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 2exy_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.987 176.094 -0.179 0.000 1.182 2 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 2 V CB 0.000 31.627 31.823 -0.327 0.000 1.184 3 R N 3.271 123.706 120.500 -0.108 0.000 2.494 3 R HA 0.781 5.121 4.340 0.001 0.000 0.305 3 R C -1.633 174.633 176.300 -0.055 0.000 0.959 3 R CA -0.959 55.098 56.100 -0.072 0.000 0.864 3 R CB 2.487 32.772 30.300 -0.025 0.000 1.159 3 R HN 0.585 nan 8.270 nan 0.000 0.446 4 L N 4.755 125.945 121.223 -0.054 0.000 2.324 4 L HA 0.356 4.697 4.340 0.001 0.000 0.274 4 L C -1.157 175.718 176.870 0.008 0.000 1.012 4 L CA -0.396 54.431 54.840 -0.022 0.000 0.859 4 L CB 1.448 43.482 42.059 -0.040 0.000 1.224 4 L HN 0.396 nan 8.230 nan 0.000 0.429 5 L N 5.873 127.103 121.223 0.011 0.000 2.318 5 L HA 0.490 4.831 4.340 0.001 0.000 0.277 5 L C -0.487 176.409 176.870 0.042 0.000 1.008 5 L CA -0.305 54.552 54.840 0.028 0.000 0.846 5 L CB 1.411 43.480 42.059 0.017 0.000 1.220 5 L HN 0.641 nan 8.230 nan 0.000 0.423 6 E N 3.371 123.621 120.200 0.084 0.000 2.166 6 E HA 0.422 4.773 4.350 0.001 0.000 0.275 6 E C -0.650 176.032 176.600 0.136 0.000 0.941 6 E CA -0.471 56.011 56.400 0.137 0.000 0.784 6 E CB 2.000 31.843 29.700 0.238 0.000 1.115 6 E HN 0.548 nan 8.360 nan 0.000 0.399 7 S N 1.926 117.703 115.700 0.129 0.000 2.589 7 S HA 0.742 5.213 4.470 0.001 0.000 0.272 7 S C 1.227 175.886 174.600 0.099 0.000 1.096 7 S CA 0.137 58.392 58.200 0.093 0.000 0.985 7 S CB 0.651 63.893 63.200 0.070 0.000 1.278 7 S HN 1.115 nan 8.310 nan 0.000 0.528 8 G N 0.177 109.015 108.800 0.063 0.000 2.550 8 G HA2 -0.168 3.793 3.960 0.001 0.000 0.233 8 G HA3 -0.168 3.793 3.960 0.001 0.000 0.233 8 G C 0.916 175.806 174.900 -0.016 0.000 1.170 8 G CA 0.529 45.651 45.100 0.038 0.000 0.693 8 G HN 1.568 nan 8.290 nan 0.000 0.512 9 G N -0.056 108.722 108.800 -0.037 0.000 2.777 9 G HA2 0.528 4.488 3.960 0.001 0.000 0.286 9 G HA3 0.528 4.488 3.960 0.001 0.000 0.286 9 G C 1.083 175.940 174.900 -0.071 0.000 1.283 9 G CA 1.946 46.991 45.100 -0.092 0.000 1.060 9 G HN 2.252 nan 8.290 nan 0.000 0.641 10 G N -1.835 106.914 108.800 -0.086 0.000 2.292 10 G HA2 0.388 4.349 3.960 0.001 0.000 0.194 10 G HA3 0.388 4.349 3.960 0.001 0.000 0.194 10 G C -1.496 173.378 174.900 -0.043 0.000 1.329 10 G CA -0.087 44.982 45.100 -0.052 0.000 1.100 10 G HN 1.396 nan 8.290 nan 0.000 0.470 11 L N 1.170 122.395 121.223 0.003 0.000 2.296 11 L HA 0.814 5.154 4.340 0.001 0.000 0.286 11 L C 0.130 177.017 176.870 0.029 0.000 1.023 11 L CA -0.782 54.080 54.840 0.036 0.000 0.812 11 L CB 1.462 43.586 42.059 0.108 0.000 1.223 11 L HN 1.402 nan 8.230 nan 0.000 0.421 12 V N 2.308 122.236 119.914 0.022 0.000 2.888 12 V HA 0.595 4.715 4.120 0.001 0.000 0.309 12 V C -0.868 175.239 176.094 0.021 0.000 1.114 12 V CA -0.896 61.409 62.300 0.008 0.000 0.940 12 V CB 1.515 33.322 31.823 -0.025 0.000 1.021 12 V HN 0.841 nan 8.190 nan 0.000 0.426 13 Q N 2.645 122.455 119.800 0.016 0.000 2.261 13 Q HA 0.574 4.915 4.340 0.001 0.000 0.252 13 Q C -2.645 173.356 176.000 0.002 0.000 0.915 13 Q CA -1.862 53.950 55.803 0.015 0.000 0.915 13 Q CB 0.474 29.218 28.738 0.010 0.000 1.204 13 Q HN 0.546 nan 8.270 nan 0.000 0.421 14 P HA -0.155 nan 4.420 nan 0.000 0.266 14 P C 0.598 177.888 177.300 -0.017 0.000 1.162 14 P CA 1.951 65.048 63.100 -0.006 0.000 0.758 14 P CB 0.157 31.855 31.700 -0.002 0.000 0.774 15 G N 1.465 110.249 108.800 -0.027 0.000 2.153 15 G HA2 -0.150 3.810 3.960 0.001 0.000 0.252 15 G HA3 -0.150 3.810 3.960 0.001 0.000 0.252 15 G C 0.606 175.483 174.900 -0.038 0.000 0.994 15 G CA -0.081 44.998 45.100 -0.035 0.000 0.698 15 G HN 0.900 nan 8.290 nan 0.000 0.521 16 G N -1.220 107.558 108.800 -0.037 0.000 2.557 16 G HA2 0.709 4.669 3.960 0.001 0.000 0.302 16 G HA3 0.709 4.669 3.960 0.001 0.000 0.302 16 G C -0.289 174.580 174.900 -0.051 0.000 1.311 16 G CA 0.327 45.404 45.100 -0.037 0.000 1.030 16 G HN 0.928 nan 8.290 nan 0.000 0.509 17 S N -0.605 115.065 115.700 -0.049 0.000 2.575 17 S HA 0.573 5.044 4.470 0.001 0.000 0.278 17 S C -0.748 173.818 174.600 -0.057 0.000 1.139 17 S CA -0.532 57.634 58.200 -0.058 0.000 0.954 17 S CB 1.266 64.434 63.200 -0.053 0.000 1.054 17 S HN 0.833 nan 8.310 nan 0.000 0.483 18 L N 0.368 121.547 121.223 -0.073 0.000 2.436 18 L HA 0.701 5.041 4.340 0.001 0.000 0.268 18 L C -0.832 175.993 176.870 -0.076 0.000 0.974 18 L CA -0.841 53.954 54.840 -0.075 0.000 0.826 18 L CB 1.775 43.774 42.059 -0.100 0.000 1.291 18 L HN 0.482 nan 8.230 nan 0.000 0.406 19 K N 4.434 124.808 120.400 -0.043 0.000 2.231 19 K HA 0.474 4.795 4.320 0.001 0.000 0.275 19 K C -0.737 175.884 176.600 0.034 0.000 1.105 19 K CA -0.532 55.749 56.287 -0.008 0.000 0.931 19 K CB 0.552 33.049 32.500 -0.006 0.000 1.296 19 K HN 0.693 nan 8.250 nan 0.000 0.446 20 L N 2.398 123.606 121.223 -0.026 0.000 2.426 20 L HA 0.144 4.484 4.340 0.001 0.000 0.271 20 L C 0.265 177.298 176.870 0.271 0.000 1.169 20 L CA 0.017 54.867 54.840 0.017 0.000 0.836 20 L CB 1.319 43.240 42.059 -0.231 0.000 1.112 20 L HN 0.566 nan 8.230 nan 0.000 0.465 21 S N 1.057 116.948 115.700 0.319 0.000 2.607 21 S HA 0.543 5.013 4.470 0.001 0.000 0.303 21 S C -0.917 173.850 174.600 0.279 0.000 1.086 21 S CA -0.595 57.795 58.200 0.316 0.000 0.995 21 S CB 2.175 65.516 63.200 0.234 0.000 1.084 21 S HN 0.750 nan 8.310 nan 0.000 0.507 22 c N 2.509 121.154 118.600 0.075 0.000 2.679 22 c HA 0.770 5.341 4.570 0.001 0.000 0.354 22 c C -0.227 173.790 174.090 -0.120 0.000 1.067 22 c CA -0.494 55.828 56.329 -0.012 0.000 1.317 22 c CB -1.033 41.377 42.510 -0.166 0.000 1.843 22 c HN 0.966 nan 8.230 nan 0.000 0.459 23 A N 4.520 127.291 122.820 -0.081 0.000 2.301 23 A HA 0.834 5.155 4.320 0.001 0.000 0.298 23 A C 0.351 177.890 177.584 -0.075 0.000 1.185 23 A CA 0.290 52.257 52.037 -0.118 0.000 0.830 23 A CB 0.714 19.671 19.000 -0.071 0.000 1.112 23 A HN 1.955 nan 8.150 nan 0.000 0.508 24 A N 2.198 124.950 122.820 -0.114 0.000 2.306 24 A HA 0.873 5.193 4.320 0.001 0.000 0.330 24 A C 0.181 177.824 177.584 0.098 0.000 1.146 24 A CA 0.130 52.214 52.037 0.078 0.000 0.827 24 A CB 0.714 19.836 19.000 0.203 0.000 1.178 24 A HN 2.153 nan 8.150 nan 0.000 0.490 25 S N -0.634 115.210 115.700 0.240 0.000 2.543 25 S HA 0.641 5.112 4.470 0.001 0.000 0.274 25 S C 0.097 174.847 174.600 0.250 0.000 1.149 25 S CA 0.104 58.415 58.200 0.184 0.000 0.866 25 S CB 0.933 64.175 63.200 0.071 0.000 1.111 25 S HN 2.646 nan 8.310 nan 0.000 0.457 26 G N 0.602 109.546 108.800 0.240 0.000 2.144 26 G HA2 0.172 4.133 3.960 0.001 0.000 0.218 26 G HA3 0.172 4.133 3.960 0.001 0.000 0.218 26 G C -0.276 174.836 174.900 0.354 0.000 0.988 26 G CA 0.497 45.715 45.100 0.196 0.000 0.659 26 G HN 2.173 nan 8.290 nan 0.000 0.522 27 F N -1.765 118.209 119.950 0.040 0.000 2.944 27 F HA 0.639 5.166 4.527 0.000 0.000 0.324 27 F C -1.337 174.549 175.800 0.143 0.000 1.151 27 F CA -2.173 55.877 58.000 0.084 0.000 0.883 27 F CB 0.378 39.411 39.000 0.055 0.000 1.341 27 F HN 0.031 nan 8.300 nan 0.000 0.456 28 D N 1.245 121.652 120.400 0.011 0.000 2.325 28 D HA 0.158 4.799 4.640 0.001 0.000 0.251 28 D C 0.662 176.790 176.300 -0.286 0.000 1.196 28 D CA 0.025 53.971 54.000 -0.089 0.000 0.866 28 D CB 0.331 41.157 40.800 0.044 0.000 1.101 28 D HN 0.537 nan 8.370 nan 0.000 0.476 29 Y N 3.192 123.199 120.300 -0.488 0.000 2.165 29 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 29 Y C 1.108 176.941 175.900 -0.111 0.000 1.155 29 Y CA 0.975 58.812 58.100 -0.438 0.000 1.164 29 Y CB -0.372 37.923 38.460 -0.276 0.000 0.978 29 Y HN 0.309 nan 8.280 nan 0.000 0.513 30 S N 0.261 115.926 115.700 -0.058 0.000 2.632 30 S HA 0.057 4.528 4.470 0.001 0.000 0.254 30 S C 0.806 175.374 174.600 -0.055 0.000 1.291 30 S CA 0.016 58.167 58.200 -0.081 0.000 0.974 30 S CB 0.351 63.536 63.200 -0.025 0.000 1.016 30 S HN 0.346 nan 8.310 nan 0.000 0.579 31 R N -1.956 118.511 120.500 -0.055 0.000 4.018 31 R HA -0.209 4.131 4.340 0.001 0.000 0.412 31 R C -1.000 175.239 176.300 -0.102 0.000 1.112 31 R CA 1.530 57.586 56.100 -0.075 0.000 1.358 31 R CB -2.118 28.092 30.300 -0.150 0.000 1.925 31 R HN 0.705 nan 8.270 nan 0.000 0.561 32 Y N -1.075 119.252 120.300 0.046 0.000 2.364 32 Y HA 0.308 4.859 4.550 0.001 0.000 0.340 32 Y C 0.134 176.092 175.900 0.098 0.000 0.975 32 Y CA -1.096 57.090 58.100 0.144 0.000 1.089 32 Y CB 1.185 39.686 38.460 0.068 0.000 1.192 32 Y HN -0.098 nan 8.280 nan 0.000 0.454 33 W N 5.612 127.102 121.300 0.316 0.000 2.358 33 W HA 0.388 5.048 4.660 0.001 0.000 0.307 33 W C -0.715 175.889 176.519 0.140 0.000 1.203 33 W CA -0.676 56.763 57.345 0.156 0.000 1.279 33 W CB 0.600 30.145 29.460 0.142 0.000 1.264 33 W HN 0.209 nan 8.180 nan 0.000 0.474 34 M N 3.336 123.026 119.600 0.150 0.000 2.318 34 M HA 0.408 4.889 4.480 0.001 0.000 0.347 34 M C 0.369 176.746 176.300 0.128 0.000 1.175 34 M CA -0.466 54.889 55.300 0.092 0.000 1.075 34 M CB 1.246 33.838 32.600 -0.013 0.000 1.614 34 M HN 0.457 nan 8.290 nan 0.000 0.456 35 S N 1.248 117.010 115.700 0.103 0.000 2.685 35 S HA 0.818 5.288 4.470 0.001 0.000 0.282 35 S C -2.012 172.585 174.600 -0.006 0.000 1.159 35 S CA -0.781 57.549 58.200 0.217 0.000 0.833 35 S CB 1.650 65.211 63.200 0.602 0.000 1.151 35 S HN 0.663 nan 8.310 nan 0.000 0.485 36 W N -0.092 121.261 121.300 0.087 0.000 2.844 36 W HA 0.756 5.417 4.660 0.002 0.000 0.340 36 W C -1.263 175.185 176.519 -0.118 0.000 1.093 36 W CA -0.585 56.752 57.345 -0.014 0.000 1.212 36 W CB 2.289 31.703 29.460 -0.075 0.000 1.422 36 W HN 0.611 nan 8.180 nan 0.000 0.515 37 V N 2.903 122.939 119.914 0.202 0.000 2.777 37 V HA 0.551 4.672 4.120 0.001 0.000 0.306 37 V C -0.572 175.598 176.094 0.125 0.000 1.112 37 V CA -1.323 61.024 62.300 0.078 0.000 0.917 37 V CB 1.972 33.797 31.823 0.003 0.000 1.018 37 V HN 0.576 nan 8.190 nan 0.000 0.426 38 R N 3.330 123.761 120.500 -0.115 0.000 2.637 38 R HA 0.774 5.114 4.340 0.001 0.000 0.291 38 R C -0.925 175.318 176.300 -0.095 0.000 0.963 38 R CA -0.801 55.118 56.100 -0.302 0.000 0.901 38 R CB 2.360 32.111 30.300 -0.915 0.000 1.160 38 R HN 0.697 nan 8.270 nan 0.000 0.457 39 Q N 2.708 122.466 119.800 -0.070 0.000 2.357 39 Q HA 0.448 4.789 4.340 0.001 0.000 0.266 39 Q C -1.169 174.821 176.000 -0.016 0.000 1.021 39 Q CA -0.630 55.181 55.803 0.013 0.000 0.784 39 Q CB 1.919 30.722 28.738 0.108 0.000 1.243 39 Q HN 0.829 nan 8.270 nan 0.000 0.465 40 A N 5.513 128.337 122.820 0.007 0.000 2.401 40 A HA 0.427 4.748 4.320 0.001 0.000 0.259 40 A C -2.280 175.318 177.584 0.024 0.000 1.103 40 A CA -1.283 50.770 52.037 0.026 0.000 0.789 40 A CB -0.060 18.961 19.000 0.036 0.000 1.035 40 A HN 0.622 nan 8.150 nan 0.000 0.491 41 P HA 0.086 nan 4.420 nan 0.000 0.257 41 P C 1.243 178.556 177.300 0.023 0.000 1.162 41 P CA 2.266 65.376 63.100 0.017 0.000 0.762 41 P CB 0.340 32.053 31.700 0.022 0.000 0.753 42 G N 2.797 111.607 108.800 0.017 0.000 2.550 42 G HA2 -0.271 3.690 3.960 0.001 0.000 0.233 42 G HA3 -0.271 3.690 3.960 0.001 0.000 0.233 42 G C 0.550 175.462 174.900 0.021 0.000 1.170 42 G CA 0.076 45.187 45.100 0.019 0.000 0.693 42 G HN 0.491 nan 8.290 nan 0.000 0.512 43 K N 1.514 121.930 120.400 0.026 0.000 2.284 43 K HA 0.494 4.814 4.320 0.001 0.000 0.243 43 K C 1.371 177.990 176.600 0.031 0.000 1.075 43 K CA 0.333 56.638 56.287 0.030 0.000 0.868 43 K CB -0.469 32.052 32.500 0.035 0.000 1.157 43 K HN 0.509 nan 8.250 nan 0.000 0.512 44 G N -0.305 108.518 108.800 0.038 0.000 2.641 44 G HA2 0.473 4.433 3.960 0.001 0.000 0.239 44 G HA3 0.473 4.433 3.960 0.001 0.000 0.239 44 G C -0.736 174.201 174.900 0.060 0.000 1.402 44 G CA -0.542 44.584 45.100 0.044 0.000 1.046 44 G HN 0.216 nan 8.290 nan 0.000 0.565 45 L N -0.993 120.278 121.223 0.080 0.000 2.344 45 L HA 0.633 4.974 4.340 0.001 0.000 0.272 45 L C -0.085 176.849 176.870 0.107 0.000 1.035 45 L CA -0.614 54.295 54.840 0.115 0.000 0.807 45 L CB 1.486 43.650 42.059 0.176 0.000 1.237 45 L HN 0.370 nan 8.230 nan 0.000 0.442 46 K N 0.957 121.409 120.400 0.087 0.000 2.541 46 K HA 0.281 4.602 4.320 0.001 0.000 0.250 46 K C -1.648 175.002 176.600 0.083 0.000 0.950 46 K CA -0.528 55.813 56.287 0.089 0.000 0.805 46 K CB 1.866 34.391 32.500 0.042 0.000 1.166 46 K HN 0.550 nan 8.250 nan 0.000 0.430 47 W N 5.534 126.829 121.300 -0.007 0.000 2.210 47 W HA 0.070 4.730 4.660 0.001 0.000 0.330 47 W C -0.006 176.492 176.519 -0.035 0.000 1.334 47 W CA -0.202 57.136 57.345 -0.012 0.000 1.227 47 W CB 0.385 29.904 29.460 0.098 0.000 1.178 47 W HN 0.538 nan 8.180 nan 0.000 0.560 48 I N 4.206 124.275 120.570 -0.834 0.000 3.313 48 I HA 0.350 4.521 4.170 0.001 0.000 0.233 48 I C 1.322 176.568 176.117 -1.451 0.000 1.050 48 I CA 1.152 61.862 61.300 -0.982 0.000 1.499 48 I CB -1.352 36.145 38.000 -0.839 0.000 1.373 48 I HN 0.554 nan 8.210 nan 0.000 0.458 49 G N 0.312 108.392 108.800 -1.200 0.000 2.921 49 G HA2 0.616 4.576 3.960 0.001 0.000 0.291 49 G HA3 0.616 4.576 3.960 0.001 0.000 0.291 49 G C -1.559 173.334 174.900 -0.013 0.000 1.370 49 G CA -0.268 44.255 45.100 -0.961 0.000 0.847 49 G HN 0.345 nan 8.290 nan 0.000 0.532 50 E N -1.549 118.782 120.200 0.218 0.000 2.363 50 E HA 0.556 4.907 4.350 0.001 0.000 0.281 50 E C -1.872 174.808 176.600 0.133 0.000 0.953 50 E CA -0.873 55.755 56.400 0.380 0.000 0.778 50 E CB 2.551 32.623 29.700 0.620 0.000 1.220 50 E HN 0.596 nan 8.360 nan 0.000 0.431 51 I N 3.740 124.333 120.570 0.038 0.000 2.476 51 I HA 0.251 4.421 4.170 0.001 0.000 0.281 51 I C -0.399 175.430 176.117 -0.481 0.000 1.040 51 I CA -0.781 60.420 61.300 -0.164 0.000 1.094 51 I CB 0.934 38.894 38.000 -0.067 0.000 1.219 51 I HN 0.779 nan 8.210 nan 0.000 0.450 52 N N 8.027 126.067 118.700 -1.100 0.000 2.237 52 N HA 0.046 4.786 4.740 0.001 0.000 0.222 52 N C -2.174 172.825 175.510 -0.852 0.000 1.311 52 N CA -0.448 51.473 53.050 -1.881 0.000 0.880 52 N CB 0.091 37.325 38.487 -2.089 0.000 1.106 52 N HN 0.318 nan 8.380 nan 0.000 0.435 53 P HA -0.212 nan 4.420 nan 0.000 0.209 53 P C 1.311 178.475 177.300 -0.228 0.000 1.167 53 P CA 2.459 65.356 63.100 -0.339 0.000 0.941 53 P CB -0.200 31.373 31.700 -0.212 0.000 0.787 54 V N -3.194 116.608 119.914 -0.186 0.000 3.488 54 V HA -0.055 4.066 4.120 0.001 0.000 0.273 54 V C 0.620 176.648 176.094 -0.110 0.000 1.209 54 V CA 0.815 63.048 62.300 -0.111 0.000 1.179 54 V CB -2.123 29.654 31.823 -0.077 0.000 0.842 54 V HN 0.374 nan 8.190 nan 0.000 0.515 55 S N -0.303 115.293 115.700 -0.174 0.000 3.533 55 S HA -0.259 4.211 4.470 0.001 0.000 0.347 55 S C 0.995 175.534 174.600 -0.102 0.000 1.101 55 S CA 1.051 59.169 58.200 -0.137 0.000 1.009 55 S CB -2.851 60.321 63.200 -0.047 0.000 0.916 55 S HN 1.851 nan 8.310 nan 0.000 0.496 56 S N -1.316 114.307 115.700 -0.128 0.000 2.605 56 S HA 0.445 4.916 4.470 0.001 0.000 0.217 56 S C 0.343 174.901 174.600 -0.070 0.000 0.958 56 S CA 0.274 58.431 58.200 -0.073 0.000 0.919 56 S CB 0.178 63.345 63.200 -0.056 0.000 0.780 56 S HN 0.730 nan 8.310 nan 0.000 0.507 57 T N 1.903 116.380 114.554 -0.128 0.000 3.041 57 T HA 0.592 4.943 4.350 0.001 0.000 0.321 57 T C -1.184 173.456 174.700 -0.100 0.000 1.184 57 T CA -0.550 61.503 62.100 -0.078 0.000 1.050 57 T CB 1.495 70.333 68.868 -0.049 0.000 1.159 57 T HN 0.285 nan 8.240 nan 0.000 0.469 58 I N 3.377 123.945 120.570 -0.002 0.000 2.611 58 I HA 0.369 4.540 4.170 0.001 0.000 0.287 58 I C -1.317 174.793 176.117 -0.013 0.000 1.184 58 I CA -0.923 60.352 61.300 -0.041 0.000 1.054 58 I CB 1.971 39.963 38.000 -0.012 0.000 1.257 58 I HN 0.467 nan 8.210 nan 0.000 0.435 59 N N 4.951 123.617 118.700 -0.056 0.000 2.312 59 N HA 0.680 5.420 4.740 0.001 0.000 0.296 59 N C -1.413 174.013 175.510 -0.141 0.000 1.193 59 N CA -0.655 52.467 53.050 0.120 0.000 0.773 59 N CB 2.141 40.822 38.487 0.323 0.000 1.435 59 N HN 0.333 nan 8.380 nan 0.000 0.484 60 Y N -0.942 119.429 120.300 0.118 0.000 2.665 60 Y HA 0.452 5.003 4.550 0.001 0.000 0.336 60 Y C 1.002 176.876 175.900 -0.043 0.000 1.085 60 Y CA -0.844 57.165 58.100 -0.153 0.000 1.096 60 Y CB 0.577 39.032 38.460 -0.010 0.000 1.301 60 Y HN 0.414 nan 8.280 nan 0.000 0.493 61 T N -1.375 113.181 114.554 0.004 0.000 2.732 61 T HA 0.298 4.648 4.350 0.001 0.000 0.287 61 T C -2.614 172.214 174.700 0.214 0.000 0.993 61 T CA -1.873 60.349 62.100 0.203 0.000 0.966 61 T CB 0.140 69.096 68.868 0.146 0.000 1.047 61 T HN 0.222 nan 8.240 nan 0.000 0.527 62 P HA 0.238 nan 4.420 nan 0.000 0.263 62 P C -0.666 176.712 177.300 0.131 0.000 1.345 62 P CA 0.029 63.216 63.100 0.145 0.000 1.119 62 P CB -0.331 31.442 31.700 0.122 0.000 1.363 63 S N 2.504 118.280 115.700 0.128 0.000 2.564 63 S HA 0.539 5.009 4.470 0.001 0.000 0.274 63 S C -0.111 174.493 174.600 0.008 0.000 1.124 63 S CA -0.978 57.277 58.200 0.091 0.000 0.869 63 S CB 0.930 64.257 63.200 0.212 0.000 1.105 63 S HN 0.035 nan 8.310 nan 0.000 0.472 64 L N 1.972 123.164 121.223 -0.051 0.000 2.367 64 L HA 0.176 4.517 4.340 0.001 0.000 0.215 64 L C 1.816 178.612 176.870 -0.123 0.000 1.197 64 L CA -0.982 53.813 54.840 -0.075 0.000 0.836 64 L CB -0.221 41.793 42.059 -0.074 0.000 1.242 64 L HN 0.754 nan 8.230 nan 0.000 0.553 65 K N 0.860 121.196 120.400 -0.107 0.000 2.008 65 K HA -0.249 4.072 4.320 0.001 0.000 0.233 65 K C 0.654 177.141 176.600 -0.188 0.000 0.945 65 K CA 2.164 58.378 56.287 -0.122 0.000 1.024 65 K CB -0.778 31.666 32.500 -0.094 0.000 0.687 65 K HN 0.618 nan 8.250 nan 0.000 0.545 66 D N -0.373 119.912 120.400 -0.193 0.000 2.696 66 D HA 0.073 4.714 4.640 0.001 0.000 0.269 66 D C 0.913 177.051 176.300 -0.269 0.000 1.319 66 D CA -0.235 53.632 54.000 -0.222 0.000 0.826 66 D CB 0.693 41.408 40.800 -0.142 0.000 1.086 66 D HN 0.060 nan 8.370 nan 0.000 0.481 67 K N 0.410 120.585 120.400 -0.374 0.000 2.059 67 K HA -0.090 4.231 4.320 0.001 0.000 0.212 67 K C -0.284 175.905 176.600 -0.685 0.000 1.050 67 K CA 1.253 57.188 56.287 -0.587 0.000 0.927 67 K CB -0.159 31.845 32.500 -0.827 0.000 0.714 67 K HN 0.154 nan 8.250 nan 0.000 0.447 68 F N -0.479 119.372 119.950 -0.166 0.000 2.492 68 F HA 0.493 5.020 4.527 0.001 0.000 0.327 68 F C 0.049 175.789 175.800 -0.099 0.000 1.079 68 F CA -1.108 56.838 58.000 -0.090 0.000 0.967 68 F CB 1.544 40.576 39.000 0.053 0.000 1.169 68 F HN -0.296 nan 8.300 nan 0.000 0.472 69 I N 4.254 125.008 120.570 0.306 0.000 2.714 69 I HA 0.247 4.418 4.170 0.001 0.000 0.274 69 I C -0.868 175.451 176.117 0.336 0.000 1.261 69 I CA -0.134 61.338 61.300 0.285 0.000 1.008 69 I CB 0.736 38.807 38.000 0.118 0.000 1.289 69 I HN 0.454 nan 8.210 nan 0.000 0.529 70 I N 3.842 124.684 120.570 0.453 0.000 2.529 70 I HA 0.250 4.420 4.170 0.001 0.000 0.284 70 I C 0.749 177.025 176.117 0.265 0.000 1.082 70 I CA 0.436 61.920 61.300 0.306 0.000 1.406 70 I CB 1.148 39.259 38.000 0.185 0.000 1.405 70 I HN 0.576 nan 8.210 nan 0.000 0.548 71 S N 6.729 122.617 115.700 0.314 0.000 2.705 71 S HA 0.805 5.276 4.470 0.001 0.000 0.280 71 S C -0.923 173.883 174.600 0.344 0.000 1.174 71 S CA -1.021 57.340 58.200 0.268 0.000 0.823 71 S CB 2.832 66.167 63.200 0.226 0.000 1.162 71 S HN 0.814 nan 8.310 nan 0.000 0.487 72 R N 0.497 121.175 120.500 0.296 0.000 2.594 72 R HA 0.482 4.822 4.340 0.001 0.000 0.265 72 R C -2.557 173.908 176.300 0.275 0.000 1.070 72 R CA -0.403 55.879 56.100 0.303 0.000 0.909 72 R CB 1.427 31.878 30.300 0.251 0.000 1.243 72 R HN 0.711 nan 8.270 nan 0.000 0.455 73 D N 2.027 122.586 120.400 0.265 0.000 2.458 73 D HA 0.259 4.900 4.640 0.001 0.000 0.258 73 D C -0.067 176.317 176.300 0.140 0.000 1.134 73 D CA -0.545 53.577 54.000 0.204 0.000 0.915 73 D CB 0.832 41.784 40.800 0.253 0.000 1.028 73 D HN 0.485 nan 8.370 nan 0.000 0.508 74 N N 2.276 121.084 118.700 0.180 0.000 2.513 74 N HA -0.138 4.603 4.740 0.001 0.000 0.187 74 N C 1.477 177.041 175.510 0.091 0.000 1.056 74 N CA 0.828 54.007 53.050 0.216 0.000 0.907 74 N CB 0.035 38.630 38.487 0.180 0.000 0.954 74 N HN 0.536 nan 8.380 nan 0.000 0.445 75 A N 0.184 123.041 122.820 0.061 0.000 2.119 75 A HA 0.008 4.328 4.320 0.001 0.000 0.217 75 A C 1.672 179.258 177.584 0.003 0.000 1.153 75 A CA 0.999 53.056 52.037 0.034 0.000 0.692 75 A CB 0.097 19.121 19.000 0.041 0.000 0.799 75 A HN 0.169 nan 8.150 nan 0.000 0.458 76 K N -0.635 119.750 120.400 -0.025 0.000 2.469 76 K HA 0.163 4.483 4.320 0.001 0.000 0.204 76 K C -0.856 175.613 176.600 -0.219 0.000 1.047 76 K CA 0.100 56.343 56.287 -0.072 0.000 1.072 76 K CB 0.569 33.060 32.500 -0.015 0.000 0.863 76 K HN 0.226 nan 8.250 nan 0.000 0.530 77 D N 1.372 121.576 120.400 -0.327 0.000 2.702 77 D HA -0.160 4.481 4.640 0.001 0.000 0.233 77 D C -0.913 174.759 176.300 -1.046 0.000 1.164 77 D CA 1.364 54.855 54.000 -0.848 0.000 0.638 77 D CB -0.962 39.532 40.800 -0.509 0.000 1.041 77 D HN 0.106 nan 8.370 nan 0.000 0.422 78 T N 0.066 114.198 114.554 -0.703 0.000 2.841 78 T HA 0.564 4.914 4.350 0.001 0.000 0.283 78 T C -0.301 174.117 174.700 -0.471 0.000 1.000 78 T CA -0.792 60.964 62.100 -0.572 0.000 0.977 78 T CB 1.965 70.514 68.868 -0.532 0.000 0.979 78 T HN 0.113 nan 8.240 nan 0.000 0.446 79 L N 3.734 124.763 121.223 -0.324 0.000 2.325 79 L HA 0.657 4.998 4.340 0.001 0.000 0.279 79 L C -1.524 175.302 176.870 -0.074 0.000 1.054 79 L CA -0.393 54.406 54.840 -0.068 0.000 0.804 79 L CB 0.345 42.380 42.059 -0.040 0.000 1.200 79 L HN 0.647 nan 8.230 nan 0.000 0.436 80 Y N 4.361 124.921 120.300 0.434 0.000 2.630 80 Y HA 0.761 5.312 4.550 0.001 0.000 0.337 80 Y C -0.868 175.315 175.900 0.472 0.000 1.051 80 Y CA -1.003 57.360 58.100 0.439 0.000 1.121 80 Y CB 1.999 40.597 38.460 0.231 0.000 1.299 80 Y HN 0.563 nan 8.280 nan 0.000 0.498 81 L N 1.635 123.048 121.223 0.316 0.000 2.614 81 L HA 0.401 4.742 4.340 0.001 0.000 0.264 81 L C -1.796 175.040 176.870 -0.056 0.000 0.940 81 L CA -0.433 54.342 54.840 -0.107 0.000 0.903 81 L CB 2.046 43.480 42.059 -1.041 0.000 1.306 81 L HN 0.663 nan 8.230 nan 0.000 0.410 82 Q N 5.901 125.718 119.800 0.028 0.000 2.333 82 Q HA 0.680 5.020 4.340 0.001 0.000 0.268 82 Q C -1.164 174.855 176.000 0.031 0.000 1.007 82 Q CA -0.478 55.332 55.803 0.010 0.000 0.810 82 Q CB 2.525 31.273 28.738 0.016 0.000 1.264 82 Q HN 0.599 nan 8.270 nan 0.000 0.452 83 I N 1.627 122.187 120.570 -0.016 0.000 2.404 83 I HA 0.409 4.580 4.170 0.001 0.000 0.293 83 I C 0.086 176.146 176.117 -0.095 0.000 0.992 83 I CA -0.644 60.634 61.300 -0.038 0.000 1.149 83 I CB 1.664 39.658 38.000 -0.009 0.000 1.315 83 I HN 0.521 nan 8.210 nan 0.000 0.446 84 S N 3.970 119.585 115.700 -0.142 0.000 2.600 84 S HA 0.532 5.003 4.470 0.001 0.000 0.300 84 S C -0.338 174.181 174.600 -0.135 0.000 1.087 84 S CA -0.938 57.190 58.200 -0.119 0.000 0.965 84 S CB 1.729 64.863 63.200 -0.111 0.000 1.089 84 S HN 0.669 nan 8.310 nan 0.000 0.496 85 K N 0.356 120.697 120.400 -0.099 0.000 3.689 85 K HA -0.131 4.189 4.320 0.001 0.000 0.276 85 K C 0.236 176.780 176.600 -0.093 0.000 0.932 85 K CA 0.619 56.853 56.287 -0.089 0.000 0.758 85 K CB -2.064 30.379 32.500 -0.096 0.000 1.500 85 K HN 0.917 nan 8.250 nan 0.000 0.448 86 V N -0.915 118.954 119.914 -0.075 0.000 2.881 86 V HA 0.558 4.679 4.120 0.001 0.000 0.303 86 V C 0.514 176.586 176.094 -0.036 0.000 1.070 86 V CA -0.316 61.948 62.300 -0.061 0.000 1.074 86 V CB 1.357 33.149 31.823 -0.050 0.000 1.012 86 V HN 0.566 nan 8.190 nan 0.000 0.482 87 R N 1.632 122.122 120.500 -0.017 0.000 2.799 87 R HA 0.533 4.874 4.340 0.001 0.000 0.270 87 R C 1.062 177.376 176.300 0.023 0.000 1.010 87 R CA -0.071 56.028 56.100 -0.001 0.000 0.916 87 R CB 1.290 31.585 30.300 -0.008 0.000 1.228 87 R HN 0.860 nan 8.270 nan 0.000 0.469 88 S N 0.195 115.913 115.700 0.029 0.000 2.413 88 S HA -0.261 4.210 4.470 0.001 0.000 0.237 88 S C 0.984 175.618 174.600 0.057 0.000 1.044 88 S CA 1.931 60.157 58.200 0.044 0.000 1.024 88 S CB -0.426 62.798 63.200 0.041 0.000 0.829 88 S HN 0.745 nan 8.310 nan 0.000 0.475 89 E N 1.389 121.621 120.200 0.054 0.000 2.338 89 E HA 0.009 4.360 4.350 0.001 0.000 0.197 89 E C 1.010 177.673 176.600 0.104 0.000 1.007 89 E CA 1.010 57.451 56.400 0.069 0.000 0.849 89 E CB -0.299 29.436 29.700 0.059 0.000 0.774 89 E HN 0.624 nan 8.360 nan 0.000 0.506 90 D N -0.528 119.942 120.400 0.115 0.000 2.340 90 D HA 0.005 4.646 4.640 0.001 0.000 0.220 90 D C -0.310 176.117 176.300 0.212 0.000 1.039 90 D CA 0.384 54.501 54.000 0.195 0.000 0.866 90 D CB 0.208 41.093 40.800 0.141 0.000 0.913 90 D HN -0.062 nan 8.370 nan 0.000 0.523 91 T N 1.230 115.867 114.554 0.138 0.000 2.739 91 T HA 0.638 4.989 4.350 0.001 0.000 0.298 91 T C 0.048 174.834 174.700 0.143 0.000 0.929 91 T CA -0.206 61.963 62.100 0.116 0.000 1.014 91 T CB 0.787 69.700 68.868 0.074 0.000 0.914 91 T HN 0.112 nan 8.240 nan 0.000 0.509 92 A N 3.304 126.252 122.820 0.213 0.000 2.467 92 A HA 0.680 5.001 4.320 0.001 0.000 0.301 92 A C -1.933 175.776 177.584 0.207 0.000 1.126 92 A CA -0.847 51.286 52.037 0.161 0.000 0.632 92 A CB 0.600 19.657 19.000 0.096 0.000 1.331 92 A HN 0.593 nan 8.150 nan 0.000 0.482 93 L N 0.905 122.150 121.223 0.037 0.000 2.265 93 L HA 0.600 4.941 4.340 0.001 0.000 0.288 93 L C -1.385 175.403 176.870 -0.138 0.000 1.058 93 L CA -0.052 54.731 54.840 -0.095 0.000 0.809 93 L CB -0.216 41.653 42.059 -0.317 0.000 1.179 93 L HN 0.510 nan 8.230 nan 0.000 0.429 94 Y N 5.449 125.614 120.300 -0.225 0.000 2.369 94 Y HA 0.417 4.967 4.550 0.001 0.000 0.337 94 Y C -0.773 175.209 175.900 0.136 0.000 0.961 94 Y CA -0.584 57.499 58.100 -0.028 0.000 1.186 94 Y CB 0.843 39.307 38.460 0.006 0.000 1.139 94 Y HN 0.480 nan 8.280 nan 0.000 0.494 95 Y N 1.926 122.476 120.300 0.417 0.000 2.420 95 Y HA 0.500 5.051 4.550 0.001 0.000 0.334 95 Y C 0.170 176.228 175.900 0.264 0.000 1.094 95 Y CA -1.650 56.669 58.100 0.366 0.000 1.126 95 Y CB 1.174 39.893 38.460 0.431 0.000 1.217 95 Y HN 0.586 nan 8.280 nan 0.000 0.462 96 c N 0.811 119.482 118.600 0.118 0.000 2.319 96 c HA 0.984 5.554 4.570 0.001 0.000 0.323 96 c C 0.221 174.213 174.090 -0.164 0.000 1.277 96 c CA -0.871 55.206 56.329 -0.420 0.000 1.517 96 c CB -0.424 41.476 42.510 -1.018 0.000 2.206 96 c HN 0.997 nan 8.230 nan 0.000 0.486 97 A N 3.908 126.628 122.820 -0.166 0.000 2.261 97 A HA 0.910 5.230 4.320 0.001 0.000 0.323 97 A C -0.168 177.392 177.584 -0.041 0.000 1.107 97 A CA -0.772 51.179 52.037 -0.143 0.000 0.883 97 A CB 0.878 19.659 19.000 -0.366 0.000 1.251 97 A HN 1.004 nan 8.150 nan 0.000 0.502 98 R N 0.737 121.226 120.500 -0.019 0.000 2.445 98 R HA 0.588 4.929 4.340 0.001 0.000 0.308 98 R C -1.775 174.624 176.300 0.165 0.000 0.961 98 R CA -0.390 55.733 56.100 0.039 0.000 0.862 98 R CB 0.664 30.866 30.300 -0.163 0.000 1.144 98 R HN 0.693 nan 8.270 nan 0.000 0.447 99 L N 4.737 126.171 121.223 0.351 0.000 2.309 99 L HA 0.517 4.858 4.340 0.001 0.000 0.282 99 L C -0.756 176.420 176.870 0.510 0.000 1.036 99 L CA -0.651 54.432 54.840 0.405 0.000 0.806 99 L CB 1.241 43.573 42.059 0.454 0.000 1.220 99 L HN 0.662 nan 8.230 nan 0.000 0.429 100 Y N 2.382 122.698 120.300 0.027 0.000 2.974 100 Y HA 0.590 5.141 4.550 0.002 0.000 0.310 100 Y C -1.275 173.827 175.900 -1.329 0.000 1.551 100 Y CA -0.863 56.926 58.100 -0.518 0.000 1.084 100 Y CB 1.912 40.254 38.460 -0.198 0.000 1.446 100 Y HN 0.444 nan 8.280 nan 0.000 0.472 101 Y N -1.361 117.967 120.300 -1.620 0.000 2.689 101 Y HA 0.754 5.305 4.550 0.002 0.000 0.333 101 Y C -0.210 175.239 175.900 -0.752 0.000 1.208 101 Y CA -0.734 56.431 58.100 -1.559 0.000 1.055 101 Y CB 0.971 38.404 38.460 -1.711 0.000 1.304 101 Y HN 0.638 nan 8.280 nan 0.000 0.455 102 G N -0.081 108.500 108.800 -0.366 0.000 2.601 102 G HA2 0.048 4.009 3.960 0.001 0.000 0.214 102 G HA3 0.048 4.009 3.960 0.001 0.000 0.214 102 G C 0.048 174.941 174.900 -0.012 0.000 2.067 102 G CA -0.109 44.890 45.100 -0.168 0.000 0.774 102 G HN 0.611 nan 8.290 nan 0.000 0.729 103 Y N 1.190 121.470 120.300 -0.033 0.000 2.497 103 Y HA 0.208 4.758 4.550 0.001 0.000 0.292 103 Y C 2.312 178.182 175.900 -0.050 0.000 1.137 103 Y CA 0.754 58.816 58.100 -0.063 0.000 1.285 103 Y CB 0.141 38.506 38.460 -0.159 0.000 0.991 103 Y HN 0.517 nan 8.280 nan 0.000 0.556 104 G N -3.068 105.803 108.800 0.119 0.000 2.977 104 G HA2 -0.190 3.770 3.960 0.001 0.000 0.211 104 G HA3 -0.190 3.770 3.960 0.001 0.000 0.211 104 G C -0.307 174.730 174.900 0.227 0.000 0.994 104 G CA -0.627 44.474 45.100 0.002 0.000 0.795 104 G HN 0.075 nan 8.290 nan 0.000 0.518 105 Y N 1.930 122.219 120.300 -0.018 0.000 2.636 105 Y HA 0.483 5.033 4.550 0.001 0.000 0.334 105 Y C 0.690 176.590 175.900 0.000 0.000 1.286 105 Y CA -2.129 55.989 58.100 0.029 0.000 1.688 105 Y CB -1.230 37.249 38.460 0.032 0.000 1.662 105 Y HN 0.219 nan 8.280 nan 0.000 0.465 106 W N 2.454 123.638 121.300 -0.194 0.000 2.790 106 W HA -0.093 4.568 4.660 0.001 0.000 0.314 106 W C 0.167 176.500 176.519 -0.310 0.000 0.964 106 W CA 0.324 57.458 57.345 -0.351 0.000 1.207 106 W CB -0.512 28.673 29.460 -0.459 0.000 1.120 106 W HN 0.410 nan 8.180 nan 0.000 0.541 107 Y N -0.471 119.783 120.300 -0.077 0.000 2.609 107 Y HA 0.673 5.224 4.550 0.001 0.000 0.342 107 Y C -0.998 174.717 175.900 -0.309 0.000 1.058 107 Y CA -3.866 54.139 58.100 -0.159 0.000 1.055 107 Y CB 0.115 38.570 38.460 -0.010 0.000 1.292 107 Y HN 0.204 nan 8.280 nan 0.000 0.476 108 F N 2.358 122.461 119.950 0.255 0.000 2.423 108 F HA 0.225 4.753 4.527 0.001 0.000 0.356 108 F C 1.208 176.992 175.800 -0.027 0.000 1.170 108 F CA -0.174 57.784 58.000 -0.071 0.000 1.163 108 F CB 0.333 38.974 39.000 -0.598 0.000 1.318 108 F HN 0.734 nan 8.300 nan 0.000 0.569 109 D N 2.323 122.852 120.400 0.215 0.000 2.106 109 D HA -0.130 4.511 4.640 0.001 0.000 0.194 109 D C 0.062 176.381 176.300 0.032 0.000 0.988 109 D CA 1.536 55.591 54.000 0.092 0.000 0.845 109 D CB 0.295 41.242 40.800 0.245 0.000 0.990 109 D HN 0.115 nan 8.370 nan 0.000 0.448 110 V N 0.948 120.860 119.914 -0.003 0.000 2.325 110 V HA 0.274 4.395 4.120 0.001 0.000 0.280 110 V C -0.956 175.181 176.094 0.071 0.000 1.016 110 V CA -0.811 61.491 62.300 0.004 0.000 0.818 110 V CB 0.803 32.523 31.823 -0.172 0.000 1.019 110 V HN 0.190 nan 8.190 nan 0.000 0.434 111 W N 2.866 124.103 121.300 -0.105 0.000 2.218 111 W HA 0.614 5.274 4.660 0.001 0.000 0.326 111 W C 1.148 177.600 176.519 -0.111 0.000 1.276 111 W CA 0.377 57.649 57.345 -0.122 0.000 1.210 111 W CB 0.599 29.906 29.460 -0.255 0.000 1.143 111 W HN 0.701 nan 8.180 nan 0.000 0.563 112 G N 0.744 109.663 108.800 0.198 0.000 2.516 112 G HA2 0.393 4.354 3.960 0.001 0.000 0.276 112 G HA3 0.393 4.354 3.960 0.001 0.000 0.276 112 G C 0.826 175.844 174.900 0.196 0.000 1.390 112 G CA -0.054 45.128 45.100 0.136 0.000 1.050 112 G HN 0.663 nan 8.290 nan 0.000 0.519 113 A N -1.188 121.734 122.820 0.170 0.000 1.821 113 A HA 0.520 4.841 4.320 0.001 0.000 0.215 113 A C 1.390 179.162 177.584 0.313 0.000 1.216 113 A CA 2.170 54.311 52.037 0.173 0.000 0.615 113 A CB -0.924 18.136 19.000 0.100 0.000 0.862 113 A HN 2.355 nan 8.150 nan 0.000 0.450 114 G N -4.049 104.898 108.800 0.245 0.000 2.350 114 G HA2 0.502 4.463 3.960 0.001 0.000 0.304 114 G HA3 0.502 4.463 3.960 0.001 0.000 0.304 114 G C -0.806 174.137 174.900 0.072 0.000 1.421 114 G CA 0.288 45.465 45.100 0.128 0.000 0.934 114 G HN 1.122 nan 8.290 nan 0.000 0.632 115 T N -0.659 113.912 114.554 0.028 0.000 3.097 115 T HA 0.672 5.023 4.350 0.001 0.000 0.332 115 T C -0.774 173.920 174.700 -0.010 0.000 1.269 115 T CA 0.139 62.257 62.100 0.029 0.000 1.076 115 T CB 1.623 70.545 68.868 0.091 0.000 1.209 115 T HN 0.926 nan 8.240 nan 0.000 0.474 116 T N 3.355 117.877 114.554 -0.054 0.000 2.824 116 T HA 0.662 5.013 4.350 0.001 0.000 0.280 116 T C -0.603 174.035 174.700 -0.103 0.000 0.995 116 T CA -0.566 61.496 62.100 -0.063 0.000 1.009 116 T CB 1.448 70.265 68.868 -0.085 0.000 0.955 116 T HN 0.493 nan 8.240 nan 0.000 0.452 117 V N 3.906 123.750 119.914 -0.117 0.000 2.444 117 V HA 0.538 4.659 4.120 0.001 0.000 0.294 117 V C 0.166 176.216 176.094 -0.072 0.000 1.022 117 V CA -0.874 61.328 62.300 -0.164 0.000 0.850 117 V CB 1.682 33.285 31.823 -0.365 0.000 0.992 117 V HN 1.113 nan 8.190 nan 0.000 0.426 118 T N 2.080 116.600 114.554 -0.057 0.000 2.786 118 T HA 0.688 5.039 4.350 0.001 0.000 0.283 118 T C -0.576 174.136 174.700 0.020 0.000 0.992 118 T CA -0.709 61.382 62.100 -0.015 0.000 0.954 118 T CB 1.443 70.272 68.868 -0.064 0.000 0.934 118 T HN 0.258 nan 8.240 nan 0.000 0.440 119 V N 2.926 122.865 119.914 0.042 0.000 2.364 119 V HA 0.773 4.893 4.120 0.001 0.000 0.272 119 V C 0.407 176.550 176.094 0.082 0.000 1.036 119 V CA -0.350 61.977 62.300 0.045 0.000 0.880 119 V CB 0.328 32.170 31.823 0.033 0.000 0.991 119 V HN 1.169 nan 8.190 nan 0.000 0.460 120 S N 3.106 118.862 115.700 0.092 0.000 2.627 120 S HA 0.347 4.818 4.470 0.001 0.000 0.268 120 S C 0.243 174.892 174.600 0.082 0.000 1.130 120 S CA -0.015 58.252 58.200 0.111 0.000 0.819 120 S CB 1.840 65.172 63.200 0.220 0.000 1.100 120 S HN 0.559 nan 8.310 nan 0.000 0.465 121 S N 1.100 116.824 115.700 0.039 0.000 2.557 121 S HA 0.477 4.948 4.470 0.001 0.000 0.223 121 S C 1.018 175.611 174.600 -0.011 0.000 0.969 121 S CA 0.205 58.411 58.200 0.011 0.000 0.927 121 S CB 0.026 63.219 63.200 -0.011 0.000 0.806 121 S HN 0.946 nan 8.310 nan 0.000 0.489 122 A N 2.430 125.241 122.820 -0.014 0.000 2.180 122 A HA 0.306 4.626 4.320 0.001 0.000 0.287 122 A C 0.397 177.975 177.584 -0.010 0.000 1.417 122 A CA 0.407 52.379 52.037 -0.108 0.000 0.858 122 A CB 0.142 18.920 19.000 -0.370 0.000 1.208 122 A HN 0.383 nan 8.150 nan 0.000 0.522 123 K N -0.498 119.896 120.400 -0.011 0.000 2.427 123 K HA 0.415 4.736 4.320 0.001 0.000 0.252 123 K C -1.100 175.593 176.600 0.155 0.000 0.931 123 K CA -0.297 56.023 56.287 0.054 0.000 0.793 123 K CB 1.885 34.389 32.500 0.006 0.000 1.211 123 K HN 0.694 nan 8.250 nan 0.000 0.426 124 T N 0.117 114.765 114.554 0.158 0.000 2.754 124 T HA 0.066 4.417 4.350 0.001 0.000 0.282 124 T C 0.079 174.844 174.700 0.107 0.000 0.923 124 T CA -0.291 61.922 62.100 0.189 0.000 1.164 124 T CB -0.194 68.759 68.868 0.142 0.000 0.873 124 T HN 0.322 nan 8.240 nan 0.000 0.537 125 T N 7.607 122.234 114.554 0.122 0.000 2.770 125 T HA 0.400 4.751 4.350 0.001 0.000 0.297 125 T C -2.169 172.452 174.700 -0.131 0.000 0.997 125 T CA -1.283 60.833 62.100 0.026 0.000 0.949 125 T CB 1.156 70.070 68.868 0.076 0.000 0.941 125 T HN 0.479 nan 8.240 nan 0.000 0.457 126 P HA 0.216 nan 4.420 nan 0.000 0.270 126 P C -2.791 174.435 177.300 -0.123 0.000 1.227 126 P CA -1.281 61.663 63.100 -0.260 0.000 0.788 126 P CB -0.067 31.559 31.700 -0.124 0.000 0.926 127 P HA 0.247 nan 4.420 nan 0.000 0.289 127 P C -0.826 176.424 177.300 -0.082 0.000 1.293 127 P CA -0.650 62.450 63.100 -0.001 0.000 0.897 127 P CB 1.333 33.000 31.700 -0.055 0.000 1.166 128 S N 0.324 115.944 115.700 -0.134 0.000 2.437 128 S HA 0.428 4.898 4.470 0.001 0.000 0.305 128 S C -0.271 173.991 174.600 -0.562 0.000 1.109 128 S CA -0.530 57.481 58.200 -0.314 0.000 1.099 128 S CB 0.496 63.505 63.200 -0.317 0.000 1.004 128 S HN 0.176 nan 8.310 nan 0.000 0.475 129 V N 5.273 124.909 119.914 -0.463 0.000 2.357 129 V HA 0.432 4.553 4.120 0.001 0.000 0.284 129 V C -1.405 174.545 176.094 -0.240 0.000 1.018 129 V CA -0.739 61.345 62.300 -0.361 0.000 0.841 129 V CB 0.326 32.045 31.823 -0.174 0.000 0.991 129 V HN 0.743 nan 8.190 nan 0.000 0.437 130 Y N 6.115 126.433 120.300 0.031 0.000 2.335 130 Y HA 0.519 5.070 4.550 0.001 0.000 0.338 130 Y C -2.171 173.759 175.900 0.050 0.000 0.977 130 Y CA -3.825 54.298 58.100 0.039 0.000 1.114 130 Y CB 1.482 39.968 38.460 0.042 0.000 1.182 130 Y HN 0.423 nan 8.280 nan 0.000 0.463 131 P HA 0.139 nan 4.420 nan 0.000 0.271 131 P C -0.615 176.770 177.300 0.141 0.000 1.226 131 P CA 0.036 63.234 63.100 0.163 0.000 0.765 131 P CB 1.174 32.965 31.700 0.152 0.000 0.835 132 L N 3.075 124.371 121.223 0.123 0.000 2.475 132 L HA 0.425 4.766 4.340 0.001 0.000 0.253 132 L C 0.939 177.812 176.870 0.005 0.000 1.137 132 L CA -0.610 54.274 54.840 0.073 0.000 1.058 132 L CB 0.321 42.426 42.059 0.076 0.000 1.382 132 L HN 0.359 nan 8.230 nan 0.000 0.416 133 A N 2.845 125.678 122.820 0.021 0.000 2.302 133 A HA 0.729 5.050 4.320 0.001 0.000 0.285 133 A C -2.253 175.332 177.584 0.001 0.000 1.105 133 A CA -1.256 50.770 52.037 -0.017 0.000 0.816 133 A CB 0.067 19.153 19.000 0.143 0.000 1.067 133 A HN 0.309 nan 8.150 nan 0.000 0.489 134 P HA 0.260 nan 4.420 nan 0.000 0.269 134 P C 0.734 178.079 177.300 0.074 0.000 1.215 134 P CA 0.299 63.413 63.100 0.023 0.000 0.780 134 P CB 0.473 32.199 31.700 0.044 0.000 0.898 135 G N 0.521 109.351 108.800 0.050 0.000 2.647 135 G HA2 0.008 3.969 3.960 0.001 0.000 0.271 135 G HA3 0.008 3.969 3.960 0.001 0.000 0.271 135 G C 1.037 175.975 174.900 0.064 0.000 1.300 135 G CA -0.266 44.864 45.100 0.051 0.000 0.997 135 G HN 0.422 nan 8.290 nan 0.000 0.533 136 S N 0.027 115.756 115.700 0.049 0.000 2.428 136 S HA -0.003 4.468 4.470 0.001 0.000 0.230 136 S C 2.128 176.752 174.600 0.039 0.000 1.014 136 S CA 0.912 59.140 58.200 0.045 0.000 0.957 136 S CB -0.037 63.182 63.200 0.032 0.000 0.784 136 S HN 0.849 nan 8.310 nan 0.000 0.499 137 A N 1.215 124.055 122.820 0.034 0.000 2.503 137 A HA 0.634 4.954 4.320 0.001 0.000 0.263 137 A C 0.708 178.312 177.584 0.034 0.000 1.360 137 A CA -0.234 51.819 52.037 0.028 0.000 0.969 137 A CB -0.706 18.306 19.000 0.020 0.000 1.000 137 A HN 0.361 nan 8.150 nan 0.000 0.530 138 A N 0.643 123.493 122.820 0.049 0.000 2.473 138 A HA 0.462 4.782 4.320 0.001 0.000 0.282 138 A C 1.008 178.623 177.584 0.051 0.000 1.163 138 A CA 0.404 52.478 52.037 0.061 0.000 0.827 138 A CB -0.449 18.615 19.000 0.106 0.000 1.098 138 A HN 1.346 nan 8.150 nan 0.000 0.515 139 A N 3.767 126.609 122.820 0.037 0.000 3.051 139 A HA 0.473 4.794 4.320 0.001 0.000 0.257 139 A C 1.162 178.768 177.584 0.036 0.000 1.785 139 A CA 0.302 52.357 52.037 0.029 0.000 1.420 139 A CB -1.191 17.821 19.000 0.019 0.000 1.063 139 A HN 1.997 nan 8.150 nan 0.000 0.630 140 A N 0.909 123.760 122.820 0.051 0.000 2.625 140 A HA 0.363 4.684 4.320 0.001 0.000 0.289 140 A C 1.097 178.706 177.584 0.042 0.000 1.411 140 A CA 0.814 52.889 52.037 0.063 0.000 1.035 140 A CB -1.048 17.994 19.000 0.070 0.000 0.992 140 A HN 1.460 nan 8.150 nan 0.000 0.580 141 A N 2.164 125.004 122.820 0.034 0.000 2.450 141 A HA 0.635 4.956 4.320 0.001 0.000 0.281 141 A C 1.831 179.428 177.584 0.022 0.000 1.372 141 A CA 0.282 52.332 52.037 0.021 0.000 0.886 141 A CB -0.420 18.587 19.000 0.011 0.000 1.462 141 A HN 1.621 nan 8.150 nan 0.000 0.514 142 S N -0.577 115.130 115.700 0.012 0.000 2.378 142 S HA -0.143 4.328 4.470 0.001 0.000 0.229 142 S C 0.803 175.410 174.600 0.011 0.000 1.052 142 S CA 1.558 59.763 58.200 0.010 0.000 1.084 142 S CB -0.519 62.682 63.200 0.002 0.000 0.950 142 S HN 0.523 nan 8.310 nan 0.000 0.440 143 M N 1.176 120.777 119.600 0.002 0.000 2.508 143 M HA 0.617 5.098 4.480 0.001 0.000 0.327 143 M C -0.868 175.426 176.300 -0.009 0.000 1.160 143 M CA -0.909 54.385 55.300 -0.010 0.000 0.980 143 M CB 1.670 34.250 32.600 -0.033 0.000 1.693 143 M HN 0.135 nan 8.290 nan 0.000 0.452 144 V N 2.766 122.669 119.914 -0.018 0.000 2.407 144 V HA 0.481 4.602 4.120 0.001 0.000 0.291 144 V C -0.591 175.408 176.094 -0.158 0.000 1.018 144 V CA -0.151 62.128 62.300 -0.036 0.000 0.842 144 V CB 1.840 33.714 31.823 0.085 0.000 0.996 144 V HN 0.929 nan 8.190 nan 0.000 0.426 145 T N 8.819 123.271 114.554 -0.169 0.000 2.728 145 T HA 0.533 4.884 4.350 0.001 0.000 0.296 145 T C 0.114 174.634 174.700 -0.301 0.000 0.940 145 T CA 0.019 61.985 62.100 -0.223 0.000 1.013 145 T CB 0.514 69.293 68.868 -0.148 0.000 0.912 145 T HN 0.514 nan 8.240 nan 0.000 0.484 146 L N 1.938 122.918 121.223 -0.405 0.000 2.664 146 L HA 0.974 5.314 4.340 0.001 0.000 0.253 146 L C 0.800 177.526 176.870 -0.240 0.000 1.293 146 L CA -1.136 53.449 54.840 -0.426 0.000 1.280 146 L CB 0.974 42.642 42.059 -0.651 0.000 1.993 146 L HN 0.815 nan 8.230 nan 0.000 0.577 147 G N -0.699 108.053 108.800 -0.080 0.000 2.337 147 G HA2 0.316 4.276 3.960 0.001 0.000 0.310 147 G HA3 0.316 4.276 3.960 0.001 0.000 0.310 147 G C -1.569 173.548 174.900 0.363 0.000 1.534 147 G CA -0.379 44.870 45.100 0.248 0.000 0.982 147 G HN 0.928 nan 8.290 nan 0.000 0.672 148 c N -0.101 118.743 118.600 0.407 0.000 2.712 148 c HA 0.900 5.471 4.570 0.001 0.000 0.308 148 c C -0.446 173.728 174.090 0.140 0.000 1.201 148 c CA -1.252 55.197 56.329 0.201 0.000 1.554 148 c CB 0.996 43.544 42.510 0.063 0.000 2.117 148 c HN 1.457 nan 8.230 nan 0.000 0.480 149 L N 3.328 124.620 121.223 0.116 0.000 2.282 149 L HA 0.769 5.110 4.340 0.001 0.000 0.288 149 L C -0.525 176.347 176.870 0.002 0.000 1.033 149 L CA -0.338 54.562 54.840 0.100 0.000 0.807 149 L CB 1.450 43.606 42.059 0.162 0.000 1.209 149 L HN 0.731 nan 8.230 nan 0.000 0.423 150 V N 6.167 126.093 119.914 0.019 0.000 2.334 150 V HA 0.552 4.672 4.120 0.001 0.000 0.281 150 V C -0.162 176.005 176.094 0.123 0.000 1.016 150 V CA -0.603 61.685 62.300 -0.021 0.000 0.832 150 V CB 0.921 32.707 31.823 -0.061 0.000 0.999 150 V HN 0.887 nan 8.190 nan 0.000 0.439 151 K N 2.666 123.105 120.400 0.065 0.000 2.480 151 K HA 0.817 5.138 4.320 0.001 0.000 0.258 151 K C 0.268 176.973 176.600 0.175 0.000 0.990 151 K CA -0.280 56.112 56.287 0.175 0.000 0.857 151 K CB 2.245 34.820 32.500 0.125 0.000 1.384 151 K HN 1.028 nan 8.250 nan 0.000 0.446 152 G N 1.456 110.353 108.800 0.160 0.000 2.326 152 G HA2 -0.235 3.726 3.960 0.001 0.000 0.286 152 G HA3 -0.235 3.726 3.960 0.001 0.000 0.286 152 G C -0.902 174.097 174.900 0.165 0.000 1.096 152 G CA 0.782 45.942 45.100 0.101 0.000 1.003 152 G HN 0.867 nan 8.290 nan 0.000 0.503 153 Y N -2.061 118.319 120.300 0.133 0.000 2.605 153 Y HA 0.881 5.432 4.550 0.001 0.000 0.343 153 Y C -0.820 175.316 175.900 0.394 0.000 1.036 153 Y CA -3.094 55.097 58.100 0.153 0.000 1.065 153 Y CB 1.592 40.134 38.460 0.137 0.000 1.288 153 Y HN 0.551 nan 8.280 nan 0.000 0.481 154 F N 3.423 123.547 119.950 0.290 0.000 2.654 154 F HA 0.654 5.182 4.527 0.001 0.000 0.314 154 F C -3.119 172.927 175.800 0.411 0.000 1.116 154 F CA -1.676 56.506 58.000 0.303 0.000 1.017 154 F CB 2.515 41.536 39.000 0.035 0.000 1.285 154 F HN 0.477 nan 8.300 nan 0.000 0.448 155 P HA 0.294 nan 4.420 nan 0.000 0.307 155 P C -1.079 176.186 177.300 -0.059 0.000 1.307 155 P CA -0.397 62.341 63.100 -0.604 0.000 0.814 155 P CB 1.518 32.735 31.700 -0.804 0.000 1.311 156 E N 0.452 120.532 120.200 -0.199 0.000 2.418 156 E HA 0.163 4.513 4.350 0.001 0.000 0.261 156 E C -1.787 174.683 176.600 -0.217 0.000 1.070 156 E CA -0.474 55.794 56.400 -0.219 0.000 0.931 156 E CB -0.258 29.220 29.700 -0.370 0.000 0.954 156 E HN 0.434 nan 8.360 nan 0.000 0.439 157 P HA 0.390 nan 4.420 nan 0.000 0.310 157 P C -1.173 175.937 177.300 -0.318 0.000 1.259 157 P CA -0.618 62.358 63.100 -0.208 0.000 0.928 157 P CB 1.606 33.202 31.700 -0.173 0.000 1.372 158 V N -3.475 116.264 119.914 -0.292 0.000 2.914 158 V HA 0.867 4.988 4.120 0.001 0.000 0.314 158 V C -0.303 175.658 176.094 -0.222 0.000 1.084 158 V CA -0.779 61.309 62.300 -0.354 0.000 0.963 158 V CB 1.185 32.689 31.823 -0.531 0.000 1.025 158 V HN 0.755 nan 8.190 nan 0.000 0.432 159 T N 0.101 114.538 114.554 -0.194 0.000 2.786 159 T HA 0.763 5.114 4.350 0.001 0.000 0.283 159 T C -0.677 173.926 174.700 -0.161 0.000 0.992 159 T CA -0.612 61.401 62.100 -0.146 0.000 0.954 159 T CB 1.150 69.947 68.868 -0.117 0.000 0.934 159 T HN 0.856 nan 8.240 nan 0.000 0.440 160 V N 4.341 124.162 119.914 -0.155 0.000 2.409 160 V HA 0.736 4.857 4.120 0.001 0.000 0.291 160 V C 0.649 176.614 176.094 -0.216 0.000 1.020 160 V CA -0.611 61.555 62.300 -0.224 0.000 0.848 160 V CB 1.150 32.842 31.823 -0.219 0.000 0.990 160 V HN 1.230 nan 8.190 nan 0.000 0.430 161 T N 0.488 114.869 114.554 -0.290 0.000 2.888 161 T HA 0.767 5.118 4.350 0.001 0.000 0.288 161 T C -1.402 173.090 174.700 -0.347 0.000 1.063 161 T CA -0.754 61.242 62.100 -0.174 0.000 1.010 161 T CB 2.002 70.828 68.868 -0.070 0.000 1.214 161 T HN 0.432 nan 8.240 nan 0.000 0.533 162 W N 0.635 121.931 121.300 -0.007 0.000 2.739 162 W HA 0.559 5.219 4.660 0.001 0.000 0.331 162 W C 0.240 176.762 176.519 0.005 0.000 1.049 162 W CA -0.589 56.755 57.345 -0.001 0.000 1.234 162 W CB 1.012 30.469 29.460 -0.005 0.000 1.404 162 W HN 0.823 nan 8.180 nan 0.000 0.477 163 N N 1.683 120.524 118.700 0.235 0.000 2.693 163 N HA -0.256 4.485 4.740 0.001 0.000 0.249 163 N C 0.053 175.617 175.510 0.091 0.000 1.119 163 N CA 1.877 55.017 53.050 0.149 0.000 0.717 163 N CB -1.488 37.093 38.487 0.157 0.000 1.071 163 N HN 0.580 nan 8.380 nan 0.000 0.555 164 S N -3.348 112.388 115.700 0.060 0.000 3.808 164 S HA -0.087 4.383 4.470 0.001 0.000 0.312 164 S C 1.296 175.919 174.600 0.039 0.000 1.134 164 S CA 1.446 59.663 58.200 0.027 0.000 0.884 164 S CB -1.641 61.572 63.200 0.022 0.000 0.918 164 S HN 1.494 nan 8.310 nan 0.000 0.523 165 G N 0.508 109.350 108.800 0.069 0.000 2.320 165 G HA2 -0.378 3.583 3.960 0.001 0.000 0.242 165 G HA3 -0.378 3.583 3.960 0.001 0.000 0.242 165 G C 1.143 176.086 174.900 0.072 0.000 1.033 165 G CA 1.062 46.203 45.100 0.068 0.000 0.620 165 G HN 1.882 nan 8.290 nan 0.000 0.517 166 S N -0.694 115.046 115.700 0.066 0.000 2.461 166 S HA 0.103 4.574 4.470 0.001 0.000 0.246 166 S C 1.055 175.693 174.600 0.063 0.000 1.007 166 S CA 1.713 59.947 58.200 0.057 0.000 0.976 166 S CB 0.065 63.298 63.200 0.056 0.000 0.763 166 S HN 1.389 nan 8.310 nan 0.000 0.508 167 L N 0.716 121.995 121.223 0.094 0.000 2.408 167 L HA 0.796 5.137 4.340 0.001 0.000 0.257 167 L C 0.421 177.347 176.870 0.092 0.000 1.053 167 L CA -0.539 54.349 54.840 0.080 0.000 0.922 167 L CB 0.440 42.556 42.059 0.096 0.000 1.261 167 L HN 0.111 nan 8.230 nan 0.000 0.458 168 A N 3.566 126.420 122.820 0.055 0.000 2.167 168 A HA 0.690 5.011 4.320 0.001 0.000 0.208 168 A C 1.007 178.606 177.584 0.026 0.000 1.198 168 A CA 0.525 52.595 52.037 0.055 0.000 0.863 168 A CB 0.099 19.124 19.000 0.041 0.000 0.904 168 A HN 0.685 nan 8.150 nan 0.000 0.484 169 A N -0.339 122.482 122.820 0.002 0.000 2.309 169 A HA 0.508 4.829 4.320 0.001 0.000 0.290 169 A C 1.205 178.763 177.584 -0.042 0.000 1.206 169 A CA 0.335 52.365 52.037 -0.012 0.000 0.850 169 A CB -0.559 18.432 19.000 -0.015 0.000 1.118 169 A HN 1.858 nan 8.150 nan 0.000 0.523 170 G N 1.367 110.147 108.800 -0.034 0.000 2.134 170 G HA2 -0.090 3.870 3.960 0.001 0.000 0.209 170 G HA3 -0.090 3.870 3.960 0.001 0.000 0.209 170 G C -0.027 174.802 174.900 -0.118 0.000 0.993 170 G CA -0.021 45.024 45.100 -0.092 0.000 0.669 170 G HN 1.232 nan 8.290 nan 0.000 0.519 171 V N 0.683 120.602 119.914 0.010 0.000 2.713 171 V HA 0.855 4.975 4.120 0.001 0.000 0.307 171 V C 0.187 176.492 176.094 0.351 0.000 1.052 171 V CA -0.674 61.673 62.300 0.079 0.000 0.967 171 V CB 1.768 33.677 31.823 0.144 0.000 1.019 171 V HN 0.383 nan 8.190 nan 0.000 0.459 172 H N 0.574 119.627 119.070 -0.027 0.000 2.961 172 H HA 0.727 5.284 4.556 0.001 0.000 0.371 172 H C -0.770 174.484 175.328 -0.123 0.000 1.190 172 H CA -0.705 55.236 56.048 -0.178 0.000 1.138 172 H CB 2.280 31.836 29.762 -0.344 0.000 1.816 172 H HN 0.617 nan 8.280 nan 0.000 0.551 173 T N 2.895 117.312 114.554 -0.228 0.000 3.355 173 T HA 0.287 4.637 4.350 0.001 0.000 0.324 173 T C -0.753 173.825 174.700 -0.204 0.000 0.932 173 T CA -0.648 61.410 62.100 -0.070 0.000 1.032 173 T CB -0.012 68.849 68.868 -0.011 0.000 1.027 173 T HN 0.209 nan 8.240 nan 0.000 0.456 174 F N 3.032 123.020 119.950 0.064 0.000 2.410 174 F HA 0.413 4.941 4.527 0.001 0.000 0.334 174 F C -1.691 174.128 175.800 0.031 0.000 1.134 174 F CA -2.104 55.922 58.000 0.043 0.000 1.227 174 F CB 0.060 39.100 39.000 0.067 0.000 1.194 174 F HN 0.268 nan 8.300 nan 0.000 0.571 175 P HA 0.130 nan 4.420 nan 0.000 0.268 175 P C -0.900 176.477 177.300 0.128 0.000 1.204 175 P CA -0.222 62.937 63.100 0.098 0.000 0.768 175 P CB 0.477 32.220 31.700 0.072 0.000 0.842 176 A N 3.064 125.932 122.820 0.081 0.000 2.445 176 A HA 0.423 4.743 4.320 0.001 0.000 0.242 176 A C 0.182 177.846 177.584 0.132 0.000 1.075 176 A CA -0.203 51.900 52.037 0.110 0.000 0.777 176 A CB -0.152 18.868 19.000 0.034 0.000 1.013 176 A HN 0.466 nan 8.150 nan 0.000 0.493 177 V N 1.077 121.105 119.914 0.189 0.000 2.513 177 V HA 0.718 4.839 4.120 0.001 0.000 0.299 177 V C -0.323 175.925 176.094 0.258 0.000 1.035 177 V CA -1.043 61.369 62.300 0.187 0.000 0.889 177 V CB 1.123 33.015 31.823 0.116 0.000 0.988 177 V HN 0.868 nan 8.190 nan 0.000 0.440 178 L N 3.426 124.785 121.223 0.226 0.000 2.325 178 L HA 0.695 5.036 4.340 0.001 0.000 0.279 178 L C -0.272 176.579 176.870 -0.031 0.000 1.054 178 L CA 0.295 55.155 54.840 0.034 0.000 0.804 178 L CB 1.199 43.244 42.059 -0.023 0.000 1.200 178 L HN 1.060 nan 8.230 nan 0.000 0.436 179 Q N 4.663 124.398 119.800 -0.108 0.000 2.476 179 Q HA 0.472 4.813 4.340 0.001 0.000 0.236 179 Q C -0.700 175.234 176.000 -0.109 0.000 0.844 179 Q CA 0.105 55.862 55.803 -0.077 0.000 0.972 179 Q CB 1.256 29.976 28.738 -0.029 0.000 1.498 179 Q HN 1.219 nan 8.270 nan 0.000 0.454 180 A N 2.887 125.639 122.820 -0.113 0.000 2.876 180 A HA -0.012 4.309 4.320 0.001 0.000 0.287 180 A C 0.799 178.268 177.584 -0.192 0.000 1.455 180 A CA 1.275 53.238 52.037 -0.124 0.000 0.744 180 A CB -2.252 16.695 19.000 -0.088 0.000 1.041 180 A HN 2.340 nan 8.150 nan 0.000 0.500 181 A N -2.486 120.178 122.820 -0.260 0.000 2.799 181 A HA -0.084 4.237 4.320 0.001 0.000 0.287 181 A C 0.222 177.525 177.584 -0.469 0.000 1.484 181 A CA 1.817 53.591 52.037 -0.439 0.000 0.813 181 A CB -1.941 16.787 19.000 -0.454 0.000 1.009 181 A HN 1.896 nan 8.150 nan 0.000 0.545 182 L N -2.049 118.973 121.223 -0.336 0.000 2.472 182 L HA 0.557 4.898 4.340 0.001 0.000 0.260 182 L C -0.338 176.346 176.870 -0.310 0.000 0.963 182 L CA -0.860 53.833 54.840 -0.245 0.000 0.829 182 L CB 1.974 43.954 42.059 -0.131 0.000 1.348 182 L HN 0.344 nan 8.230 nan 0.000 0.408 183 Y N 0.326 120.444 120.300 -0.304 0.000 2.376 183 Y HA 0.558 5.109 4.550 0.001 0.000 0.325 183 Y C 0.210 175.881 175.900 -0.383 0.000 1.199 183 Y CA -0.361 57.437 58.100 -0.504 0.000 1.206 183 Y CB 2.283 40.112 38.460 -1.053 0.000 1.229 183 Y HN 0.377 nan 8.280 nan 0.000 0.480 184 T N 4.319 118.954 114.554 0.135 0.000 3.237 184 T HA 0.511 4.862 4.350 0.001 0.000 0.319 184 T C -1.665 173.181 174.700 0.244 0.000 1.037 184 T CA -0.708 61.526 62.100 0.223 0.000 1.048 184 T CB 0.853 69.803 68.868 0.138 0.000 1.081 184 T HN 0.444 nan 8.240 nan 0.000 0.455 185 L N 0.399 121.790 121.223 0.281 0.000 2.415 185 L HA 1.027 5.368 4.340 0.001 0.000 0.256 185 L C -0.430 176.555 176.870 0.191 0.000 1.010 185 L CA -1.064 53.911 54.840 0.225 0.000 0.826 185 L CB 1.593 43.789 42.059 0.230 0.000 1.405 185 L HN 0.568 nan 8.230 nan 0.000 0.410 186 S N -0.391 115.444 115.700 0.224 0.000 2.566 186 S HA 0.853 5.324 4.470 0.001 0.000 0.298 186 S C -0.509 174.327 174.600 0.394 0.000 1.083 186 S CA -0.688 57.651 58.200 0.231 0.000 0.978 186 S CB 1.608 64.889 63.200 0.134 0.000 1.073 186 S HN 0.887 nan 8.310 nan 0.000 0.491 187 S N 1.040 116.951 115.700 0.351 0.000 2.552 187 S HA 0.636 5.107 4.470 0.001 0.000 0.314 187 S C -0.471 174.442 174.600 0.522 0.000 1.099 187 S CA -0.527 57.935 58.200 0.436 0.000 1.070 187 S CB 1.030 64.433 63.200 0.338 0.000 0.998 187 S HN 0.840 nan 8.310 nan 0.000 0.474 188 S N 3.499 119.471 115.700 0.453 0.000 2.541 188 S HA 0.732 5.202 4.470 0.001 0.000 0.283 188 S C -0.877 173.686 174.600 -0.062 0.000 1.196 188 S CA -0.496 57.833 58.200 0.215 0.000 1.062 188 S CB 1.264 64.607 63.200 0.238 0.000 1.009 188 S HN 0.867 nan 8.310 nan 0.000 0.502 189 V N 5.201 124.889 119.914 -0.377 0.000 2.614 189 V HA 0.417 4.538 4.120 0.001 0.000 0.281 189 V C -0.702 175.080 176.094 -0.519 0.000 1.031 189 V CA -0.302 61.604 62.300 -0.657 0.000 0.899 189 V CB 1.611 32.478 31.823 -1.594 0.000 1.037 189 V HN 1.026 nan 8.190 nan 0.000 0.456 190 T N 6.700 121.039 114.554 -0.358 0.000 2.749 190 T HA 0.618 4.969 4.350 0.001 0.000 0.295 190 T C -0.092 174.479 174.700 -0.213 0.000 0.936 190 T CA -0.033 61.909 62.100 -0.263 0.000 1.060 190 T CB 1.127 69.873 68.868 -0.204 0.000 0.904 190 T HN 1.079 nan 8.240 nan 0.000 0.500 191 V N 1.493 121.299 119.914 -0.179 0.000 3.141 191 V HA 0.778 4.899 4.120 0.001 0.000 0.312 191 V C -3.144 172.929 176.094 -0.036 0.000 1.157 191 V CA -3.525 58.713 62.300 -0.103 0.000 1.041 191 V CB 1.804 33.571 31.823 -0.093 0.000 1.071 191 V HN 0.409 nan 8.190 nan 0.000 0.441 192 P HA 0.232 nan 4.420 nan 0.000 0.271 192 P C 1.010 178.350 177.300 0.066 0.000 1.226 192 P CA 0.402 63.514 63.100 0.021 0.000 0.765 192 P CB 1.110 32.819 31.700 0.016 0.000 0.835 193 S N 2.367 118.112 115.700 0.074 0.000 2.372 193 S HA -0.251 4.220 4.470 0.001 0.000 0.227 193 S C 1.762 176.420 174.600 0.098 0.000 1.044 193 S CA 2.000 60.274 58.200 0.123 0.000 1.050 193 S CB -1.670 61.585 63.200 0.090 0.000 0.901 193 S HN 0.537 nan 8.310 nan 0.000 0.447 194 S N 0.832 116.563 115.700 0.052 0.000 2.547 194 S HA 0.061 4.531 4.470 0.001 0.000 0.235 194 S C 1.678 176.296 174.600 0.030 0.000 0.980 194 S CA 0.852 59.067 58.200 0.025 0.000 0.941 194 S CB -0.384 62.825 63.200 0.014 0.000 0.763 194 S HN 0.581 nan 8.310 nan 0.000 0.532 195 S N -0.703 115.036 115.700 0.065 0.000 2.497 195 S HA 0.137 4.608 4.470 0.001 0.000 0.221 195 S C 1.072 175.752 174.600 0.134 0.000 1.037 195 S CA -0.007 58.238 58.200 0.075 0.000 0.920 195 S CB -0.297 62.943 63.200 0.067 0.000 0.800 195 S HN 0.779 nan 8.310 nan 0.000 0.505 196 W N 2.987 124.275 121.300 -0.021 0.000 2.577 196 W HA 0.263 4.923 4.660 0.001 0.000 0.316 196 W C -1.714 174.803 176.519 -0.003 0.000 1.112 196 W CA 1.175 58.510 57.345 -0.017 0.000 1.400 196 W CB -1.455 27.987 29.460 -0.029 0.000 1.220 196 W HN 0.120 nan 8.180 nan 0.000 0.469 197 P HA -0.315 nan 4.420 nan 0.000 0.219 197 P C 1.933 178.922 177.300 -0.517 0.000 1.158 197 P CA 3.670 66.077 63.100 -1.154 0.000 0.895 197 P CB -0.538 30.688 31.700 -0.790 0.000 0.792 198 S N -1.891 113.639 115.700 -0.284 0.000 2.399 198 S HA -0.120 4.350 4.470 0.001 0.000 0.231 198 S C 1.010 175.559 174.600 -0.084 0.000 1.022 198 S CA 0.888 59.003 58.200 -0.142 0.000 0.983 198 S CB -0.679 62.473 63.200 -0.080 0.000 0.803 198 S HN 0.253 nan 8.310 nan 0.000 0.480 199 E N -0.001 120.171 120.200 -0.047 0.000 2.672 199 E HA 0.467 4.817 4.350 0.001 0.000 0.235 199 E C -0.979 175.662 176.600 0.067 0.000 0.906 199 E CA -0.748 55.665 56.400 0.023 0.000 0.973 199 E CB 0.611 30.349 29.700 0.064 0.000 1.478 199 E HN -0.091 nan 8.360 nan 0.000 0.430 200 T N 1.020 115.645 114.554 0.118 0.000 2.809 200 T HA 0.332 4.682 4.350 0.001 0.000 0.296 200 T C -1.095 173.740 174.700 0.225 0.000 1.015 200 T CA -0.407 61.791 62.100 0.164 0.000 0.954 200 T CB 0.610 69.546 68.868 0.113 0.000 0.950 200 T HN 0.055 nan 8.240 nan 0.000 0.450 201 V N 5.388 125.496 119.914 0.324 0.000 2.311 201 V HA 0.385 4.506 4.120 0.001 0.000 0.275 201 V C 0.386 176.676 176.094 0.327 0.000 1.022 201 V CA -0.495 61.982 62.300 0.296 0.000 0.830 201 V CB 1.166 33.110 31.823 0.202 0.000 1.012 201 V HN 0.877 nan 8.190 nan 0.000 0.452 202 T N 4.140 118.884 114.554 0.316 0.000 2.823 202 T HA 0.391 4.741 4.350 0.001 0.000 0.279 202 T C -0.229 174.584 174.700 0.188 0.000 0.998 202 T CA -0.343 61.895 62.100 0.229 0.000 0.994 202 T CB 1.224 70.166 68.868 0.124 0.000 0.960 202 T HN 0.862 nan 8.240 nan 0.000 0.448 203 c N 4.145 122.678 118.600 -0.113 0.000 2.298 203 c HA 0.748 5.318 4.570 0.001 0.000 0.323 203 c C -0.600 173.231 174.090 -0.432 0.000 1.284 203 c CA -1.150 54.728 56.329 -0.753 0.000 1.577 203 c CB -1.024 40.727 42.510 -1.265 0.000 2.249 203 c HN 0.897 nan 8.230 nan 0.000 0.497 204 N N 3.881 122.334 118.700 -0.413 0.000 2.476 204 N HA 0.560 5.301 4.740 0.001 0.000 0.257 204 N C -0.834 174.522 175.510 -0.257 0.000 0.970 204 N CA -0.547 52.355 53.050 -0.246 0.000 0.938 204 N CB 1.628 40.023 38.487 -0.153 0.000 1.144 204 N HN 0.575 nan 8.380 nan 0.000 0.500 205 V N 0.501 120.286 119.914 -0.216 0.000 2.532 205 V HA 0.877 4.998 4.120 0.001 0.000 0.295 205 V C 0.103 176.110 176.094 -0.145 0.000 1.041 205 V CA -0.889 61.291 62.300 -0.199 0.000 0.926 205 V CB 1.230 32.932 31.823 -0.203 0.000 0.992 205 V HN 0.834 nan 8.190 nan 0.000 0.457 206 A N 2.614 125.348 122.820 -0.142 0.000 2.393 206 A HA 0.705 5.025 4.320 0.001 0.000 0.306 206 A C -0.976 176.546 177.584 -0.103 0.000 1.050 206 A CA -0.469 51.510 52.037 -0.097 0.000 0.724 206 A CB 1.233 20.180 19.000 -0.089 0.000 1.248 206 A HN 0.912 nan 8.150 nan 0.000 0.424 207 H N 4.306 123.291 119.070 -0.140 0.000 2.854 207 H HA 0.335 4.892 4.556 0.001 0.000 0.275 207 H C -2.496 172.792 175.328 -0.067 0.000 1.198 207 H CA -1.772 54.195 56.048 -0.134 0.000 1.489 207 H CB 1.776 31.454 29.762 -0.140 0.000 1.519 207 H HN 0.318 nan 8.280 nan 0.000 0.503 208 P HA -0.186 nan 4.420 nan 0.000 0.213 208 P C 1.421 178.758 177.300 0.062 0.000 1.170 208 P CA 2.463 65.547 63.100 -0.028 0.000 0.902 208 P CB 0.203 31.849 31.700 -0.090 0.000 0.789 209 A N -0.352 122.491 122.820 0.038 0.000 1.859 209 A HA -0.301 4.020 4.320 0.001 0.000 0.218 209 A C 2.536 180.269 177.584 0.248 0.000 1.209 209 A CA 2.960 55.090 52.037 0.155 0.000 0.639 209 A CB -1.892 17.227 19.000 0.199 0.000 0.835 209 A HN 0.277 nan 8.150 nan 0.000 0.450 210 S N -0.912 115.067 115.700 0.466 0.000 2.465 210 S HA -0.090 4.381 4.470 0.001 0.000 0.241 210 S C 1.025 175.682 174.600 0.095 0.000 1.000 210 S CA 1.623 59.891 58.200 0.113 0.000 0.964 210 S CB -0.633 62.377 63.200 -0.317 0.000 0.763 210 S HN 1.648 nan 8.310 nan 0.000 0.512 211 S N 0.408 116.190 115.700 0.136 0.000 3.698 211 S HA -0.156 4.314 4.470 0.001 0.000 0.338 211 S C 0.063 174.689 174.600 0.042 0.000 1.089 211 S CA 1.033 59.273 58.200 0.068 0.000 0.991 211 S CB -2.332 60.895 63.200 0.045 0.000 0.909 211 S HN 1.159 nan 8.310 nan 0.000 0.485 212 T N -1.057 113.527 114.554 0.049 0.000 2.930 212 T HA 0.791 5.142 4.350 0.001 0.000 0.290 212 T C -0.915 173.786 174.700 0.002 0.000 1.052 212 T CA -0.863 61.246 62.100 0.014 0.000 1.017 212 T CB 1.983 70.844 68.868 -0.011 0.000 1.137 212 T HN 0.401 nan 8.240 nan 0.000 0.511 213 K N 0.775 121.165 120.400 -0.017 0.000 2.535 213 K HA 0.647 4.967 4.320 0.001 0.000 0.251 213 K C -1.394 175.182 176.600 -0.040 0.000 0.942 213 K CA -0.989 55.277 56.287 -0.034 0.000 0.798 213 K CB 2.618 35.100 32.500 -0.029 0.000 1.267 213 K HN 0.777 nan 8.250 nan 0.000 0.434 214 V N -1.605 118.273 119.914 -0.060 0.000 2.888 214 V HA 0.566 4.687 4.120 0.001 0.000 0.309 214 V C -1.432 174.618 176.094 -0.073 0.000 1.114 214 V CA -0.814 61.452 62.300 -0.057 0.000 0.940 214 V CB 2.308 34.095 31.823 -0.060 0.000 1.021 214 V HN 0.688 nan 8.190 nan 0.000 0.426 215 D N 2.902 123.272 120.400 -0.049 0.000 2.453 215 D HA 0.378 5.018 4.640 0.001 0.000 0.238 215 D C -0.827 175.459 176.300 -0.023 0.000 1.088 215 D CA -0.402 53.567 54.000 -0.051 0.000 0.854 215 D CB 2.371 43.155 40.800 -0.027 0.000 1.076 215 D HN 0.598 nan 8.370 nan 0.000 0.533 216 K N 2.022 122.399 120.400 -0.038 0.000 2.234 216 K HA 0.150 4.471 4.320 0.001 0.000 0.277 216 K C -0.375 176.261 176.600 0.059 0.000 1.038 216 K CA -0.573 55.722 56.287 0.014 0.000 0.888 216 K CB 0.814 33.320 32.500 0.010 0.000 1.091 216 K HN 0.092 nan 8.250 nan 0.000 0.467 217 K N 6.089 126.544 120.400 0.092 0.000 2.284 217 K HA 0.195 4.515 4.320 0.001 0.000 0.287 217 K C -0.325 176.384 176.600 0.182 0.000 1.081 217 K CA -0.529 55.840 56.287 0.138 0.000 0.910 217 K CB 0.399 32.969 32.500 0.116 0.000 1.088 217 K HN 0.550 nan 8.250 nan 0.000 0.478 218 I N 6.854 127.568 120.570 0.240 0.000 2.483 218 I HA -0.005 4.166 4.170 0.001 0.000 0.291 218 I C 0.286 176.644 176.117 0.401 0.000 1.112 218 I CA -0.054 61.401 61.300 0.259 0.000 1.350 218 I CB -0.153 37.955 38.000 0.179 0.000 1.419 218 I HN 0.337 nan 8.210 nan 0.000 0.523 219 V N 6.987 127.100 119.914 0.332 0.000 2.581 219 V HA 0.657 4.777 4.120 0.001 0.000 0.303 219 V C -2.233 174.080 176.094 0.365 0.000 1.041 219 V CA -2.002 60.491 62.300 0.321 0.000 0.907 219 V CB 1.393 33.316 31.823 0.166 0.000 0.994 219 V HN 0.541 nan 8.190 nan 0.000 0.442 220 P HA 0.092 nan 4.420 nan 0.000 0.266 220 P C -0.436 176.967 177.300 0.171 0.000 1.193 220 P CA -0.118 63.153 63.100 0.285 0.000 0.770 220 P CB 0.408 32.104 31.700 -0.006 0.000 0.836 221 R N 1.700 122.295 120.500 0.159 0.000 2.824 221 R HA 0.299 4.640 4.340 0.001 0.000 0.240 221 R C 0.907 177.243 176.300 0.061 0.000 1.548 221 R CA -0.222 55.937 56.100 0.098 0.000 1.119 221 R CB -0.659 29.691 30.300 0.084 0.000 1.189 221 R HN 0.517 nan 8.270 nan 0.000 0.596 222 A N 0.000 122.850 122.820 0.050 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.054 52.037 0.029 0.000 0.836 222 A CB 0.000 19.014 19.000 0.023 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486