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 3ixb_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAKAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.442 177.584 -0.237 0.000 1.274 4 A CA 0.000 51.879 52.037 -0.263 0.000 0.836 4 A CB 0.000 18.779 19.000 -0.368 0.000 0.831 5 P HA 0.083 nan 4.420 nan 0.000 0.265 5 P C 0.773 177.965 177.300 -0.181 0.000 1.187 5 P CA -0.087 62.879 63.100 -0.224 0.000 0.766 5 P CB 0.601 32.130 31.700 -0.285 0.000 0.820 6 Q N 2.717 122.453 119.800 -0.108 0.000 2.152 6 Q HA -0.277 4.066 4.340 0.005 0.000 0.206 6 Q C 1.747 177.699 176.000 -0.081 0.000 0.985 6 Q CA 2.323 58.085 55.803 -0.069 0.000 0.863 6 Q CB -0.036 28.677 28.738 -0.042 0.000 0.904 6 Q HN 0.702 nan 8.270 nan 0.000 0.422 7 Q N -0.741 118.985 119.800 -0.122 0.000 2.124 7 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 7 Q C 2.085 177.989 176.000 -0.160 0.000 0.977 7 Q CA 1.628 57.352 55.803 -0.131 0.000 0.850 7 Q CB -0.394 28.255 28.738 -0.148 0.000 0.901 7 Q HN 0.436 nan 8.270 nan 0.000 0.429 8 I N 1.273 121.705 120.570 -0.230 0.000 2.233 8 I HA -0.205 3.968 4.170 0.005 0.000 0.243 8 I C 1.858 177.942 176.117 -0.054 0.000 1.093 8 I CA 0.825 62.009 61.300 -0.194 0.000 1.380 8 I CB -0.450 37.383 38.000 -0.278 0.000 1.067 8 I HN 0.239 nan 8.210 nan 0.000 0.413 9 N N 0.917 119.630 118.700 0.022 0.000 2.104 9 N HA -0.240 4.503 4.740 0.005 0.000 0.190 9 N C 1.506 177.065 175.510 0.082 0.000 1.024 9 N CA 1.705 54.831 53.050 0.126 0.000 0.853 9 N CB -0.519 38.023 38.487 0.091 0.000 1.008 9 N HN 0.371 nan 8.380 nan 0.000 0.424 10 D N 0.341 120.762 120.400 0.035 0.000 2.084 10 D HA -0.090 4.553 4.640 0.005 0.000 0.194 10 D C 1.872 178.194 176.300 0.037 0.000 0.990 10 D CA 0.582 54.613 54.000 0.050 0.000 0.826 10 D CB -0.221 40.587 40.800 0.013 0.000 0.971 10 D HN 0.115 nan 8.370 nan 0.000 0.453 11 I N -0.232 120.328 120.570 -0.016 0.000 2.315 11 I HA -0.142 4.031 4.170 0.005 0.000 0.248 11 I C 2.096 178.195 176.117 -0.031 0.000 1.117 11 I CA 0.764 62.047 61.300 -0.028 0.000 1.404 11 I CB -0.133 37.836 38.000 -0.051 0.000 1.071 11 I HN -0.033 nan 8.210 nan 0.000 0.419 12 V N 0.082 119.949 119.914 -0.078 0.000 2.307 12 V HA -0.309 3.814 4.120 0.005 0.000 0.245 12 V C 2.538 178.689 176.094 0.094 0.000 1.045 12 V CA 2.236 64.460 62.300 -0.127 0.000 1.024 12 V CB -1.053 30.419 31.823 -0.585 0.000 0.651 12 V HN 0.522 nan 8.190 nan 0.000 0.449 13 H N 0.786 119.886 119.070 0.049 0.000 2.353 13 H HA -0.074 4.485 4.556 0.005 0.000 0.300 13 H C 2.407 177.788 175.328 0.088 0.000 1.090 13 H CA 1.834 57.970 56.048 0.146 0.000 1.327 13 H CB -0.096 29.739 29.762 0.123 0.000 1.383 13 H HN 0.263 nan 8.280 nan 0.000 0.508 14 R N -1.107 119.386 120.500 -0.010 0.000 2.189 14 R HA -0.020 4.323 4.340 0.005 0.000 0.218 14 R C 1.552 177.815 176.300 -0.063 0.000 1.074 14 R CA 1.503 57.550 56.100 -0.089 0.000 0.991 14 R CB 0.262 30.536 30.300 -0.043 0.000 0.883 14 R HN 0.349 nan 8.270 nan 0.000 0.457 15 T N 0.310 114.846 114.554 -0.030 0.000 3.044 15 T HA 0.122 4.475 4.350 0.005 0.000 0.237 15 T C 1.738 176.396 174.700 -0.069 0.000 1.001 15 T CA 0.195 62.277 62.100 -0.031 0.000 1.160 15 T CB 0.208 69.074 68.868 -0.004 0.000 0.889 15 T HN -0.046 nan 8.240 nan 0.000 0.442 16 I N 2.211 122.728 120.570 -0.088 0.000 2.286 16 I HA -0.059 4.114 4.170 0.005 0.000 0.245 16 I C 2.563 178.447 176.117 -0.387 0.000 1.104 16 I CA 1.354 62.494 61.300 -0.267 0.000 1.397 16 I CB -1.799 35.956 38.000 -0.408 0.000 1.072 16 I HN 0.254 nan 8.210 nan 0.000 0.417 17 T N 2.178 116.634 114.554 -0.163 0.000 2.708 17 T HA -0.076 4.277 4.350 0.005 0.000 0.266 17 T C -0.290 174.318 174.700 -0.154 0.000 1.037 17 T CA 1.584 63.622 62.100 -0.103 0.000 1.146 17 T CB -1.316 67.727 68.868 0.291 0.000 0.865 17 T HN 0.239 nan 8.240 nan 0.000 0.435 18 P HA 0.037 nan 4.420 nan 0.000 0.219 18 P C 1.624 178.844 177.300 -0.133 0.000 1.150 18 P CA 0.380 63.413 63.100 -0.112 0.000 0.814 18 P CB -0.162 31.485 31.700 -0.090 0.000 0.787 19 L N -0.430 120.695 121.223 -0.163 0.000 2.012 19 L HA -0.176 4.168 4.340 0.005 0.000 0.210 19 L C 2.144 178.858 176.870 -0.259 0.000 1.073 19 L CA 1.865 56.595 54.840 -0.182 0.000 0.748 19 L CB -1.162 40.788 42.059 -0.182 0.000 0.891 19 L HN -0.133 nan 8.230 nan 0.000 0.431 20 I N -0.595 119.780 120.570 -0.325 0.000 2.208 20 I HA -0.248 3.925 4.170 0.005 0.000 0.245 20 I C 2.422 178.417 176.117 -0.202 0.000 1.097 20 I CA 1.109 62.215 61.300 -0.323 0.000 1.363 20 I CB -0.436 37.318 38.000 -0.409 0.000 1.051 20 I HN 0.321 nan 8.210 nan 0.000 0.413 21 E N 0.551 120.661 120.200 -0.151 0.000 2.072 21 E HA -0.231 4.123 4.350 0.005 0.000 0.191 21 E C 2.175 178.724 176.600 -0.085 0.000 0.985 21 E CA 1.199 57.544 56.400 -0.092 0.000 0.801 21 E CB -0.321 29.341 29.700 -0.063 0.000 0.750 21 E HN 0.580 nan 8.360 nan 0.000 0.452 22 Q N 0.149 119.893 119.800 -0.094 0.000 2.124 22 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 22 Q C 1.837 177.794 176.000 -0.071 0.000 0.977 22 Q CA 1.108 56.869 55.803 -0.070 0.000 0.850 22 Q CB 0.115 28.816 28.738 -0.061 0.000 0.901 22 Q HN 0.162 nan 8.270 nan 0.000 0.429 23 Q N -0.010 119.717 119.800 -0.121 0.000 2.319 23 Q HA 0.083 4.426 4.340 0.005 0.000 0.202 23 Q C -0.393 175.546 176.000 -0.102 0.000 0.896 23 Q CA 0.158 55.889 55.803 -0.121 0.000 0.942 23 Q CB 0.730 29.303 28.738 -0.274 0.000 1.083 23 Q HN 0.278 nan 8.270 nan 0.000 0.510 24 K N 0.857 121.198 120.400 -0.098 0.000 3.148 24 K HA -0.179 4.144 4.320 0.005 0.000 0.267 24 K C -0.476 176.077 176.600 -0.078 0.000 0.996 24 K CA 0.263 56.506 56.287 -0.074 0.000 0.737 24 K CB -1.960 30.514 32.500 -0.042 0.000 1.308 24 K HN 0.262 nan 8.250 nan 0.000 0.470 25 I N 0.969 121.465 120.570 -0.124 0.000 2.452 25 I HA 0.009 4.183 4.170 0.005 0.000 0.287 25 I C -0.928 175.165 176.117 -0.040 0.000 1.079 25 I CA -1.989 59.254 61.300 -0.096 0.000 1.387 25 I CB 0.734 38.618 38.000 -0.194 0.000 1.404 25 I HN 0.005 nan 8.210 nan 0.000 0.522 26 P HA -0.001 nan 4.420 nan 0.000 0.217 26 P C 0.390 177.746 177.300 0.094 0.000 1.151 26 P CA 0.530 63.624 63.100 -0.010 0.000 0.828 26 P CB 0.317 31.930 31.700 -0.145 0.000 0.788 27 G N -1.249 107.663 108.800 0.188 0.000 2.733 27 G HA2 0.670 4.633 3.960 0.005 0.000 0.297 27 G HA3 0.670 4.633 3.960 0.005 0.000 0.297 27 G C -1.940 173.211 174.900 0.418 0.000 1.422 27 G CA -0.360 44.928 45.100 0.312 0.000 0.942 27 G HN 0.034 nan 8.290 nan 0.000 0.510 28 M N 1.292 121.177 119.600 0.474 0.000 2.413 28 M HA 0.725 5.208 4.480 0.005 0.000 0.287 28 M C -1.394 175.233 176.300 0.545 0.000 1.186 28 M CA -0.500 55.044 55.300 0.406 0.000 0.927 28 M CB 2.264 34.946 32.600 0.135 0.000 1.715 28 M HN 1.044 nan 8.290 nan 0.000 0.478 29 A N 3.432 126.425 122.820 0.288 0.000 2.371 29 A HA 0.878 5.201 4.320 0.005 0.000 0.311 29 A C -1.717 176.070 177.584 0.337 0.000 1.068 29 A CA -0.633 51.621 52.037 0.362 0.000 0.744 29 A CB 1.755 20.914 19.000 0.264 0.000 1.239 29 A HN 0.626 nan 8.150 nan 0.000 0.435 30 V N 1.015 121.254 119.914 0.542 0.000 2.656 30 V HA 0.784 4.908 4.120 0.005 0.000 0.307 30 V C 0.160 176.589 176.094 0.559 0.000 1.051 30 V CA -0.239 62.360 62.300 0.499 0.000 0.893 30 V CB 1.845 33.987 31.823 0.531 0.000 0.999 30 V HN 1.370 nan 8.190 nan 0.000 0.426 31 A N 4.019 127.082 122.820 0.405 0.000 2.331 31 A HA 0.876 5.199 4.320 0.005 0.000 0.320 31 A C -1.035 176.706 177.584 0.262 0.000 1.138 31 A CA -0.549 51.673 52.037 0.308 0.000 0.790 31 A CB 1.688 20.811 19.000 0.205 0.000 1.206 31 A HN 0.656 nan 8.150 nan 0.000 0.470 32 V N 3.441 123.541 119.914 0.310 0.000 2.417 32 V HA 0.344 4.467 4.120 0.005 0.000 0.291 32 V C -0.794 175.427 176.094 0.212 0.000 1.024 32 V CA -0.298 62.158 62.300 0.261 0.000 0.861 32 V CB 1.250 33.256 31.823 0.306 0.000 0.985 32 V HN 0.709 nan 8.190 nan 0.000 0.436 33 I N 5.951 126.598 120.570 0.130 0.000 2.304 33 I HA 0.377 4.550 4.170 0.005 0.000 0.291 33 I C -0.653 175.572 176.117 0.180 0.000 1.018 33 I CA -0.303 61.047 61.300 0.084 0.000 1.260 33 I CB 0.714 38.697 38.000 -0.028 0.000 1.390 33 I HN 0.590 nan 8.210 nan 0.000 0.475 34 Y N 5.284 125.652 120.300 0.113 0.000 2.346 34 Y HA 0.347 4.900 4.550 0.005 0.000 0.332 34 Y C 0.243 176.194 175.900 0.085 0.000 0.985 34 Y CA -0.923 57.240 58.100 0.106 0.000 1.112 34 Y CB 1.219 39.774 38.460 0.159 0.000 1.170 34 Y HN 0.688 nan 8.280 nan 0.000 0.447 35 Q N 4.554 124.086 119.800 -0.446 0.000 2.457 35 Q HA -0.270 4.074 4.340 0.005 0.000 0.283 35 Q C 1.123 177.030 176.000 -0.155 0.000 1.234 35 Q CA 1.238 56.833 55.803 -0.346 0.000 0.877 35 Q CB -1.545 26.944 28.738 -0.415 0.000 1.250 35 Q HN 1.404 nan 8.270 nan 0.000 0.481 36 G N -0.649 108.077 108.800 -0.123 0.000 2.212 36 G HA2 -0.356 3.607 3.960 0.005 0.000 0.266 36 G HA3 -0.356 3.607 3.960 0.005 0.000 0.266 36 G C 0.059 174.900 174.900 -0.097 0.000 0.978 36 G CA 0.805 45.840 45.100 -0.108 0.000 0.632 36 G HN 0.313 nan 8.290 nan 0.000 0.537 37 K N 1.495 121.850 120.400 -0.075 0.000 2.159 37 K HA 0.527 4.850 4.320 0.005 0.000 0.266 37 K C -2.579 173.820 176.600 -0.335 0.000 0.975 37 K CA -1.907 54.271 56.287 -0.181 0.000 0.865 37 K CB 2.473 34.875 32.500 -0.163 0.000 1.087 37 K HN 0.077 nan 8.250 nan 0.000 0.446 38 P HA 0.223 nan 4.420 nan 0.000 0.288 38 P C -1.498 175.159 177.300 -1.072 0.000 1.267 38 P CA -0.401 62.344 63.100 -0.591 0.000 0.815 38 P CB 0.607 32.030 31.700 -0.462 0.000 0.989 39 Y N 1.104 121.115 120.300 -0.482 0.000 2.477 39 Y HA 0.499 5.052 4.550 0.004 0.000 0.347 39 Y C -0.149 175.321 175.900 -0.717 0.000 0.981 39 Y CA -0.559 57.228 58.100 -0.522 0.000 1.033 39 Y CB 1.895 40.226 38.460 -0.215 0.000 1.245 39 Y HN 0.281 nan 8.280 nan 0.000 0.455 40 Y N 1.963 122.044 120.300 -0.365 0.000 2.468 40 Y HA 0.712 5.266 4.550 0.007 0.000 0.342 40 Y C -1.150 174.321 175.900 -0.715 0.000 1.021 40 Y CA -1.651 56.273 58.100 -0.294 0.000 1.079 40 Y CB 1.534 39.922 38.460 -0.120 0.000 1.226 40 Y HN 0.372 nan 8.280 nan 0.000 0.460 41 F N 0.198 120.251 119.950 0.171 0.000 2.574 41 F HA 0.638 5.168 4.527 0.005 0.000 0.313 41 F C -0.355 175.346 175.800 -0.165 0.000 1.130 41 F CA -0.986 56.934 58.000 -0.134 0.000 0.936 41 F CB 2.331 41.257 39.000 -0.124 0.000 1.219 41 F HN 0.397 nan 8.300 nan 0.000 0.445 42 T N -1.331 113.052 114.554 -0.286 0.000 2.900 42 T HA 0.682 5.035 4.350 0.005 0.000 0.295 42 T C -1.531 173.034 174.700 -0.225 0.000 1.044 42 T CA -0.754 61.326 62.100 -0.034 0.000 0.995 42 T CB 1.911 70.822 68.868 0.072 0.000 1.072 42 T HN 0.608 nan 8.240 nan 0.000 0.473 43 W N 0.530 121.916 121.300 0.144 0.000 3.138 43 W HA 0.499 5.162 4.660 0.005 0.000 0.331 43 W C 0.769 177.315 176.519 0.045 0.000 1.166 43 W CA -0.263 57.129 57.345 0.077 0.000 1.212 43 W CB 1.832 31.338 29.460 0.075 0.000 1.399 43 W HN 1.406 nan 8.180 nan 0.000 0.514 44 G N 1.608 110.492 108.800 0.139 0.000 2.562 44 G HA2 -0.299 3.664 3.960 0.005 0.000 0.250 44 G HA3 -0.299 3.664 3.960 0.005 0.000 0.250 44 G C -1.573 173.274 174.900 -0.087 0.000 1.269 44 G CA -0.348 44.698 45.100 -0.089 0.000 0.919 44 G HN 0.558 nan 8.290 nan 0.000 0.574 45 Y N 0.320 120.707 120.300 0.145 0.000 2.393 45 Y HA 0.554 5.107 4.550 0.006 0.000 0.341 45 Y C 1.375 177.372 175.900 0.163 0.000 0.988 45 Y CA -0.367 57.808 58.100 0.125 0.000 1.078 45 Y CB 1.989 40.489 38.460 0.066 0.000 1.203 45 Y HN 0.823 nan 8.280 nan 0.000 0.453 46 A N 1.235 124.256 122.820 0.336 0.000 1.929 46 A HA -0.091 4.232 4.320 0.005 0.000 0.216 46 A C 0.356 178.138 177.584 0.330 0.000 1.176 46 A CA 1.534 53.712 52.037 0.235 0.000 0.628 46 A CB -0.005 19.071 19.000 0.126 0.000 0.816 46 A HN 0.678 nan 8.150 nan 0.000 0.444 47 D N -1.235 119.351 120.400 0.310 0.000 2.575 47 D HA 0.416 5.059 4.640 0.005 0.000 0.250 47 D C 0.615 176.964 176.300 0.081 0.000 1.279 47 D CA -0.467 53.728 54.000 0.326 0.000 0.925 47 D CB 0.832 41.815 40.800 0.305 0.000 1.261 47 D HN 0.143 nan 8.370 nan 0.000 0.567 48 I N 2.317 122.928 120.570 0.069 0.000 2.202 48 I HA -0.201 3.972 4.170 0.005 0.000 0.242 48 I C 2.439 178.405 176.117 -0.251 0.000 1.091 48 I CA 1.155 62.341 61.300 -0.190 0.000 1.368 48 I CB -0.069 37.781 38.000 -0.250 0.000 1.058 48 I HN 0.450 nan 8.210 nan 0.000 0.410 49 A N 0.876 123.621 122.820 -0.125 0.000 1.902 49 A HA -0.202 4.121 4.320 0.005 0.000 0.217 49 A C 2.199 179.701 177.584 -0.137 0.000 1.181 49 A CA 1.601 53.562 52.037 -0.128 0.000 0.623 49 A CB -0.410 18.522 19.000 -0.113 0.000 0.818 49 A HN 0.360 nan 8.150 nan 0.000 0.443 50 K N -0.698 119.634 120.400 -0.112 0.000 2.444 50 K HA 0.084 4.407 4.320 0.005 0.000 0.193 50 K C -0.312 176.189 176.600 -0.165 0.000 1.024 50 K CA 0.219 56.452 56.287 -0.089 0.000 1.077 50 K CB 0.074 32.570 32.500 -0.006 0.000 0.833 50 K HN 0.408 nan 8.250 nan 0.000 0.517 51 K N 1.815 121.985 120.400 -0.383 0.000 3.156 51 K HA -0.173 4.150 4.320 0.005 0.000 0.266 51 K C -0.764 175.693 176.600 -0.238 0.000 0.966 51 K CA 0.442 56.294 56.287 -0.724 0.000 0.719 51 K CB -0.857 31.371 32.500 -0.453 0.000 1.333 51 K HN 0.160 nan 8.250 nan 0.000 0.468 52 Q N 0.575 120.330 119.800 -0.076 0.000 2.314 52 Q HA 0.205 4.548 4.340 0.005 0.000 0.257 52 Q C -2.153 174.025 176.000 0.296 0.000 0.975 52 Q CA -2.031 53.842 55.803 0.116 0.000 0.933 52 Q CB 0.918 29.719 28.738 0.106 0.000 1.195 52 Q HN 0.174 nan 8.270 nan 0.000 0.426 53 P HA 0.053 nan 4.420 nan 0.000 0.274 53 P C -0.153 177.277 177.300 0.217 0.000 1.231 53 P CA -0.322 62.953 63.100 0.292 0.000 0.790 53 P CB 0.843 32.651 31.700 0.180 0.000 0.951 54 V N 2.855 122.906 119.914 0.229 0.000 2.599 54 V HA 0.160 4.283 4.120 0.005 0.000 0.300 54 V C 1.285 177.489 176.094 0.183 0.000 1.034 54 V CA 0.880 63.327 62.300 0.246 0.000 1.115 54 V CB -0.035 32.015 31.823 0.378 0.000 0.934 54 V HN 0.875 nan 8.190 nan 0.000 0.485 55 T N 1.295 115.944 114.554 0.158 0.000 2.831 55 T HA 0.367 4.720 4.350 0.005 0.000 0.287 55 T C 0.489 175.237 174.700 0.080 0.000 1.070 55 T CA -0.762 61.390 62.100 0.086 0.000 1.010 55 T CB 1.653 70.543 68.868 0.036 0.000 1.264 55 T HN 0.424 nan 8.240 nan 0.000 0.532 56 Q N -0.374 119.413 119.800 -0.023 0.000 2.364 56 Q HA -0.087 4.256 4.340 0.005 0.000 0.209 56 Q C 1.581 177.523 176.000 -0.096 0.000 0.977 56 Q CA 1.332 57.066 55.803 -0.116 0.000 0.885 56 Q CB -0.196 28.378 28.738 -0.272 0.000 0.941 56 Q HN 0.589 nan 8.270 nan 0.000 0.464 57 Q N -0.723 119.032 119.800 -0.075 0.000 2.356 57 Q HA 0.076 4.419 4.340 0.005 0.000 0.205 57 Q C -0.135 175.840 176.000 -0.041 0.000 0.901 57 Q CA 0.286 56.010 55.803 -0.132 0.000 0.938 57 Q CB 0.894 29.538 28.738 -0.157 0.000 1.081 57 Q HN 0.063 nan 8.270 nan 0.000 0.517 58 T N 1.351 115.940 114.554 0.058 0.000 2.834 58 T HA 0.205 4.558 4.350 0.005 0.000 0.298 58 T C -0.311 174.449 174.700 0.100 0.000 0.966 58 T CA -0.183 61.952 62.100 0.058 0.000 1.141 58 T CB 0.260 69.166 68.868 0.063 0.000 0.905 58 T HN 0.004 nan 8.240 nan 0.000 0.535 59 L N 4.573 125.811 121.223 0.025 0.000 2.290 59 L HA 0.463 4.806 4.340 0.005 0.000 0.284 59 L C -0.289 176.594 176.870 0.022 0.000 1.078 59 L CA 0.107 54.976 54.840 0.047 0.000 0.815 59 L CB 0.103 42.107 42.059 -0.092 0.000 1.162 59 L HN 0.521 nan 8.230 nan 0.000 0.435 60 F N 0.714 120.703 119.950 0.065 0.000 2.492 60 F HA 0.406 4.937 4.527 0.007 0.000 0.327 60 F C 0.600 176.200 175.800 -0.333 0.000 1.079 60 F CA -0.925 57.083 58.000 0.012 0.000 0.967 60 F CB 1.213 40.351 39.000 0.230 0.000 1.169 60 F HN 0.412 nan 8.300 nan 0.000 0.472 61 E N 2.867 122.591 120.200 -0.795 0.000 2.299 61 E HA 0.110 4.463 4.350 0.005 0.000 0.272 61 E C 0.504 177.029 176.600 -0.124 0.000 1.043 61 E CA 0.008 56.088 56.400 -0.534 0.000 0.895 61 E CB 0.756 30.005 29.700 -0.752 0.000 1.011 61 E HN 0.621 nan 8.360 nan 0.000 0.432 62 L N 2.901 124.120 121.223 -0.007 0.000 2.418 62 L HA 0.052 4.395 4.340 0.005 0.000 0.218 62 L C 1.448 178.415 176.870 0.162 0.000 1.125 62 L CA 0.483 55.389 54.840 0.110 0.000 0.835 62 L CB -0.823 41.297 42.059 0.100 0.000 0.953 62 L HN 0.906 nan 8.230 nan 0.000 0.454 63 G N 0.513 109.410 108.800 0.162 0.000 2.596 63 G HA2 -0.387 3.576 3.960 0.005 0.000 0.295 63 G HA3 -0.387 3.576 3.960 0.005 0.000 0.295 63 G C 0.814 175.862 174.900 0.247 0.000 1.240 63 G CA 0.389 45.624 45.100 0.225 0.000 0.985 63 G HN 0.222 nan 8.290 nan 0.000 0.555 64 S N -0.077 115.771 115.700 0.247 0.000 2.547 64 S HA 0.044 4.518 4.470 0.005 0.000 0.235 64 S C 2.358 177.093 174.600 0.225 0.000 0.980 64 S CA 1.204 59.565 58.200 0.268 0.000 0.941 64 S CB -0.068 63.334 63.200 0.336 0.000 0.763 64 S HN 0.744 nan 8.310 nan 0.000 0.532 65 V N 1.764 121.801 119.914 0.204 0.000 2.688 65 V HA -0.166 3.957 4.120 0.005 0.000 0.256 65 V C 2.185 178.407 176.094 0.214 0.000 1.084 65 V CA 1.539 63.945 62.300 0.177 0.000 1.103 65 V CB -0.906 31.047 31.823 0.217 0.000 0.688 65 V HN 0.466 nan 8.190 nan 0.000 0.480 66 S N -0.201 115.639 115.700 0.234 0.000 2.400 66 S HA -0.250 4.223 4.470 0.005 0.000 0.232 66 S C 1.919 176.677 174.600 0.262 0.000 1.025 66 S CA 1.418 59.775 58.200 0.262 0.000 0.993 66 S CB -0.293 62.997 63.200 0.150 0.000 0.808 66 S HN 0.651 nan 8.310 nan 0.000 0.478 67 K N 0.873 121.386 120.400 0.189 0.000 2.211 67 K HA -0.114 4.210 4.320 0.005 0.000 0.204 67 K C 2.483 179.123 176.600 0.066 0.000 1.047 67 K CA 1.613 57.994 56.287 0.157 0.000 0.935 67 K CB -0.510 32.105 32.500 0.192 0.000 0.728 67 K HN 0.637 nan 8.250 nan 0.000 0.452 68 T N -1.181 113.317 114.554 -0.094 0.000 2.821 68 T HA -0.104 4.249 4.350 0.005 0.000 0.267 68 T C 1.764 176.471 174.700 0.012 0.000 1.046 68 T CA 0.827 62.697 62.100 -0.384 0.000 1.139 68 T CB -0.377 67.816 68.868 -1.125 0.000 0.871 68 T HN 0.042 nan 8.240 nan 0.000 0.454 69 F N 2.079 122.071 119.950 0.070 0.000 2.186 69 F HA 0.050 4.581 4.527 0.007 0.000 0.299 69 F C 3.015 178.874 175.800 0.098 0.000 1.090 69 F CA 1.308 59.320 58.000 0.020 0.000 1.307 69 F CB -1.028 37.871 39.000 -0.169 0.000 1.019 69 F HN 0.134 nan 8.300 nan 0.000 0.489 70 T N -0.525 114.228 114.554 0.331 0.000 2.746 70 T HA -0.142 4.211 4.350 0.005 0.000 0.267 70 T C 2.363 177.251 174.700 0.313 0.000 1.039 70 T CA 1.427 63.731 62.100 0.339 0.000 1.142 70 T CB -1.011 68.057 68.868 0.333 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 G N 0.986 109.940 108.800 0.257 0.000 2.421 71 G HA2 -0.172 3.791 3.960 0.005 0.000 0.216 71 G HA3 -0.172 3.791 3.960 0.005 0.000 0.216 71 G C 1.706 176.766 174.900 0.268 0.000 1.171 71 G CA 0.853 46.102 45.100 0.248 0.000 0.775 71 G HN 0.432 nan 8.290 nan 0.000 0.543 72 V N 0.665 120.744 119.914 0.274 0.000 2.407 72 V HA -0.119 4.005 4.120 0.005 0.000 0.248 72 V C 2.692 178.905 176.094 0.198 0.000 1.055 72 V CA 1.572 64.041 62.300 0.280 0.000 1.049 72 V CB -0.386 31.695 31.823 0.431 0.000 0.662 72 V HN 0.343 nan 8.190 nan 0.000 0.455 73 L N 1.274 122.589 121.223 0.152 0.000 2.046 73 L HA -0.045 4.299 4.340 0.005 0.000 0.208 73 L C 2.326 179.202 176.870 0.010 0.000 1.077 73 L CA 2.433 57.280 54.840 0.012 0.000 0.747 73 L CB -1.216 40.760 42.059 -0.138 0.000 0.896 73 L HN 0.271 nan 8.230 nan 0.000 0.432 74 G N -1.182 107.679 108.800 0.102 0.000 2.421 74 G HA2 -0.203 3.760 3.960 0.005 0.000 0.216 74 G HA3 -0.203 3.760 3.960 0.005 0.000 0.216 74 G C 1.534 176.536 174.900 0.170 0.000 1.171 74 G CA 0.552 45.725 45.100 0.123 0.000 0.775 74 G HN 0.586 nan 8.290 nan 0.000 0.543 75 G N 0.650 109.567 108.800 0.195 0.000 2.440 75 G HA2 -0.264 3.699 3.960 0.005 0.000 0.218 75 G HA3 -0.264 3.699 3.960 0.005 0.000 0.218 75 G C 1.453 176.410 174.900 0.094 0.000 1.154 75 G CA 1.430 46.622 45.100 0.153 0.000 0.767 75 G HN 0.518 nan 8.290 nan 0.000 0.552 76 D N 0.430 120.872 120.400 0.071 0.000 2.117 76 D HA 0.050 4.693 4.640 0.005 0.000 0.197 76 D C 2.658 178.961 176.300 0.005 0.000 0.987 76 D CA 1.410 55.429 54.000 0.032 0.000 0.829 76 D CB -0.258 40.551 40.800 0.015 0.000 0.961 76 D HN 0.249 nan 8.370 nan 0.000 0.460 77 A N 0.018 122.829 122.820 -0.016 0.000 1.930 77 A HA -0.090 4.233 4.320 0.005 0.000 0.217 77 A C 2.292 179.870 177.584 -0.010 0.000 1.175 77 A CA 1.068 53.079 52.037 -0.043 0.000 0.627 77 A CB -0.751 18.185 19.000 -0.107 0.000 0.815 77 A HN 0.383 nan 8.150 nan 0.000 0.443 78 I N -0.120 120.465 120.570 0.024 0.000 2.179 78 I HA -0.285 3.888 4.170 0.005 0.000 0.242 78 I C 2.935 179.076 176.117 0.040 0.000 1.088 78 I CA 1.195 62.523 61.300 0.046 0.000 1.357 78 I CB -0.340 37.708 38.000 0.081 0.000 1.051 78 I HN 0.330 nan 8.210 nan 0.000 0.409 79 A N 0.654 123.496 122.820 0.037 0.000 1.972 79 A HA -0.165 4.158 4.320 0.005 0.000 0.219 79 A C 2.313 179.907 177.584 0.017 0.000 1.169 79 A CA 1.319 53.373 52.037 0.029 0.000 0.635 79 A CB -0.558 18.459 19.000 0.028 0.000 0.810 79 A HN 0.337 nan 8.150 nan 0.000 0.446 80 R N -1.256 119.250 120.500 0.010 0.000 2.316 80 R HA 0.110 4.453 4.340 0.005 0.000 0.202 80 R C 1.287 177.593 176.300 0.009 0.000 1.029 80 R CA 0.524 56.625 56.100 0.002 0.000 1.018 80 R CB -0.267 30.026 30.300 -0.011 0.000 0.888 80 R HN 0.699 nan 8.270 nan 0.000 0.471 81 G N 1.026 109.838 108.800 0.020 0.000 2.160 81 G HA2 -0.312 3.651 3.960 0.005 0.000 0.251 81 G HA3 -0.312 3.651 3.960 0.005 0.000 0.251 81 G C 0.470 175.393 174.900 0.038 0.000 1.008 81 G CA 0.593 45.711 45.100 0.030 0.000 0.724 81 G HN 0.462 nan 8.290 nan 0.000 0.514 82 E N -0.746 119.471 120.200 0.028 0.000 2.190 82 E HA 0.275 4.628 4.350 0.005 0.000 0.191 82 E C 1.516 178.158 176.600 0.071 0.000 0.978 82 E CA 1.083 57.503 56.400 0.033 0.000 0.839 82 E CB 0.254 29.948 29.700 -0.010 0.000 0.787 82 E HN 0.894 nan 8.360 nan 0.000 0.473 83 I N -2.377 118.213 120.570 0.033 0.000 3.074 83 I HA 0.505 4.679 4.170 0.005 0.000 0.310 83 I C -1.386 174.783 176.117 0.087 0.000 1.153 83 I CA -1.255 60.061 61.300 0.026 0.000 0.993 83 I CB 2.296 40.136 38.000 -0.268 0.000 1.237 83 I HN -0.339 nan 8.210 nan 0.000 0.443 84 K N 2.800 123.294 120.400 0.157 0.000 2.422 84 K HA 0.503 4.827 4.320 0.005 0.000 0.251 84 K C -0.000 176.681 176.600 0.135 0.000 0.933 84 K CA -0.772 55.596 56.287 0.134 0.000 0.798 84 K CB 2.950 35.534 32.500 0.140 0.000 1.238 84 K HN 0.604 nan 8.250 nan 0.000 0.428 85 L N 0.977 122.257 121.223 0.095 0.000 2.275 85 L HA -0.143 4.200 4.340 0.005 0.000 0.215 85 L C 1.988 178.887 176.870 0.049 0.000 1.119 85 L CA 1.172 56.046 54.840 0.057 0.000 0.790 85 L CB -0.267 41.775 42.059 -0.028 0.000 0.919 85 L HN 0.723 nan 8.230 nan 0.000 0.443 86 S N -2.568 113.174 115.700 0.070 0.000 2.522 86 S HA -0.009 4.464 4.470 0.005 0.000 0.227 86 S C 0.617 175.282 174.600 0.108 0.000 0.986 86 S CA -0.146 58.093 58.200 0.065 0.000 0.929 86 S CB -0.325 62.911 63.200 0.061 0.000 0.769 86 S HN 0.225 nan 8.310 nan 0.000 0.529 87 D N 3.651 124.155 120.400 0.172 0.000 2.345 87 D HA 0.362 5.005 4.640 0.005 0.000 0.247 87 D C -2.640 173.802 176.300 0.238 0.000 1.108 87 D CA -1.778 52.349 54.000 0.212 0.000 0.894 87 D CB 0.830 41.824 40.800 0.324 0.000 1.203 87 D HN 0.122 nan 8.370 nan 0.000 0.430 88 P HA -0.012 nan 4.420 nan 0.000 0.265 88 P C 0.810 178.266 177.300 0.259 0.000 1.187 88 P CA 0.106 63.325 63.100 0.199 0.000 0.766 88 P CB 0.489 32.265 31.700 0.127 0.000 0.820 89 T N 1.024 115.759 114.554 0.302 0.000 2.737 89 T HA -0.153 4.200 4.350 0.005 0.000 0.269 89 T C 1.540 176.378 174.700 0.230 0.000 1.040 89 T CA 2.117 64.400 62.100 0.305 0.000 1.142 89 T CB -0.846 68.207 68.868 0.308 0.000 0.861 89 T HN 0.492 nan 8.240 nan 0.000 0.456 90 T N 1.403 116.042 114.554 0.141 0.000 2.915 90 T HA -0.047 4.307 4.350 0.005 0.000 0.269 90 T C 1.856 176.561 174.700 0.008 0.000 1.071 90 T CA 0.946 63.077 62.100 0.053 0.000 1.132 90 T CB -0.146 68.740 68.868 0.030 0.000 0.878 90 T HN 0.443 nan 8.240 nan 0.000 0.479 91 K N 0.332 120.687 120.400 -0.075 0.000 2.113 91 K HA -0.159 4.165 4.320 0.005 0.000 0.208 91 K C 1.171 177.512 176.600 -0.432 0.000 1.047 91 K CA 1.554 57.638 56.287 -0.337 0.000 0.928 91 K CB -0.122 32.019 32.500 -0.598 0.000 0.716 91 K HN 0.487 nan 8.250 nan 0.000 0.446 92 Y N -2.861 117.480 120.300 0.068 0.000 2.444 92 Y HA 0.123 4.676 4.550 0.005 0.000 0.249 92 Y C 0.251 176.213 175.900 0.103 0.000 1.134 92 Y CA -0.697 57.432 58.100 0.047 0.000 1.261 92 Y CB 0.552 39.014 38.460 0.002 0.000 1.143 92 Y HN 0.113 nan 8.280 nan 0.000 0.523 93 W N 2.869 124.175 121.300 0.009 0.000 2.387 93 W HA 0.419 5.082 4.660 0.005 0.000 0.285 93 W C -2.589 173.883 176.519 -0.078 0.000 1.011 93 W CA -3.752 53.557 57.345 -0.059 0.000 1.576 93 W CB 1.110 30.487 29.460 -0.137 0.000 1.540 93 W HN -0.097 nan 8.180 nan 0.000 0.383 94 P HA -0.201 nan 4.420 nan 0.000 0.220 94 P C 1.521 178.785 177.300 -0.060 0.000 1.148 94 P CA 1.938 65.054 63.100 0.027 0.000 0.803 94 P CB 0.290 32.012 31.700 0.037 0.000 0.782 95 E N -0.430 119.726 120.200 -0.073 0.000 2.418 95 E HA -0.096 4.257 4.350 0.005 0.000 0.197 95 E C 0.722 177.027 176.600 -0.492 0.000 1.026 95 E CA 0.331 56.608 56.400 -0.206 0.000 0.862 95 E CB -0.806 28.853 29.700 -0.069 0.000 0.799 95 E HN 0.245 nan 8.360 nan 0.000 0.518 96 L N 3.302 124.060 121.223 -0.774 0.000 2.395 96 L HA 0.094 4.437 4.340 0.005 0.000 0.268 96 L C 0.711 177.341 176.870 -0.401 0.000 1.223 96 L CA 0.351 54.678 54.840 -0.854 0.000 1.093 96 L CB 0.155 41.473 42.059 -1.235 0.000 1.349 96 L HN 0.014 nan 8.230 nan 0.000 0.427 97 T N -0.168 114.241 114.554 -0.243 0.000 3.040 97 T HA 0.406 4.759 4.350 0.005 0.000 0.250 97 T C 0.860 175.567 174.700 0.012 0.000 1.058 97 T CA 0.221 62.269 62.100 -0.087 0.000 0.988 97 T CB 0.064 68.890 68.868 -0.070 0.000 0.993 97 T HN 0.526 nan 8.240 nan 0.000 0.519 98 A N 2.646 125.503 122.820 0.062 0.000 2.462 98 A HA 0.377 4.700 4.320 0.005 0.000 0.243 98 A C 1.623 179.337 177.584 0.216 0.000 1.076 98 A CA -0.322 51.807 52.037 0.153 0.000 0.773 98 A CB 0.370 19.498 19.000 0.213 0.000 1.010 98 A HN 0.582 nan 8.150 nan 0.000 0.493 99 K N 1.468 121.937 120.400 0.114 0.000 2.209 99 K HA -0.211 4.112 4.320 0.005 0.000 0.204 99 K C 1.338 177.979 176.600 0.068 0.000 1.048 99 K CA 1.549 57.884 56.287 0.080 0.000 0.940 99 K CB -0.064 32.453 32.500 0.029 0.000 0.729 99 K HN 0.805 nan 8.250 nan 0.000 0.451 100 Q N 0.214 120.029 119.800 0.025 0.000 2.436 100 Q HA -0.139 4.205 4.340 0.005 0.000 0.209 100 Q C 0.763 176.670 176.000 -0.155 0.000 0.965 100 Q CA 0.990 56.711 55.803 -0.136 0.000 0.910 100 Q CB -0.353 28.195 28.738 -0.318 0.000 0.980 100 Q HN 0.584 nan 8.270 nan 0.000 0.491 101 W N 1.950 123.311 121.300 0.102 0.000 3.003 101 W HA 0.192 4.855 4.660 0.005 0.000 0.257 101 W C -0.027 176.561 176.519 0.116 0.000 1.308 101 W CA -0.512 56.917 57.345 0.141 0.000 1.529 101 W CB 0.109 29.631 29.460 0.103 0.000 1.115 101 W HN 0.082 nan 8.180 nan 0.000 0.659 102 N N 0.529 119.369 118.700 0.234 0.000 2.452 102 N HA 0.310 5.053 4.740 0.005 0.000 0.266 102 N C 1.020 176.621 175.510 0.152 0.000 1.209 102 N CA 1.004 54.157 53.050 0.172 0.000 0.929 102 N CB 0.476 39.030 38.487 0.113 0.000 1.063 102 N HN 0.163 nan 8.380 nan 0.000 0.472 103 G N 2.088 110.998 108.800 0.184 0.000 2.195 103 G HA2 -0.251 3.712 3.960 0.005 0.000 0.224 103 G HA3 -0.251 3.712 3.960 0.005 0.000 0.224 103 G C 0.086 175.165 174.900 0.298 0.000 0.990 103 G CA -0.554 44.666 45.100 0.200 0.000 0.639 103 G HN 0.512 nan 8.290 nan 0.000 0.514 104 I N 3.085 123.854 120.570 0.331 0.000 2.304 104 I HA 0.423 4.596 4.170 0.005 0.000 0.291 104 I C 1.092 177.503 176.117 0.490 0.000 1.018 104 I CA 0.058 61.640 61.300 0.471 0.000 1.260 104 I CB 1.225 39.451 38.000 0.377 0.000 1.390 104 I HN 0.294 nan 8.210 nan 0.000 0.475 105 T N 2.906 117.757 114.554 0.495 0.000 2.923 105 T HA 0.464 4.817 4.350 0.005 0.000 0.281 105 T C 1.232 176.047 174.700 0.192 0.000 0.995 105 T CA -0.882 61.350 62.100 0.219 0.000 0.985 105 T CB 1.511 70.382 68.868 0.005 0.000 1.114 105 T HN 0.416 nan 8.240 nan 0.000 0.548 106 L N 0.329 121.664 121.223 0.185 0.000 2.079 106 L HA -0.047 4.296 4.340 0.005 0.000 0.210 106 L C 2.572 179.446 176.870 0.007 0.000 1.081 106 L CA 1.010 55.971 54.840 0.202 0.000 0.752 106 L CB -0.835 41.376 42.059 0.254 0.000 0.896 106 L HN 0.612 nan 8.230 nan 0.000 0.433 107 L N -0.237 120.927 121.223 -0.099 0.000 2.013 107 L HA -0.276 4.067 4.340 0.005 0.000 0.212 107 L C 2.404 179.216 176.870 -0.097 0.000 1.073 107 L CA 2.005 56.718 54.840 -0.212 0.000 0.753 107 L CB -0.667 41.278 42.059 -0.191 0.000 0.890 107 L HN 0.245 nan 8.230 nan 0.000 0.432 108 H N -1.080 118.053 119.070 0.106 0.000 2.353 108 H HA -0.143 4.416 4.556 0.005 0.000 0.300 108 H C 2.235 177.567 175.328 0.006 0.000 1.090 108 H CA 1.673 57.779 56.048 0.095 0.000 1.327 108 H CB -0.190 29.654 29.762 0.137 0.000 1.383 108 H HN 0.330 nan 8.280 nan 0.000 0.508 109 L N 0.147 121.460 121.223 0.150 0.000 2.046 109 L HA -0.164 4.179 4.340 0.005 0.000 0.208 109 L C 2.820 179.616 176.870 -0.122 0.000 1.077 109 L CA 0.854 55.750 54.840 0.094 0.000 0.747 109 L CB -0.484 41.699 42.059 0.206 0.000 0.896 109 L HN 0.348 nan 8.230 nan 0.000 0.432 110 A N -0.256 122.311 122.820 -0.422 0.000 2.015 110 A HA -0.147 4.176 4.320 0.005 0.000 0.219 110 A C 2.091 179.261 177.584 -0.689 0.000 1.163 110 A CA 1.971 53.505 52.037 -0.839 0.000 0.646 110 A CB -0.643 17.422 19.000 -1.557 0.000 0.806 110 A HN 0.518 nan 8.150 nan 0.000 0.448 111 T N -6.443 107.815 114.554 -0.493 0.000 3.129 111 T HA 0.326 4.679 4.350 0.005 0.000 0.267 111 T C 0.191 174.658 174.700 -0.389 0.000 1.018 111 T CA 0.178 62.014 62.100 -0.441 0.000 0.903 111 T CB -0.521 68.378 68.868 0.052 0.000 1.067 111 T HN 0.656 nan 8.240 nan 0.000 0.549 112 Y N 0.941 121.227 120.300 -0.024 0.000 4.272 112 Y HA -0.253 4.300 4.550 0.004 0.000 0.232 112 Y C 1.198 177.056 175.900 -0.069 0.000 1.149 112 Y CA 0.515 58.601 58.100 -0.023 0.000 1.961 112 Y CB -3.156 35.307 38.460 0.005 0.000 1.611 112 Y HN 0.609 nan 8.280 nan 0.000 0.682 113 T N -4.410 110.128 114.554 -0.026 0.000 3.215 113 T HA 0.686 5.040 4.350 0.005 0.000 0.271 113 T C 1.434 176.085 174.700 -0.082 0.000 1.012 113 T CA 0.171 62.164 62.100 -0.179 0.000 0.899 113 T CB 0.565 69.056 68.868 -0.628 0.000 1.089 113 T HN 0.499 nan 8.240 nan 0.000 0.552 114 A N 1.284 124.130 122.820 0.043 0.000 2.119 114 A HA 0.568 4.892 4.320 0.005 0.000 0.217 114 A C 1.841 179.491 177.584 0.110 0.000 1.153 114 A CA 0.543 52.597 52.037 0.028 0.000 0.692 114 A CB -0.817 18.204 19.000 0.036 0.000 0.799 114 A HN 1.503 nan 8.150 nan 0.000 0.458 115 G N -2.811 106.125 108.800 0.227 0.000 2.338 115 G HA2 0.398 4.361 3.960 0.005 0.000 0.115 115 G HA3 0.398 4.361 3.960 0.005 0.000 0.115 115 G C 0.982 176.223 174.900 0.568 0.000 1.053 115 G CA 0.308 45.652 45.100 0.406 0.000 0.733 115 G HN 1.995 nan 8.290 nan 0.000 0.482 116 G N -0.934 108.222 108.800 0.593 0.000 2.164 116 G HA2 -0.108 3.855 3.960 0.005 0.000 0.212 116 G HA3 -0.108 3.855 3.960 0.005 0.000 0.212 116 G C 0.475 175.673 174.900 0.497 0.000 1.031 116 G CA 0.041 45.450 45.100 0.515 0.000 0.730 116 G HN 1.351 nan 8.290 nan 0.000 0.501 117 L N 1.661 123.039 121.223 0.257 0.000 2.525 117 L HA 0.222 4.565 4.340 0.005 0.000 0.278 117 L C -0.907 176.047 176.870 0.140 0.000 1.218 117 L CA -1.123 53.669 54.840 -0.080 0.000 0.878 117 L CB 0.362 42.270 42.059 -0.251 0.000 1.127 117 L HN 0.109 nan 8.230 nan 0.000 0.492 118 P HA -0.009 nan 4.420 nan 0.000 0.274 118 P C 0.521 177.893 177.300 0.119 0.000 1.231 118 P CA -0.584 62.628 63.100 0.188 0.000 0.790 118 P CB 1.121 32.966 31.700 0.241 0.000 0.951 119 L N 1.730 123.011 121.223 0.096 0.000 2.021 119 L HA -0.185 4.158 4.340 0.005 0.000 0.215 119 L C 0.844 177.733 176.870 0.031 0.000 1.074 119 L CA 2.093 56.965 54.840 0.053 0.000 0.760 119 L CB -0.872 41.231 42.059 0.075 0.000 0.889 119 L HN 0.442 nan 8.230 nan 0.000 0.433 120 Q N -0.785 119.034 119.800 0.031 0.000 2.342 120 Q HA 0.460 4.803 4.340 0.005 0.000 0.267 120 Q C -0.860 175.100 176.000 -0.068 0.000 1.038 120 Q CA -1.062 54.737 55.803 -0.007 0.000 0.832 120 Q CB 2.460 31.188 28.738 -0.017 0.000 1.323 120 Q HN -0.046 nan 8.270 nan 0.000 0.448 121 V N 3.470 123.295 119.914 -0.149 0.000 2.572 121 V HA 0.101 4.224 4.120 0.005 0.000 0.291 121 V C -1.967 173.943 176.094 -0.307 0.000 1.039 121 V CA -1.152 60.898 62.300 -0.417 0.000 1.055 121 V CB 0.052 31.660 31.823 -0.358 0.000 0.969 121 V HN 0.649 nan 8.190 nan 0.000 0.482 122 P HA 0.062 nan 4.420 nan 0.000 0.266 122 P C 0.287 177.509 177.300 -0.130 0.000 1.193 122 P CA -0.028 62.971 63.100 -0.169 0.000 0.770 122 P CB 0.510 32.137 31.700 -0.121 0.000 0.836 123 D N 1.273 121.635 120.400 -0.063 0.000 2.221 123 D HA -0.149 4.494 4.640 0.005 0.000 0.204 123 D C 1.344 177.625 176.300 -0.032 0.000 0.982 123 D CA 1.338 55.317 54.000 -0.036 0.000 0.857 123 D CB -0.114 40.679 40.800 -0.011 0.000 0.934 123 D HN 0.481 nan 8.370 nan 0.000 0.475 124 E N -0.386 119.794 120.200 -0.033 0.000 2.268 124 E HA -0.016 4.337 4.350 0.005 0.000 0.195 124 E C 0.263 176.848 176.600 -0.025 0.000 0.995 124 E CA 0.188 56.578 56.400 -0.017 0.000 0.836 124 E CB 0.214 29.913 29.700 -0.002 0.000 0.763 124 E HN 0.055 nan 8.360 nan 0.000 0.491 125 V N 1.839 121.713 119.914 -0.066 0.000 2.405 125 V HA 0.057 4.181 4.120 0.005 0.000 0.264 125 V C 0.801 176.863 176.094 -0.053 0.000 1.048 125 V CA 0.490 62.745 62.300 -0.075 0.000 0.966 125 V CB 0.934 32.635 31.823 -0.204 0.000 1.015 125 V HN 0.157 nan 8.190 nan 0.000 0.477 126 K N 2.210 122.601 120.400 -0.015 0.000 2.509 126 K HA 0.175 4.498 4.320 0.005 0.000 0.205 126 K C 1.018 177.621 176.600 0.005 0.000 1.336 126 K CA 0.299 56.581 56.287 -0.007 0.000 0.912 126 K CB 0.400 32.900 32.500 0.000 0.000 1.568 126 K HN 0.664 nan 8.250 nan 0.000 0.475 127 S N 0.370 116.082 115.700 0.021 0.000 2.624 127 S HA 0.139 4.612 4.470 0.005 0.000 0.263 127 S C 1.087 175.718 174.600 0.052 0.000 1.287 127 S CA -0.441 57.777 58.200 0.030 0.000 0.990 127 S CB 1.565 64.785 63.200 0.034 0.000 0.950 127 S HN 0.093 nan 8.310 nan 0.000 0.561 128 S N 1.459 117.190 115.700 0.051 0.000 2.370 128 S HA -0.147 4.327 4.470 0.005 0.000 0.226 128 S C 2.322 177.006 174.600 0.141 0.000 1.033 128 S CA 1.606 59.855 58.200 0.080 0.000 1.011 128 S CB -0.910 62.322 63.200 0.054 0.000 0.852 128 S HN 0.940 nan 8.310 nan 0.000 0.457 129 S N 2.150 117.916 115.700 0.111 0.000 2.368 129 S HA -0.159 4.314 4.470 0.005 0.000 0.225 129 S C 1.387 176.066 174.600 0.132 0.000 1.030 129 S CA 1.269 59.541 58.200 0.119 0.000 0.999 129 S CB -0.648 62.602 63.200 0.082 0.000 0.844 129 S HN 0.329 nan 8.310 nan 0.000 0.459 130 D N 1.521 121.988 120.400 0.111 0.000 2.123 130 D HA -0.038 4.605 4.640 0.005 0.000 0.196 130 D C 1.860 178.262 176.300 0.171 0.000 0.992 130 D CA 0.859 54.927 54.000 0.112 0.000 0.833 130 D CB -0.511 40.330 40.800 0.067 0.000 0.954 130 D HN 0.314 nan 8.370 nan 0.000 0.455 131 L N 0.379 121.722 121.223 0.200 0.000 2.027 131 L HA -0.087 4.256 4.340 0.005 0.000 0.206 131 L C 2.180 179.360 176.870 0.516 0.000 1.074 131 L CA 1.037 56.067 54.840 0.318 0.000 0.745 131 L CB -0.602 41.637 42.059 0.299 0.000 0.898 131 L HN 0.013 nan 8.230 nan 0.000 0.433 132 L N -0.320 121.189 121.223 0.476 0.000 2.012 132 L HA -0.232 4.111 4.340 0.005 0.000 0.210 132 L C 2.703 179.676 176.870 0.173 0.000 1.073 132 L CA 1.887 56.933 54.840 0.344 0.000 0.748 132 L CB -0.727 41.486 42.059 0.258 0.000 0.891 132 L HN 0.290 nan 8.230 nan 0.000 0.431 133 R N -1.487 119.118 120.500 0.175 0.000 2.091 133 R HA -0.249 4.094 4.340 0.005 0.000 0.238 133 R C 2.377 178.775 176.300 0.164 0.000 1.136 133 R CA 2.045 58.226 56.100 0.134 0.000 0.959 133 R CB -0.594 29.780 30.300 0.124 0.000 0.856 133 R HN 0.477 nan 8.270 nan 0.000 0.437 134 F N 0.263 120.249 119.950 0.061 0.000 2.102 134 F HA -0.220 4.310 4.527 0.005 0.000 0.298 134 F C 1.508 177.352 175.800 0.073 0.000 1.105 134 F CA 1.495 59.497 58.000 0.003 0.000 1.239 134 F CB -0.522 38.395 39.000 -0.139 0.000 0.991 134 F HN -0.002 nan 8.300 nan 0.000 0.474 135 Y N 0.521 120.898 120.300 0.127 0.000 2.242 135 Y HA -0.177 4.376 4.550 0.005 0.000 0.291 135 Y C 2.624 178.680 175.900 0.260 0.000 1.137 135 Y CA 1.477 59.662 58.100 0.141 0.000 1.181 135 Y CB -0.959 37.528 38.460 0.044 0.000 0.989 135 Y HN 0.117 nan 8.280 nan 0.000 0.527 136 Q N 0.048 119.957 119.800 0.182 0.000 2.170 136 Q HA -0.179 4.164 4.340 0.005 0.000 0.203 136 Q C 1.309 177.419 176.000 0.184 0.000 0.976 136 Q CA 1.428 57.319 55.803 0.148 0.000 0.858 136 Q CB -0.474 28.269 28.738 0.008 0.000 0.907 136 Q HN 0.667 nan 8.270 nan 0.000 0.433 137 N N -1.074 117.694 118.700 0.114 0.000 2.325 137 N HA -0.033 4.710 4.740 0.005 0.000 0.182 137 N C -0.126 175.387 175.510 0.004 0.000 1.088 137 N CA -0.419 52.656 53.050 0.041 0.000 0.879 137 N CB 0.258 38.756 38.487 0.019 0.000 0.983 137 N HN 0.152 nan 8.380 nan 0.000 0.471 138 W N 3.204 124.392 121.300 -0.187 0.000 2.322 138 W HA 0.041 4.704 4.660 0.005 0.000 0.328 138 W C -0.579 175.823 176.519 -0.195 0.000 1.395 138 W CA 0.022 57.205 57.345 -0.269 0.000 1.267 138 W CB 0.520 29.774 29.460 -0.342 0.000 1.259 138 W HN -0.053 nan 8.180 nan 0.000 0.560 139 Q N 8.518 127.731 119.800 -0.979 0.000 2.322 139 Q HA 0.334 4.677 4.340 0.005 0.000 0.265 139 Q C -2.078 172.998 176.000 -1.540 0.000 0.985 139 Q CA -2.074 53.085 55.803 -1.073 0.000 0.849 139 Q CB 1.370 29.774 28.738 -0.555 0.000 1.274 139 Q HN 0.393 nan 8.270 nan 0.000 0.449 140 P HA 0.116 nan 4.420 nan 0.000 0.275 140 P C -0.169 176.726 177.300 -0.675 0.000 1.227 140 P CA 0.001 62.411 63.100 -1.148 0.000 0.781 140 P CB 0.986 32.217 31.700 -0.782 0.000 0.906 141 A N 2.944 125.385 122.820 -0.632 0.000 2.016 141 A HA 0.061 4.384 4.320 0.005 0.000 0.217 141 A C 0.420 177.346 177.584 -1.096 0.000 1.162 141 A CA 0.778 52.203 52.037 -1.019 0.000 0.662 141 A CB -0.280 17.706 19.000 -1.690 0.000 0.812 141 A HN 0.590 nan 8.150 nan 0.000 0.450 142 W N -2.943 118.305 121.300 -0.087 0.000 3.075 142 W HA 0.628 5.292 4.660 0.008 0.000 0.334 142 W C -0.003 176.459 176.519 -0.095 0.000 1.243 142 W CA -1.239 56.061 57.345 -0.076 0.000 1.170 142 W CB 0.976 30.406 29.460 -0.050 0.000 1.452 142 W HN 0.141 nan 8.180 nan 0.000 0.572 143 A N 2.501 125.414 122.820 0.155 0.000 2.406 143 A HA 0.525 4.848 4.320 0.005 0.000 0.243 143 A C -2.202 175.393 177.584 0.017 0.000 1.082 143 A CA -0.692 51.374 52.037 0.047 0.000 0.786 143 A CB -0.752 18.274 19.000 0.043 0.000 1.029 143 A HN 0.136 nan 8.150 nan 0.000 0.495 144 P HA 0.308 nan 4.420 nan 0.000 0.272 144 P C 0.760 177.911 177.300 -0.249 0.000 1.223 144 P CA 1.502 64.418 63.100 -0.308 0.000 0.784 144 P CB 0.540 31.950 31.700 -0.484 0.000 0.923 145 G N 1.239 109.836 108.800 -0.339 0.000 2.221 145 G HA2 -0.261 3.702 3.960 0.005 0.000 0.265 145 G HA3 -0.261 3.702 3.960 0.005 0.000 0.265 145 G C 0.631 175.482 174.900 -0.082 0.000 1.041 145 G CA 0.776 45.847 45.100 -0.048 0.000 0.807 145 G HN 0.710 nan 8.290 nan 0.000 0.502 146 T N -5.181 109.269 114.554 -0.173 0.000 3.028 146 T HA 0.430 4.783 4.350 0.005 0.000 0.250 146 T C 0.543 175.078 174.700 -0.274 0.000 0.979 146 T CA 0.813 62.834 62.100 -0.133 0.000 1.004 146 T CB 0.642 69.476 68.868 -0.056 0.000 1.120 146 T HN 0.301 nan 8.240 nan 0.000 0.482 147 Q N 0.879 120.459 119.800 -0.367 0.000 2.372 147 Q HA 0.482 4.825 4.340 0.005 0.000 0.273 147 Q C -1.391 174.388 176.000 -0.369 0.000 1.078 147 Q CA -0.532 54.970 55.803 -0.501 0.000 0.806 147 Q CB 3.139 31.244 28.738 -1.056 0.000 1.332 147 Q HN 0.365 nan 8.270 nan 0.000 0.435 148 R N 2.122 122.447 120.500 -0.293 0.000 2.229 148 R HA 0.515 4.858 4.340 0.005 0.000 0.328 148 R C -1.178 175.094 176.300 -0.047 0.000 1.009 148 R CA -0.572 55.453 56.100 -0.126 0.000 0.864 148 R CB 0.491 30.757 30.300 -0.056 0.000 1.085 148 R HN 0.462 nan 8.270 nan 0.000 0.453 149 L N 6.067 127.334 121.223 0.073 0.000 2.377 149 L HA 0.262 4.605 4.340 0.005 0.000 0.270 149 L C -1.359 175.551 176.870 0.066 0.000 0.991 149 L CA -0.713 54.196 54.840 0.115 0.000 0.851 149 L CB 1.002 43.215 42.059 0.257 0.000 1.218 149 L HN 0.607 nan 8.230 nan 0.000 0.420 150 Y N 4.900 125.065 120.300 -0.224 0.000 2.805 150 Y HA 0.357 4.910 4.550 0.005 0.000 0.331 150 Y C 0.027 175.723 175.900 -0.340 0.000 1.241 150 Y CA 0.936 58.661 58.100 -0.624 0.000 1.546 150 Y CB 0.398 38.581 38.460 -0.463 0.000 1.248 150 Y HN 0.822 nan 8.280 nan 0.000 0.559 151 A N 5.728 128.101 122.820 -0.744 0.000 2.491 151 A HA 0.289 4.612 4.320 0.005 0.000 0.293 151 A C -0.072 177.424 177.584 -0.146 0.000 1.047 151 A CA -0.921 50.976 52.037 -0.234 0.000 0.735 151 A CB 0.807 19.826 19.000 0.032 0.000 1.281 151 A HN 0.798 nan 8.150 nan 0.000 0.398 152 N N 1.209 119.853 118.700 -0.094 0.000 2.166 152 N HA -0.153 4.590 4.740 0.005 0.000 0.186 152 N C 2.027 177.598 175.510 0.102 0.000 1.019 152 N CA 1.956 55.026 53.050 0.034 0.000 0.856 152 N CB -0.131 38.422 38.487 0.111 0.000 0.993 152 N HN 0.840 nan 8.380 nan 0.000 0.426 153 S N -0.980 114.794 115.700 0.125 0.000 2.474 153 S HA 0.021 4.494 4.470 0.005 0.000 0.235 153 S C 2.039 176.819 174.600 0.299 0.000 0.997 153 S CA 0.985 59.329 58.200 0.240 0.000 0.949 153 S CB -0.071 63.278 63.200 0.249 0.000 0.766 153 S HN 0.194 nan 8.310 nan 0.000 0.517 154 S N 1.198 117.020 115.700 0.203 0.000 2.324 154 S HA 0.249 4.722 4.470 0.005 0.000 0.210 154 S C 1.647 176.344 174.600 0.161 0.000 1.027 154 S CA 0.515 58.827 58.200 0.187 0.000 0.945 154 S CB -0.554 62.775 63.200 0.215 0.000 0.908 154 S HN 0.561 nan 8.310 nan 0.000 0.496 155 I N 1.236 121.901 120.570 0.159 0.000 2.493 155 I HA -0.001 4.172 4.170 0.005 0.000 0.254 155 I C 2.135 178.334 176.117 0.136 0.000 1.160 155 I CA 1.167 62.547 61.300 0.133 0.000 1.445 155 I CB -0.610 37.453 38.000 0.105 0.000 1.086 155 I HN 0.477 nan 8.210 nan 0.000 0.433 156 G N 1.053 109.898 108.800 0.076 0.000 2.440 156 G HA2 -0.310 3.653 3.960 0.005 0.000 0.218 156 G HA3 -0.310 3.653 3.960 0.005 0.000 0.218 156 G C 1.546 176.402 174.900 -0.074 0.000 1.154 156 G CA 1.002 46.081 45.100 -0.034 0.000 0.767 156 G HN 0.398 nan 8.290 nan 0.000 0.552 157 L N -0.355 120.874 121.223 0.010 0.000 2.093 157 L HA 0.173 4.517 4.340 0.005 0.000 0.208 157 L C 2.420 179.242 176.870 -0.079 0.000 1.085 157 L CA 1.423 56.205 54.840 -0.098 0.000 0.755 157 L CB -0.706 41.242 42.059 -0.185 0.000 0.904 157 L HN 0.221 nan 8.230 nan 0.000 0.435 158 F N 0.519 120.410 119.950 -0.098 0.000 2.091 158 F HA -0.130 4.401 4.527 0.006 0.000 0.299 158 F C 2.175 177.920 175.800 -0.092 0.000 1.103 158 F CA 1.911 59.857 58.000 -0.090 0.000 1.228 158 F CB -1.035 37.922 39.000 -0.071 0.000 0.984 158 F HN 0.124 nan 8.300 nan 0.000 0.477 159 G N -0.402 108.270 108.800 -0.213 0.000 2.418 159 G HA2 -0.221 3.743 3.960 0.005 0.000 0.217 159 G HA3 -0.221 3.743 3.960 0.005 0.000 0.217 159 G C 1.821 176.586 174.900 -0.225 0.000 1.158 159 G CA 0.929 45.899 45.100 -0.217 0.000 0.771 159 G HN 0.666 nan 8.290 nan 0.000 0.545 160 A N 0.478 123.104 122.820 -0.323 0.000 1.902 160 A HA 0.116 4.439 4.320 0.005 0.000 0.217 160 A C 2.414 179.829 177.584 -0.282 0.000 1.181 160 A CA 1.292 53.153 52.037 -0.294 0.000 0.623 160 A CB -0.331 18.453 19.000 -0.359 0.000 0.818 160 A HN 0.362 nan 8.150 nan 0.000 0.443 161 L N -1.141 119.884 121.223 -0.329 0.000 2.179 161 L HA -0.035 4.309 4.340 0.005 0.000 0.208 161 L C 2.982 179.612 176.870 -0.400 0.000 1.096 161 L CA 0.719 55.376 54.840 -0.306 0.000 0.779 161 L CB -0.580 41.350 42.059 -0.215 0.000 0.922 161 L HN 0.402 nan 8.230 nan 0.000 0.443 162 A N 0.564 123.058 122.820 -0.543 0.000 1.978 162 A HA -0.156 4.168 4.320 0.005 0.000 0.220 162 A C 2.175 179.551 177.584 -0.345 0.000 1.170 162 A CA 1.964 53.649 52.037 -0.586 0.000 0.636 162 A CB -0.728 17.770 19.000 -0.836 0.000 0.810 162 A HN 0.346 nan 8.150 nan 0.000 0.448 163 V N -3.945 115.826 119.914 -0.239 0.000 3.541 163 V HA 0.052 4.176 4.120 0.005 0.000 0.267 163 V C 1.734 177.752 176.094 -0.126 0.000 1.213 163 V CA 0.969 63.170 62.300 -0.165 0.000 1.149 163 V CB -0.437 31.312 31.823 -0.123 0.000 0.822 163 V HN 0.228 nan 8.190 nan 0.000 0.462 164 K N 1.538 121.861 120.400 -0.128 0.000 2.009 164 K HA -0.071 4.253 4.320 0.005 0.000 0.210 164 K C 0.286 176.875 176.600 -0.018 0.000 1.049 164 K CA 2.108 58.357 56.287 -0.064 0.000 0.929 164 K CB -1.903 30.580 32.500 -0.029 0.000 0.714 164 K HN 0.462 nan 8.250 nan 0.000 0.440 165 P HA -0.108 nan 4.420 nan 0.000 0.219 165 P C 1.438 178.733 177.300 -0.008 0.000 1.146 165 P CA 1.474 64.593 63.100 0.032 0.000 0.808 165 P CB -0.064 31.676 31.700 0.065 0.000 0.779 166 S N -1.662 114.014 115.700 -0.041 0.000 2.453 166 S HA 0.067 4.541 4.470 0.005 0.000 0.231 166 S C 1.923 176.495 174.600 -0.048 0.000 1.005 166 S CA 1.048 59.218 58.200 -0.051 0.000 0.949 166 S CB -1.398 61.754 63.200 -0.080 0.000 0.774 166 S HN 0.286 nan 8.310 nan 0.000 0.510 167 G N 0.769 109.541 108.800 -0.046 0.000 2.205 167 G HA2 -0.244 3.719 3.960 0.005 0.000 0.261 167 G HA3 -0.244 3.719 3.960 0.005 0.000 0.261 167 G C 0.030 174.897 174.900 -0.054 0.000 0.980 167 G CA 0.471 45.546 45.100 -0.043 0.000 0.632 167 G HN 0.579 nan 8.290 nan 0.000 0.533 168 L N 1.816 122.996 121.223 -0.071 0.000 2.418 168 L HA 0.537 4.880 4.340 0.005 0.000 0.265 168 L C 1.559 178.380 176.870 -0.081 0.000 1.143 168 L CA -0.143 54.648 54.840 -0.082 0.000 0.809 168 L CB 1.105 43.097 42.059 -0.111 0.000 1.124 168 L HN 0.421 nan 8.230 nan 0.000 0.456 169 S N 0.597 116.254 115.700 -0.072 0.000 2.584 169 S HA 0.013 4.486 4.470 0.005 0.000 0.270 169 S C 0.862 175.428 174.600 -0.056 0.000 1.346 169 S CA -0.383 57.789 58.200 -0.047 0.000 1.018 169 S CB 0.421 63.600 63.200 -0.035 0.000 0.899 169 S HN 0.548 nan 8.310 nan 0.000 0.542 170 F N 1.293 121.151 119.950 -0.153 0.000 2.091 170 F HA -0.130 4.400 4.527 0.005 0.000 0.299 170 F C 2.519 178.206 175.800 -0.188 0.000 1.103 170 F CA 2.317 60.210 58.000 -0.178 0.000 1.228 170 F CB -0.427 38.466 39.000 -0.178 0.000 0.984 170 F HN 0.950 nan 8.300 nan 0.000 0.477 171 E N -0.577 119.602 120.200 -0.035 0.000 2.058 171 E HA -0.257 4.096 4.350 0.005 0.000 0.194 171 E C 2.149 178.607 176.600 -0.238 0.000 0.997 171 E CA 1.403 57.729 56.400 -0.123 0.000 0.801 171 E CB -0.120 29.579 29.700 -0.001 0.000 0.746 171 E HN 0.423 nan 8.360 nan 0.000 0.450 172 Q N -0.184 119.509 119.800 -0.178 0.000 2.123 172 Q HA -0.054 4.289 4.340 0.005 0.000 0.199 172 Q C 2.062 177.911 176.000 -0.251 0.000 0.966 172 Q CA 1.189 56.887 55.803 -0.176 0.000 0.845 172 Q CB -0.235 28.437 28.738 -0.110 0.000 0.907 172 Q HN 0.371 nan 8.270 nan 0.000 0.439 173 A N 0.711 123.348 122.820 -0.304 0.000 1.877 173 A HA -0.208 4.115 4.320 0.005 0.000 0.216 173 A C 2.147 179.451 177.584 -0.468 0.000 1.186 173 A CA 1.845 53.675 52.037 -0.345 0.000 0.620 173 A CB -0.463 18.322 19.000 -0.358 0.000 0.822 173 A HN 0.332 nan 8.150 nan 0.000 0.443 174 M N -0.750 118.436 119.600 -0.690 0.000 2.117 174 M HA -0.153 4.330 4.480 0.005 0.000 0.262 174 M C 2.114 177.846 176.300 -0.947 0.000 1.065 174 M CA 1.710 56.467 55.300 -0.906 0.000 1.114 174 M CB -0.455 31.449 32.600 -1.161 0.000 1.361 174 M HN 0.397 nan 8.290 nan 0.000 0.408 175 Q N -0.633 118.748 119.800 -0.699 0.000 2.050 175 Q HA -0.138 4.206 4.340 0.005 0.000 0.202 175 Q C 2.121 177.959 176.000 -0.269 0.000 0.980 175 Q CA 2.462 58.001 55.803 -0.440 0.000 0.840 175 Q CB -0.786 27.810 28.738 -0.238 0.000 0.898 175 Q HN 0.779 nan 8.270 nan 0.000 0.424 176 T N -2.497 111.914 114.554 -0.239 0.000 3.014 176 T HA 0.062 4.416 4.350 0.005 0.000 0.263 176 T C 1.691 176.310 174.700 -0.135 0.000 1.078 176 T CA 0.454 62.462 62.100 -0.153 0.000 1.135 176 T CB 0.075 68.866 68.868 -0.128 0.000 0.895 176 T HN 0.163 nan 8.240 nan 0.000 0.480 177 R N -0.112 120.280 120.500 -0.179 0.000 2.279 177 R HA 0.390 4.734 4.340 0.005 0.000 0.195 177 R C 1.535 177.787 176.300 -0.080 0.000 0.905 177 R CA 0.237 56.262 56.100 -0.125 0.000 1.044 177 R CB 0.490 30.704 30.300 -0.144 0.000 1.056 177 R HN 0.288 nan 8.270 nan 0.000 0.535 178 V N -0.883 118.958 119.914 -0.122 0.000 3.134 178 V HA 0.038 4.162 4.120 0.005 0.000 0.222 178 V C 1.428 177.619 176.094 0.162 0.000 1.247 178 V CA 0.459 62.777 62.300 0.030 0.000 1.281 178 V CB -0.342 31.493 31.823 0.020 0.000 1.169 178 V HN -0.030 nan 8.190 nan 0.000 0.512 179 F N 1.580 121.471 119.950 -0.099 0.000 2.075 179 F HA -0.142 4.387 4.527 0.005 0.000 0.297 179 F C 2.619 178.339 175.800 -0.133 0.000 1.113 179 F CA 1.504 59.409 58.000 -0.159 0.000 1.218 179 F CB -1.239 37.563 39.000 -0.329 0.000 0.984 179 F HN 0.205 nan 8.300 nan 0.000 0.472 180 Q N -0.199 119.633 119.800 0.054 0.000 2.016 180 Q HA -0.146 4.198 4.340 0.005 0.000 0.200 180 Q C -0.316 175.687 176.000 0.004 0.000 0.978 180 Q CA 1.767 57.562 55.803 -0.014 0.000 0.833 180 Q CB -1.533 27.174 28.738 -0.051 0.000 0.895 180 Q HN 0.268 nan 8.270 nan 0.000 0.427 181 P HA -0.152 nan 4.420 nan 0.000 0.219 181 P C 0.636 177.964 177.300 0.046 0.000 1.146 181 P CA 1.213 64.327 63.100 0.023 0.000 0.808 181 P CB 0.048 31.764 31.700 0.026 0.000 0.779 182 L N -1.462 119.814 121.223 0.089 0.000 2.592 182 L HA 0.154 4.497 4.340 0.005 0.000 0.227 182 L C 0.409 177.324 176.870 0.075 0.000 1.127 182 L CA 0.071 54.979 54.840 0.113 0.000 0.884 182 L CB -0.632 41.563 42.059 0.228 0.000 1.065 182 L HN -0.065 nan 8.230 nan 0.000 0.457 183 K N 0.932 121.351 120.400 0.030 0.000 3.096 183 K HA -0.168 4.155 4.320 0.005 0.000 0.266 183 K C -0.270 176.310 176.600 -0.033 0.000 1.043 183 K CA 0.359 56.638 56.287 -0.013 0.000 0.758 183 K CB -1.799 30.699 32.500 -0.004 0.000 1.260 183 K HN 0.330 nan 8.250 nan 0.000 0.481 184 L N 1.333 122.520 121.223 -0.060 0.000 2.399 184 L HA 0.112 4.455 4.340 0.005 0.000 0.257 184 L C 1.053 177.727 176.870 -0.327 0.000 1.236 184 L CA -0.504 54.240 54.840 -0.161 0.000 1.144 184 L CB 0.029 41.960 42.059 -0.214 0.000 1.379 184 L HN 0.162 nan 8.230 nan 0.000 0.414 185 N N -0.031 118.502 118.700 -0.279 0.000 2.494 185 N HA -0.058 4.685 4.740 0.005 0.000 0.182 185 N C 0.799 175.899 175.510 -0.684 0.000 1.076 185 N CA 0.878 53.656 53.050 -0.452 0.000 0.908 185 N CB 0.156 38.400 38.487 -0.405 0.000 0.967 185 N HN 0.470 nan 8.380 nan 0.000 0.449 186 H N -0.951 117.973 119.070 -0.245 0.000 2.505 186 H HA 0.301 4.860 4.556 0.005 0.000 0.260 186 H C -0.342 174.810 175.328 -0.293 0.000 1.168 186 H CA -0.054 55.915 56.048 -0.132 0.000 0.945 186 H CB 0.254 30.005 29.762 -0.019 0.000 1.800 186 H HN -0.131 nan 8.280 nan 0.000 0.586 187 T N 0.886 115.027 114.554 -0.689 0.000 2.812 187 T HA 0.335 4.688 4.350 0.005 0.000 0.282 187 T C -0.727 173.231 174.700 -1.237 0.000 0.990 187 T CA -0.457 61.093 62.100 -0.917 0.000 0.960 187 T CB 1.352 69.472 68.868 -1.246 0.000 0.948 187 T HN 0.251 nan 8.240 nan 0.000 0.438 188 W N 1.929 122.907 121.300 -0.537 0.000 3.138 188 W HA 0.532 5.196 4.660 0.006 0.000 0.331 188 W C 0.591 176.994 176.519 -0.192 0.000 1.166 188 W CA -0.823 56.362 57.345 -0.266 0.000 1.212 188 W CB 1.132 30.438 29.460 -0.257 0.000 1.399 188 W HN 0.506 nan 8.180 nan 0.000 0.514 189 I N 1.617 122.326 120.570 0.231 0.000 2.480 189 I HA -0.059 4.114 4.170 0.005 0.000 0.251 189 I C 0.365 176.504 176.117 0.037 0.000 1.124 189 I CA 0.921 62.279 61.300 0.098 0.000 1.444 189 I CB -0.030 38.037 38.000 0.112 0.000 1.098 189 I HN 0.279 nan 8.210 nan 0.000 0.428 190 N N 1.148 119.901 118.700 0.089 0.000 2.483 190 N HA 0.245 4.988 4.740 0.005 0.000 0.267 190 N C -0.905 174.486 175.510 -0.198 0.000 0.998 190 N CA -0.233 52.789 53.050 -0.047 0.000 0.918 190 N CB 2.561 41.027 38.487 -0.034 0.000 1.215 190 N HN -0.210 nan 8.380 nan 0.000 0.500 191 V N 4.768 124.473 119.914 -0.347 0.000 2.446 191 V HA 0.125 4.248 4.120 0.005 0.000 0.276 191 V C -1.468 174.272 176.094 -0.591 0.000 1.030 191 V CA -0.818 61.117 62.300 -0.609 0.000 1.033 191 V CB 0.184 31.623 31.823 -0.640 0.000 0.993 191 V HN 0.501 nan 8.190 nan 0.000 0.477 192 P HA 0.289 nan 4.420 nan 0.000 0.276 192 P C -2.333 174.742 177.300 -0.376 0.000 1.252 192 P CA -1.930 60.806 63.100 -0.607 0.000 0.802 192 P CB 0.618 31.830 31.700 -0.815 0.000 1.035 193 P HA -0.186 nan 4.420 nan 0.000 0.216 193 P C 1.452 178.676 177.300 -0.127 0.000 1.150 193 P CA 2.190 65.203 63.100 -0.146 0.000 0.843 193 P CB -0.446 31.192 31.700 -0.102 0.000 0.787 194 A N -0.288 122.447 122.820 -0.141 0.000 2.070 194 A HA -0.179 4.144 4.320 0.005 0.000 0.220 194 A C 1.980 179.517 177.584 -0.078 0.000 1.159 194 A CA 1.403 53.388 52.037 -0.088 0.000 0.656 194 A CB -0.750 18.211 19.000 -0.065 0.000 0.800 194 A HN 0.137 nan 8.150 nan 0.000 0.453 195 E N -0.433 119.676 120.200 -0.151 0.000 2.472 195 E HA -0.021 4.332 4.350 0.005 0.000 0.196 195 E C 1.342 177.893 176.600 -0.083 0.000 1.033 195 E CA 0.118 56.449 56.400 -0.115 0.000 0.886 195 E CB -0.025 29.549 29.700 -0.211 0.000 0.944 195 E HN 0.743 nan 8.360 nan 0.000 0.492 196 E N 1.439 121.592 120.200 -0.078 0.000 2.118 196 E HA -0.223 4.130 4.350 0.005 0.000 0.195 196 E C 1.993 178.600 176.600 0.012 0.000 0.992 196 E CA 1.373 57.763 56.400 -0.015 0.000 0.804 196 E CB -0.139 29.548 29.700 -0.021 0.000 0.741 196 E HN 0.245 nan 8.360 nan 0.000 0.458 197 K N 0.305 120.710 120.400 0.009 0.000 2.362 197 K HA -0.064 4.260 4.320 0.005 0.000 0.200 197 K C 1.244 177.862 176.600 0.030 0.000 1.046 197 K CA 1.115 57.418 56.287 0.026 0.000 0.952 197 K CB 0.094 32.607 32.500 0.022 0.000 0.753 197 K HN -0.020 nan 8.250 nan 0.000 0.466 198 N N -0.126 118.589 118.700 0.024 0.000 2.236 198 N HA -0.042 4.701 4.740 0.005 0.000 0.196 198 N C -0.775 174.765 175.510 0.051 0.000 1.114 198 N CA 0.004 53.068 53.050 0.024 0.000 0.859 198 N CB 0.214 38.702 38.487 0.001 0.000 0.982 198 N HN 0.171 nan 8.380 nan 0.000 0.493 199 Y N 2.900 123.116 120.300 -0.139 0.000 2.486 199 Y HA 0.436 4.989 4.550 0.005 0.000 0.348 199 Y C 0.146 175.936 175.900 -0.182 0.000 1.000 199 Y CA -1.811 56.166 58.100 -0.206 0.000 1.253 199 Y CB -0.358 37.912 38.460 -0.317 0.000 1.140 199 Y HN -0.043 nan 8.280 nan 0.000 0.526 200 A N 6.224 129.090 122.820 0.077 0.000 2.483 200 A HA 0.129 4.452 4.320 0.005 0.000 0.238 200 A C -0.562 177.032 177.584 0.017 0.000 1.070 200 A CA -0.333 51.716 52.037 0.020 0.000 0.770 200 A CB 0.053 18.998 19.000 -0.092 0.000 1.008 200 A HN 0.882 nan 8.150 nan 0.000 0.497 201 W N 0.826 122.135 121.300 0.015 0.000 2.261 201 W HA 0.471 5.134 4.660 0.005 0.000 0.323 201 W C 0.935 177.172 176.519 -0.470 0.000 1.243 201 W CA 0.553 57.716 57.345 -0.304 0.000 1.210 201 W CB 1.018 30.150 29.460 -0.547 0.000 1.149 201 W HN 0.928 nan 8.180 nan 0.000 0.562 202 G N 1.346 109.933 108.800 -0.354 0.000 2.451 202 G HA2 0.505 4.468 3.960 0.005 0.000 0.303 202 G HA3 0.505 4.468 3.960 0.005 0.000 0.303 202 G C -2.139 172.333 174.900 -0.714 0.000 1.166 202 G CA -0.514 44.088 45.100 -0.830 0.000 0.884 202 G HN 0.424 nan 8.290 nan 0.000 0.514 203 Y N -0.260 119.938 120.300 -0.170 0.000 2.326 203 Y HA 0.534 5.087 4.550 0.005 0.000 0.329 203 Y C 0.422 176.304 175.900 -0.030 0.000 0.973 203 Y CA -0.782 57.278 58.100 -0.067 0.000 1.162 203 Y CB 2.203 40.633 38.460 -0.050 0.000 1.147 203 Y HN 0.496 nan 8.280 nan 0.000 0.456 204 R N 2.503 123.053 120.500 0.084 0.000 2.502 204 R HA 0.329 4.672 4.340 0.005 0.000 0.300 204 R C -0.530 175.806 176.300 0.062 0.000 0.984 204 R CA -0.387 55.755 56.100 0.070 0.000 0.882 204 R CB 0.769 31.098 30.300 0.049 0.000 1.180 204 R HN 0.898 nan 8.270 nan 0.000 0.444 205 E N 2.590 122.826 120.200 0.059 0.000 2.440 205 E HA -0.266 4.087 4.350 0.005 0.000 0.246 205 E C 0.499 177.126 176.600 0.044 0.000 1.165 205 E CA 0.809 57.234 56.400 0.042 0.000 0.726 205 E CB -1.067 28.649 29.700 0.027 0.000 1.271 205 E HN 1.177 nan 8.360 nan 0.000 0.397 206 G N -0.111 108.735 108.800 0.075 0.000 2.184 206 G HA2 -0.374 3.589 3.960 0.005 0.000 0.264 206 G HA3 -0.374 3.589 3.960 0.005 0.000 0.264 206 G C 0.143 175.118 174.900 0.125 0.000 0.975 206 G CA 0.877 46.027 45.100 0.083 0.000 0.642 206 G HN 0.262 nan 8.290 nan 0.000 0.536 207 K N 0.577 121.032 120.400 0.093 0.000 2.159 207 K HA 0.685 5.008 4.320 0.005 0.000 0.266 207 K C 0.454 176.998 176.600 -0.094 0.000 0.975 207 K CA -0.076 56.214 56.287 0.004 0.000 0.865 207 K CB 1.800 34.277 32.500 -0.038 0.000 1.087 207 K HN 0.442 nan 8.250 nan 0.000 0.446 208 A N 2.532 125.182 122.820 -0.282 0.000 2.451 208 A HA 0.355 4.679 4.320 0.005 0.000 0.266 208 A C -0.016 177.317 177.584 -0.418 0.000 1.119 208 A CA -0.343 51.293 52.037 -0.668 0.000 0.786 208 A CB -0.264 18.139 19.000 -0.995 0.000 1.061 208 A HN 0.530 nan 8.150 nan 0.000 0.503 209 V N 1.097 120.889 119.914 -0.204 0.000 3.007 209 V HA 0.704 4.827 4.120 0.005 0.000 0.311 209 V C -0.681 175.494 176.094 0.134 0.000 1.120 209 V CA -0.855 61.457 62.300 0.020 0.000 0.980 209 V CB 1.239 33.078 31.823 0.025 0.000 1.033 209 V HN 0.956 nan 8.190 nan 0.000 0.429 210 H N 0.644 119.863 119.070 0.247 0.000 2.710 210 H HA 0.685 5.244 4.556 0.005 0.000 0.361 210 H C -0.359 175.081 175.328 0.187 0.000 1.175 210 H CA -0.963 55.182 56.048 0.161 0.000 1.206 210 H CB 2.225 31.957 29.762 -0.050 0.000 1.750 210 H HN 0.800 nan 8.280 nan 0.000 0.553 211 V N 2.141 122.266 119.914 0.352 0.000 2.720 211 V HA -0.065 4.059 4.120 0.005 0.000 0.307 211 V C -0.205 176.021 176.094 0.221 0.000 1.071 211 V CA 0.331 62.792 62.300 0.267 0.000 1.199 211 V CB 0.498 32.479 31.823 0.263 0.000 0.900 211 V HN 0.765 nan 8.190 nan 0.000 0.494 212 S N 8.287 124.102 115.700 0.191 0.000 2.549 212 S HA 0.346 4.819 4.470 0.005 0.000 0.279 212 S C -2.205 172.500 174.600 0.174 0.000 1.321 212 S CA -0.607 57.685 58.200 0.153 0.000 1.054 212 S CB 0.813 64.080 63.200 0.113 0.000 0.899 212 S HN 0.835 nan 8.310 nan 0.000 0.497 213 P HA 0.483 nan 4.420 nan 0.000 0.271 213 P C -0.023 177.339 177.300 0.102 0.000 1.218 213 P CA -0.198 62.957 63.100 0.092 0.000 0.780 213 P CB 0.533 32.266 31.700 0.054 0.000 0.901 214 G N -0.597 108.250 108.800 0.078 0.000 2.646 214 G HA2 0.457 4.420 3.960 0.005 0.000 0.291 214 G HA3 0.457 4.420 3.960 0.005 0.000 0.291 214 G C 0.418 175.315 174.900 -0.004 0.000 1.445 214 G CA -0.108 45.040 45.100 0.079 0.000 0.814 214 G HN 0.395 nan 8.290 nan 0.000 0.495 215 A N -0.158 122.651 122.820 -0.018 0.000 1.917 215 A HA 0.052 4.375 4.320 0.005 0.000 0.219 215 A C 1.747 179.274 177.584 -0.094 0.000 1.182 215 A CA 1.393 53.399 52.037 -0.051 0.000 0.633 215 A CB -0.398 18.572 19.000 -0.050 0.000 0.819 215 A HN 0.579 nan 8.150 nan 0.000 0.448 216 L N 0.371 121.534 121.223 -0.100 0.000 2.872 216 L HA 0.090 4.434 4.340 0.005 0.000 0.245 216 L C 1.120 177.781 176.870 -0.349 0.000 1.211 216 L CA 0.275 55.011 54.840 -0.174 0.000 1.013 216 L CB 0.009 42.024 42.059 -0.073 0.000 1.326 216 L HN 0.485 nan 8.230 nan 0.000 0.525 217 D N 0.937 121.072 120.400 -0.442 0.000 2.117 217 D HA -0.215 4.428 4.640 0.005 0.000 0.197 217 D C 2.018 177.909 176.300 -0.681 0.000 0.987 217 D CA 1.424 54.873 54.000 -0.919 0.000 0.829 217 D CB 0.043 40.472 40.800 -0.618 0.000 0.961 217 D HN 0.173 nan 8.370 nan 0.000 0.460 218 A N 0.457 123.034 122.820 -0.405 0.000 1.972 218 A HA -0.167 4.156 4.320 0.005 0.000 0.219 218 A C 2.068 179.455 177.584 -0.328 0.000 1.169 218 A CA 1.892 53.770 52.037 -0.265 0.000 0.635 218 A CB -0.444 18.466 19.000 -0.151 0.000 0.810 218 A HN 0.214 nan 8.150 nan 0.000 0.446 219 K N -0.846 119.203 120.400 -0.585 0.000 2.262 219 K HA 0.327 4.650 4.320 0.005 0.000 0.200 219 K C 1.775 178.242 176.600 -0.222 0.000 1.049 219 K CA 1.010 56.903 56.287 -0.656 0.000 0.979 219 K CB -0.022 32.000 32.500 -0.797 0.000 0.773 219 K HN 0.388 nan 8.250 nan 0.000 0.474 220 A N -0.507 122.186 122.820 -0.211 0.000 2.127 220 A HA 0.136 4.460 4.320 0.005 0.000 0.204 220 A C 0.599 178.279 177.584 0.160 0.000 1.243 220 A CA 0.281 52.325 52.037 0.011 0.000 0.887 220 A CB 0.025 19.094 19.000 0.114 0.000 0.933 220 A HN 0.405 nan 8.150 nan 0.000 0.479 221 Y N -4.530 115.785 120.300 0.025 0.000 3.075 221 Y HA 0.444 4.997 4.550 0.005 0.000 0.270 221 Y C 0.765 176.681 175.900 0.027 0.000 1.071 221 Y CA -0.369 57.761 58.100 0.049 0.000 1.269 221 Y CB -0.396 38.101 38.460 0.062 0.000 1.291 221 Y HN -0.011 nan 8.280 nan 0.000 0.613 222 G N 0.718 109.447 108.800 -0.119 0.000 3.233 222 G HA2 0.381 4.345 3.960 0.005 0.000 0.234 222 G HA3 0.381 4.345 3.960 0.005 0.000 0.234 222 G C -0.280 174.578 174.900 -0.070 0.000 1.137 222 G CA 0.067 45.099 45.100 -0.114 0.000 0.763 222 G HN 0.112 nan 8.290 nan 0.000 0.549 223 V N 0.636 120.510 119.914 -0.067 0.000 2.546 223 V HA 0.418 4.542 4.120 0.005 0.000 0.284 223 V C -0.301 175.682 176.094 -0.186 0.000 1.050 223 V CA -0.452 61.752 62.300 -0.161 0.000 0.981 223 V CB 1.450 33.083 31.823 -0.317 0.000 0.990 223 V HN 0.140 nan 8.190 nan 0.000 0.474 224 K N 2.481 122.733 120.400 -0.247 0.000 2.270 224 K HA 0.779 5.102 4.320 0.005 0.000 0.255 224 K C -0.545 175.911 176.600 -0.241 0.000 0.936 224 K CA -0.166 55.965 56.287 -0.261 0.000 0.809 224 K CB 2.002 34.237 32.500 -0.441 0.000 1.131 224 K HN 0.698 nan 8.250 nan 0.000 0.427 225 S N 0.313 115.939 115.700 -0.122 0.000 2.596 225 S HA 0.599 5.073 4.470 0.005 0.000 0.270 225 S C -1.111 173.546 174.600 0.094 0.000 1.155 225 S CA -0.731 57.415 58.200 -0.091 0.000 0.827 225 S CB 1.022 64.125 63.200 -0.161 0.000 1.130 225 S HN 0.676 nan 8.310 nan 0.000 0.467 226 T N 0.360 114.970 114.554 0.094 0.000 2.927 226 T HA 0.504 4.857 4.350 0.005 0.000 0.281 226 T C 1.281 176.086 174.700 0.175 0.000 0.998 226 T CA -0.532 61.668 62.100 0.168 0.000 1.019 226 T CB 0.757 69.668 68.868 0.072 0.000 1.061 226 T HN 0.440 nan 8.240 nan 0.000 0.518 227 I N 0.737 121.425 120.570 0.197 0.000 2.361 227 I HA -0.053 4.120 4.170 0.005 0.000 0.251 227 I C 2.366 178.622 176.117 0.232 0.000 1.133 227 I CA 1.472 62.900 61.300 0.213 0.000 1.413 227 I CB -0.546 37.605 38.000 0.252 0.000 1.073 227 I HN 0.815 nan 8.210 nan 0.000 0.424 228 E N -0.060 120.170 120.200 0.051 0.000 2.072 228 E HA -0.209 4.144 4.350 0.005 0.000 0.191 228 E C 1.668 178.357 176.600 0.148 0.000 0.985 228 E CA 1.385 57.805 56.400 0.034 0.000 0.801 228 E CB -0.153 29.451 29.700 -0.160 0.000 0.750 228 E HN 0.484 nan 8.360 nan 0.000 0.452 229 D N 0.240 120.706 120.400 0.111 0.000 2.144 229 D HA -0.112 4.531 4.640 0.005 0.000 0.200 229 D C 1.840 178.258 176.300 0.197 0.000 0.978 229 D CA 0.903 54.968 54.000 0.110 0.000 0.833 229 D CB -0.022 40.783 40.800 0.008 0.000 0.961 229 D HN 0.079 nan 8.370 nan 0.000 0.470 230 M N 0.330 120.063 119.600 0.222 0.000 2.229 230 M HA 0.015 4.499 4.480 0.005 0.000 0.264 230 M C 2.196 178.680 176.300 0.306 0.000 1.063 230 M CA 0.610 56.097 55.300 0.311 0.000 1.114 230 M CB -1.009 31.758 32.600 0.279 0.000 1.387 230 M HN -0.027 nan 8.290 nan 0.000 0.420 231 A N 0.208 123.189 122.820 0.267 0.000 1.933 231 A HA -0.150 4.173 4.320 0.005 0.000 0.218 231 A C 2.370 180.033 177.584 0.131 0.000 1.175 231 A CA 1.350 53.504 52.037 0.194 0.000 0.628 231 A CB -0.525 18.620 19.000 0.243 0.000 0.814 231 A HN 0.442 nan 8.150 nan 0.000 0.444 232 R N -1.741 118.863 120.500 0.173 0.000 2.092 232 R HA -0.132 4.212 4.340 0.005 0.000 0.231 232 R C 2.154 178.555 176.300 0.169 0.000 1.119 232 R CA 1.210 57.391 56.100 0.134 0.000 0.970 232 R CB -0.361 30.025 30.300 0.144 0.000 0.864 232 R HN 0.864 nan 8.270 nan 0.000 0.440 233 W N 1.108 122.427 121.300 0.032 0.000 2.358 233 W HA -0.205 4.460 4.660 0.009 0.000 0.303 233 W C 1.495 177.946 176.519 -0.114 0.000 1.208 233 W CA 1.179 58.528 57.345 0.007 0.000 1.274 233 W CB 0.049 29.564 29.460 0.091 0.000 1.138 233 W HN -0.116 nan 8.180 nan 0.000 0.515 234 V N 1.245 121.097 119.914 -0.103 0.000 2.295 234 V HA -0.342 3.781 4.120 0.005 0.000 0.246 234 V C 2.369 178.143 176.094 -0.534 0.000 1.049 234 V CA 2.259 64.297 62.300 -0.437 0.000 1.024 234 V CB -1.051 30.641 31.823 -0.219 0.000 0.648 234 V HN 0.234 nan 8.190 nan 0.000 0.447 235 Q N -0.198 119.433 119.800 -0.282 0.000 2.096 235 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 235 Q C 2.483 178.302 176.000 -0.302 0.000 0.982 235 Q CA 1.987 57.637 55.803 -0.254 0.000 0.850 235 Q CB -0.290 28.368 28.738 -0.133 0.000 0.901 235 Q HN 0.594 nan 8.270 nan 0.000 0.422 236 S N 0.833 116.362 115.700 -0.285 0.000 2.383 236 S HA -0.079 4.395 4.470 0.005 0.000 0.227 236 S C 1.516 175.851 174.600 -0.442 0.000 1.026 236 S CA 0.925 58.959 58.200 -0.277 0.000 0.981 236 S CB -0.149 62.957 63.200 -0.157 0.000 0.818 236 S HN 0.377 nan 8.310 nan 0.000 0.472 237 N N 0.990 119.253 118.700 -0.728 0.000 2.416 237 N HA 0.149 4.892 4.740 0.005 0.000 0.177 237 N C 1.540 176.561 175.510 -0.814 0.000 1.036 237 N CA 0.412 52.942 53.050 -0.867 0.000 0.901 237 N CB -0.085 37.631 38.487 -1.286 0.000 0.976 237 N HN 0.329 nan 8.380 nan 0.000 0.444 238 L N 0.514 121.255 121.223 -0.804 0.000 2.109 238 L HA -0.029 4.314 4.340 0.005 0.000 0.207 238 L C 0.556 177.260 176.870 -0.278 0.000 1.086 238 L CA 1.077 55.627 54.840 -0.485 0.000 0.760 238 L CB 0.130 41.947 42.059 -0.403 0.000 0.910 238 L HN -0.097 nan 8.230 nan 0.000 0.437 239 K N -0.486 119.755 120.400 -0.264 0.000 2.954 239 K HA 0.236 4.560 4.320 0.005 0.000 0.171 239 K C -1.992 174.514 176.600 -0.156 0.000 1.079 239 K CA -1.275 54.906 56.287 -0.176 0.000 0.908 239 K CB 1.102 33.513 32.500 -0.148 0.000 1.142 239 K HN -0.078 nan 8.250 nan 0.000 0.613 240 P HA -0.087 nan 4.420 nan 0.000 0.219 240 P C 1.070 178.322 177.300 -0.080 0.000 1.150 240 P CA 0.792 63.819 63.100 -0.121 0.000 0.814 240 P CB 0.275 31.909 31.700 -0.109 0.000 0.787 241 L N -0.379 120.800 121.223 -0.073 0.000 2.622 241 L HA 0.015 4.359 4.340 0.005 0.000 0.233 241 L C 1.171 178.011 176.870 -0.051 0.000 1.156 241 L CA 0.709 55.516 54.840 -0.054 0.000 0.866 241 L CB -0.754 41.275 42.059 -0.050 0.000 0.980 241 L HN -0.116 nan 8.230 nan 0.000 0.448 242 D N -0.051 120.312 120.400 -0.061 0.000 2.369 242 D HA 0.221 4.864 4.640 0.005 0.000 0.211 242 D C 0.766 177.039 176.300 -0.044 0.000 1.077 242 D CA 0.201 54.169 54.000 -0.053 0.000 0.842 242 D CB 0.575 41.337 40.800 -0.063 0.000 0.947 242 D HN 0.212 nan 8.370 nan 0.000 0.509 243 I N 1.639 122.183 120.570 -0.043 0.000 2.529 243 I HA -0.014 4.159 4.170 0.005 0.000 0.284 243 I C 1.561 177.666 176.117 -0.019 0.000 1.082 243 I CA -0.263 61.020 61.300 -0.027 0.000 1.406 243 I CB 0.813 38.799 38.000 -0.023 0.000 1.405 243 I HN -0.226 nan 8.210 nan 0.000 0.548 244 N N 3.562 122.254 118.700 -0.013 0.000 2.216 244 N HA -0.083 4.660 4.740 0.005 0.000 0.183 244 N C 0.098 175.602 175.510 -0.009 0.000 1.017 244 N CA 0.880 53.923 53.050 -0.012 0.000 0.861 244 N CB -0.021 38.460 38.487 -0.011 0.000 0.986 244 N HN 0.547 nan 8.380 nan 0.000 0.428 245 E N 1.235 121.432 120.200 -0.005 0.000 2.166 245 E HA 0.081 4.435 4.350 0.005 0.000 0.279 245 E C 0.777 177.375 176.600 -0.003 0.000 1.095 245 E CA 0.062 56.460 56.400 -0.004 0.000 0.888 245 E CB 0.815 30.515 29.700 0.000 0.000 1.041 245 E HN 0.122 nan 8.360 nan 0.000 0.414 246 K N 1.271 121.668 120.400 -0.005 0.000 2.063 246 K HA -0.167 4.156 4.320 0.005 0.000 0.208 246 K C 1.926 178.527 176.600 0.001 0.000 1.048 246 K CA 1.831 58.116 56.287 -0.004 0.000 0.928 246 K CB -0.116 32.380 32.500 -0.005 0.000 0.713 246 K HN 0.605 nan 8.250 nan 0.000 0.442 247 T N -0.058 114.497 114.554 0.002 0.000 2.867 247 T HA -0.092 4.261 4.350 0.005 0.000 0.268 247 T C 1.827 176.537 174.700 0.017 0.000 1.057 247 T CA 0.642 62.746 62.100 0.008 0.000 1.136 247 T CB -0.143 68.727 68.868 0.002 0.000 0.874 247 T HN 0.020 nan 8.240 nan 0.000 0.466 248 L N 1.221 122.455 121.223 0.017 0.000 2.072 248 L HA 0.113 4.456 4.340 0.005 0.000 0.205 248 L C 2.819 179.706 176.870 0.028 0.000 1.079 248 L CA 1.741 56.601 54.840 0.034 0.000 0.752 248 L CB -1.101 40.982 42.059 0.040 0.000 0.906 248 L HN 0.381 nan 8.230 nan 0.000 0.436 249 Q N -0.734 119.071 119.800 0.009 0.000 2.062 249 Q HA -0.314 4.029 4.340 0.005 0.000 0.209 249 Q C 2.118 178.118 176.000 -0.000 0.000 0.996 249 Q CA 2.594 58.393 55.803 -0.007 0.000 0.859 249 Q CB -0.170 28.560 28.738 -0.014 0.000 0.920 249 Q HN 0.683 nan 8.270 nan 0.000 0.415 250 Q N -0.787 119.019 119.800 0.010 0.000 2.119 250 Q HA -0.084 4.259 4.340 0.005 0.000 0.201 250 Q C 2.104 178.130 176.000 0.042 0.000 0.972 250 Q CA 1.093 56.907 55.803 0.020 0.000 0.847 250 Q CB -0.244 28.506 28.738 0.021 0.000 0.903 250 Q HN 0.573 nan 8.270 nan 0.000 0.433 251 G N 1.227 110.059 108.800 0.053 0.000 2.440 251 G HA2 -0.235 3.729 3.960 0.005 0.000 0.218 251 G HA3 -0.235 3.729 3.960 0.005 0.000 0.218 251 G C 1.424 176.389 174.900 0.107 0.000 1.154 251 G CA 0.688 45.840 45.100 0.087 0.000 0.767 251 G HN 0.222 nan 8.290 nan 0.000 0.552 252 I N 0.017 120.631 120.570 0.072 0.000 2.226 252 I HA -0.183 3.990 4.170 0.005 0.000 0.245 252 I C 3.034 179.180 176.117 0.049 0.000 1.100 252 I CA 0.938 62.268 61.300 0.049 0.000 1.374 252 I CB -0.196 37.771 38.000 -0.054 0.000 1.057 252 I HN 0.127 nan 8.210 nan 0.000 0.413 253 Q N 0.576 120.390 119.800 0.023 0.000 2.084 253 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 253 Q C 2.412 178.444 176.000 0.054 0.000 0.978 253 Q CA 1.573 57.385 55.803 0.014 0.000 0.844 253 Q CB -0.343 28.392 28.738 -0.005 0.000 0.898 253 Q HN 0.553 nan 8.270 nan 0.000 0.426 254 L N -0.116 121.163 121.223 0.093 0.000 2.131 254 L HA -0.134 4.210 4.340 0.005 0.000 0.210 254 L C 2.363 179.384 176.870 0.252 0.000 1.092 254 L CA 0.964 55.896 54.840 0.154 0.000 0.759 254 L CB -0.575 41.582 42.059 0.165 0.000 0.903 254 L HN 0.090 nan 8.230 nan 0.000 0.435 255 A N -0.743 122.227 122.820 0.249 0.000 2.067 255 A HA -0.167 4.156 4.320 0.005 0.000 0.219 255 A C 2.065 179.880 177.584 0.384 0.000 1.158 255 A CA 1.089 53.332 52.037 0.344 0.000 0.661 255 A CB -0.245 18.988 19.000 0.388 0.000 0.801 255 A HN 0.485 nan 8.150 nan 0.000 0.452 256 Q N 0.043 119.983 119.800 0.232 0.000 2.280 256 Q HA 0.184 4.527 4.340 0.005 0.000 0.201 256 Q C -0.111 175.910 176.000 0.035 0.000 0.890 256 Q CA -0.324 55.554 55.803 0.124 0.000 0.947 256 Q CB 0.369 29.105 28.738 -0.003 0.000 1.081 256 Q HN 0.494 nan 8.270 nan 0.000 0.502 257 S N 0.888 116.593 115.700 0.008 0.000 2.579 257 S HA 0.220 4.693 4.470 0.005 0.000 0.275 257 S C 0.045 174.447 174.600 -0.330 0.000 1.345 257 S CA -0.162 57.884 58.200 -0.256 0.000 1.031 257 S CB 0.567 63.474 63.200 -0.487 0.000 0.892 257 S HN 0.218 nan 8.310 nan 0.000 0.529 258 R N 1.450 121.719 120.500 -0.385 0.000 2.198 258 R HA 0.272 4.615 4.340 0.005 0.000 0.339 258 R C -0.376 175.733 176.300 -0.319 0.000 1.020 258 R CA -0.104 55.872 56.100 -0.206 0.000 0.864 258 R CB 0.359 30.505 30.300 -0.256 0.000 1.105 258 R HN 0.671 nan 8.270 nan 0.000 0.463 259 Y N 0.520 120.824 120.300 0.007 0.000 2.479 259 Y HA 0.178 4.733 4.550 0.009 0.000 0.283 259 Y C 0.081 175.685 175.900 -0.493 0.000 1.109 259 Y CA 0.257 58.202 58.100 -0.260 0.000 1.239 259 Y CB 0.545 38.862 38.460 -0.237 0.000 1.108 259 Y HN 0.443 nan 8.280 nan 0.000 0.548 260 W N -0.207 121.267 121.300 0.291 0.000 3.127 260 W HA 0.539 5.202 4.660 0.005 0.000 0.330 260 W C -0.932 175.710 176.519 0.205 0.000 1.187 260 W CA -0.961 56.513 57.345 0.214 0.000 1.198 260 W CB 1.203 30.772 29.460 0.181 0.000 1.408 260 W HN -0.454 nan 8.180 nan 0.000 0.529 261 Q N 1.480 121.493 119.800 0.355 0.000 2.353 261 Q HA 0.637 4.980 4.340 0.005 0.000 0.268 261 Q C -1.116 174.907 176.000 0.039 0.000 1.045 261 Q CA -0.453 55.385 55.803 0.058 0.000 0.811 261 Q CB 2.355 31.060 28.738 -0.055 0.000 1.305 261 Q HN 0.430 nan 8.270 nan 0.000 0.447 262 T N 2.532 117.057 114.554 -0.050 0.000 2.881 262 T HA 0.614 4.967 4.350 0.005 0.000 0.291 262 T C 0.488 175.130 174.700 -0.097 0.000 0.990 262 T CA 0.695 62.767 62.100 -0.046 0.000 0.976 262 T CB 0.826 69.685 68.868 -0.015 0.000 0.970 262 T HN 0.992 nan 8.240 nan 0.000 0.438 263 G N 5.449 114.195 108.800 -0.089 0.000 2.651 263 G HA2 -0.338 3.625 3.960 0.005 0.000 0.315 263 G HA3 -0.338 3.625 3.960 0.005 0.000 0.315 263 G C 0.432 175.241 174.900 -0.152 0.000 1.258 263 G CA 0.920 45.962 45.100 -0.097 0.000 1.002 263 G HN 1.024 nan 8.290 nan 0.000 0.551 264 D N 0.492 120.808 120.400 -0.141 0.000 2.342 264 D HA 0.354 4.997 4.640 0.005 0.000 0.221 264 D C 1.105 177.279 176.300 -0.210 0.000 1.101 264 D CA 0.803 54.705 54.000 -0.163 0.000 0.837 264 D CB -0.254 40.491 40.800 -0.092 0.000 0.938 264 D HN 0.831 nan 8.370 nan 0.000 0.508 265 M N -1.034 118.430 119.600 -0.227 0.000 2.578 265 M HA 0.639 5.122 4.480 0.005 0.000 0.321 265 M C -1.519 174.621 176.300 -0.266 0.000 1.182 265 M CA -0.858 54.371 55.300 -0.118 0.000 0.965 265 M CB 1.685 34.330 32.600 0.074 0.000 1.694 265 M HN -0.189 nan 8.290 nan 0.000 0.461 266 Y N -0.107 120.303 120.300 0.183 0.000 2.446 266 Y HA 0.621 5.172 4.550 0.001 0.000 0.345 266 Y C -0.553 175.511 175.900 0.274 0.000 0.984 266 Y CA -0.687 57.537 58.100 0.206 0.000 1.058 266 Y CB 1.950 40.499 38.460 0.148 0.000 1.220 266 Y HN 0.704 nan 8.280 nan 0.000 0.455 267 Q N 1.661 121.752 119.800 0.486 0.000 2.303 267 Q HA 0.585 4.929 4.340 0.005 0.000 0.257 267 Q C -0.091 176.213 176.000 0.506 0.000 0.941 267 Q CA -0.277 55.809 55.803 0.473 0.000 0.931 267 Q CB 1.285 30.311 28.738 0.481 0.000 1.215 267 Q HN 0.893 nan 8.270 nan 0.000 0.437 268 G N 2.719 111.790 108.800 0.451 0.000 2.736 268 G HA2 0.482 4.445 3.960 0.005 0.000 0.229 268 G HA3 0.482 4.445 3.960 0.005 0.000 0.229 268 G C -0.905 174.178 174.900 0.305 0.000 1.380 268 G CA -0.847 44.543 45.100 0.484 0.000 1.040 268 G HN 0.602 nan 8.290 nan 0.000 0.568 269 L N 1.181 122.558 121.223 0.258 0.000 2.270 269 L HA 0.441 4.784 4.340 0.005 0.000 0.286 269 L C 1.421 178.351 176.870 0.101 0.000 1.059 269 L CA 0.445 55.309 54.840 0.041 0.000 0.839 269 L CB 0.396 42.470 42.059 0.025 0.000 1.221 269 L HN 1.039 nan 8.230 nan 0.000 0.431 270 G N 2.096 110.924 108.800 0.048 0.000 4.039 270 G HA2 -0.310 3.653 3.960 0.005 0.000 0.220 270 G HA3 -0.310 3.653 3.960 0.005 0.000 0.220 270 G C 0.057 175.018 174.900 0.101 0.000 1.391 270 G CA -0.147 44.980 45.100 0.045 0.000 0.920 270 G HN 0.527 nan 8.290 nan 0.000 0.599 271 W N 2.390 123.832 121.300 0.237 0.000 2.170 271 W HA 0.544 5.210 4.660 0.010 0.000 0.342 271 W C 0.876 177.550 176.519 0.259 0.000 1.294 271 W CA -0.131 57.350 57.345 0.226 0.000 1.246 271 W CB 0.362 29.926 29.460 0.174 0.000 1.156 271 W HN 0.337 nan 8.180 nan 0.000 0.572 272 E N 1.575 122.139 120.200 0.606 0.000 2.227 272 E HA 0.590 4.943 4.350 0.005 0.000 0.268 272 E C -0.838 176.066 176.600 0.507 0.000 0.907 272 E CA -1.151 55.566 56.400 0.527 0.000 0.786 272 E CB 1.767 31.770 29.700 0.504 0.000 1.191 272 E HN 0.187 nan 8.360 nan 0.000 0.411 273 M N 1.865 121.715 119.600 0.417 0.000 2.550 273 M HA 0.466 4.949 4.480 0.005 0.000 0.292 273 M C -1.607 174.921 176.300 0.381 0.000 1.221 273 M CA -0.369 55.117 55.300 0.310 0.000 0.873 273 M CB 1.811 34.529 32.600 0.196 0.000 1.727 273 M HN 0.293 nan 8.290 nan 0.000 0.459 274 L N 0.555 121.966 121.223 0.314 0.000 2.393 274 L HA 0.546 4.889 4.340 0.005 0.000 0.260 274 L C -0.775 176.269 176.870 0.290 0.000 1.002 274 L CA -0.708 54.324 54.840 0.320 0.000 0.818 274 L CB 1.867 44.020 42.059 0.157 0.000 1.369 274 L HN 0.552 nan 8.230 nan 0.000 0.412 275 D N 1.056 121.623 120.400 0.277 0.000 2.455 275 D HA -0.060 4.583 4.640 0.005 0.000 0.241 275 D C -0.822 175.618 176.300 0.233 0.000 1.138 275 D CA 0.273 54.395 54.000 0.203 0.000 0.877 275 D CB 1.044 41.934 40.800 0.150 0.000 1.187 275 D HN 0.372 nan 8.370 nan 0.000 0.451 276 W N 4.926 126.284 121.300 0.097 0.000 2.351 276 W HA 0.262 4.926 4.660 0.006 0.000 0.311 276 W C -2.299 174.274 176.519 0.089 0.000 1.168 276 W CA -1.746 55.674 57.345 0.126 0.000 1.200 276 W CB 1.050 30.597 29.460 0.145 0.000 1.221 276 W HN 0.238 nan 8.180 nan 0.000 0.519 277 P HA 0.171 nan 4.420 nan 0.000 0.277 277 P C -0.503 176.487 177.300 -0.517 0.000 1.240 277 P CA -0.111 62.209 63.100 -1.301 0.000 0.798 277 P CB 1.827 32.914 31.700 -1.021 0.000 0.979 278 V N -0.569 119.085 119.914 -0.433 0.000 2.834 278 V HA 0.509 4.632 4.120 0.005 0.000 0.313 278 V C 0.072 175.882 176.094 -0.474 0.000 1.060 278 V CA -1.065 61.035 62.300 -0.333 0.000 0.989 278 V CB 1.437 33.054 31.823 -0.343 0.000 1.041 278 V HN 0.537 nan 8.190 nan 0.000 0.459 279 N N 4.326 122.776 118.700 -0.416 0.000 2.420 279 N HA 0.351 5.095 4.740 0.005 0.000 0.262 279 N C -1.280 173.829 175.510 -0.668 0.000 1.144 279 N CA -2.096 50.682 53.050 -0.453 0.000 0.952 279 N CB 1.260 39.569 38.487 -0.295 0.000 1.081 279 N HN 0.574 nan 8.380 nan 0.000 0.480 280 P HA -0.120 nan 4.420 nan 0.000 0.218 280 P C 0.269 177.189 177.300 -0.634 0.000 1.148 280 P CA 1.086 63.453 63.100 -1.221 0.000 0.822 280 P CB 0.465 31.116 31.700 -1.749 0.000 0.784 281 D N -0.502 119.636 120.400 -0.438 0.000 2.218 281 D HA -0.101 4.543 4.640 0.005 0.000 0.204 281 D C 2.174 178.334 176.300 -0.234 0.000 0.976 281 D CA 0.983 54.819 54.000 -0.273 0.000 0.853 281 D CB -0.526 40.155 40.800 -0.198 0.000 0.939 281 D HN 0.150 nan 8.370 nan 0.000 0.481 282 S N 0.420 115.961 115.700 -0.266 0.000 2.355 282 S HA -0.105 4.368 4.470 0.005 0.000 0.222 282 S C 2.156 176.648 174.600 -0.179 0.000 1.031 282 S CA 0.922 59.000 58.200 -0.202 0.000 0.993 282 S CB -0.161 62.918 63.200 -0.202 0.000 0.859 282 S HN 0.399 nan 8.310 nan 0.000 0.453 283 I N -1.031 119.384 120.570 -0.257 0.000 2.500 283 I HA 0.016 4.189 4.170 0.005 0.000 0.252 283 I C 2.036 178.100 176.117 -0.089 0.000 1.142 283 I CA 1.065 62.271 61.300 -0.158 0.000 1.451 283 I CB -0.528 37.288 38.000 -0.305 0.000 1.093 283 I HN 0.222 nan 8.210 nan 0.000 0.430 284 I N 2.099 122.570 120.570 -0.165 0.000 2.133 284 I HA -0.230 3.944 4.170 0.005 0.000 0.238 284 I C 2.345 178.409 176.117 -0.088 0.000 1.074 284 I CA 1.517 62.748 61.300 -0.115 0.000 1.342 284 I CB -0.705 37.215 38.000 -0.132 0.000 1.053 284 I HN 0.257 nan 8.210 nan 0.000 0.404 285 N N 1.200 119.840 118.700 -0.099 0.000 2.166 285 N HA -0.126 4.617 4.740 0.005 0.000 0.186 285 N C 1.865 177.338 175.510 -0.062 0.000 1.019 285 N CA 1.597 54.601 53.050 -0.077 0.000 0.856 285 N CB -0.834 37.605 38.487 -0.081 0.000 0.993 285 N HN 0.445 nan 8.380 nan 0.000 0.426 286 G N 0.107 108.872 108.800 -0.057 0.000 2.471 286 G HA2 -0.196 3.767 3.960 0.005 0.000 0.219 286 G HA3 -0.196 3.767 3.960 0.005 0.000 0.219 286 G C 1.588 176.474 174.900 -0.022 0.000 1.125 286 G CA 1.175 46.256 45.100 -0.032 0.000 0.775 286 G HN 0.513 nan 8.290 nan 0.000 0.548 287 S N -0.290 115.396 115.700 -0.025 0.000 2.496 287 S HA 0.009 4.483 4.470 0.005 0.000 0.224 287 S C 0.834 175.386 174.600 -0.080 0.000 0.996 287 S CA 0.053 58.225 58.200 -0.046 0.000 0.927 287 S CB -0.056 63.113 63.200 -0.052 0.000 0.774 287 S HN 0.273 nan 8.310 nan 0.000 0.524 288 D N 2.161 122.520 120.400 -0.069 0.000 2.493 288 D HA 0.027 4.670 4.640 0.005 0.000 0.240 288 D C 0.399 176.657 176.300 -0.070 0.000 1.142 288 D CA 0.150 54.111 54.000 -0.065 0.000 0.872 288 D CB 0.465 41.234 40.800 -0.051 0.000 1.173 288 D HN 0.116 nan 8.370 nan 0.000 0.467 289 N N 3.002 121.660 118.700 -0.070 0.000 2.364 289 N HA -0.182 4.561 4.740 0.005 0.000 0.183 289 N C 1.584 177.064 175.510 -0.050 0.000 1.022 289 N CA 0.730 53.736 53.050 -0.073 0.000 0.883 289 N CB -0.106 38.346 38.487 -0.059 0.000 0.965 289 N HN 0.640 nan 8.380 nan 0.000 0.438 290 K N 0.171 120.548 120.400 -0.038 0.000 2.280 290 K HA -0.023 4.300 4.320 0.005 0.000 0.202 290 K C 1.621 178.204 176.600 -0.028 0.000 1.047 290 K CA 1.016 57.288 56.287 -0.025 0.000 0.942 290 K CB -0.014 32.474 32.500 -0.020 0.000 0.739 290 K HN 0.155 nan 8.250 nan 0.000 0.457 291 I N 0.900 121.445 120.570 -0.041 0.000 2.729 291 I HA 0.024 4.197 4.170 0.005 0.000 0.256 291 I C 2.480 178.563 176.117 -0.056 0.000 1.115 291 I CA 0.514 61.789 61.300 -0.042 0.000 1.446 291 I CB -0.056 37.918 38.000 -0.043 0.000 1.176 291 I HN 0.211 nan 8.210 nan 0.000 0.446 292 A N 0.859 123.627 122.820 -0.087 0.000 2.019 292 A HA -0.051 4.272 4.320 0.005 0.000 0.219 292 A C 2.050 179.531 177.584 -0.172 0.000 1.164 292 A CA 1.283 53.230 52.037 -0.150 0.000 0.644 292 A CB -0.570 18.300 19.000 -0.216 0.000 0.805 292 A HN 0.431 nan 8.150 nan 0.000 0.449 293 L N -1.059 120.106 121.223 -0.096 0.000 2.640 293 L HA 0.295 4.638 4.340 0.005 0.000 0.230 293 L C 1.050 177.935 176.870 0.025 0.000 1.123 293 L CA -0.130 54.697 54.840 -0.021 0.000 0.900 293 L CB -0.169 41.892 42.059 0.003 0.000 1.146 293 L HN 0.335 nan 8.230 nan 0.000 0.484 294 A N 0.797 123.620 122.820 0.005 0.000 2.316 294 A HA 0.685 5.009 4.320 0.005 0.000 0.284 294 A C 0.491 178.083 177.584 0.013 0.000 1.115 294 A CA -0.223 51.827 52.037 0.021 0.000 0.812 294 A CB 0.515 19.515 19.000 0.001 0.000 1.064 294 A HN 0.198 nan 8.150 nan 0.000 0.489 295 A N 2.056 124.892 122.820 0.027 0.000 2.498 295 A HA 0.535 4.859 4.320 0.005 0.000 0.239 295 A C 0.513 178.010 177.584 -0.144 0.000 1.068 295 A CA 0.169 52.157 52.037 -0.081 0.000 0.766 295 A CB 0.056 18.970 19.000 -0.143 0.000 1.003 295 A HN 0.815 nan 8.150 nan 0.000 0.497 296 R N 2.253 122.633 120.500 -0.199 0.000 2.651 296 R HA 0.453 4.796 4.340 0.005 0.000 0.278 296 R C -3.031 173.136 176.300 -0.223 0.000 1.010 296 R CA -1.912 54.088 56.100 -0.167 0.000 0.896 296 R CB 2.355 32.601 30.300 -0.090 0.000 1.211 296 R HN 0.531 nan 8.270 nan 0.000 0.456 297 P HA 0.064 nan 4.420 nan 0.000 0.275 297 P C -0.447 176.794 177.300 -0.099 0.000 1.227 297 P CA -0.268 62.725 63.100 -0.178 0.000 0.781 297 P CB 1.057 32.681 31.700 -0.126 0.000 0.906 298 V N 0.183 120.049 119.914 -0.080 0.000 2.628 298 V HA 0.576 4.700 4.120 0.005 0.000 0.306 298 V C -0.108 176.101 176.094 0.192 0.000 1.045 298 V CA -1.143 61.188 62.300 0.053 0.000 0.905 298 V CB 1.965 33.776 31.823 -0.020 0.000 0.997 298 V HN 0.436 nan 8.190 nan 0.000 0.436 299 K N 2.984 123.539 120.400 0.258 0.000 2.213 299 K HA 0.762 5.085 4.320 0.005 0.000 0.270 299 K C 0.135 176.965 176.600 0.382 0.000 1.002 299 K CA -0.333 56.112 56.287 0.263 0.000 0.868 299 K CB 1.499 34.087 32.500 0.147 0.000 1.093 299 K HN 1.177 nan 8.250 nan 0.000 0.454 300 A N 5.074 128.092 122.820 0.330 0.000 2.511 300 A HA 0.206 4.529 4.320 0.005 0.000 0.242 300 A C -0.021 177.524 177.584 -0.065 0.000 1.069 300 A CA -0.243 51.755 52.037 -0.065 0.000 0.763 300 A CB 0.013 18.915 19.000 -0.163 0.000 1.001 300 A HN 0.647 nan 8.150 nan 0.000 0.498 301 I N 3.187 123.655 120.570 -0.169 0.000 2.291 301 I HA 0.226 4.399 4.170 0.005 0.000 0.290 301 I C 0.095 176.117 176.117 -0.158 0.000 1.050 301 I CA 0.387 61.627 61.300 -0.101 0.000 1.245 301 I CB 0.140 38.099 38.000 -0.068 0.000 1.405 301 I HN 0.501 nan 8.210 nan 0.000 0.478 302 T N 7.636 122.130 114.554 -0.099 0.000 2.977 302 T HA 0.458 4.811 4.350 0.005 0.000 0.346 302 T C -1.634 173.029 174.700 -0.062 0.000 1.140 302 T CA -0.869 61.178 62.100 -0.088 0.000 1.040 302 T CB 1.214 70.049 68.868 -0.055 0.000 1.046 302 T HN 0.442 nan 8.240 nan 0.000 0.494 303 P HA 0.540 nan 4.420 nan 0.000 0.281 303 P C -3.012 174.203 177.300 -0.142 0.000 1.281 303 P CA -2.078 60.966 63.100 -0.094 0.000 0.811 303 P CB -0.046 31.613 31.700 -0.068 0.000 1.154 304 P HA 0.066 nan 4.420 nan 0.000 0.266 304 P C -0.340 176.796 177.300 -0.273 0.000 1.195 304 P CA 0.405 63.305 63.100 -0.333 0.000 0.768 304 P CB -0.036 31.312 31.700 -0.586 0.000 0.838 305 T N 5.499 119.888 114.554 -0.274 0.000 2.814 305 T HA 0.246 4.599 4.350 0.005 0.000 0.297 305 T C -2.110 172.450 174.700 -0.234 0.000 0.956 305 T CA -1.033 60.934 62.100 -0.222 0.000 1.123 305 T CB -0.128 68.603 68.868 -0.228 0.000 0.902 305 T HN 0.276 nan 8.240 nan 0.000 0.528 306 P HA 0.200 nan 4.420 nan 0.000 0.270 306 P C -0.480 176.741 177.300 -0.132 0.000 1.223 306 P CA -0.538 62.477 63.100 -0.141 0.000 0.785 306 P CB 0.296 31.938 31.700 -0.097 0.000 0.923 307 A N 2.108 124.866 122.820 -0.104 0.000 2.581 307 A HA 0.015 4.338 4.320 0.005 0.000 0.257 307 A C 0.207 177.736 177.584 -0.093 0.000 1.022 307 A CA 0.294 52.276 52.037 -0.091 0.000 0.812 307 A CB -1.010 17.951 19.000 -0.066 0.000 0.918 307 A HN 0.364 nan 8.150 nan 0.000 0.516 308 V N 6.346 126.197 119.914 -0.105 0.000 2.408 308 V HA 0.095 4.218 4.120 0.005 0.000 0.267 308 V C 1.597 177.652 176.094 -0.064 0.000 1.047 308 V CA -0.251 61.996 62.300 -0.087 0.000 0.937 308 V CB 0.756 32.515 31.823 -0.106 0.000 0.999 308 V HN 1.048 nan 8.190 nan 0.000 0.472 309 R N 3.747 124.216 120.500 -0.051 0.000 2.096 309 R HA -0.069 4.274 4.340 0.005 0.000 0.235 309 R C 1.321 177.603 176.300 -0.031 0.000 1.127 309 R CA 1.403 57.474 56.100 -0.049 0.000 0.968 309 R CB -0.096 30.176 30.300 -0.047 0.000 0.861 309 R HN 0.729 nan 8.270 nan 0.000 0.440 310 A N 1.775 124.607 122.820 0.020 0.000 3.063 310 A HA 0.243 4.566 4.320 0.005 0.000 0.263 310 A C -0.495 177.193 177.584 0.173 0.000 1.736 310 A CA 0.061 52.168 52.037 0.117 0.000 1.408 310 A CB 0.037 19.136 19.000 0.166 0.000 1.108 310 A HN 0.045 nan 8.150 nan 0.000 0.621 311 S N 0.397 116.158 115.700 0.101 0.000 2.570 311 S HA 0.507 4.981 4.470 0.005 0.000 0.286 311 S C -0.956 173.716 174.600 0.121 0.000 1.099 311 S CA -0.584 57.692 58.200 0.126 0.000 0.913 311 S CB 1.179 64.366 63.200 -0.022 0.000 1.085 311 S HN 0.679 nan 8.310 nan 0.000 0.480 312 W N 4.023 125.348 121.300 0.042 0.000 2.342 312 W HA 0.543 5.202 4.660 -0.001 0.000 0.310 312 W C -1.753 174.618 176.519 -0.246 0.000 1.128 312 W CA -0.469 56.836 57.345 -0.068 0.000 1.322 312 W CB 0.496 30.024 29.460 0.113 0.000 1.251 312 W HN 0.334 nan 8.180 nan 0.000 0.439 313 V N 7.509 126.977 119.914 -0.743 0.000 2.459 313 V HA 0.437 4.560 4.120 0.005 0.000 0.295 313 V C -0.091 175.577 176.094 -0.710 0.000 1.029 313 V CA -0.405 61.424 62.300 -0.785 0.000 0.874 313 V CB 1.371 32.268 31.823 -1.543 0.000 0.985 313 V HN 0.660 nan 8.190 nan 0.000 0.438 314 H N 2.359 121.351 119.070 -0.131 0.000 2.981 314 H HA 0.888 5.450 4.556 0.009 0.000 0.327 314 H C -1.321 174.292 175.328 0.474 0.000 1.342 314 H CA -1.259 54.849 56.048 0.100 0.000 1.123 314 H CB 2.191 32.049 29.762 0.160 0.000 1.851 314 H HN 0.453 nan 8.280 nan 0.000 0.531 315 K N 1.307 121.860 120.400 0.254 0.000 2.570 315 K HA 0.255 4.578 4.320 0.005 0.000 0.256 315 K C -1.304 175.435 176.600 0.231 0.000 0.939 315 K CA -0.078 56.303 56.287 0.157 0.000 0.833 315 K CB 2.072 34.652 32.500 0.133 0.000 1.318 315 K HN 0.909 nan 8.250 nan 0.000 0.433 316 T N 0.008 114.698 114.554 0.226 0.000 2.913 316 T HA 0.822 5.176 4.350 0.005 0.000 0.287 316 T C 0.375 175.187 174.700 0.187 0.000 1.008 316 T CA -0.442 61.821 62.100 0.272 0.000 1.067 316 T CB 1.532 70.456 68.868 0.093 0.000 0.996 316 T HN 0.615 nan 8.240 nan 0.000 0.513 317 G N -0.495 108.417 108.800 0.187 0.000 2.706 317 G HA2 0.733 4.696 3.960 0.005 0.000 0.297 317 G HA3 0.733 4.696 3.960 0.005 0.000 0.297 317 G C -1.488 173.506 174.900 0.156 0.000 1.403 317 G CA -0.696 44.512 45.100 0.179 0.000 0.954 317 G HN 1.116 nan 8.290 nan 0.000 0.500 318 A N 0.732 123.641 122.820 0.149 0.000 2.549 318 A HA 0.965 5.288 4.320 0.005 0.000 0.297 318 A C 0.034 177.711 177.584 0.155 0.000 1.061 318 A CA 0.001 52.129 52.037 0.151 0.000 0.690 318 A CB 1.758 20.808 19.000 0.084 0.000 1.287 318 A HN 1.724 nan 8.150 nan 0.000 0.402 319 T N -1.718 112.970 114.554 0.224 0.000 2.807 319 T HA 0.634 4.987 4.350 0.005 0.000 0.277 319 T C 1.364 176.185 174.700 0.202 0.000 1.006 319 T CA 0.119 62.337 62.100 0.197 0.000 1.006 319 T CB 1.001 70.040 68.868 0.285 0.000 1.274 319 T HN 1.471 nan 8.240 nan 0.000 0.569 320 G N -0.157 108.745 108.800 0.170 0.000 2.469 320 G HA2 0.077 4.040 3.960 0.005 0.000 0.219 320 G HA3 0.077 4.040 3.960 0.005 0.000 0.219 320 G C 1.183 176.175 174.900 0.154 0.000 1.150 320 G CA 0.712 45.894 45.100 0.137 0.000 0.763 320 G HN 1.178 nan 8.290 nan 0.000 0.561 321 G N -1.430 107.505 108.800 0.225 0.000 3.324 321 G HA2 0.479 4.442 3.960 0.005 0.000 0.251 321 G HA3 0.479 4.442 3.960 0.005 0.000 0.251 321 G C -0.434 174.421 174.900 -0.075 0.000 1.072 321 G CA -0.474 44.664 45.100 0.063 0.000 0.787 321 G HN 0.199 nan 8.290 nan 0.000 0.537 322 F N -0.452 119.633 119.950 0.224 0.000 2.588 322 F HA 0.667 5.197 4.527 0.005 0.000 0.310 322 F C 0.272 176.216 175.800 0.239 0.000 1.082 322 F CA -1.064 57.106 58.000 0.284 0.000 0.929 322 F CB 2.489 41.678 39.000 0.315 0.000 1.254 322 F HN 0.018 nan 8.300 nan 0.000 0.455 323 G N 0.839 109.912 108.800 0.455 0.000 2.666 323 G HA2 0.579 4.542 3.960 0.005 0.000 0.303 323 G HA3 0.579 4.542 3.960 0.005 0.000 0.303 323 G C -1.461 173.620 174.900 0.301 0.000 1.412 323 G CA -0.747 44.514 45.100 0.268 0.000 0.979 323 G HN 0.730 nan 8.290 nan 0.000 0.507 324 S N 0.782 116.625 115.700 0.239 0.000 2.599 324 S HA 0.849 5.322 4.470 0.005 0.000 0.294 324 S C -1.480 173.313 174.600 0.322 0.000 1.094 324 S CA -0.966 57.395 58.200 0.268 0.000 0.931 324 S CB 2.428 65.781 63.200 0.255 0.000 1.093 324 S HN 1.009 nan 8.310 nan 0.000 0.488 325 Y N 0.217 120.623 120.300 0.177 0.000 2.519 325 Y HA 0.625 5.177 4.550 0.004 0.000 0.336 325 Y C -1.966 174.087 175.900 0.254 0.000 1.089 325 Y CA -0.935 57.284 58.100 0.199 0.000 1.025 325 Y CB 1.618 40.192 38.460 0.190 0.000 1.318 325 Y HN 0.780 nan 8.280 nan 0.000 0.452 326 V N 4.307 124.065 119.914 -0.261 0.000 2.638 326 V HA 0.975 5.098 4.120 0.005 0.000 0.306 326 V C -0.861 174.981 176.094 -0.420 0.000 1.052 326 V CA -0.311 61.917 62.300 -0.120 0.000 0.885 326 V CB 1.508 33.528 31.823 0.328 0.000 0.999 326 V HN 1.006 nan 8.190 nan 0.000 0.424 327 A N 4.584 127.188 122.820 -0.360 0.000 2.520 327 A HA 1.042 5.365 4.320 0.005 0.000 0.298 327 A C -1.294 176.013 177.584 -0.462 0.000 1.051 327 A CA -0.513 51.179 52.037 -0.576 0.000 0.690 327 A CB 1.830 20.387 19.000 -0.738 0.000 1.281 327 A HN 1.462 nan 8.150 nan 0.000 0.402 328 F N -0.801 118.689 119.950 -0.766 0.000 2.693 328 F HA 0.829 5.359 4.527 0.006 0.000 0.309 328 F C -1.467 173.969 175.800 -0.606 0.000 1.129 328 F CA -1.252 56.382 58.000 -0.610 0.000 0.948 328 F CB 1.245 39.955 39.000 -0.484 0.000 1.315 328 F HN 0.301 nan 8.300 nan 0.000 0.447 329 I N 2.373 122.753 120.570 -0.316 0.000 2.466 329 I HA 0.334 4.508 4.170 0.005 0.000 0.279 329 I C -2.197 173.798 176.117 -0.203 0.000 1.033 329 I CA -1.786 59.294 61.300 -0.367 0.000 1.123 329 I CB 1.930 39.570 38.000 -0.600 0.000 1.237 329 I HN 0.381 nan 8.210 nan 0.000 0.460 330 P HA -0.189 nan 4.420 nan 0.000 0.216 330 P C 1.438 178.665 177.300 -0.122 0.000 1.150 330 P CA 1.129 64.184 63.100 -0.074 0.000 0.837 330 P CB 0.326 31.997 31.700 -0.049 0.000 0.786 331 E N -0.013 120.107 120.200 -0.135 0.000 2.171 331 E HA -0.225 4.129 4.350 0.005 0.000 0.197 331 E C 1.111 177.625 176.600 -0.143 0.000 0.997 331 E CA 1.121 57.452 56.400 -0.116 0.000 0.810 331 E CB -0.046 29.605 29.700 -0.082 0.000 0.738 331 E HN 0.068 nan 8.360 nan 0.000 0.467 332 K N 0.266 120.539 120.400 -0.211 0.000 2.374 332 K HA 0.033 4.356 4.320 0.005 0.000 0.196 332 K C -0.233 176.253 176.600 -0.190 0.000 1.023 332 K CA 0.309 56.471 56.287 -0.208 0.000 1.103 332 K CB 0.392 32.719 32.500 -0.288 0.000 0.848 332 K HN 0.207 nan 8.250 nan 0.000 0.528 333 E N 0.678 120.775 120.200 -0.173 0.000 2.360 333 E HA -0.233 4.120 4.350 0.005 0.000 0.238 333 E C -0.593 175.914 176.600 -0.154 0.000 1.186 333 E CA 0.222 56.524 56.400 -0.163 0.000 0.719 333 E CB -1.776 27.825 29.700 -0.165 0.000 1.236 333 E HN 0.059 nan 8.360 nan 0.000 0.386 334 L N -0.311 120.824 121.223 -0.146 0.000 2.408 334 L HA 0.812 5.155 4.340 0.005 0.000 0.268 334 L C 0.055 176.867 176.870 -0.096 0.000 0.986 334 L CA 0.191 54.970 54.840 -0.102 0.000 0.820 334 L CB 2.154 44.137 42.059 -0.126 0.000 1.303 334 L HN 0.108 nan 8.230 nan 0.000 0.411 335 G N 3.996 112.770 108.800 -0.044 0.000 2.623 335 G HA2 0.626 4.589 3.960 0.005 0.000 0.290 335 G HA3 0.626 4.589 3.960 0.005 0.000 0.290 335 G C -2.236 172.671 174.900 0.010 0.000 1.437 335 G CA -0.471 44.604 45.100 -0.041 0.000 0.798 335 G HN 0.782 nan 8.290 nan 0.000 0.488 336 I N -0.189 120.390 120.570 0.015 0.000 2.827 336 I HA 0.656 4.829 4.170 0.005 0.000 0.298 336 I C -1.306 174.876 176.117 0.108 0.000 1.235 336 I CA -1.007 60.345 61.300 0.087 0.000 1.021 336 I CB 2.355 40.427 38.000 0.120 0.000 1.259 336 I HN 0.374 nan 8.210 nan 0.000 0.427 337 V N 7.188 127.202 119.914 0.168 0.000 2.588 337 V HA 0.525 4.648 4.120 0.005 0.000 0.304 337 V C -0.494 175.733 176.094 0.221 0.000 1.042 337 V CA -0.450 61.967 62.300 0.195 0.000 0.877 337 V CB 1.819 33.771 31.823 0.216 0.000 0.996 337 V HN 0.638 nan 8.190 nan 0.000 0.425 338 M N 6.113 125.855 119.600 0.238 0.000 2.142 338 M HA 0.597 5.080 4.480 0.005 0.000 0.299 338 M C -1.306 175.096 176.300 0.170 0.000 0.960 338 M CA -0.140 55.297 55.300 0.229 0.000 0.920 338 M CB 1.822 34.604 32.600 0.302 0.000 1.541 338 M HN 0.387 nan 8.290 nan 0.000 0.429 339 L N 3.016 124.238 121.223 -0.002 0.000 2.325 339 L HA 0.947 5.290 4.340 0.005 0.000 0.281 339 L C -0.387 176.335 176.870 -0.246 0.000 1.004 339 L CA -0.696 54.003 54.840 -0.234 0.000 0.823 339 L CB 1.686 43.273 42.059 -0.786 0.000 1.236 339 L HN 0.785 nan 8.230 nan 0.000 0.415 340 A N 2.093 125.035 122.820 0.203 0.000 2.401 340 A HA 0.585 4.908 4.320 0.005 0.000 0.310 340 A C -0.225 177.729 177.584 0.616 0.000 1.075 340 A CA -0.740 51.543 52.037 0.411 0.000 0.746 340 A CB 1.205 20.427 19.000 0.370 0.000 1.277 340 A HN 0.754 nan 8.150 nan 0.000 0.425 341 N N 1.214 120.211 118.700 0.496 0.000 2.455 341 N HA 0.148 4.891 4.740 0.005 0.000 0.258 341 N C -0.427 175.073 175.510 -0.018 0.000 1.158 341 N CA -0.091 52.948 53.050 -0.019 0.000 0.893 341 N CB 0.232 38.695 38.487 -0.039 0.000 1.173 341 N HN 0.601 nan 8.380 nan 0.000 0.503 342 K N 0.142 120.624 120.400 0.136 0.000 2.498 342 K HA 0.261 4.584 4.320 0.005 0.000 0.254 342 K C -1.617 175.157 176.600 0.289 0.000 0.933 342 K CA -0.730 55.653 56.287 0.161 0.000 0.806 342 K CB 1.351 33.937 32.500 0.144 0.000 1.301 342 K HN -0.021 nan 8.250 nan 0.000 0.432 343 N N 3.696 122.535 118.700 0.231 0.000 2.439 343 N HA 0.150 4.893 4.740 0.005 0.000 0.243 343 N C -1.513 174.129 175.510 0.220 0.000 1.088 343 N CA -0.118 53.064 53.050 0.221 0.000 0.940 343 N CB 0.031 38.609 38.487 0.152 0.000 1.180 343 N HN 0.479 nan 8.380 nan 0.000 0.505 344 Y N 1.357 121.699 120.300 0.069 0.000 2.587 344 Y HA 0.794 5.347 4.550 0.005 0.000 0.337 344 Y C -2.560 173.357 175.900 0.029 0.000 1.065 344 Y CA -3.077 55.047 58.100 0.040 0.000 1.126 344 Y CB 0.132 38.611 38.460 0.031 0.000 1.279 344 Y HN 0.298 nan 8.280 nan 0.000 0.489 345 P HA 0.052 nan 4.420 nan 0.000 0.266 345 P C 0.037 177.219 177.300 -0.197 0.000 1.195 345 P CA 0.099 63.157 63.100 -0.069 0.000 0.768 345 P CB 0.762 32.467 31.700 0.009 0.000 0.838 346 N N 3.770 122.358 118.700 -0.187 0.000 2.094 346 N HA -0.137 4.606 4.740 0.005 0.000 0.191 346 N C -0.929 174.472 175.510 -0.182 0.000 1.023 346 N CA 1.904 54.824 53.050 -0.217 0.000 0.857 346 N CB -1.847 36.543 38.487 -0.162 0.000 1.013 346 N HN 0.451 nan 8.380 nan 0.000 0.426 347 P HA -0.024 nan 4.420 nan 0.000 0.218 347 P C 1.095 178.368 177.300 -0.044 0.000 1.149 347 P CA 1.267 64.320 63.100 -0.078 0.000 0.817 347 P CB -0.047 31.622 31.700 -0.052 0.000 0.785 348 A N 0.173 122.993 122.820 0.001 0.000 1.933 348 A HA -0.223 4.101 4.320 0.005 0.000 0.218 348 A C 2.192 179.843 177.584 0.113 0.000 1.175 348 A CA 1.441 53.533 52.037 0.091 0.000 0.628 348 A CB -0.947 18.181 19.000 0.213 0.000 0.814 348 A HN 0.120 nan 8.150 nan 0.000 0.444 349 R N -0.623 119.888 120.500 0.018 0.000 2.073 349 R HA -0.071 4.272 4.340 0.005 0.000 0.234 349 R C 1.994 178.222 176.300 -0.121 0.000 1.134 349 R CA 1.522 57.609 56.100 -0.022 0.000 0.952 349 R CB -0.745 29.397 30.300 -0.262 0.000 0.850 349 R HN 0.371 nan 8.270 nan 0.000 0.433 350 V N 1.725 121.475 119.914 -0.274 0.000 2.358 350 V HA -0.230 3.894 4.120 0.005 0.000 0.246 350 V C 2.115 178.287 176.094 0.130 0.000 1.047 350 V CA 1.865 64.067 62.300 -0.163 0.000 1.035 350 V CB -0.542 31.193 31.823 -0.146 0.000 0.658 350 V HN 0.309 nan 8.190 nan 0.000 0.452 351 D N 0.533 120.981 120.400 0.079 0.000 2.092 351 D HA -0.191 4.453 4.640 0.005 0.000 0.193 351 D C 2.205 178.636 176.300 0.218 0.000 0.994 351 D CA 1.919 56.000 54.000 0.136 0.000 0.828 351 D CB -0.007 40.836 40.800 0.072 0.000 0.963 351 D HN 0.379 nan 8.370 nan 0.000 0.450 352 A N 0.936 123.860 122.820 0.173 0.000 1.877 352 A HA -0.057 4.266 4.320 0.005 0.000 0.216 352 A C 2.444 180.172 177.584 0.241 0.000 1.186 352 A CA 2.722 54.860 52.037 0.168 0.000 0.620 352 A CB -0.983 18.094 19.000 0.128 0.000 0.822 352 A HN 0.325 nan 8.150 nan 0.000 0.443 353 A N -1.254 121.777 122.820 0.351 0.000 1.908 353 A HA -0.214 4.109 4.320 0.005 0.000 0.218 353 A C 2.129 180.045 177.584 0.553 0.000 1.181 353 A CA 1.466 53.798 52.037 0.492 0.000 0.627 353 A CB -0.964 18.519 19.000 0.804 0.000 0.818 353 A HN 0.880 nan 8.150 nan 0.000 0.445 354 W N 0.656 122.183 121.300 0.379 0.000 2.355 354 W HA -0.205 4.453 4.660 -0.004 0.000 0.309 354 W C 1.909 178.556 176.519 0.214 0.000 1.206 354 W CA 1.994 59.510 57.345 0.285 0.000 1.284 354 W CB -0.251 29.249 29.460 0.067 0.000 1.145 354 W HN 0.399 nan 8.180 nan 0.000 0.502 355 Q N 0.681 120.584 119.800 0.172 0.000 2.096 355 Q HA -0.208 4.135 4.340 0.005 0.000 0.204 355 Q C 2.212 178.180 176.000 -0.054 0.000 0.982 355 Q CA 2.055 57.869 55.803 0.019 0.000 0.850 355 Q CB -1.041 27.750 28.738 0.089 0.000 0.901 355 Q HN 0.492 nan 8.270 nan 0.000 0.422 356 I N 0.208 120.791 120.570 0.022 0.000 2.133 356 I HA -0.250 3.923 4.170 0.005 0.000 0.238 356 I C 2.303 178.405 176.117 -0.025 0.000 1.074 356 I CA 0.884 62.185 61.300 0.001 0.000 1.342 356 I CB -0.313 37.708 38.000 0.035 0.000 1.053 356 I HN 0.099 nan 8.210 nan 0.000 0.404 357 L N 0.305 121.539 121.223 0.019 0.000 2.093 357 L HA -0.201 4.143 4.340 0.005 0.000 0.208 357 L C 2.207 179.005 176.870 -0.118 0.000 1.085 357 L CA 1.299 56.139 54.840 -0.000 0.000 0.755 357 L CB -0.786 41.339 42.059 0.109 0.000 0.904 357 L HN 0.331 nan 8.230 nan 0.000 0.435 358 N N 0.367 118.850 118.700 -0.361 0.000 2.309 358 N HA -0.112 4.631 4.740 0.005 0.000 0.182 358 N C 1.733 177.131 175.510 -0.186 0.000 1.018 358 N CA 1.172 53.950 53.050 -0.454 0.000 0.876 358 N CB 0.069 37.911 38.487 -1.076 0.000 0.972 358 N HN 0.272 nan 8.380 nan 0.000 0.434 359 A N -0.193 122.542 122.820 -0.143 0.000 1.969 359 A HA 0.033 4.357 4.320 0.005 0.000 0.218 359 A C 1.982 179.549 177.584 -0.028 0.000 1.169 359 A CA 0.844 52.840 52.037 -0.069 0.000 0.635 359 A CB -0.325 18.637 19.000 -0.065 0.000 0.810 359 A HN 0.338 nan 8.150 nan 0.000 0.445 360 L N -0.480 120.736 121.223 -0.012 0.000 2.513 360 L HA 0.068 4.411 4.340 0.005 0.000 0.222 360 L C 1.296 178.251 176.870 0.141 0.000 1.096 360 L CA -0.123 54.758 54.840 0.068 0.000 0.857 360 L CB -0.295 41.810 42.059 0.076 0.000 1.026 360 L HN 0.568 nan 8.230 nan 0.000 0.469 361 Q N 0.000 119.836 119.800 0.061 0.000 2.315 361 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 361 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 361 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481