 176.566 174.900 -0.215 0.000 1.168 220 G CA 0.726 45.566 45.100 -0.433 0.000 0.771 220 G HN 0.397 nan 8.290 nan 0.000 0.551 221 L N 0.458 121.609 121.223 -0.120 0.000 2.079 221 L HA -0.118 4.147 4.340 -0.126 0.000 0.210 221 L C 2.824 179.650 176.870 -0.072 0.000 1.081 221 L CA 0.813 55.601 54.840 -0.086 0.000 0.752 221 L CB -0.258 41.763 42.059 -0.062 0.000 0.896 221 L HN 0.177 nan 8.230 nan 0.000 0.433 222 I N -1.146 119.385 120.570 -0.066 0.000 2.142 222 I HA -0.360 3.734 4.170 -0.126 0.000 0.240 222 I C 2.408 178.497 176.117 -0.046 0.000 1.078 222 I CA 1.744 63.016 61.300 -0.046 0.000 1.343 222 I CB -1.476 36.510 38.000 -0.024 0.000 1.046 222 I HN 0.265 nan 8.210 nan 0.000 0.405 223 Y N 1.479 121.684 120.300 -0.159 0.000 2.242 223 Y HA -0.171 4.303 4.550 -0.126 0.000 0.291 223 Y C 2.909 178.768 175.900 -0.068 0.000 1.137 223 Y CA 1.503 59.531 58.100 -0.119 0.000 1.181 223 Y CB -0.106 38.244 38.460 -0.183 0.000 0.989 223 Y HN -0.015 nan 8.280 nan 0.000 0.527 224 R N -0.400 120.104 120.500 0.006 0.000 2.073 224 R HA -0.129 4.135 4.340 -0.126 0.000 0.234 224 R C 1.977 178.233 176.300 -0.074 0.000 1.134 224 R CA 2.110 58.205 56.100 -0.009 0.000 0.952 224 R CB -0.805 29.480 30.300 -0.026 0.000 0.850 224 R HN 0.296 nan 8.270 nan 0.000 0.433 225 T N 1.124 115.628 114.554 -0.083 0.000 2.809 225 T HA 0.016 4.291 4.350 -0.126 0.000 0.260 225 T C 1.701 176.337 174.700 -0.106 0.000 1.039 225 T CA 1.038 63.088 62.100 -0.083 0.000 1.141 225 T CB 0.032 68.861 68.868 -0.065 0.000 0.869 225 T HN 0.183 nan 8.240 nan 0.000 0.437 226 L N 0.254 121.397 121.223 -0.133 0.000 2.616 226 L HA 0.405 4.670 4.340 -0.126 0.000 0.229 226 L C 0.391 177.116 176.870 -0.242 0.000 1.110 226 L CA -0.199 54.554 54.840 -0.144 0.000 0.884 226 L CB -0.372 41.626 42.059 -0.102 0.000 1.115 226 L HN 0.172 nan 8.230 nan 0.000 0.481 227 L N 0.000 120.967 121.223 -0.426 0.000 2.949 227 L HA 0.000 4.264 4.340 -0.126 0.000 0.249 227 L CA 0.000 54.327 54.840 -0.855 0.000 0.813 227 L CB 0.000 41.773 42.059 -0.477 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502