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 2ztm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRS PLVEKQISAX DATA SEQUENCE XXXXXXXXXX XXRELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 0.736 121.943 121.223 -0.026 0.000 3.289 2 L HA 0.353 4.680 4.340 -0.021 0.000 0.291 2 L C -0.442 176.399 176.870 -0.049 0.000 1.279 2 L CA -0.238 54.577 54.840 -0.041 0.000 1.025 2 L CB 0.274 42.319 42.059 -0.023 0.000 1.413 2 L HN 0.456 nan 8.230 nan 0.000 0.593 3 K N 0.914 121.287 120.400 -0.044 0.000 2.489 3 K HA 0.250 4.557 4.320 -0.021 0.000 0.278 3 K C 1.231 177.796 176.600 -0.058 0.000 1.000 3 K CA 0.869 57.132 56.287 -0.039 0.000 1.012 3 K CB 0.518 33.000 32.500 -0.030 0.000 0.903 3 K HN 0.335 nan 8.250 nan 0.000 0.485 4 G N 2.237 111.008 108.800 -0.048 0.000 2.176 4 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.253 4 G HA3 -0.281 3.666 3.960 -0.021 0.000 0.253 4 G C -0.184 174.675 174.900 -0.069 0.000 0.979 4 G CA 0.008 45.074 45.100 -0.058 0.000 0.641 4 G HN 0.529 nan 8.290 nan 0.000 0.530 5 K N -0.018 120.341 120.400 -0.068 0.000 2.156 5 K HA 0.679 4.986 4.320 -0.021 0.000 0.254 5 K C -0.306 176.280 176.600 -0.022 0.000 0.950 5 K CA -0.796 55.456 56.287 -0.059 0.000 0.849 5 K CB 2.740 35.195 32.500 -0.074 0.000 1.100 5 K HN 0.024 nan 8.250 nan 0.000 0.434 6 V N 1.632 121.542 119.914 -0.006 0.000 2.459 6 V HA 0.565 4.672 4.120 -0.021 0.000 0.295 6 V C -0.604 175.497 176.094 0.013 0.000 1.029 6 V CA -0.802 61.496 62.300 -0.002 0.000 0.874 6 V CB 1.418 33.233 31.823 -0.013 0.000 0.985 6 V HN 0.896 nan 8.190 nan 0.000 0.438 7 A N 4.581 127.407 122.820 0.009 0.000 2.343 7 A HA 0.813 5.120 4.320 -0.021 0.000 0.308 7 A C -0.882 176.706 177.584 0.006 0.000 1.092 7 A CA -0.515 51.530 52.037 0.014 0.000 0.751 7 A CB 1.535 20.544 19.000 0.016 0.000 1.203 7 A HN 0.622 nan 8.150 nan 0.000 0.452 8 V N 2.988 122.904 119.914 0.002 0.000 2.407 8 V HA 0.429 4.536 4.120 -0.021 0.000 0.278 8 V C -0.319 175.774 176.094 -0.002 0.000 1.037 8 V CA -0.344 61.953 62.300 -0.004 0.000 0.900 8 V CB 1.405 33.219 31.823 -0.016 0.000 0.983 8 V HN 0.611 nan 8.190 nan 0.000 0.459 9 V N 4.357 124.271 119.914 0.001 0.000 2.349 9 V HA 0.322 4.429 4.120 -0.021 0.000 0.284 9 V C 0.481 176.571 176.094 -0.007 0.000 1.014 9 V CA -0.596 61.704 62.300 -0.000 0.000 0.826 9 V CB 1.720 33.548 31.823 0.007 0.000 1.009 9 V HN 1.015 nan 8.190 nan 0.000 0.431 10 T N 1.054 115.596 114.554 -0.020 0.000 2.926 10 T HA 0.449 4.786 4.350 -0.021 0.000 0.307 10 T C 1.154 175.828 174.700 -0.044 0.000 1.059 10 T CA 0.526 62.602 62.100 -0.039 0.000 1.122 10 T CB 1.187 70.026 68.868 -0.049 0.000 0.972 10 T HN 1.988 nan 8.240 nan 0.000 0.545 11 G N 1.948 110.702 108.800 -0.076 0.000 2.366 11 G HA2 -0.246 3.702 3.960 -0.021 0.000 0.299 11 G HA3 -0.246 3.702 3.960 -0.021 0.000 0.299 11 G C 0.462 175.341 174.900 -0.036 0.000 1.020 11 G CA 0.347 45.395 45.100 -0.087 0.000 1.026 11 G HN 1.723 nan 8.290 nan 0.000 0.512 12 S N -1.457 114.236 115.700 -0.011 0.000 2.574 12 S HA 0.280 4.737 4.470 -0.021 0.000 0.242 12 S C 1.688 176.294 174.600 0.010 0.000 0.982 12 S CA 0.803 59.007 58.200 0.007 0.000 0.977 12 S CB 0.479 63.690 63.200 0.018 0.000 0.814 12 S HN 1.103 nan 8.310 nan 0.000 0.464 13 T N -0.754 113.800 114.554 0.000 0.000 3.129 13 T HA 0.309 4.646 4.350 -0.021 0.000 0.251 13 T C 0.704 175.394 174.700 -0.017 0.000 1.117 13 T CA 0.454 62.543 62.100 -0.019 0.000 1.034 13 T CB -0.416 68.436 68.868 -0.026 0.000 0.968 13 T HN 0.693 nan 8.240 nan 0.000 0.526 14 S N -1.727 113.969 115.700 -0.005 0.000 2.636 14 S HA 0.620 5.077 4.470 -0.021 0.000 0.266 14 S C 0.557 175.163 174.600 0.009 0.000 1.147 14 S CA -0.312 57.888 58.200 0.001 0.000 0.815 14 S CB 0.928 64.131 63.200 0.005 0.000 1.119 14 S HN 1.326 nan 8.310 nan 0.000 0.470 15 G N 1.282 110.090 108.800 0.012 0.000 2.614 15 G HA2 -0.292 3.655 3.960 -0.021 0.000 0.303 15 G HA3 -0.292 3.655 3.960 -0.021 0.000 0.303 15 G C 0.787 175.703 174.900 0.026 0.000 1.270 15 G CA 0.551 45.663 45.100 0.020 0.000 0.988 15 G HN 1.356 nan 8.290 nan 0.000 0.551 16 I N 1.577 122.169 120.570 0.037 0.000 2.163 16 I HA -0.120 4.037 4.170 -0.021 0.000 0.243 16 I C 3.166 179.299 176.117 0.027 0.000 1.085 16 I CA 1.994 63.317 61.300 0.039 0.000 1.347 16 I CB -0.882 37.149 38.000 0.052 0.000 1.044 16 I HN 0.659 nan 8.210 nan 0.000 0.408 17 G N 1.122 109.935 108.800 0.020 0.000 2.469 17 G HA2 -0.293 3.654 3.960 -0.021 0.000 0.219 17 G HA3 -0.293 3.654 3.960 -0.021 0.000 0.219 17 G C 1.651 176.558 174.900 0.013 0.000 1.150 17 G CA 0.871 45.978 45.100 0.012 0.000 0.763 17 G HN 0.285 nan 8.290 nan 0.000 0.561 18 L N 1.548 122.779 121.223 0.014 0.000 2.093 18 L HA 0.195 4.522 4.340 -0.021 0.000 0.208 18 L C 2.741 179.622 176.870 0.018 0.000 1.085 18 L CA 2.222 57.070 54.840 0.015 0.000 0.755 18 L CB -0.936 41.130 42.059 0.011 0.000 0.904 18 L HN 0.151 nan 8.230 nan 0.000 0.435 19 G N -0.368 108.444 108.800 0.020 0.000 2.408 19 G HA2 -0.210 3.737 3.960 -0.021 0.000 0.217 19 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.217 19 G C 1.624 176.534 174.900 0.017 0.000 1.150 19 G CA 1.078 46.191 45.100 0.022 0.000 0.776 19 G HN 0.469 nan 8.290 nan 0.000 0.542 20 I N 1.135 121.715 120.570 0.016 0.000 2.286 20 I HA -0.087 4.070 4.170 -0.021 0.000 0.245 20 I C 3.261 179.379 176.117 0.002 0.000 1.104 20 I CA 0.842 62.150 61.300 0.012 0.000 1.397 20 I CB -0.158 37.851 38.000 0.015 0.000 1.072 20 I HN 0.230 nan 8.210 nan 0.000 0.417 21 A N 0.379 123.202 122.820 0.005 0.000 1.933 21 A HA -0.202 4.106 4.320 -0.021 0.000 0.218 21 A C 2.363 179.938 177.584 -0.016 0.000 1.175 21 A CA 2.428 54.466 52.037 0.001 0.000 0.628 21 A CB -1.054 17.955 19.000 0.015 0.000 0.814 21 A HN 0.381 nan 8.150 nan 0.000 0.444 22 T N 0.179 114.728 114.554 -0.009 0.000 2.777 22 T HA 0.017 4.354 4.350 -0.021 0.000 0.266 22 T C 2.207 176.841 174.700 -0.112 0.000 1.040 22 T CA 1.490 63.576 62.100 -0.024 0.000 1.141 22 T CB -0.389 68.498 68.868 0.032 0.000 0.868 22 T HN 0.589 nan 8.240 nan 0.000 0.444 23 A N 1.064 123.846 122.820 -0.062 0.000 1.930 23 A HA 0.091 4.399 4.320 -0.021 0.000 0.217 23 A C 2.265 179.793 177.584 -0.093 0.000 1.175 23 A CA 0.996 52.992 52.037 -0.069 0.000 0.627 23 A CB -0.706 18.284 19.000 -0.016 0.000 0.815 23 A HN 0.469 nan 8.150 nan 0.000 0.443 24 L N -0.951 120.230 121.223 -0.071 0.000 2.109 24 L HA -0.124 4.204 4.340 -0.021 0.000 0.207 24 L C 3.065 179.873 176.870 -0.103 0.000 1.086 24 L CA 0.879 55.684 54.840 -0.059 0.000 0.760 24 L CB -0.548 41.496 42.059 -0.025 0.000 0.910 24 L HN 0.422 nan 8.230 nan 0.000 0.437 25 A N 0.345 123.071 122.820 -0.157 0.000 1.902 25 A HA -0.157 4.150 4.320 -0.021 0.000 0.217 25 A C 2.496 179.843 177.584 -0.396 0.000 1.181 25 A CA 1.637 53.549 52.037 -0.209 0.000 0.623 25 A CB -0.686 18.210 19.000 -0.173 0.000 0.818 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 A N -1.411 121.025 122.820 -0.640 0.000 2.125 26 A HA -0.115 4.192 4.320 -0.021 0.000 0.219 26 A C 1.852 179.343 177.584 -0.155 0.000 1.156 26 A CA 1.429 53.156 52.037 -0.517 0.000 0.671 26 A CB -0.260 18.532 19.000 -0.347 0.000 0.794 26 A HN 0.478 nan 8.150 nan 0.000 0.459 27 Q N -1.546 118.183 119.800 -0.118 0.000 2.360 27 Q HA 0.204 4.531 4.340 -0.021 0.000 0.202 27 Q C 1.083 177.062 176.000 -0.034 0.000 0.915 27 Q CA 0.723 56.497 55.803 -0.048 0.000 0.943 27 Q CB 0.323 29.042 28.738 -0.031 0.000 1.064 27 Q HN 0.965 nan 8.270 nan 0.000 0.511 28 G N 0.402 109.179 108.800 -0.039 0.000 2.141 28 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.231 28 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.231 28 G C 0.199 175.089 174.900 -0.016 0.000 0.984 28 G CA 0.086 45.178 45.100 -0.013 0.000 0.660 28 G HN 0.531 nan 8.290 nan 0.000 0.525 29 A N -0.004 122.801 122.820 -0.025 0.000 2.304 29 A HA 0.649 4.956 4.320 -0.021 0.000 0.301 29 A C 0.124 177.704 177.584 -0.008 0.000 1.132 29 A CA -0.325 51.701 52.037 -0.018 0.000 0.819 29 A CB 0.656 19.646 19.000 -0.016 0.000 1.094 29 A HN 0.192 nan 8.150 nan 0.000 0.492 30 D N 0.885 121.283 120.400 -0.004 0.000 2.372 30 D HA 0.366 4.993 4.640 -0.021 0.000 0.243 30 D C -0.126 176.177 176.300 0.006 0.000 1.121 30 D CA 0.518 54.522 54.000 0.005 0.000 0.898 30 D CB 0.921 41.721 40.800 0.001 0.000 1.202 30 D HN 0.214 nan 8.370 nan 0.000 0.428 31 I N 1.327 121.906 120.570 0.016 0.000 2.569 31 I HA 0.237 4.394 4.170 -0.021 0.000 0.296 31 I C -0.168 175.964 176.117 0.026 0.000 1.028 31 I CA -0.859 60.452 61.300 0.019 0.000 1.082 31 I CB 1.869 39.885 38.000 0.026 0.000 1.264 31 I HN -0.018 nan 8.210 nan 0.000 0.429 32 V N 6.530 126.456 119.914 0.021 0.000 2.326 32 V HA 0.390 4.497 4.120 -0.021 0.000 0.281 32 V C 0.320 176.439 176.094 0.041 0.000 1.015 32 V CA -0.491 61.823 62.300 0.023 0.000 0.823 32 V CB 1.530 33.350 31.823 -0.005 0.000 1.009 32 V HN 0.456 nan 8.190 nan 0.000 0.436 33 L N 4.575 125.853 121.223 0.092 0.000 2.439 33 L HA 0.589 4.917 4.340 -0.021 0.000 0.261 33 L C 0.344 177.313 176.870 0.166 0.000 1.153 33 L CA -0.070 54.851 54.840 0.135 0.000 0.808 33 L CB 0.927 43.097 42.059 0.184 0.000 1.126 33 L HN 0.694 nan 8.230 nan 0.000 0.460 34 N N 0.036 118.825 118.700 0.149 0.000 2.598 34 N HA 0.617 5.344 4.740 -0.021 0.000 0.263 34 N C -0.921 174.635 175.510 0.078 0.000 1.254 34 N CA 0.338 53.443 53.050 0.092 0.000 0.863 34 N CB 2.668 41.139 38.487 -0.027 0.000 1.586 34 N HN 0.782 nan 8.380 nan 0.000 0.491 35 G N 0.577 109.398 108.800 0.035 0.000 2.346 35 G HA2 0.183 4.130 3.960 -0.021 0.000 0.294 35 G HA3 0.183 4.130 3.960 -0.021 0.000 0.294 35 G C -1.953 172.953 174.900 0.011 0.000 1.294 35 G CA -0.789 44.196 45.100 -0.191 0.000 0.962 35 G HN 0.346 nan 8.290 nan 0.000 0.508 36 F N 0.261 120.283 119.950 0.120 0.000 2.585 36 F HA 0.969 5.483 4.527 -0.022 0.000 0.350 36 F C 1.108 176.937 175.800 0.048 0.000 1.074 36 F CA -0.232 57.828 58.000 0.100 0.000 1.032 36 F CB 1.346 40.384 39.000 0.064 0.000 1.330 36 F HN 1.810 nan 8.300 nan 0.000 0.495 37 G N 0.092 109.046 108.800 0.257 0.000 2.346 37 G HA2 0.134 4.081 3.960 -0.021 0.000 0.294 37 G HA3 0.134 4.081 3.960 -0.021 0.000 0.294 37 G C -1.972 172.962 174.900 0.057 0.000 1.294 37 G CA -1.167 43.998 45.100 0.110 0.000 0.962 37 G HN 0.735 nan 8.290 nan 0.000 0.508 38 D N 0.398 120.808 120.400 0.016 0.000 2.383 38 D HA 0.570 5.198 4.640 -0.021 0.000 0.252 38 D C 1.533 177.819 176.300 -0.022 0.000 1.166 38 D CA 1.044 55.044 54.000 0.001 0.000 0.879 38 D CB 1.323 42.119 40.800 -0.007 0.000 1.164 38 D HN 0.934 nan 8.370 nan 0.000 0.462 39 A N 4.070 126.888 122.820 -0.003 0.000 1.903 39 A HA -0.190 4.117 4.320 -0.021 0.000 0.219 39 A C 2.127 179.690 177.584 -0.035 0.000 1.191 39 A CA 2.189 54.222 52.037 -0.007 0.000 0.638 39 A CB -1.057 17.958 19.000 0.025 0.000 0.823 39 A HN 0.709 nan 8.150 nan 0.000 0.451 40 A N -0.855 121.951 122.820 -0.024 0.000 1.968 40 A HA -0.082 4.225 4.320 -0.021 0.000 0.217 40 A C 1.922 179.480 177.584 -0.043 0.000 1.169 40 A CA 1.476 53.496 52.037 -0.027 0.000 0.638 40 A CB -0.423 18.568 19.000 -0.015 0.000 0.812 40 A HN 0.645 nan 8.150 nan 0.000 0.446 41 E N -0.219 119.952 120.200 -0.048 0.000 2.072 41 E HA -0.118 4.219 4.350 -0.021 0.000 0.191 41 E C 1.834 178.381 176.600 -0.089 0.000 0.985 41 E CA 1.146 57.513 56.400 -0.054 0.000 0.801 41 E CB -0.231 29.444 29.700 -0.041 0.000 0.750 41 E HN 0.686 nan 8.360 nan 0.000 0.452 42 I N 0.914 121.398 120.570 -0.145 0.000 2.252 42 I HA -0.228 3.929 4.170 -0.021 0.000 0.245 42 I C 2.534 178.521 176.117 -0.217 0.000 1.102 42 I CA 0.971 62.114 61.300 -0.262 0.000 1.385 42 I CB -0.141 37.541 38.000 -0.530 0.000 1.064 42 I HN 0.068 nan 8.210 nan 0.000 0.414 43 E N 1.754 121.866 120.200 -0.146 0.000 2.110 43 E HA -0.259 4.078 4.350 -0.021 0.000 0.193 43 E C 2.056 178.626 176.600 -0.050 0.000 0.988 43 E CA 1.545 57.900 56.400 -0.074 0.000 0.804 43 E CB -0.139 29.541 29.700 -0.033 0.000 0.745 43 E HN 0.265 nan 8.360 nan 0.000 0.458 44 K N -0.355 120.015 120.400 -0.050 0.000 2.026 44 K HA -0.118 4.189 4.320 -0.021 0.000 0.208 44 K C 2.013 178.593 176.600 -0.033 0.000 1.048 44 K CA 1.580 57.846 56.287 -0.034 0.000 0.929 44 K CB -0.165 32.316 32.500 -0.032 0.000 0.713 44 K HN 0.077 nan 8.250 nan 0.000 0.439 45 V N 1.482 121.368 119.914 -0.046 0.000 2.295 45 V HA -0.252 3.855 4.120 -0.021 0.000 0.246 45 V C 2.609 178.692 176.094 -0.019 0.000 1.049 45 V CA 2.067 64.347 62.300 -0.034 0.000 1.024 45 V CB -0.593 31.200 31.823 -0.050 0.000 0.648 45 V HN 0.415 nan 8.190 nan 0.000 0.447 46 R N 0.130 120.610 120.500 -0.032 0.000 2.070 46 R HA -0.177 4.150 4.340 -0.021 0.000 0.233 46 R C 2.317 178.625 176.300 0.014 0.000 1.137 46 R CA 1.878 57.980 56.100 0.002 0.000 0.945 46 R CB -0.522 29.782 30.300 0.008 0.000 0.845 46 R HN 0.479 nan 8.270 nan 0.000 0.430 47 A N 0.093 122.914 122.820 0.002 0.000 1.933 47 A HA -0.063 4.244 4.320 -0.021 0.000 0.218 47 A C 2.310 179.892 177.584 -0.003 0.000 1.175 47 A CA 1.699 53.738 52.037 0.004 0.000 0.628 47 A CB -1.005 17.994 19.000 -0.002 0.000 0.814 47 A HN 0.607 nan 8.150 nan 0.000 0.444 48 G N -0.169 108.625 108.800 -0.009 0.000 2.404 48 G HA2 -0.140 3.808 3.960 -0.021 0.000 0.215 48 G HA3 -0.140 3.808 3.960 -0.021 0.000 0.215 48 G C 1.553 176.440 174.900 -0.021 0.000 1.174 48 G CA 0.958 46.046 45.100 -0.020 0.000 0.780 48 G HN 0.418 nan 8.290 nan 0.000 0.537 49 L N 0.668 121.904 121.223 0.022 0.000 2.046 49 L HA -0.093 4.235 4.340 -0.021 0.000 0.208 49 L C 3.435 180.357 176.870 0.085 0.000 1.077 49 L CA 1.095 55.990 54.840 0.092 0.000 0.747 49 L CB -0.452 41.684 42.059 0.129 0.000 0.896 49 L HN 0.325 nan 8.230 nan 0.000 0.432 50 A N -0.035 122.817 122.820 0.052 0.000 1.902 50 A HA -0.168 4.139 4.320 -0.021 0.000 0.217 50 A C 2.506 180.099 177.584 0.016 0.000 1.181 50 A CA 1.818 53.882 52.037 0.045 0.000 0.623 50 A CB -0.659 18.361 19.000 0.033 0.000 0.818 50 A HN 0.416 nan 8.150 nan 0.000 0.443 51 A N -0.886 121.927 122.820 -0.013 0.000 1.897 51 A HA -0.172 4.135 4.320 -0.021 0.000 0.215 51 A C 2.222 179.763 177.584 -0.073 0.000 1.181 51 A CA 1.714 53.732 52.037 -0.032 0.000 0.620 51 A CB -0.578 18.402 19.000 -0.033 0.000 0.821 51 A HN 0.659 nan 8.150 nan 0.000 0.443 52 Q N -1.340 118.374 119.800 -0.144 0.000 2.119 52 Q HA -0.198 4.129 4.340 -0.021 0.000 0.201 52 Q C 1.252 177.017 176.000 -0.392 0.000 0.972 52 Q CA 1.531 57.153 55.803 -0.300 0.000 0.847 52 Q CB -0.117 28.352 28.738 -0.449 0.000 0.903 52 Q HN 0.793 nan 8.270 nan 0.000 0.433 53 H N -1.761 117.311 119.070 0.004 0.000 2.586 53 H HA 0.229 4.772 4.556 -0.022 0.000 0.273 53 H C 0.799 176.129 175.328 0.003 0.000 0.997 53 H CA 0.677 56.727 56.048 0.004 0.000 1.177 53 H CB 1.080 30.845 29.762 0.006 0.000 1.471 53 H HN 0.474 nan 8.280 nan 0.000 0.538 54 G N 1.774 110.615 108.800 0.069 0.000 2.221 54 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.265 54 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.265 54 G C 0.409 175.339 174.900 0.051 0.000 1.041 54 G CA 0.660 45.788 45.100 0.046 0.000 0.807 54 G HN 0.458 nan 8.290 nan 0.000 0.502 55 V N -4.058 115.895 119.914 0.065 0.000 3.126 55 V HA 0.890 4.997 4.120 -0.021 0.000 0.314 55 V C 0.275 176.393 176.094 0.039 0.000 1.138 55 V CA -1.285 61.043 62.300 0.048 0.000 1.034 55 V CB 1.903 33.756 31.823 0.051 0.000 1.075 55 V HN 0.471 nan 8.190 nan 0.000 0.442 56 K N 0.982 121.398 120.400 0.027 0.000 2.205 56 K HA 0.700 5.007 4.320 -0.021 0.000 0.279 56 K C -1.364 175.254 176.600 0.031 0.000 1.027 56 K CA -0.418 55.884 56.287 0.025 0.000 0.932 56 K CB 1.478 33.987 32.500 0.015 0.000 1.032 56 K HN 0.706 nan 8.250 nan 0.000 0.466 57 V N 5.747 125.683 119.914 0.038 0.000 2.524 57 V HA 0.332 4.440 4.120 -0.021 0.000 0.297 57 V C -0.982 175.146 176.094 0.058 0.000 1.035 57 V CA -0.986 61.343 62.300 0.048 0.000 0.867 57 V CB 1.260 33.117 31.823 0.057 0.000 1.004 57 V HN 0.725 nan 8.190 nan 0.000 0.426 58 L N 4.735 125.994 121.223 0.059 0.000 2.334 58 L HA 0.737 5.064 4.340 -0.021 0.000 0.272 58 L C -1.229 175.717 176.870 0.127 0.000 1.020 58 L CA -0.431 54.451 54.840 0.069 0.000 0.812 58 L CB 1.820 43.893 42.059 0.024 0.000 1.264 58 L HN 0.673 nan 8.230 nan 0.000 0.439 59 Y N 3.504 123.807 120.300 0.005 0.000 2.350 59 Y HA 0.533 5.070 4.550 -0.021 0.000 0.338 59 Y C -1.475 174.432 175.900 0.010 0.000 0.961 59 Y CA -1.104 57.001 58.100 0.008 0.000 1.100 59 Y CB 1.254 39.723 38.460 0.014 0.000 1.179 59 Y HN 0.664 nan 8.280 nan 0.000 0.454 60 D N 3.853 123.849 120.400 -0.673 0.000 2.505 60 D HA 0.280 4.907 4.640 -0.021 0.000 0.250 60 D C 0.408 176.296 176.300 -0.688 0.000 1.164 60 D CA -0.291 53.340 54.000 -0.614 0.000 0.870 60 D CB 1.523 42.171 40.800 -0.253 0.000 1.160 60 D HN 0.940 nan 8.370 nan 0.000 0.549 61 G N 2.430 110.792 108.800 -0.730 0.000 3.279 61 G HA2 0.307 4.254 3.960 -0.021 0.000 0.230 61 G HA3 0.307 4.254 3.960 -0.021 0.000 0.230 61 G C 0.759 175.691 174.900 0.055 0.000 1.230 61 G CA 0.158 45.148 45.100 -0.184 0.000 0.891 61 G HN 0.637 nan 8.290 nan 0.000 0.518 62 A N 0.447 123.242 122.820 -0.043 0.000 2.587 62 A HA 0.211 4.518 4.320 -0.021 0.000 0.235 62 A C 0.320 177.971 177.584 0.111 0.000 1.044 62 A CA 0.038 52.087 52.037 0.019 0.000 0.754 62 A CB 0.324 19.301 19.000 -0.039 0.000 0.968 62 A HN 0.250 nan 8.150 nan 0.000 0.509 63 D N 2.379 122.881 120.400 0.169 0.000 2.339 63 D HA 0.242 4.870 4.640 -0.021 0.000 0.241 63 D C 0.780 177.140 176.300 0.100 0.000 1.183 63 D CA -0.113 54.044 54.000 0.260 0.000 0.859 63 D CB 0.583 41.525 40.800 0.236 0.000 1.067 63 D HN 0.470 nan 8.370 nan 0.000 0.484 64 L N 2.950 124.201 121.223 0.047 0.000 2.610 64 L HA -0.076 4.251 4.340 -0.021 0.000 0.232 64 L C 2.186 179.074 176.870 0.029 0.000 1.149 64 L CA 0.228 55.072 54.840 0.006 0.000 0.872 64 L CB -0.294 41.744 42.059 -0.036 0.000 0.992 64 L HN 0.348 nan 8.230 nan 0.000 0.447 65 S N -1.517 114.220 115.700 0.062 0.000 2.522 65 S HA 0.011 4.468 4.470 -0.021 0.000 0.227 65 S C 0.824 175.448 174.600 0.040 0.000 0.986 65 S CA 0.200 58.435 58.200 0.058 0.000 0.929 65 S CB -0.047 63.198 63.200 0.075 0.000 0.769 65 S HN 0.146 nan 8.310 nan 0.000 0.529 66 K N 1.451 121.859 120.400 0.013 0.000 2.265 66 K HA 0.419 4.727 4.320 -0.021 0.000 0.267 66 K C 1.265 177.789 176.600 -0.127 0.000 0.994 66 K CA 0.002 56.270 56.287 -0.033 0.000 0.860 66 K CB 1.206 33.690 32.500 -0.027 0.000 1.099 66 K HN 0.179 nan 8.250 nan 0.000 0.448 67 G N 2.536 111.182 108.800 -0.256 0.000 2.469 67 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.220 67 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.220 67 G C 1.059 175.608 174.900 -0.586 0.000 1.136 67 G CA 0.700 45.305 45.100 -0.826 0.000 0.759 67 G HN 0.499 nan 8.290 nan 0.000 0.562 68 E N 0.514 120.534 120.200 -0.299 0.000 2.158 68 E HA 0.102 4.439 4.350 -0.021 0.000 0.191 68 E C 2.868 179.392 176.600 -0.126 0.000 0.982 68 E CA 0.784 57.075 56.400 -0.183 0.000 0.823 68 E CB -0.333 29.301 29.700 -0.110 0.000 0.766 68 E HN 0.364 nan 8.360 nan 0.000 0.468 69 A N 0.954 123.711 122.820 -0.105 0.000 1.898 69 A HA -0.119 4.188 4.320 -0.021 0.000 0.216 69 A C 2.569 180.111 177.584 -0.070 0.000 1.181 69 A CA 1.279 53.277 52.037 -0.066 0.000 0.620 69 A CB -0.663 18.316 19.000 -0.034 0.000 0.819 69 A HN 0.120 nan 8.150 nan 0.000 0.442 70 V N 0.177 120.038 119.914 -0.088 0.000 2.287 70 V HA -0.308 3.799 4.120 -0.021 0.000 0.248 70 V C 2.627 178.680 176.094 -0.068 0.000 1.053 70 V CA 2.414 64.673 62.300 -0.068 0.000 1.027 70 V CB -0.844 30.950 31.823 -0.048 0.000 0.646 70 V HN 0.544 nan 8.190 nan 0.000 0.447 71 R N 0.077 120.521 120.500 -0.094 0.000 2.148 71 R HA -0.050 4.277 4.340 -0.021 0.000 0.227 71 R C 2.394 178.665 176.300 -0.050 0.000 1.103 71 R CA 1.158 57.216 56.100 -0.070 0.000 0.983 71 R CB -0.640 29.607 30.300 -0.088 0.000 0.874 71 R HN 0.602 nan 8.270 nan 0.000 0.451 72 G N 1.195 109.961 108.800 -0.058 0.000 2.403 72 G HA2 -0.219 3.728 3.960 -0.021 0.000 0.216 72 G HA3 -0.219 3.728 3.960 -0.021 0.000 0.216 72 G C 1.335 176.206 174.900 -0.048 0.000 1.154 72 G CA 0.150 45.223 45.100 -0.046 0.000 0.784 72 G HN 0.181 nan 8.290 nan 0.000 0.538 73 L N 0.993 122.184 121.223 -0.054 0.000 2.012 73 L HA -0.049 4.278 4.340 -0.021 0.000 0.210 73 L C 2.822 179.659 176.870 -0.056 0.000 1.073 73 L CA 1.642 56.447 54.840 -0.059 0.000 0.748 73 L CB -0.584 41.440 42.059 -0.059 0.000 0.891 73 L HN 0.067 nan 8.230 nan 0.000 0.431 74 V N 0.107 119.992 119.914 -0.047 0.000 2.343 74 V HA -0.267 3.840 4.120 -0.021 0.000 0.247 74 V C 2.271 178.322 176.094 -0.071 0.000 1.051 74 V CA 2.051 64.321 62.300 -0.049 0.000 1.036 74 V CB -0.854 30.956 31.823 -0.022 0.000 0.654 74 V HN 0.501 nan 8.190 nan 0.000 0.451 75 D N -0.001 120.374 120.400 -0.042 0.000 2.144 75 D HA -0.154 4.473 4.640 -0.021 0.000 0.200 75 D C 2.029 178.295 176.300 -0.058 0.000 0.978 75 D CA 1.367 55.346 54.000 -0.036 0.000 0.833 75 D CB -0.341 40.465 40.800 0.010 0.000 0.961 75 D HN 0.423 nan 8.370 nan 0.000 0.470 76 N N 1.228 119.896 118.700 -0.053 0.000 2.166 76 N HA -0.132 4.595 4.740 -0.021 0.000 0.186 76 N C 1.672 177.145 175.510 -0.063 0.000 1.019 76 N CA 1.637 54.655 53.050 -0.053 0.000 0.856 76 N CB -0.150 38.303 38.487 -0.055 0.000 0.993 76 N HN 0.056 nan 8.380 nan 0.000 0.426 77 A N 0.035 122.811 122.820 -0.073 0.000 1.883 77 A HA -0.089 4.218 4.320 -0.021 0.000 0.217 77 A C 2.407 179.934 177.584 -0.095 0.000 1.186 77 A CA 1.828 53.821 52.037 -0.074 0.000 0.624 77 A CB -0.970 17.986 19.000 -0.073 0.000 0.822 77 A HN 0.169 nan 8.150 nan 0.000 0.444 78 V N 0.005 119.827 119.914 -0.152 0.000 2.515 78 V HA -0.221 3.886 4.120 -0.021 0.000 0.250 78 V C 2.610 178.640 176.094 -0.107 0.000 1.058 78 V CA 2.164 64.346 62.300 -0.197 0.000 1.064 78 V CB -0.866 30.693 31.823 -0.441 0.000 0.675 78 V HN 0.659 nan 8.190 nan 0.000 0.461 79 R N -0.208 120.246 120.500 -0.076 0.000 2.075 79 R HA -0.140 4.187 4.340 -0.021 0.000 0.232 79 R C 2.369 178.649 176.300 -0.033 0.000 1.126 79 R CA 1.414 57.490 56.100 -0.040 0.000 0.963 79 R CB -0.040 30.241 30.300 -0.030 0.000 0.858 79 R HN 0.521 nan 8.270 nan 0.000 0.435 80 Q N -0.538 119.240 119.800 -0.037 0.000 2.123 80 Q HA -0.016 4.311 4.340 -0.021 0.000 0.196 80 Q C 1.871 177.857 176.000 -0.024 0.000 0.958 80 Q CA 0.874 56.661 55.803 -0.026 0.000 0.841 80 Q CB 0.167 28.890 28.738 -0.026 0.000 0.915 80 Q HN 0.371 nan 8.270 nan 0.000 0.455 81 M N -1.212 118.369 119.600 -0.033 0.000 2.509 81 M HA 0.230 4.697 4.480 -0.021 0.000 0.250 81 M C 1.143 177.425 176.300 -0.031 0.000 1.132 81 M CA 0.986 56.269 55.300 -0.028 0.000 1.080 81 M CB -0.073 32.510 32.600 -0.029 0.000 1.408 81 M HN 0.394 nan 8.290 nan 0.000 0.484 82 G N 2.456 111.232 108.800 -0.040 0.000 2.199 82 G HA2 -0.276 3.671 3.960 -0.021 0.000 0.254 82 G HA3 -0.276 3.671 3.960 -0.021 0.000 0.254 82 G C 0.323 175.197 174.900 -0.042 0.000 0.982 82 G CA 0.583 45.662 45.100 -0.034 0.000 0.632 82 G HN 0.597 nan 8.290 nan 0.000 0.529 83 R N -1.530 118.932 120.500 -0.063 0.000 2.829 83 R HA 0.706 5.033 4.340 -0.021 0.000 0.284 83 R C -1.753 174.504 176.300 -0.072 0.000 1.006 83 R CA -0.771 55.291 56.100 -0.063 0.000 0.844 83 R CB 0.711 31.001 30.300 -0.016 0.000 1.309 83 R HN 0.760 nan 8.270 nan 0.000 0.494 84 I N 1.383 121.925 120.570 -0.046 0.000 2.529 84 I HA 0.290 4.447 4.170 -0.021 0.000 0.284 84 I C -0.730 175.424 176.117 0.061 0.000 1.088 84 I CA -0.534 60.755 61.300 -0.018 0.000 1.062 84 I CB 1.906 39.869 38.000 -0.062 0.000 1.218 84 I HN 0.750 nan 8.210 nan 0.000 0.442 85 D N 6.916 127.371 120.400 0.092 0.000 2.324 85 D HA 0.297 4.924 4.640 -0.021 0.000 0.212 85 D C 0.163 176.580 176.300 0.195 0.000 0.984 85 D CA 0.937 55.068 54.000 0.219 0.000 0.885 85 D CB 1.178 42.105 40.800 0.212 0.000 0.996 85 D HN 0.337 nan 8.370 nan 0.000 0.505 86 I N 1.555 122.189 120.570 0.106 0.000 2.499 86 I HA 0.226 4.384 4.170 -0.021 0.000 0.288 86 I C -1.340 174.795 176.117 0.029 0.000 1.048 86 I CA -0.920 60.419 61.300 0.065 0.000 1.062 86 I CB 2.874 40.915 38.000 0.069 0.000 1.238 86 I HN -0.214 nan 8.210 nan 0.000 0.426 87 L N 8.263 129.496 121.223 0.015 0.000 2.349 87 L HA 0.623 4.950 4.340 -0.021 0.000 0.278 87 L C -1.140 175.732 176.870 0.004 0.000 0.996 87 L CA -0.430 54.415 54.840 0.007 0.000 0.825 87 L CB 1.754 43.819 42.059 0.009 0.000 1.243 87 L HN 0.329 nan 8.230 nan 0.000 0.412 88 V N 4.987 124.901 119.914 0.001 0.000 2.293 88 V HA 0.384 4.491 4.120 -0.021 0.000 0.275 88 V C -0.147 175.942 176.094 -0.008 0.000 1.021 88 V CA -0.573 61.726 62.300 -0.001 0.000 0.815 88 V CB 0.917 32.741 31.823 0.002 0.000 1.025 88 V HN 0.802 nan 8.190 nan 0.000 0.448 89 N N 3.774 122.468 118.700 -0.011 0.000 2.415 89 N HA 0.164 4.891 4.740 -0.021 0.000 0.250 89 N C 0.788 176.283 175.510 -0.025 0.000 1.127 89 N CA -0.205 52.831 53.050 -0.023 0.000 0.945 89 N CB 0.405 38.874 38.487 -0.030 0.000 1.196 89 N HN 0.710 nan 8.380 nan 0.000 0.499 90 N N 1.930 120.615 118.700 -0.025 0.000 2.360 90 N HA 0.122 4.849 4.740 -0.021 0.000 0.211 90 N C -0.107 175.392 175.510 -0.019 0.000 1.147 90 N CA -0.232 52.807 53.050 -0.017 0.000 0.866 90 N CB 0.440 38.923 38.487 -0.007 0.000 1.206 90 N HN 0.470 nan 8.380 nan 0.000 0.478 91 A N 0.004 122.802 122.820 -0.037 0.000 2.565 91 A HA 0.513 4.820 4.320 -0.021 0.000 0.237 91 A C 0.590 178.161 177.584 -0.023 0.000 1.053 91 A CA 0.781 52.790 52.037 -0.046 0.000 0.755 91 A CB -0.498 18.449 19.000 -0.088 0.000 0.980 91 A HN 0.437 nan 8.150 nan 0.000 0.506 92 G N 0.474 109.280 108.800 0.009 0.000 2.673 92 G HA2 0.602 4.550 3.960 -0.021 0.000 0.292 92 G HA3 0.602 4.550 3.960 -0.021 0.000 0.292 92 G C -0.838 174.125 174.900 0.104 0.000 1.450 92 G CA -0.121 45.007 45.100 0.046 0.000 0.837 92 G HN 1.483 nan 8.290 nan 0.000 0.505 93 I N -2.287 118.369 120.570 0.144 0.000 3.042 93 I HA 0.927 5.084 4.170 -0.021 0.000 0.310 93 I C -1.060 175.232 176.117 0.292 0.000 1.117 93 I CA -1.322 60.086 61.300 0.181 0.000 1.003 93 I CB 2.544 40.622 38.000 0.131 0.000 1.228 93 I HN 0.561 nan 8.210 nan 0.000 0.443 94 Q N 1.887 121.844 119.800 0.261 0.000 2.423 94 Q HA 0.581 4.908 4.340 -0.021 0.000 0.278 94 Q C -1.802 174.372 176.000 0.290 0.000 1.097 94 Q CA -0.464 55.507 55.803 0.281 0.000 0.809 94 Q CB 1.849 30.654 28.738 0.111 0.000 1.391 94 Q HN 0.814 nan 8.270 nan 0.000 0.428 95 H N 0.130 119.313 119.070 0.189 0.000 3.179 95 H HA 0.451 4.994 4.556 -0.020 0.000 0.331 95 H C -1.603 173.891 175.328 0.277 0.000 1.013 95 H CA -0.088 56.056 56.048 0.160 0.000 1.430 95 H CB 1.020 30.826 29.762 0.073 0.000 1.895 95 H HN 0.734 nan 8.280 nan 0.000 0.468 96 T N 2.412 116.869 114.554 -0.162 0.000 2.875 96 T HA 0.904 5.241 4.350 -0.021 0.000 0.284 96 T C -0.192 174.436 174.700 -0.120 0.000 0.995 96 T CA -0.051 62.025 62.100 -0.041 0.000 1.060 96 T CB 1.504 70.362 68.868 -0.017 0.000 0.967 96 T HN 1.063 nan 8.240 nan 0.000 0.476 97 A N 2.634 125.528 122.820 0.124 0.000 2.602 97 A HA 0.463 4.770 4.320 -0.021 0.000 0.301 97 A C -0.783 176.950 177.584 0.249 0.000 0.972 97 A CA -1.124 51.010 52.037 0.162 0.000 0.704 97 A CB 0.224 19.298 19.000 0.124 0.000 1.264 97 A HN 0.976 nan 8.150 nan 0.000 0.410 98 L N 2.654 123.968 121.223 0.151 0.000 2.514 98 L HA 0.081 4.408 4.340 -0.021 0.000 0.280 98 L C 1.765 178.722 176.870 0.145 0.000 1.223 98 L CA -0.023 54.881 54.840 0.107 0.000 0.864 98 L CB 0.181 42.282 42.059 0.071 0.000 1.118 98 L HN 0.774 nan 8.230 nan 0.000 0.494 99 I N 1.169 121.769 120.570 0.050 0.000 2.300 99 I HA -0.320 3.837 4.170 -0.021 0.000 0.252 99 I C 2.322 178.485 176.117 0.078 0.000 1.119 99 I CA 1.596 62.904 61.300 0.012 0.000 1.384 99 I CB -0.374 37.594 38.000 -0.053 0.000 1.062 99 I HN 0.813 nan 8.210 nan 0.000 0.426 100 E N 0.635 120.877 120.200 0.070 0.000 2.230 100 E HA -0.149 4.188 4.350 -0.021 0.000 0.192 100 E C 0.587 177.244 176.600 0.094 0.000 0.987 100 E CA 1.038 57.475 56.400 0.061 0.000 0.841 100 E CB -0.261 29.459 29.700 0.034 0.000 0.783 100 E HN 0.476 nan 8.360 nan 0.000 0.481 101 D N 0.050 120.526 120.400 0.127 0.000 2.342 101 D HA 0.122 4.749 4.640 -0.021 0.000 0.221 101 D C -0.902 175.507 176.300 0.180 0.000 1.101 101 D CA -0.103 53.970 54.000 0.121 0.000 0.837 101 D CB -0.179 40.677 40.800 0.094 0.000 0.938 101 D HN 0.035 nan 8.370 nan 0.000 0.508 102 F N 1.894 121.887 119.950 0.073 0.000 2.444 102 F HA 0.295 4.808 4.527 -0.023 0.000 0.360 102 F C -1.963 173.923 175.800 0.143 0.000 1.106 102 F CA -2.733 55.348 58.000 0.135 0.000 1.170 102 F CB 0.693 39.783 39.000 0.149 0.000 1.113 102 F HN -0.198 nan 8.300 nan 0.000 0.521 103 P HA 0.059 nan 4.420 nan 0.000 0.266 103 P C 0.675 177.986 177.300 0.019 0.000 1.215 103 P CA 0.286 63.340 63.100 -0.075 0.000 0.763 103 P CB 0.703 32.312 31.700 -0.153 0.000 0.806 104 T N 1.298 115.916 114.554 0.106 0.000 2.822 104 T HA -0.205 4.132 4.350 -0.021 0.000 0.270 104 T C 1.490 176.308 174.700 0.197 0.000 1.064 104 T CA 1.257 63.468 62.100 0.184 0.000 1.131 104 T CB -0.220 68.708 68.868 0.100 0.000 0.858 104 T HN 0.556 nan 8.240 nan 0.000 0.483 105 E N 0.966 121.215 120.200 0.081 0.000 2.031 105 E HA -0.196 4.141 4.350 -0.021 0.000 0.193 105 E C 2.036 178.661 176.600 0.042 0.000 0.994 105 E CA 1.016 57.444 56.400 0.047 0.000 0.800 105 E CB 0.033 29.724 29.700 -0.016 0.000 0.752 105 E HN 0.205 nan 8.360 nan 0.000 0.447 106 K N 0.572 120.941 120.400 -0.051 0.000 2.147 106 K HA -0.162 4.145 4.320 -0.021 0.000 0.205 106 K C 1.845 178.550 176.600 0.174 0.000 1.049 106 K CA 0.963 57.190 56.287 -0.100 0.000 0.936 106 K CB -0.730 31.498 32.500 -0.453 0.000 0.722 106 K HN 0.477 nan 8.250 nan 0.000 0.446 107 W N 2.652 124.079 121.300 0.211 0.000 2.381 107 W HA -0.173 4.473 4.660 -0.022 0.000 0.301 107 W C 0.785 177.426 176.519 0.202 0.000 1.205 107 W CA 1.325 58.917 57.345 0.410 0.000 1.285 107 W CB -0.072 29.635 29.460 0.412 0.000 1.133 107 W HN 0.070 nan 8.180 nan 0.000 0.521 108 D N 0.367 120.927 120.400 0.266 0.000 2.277 108 D HA -0.042 4.585 4.640 -0.021 0.000 0.208 108 D C 2.263 178.576 176.300 0.022 0.000 0.962 108 D CA 1.238 55.312 54.000 0.124 0.000 0.865 108 D CB -0.151 40.775 40.800 0.209 0.000 0.939 108 D HN 0.185 nan 8.370 nan 0.000 0.510 109 A N 1.214 124.055 122.820 0.035 0.000 1.840 109 A HA -0.075 4.233 4.320 -0.021 0.000 0.214 109 A C 2.289 179.868 177.584 -0.009 0.000 1.198 109 A CA 0.537 52.586 52.037 0.019 0.000 0.608 109 A CB -0.705 18.307 19.000 0.020 0.000 0.839 109 A HN 0.098 nan 8.150 nan 0.000 0.443 110 I N -0.380 120.184 120.570 -0.010 0.000 2.315 110 I HA -0.275 3.882 4.170 -0.021 0.000 0.251 110 I C 2.474 178.504 176.117 -0.145 0.000 1.125 110 I CA 1.256 62.539 61.300 -0.030 0.000 1.392 110 I CB -0.180 37.844 38.000 0.040 0.000 1.065 110 I HN 0.367 nan 8.210 nan 0.000 0.424 111 L N 0.096 121.173 121.223 -0.244 0.000 2.131 111 L HA -0.122 4.205 4.340 -0.021 0.000 0.206 111 L C 2.682 179.472 176.870 -0.132 0.000 1.087 111 L CA 1.222 55.899 54.840 -0.273 0.000 0.767 111 L CB -0.227 41.599 42.059 -0.388 0.000 0.917 111 L HN 0.209 nan 8.230 nan 0.000 0.441 112 A N -0.532 122.249 122.820 -0.064 0.000 1.897 112 A HA -0.179 4.129 4.320 -0.021 0.000 0.215 112 A C 2.035 179.619 177.584 0.001 0.000 1.181 112 A CA 1.456 53.492 52.037 -0.001 0.000 0.620 112 A CB -0.535 18.486 19.000 0.035 0.000 0.821 112 A HN 0.376 nan 8.150 nan 0.000 0.443 113 L N 0.217 121.432 121.223 -0.013 0.000 2.013 113 L HA -0.030 4.297 4.340 -0.021 0.000 0.204 113 L C 1.783 178.624 176.870 -0.048 0.000 1.081 113 L CA 2.241 57.074 54.840 -0.012 0.000 0.751 113 L CB -0.854 41.208 42.059 0.005 0.000 0.901 113 L HN 0.324 nan 8.230 nan 0.000 0.440 114 N N -0.844 117.813 118.700 -0.073 0.000 2.272 114 N HA -0.172 4.555 4.740 -0.021 0.000 0.185 114 N C 1.372 176.797 175.510 -0.142 0.000 1.014 114 N CA 1.700 54.678 53.050 -0.119 0.000 0.870 114 N CB -0.109 38.274 38.487 -0.174 0.000 0.975 114 N HN 0.362 nan 8.380 nan 0.000 0.433 115 L N -1.455 119.685 121.223 -0.139 0.000 2.638 115 L HA 0.315 4.642 4.340 -0.021 0.000 0.195 115 L C 1.713 178.481 176.870 -0.170 0.000 1.065 115 L CA 0.790 55.533 54.840 -0.162 0.000 0.859 115 L CB -0.596 41.364 42.059 -0.165 0.000 1.269 115 L HN -0.146 nan 8.230 nan 0.000 0.484 116 S N 0.575 116.212 115.700 -0.104 0.000 2.368 116 S HA -0.093 4.364 4.470 -0.021 0.000 0.225 116 S C 2.060 176.645 174.600 -0.025 0.000 1.030 116 S CA 1.199 59.365 58.200 -0.056 0.000 0.999 116 S CB -0.562 62.668 63.200 0.050 0.000 0.844 116 S HN 0.600 nan 8.310 nan 0.000 0.459 117 A N 1.294 124.119 122.820 0.008 0.000 1.940 117 A HA -0.094 4.213 4.320 -0.021 0.000 0.219 117 A C 2.319 179.857 177.584 -0.076 0.000 1.176 117 A CA 1.678 53.724 52.037 0.015 0.000 0.631 117 A CB -0.962 18.032 19.000 -0.010 0.000 0.814 117 A HN 0.358 nan 8.150 nan 0.000 0.446 118 V N -0.944 118.876 119.914 -0.156 0.000 2.343 118 V HA -0.248 3.859 4.120 -0.021 0.000 0.247 118 V C 2.277 178.154 176.094 -0.363 0.000 1.051 118 V CA 2.149 64.314 62.300 -0.224 0.000 1.036 118 V CB -1.065 30.593 31.823 -0.275 0.000 0.654 118 V HN 0.672 nan 8.190 nan 0.000 0.451 119 F N 0.985 120.511 119.950 -0.707 0.000 2.051 119 F HA -0.186 4.328 4.527 -0.022 0.000 0.296 119 F C 2.570 178.204 175.800 -0.276 0.000 1.122 119 F CA 2.025 59.573 58.000 -0.753 0.000 1.201 119 F CB -0.880 37.682 39.000 -0.731 0.000 0.978 119 F HN 0.214 nan 8.300 nan 0.000 0.472 120 H N 0.078 118.785 119.070 -0.606 0.000 2.290 120 H HA -0.083 4.460 4.556 -0.022 0.000 0.298 120 H C 2.553 177.672 175.328 -0.349 0.000 1.087 120 H CA 1.482 57.173 56.048 -0.595 0.000 1.291 120 H CB -1.265 28.328 29.762 -0.282 0.000 1.369 120 H HN 0.460 nan 8.280 nan 0.000 0.492 121 G N -0.169 108.580 108.800 -0.084 0.000 2.442 121 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.219 121 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.219 121 G C 1.815 176.689 174.900 -0.042 0.000 1.141 121 G CA 1.570 46.637 45.100 -0.055 0.000 0.763 121 G HN 0.380 nan 8.290 nan 0.000 0.554 122 T N 1.541 116.073 114.554 -0.037 0.000 2.777 122 T HA 0.089 4.426 4.350 -0.021 0.000 0.266 122 T C 2.836 177.557 174.700 0.035 0.000 1.040 122 T CA 1.357 63.495 62.100 0.063 0.000 1.141 122 T CB -0.360 68.672 68.868 0.274 0.000 0.868 122 T HN 0.370 nan 8.240 nan 0.000 0.444 123 A N 1.524 124.305 122.820 -0.066 0.000 1.940 123 A HA 0.102 4.410 4.320 -0.021 0.000 0.219 123 A C 2.613 180.176 177.584 -0.034 0.000 1.176 123 A CA 1.875 53.869 52.037 -0.072 0.000 0.631 123 A CB -1.043 17.802 19.000 -0.259 0.000 0.814 123 A HN 0.511 nan 8.150 nan 0.000 0.446 124 A N -0.470 122.327 122.820 -0.037 0.000 1.930 124 A HA 0.245 4.552 4.320 -0.021 0.000 0.217 124 A C 2.428 180.075 177.584 0.104 0.000 1.175 124 A CA 1.867 53.917 52.037 0.022 0.000 0.627 124 A CB -0.775 18.230 19.000 0.008 0.000 0.815 124 A HN 0.998 nan 8.150 nan 0.000 0.443 125 A N -0.452 122.415 122.820 0.078 0.000 1.970 125 A HA 0.158 4.465 4.320 -0.021 0.000 0.216 125 A C 2.090 179.738 177.584 0.106 0.000 1.170 125 A CA 0.963 53.068 52.037 0.113 0.000 0.645 125 A CB -0.484 18.551 19.000 0.058 0.000 0.816 125 A HN 0.431 nan 8.150 nan 0.000 0.447 126 L N -0.332 120.925 121.223 0.056 0.000 2.013 126 L HA -0.168 4.159 4.340 -0.021 0.000 0.212 126 L C -0.418 176.456 176.870 0.007 0.000 1.073 126 L CA 1.821 56.678 54.840 0.028 0.000 0.753 126 L CB -1.507 40.563 42.059 0.018 0.000 0.890 126 L HN 0.237 nan 8.230 nan 0.000 0.432 127 P HA -0.181 nan 4.420 nan 0.000 0.215 127 P C 1.444 178.663 177.300 -0.135 0.000 1.157 127 P CA 1.467 64.496 63.100 -0.117 0.000 0.874 127 P CB -0.146 31.429 31.700 -0.208 0.000 0.790 128 H N -1.592 117.482 119.070 0.007 0.000 2.357 128 H HA 0.022 4.565 4.556 -0.021 0.000 0.301 128 H C 2.027 177.369 175.328 0.023 0.000 1.082 128 H CA 1.380 57.436 56.048 0.014 0.000 1.342 128 H CB -0.681 29.089 29.762 0.013 0.000 1.389 128 H HN 0.194 nan 8.280 nan 0.000 0.511 129 M N 0.458 120.140 119.600 0.138 0.000 2.175 129 M HA -0.118 4.349 4.480 -0.021 0.000 0.264 129 M C 2.222 178.553 176.300 0.052 0.000 1.063 129 M CA 1.351 56.704 55.300 0.089 0.000 1.119 129 M CB -0.033 32.592 32.600 0.041 0.000 1.377 129 M HN 0.100 nan 8.290 nan 0.000 0.415 130 K N 0.223 120.637 120.400 0.024 0.000 2.097 130 K HA -0.146 4.161 4.320 -0.021 0.000 0.205 130 K C 2.040 178.649 176.600 0.015 0.000 1.050 130 K CA 1.011 57.301 56.287 0.007 0.000 0.938 130 K CB -0.155 32.338 32.500 -0.011 0.000 0.718 130 K HN 0.266 nan 8.250 nan 0.000 0.442 131 K N 1.506 121.916 120.400 0.017 0.000 2.097 131 K HA -0.165 4.143 4.320 -0.021 0.000 0.205 131 K C 1.984 178.610 176.600 0.044 0.000 1.050 131 K CA 1.301 57.599 56.287 0.019 0.000 0.938 131 K CB 0.145 32.649 32.500 0.007 0.000 0.718 131 K HN 0.109 nan 8.250 nan 0.000 0.442 132 Q N -0.927 118.916 119.800 0.072 0.000 2.230 132 Q HA -0.021 4.306 4.340 -0.021 0.000 0.202 132 Q C 0.942 177.003 176.000 0.102 0.000 0.963 132 Q CA 1.063 56.921 55.803 0.092 0.000 0.866 132 Q CB 0.234 29.051 28.738 0.131 0.000 0.931 132 Q HN 0.664 nan 8.270 nan 0.000 0.452 133 G N 0.111 108.967 108.800 0.093 0.000 2.141 133 G HA2 -0.299 3.648 3.960 -0.021 0.000 0.242 133 G HA3 -0.299 3.648 3.960 -0.021 0.000 0.242 133 G C -0.316 174.682 174.900 0.164 0.000 0.982 133 G CA 0.278 45.433 45.100 0.092 0.000 0.662 133 G HN 0.326 nan 8.290 nan 0.000 0.527 134 F N -0.423 119.525 119.950 -0.003 0.000 2.665 134 F HA 0.618 5.132 4.527 -0.022 0.000 0.308 134 F C -0.032 175.766 175.800 -0.004 0.000 1.112 134 F CA 0.494 58.489 58.000 -0.008 0.000 0.972 134 F CB 1.635 40.629 39.000 -0.011 0.000 1.295 134 F HN 0.779 nan 8.300 nan 0.000 0.440 135 G N 3.778 112.090 108.800 -0.813 0.000 2.519 135 G HA2 0.579 4.526 3.960 -0.021 0.000 0.292 135 G HA3 0.579 4.526 3.960 -0.021 0.000 0.292 135 G C -2.437 172.122 174.900 -0.569 0.000 1.507 135 G CA -1.090 43.759 45.100 -0.419 0.000 0.806 135 G HN 0.561 nan 8.290 nan 0.000 0.523 136 R N 0.654 121.002 120.500 -0.254 0.000 2.605 136 R HA 0.317 4.644 4.340 -0.021 0.000 0.291 136 R C -1.150 175.104 176.300 -0.078 0.000 1.226 136 R CA -0.543 55.445 56.100 -0.187 0.000 0.981 136 R CB 1.477 31.700 30.300 -0.130 0.000 1.215 136 R HN 0.521 nan 8.270 nan 0.000 0.428 137 I N 4.621 125.151 120.570 -0.067 0.000 2.312 137 I HA 0.416 4.573 4.170 -0.021 0.000 0.290 137 I C 0.297 176.404 176.117 -0.017 0.000 1.008 137 I CA -0.423 60.865 61.300 -0.020 0.000 1.226 137 I CB 1.219 39.223 38.000 0.007 0.000 1.371 137 I HN 0.362 nan 8.210 nan 0.000 0.468 138 I N 6.647 127.212 120.570 -0.007 0.000 2.405 138 I HA 0.278 4.435 4.170 -0.021 0.000 0.280 138 I C -0.444 175.673 176.117 0.001 0.000 1.027 138 I CA -0.356 60.940 61.300 -0.006 0.000 1.161 138 I CB 0.746 38.742 38.000 -0.005 0.000 1.300 138 I HN 0.581 nan 8.210 nan 0.000 0.463 139 N N 6.734 125.437 118.700 0.004 0.000 2.455 139 N HA 0.384 5.111 4.740 -0.021 0.000 0.280 139 N C -0.639 174.862 175.510 -0.015 0.000 1.055 139 N CA -0.707 52.343 53.050 -0.000 0.000 0.961 139 N CB 1.655 40.153 38.487 0.018 0.000 1.121 139 N HN 0.364 nan 8.380 nan 0.000 0.476 140 I N 2.760 123.318 120.570 -0.021 0.000 2.282 140 I HA 0.188 4.345 4.170 -0.021 0.000 0.290 140 I C 0.949 177.038 176.117 -0.046 0.000 1.090 140 I CA 0.013 61.298 61.300 -0.024 0.000 1.231 140 I CB -0.341 37.655 38.000 -0.008 0.000 1.434 140 I HN 0.628 nan 8.210 nan 0.000 0.487 141 A N 5.118 127.899 122.820 -0.065 0.000 3.802 141 A HA 0.709 5.016 4.320 -0.021 0.000 0.184 141 A C 0.613 178.134 177.584 -0.105 0.000 1.893 141 A CA 0.276 52.252 52.037 -0.102 0.000 1.357 141 A CB 0.382 19.314 19.000 -0.115 0.000 1.178 141 A HN 0.612 nan 8.150 nan 0.000 0.371 142 S N -5.296 110.318 115.700 -0.144 0.000 2.688 142 S HA 0.420 4.877 4.470 -0.021 0.000 0.269 142 S C 0.382 174.780 174.600 -0.336 0.000 1.060 142 S CA 0.633 58.725 58.200 -0.180 0.000 0.844 142 S CB 0.192 63.377 63.200 -0.025 0.000 1.095 142 S HN 1.793 nan 8.310 nan 0.000 0.466 143 A N 0.935 123.377 122.820 -0.629 0.000 2.019 143 A HA 0.001 4.308 4.320 -0.021 0.000 0.219 143 A C 1.299 178.501 177.584 -0.637 0.000 1.164 143 A CA 1.952 53.448 52.037 -0.902 0.000 0.644 143 A CB -1.176 16.637 19.000 -1.979 0.000 0.805 143 A HN 0.887 nan 8.150 nan 0.000 0.449 144 H N -1.217 117.646 119.070 -0.345 0.000 2.553 144 H HA 0.135 4.678 4.556 -0.022 0.000 0.269 144 H C 1.877 177.180 175.328 -0.043 0.000 1.011 144 H CA 0.110 56.127 56.048 -0.051 0.000 1.150 144 H CB 0.178 30.053 29.762 0.188 0.000 1.339 144 H HN 0.516 nan 8.280 nan 0.000 0.604 145 G N -0.670 108.019 108.800 -0.186 0.000 2.986 145 G HA2 0.055 4.003 3.960 -0.021 0.000 0.213 145 G HA3 0.055 4.003 3.960 -0.021 0.000 0.213 145 G C 1.048 175.407 174.900 -0.901 0.000 1.156 145 G CA -0.027 44.804 45.100 -0.449 0.000 0.763 145 G HN 0.272 nan 8.290 nan 0.000 0.547 146 L N -0.293 120.625 121.223 -0.508 0.000 2.624 146 L HA 0.302 4.629 4.340 -0.021 0.000 0.222 146 L C 0.701 177.556 176.870 -0.026 0.000 1.046 146 L CA 0.070 54.719 54.840 -0.318 0.000 0.872 146 L CB 0.533 42.469 42.059 -0.205 0.000 1.190 146 L HN 0.102 nan 8.230 nan 0.000 0.487 147 V N -3.203 116.756 119.914 0.074 0.000 3.164 147 V HA 0.972 5.079 4.120 -0.021 0.000 0.313 147 V C -0.650 175.682 176.094 0.397 0.000 1.188 147 V CA -0.673 61.765 62.300 0.230 0.000 1.058 147 V CB 1.560 33.498 31.823 0.191 0.000 1.110 147 V HN -0.025 nan 8.190 nan 0.000 0.453 148 A N 0.078 123.110 122.820 0.354 0.000 2.485 148 A HA 0.969 5.276 4.320 -0.021 0.000 0.292 148 A C -0.393 177.385 177.584 0.322 0.000 1.147 148 A CA -0.552 51.684 52.037 0.331 0.000 0.750 148 A CB 1.827 20.904 19.000 0.128 0.000 1.331 148 A HN 1.084 nan 8.150 nan 0.000 0.419 149 S N -0.993 114.804 115.700 0.162 0.000 2.632 149 S HA 0.755 5.212 4.470 -0.021 0.000 0.289 149 S C -0.089 174.541 174.600 0.050 0.000 1.115 149 S CA 0.019 58.319 58.200 0.165 0.000 0.889 149 S CB 1.782 65.147 63.200 0.275 0.000 1.116 149 S HN 1.568 nan 8.310 nan 0.000 0.486 150 A N 1.859 124.717 122.820 0.064 0.000 2.401 150 A HA 0.568 4.875 4.320 -0.021 0.000 0.259 150 A C 0.449 178.051 177.584 0.029 0.000 1.103 150 A CA -0.222 51.837 52.037 0.037 0.000 0.789 150 A CB -0.373 18.652 19.000 0.041 0.000 1.035 150 A HN 0.929 nan 8.150 nan 0.000 0.491 151 N N 0.242 118.952 118.700 0.016 0.000 2.829 151 N HA -0.128 4.599 4.740 -0.021 0.000 0.250 151 N C -0.347 175.181 175.510 0.030 0.000 1.090 151 N CA 1.657 54.725 53.050 0.031 0.000 0.781 151 N CB -1.215 37.300 38.487 0.046 0.000 1.124 151 N HN 0.824 nan 8.380 nan 0.000 0.559 152 K N -0.583 119.803 120.400 -0.024 0.000 3.012 152 K HA 0.202 4.509 4.320 -0.021 0.000 0.207 152 K C 1.123 177.694 176.600 -0.049 0.000 1.130 152 K CA 0.414 56.691 56.287 -0.017 0.000 1.021 152 K CB 0.546 32.983 32.500 -0.106 0.000 0.736 152 K HN 0.216 nan 8.250 nan 0.000 0.448 153 S N 0.522 116.131 115.700 -0.152 0.000 2.368 153 S HA -0.303 4.155 4.470 -0.021 0.000 0.226 153 S C 2.198 176.768 174.600 -0.049 0.000 1.044 153 S CA 1.524 59.647 58.200 -0.127 0.000 1.062 153 S CB -0.319 62.758 63.200 -0.205 0.000 0.931 153 S HN 0.402 nan 8.310 nan 0.000 0.440 154 A N 0.692 123.408 122.820 -0.172 0.000 1.873 154 A HA -0.001 4.306 4.320 -0.021 0.000 0.215 154 A C 2.054 179.554 177.584 -0.140 0.000 1.186 154 A CA 1.493 53.371 52.037 -0.265 0.000 0.616 154 A CB -1.224 17.749 19.000 -0.044 0.000 0.823 154 A HN 0.582 nan 8.150 nan 0.000 0.442 155 Y N 0.618 120.874 120.300 -0.073 0.000 2.070 155 Y HA -0.238 4.300 4.550 -0.019 0.000 0.280 155 Y C 2.469 178.347 175.900 -0.036 0.000 1.148 155 Y CA 2.295 60.377 58.100 -0.030 0.000 1.125 155 Y CB -0.369 38.105 38.460 0.022 0.000 0.975 155 Y HN 0.074 nan 8.280 nan 0.000 0.492 156 V N 0.306 120.297 119.914 0.128 0.000 2.332 156 V HA -0.366 3.741 4.120 -0.021 0.000 0.248 156 V C 2.615 178.745 176.094 0.059 0.000 1.055 156 V CA 1.820 64.189 62.300 0.114 0.000 1.038 156 V CB -1.595 30.246 31.823 0.030 0.000 0.651 156 V HN 0.594 nan 8.190 nan 0.000 0.450 157 A N -0.034 122.758 122.820 -0.048 0.000 1.877 157 A HA -0.142 4.165 4.320 -0.021 0.000 0.216 157 A C 2.436 179.974 177.584 -0.076 0.000 1.186 157 A CA 2.239 54.237 52.037 -0.065 0.000 0.620 157 A CB -0.829 18.150 19.000 -0.036 0.000 0.822 157 A HN 0.577 nan 8.150 nan 0.000 0.443 158 A N -0.389 122.324 122.820 -0.178 0.000 1.877 158 A HA -0.134 4.173 4.320 -0.021 0.000 0.216 158 A C 2.087 179.585 177.584 -0.144 0.000 1.186 158 A CA 1.819 53.736 52.037 -0.200 0.000 0.620 158 A CB -0.367 18.466 19.000 -0.277 0.000 0.822 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 K N -0.402 119.899 120.400 -0.164 0.000 2.063 159 K HA -0.170 4.138 4.320 -0.021 0.000 0.208 159 K C 1.811 178.379 176.600 -0.053 0.000 1.048 159 K CA 1.948 58.149 56.287 -0.143 0.000 0.928 159 K CB -0.788 31.609 32.500 -0.172 0.000 0.713 159 K HN 0.698 nan 8.250 nan 0.000 0.442 160 H N -0.253 118.772 119.070 -0.076 0.000 2.353 160 H HA -0.056 4.487 4.556 -0.022 0.000 0.300 160 H C 2.119 177.432 175.328 -0.025 0.000 1.090 160 H CA 1.761 57.787 56.048 -0.037 0.000 1.327 160 H CB -0.582 29.170 29.762 -0.017 0.000 1.383 160 H HN 0.391 nan 8.280 nan 0.000 0.508 161 G N -0.119 108.733 108.800 0.087 0.000 2.440 161 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.218 161 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.218 161 G C 1.855 176.792 174.900 0.062 0.000 1.154 161 G CA 1.210 46.341 45.100 0.052 0.000 0.767 161 G HN 0.303 nan 8.290 nan 0.000 0.552 162 V N 0.503 120.423 119.914 0.009 0.000 2.295 162 V HA -0.196 3.912 4.120 -0.021 0.000 0.246 162 V C 3.031 179.167 176.094 0.071 0.000 1.049 162 V CA 1.590 63.907 62.300 0.029 0.000 1.024 162 V CB -0.575 31.219 31.823 -0.047 0.000 0.648 162 V HN 0.249 nan 8.190 nan 0.000 0.447 163 V N 0.925 120.837 119.914 -0.003 0.000 2.252 163 V HA -0.272 3.835 4.120 -0.021 0.000 0.249 163 V C 2.637 178.737 176.094 0.010 0.000 1.056 163 V CA 2.477 64.760 62.300 -0.028 0.000 1.022 163 V CB -1.484 30.274 31.823 -0.109 0.000 0.641 163 V HN 0.632 nan 8.190 nan 0.000 0.445 164 G N -1.432 107.387 108.800 0.033 0.000 2.418 164 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.217 164 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.217 164 G C 1.569 176.493 174.900 0.042 0.000 1.158 164 G CA 0.943 46.062 45.100 0.032 0.000 0.771 164 G HN 0.491 nan 8.290 nan 0.000 0.545 165 F N 2.238 122.169 119.950 -0.031 0.000 2.134 165 F HA -0.094 4.420 4.527 -0.022 0.000 0.299 165 F C 2.861 178.649 175.800 -0.019 0.000 1.097 165 F CA 2.045 60.032 58.000 -0.023 0.000 1.264 165 F CB -0.396 38.596 39.000 -0.014 0.000 1.001 165 F HN 0.115 nan 8.300 nan 0.000 0.479 166 T N 0.579 115.194 114.554 0.102 0.000 2.720 166 T HA -0.233 4.104 4.350 -0.021 0.000 0.268 166 T C 1.874 176.516 174.700 -0.097 0.000 1.037 166 T CA 1.916 64.026 62.100 0.017 0.000 1.144 166 T CB -0.296 68.592 68.868 0.034 0.000 0.864 166 T HN 0.283 nan 8.240 nan 0.000 0.444 167 K N 0.554 120.901 120.400 -0.088 0.000 2.057 167 K HA -0.030 4.277 4.320 -0.021 0.000 0.207 167 K C 2.369 178.882 176.600 -0.145 0.000 1.049 167 K CA 0.942 57.171 56.287 -0.097 0.000 0.931 167 K CB -0.461 31.998 32.500 -0.068 0.000 0.714 167 K HN 0.154 nan 8.250 nan 0.000 0.440 168 V N 1.419 121.205 119.914 -0.213 0.000 2.295 168 V HA -0.247 3.860 4.120 -0.021 0.000 0.246 168 V C 2.151 178.072 176.094 -0.288 0.000 1.049 168 V CA 2.136 64.285 62.300 -0.252 0.000 1.024 168 V CB -0.721 30.909 31.823 -0.321 0.000 0.648 168 V HN 0.397 nan 8.190 nan 0.000 0.447 169 T N 0.593 114.897 114.554 -0.416 0.000 2.699 169 T HA -0.254 4.083 4.350 -0.021 0.000 0.268 169 T C 2.032 176.630 174.700 -0.170 0.000 1.036 169 T CA 1.851 63.765 62.100 -0.310 0.000 1.147 169 T CB -0.475 68.239 68.868 -0.256 0.000 0.862 169 T HN 0.592 nan 8.240 nan 0.000 0.446 170 A N 1.019 123.752 122.820 -0.145 0.000 1.898 170 A HA 0.048 4.355 4.320 -0.021 0.000 0.216 170 A C 2.337 179.864 177.584 -0.095 0.000 1.181 170 A CA 1.119 53.093 52.037 -0.105 0.000 0.620 170 A CB -0.773 18.173 19.000 -0.089 0.000 0.819 170 A HN 0.475 nan 8.150 nan 0.000 0.442 171 L N -0.807 120.355 121.223 -0.100 0.000 2.017 171 L HA -0.186 4.141 4.340 -0.021 0.000 0.208 171 L C 2.489 179.312 176.870 -0.077 0.000 1.073 171 L CA 1.604 56.395 54.840 -0.081 0.000 0.745 171 L CB -0.631 41.380 42.059 -0.080 0.000 0.894 171 L HN 0.448 nan 8.230 nan 0.000 0.432 172 E N -0.616 119.528 120.200 -0.092 0.000 2.333 172 E HA -0.169 4.169 4.350 -0.021 0.000 0.198 172 E C 1.554 178.115 176.600 -0.064 0.000 1.007 172 E CA 1.555 57.910 56.400 -0.076 0.000 0.845 172 E CB 0.083 29.731 29.700 -0.087 0.000 0.766 172 E HN 0.596 nan 8.360 nan 0.000 0.507 173 T N -3.037 111.474 114.554 -0.071 0.000 3.040 173 T HA 0.398 4.735 4.350 -0.021 0.000 0.266 173 T C 0.647 175.309 174.700 -0.063 0.000 1.005 173 T CA -0.025 62.036 62.100 -0.064 0.000 0.906 173 T CB 0.492 69.316 68.868 -0.073 0.000 1.082 173 T HN 0.082 nan 8.240 nan 0.000 0.531 174 A N 1.042 123.825 122.820 -0.062 0.000 2.591 174 A HA 0.445 4.752 4.320 -0.021 0.000 0.244 174 A C 1.830 179.386 177.584 -0.047 0.000 1.031 174 A CA 0.709 52.713 52.037 -0.056 0.000 0.767 174 A CB -1.243 17.728 19.000 -0.050 0.000 0.942 174 A HN 1.647 nan 8.150 nan 0.000 0.514 175 G N 1.549 110.321 108.800 -0.047 0.000 2.205 175 G HA2 -0.304 3.643 3.960 -0.021 0.000 0.261 175 G HA3 -0.304 3.643 3.960 -0.021 0.000 0.261 175 G C 0.611 175.492 174.900 -0.033 0.000 0.980 175 G CA 0.730 45.808 45.100 -0.036 0.000 0.632 175 G HN 0.881 nan 8.290 nan 0.000 0.533 176 Q N 0.006 119.781 119.800 -0.042 0.000 2.247 176 Q HA 0.412 4.739 4.340 -0.021 0.000 0.205 176 Q C 1.755 177.730 176.000 -0.041 0.000 0.896 176 Q CA 0.452 56.235 55.803 -0.034 0.000 0.950 176 Q CB 0.224 28.941 28.738 -0.034 0.000 1.054 176 Q HN 1.497 nan 8.270 nan 0.000 0.482 177 G N 1.301 110.067 108.800 -0.058 0.000 2.143 177 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.248 177 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.248 177 G C 0.007 174.772 174.900 -0.226 0.000 0.991 177 G CA 0.015 45.065 45.100 -0.083 0.000 0.689 177 G HN 0.365 nan 8.290 nan 0.000 0.522 178 I N 0.931 121.386 120.570 -0.191 0.000 2.545 178 I HA 0.635 4.792 4.170 -0.021 0.000 0.292 178 I C 0.353 176.357 176.117 -0.189 0.000 1.040 178 I CA -0.372 60.788 61.300 -0.234 0.000 1.068 178 I CB 2.460 40.369 38.000 -0.152 0.000 1.251 178 I HN 0.263 nan 8.210 nan 0.000 0.424 179 T N 2.115 116.543 114.554 -0.209 0.000 2.906 179 T HA 0.899 5.236 4.350 -0.021 0.000 0.295 179 T C -0.901 173.725 174.700 -0.124 0.000 1.075 179 T CA -0.880 61.129 62.100 -0.152 0.000 1.005 179 T CB 2.226 70.999 68.868 -0.158 0.000 1.136 179 T HN 0.744 nan 8.240 nan 0.000 0.498 180 A N 2.470 125.236 122.820 -0.091 0.000 2.402 180 A HA 0.777 5.084 4.320 -0.021 0.000 0.291 180 A C -0.876 176.679 177.584 -0.049 0.000 1.051 180 A CA -0.860 51.141 52.037 -0.060 0.000 0.716 180 A CB 0.946 19.916 19.000 -0.050 0.000 1.223 180 A HN 0.808 nan 8.150 nan 0.000 0.425 181 N N 0.223 118.902 118.700 -0.036 0.000 2.357 181 N HA 0.723 5.450 4.740 -0.021 0.000 0.284 181 N C -1.021 174.479 175.510 -0.016 0.000 1.236 181 N CA -0.382 52.651 53.050 -0.029 0.000 0.774 181 N CB 2.495 40.964 38.487 -0.031 0.000 1.534 181 N HN 0.839 nan 8.380 nan 0.000 0.478 182 A N 1.486 124.293 122.820 -0.021 0.000 2.291 182 A HA 0.579 4.886 4.320 -0.021 0.000 0.311 182 A C -0.139 177.424 177.584 -0.035 0.000 1.224 182 A CA -0.583 51.438 52.037 -0.026 0.000 0.821 182 A CB 0.185 19.163 19.000 -0.036 0.000 1.172 182 A HN 0.610 nan 8.150 nan 0.000 0.494 183 I N 1.695 122.248 120.570 -0.028 0.000 2.416 183 I HA 0.142 4.299 4.170 -0.021 0.000 0.288 183 I C -0.374 175.705 176.117 -0.063 0.000 1.051 183 I CA -0.058 61.224 61.300 -0.029 0.000 1.375 183 I CB 0.968 38.964 38.000 -0.008 0.000 1.407 183 I HN 0.561 nan 8.210 nan 0.000 0.516 184 C N 8.394 127.638 119.300 -0.092 0.000 2.317 184 C HA 0.377 4.824 4.460 -0.021 0.000 0.306 184 C C -1.999 172.881 174.990 -0.183 0.000 1.087 184 C CA -1.503 57.422 59.018 -0.155 0.000 1.529 184 C CB -0.312 27.308 27.740 -0.200 0.000 1.880 184 C HN 0.507 nan 8.230 nan 0.000 0.417 185 P HA 0.383 nan 4.420 nan 0.000 0.279 185 P C 0.211 177.353 177.300 -0.263 0.000 1.252 185 P CA 0.433 63.455 63.100 -0.130 0.000 0.811 185 P CB 1.482 33.169 31.700 -0.021 0.000 1.035 186 G N -0.078 108.618 108.800 -0.173 0.000 2.630 186 G HA2 0.240 4.187 3.960 -0.021 0.000 0.223 186 G HA3 0.240 4.187 3.960 -0.021 0.000 0.223 186 G C -0.998 173.978 174.900 0.126 0.000 1.434 186 G CA -1.039 43.939 45.100 -0.203 0.000 1.057 186 G HN 0.458 nan 8.290 nan 0.000 0.570 187 W N -0.104 121.428 121.300 0.387 0.000 2.417 187 W HA 0.394 5.034 4.660 -0.034 0.000 0.332 187 W C -0.384 176.390 176.519 0.425 0.000 1.413 187 W CA -0.652 56.920 57.345 0.378 0.000 1.299 187 W CB 0.532 30.176 29.460 0.305 0.000 1.304 187 W HN -0.013 nan 8.180 nan 0.000 0.565 188 V N 5.386 125.687 119.914 0.645 0.000 2.407 188 V HA 0.228 4.335 4.120 -0.021 0.000 0.291 188 V C 0.373 176.571 176.094 0.174 0.000 1.018 188 V CA -1.316 61.209 62.300 0.375 0.000 0.842 188 V CB 1.382 33.343 31.823 0.229 0.000 0.996 188 V HN 0.455 nan 8.190 nan 0.000 0.426 189 R N 3.862 124.252 120.500 -0.184 0.000 2.824 189 R HA 0.240 4.567 4.340 -0.021 0.000 0.240 189 R C 0.276 176.445 176.300 -0.218 0.000 1.548 189 R CA 0.229 56.020 56.100 -0.515 0.000 1.119 189 R CB -0.129 29.522 30.300 -1.082 0.000 1.189 189 R HN 0.918 nan 8.270 nan 0.000 0.596 190 S N 1.968 117.612 115.700 -0.093 0.000 2.704 190 S HA 0.465 4.922 4.470 -0.021 0.000 0.296 190 S C -2.197 172.389 174.600 -0.024 0.000 1.138 190 S CA -1.465 56.712 58.200 -0.039 0.000 0.875 190 S CB 2.152 65.363 63.200 0.018 0.000 1.151 190 S HN 0.126 nan 8.310 nan 0.000 0.500 191 P HA -0.126 nan 4.420 nan 0.000 0.217 191 P C 1.613 178.926 177.300 0.023 0.000 1.151 191 P CA 0.989 64.092 63.100 0.005 0.000 0.849 191 P CB -0.038 31.673 31.700 0.019 0.000 0.787 192 L N -1.346 119.908 121.223 0.052 0.000 2.265 192 L HA -0.125 4.202 4.340 -0.021 0.000 0.215 192 L C 1.627 178.534 176.870 0.062 0.000 1.117 192 L CA 1.413 56.301 54.840 0.081 0.000 0.782 192 L CB -0.107 42.030 42.059 0.130 0.000 0.914 192 L HN -0.129 nan 8.230 nan 0.000 0.441 193 V N -1.552 118.378 119.914 0.027 0.000 3.263 193 V HA -0.012 4.095 4.120 -0.021 0.000 0.248 193 V C 2.105 178.137 176.094 -0.103 0.000 1.145 193 V CA 0.699 62.965 62.300 -0.057 0.000 1.107 193 V CB 0.483 32.268 31.823 -0.064 0.000 0.797 193 V HN 0.277 nan 8.190 nan 0.000 0.467 194 E N 1.737 121.893 120.200 -0.073 0.000 2.204 194 E HA -0.120 4.217 4.350 -0.021 0.000 0.194 194 E C 2.173 178.744 176.600 -0.049 0.000 0.989 194 E CA 1.494 57.850 56.400 -0.073 0.000 0.824 194 E CB -0.165 29.498 29.700 -0.062 0.000 0.756 194 E HN 0.601 nan 8.360 nan 0.000 0.477 195 K N 0.223 120.607 120.400 -0.027 0.000 2.366 195 K HA -0.007 4.300 4.320 -0.021 0.000 0.198 195 K C 1.831 178.421 176.600 -0.018 0.000 1.044 195 K CA 1.231 57.513 56.287 -0.009 0.000 0.973 195 K CB -0.344 32.167 32.500 0.018 0.000 0.767 195 K HN 0.279 nan 8.250 nan 0.000 0.475 196 Q N -0.896 118.876 119.800 -0.045 0.000 2.373 196 Q HA 0.297 4.624 4.340 -0.021 0.000 0.210 196 Q C 2.041 177.989 176.000 -0.087 0.000 0.913 196 Q CA 0.460 56.227 55.803 -0.060 0.000 0.911 196 Q CB 0.173 28.861 28.738 -0.082 0.000 1.040 196 Q HN 0.529 nan 8.270 nan 0.000 0.521 197 I N 0.601 121.107 120.570 -0.107 0.000 2.286 197 I HA -0.236 3.922 4.170 -0.021 0.000 0.248 197 I C 1.942 178.024 176.117 -0.058 0.000 1.115 197 I CA 0.974 62.215 61.300 -0.098 0.000 1.392 197 I CB -0.041 37.903 38.000 -0.093 0.000 1.065 197 I HN 0.074 nan 8.210 nan 0.000 0.418 198 S N 0.489 116.162 115.700 -0.045 0.000 2.414 198 S HA 0.122 4.579 4.470 -0.021 0.000 0.227 198 S C 1.193 175.780 174.600 -0.021 0.000 1.022 198 S CA 0.572 58.755 58.200 -0.028 0.000 0.958 198 S CB -0.186 63.001 63.200 -0.021 0.000 0.797 198 S HN 0.433 nan 8.310 nan 0.000 0.493 214 E N -0.102 120.076 120.200 -0.037 0.000 2.511 214 E HA 0.428 4.765 4.350 -0.021 0.000 0.209 214 E C 1.543 178.109 176.600 -0.056 0.000 0.986 214 E CA 0.655 57.029 56.400 -0.043 0.000 0.974 214 E CB 0.123 29.806 29.700 -0.029 0.000 1.030 214 E HN 0.587 nan 8.360 nan 0.000 0.490 215 L N -0.447 120.728 121.223 -0.079 0.000 2.240 215 L HA 0.155 4.483 4.340 -0.021 0.000 0.211 215 L C 2.274 179.086 176.870 -0.097 0.000 1.106 215 L CA 0.681 55.452 54.840 -0.115 0.000 0.793 215 L CB 0.059 41.999 42.059 -0.198 0.000 0.927 215 L HN 0.343 nan 8.230 nan 0.000 0.446 216 L N -1.181 119.960 121.223 -0.137 0.000 2.095 216 L HA -0.140 4.188 4.340 -0.021 0.000 0.204 216 L C 2.725 179.556 176.870 -0.066 0.000 1.080 216 L CA 1.117 55.904 54.840 -0.089 0.000 0.759 216 L CB -0.619 41.267 42.059 -0.288 0.000 0.914 216 L HN 0.266 nan 8.230 nan 0.000 0.439 217 S N -0.112 115.540 115.700 -0.080 0.000 2.428 217 S HA -0.316 4.141 4.470 -0.021 0.000 0.240 217 S C 1.892 176.441 174.600 -0.085 0.000 1.036 217 S CA 2.151 60.307 58.200 -0.073 0.000 1.009 217 S CB -0.187 62.980 63.200 -0.056 0.000 0.803 217 S HN 0.541 nan 8.310 nan 0.000 0.486 218 E N -0.837 119.313 120.200 -0.084 0.000 2.122 218 E HA -0.033 4.304 4.350 -0.021 0.000 0.190 218 E C 1.653 178.105 176.600 -0.246 0.000 0.977 218 E CA 0.681 57.013 56.400 -0.114 0.000 0.820 218 E CB 0.075 29.737 29.700 -0.063 0.000 0.770 218 E HN 0.340 nan 8.360 nan 0.000 0.462 219 K N -0.269 119.910 120.400 -0.368 0.000 2.436 219 K HA 0.116 4.423 4.320 -0.021 0.000 0.198 219 K C 0.258 176.437 176.600 -0.702 0.000 1.174 219 K CA 0.096 55.850 56.287 -0.889 0.000 0.951 219 K CB 0.798 32.228 32.500 -1.784 0.000 1.040 219 K HN -0.000 nan 8.250 nan 0.000 0.536 220 Q N 1.643 121.254 119.800 -0.315 0.000 2.506 220 Q HA 0.186 4.514 4.340 -0.021 0.000 0.242 220 Q C -2.207 173.748 176.000 -0.075 0.000 1.060 220 Q CA -2.031 53.703 55.803 -0.114 0.000 0.826 220 Q CB 1.615 30.348 28.738 -0.009 0.000 1.169 220 Q HN -0.166 nan 8.270 nan 0.000 0.521 221 P HA -0.294 nan 4.420 nan 0.000 0.218 221 P C 1.024 178.307 177.300 -0.029 0.000 1.154 221 P CA 1.885 64.961 63.100 -0.040 0.000 0.872 221 P CB 0.194 31.881 31.700 -0.020 0.000 0.790 222 S N -0.932 114.759 115.700 -0.016 0.000 2.469 222 S HA -0.110 4.347 4.470 -0.021 0.000 0.238 222 S C 1.223 175.807 174.600 -0.027 0.000 0.998 222 S CA 0.687 58.880 58.200 -0.011 0.000 0.957 222 S CB -1.354 61.849 63.200 0.006 0.000 0.764 222 S HN 0.126 nan 8.310 nan 0.000 0.514 223 L N -0.432 120.758 121.223 -0.055 0.000 4.001 223 L HA -0.232 4.095 4.340 -0.021 0.000 0.413 223 L C -0.417 176.396 176.870 -0.096 0.000 1.185 223 L CA 0.603 55.391 54.840 -0.087 0.000 0.963 223 L CB -2.230 39.795 42.059 -0.056 0.000 1.976 223 L HN 0.571 nan 8.230 nan 0.000 0.939 224 Q N -0.905 118.847 119.800 -0.082 0.000 2.347 224 Q HA 0.599 4.926 4.340 -0.021 0.000 0.271 224 Q C -0.626 175.368 176.000 -0.009 0.000 1.064 224 Q CA -0.787 55.006 55.803 -0.017 0.000 0.800 224 Q CB 2.021 30.783 28.738 0.041 0.000 1.304 224 Q HN 0.022 nan 8.270 nan 0.000 0.438 225 F N 0.530 120.540 119.950 0.100 0.000 2.410 225 F HA 0.199 4.721 4.527 -0.008 0.000 0.334 225 F C 0.476 176.344 175.800 0.113 0.000 1.134 225 F CA -0.494 57.587 58.000 0.134 0.000 1.227 225 F CB 0.711 39.778 39.000 0.110 0.000 1.194 225 F HN 0.192 nan 8.300 nan 0.000 0.571 226 V N 1.393 121.519 119.914 0.355 0.000 2.607 226 V HA 0.283 4.390 4.120 -0.021 0.000 0.289 226 V C 0.232 176.444 176.094 0.196 0.000 1.053 226 V CA -0.583 61.847 62.300 0.217 0.000 0.996 226 V CB 1.404 33.336 31.823 0.182 0.000 0.995 226 V HN 0.879 nan 8.190 nan 0.000 0.476 227 T N 2.188 116.819 114.554 0.129 0.000 2.945 227 T HA 0.437 4.774 4.350 -0.021 0.000 0.286 227 T C -2.063 172.680 174.700 0.072 0.000 1.025 227 T CA -2.109 60.047 62.100 0.093 0.000 1.039 227 T CB 1.941 70.852 68.868 0.071 0.000 1.068 227 T HN 0.373 nan 8.240 nan 0.000 0.497 228 P HA -0.046 nan 4.420 nan 0.000 0.218 228 P C 1.395 178.719 177.300 0.040 0.000 1.149 228 P CA 0.800 63.928 63.100 0.046 0.000 0.817 228 P CB 0.167 31.889 31.700 0.035 0.000 0.785 229 E N 0.076 120.300 120.200 0.039 0.000 2.051 229 E HA -0.253 4.084 4.350 -0.021 0.000 0.192 229 E C 1.946 178.567 176.600 0.036 0.000 0.991 229 E CA 1.246 57.667 56.400 0.035 0.000 0.799 229 E CB -0.302 29.418 29.700 0.034 0.000 0.748 229 E HN 0.250 nan 8.360 nan 0.000 0.449 230 Q N 0.251 120.076 119.800 0.042 0.000 2.084 230 Q HA -0.148 4.179 4.340 -0.021 0.000 0.202 230 Q C 2.476 178.500 176.000 0.039 0.000 0.978 230 Q CA 1.540 57.366 55.803 0.039 0.000 0.844 230 Q CB -0.119 28.646 28.738 0.044 0.000 0.898 230 Q HN 0.374 nan 8.270 nan 0.000 0.426 231 L N -0.108 121.141 121.223 0.044 0.000 2.083 231 L HA -0.129 4.198 4.340 -0.021 0.000 0.209 231 L C 2.382 179.276 176.870 0.040 0.000 1.083 231 L CA 1.073 55.937 54.840 0.041 0.000 0.752 231 L CB -0.799 41.285 42.059 0.042 0.000 0.899 231 L HN 0.361 nan 8.230 nan 0.000 0.433 232 G N -0.231 108.591 108.800 0.036 0.000 2.402 232 G HA2 -0.176 3.771 3.960 -0.021 0.000 0.216 232 G HA3 -0.176 3.771 3.960 -0.021 0.000 0.216 232 G C 1.597 176.521 174.900 0.039 0.000 1.162 232 G CA 0.682 45.800 45.100 0.030 0.000 0.777 232 G HN 0.476 nan 8.290 nan 0.000 0.539 233 G N 0.109 108.934 108.800 0.042 0.000 2.432 233 G HA2 -0.112 3.835 3.960 -0.021 0.000 0.219 233 G HA3 -0.112 3.835 3.960 -0.021 0.000 0.219 233 G C 1.806 176.760 174.900 0.091 0.000 1.135 233 G CA 1.697 46.829 45.100 0.054 0.000 0.767 233 G HN 0.389 nan 8.290 nan 0.000 0.550 234 T N 1.499 116.104 114.554 0.084 0.000 2.812 234 T HA 0.090 4.427 4.350 -0.021 0.000 0.264 234 T C 2.836 177.622 174.700 0.142 0.000 1.042 234 T CA 1.295 63.470 62.100 0.125 0.000 1.140 234 T CB -0.305 68.610 68.868 0.079 0.000 0.870 234 T HN 0.349 nan 8.240 nan 0.000 0.445 235 A N 0.976 123.845 122.820 0.082 0.000 1.933 235 A HA -0.035 4.272 4.320 -0.021 0.000 0.218 235 A C 2.556 180.173 177.584 0.055 0.000 1.175 235 A CA 1.178 53.248 52.037 0.055 0.000 0.628 235 A CB -0.983 18.036 19.000 0.033 0.000 0.814 235 A HN 0.348 nan 8.150 nan 0.000 0.444 236 V N -1.154 118.803 119.914 0.073 0.000 2.358 236 V HA -0.223 3.884 4.120 -0.021 0.000 0.246 236 V C 2.263 178.416 176.094 0.099 0.000 1.047 236 V CA 2.091 64.433 62.300 0.069 0.000 1.035 236 V CB -0.886 30.976 31.823 0.065 0.000 0.658 236 V HN 0.675 nan 8.190 nan 0.000 0.452 237 F N 0.511 120.466 119.950 0.009 0.000 2.134 237 F HA -0.154 4.361 4.527 -0.021 0.000 0.299 237 F C 2.016 177.824 175.800 0.013 0.000 1.097 237 F CA 1.612 59.618 58.000 0.010 0.000 1.264 237 F CB -0.387 38.616 39.000 0.005 0.000 1.001 237 F HN 0.032 nan 8.300 nan 0.000 0.479 238 L N 0.022 121.133 121.223 -0.186 0.000 2.131 238 L HA -0.179 4.148 4.340 -0.021 0.000 0.210 238 L C 2.603 179.340 176.870 -0.222 0.000 1.092 238 L CA 1.157 55.828 54.840 -0.281 0.000 0.759 238 L CB -1.053 40.960 42.059 -0.077 0.000 0.903 238 L HN 0.297 nan 8.230 nan 0.000 0.435 239 A N -0.562 122.194 122.820 -0.107 0.000 2.169 239 A HA 0.016 4.323 4.320 -0.021 0.000 0.212 239 A C 1.460 179.048 177.584 0.007 0.000 1.153 239 A CA 0.532 52.557 52.037 -0.020 0.000 0.756 239 A CB -0.298 18.725 19.000 0.038 0.000 0.813 239 A HN 0.450 nan 8.150 nan 0.000 0.471 240 S N -0.099 115.550 115.700 -0.086 0.000 2.608 240 S HA 0.120 4.577 4.470 -0.021 0.000 0.261 240 S C 0.278 174.842 174.600 -0.059 0.000 1.314 240 S CA 0.060 58.229 58.200 -0.052 0.000 0.992 240 S CB 0.538 63.704 63.200 -0.057 0.000 0.935 240 S HN 0.305 nan 8.310 nan 0.000 0.564 241 D N 0.961 121.359 120.400 -0.004 0.000 2.269 241 D HA 0.057 4.684 4.640 -0.021 0.000 0.208 241 D C 2.007 178.286 176.300 -0.035 0.000 0.963 241 D CA 1.251 55.258 54.000 0.011 0.000 0.864 241 D CB -0.670 40.151 40.800 0.035 0.000 0.936 241 D HN 0.709 nan 8.370 nan 0.000 0.505 242 A N 0.743 123.532 122.820 -0.051 0.000 2.125 242 A HA 0.068 4.375 4.320 -0.021 0.000 0.219 242 A C 1.962 179.473 177.584 -0.122 0.000 1.156 242 A CA 1.407 53.430 52.037 -0.023 0.000 0.671 242 A CB -0.133 18.925 19.000 0.098 0.000 0.794 242 A HN 0.188 nan 8.150 nan 0.000 0.459 243 A N -1.069 121.576 122.820 -0.291 0.000 2.460 243 A HA 0.630 4.937 4.320 -0.021 0.000 0.258 243 A C 1.813 179.282 177.584 -0.192 0.000 1.300 243 A CA 0.819 52.643 52.037 -0.355 0.000 0.913 243 A CB -0.549 18.039 19.000 -0.687 0.000 1.031 243 A HN 0.753 nan 8.150 nan 0.000 0.512 244 A N -0.471 122.280 122.820 -0.116 0.000 1.940 244 A HA -0.152 4.156 4.320 -0.021 0.000 0.219 244 A C 1.765 179.301 177.584 -0.081 0.000 1.176 244 A CA 1.383 53.368 52.037 -0.087 0.000 0.631 244 A CB -0.177 18.801 19.000 -0.036 0.000 0.814 244 A HN 0.391 nan 8.150 nan 0.000 0.446 245 Q N -0.591 119.172 119.800 -0.061 0.000 2.246 245 Q HA 0.326 4.653 4.340 -0.021 0.000 0.202 245 Q C -0.385 175.588 176.000 -0.045 0.000 0.883 245 Q CA 0.186 55.962 55.803 -0.045 0.000 0.952 245 Q CB 0.095 28.819 28.738 -0.024 0.000 1.078 245 Q HN 0.681 nan 8.270 nan 0.000 0.493 246 I N 0.822 121.353 120.570 -0.065 0.000 2.307 246 I HA 0.252 4.409 4.170 -0.021 0.000 0.289 246 I C -0.042 176.034 176.117 -0.068 0.000 1.021 246 I CA -0.157 61.112 61.300 -0.050 0.000 1.224 246 I CB 1.325 39.293 38.000 -0.053 0.000 1.376 246 I HN -0.223 nan 8.210 nan 0.000 0.470 247 T N 3.460 117.981 114.554 -0.055 0.000 3.012 247 T HA 0.515 4.852 4.350 -0.021 0.000 0.330 247 T C 0.277 174.945 174.700 -0.054 0.000 1.321 247 T CA 0.297 62.359 62.100 -0.064 0.000 1.067 247 T CB 1.430 70.252 68.868 -0.077 0.000 1.235 247 T HN 0.914 nan 8.240 nan 0.000 0.479 248 G N 2.162 110.928 108.800 -0.056 0.000 2.147 248 G HA2 -0.156 3.792 3.960 -0.021 0.000 0.244 248 G HA3 -0.156 3.792 3.960 -0.021 0.000 0.244 248 G C 0.236 175.110 174.900 -0.043 0.000 1.005 248 G CA 0.751 45.818 45.100 -0.055 0.000 0.713 248 G HN 1.074 nan 8.290 nan 0.000 0.515 249 T N -0.685 113.847 114.554 -0.036 0.000 2.858 249 T HA 0.796 5.133 4.350 -0.021 0.000 0.285 249 T C 0.327 175.008 174.700 -0.031 0.000 1.052 249 T CA 0.764 62.846 62.100 -0.031 0.000 1.009 249 T CB 1.630 70.486 68.868 -0.020 0.000 1.241 249 T HN 1.010 nan 8.240 nan 0.000 0.542 250 T N -0.349 114.184 114.554 -0.035 0.000 2.888 250 T HA 0.736 5.073 4.350 -0.021 0.000 0.284 250 T C -0.920 173.762 174.700 -0.030 0.000 1.017 250 T CA -0.665 61.408 62.100 -0.044 0.000 1.022 250 T CB 1.321 70.145 68.868 -0.074 0.000 1.013 250 T HN 0.354 nan 8.240 nan 0.000 0.465 251 V N 2.762 122.661 119.914 -0.026 0.000 2.376 251 V HA 0.418 4.525 4.120 -0.021 0.000 0.287 251 V C 0.033 176.104 176.094 -0.038 0.000 1.015 251 V CA -0.758 61.536 62.300 -0.010 0.000 0.834 251 V CB 1.520 33.362 31.823 0.032 0.000 1.001 251 V HN 1.097 nan 8.190 nan 0.000 0.428 252 S N 3.966 119.635 115.700 -0.053 0.000 2.489 252 S HA 0.467 4.924 4.470 -0.021 0.000 0.277 252 S C 0.009 174.577 174.600 -0.053 0.000 1.230 252 S CA -0.406 57.747 58.200 -0.080 0.000 1.053 252 S CB 1.315 64.458 63.200 -0.095 0.000 0.955 252 S HN 0.488 nan 8.310 nan 0.000 0.488 253 V N 4.066 123.947 119.914 -0.056 0.000 2.260 253 V HA 0.286 4.393 4.120 -0.021 0.000 0.263 253 V C -0.337 175.745 176.094 -0.020 0.000 1.036 253 V CA -0.632 61.656 62.300 -0.020 0.000 0.874 253 V CB 0.428 32.250 31.823 -0.002 0.000 1.116 253 V HN 0.966 nan 8.190 nan 0.000 0.454 254 D N 1.070 121.465 120.400 -0.009 0.000 2.556 254 D HA 0.207 4.834 4.640 -0.021 0.000 0.237 254 D C 1.344 177.707 176.300 0.106 0.000 1.296 254 D CA 0.263 54.283 54.000 0.033 0.000 0.807 254 D CB 0.464 41.238 40.800 -0.044 0.000 1.084 254 D HN 0.570 nan 8.370 nan 0.000 0.510 255 G N 0.314 109.154 108.800 0.067 0.000 2.258 255 G HA2 -0.025 3.922 3.960 -0.021 0.000 0.274 255 G HA3 -0.025 3.922 3.960 -0.021 0.000 0.274 255 G C 1.241 176.174 174.900 0.055 0.000 1.021 255 G CA 0.666 45.800 45.100 0.057 0.000 0.798 255 G HN 1.472 nan 8.290 nan 0.000 0.507 256 G N -2.173 106.666 108.800 0.065 0.000 2.175 256 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.244 256 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.244 256 G C 1.289 176.258 174.900 0.115 0.000 0.982 256 G CA 0.975 46.112 45.100 0.062 0.000 0.641 256 G HN 1.271 nan 8.290 nan 0.000 0.527 257 W N 2.217 123.461 121.300 -0.092 0.000 2.290 257 W HA -0.250 4.410 4.660 0.000 0.000 0.328 257 W C 2.280 178.739 176.519 -0.100 0.000 1.272 257 W CA 3.669 60.939 57.345 -0.124 0.000 1.262 257 W CB -1.168 28.170 29.460 -0.204 0.000 1.151 257 W HN 0.692 nan 8.180 nan 0.000 0.473 258 T N -1.486 113.233 114.554 0.274 0.000 3.129 258 T HA 0.344 4.681 4.350 -0.021 0.000 0.251 258 T C 1.774 176.524 174.700 0.083 0.000 1.117 258 T CA 0.778 62.968 62.100 0.150 0.000 1.034 258 T CB -0.319 68.544 68.868 -0.008 0.000 0.968 258 T HN 0.125 nan 8.240 nan 0.000 0.526 259 A N 2.156 125.019 122.820 0.071 0.000 2.066 259 A HA 0.179 4.486 4.320 -0.021 0.000 0.218 259 A C 1.549 179.154 177.584 0.035 0.000 1.157 259 A CA 0.226 52.286 52.037 0.039 0.000 0.670 259 A CB -0.293 18.723 19.000 0.028 0.000 0.804 259 A HN 0.785 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.526 120.500 0.043 0.000 2.786 260 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 260 R CA 0.000 56.117 56.100 0.028 0.000 0.921 260 R CB 0.000 30.305 30.300 0.008 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535