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 2ztv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 0.488 121.694 121.223 -0.028 0.000 3.202 2 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 2 L C -0.236 176.608 176.870 -0.044 0.000 1.268 2 L CA -0.285 54.531 54.840 -0.039 0.000 1.034 2 L CB 0.256 42.305 42.059 -0.016 0.000 1.407 2 L HN 0.526 nan 8.230 nan 0.000 0.581 3 K N 0.975 121.352 120.400 -0.039 0.000 2.511 3 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 3 K C 1.325 177.896 176.600 -0.049 0.000 1.008 3 K CA 1.073 57.340 56.287 -0.034 0.000 1.050 3 K CB 0.233 32.717 32.500 -0.027 0.000 0.889 3 K HN 0.325 nan 8.250 nan 0.000 0.484 4 G N 1.922 110.699 108.800 -0.039 0.000 2.176 4 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 4 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 4 G C -0.161 174.708 174.900 -0.051 0.000 0.979 4 G CA 0.026 45.098 45.100 -0.046 0.000 0.641 4 G HN 0.506 nan 8.290 nan 0.000 0.530 5 K N -0.145 120.227 120.400 -0.047 0.000 2.156 5 K HA 0.676 4.996 4.320 -0.000 0.000 0.250 5 K C -0.434 176.163 176.600 -0.005 0.000 0.955 5 K CA -0.774 55.493 56.287 -0.034 0.000 0.855 5 K CB 2.669 35.145 32.500 -0.039 0.000 1.101 5 K HN 0.011 nan 8.250 nan 0.000 0.434 6 V N 1.870 121.791 119.914 0.012 0.000 2.417 6 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 6 V C -0.565 175.543 176.094 0.023 0.000 1.024 6 V CA -0.780 61.526 62.300 0.009 0.000 0.861 6 V CB 1.355 33.175 31.823 -0.005 0.000 0.985 6 V HN 0.887 nan 8.190 nan 0.000 0.436 7 A N 4.893 127.722 122.820 0.015 0.000 2.318 7 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 7 A C -0.757 176.831 177.584 0.006 0.000 1.170 7 A CA -0.536 51.511 52.037 0.017 0.000 0.810 7 A CB 1.515 20.524 19.000 0.016 0.000 1.198 7 A HN 0.627 nan 8.150 nan 0.000 0.484 8 V N 3.066 122.981 119.914 0.002 0.000 2.398 8 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 8 V C -0.434 175.657 176.094 -0.005 0.000 1.026 8 V CA -0.355 61.941 62.300 -0.006 0.000 0.868 8 V CB 1.423 33.238 31.823 -0.014 0.000 0.982 8 V HN 0.616 nan 8.190 nan 0.000 0.443 9 V N 4.390 124.302 119.914 -0.004 0.000 2.376 9 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 9 V C 0.444 176.532 176.094 -0.010 0.000 1.015 9 V CA -0.599 61.700 62.300 -0.002 0.000 0.834 9 V CB 1.874 33.701 31.823 0.006 0.000 1.001 9 V HN 0.999 nan 8.190 nan 0.000 0.428 10 T N 0.862 115.405 114.554 -0.019 0.000 2.913 10 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 10 T C 1.117 175.800 174.700 -0.028 0.000 1.029 10 T CA 0.448 62.527 62.100 -0.036 0.000 1.104 10 T CB 1.301 70.144 68.868 -0.041 0.000 0.964 10 T HN 1.941 nan 8.240 nan 0.000 0.532 11 G N 1.859 110.630 108.800 -0.048 0.000 2.273 11 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 11 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 11 G C 0.512 175.411 174.900 -0.002 0.000 1.047 11 G CA 0.294 45.376 45.100 -0.031 0.000 0.869 11 G HN 1.638 nan 8.290 nan 0.000 0.502 12 S N -1.171 114.532 115.700 0.005 0.000 2.614 12 S HA 0.234 4.704 4.470 -0.000 0.000 0.230 12 S C 1.802 176.415 174.600 0.021 0.000 0.952 12 S CA 0.924 59.135 58.200 0.019 0.000 0.949 12 S CB 0.246 63.459 63.200 0.023 0.000 0.786 12 S HN 1.084 nan 8.310 nan 0.000 0.478 13 T N -1.034 113.530 114.554 0.016 0.000 3.100 13 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 13 T C 0.675 175.379 174.700 0.006 0.000 1.118 13 T CA 0.373 62.472 62.100 -0.001 0.000 1.058 13 T CB -0.209 68.652 68.868 -0.011 0.000 0.953 13 T HN 0.541 nan 8.240 nan 0.000 0.515 14 S N -1.213 114.498 115.700 0.019 0.000 2.588 14 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 14 S C 0.571 175.188 174.600 0.029 0.000 1.157 14 S CA 0.149 58.363 58.200 0.023 0.000 0.824 14 S CB 1.183 64.403 63.200 0.032 0.000 1.126 14 S HN 1.241 nan 8.310 nan 0.000 0.464 15 G N 2.336 111.152 108.800 0.028 0.000 2.622 15 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.307 15 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.307 15 G C 0.862 175.784 174.900 0.037 0.000 1.226 15 G CA 0.552 45.672 45.100 0.034 0.000 0.997 15 G HN 1.260 nan 8.290 nan 0.000 0.551 16 I N 1.697 122.296 120.570 0.048 0.000 2.202 16 I HA -0.027 4.143 4.170 -0.000 0.000 0.242 16 I C 3.137 179.275 176.117 0.036 0.000 1.091 16 I CA 1.834 63.162 61.300 0.047 0.000 1.368 16 I CB -0.788 37.245 38.000 0.056 0.000 1.058 16 I HN 0.618 nan 8.210 nan 0.000 0.410 17 G N 1.021 109.841 108.800 0.032 0.000 2.422 17 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 17 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 17 G C 1.650 176.563 174.900 0.022 0.000 1.146 17 G CA 0.525 45.640 45.100 0.024 0.000 0.769 17 G HN 0.245 nan 8.290 nan 0.000 0.547 18 L N 1.617 122.854 121.223 0.023 0.000 2.046 18 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 18 L C 2.743 179.626 176.870 0.023 0.000 1.077 18 L CA 2.288 57.141 54.840 0.022 0.000 0.747 18 L CB -1.009 41.062 42.059 0.020 0.000 0.896 18 L HN 0.149 nan 8.230 nan 0.000 0.432 19 G N -0.371 108.444 108.800 0.025 0.000 2.418 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 19 G C 1.634 176.546 174.900 0.020 0.000 1.158 19 G CA 1.119 46.235 45.100 0.026 0.000 0.771 19 G HN 0.476 nan 8.290 nan 0.000 0.545 20 I N 1.261 121.843 120.570 0.020 0.000 2.252 20 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 20 I C 3.273 179.393 176.117 0.005 0.000 1.102 20 I CA 0.873 62.182 61.300 0.015 0.000 1.385 20 I CB -0.184 37.827 38.000 0.018 0.000 1.064 20 I HN 0.231 nan 8.210 nan 0.000 0.414 21 A N 0.482 123.307 122.820 0.008 0.000 1.902 21 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 21 A C 2.385 179.961 177.584 -0.014 0.000 1.181 21 A CA 2.457 54.495 52.037 0.003 0.000 0.623 21 A CB -1.115 17.894 19.000 0.015 0.000 0.818 21 A HN 0.382 nan 8.150 nan 0.000 0.443 22 T N 0.367 114.917 114.554 -0.006 0.000 2.708 22 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 22 T C 2.202 176.845 174.700 -0.095 0.000 1.037 22 T CA 1.689 63.776 62.100 -0.022 0.000 1.146 22 T CB -0.457 68.426 68.868 0.025 0.000 0.865 22 T HN 0.604 nan 8.240 nan 0.000 0.435 23 A N 0.971 123.759 122.820 -0.053 0.000 1.930 23 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 23 A C 2.294 179.829 177.584 -0.081 0.000 1.175 23 A CA 1.049 53.051 52.037 -0.059 0.000 0.627 23 A CB -0.718 18.276 19.000 -0.010 0.000 0.815 23 A HN 0.475 nan 8.150 nan 0.000 0.443 24 L N -0.956 120.229 121.223 -0.063 0.000 2.072 24 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 24 L C 3.079 179.890 176.870 -0.097 0.000 1.079 24 L CA 0.919 55.726 54.840 -0.055 0.000 0.752 24 L CB -0.561 41.484 42.059 -0.022 0.000 0.906 24 L HN 0.412 nan 8.230 nan 0.000 0.436 25 A N 0.306 123.042 122.820 -0.140 0.000 1.933 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 25 A C 2.441 179.780 177.584 -0.409 0.000 1.175 25 A CA 1.652 53.574 52.037 -0.191 0.000 0.628 25 A CB -0.665 18.253 19.000 -0.137 0.000 0.814 25 A HN 0.389 nan 8.150 nan 0.000 0.444 26 A N -1.571 120.880 122.820 -0.615 0.000 2.172 26 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 26 A C 1.804 179.283 177.584 -0.174 0.000 1.154 26 A CA 1.264 52.958 52.037 -0.572 0.000 0.701 26 A CB -0.193 18.580 19.000 -0.378 0.000 0.789 26 A HN 0.463 nan 8.150 nan 0.000 0.465 27 Q N -1.706 118.021 119.800 -0.122 0.000 2.282 27 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 27 Q C 1.063 177.043 176.000 -0.033 0.000 0.878 27 Q CA 0.723 56.497 55.803 -0.049 0.000 0.944 27 Q CB 0.592 29.311 28.738 -0.031 0.000 1.100 27 Q HN 0.937 nan 8.270 nan 0.000 0.509 28 G N 0.486 109.263 108.800 -0.037 0.000 2.163 28 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 28 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 28 G C 0.251 175.142 174.900 -0.014 0.000 0.991 28 G CA -0.004 45.089 45.100 -0.012 0.000 0.653 28 G HN 0.501 nan 8.290 nan 0.000 0.518 29 A N 0.400 123.206 122.820 -0.023 0.000 2.363 29 A HA 0.582 4.902 4.320 -0.000 0.000 0.270 29 A C 0.257 177.838 177.584 -0.005 0.000 1.121 29 A CA -0.099 51.929 52.037 -0.014 0.000 0.800 29 A CB 0.429 19.422 19.000 -0.011 0.000 1.052 29 A HN 0.223 nan 8.150 nan 0.000 0.493 30 D N 0.946 121.346 120.400 -0.000 0.000 2.382 30 D HA 0.372 5.012 4.640 -0.000 0.000 0.240 30 D C -0.034 176.270 176.300 0.006 0.000 1.146 30 D CA 0.631 54.635 54.000 0.006 0.000 0.897 30 D CB 0.739 41.540 40.800 0.002 0.000 1.197 30 D HN 0.240 nan 8.370 nan 0.000 0.432 31 I N 1.389 121.967 120.570 0.013 0.000 2.533 31 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 31 I C -0.388 175.741 176.117 0.019 0.000 1.056 31 I CA -0.817 60.492 61.300 0.015 0.000 1.057 31 I CB 1.728 39.740 38.000 0.021 0.000 1.240 31 I HN -0.020 nan 8.210 nan 0.000 0.423 32 V N 6.490 126.411 119.914 0.011 0.000 2.350 32 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 32 V C 0.436 176.544 176.094 0.025 0.000 1.028 32 V CA -0.546 61.760 62.300 0.011 0.000 0.860 32 V CB 1.528 33.342 31.823 -0.016 0.000 0.990 32 V HN 0.449 nan 8.190 nan 0.000 0.453 33 L N 4.932 126.196 121.223 0.069 0.000 2.399 33 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 33 L C 0.309 177.255 176.870 0.127 0.000 1.114 33 L CA -0.084 54.826 54.840 0.118 0.000 0.804 33 L CB 1.024 43.191 42.059 0.180 0.000 1.146 33 L HN 0.763 nan 8.230 nan 0.000 0.451 34 N N 0.470 119.237 118.700 0.112 0.000 2.504 34 N HA 0.593 5.333 4.740 -0.000 0.000 0.268 34 N C -0.942 174.566 175.510 -0.003 0.000 1.184 34 N CA 0.334 53.383 53.050 -0.003 0.000 0.875 34 N CB 2.654 41.075 38.487 -0.110 0.000 1.630 34 N HN 0.787 nan 8.380 nan 0.000 0.486 35 G N 0.814 109.522 108.800 -0.154 0.000 2.347 35 G HA2 0.139 4.099 3.960 -0.000 0.000 0.341 35 G HA3 0.139 4.099 3.960 -0.000 0.000 0.341 35 G C -1.801 172.906 174.900 -0.321 0.000 1.287 35 G CA -0.806 44.104 45.100 -0.317 0.000 0.984 35 G HN 0.419 nan 8.290 nan 0.000 0.526 36 F N 0.025 120.052 119.950 0.128 0.000 2.732 36 F HA 0.864 5.391 4.527 -0.001 0.000 0.394 36 F C 1.210 177.036 175.800 0.044 0.000 1.194 36 F CA 0.281 58.341 58.000 0.101 0.000 1.127 36 F CB 1.683 40.730 39.000 0.078 0.000 1.470 36 F HN 1.756 nan 8.300 nan 0.000 0.505 37 G N 0.420 109.378 108.800 0.263 0.000 2.342 37 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 37 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 37 G C -2.058 172.883 174.900 0.070 0.000 1.243 37 G CA -0.927 44.242 45.100 0.116 0.000 1.083 37 G HN 0.749 nan 8.290 nan 0.000 0.500 38 D N 0.559 120.973 120.400 0.023 0.000 2.312 38 D HA 0.656 5.295 4.640 -0.000 0.000 0.252 38 D C 1.347 177.632 176.300 -0.025 0.000 1.150 38 D CA 0.938 54.941 54.000 0.004 0.000 0.870 38 D CB 1.289 42.087 40.800 -0.004 0.000 1.153 38 D HN 0.956 nan 8.370 nan 0.000 0.457 39 A N 3.913 126.724 122.820 -0.015 0.000 1.933 39 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 39 A C 2.111 179.656 177.584 -0.065 0.000 1.175 39 A CA 1.685 53.692 52.037 -0.049 0.000 0.628 39 A CB -0.812 18.191 19.000 0.005 0.000 0.814 39 A HN 0.683 nan 8.150 nan 0.000 0.444 40 A N -0.301 122.497 122.820 -0.036 0.000 1.877 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 40 A C 1.953 179.510 177.584 -0.045 0.000 1.186 40 A CA 1.680 53.697 52.037 -0.033 0.000 0.620 40 A CB -0.430 18.559 19.000 -0.018 0.000 0.822 40 A HN 0.427 nan 8.150 nan 0.000 0.443 41 E N 0.144 120.318 120.200 -0.044 0.000 2.058 41 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 41 E C 1.973 178.527 176.600 -0.077 0.000 0.997 41 E CA 1.248 57.620 56.400 -0.047 0.000 0.801 41 E CB -0.548 29.132 29.700 -0.034 0.000 0.746 41 E HN 0.727 nan 8.360 nan 0.000 0.450 42 I N 1.061 121.554 120.570 -0.128 0.000 2.151 42 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 42 I C 2.558 178.563 176.117 -0.187 0.000 1.080 42 I CA 1.496 62.663 61.300 -0.222 0.000 1.339 42 I CB -0.269 37.457 38.000 -0.457 0.000 1.039 42 I HN 0.068 nan 8.210 nan 0.000 0.409 43 E N 1.564 121.676 120.200 -0.146 0.000 2.077 43 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 43 E C 2.018 178.589 176.600 -0.049 0.000 0.989 43 E CA 1.653 58.005 56.400 -0.080 0.000 0.800 43 E CB -0.088 29.585 29.700 -0.046 0.000 0.746 43 E HN 0.303 nan 8.360 nan 0.000 0.452 44 K N -0.448 119.925 120.400 -0.046 0.000 2.063 44 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 44 K C 2.135 178.720 176.600 -0.025 0.000 1.048 44 K CA 1.411 57.681 56.287 -0.029 0.000 0.928 44 K CB -0.182 32.303 32.500 -0.025 0.000 0.713 44 K HN 0.021 nan 8.250 nan 0.000 0.442 45 V N 1.334 121.227 119.914 -0.035 0.000 2.261 45 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 45 V C 2.453 178.544 176.094 -0.006 0.000 1.047 45 V CA 1.716 64.004 62.300 -0.020 0.000 1.015 45 V CB -0.481 31.323 31.823 -0.031 0.000 0.642 45 V HN 0.338 nan 8.190 nan 0.000 0.446 46 R N 0.129 120.619 120.500 -0.016 0.000 2.080 46 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 46 R C 2.318 178.629 176.300 0.018 0.000 1.137 46 R CA 1.939 58.045 56.100 0.011 0.000 0.943 46 R CB -0.540 29.769 30.300 0.014 0.000 0.846 46 R HN 0.484 nan 8.270 nan 0.000 0.431 47 A N 0.239 123.062 122.820 0.006 0.000 1.877 47 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 47 A C 2.387 179.973 177.584 0.003 0.000 1.186 47 A CA 1.797 53.837 52.037 0.006 0.000 0.620 47 A CB -1.274 17.725 19.000 -0.001 0.000 0.822 47 A HN 0.596 nan 8.150 nan 0.000 0.443 48 G N -0.099 108.700 108.800 -0.001 0.000 2.491 48 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 48 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 48 G C 1.586 176.487 174.900 0.001 0.000 1.180 48 G CA 1.157 46.253 45.100 -0.007 0.000 0.774 48 G HN 0.430 nan 8.290 nan 0.000 0.562 49 L N 0.643 121.891 121.223 0.042 0.000 2.017 49 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 49 L C 3.471 180.405 176.870 0.106 0.000 1.073 49 L CA 1.049 55.960 54.840 0.118 0.000 0.745 49 L CB -0.470 41.666 42.059 0.128 0.000 0.894 49 L HN 0.322 nan 8.230 nan 0.000 0.432 50 A N 0.010 122.867 122.820 0.061 0.000 1.892 50 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 50 A C 2.487 180.085 177.584 0.024 0.000 1.188 50 A CA 2.135 54.200 52.037 0.048 0.000 0.631 50 A CB -0.788 18.231 19.000 0.032 0.000 0.822 50 A HN 0.441 nan 8.150 nan 0.000 0.447 51 A N -1.323 121.494 122.820 -0.005 0.000 1.872 51 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 51 A C 2.212 179.752 177.584 -0.073 0.000 1.187 51 A CA 1.652 53.672 52.037 -0.029 0.000 0.614 51 A CB -0.604 18.378 19.000 -0.031 0.000 0.826 51 A HN 0.621 nan 8.150 nan 0.000 0.442 52 Q N -1.554 118.161 119.800 -0.142 0.000 2.170 52 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 52 Q C 1.144 176.881 176.000 -0.438 0.000 0.976 52 Q CA 1.469 57.080 55.803 -0.321 0.000 0.858 52 Q CB -0.038 28.422 28.738 -0.462 0.000 0.907 52 Q HN 0.823 nan 8.270 nan 0.000 0.433 53 H N -2.471 116.601 119.070 0.004 0.000 2.986 53 H HA 0.216 4.772 4.556 -0.000 0.000 0.267 53 H C 0.713 176.042 175.328 0.003 0.000 1.072 53 H CA 0.711 56.762 56.048 0.004 0.000 1.202 53 H CB 1.335 31.100 29.762 0.006 0.000 1.535 53 H HN 0.377 nan 8.280 nan 0.000 0.522 54 G N 2.030 110.873 108.800 0.072 0.000 2.272 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.280 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.280 54 G C 0.322 175.252 174.900 0.050 0.000 1.067 54 G CA 0.591 45.717 45.100 0.043 0.000 0.902 54 G HN 0.434 nan 8.290 nan 0.000 0.500 55 V N -3.971 115.981 119.914 0.063 0.000 3.074 55 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 55 V C 0.357 176.472 176.094 0.036 0.000 1.117 55 V CA -1.479 60.848 62.300 0.046 0.000 1.014 55 V CB 1.972 33.827 31.823 0.052 0.000 1.057 55 V HN 0.433 nan 8.190 nan 0.000 0.438 56 K N 1.144 121.559 120.400 0.024 0.000 2.276 56 K HA 0.672 4.992 4.320 -0.000 0.000 0.283 56 K C -1.373 175.243 176.600 0.027 0.000 1.044 56 K CA -0.392 55.907 56.287 0.021 0.000 0.944 56 K CB 1.398 33.905 32.500 0.012 0.000 1.012 56 K HN 0.700 nan 8.250 nan 0.000 0.472 57 V N 6.235 126.168 119.914 0.032 0.000 2.525 57 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 57 V C -0.460 175.662 176.094 0.047 0.000 1.034 57 V CA -0.877 61.447 62.300 0.040 0.000 0.863 57 V CB 1.415 33.268 31.823 0.049 0.000 0.999 57 V HN 0.731 nan 8.190 nan 0.000 0.423 58 L N 3.907 125.160 121.223 0.050 0.000 2.330 58 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 58 L C -1.236 175.704 176.870 0.117 0.000 1.013 58 L CA -0.943 53.936 54.840 0.064 0.000 0.816 58 L CB 2.272 44.346 42.059 0.026 0.000 1.287 58 L HN 0.678 nan 8.230 nan 0.000 0.435 59 Y N 1.705 121.999 120.300 -0.008 0.000 2.335 59 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 59 Y C -0.918 174.972 175.900 -0.017 0.000 0.977 59 Y CA -0.902 57.189 58.100 -0.015 0.000 1.114 59 Y CB 1.314 39.770 38.460 -0.006 0.000 1.182 59 Y HN 0.417 nan 8.280 nan 0.000 0.463 60 D N 3.831 123.887 120.400 -0.574 0.000 2.471 60 D HA 0.279 4.918 4.640 -0.000 0.000 0.245 60 D C 0.316 176.103 176.300 -0.854 0.000 1.116 60 D CA -0.394 53.249 54.000 -0.594 0.000 0.853 60 D CB 1.458 42.093 40.800 -0.276 0.000 1.123 60 D HN 0.906 nan 8.370 nan 0.000 0.540 61 G N 2.529 110.775 108.800 -0.922 0.000 3.379 61 G HA2 0.362 4.322 3.960 -0.000 0.000 0.253 61 G HA3 0.362 4.322 3.960 -0.000 0.000 0.253 61 G C 0.682 175.444 174.900 -0.230 0.000 1.262 61 G CA 0.059 44.804 45.100 -0.592 0.000 0.959 61 G HN 0.644 nan 8.290 nan 0.000 0.524 62 A N 0.592 123.275 122.820 -0.229 0.000 2.565 62 A HA 0.253 4.573 4.320 -0.000 0.000 0.237 62 A C 0.309 177.857 177.584 -0.060 0.000 1.053 62 A CA -0.034 51.943 52.037 -0.101 0.000 0.755 62 A CB 0.336 19.268 19.000 -0.113 0.000 0.980 62 A HN 0.268 nan 8.150 nan 0.000 0.506 63 D N 2.610 123.068 120.400 0.097 0.000 2.365 63 D HA 0.232 4.872 4.640 -0.000 0.000 0.237 63 D C 0.659 176.998 176.300 0.065 0.000 1.190 63 D CA -0.093 54.028 54.000 0.201 0.000 0.867 63 D CB 0.232 41.184 40.800 0.253 0.000 1.050 63 D HN 0.435 nan 8.370 nan 0.000 0.491 64 L N 2.861 124.099 121.223 0.025 0.000 2.599 64 L HA -0.039 4.301 4.340 -0.000 0.000 0.230 64 L C 2.128 179.006 176.870 0.012 0.000 1.141 64 L CA 0.177 55.011 54.840 -0.009 0.000 0.877 64 L CB -0.373 41.666 42.059 -0.033 0.000 1.009 64 L HN 0.354 nan 8.230 nan 0.000 0.447 65 S N -0.953 114.773 115.700 0.043 0.000 2.507 65 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 65 S C 0.802 175.407 174.600 0.008 0.000 0.988 65 S CA 0.328 58.550 58.200 0.036 0.000 0.944 65 S CB -0.182 63.051 63.200 0.056 0.000 0.762 65 S HN 0.360 nan 8.310 nan 0.000 0.526 66 K N 0.764 121.153 120.400 -0.019 0.000 2.307 66 K HA 0.473 4.793 4.320 -0.000 0.000 0.263 66 K C 1.181 177.680 176.600 -0.169 0.000 0.973 66 K CA -0.172 56.075 56.287 -0.067 0.000 0.846 66 K CB 1.424 33.898 32.500 -0.043 0.000 1.100 66 K HN 0.155 nan 8.250 nan 0.000 0.438 67 G N 2.476 111.078 108.800 -0.330 0.000 2.422 67 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 67 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 67 G C 1.081 175.660 174.900 -0.536 0.000 1.146 67 G CA 0.716 45.301 45.100 -0.858 0.000 0.769 67 G HN 0.681 nan 8.290 nan 0.000 0.547 68 E N 0.275 120.297 120.200 -0.296 0.000 2.110 68 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 68 E C 2.894 179.422 176.600 -0.120 0.000 0.988 68 E CA 0.778 57.081 56.400 -0.162 0.000 0.804 68 E CB -0.146 29.497 29.700 -0.097 0.000 0.745 68 E HN 0.426 nan 8.360 nan 0.000 0.458 69 A N 0.557 123.311 122.820 -0.111 0.000 1.930 69 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 69 A C 2.419 179.952 177.584 -0.084 0.000 1.175 69 A CA 0.991 52.981 52.037 -0.078 0.000 0.627 69 A CB -0.438 18.530 19.000 -0.053 0.000 0.815 69 A HN 0.117 nan 8.150 nan 0.000 0.443 70 V N -0.041 119.810 119.914 -0.105 0.000 2.295 70 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 70 V C 2.620 178.675 176.094 -0.066 0.000 1.049 70 V CA 2.275 64.528 62.300 -0.079 0.000 1.024 70 V CB -0.826 30.962 31.823 -0.058 0.000 0.648 70 V HN 0.527 nan 8.190 nan 0.000 0.447 71 R N 0.271 120.723 120.500 -0.079 0.000 2.081 71 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 71 R C 2.505 178.783 176.300 -0.036 0.000 1.131 71 R CA 1.422 57.491 56.100 -0.051 0.000 0.960 71 R CB -0.901 29.365 30.300 -0.057 0.000 0.856 71 R HN 0.588 nan 8.270 nan 0.000 0.436 72 G N 1.457 110.228 108.800 -0.048 0.000 2.442 72 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 72 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 72 G C 1.354 176.226 174.900 -0.046 0.000 1.141 72 G CA 0.642 45.717 45.100 -0.042 0.000 0.763 72 G HN 0.219 nan 8.290 nan 0.000 0.554 73 L N 0.657 121.846 121.223 -0.058 0.000 2.012 73 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 73 L C 2.850 179.690 176.870 -0.051 0.000 1.073 73 L CA 1.629 56.429 54.840 -0.067 0.000 0.748 73 L CB -0.494 41.519 42.059 -0.078 0.000 0.891 73 L HN 0.077 nan 8.230 nan 0.000 0.431 74 V N -0.074 119.820 119.914 -0.033 0.000 2.307 74 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 74 V C 2.310 178.393 176.094 -0.018 0.000 1.045 74 V CA 1.862 64.153 62.300 -0.016 0.000 1.024 74 V CB -0.808 31.024 31.823 0.015 0.000 0.651 74 V HN 0.458 nan 8.190 nan 0.000 0.449 75 D N 0.279 120.681 120.400 0.005 0.000 2.106 75 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 75 D C 2.016 178.295 176.300 -0.035 0.000 0.997 75 D CA 1.907 55.916 54.000 0.014 0.000 0.834 75 D CB -0.464 40.351 40.800 0.025 0.000 0.956 75 D HN 0.445 nan 8.370 nan 0.000 0.448 76 N N -0.036 118.640 118.700 -0.039 0.000 2.331 76 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 76 N C 1.491 176.967 175.510 -0.057 0.000 1.019 76 N CA 1.068 54.090 53.050 -0.046 0.000 0.881 76 N CB 0.013 38.472 38.487 -0.046 0.000 0.972 76 N HN 0.091 nan 8.380 nan 0.000 0.435 77 A N -0.318 122.464 122.820 -0.063 0.000 1.898 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 77 A C 2.269 179.800 177.584 -0.089 0.000 1.181 77 A CA 1.327 53.325 52.037 -0.065 0.000 0.620 77 A CB -0.732 18.234 19.000 -0.058 0.000 0.819 77 A HN 0.159 nan 8.150 nan 0.000 0.442 78 V N -0.046 119.785 119.914 -0.139 0.000 2.307 78 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 78 V C 2.596 178.615 176.094 -0.126 0.000 1.045 78 V CA 2.117 64.295 62.300 -0.204 0.000 1.024 78 V CB -0.843 30.701 31.823 -0.464 0.000 0.651 78 V HN 0.517 nan 8.190 nan 0.000 0.449 79 R N -0.164 120.282 120.500 -0.090 0.000 2.097 79 R HA -0.217 4.122 4.340 -0.000 0.000 0.236 79 R C 2.401 178.675 176.300 -0.044 0.000 1.135 79 R CA 1.803 57.871 56.100 -0.053 0.000 0.934 79 R CB -0.368 29.911 30.300 -0.036 0.000 0.846 79 R HN 0.458 nan 8.270 nan 0.000 0.431 80 Q N -0.757 119.017 119.800 -0.043 0.000 2.245 80 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 80 Q C 1.770 177.752 176.000 -0.030 0.000 0.955 80 Q CA 1.021 56.805 55.803 -0.031 0.000 0.870 80 Q CB 0.293 29.015 28.738 -0.027 0.000 0.945 80 Q HN 0.354 nan 8.270 nan 0.000 0.461 81 M N -2.372 117.204 119.600 -0.040 0.000 2.421 81 M HA 0.272 4.752 4.480 -0.000 0.000 0.258 81 M C 1.012 177.290 176.300 -0.038 0.000 1.122 81 M CA 0.933 56.213 55.300 -0.034 0.000 1.078 81 M CB 0.767 33.347 32.600 -0.033 0.000 1.380 81 M HN 0.296 nan 8.290 nan 0.000 0.499 82 G N 2.315 111.084 108.800 -0.051 0.000 2.254 82 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 82 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 82 G C 0.380 175.243 174.900 -0.062 0.000 1.003 82 G CA 0.298 45.370 45.100 -0.047 0.000 0.622 82 G HN 0.530 nan 8.290 nan 0.000 0.507 83 R N -1.126 119.329 120.500 -0.075 0.000 2.780 83 R HA 0.740 5.080 4.340 -0.000 0.000 0.280 83 R C -1.796 174.460 176.300 -0.073 0.000 1.016 83 R CA -0.771 55.283 56.100 -0.076 0.000 0.854 83 R CB 0.823 31.107 30.300 -0.025 0.000 1.293 83 R HN 0.729 nan 8.270 nan 0.000 0.483 84 I N 1.180 121.724 120.570 -0.043 0.000 2.500 84 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 84 I C -1.067 175.090 176.117 0.067 0.000 1.063 84 I CA -0.495 60.802 61.300 -0.004 0.000 1.062 84 I CB 2.127 40.112 38.000 -0.024 0.000 1.223 84 I HN 0.806 nan 8.210 nan 0.000 0.435 85 D N 6.498 126.957 120.400 0.099 0.000 2.379 85 D HA 0.309 4.949 4.640 -0.000 0.000 0.218 85 D C -0.257 176.135 176.300 0.153 0.000 1.006 85 D CA 0.717 54.847 54.000 0.217 0.000 0.893 85 D CB 0.572 41.537 40.800 0.276 0.000 1.019 85 D HN 0.329 nan 8.370 nan 0.000 0.503 86 I N 1.283 121.905 120.570 0.087 0.000 2.466 86 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 86 I C -1.497 174.630 176.117 0.018 0.000 1.026 86 I CA -1.066 60.260 61.300 0.042 0.000 1.078 86 I CB 2.530 40.561 38.000 0.052 0.000 1.249 86 I HN -0.144 nan 8.210 nan 0.000 0.429 87 L N 8.358 129.582 121.223 0.002 0.000 2.325 87 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 87 L C -0.999 175.871 176.870 -0.000 0.000 1.004 87 L CA -0.392 54.449 54.840 0.003 0.000 0.823 87 L CB 1.629 43.692 42.059 0.006 0.000 1.236 87 L HN 0.327 nan 8.230 nan 0.000 0.415 88 V N 5.110 125.024 119.914 0.000 0.000 2.313 88 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 88 V C -0.102 175.991 176.094 -0.002 0.000 1.017 88 V CA -0.533 61.767 62.300 0.001 0.000 0.823 88 V CB 0.942 32.767 31.823 0.003 0.000 1.010 88 V HN 0.784 nan 8.190 nan 0.000 0.443 89 N N 3.840 122.540 118.700 -0.001 0.000 2.521 89 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 89 N C 0.759 176.262 175.510 -0.011 0.000 1.067 89 N CA -0.231 52.815 53.050 -0.007 0.000 0.939 89 N CB 0.453 38.938 38.487 -0.003 0.000 1.201 89 N HN 0.750 nan 8.380 nan 0.000 0.511 90 N N 1.833 120.528 118.700 -0.009 0.000 2.380 90 N HA 0.130 4.870 4.740 -0.000 0.000 0.227 90 N C -0.103 175.411 175.510 0.007 0.000 1.139 90 N CA -0.218 52.832 53.050 0.000 0.000 0.843 90 N CB 0.438 38.930 38.487 0.008 0.000 1.327 90 N HN 0.414 nan 8.380 nan 0.000 0.470 91 A N 0.012 122.832 122.820 -0.001 0.000 2.540 91 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 91 A C 0.575 178.174 177.584 0.025 0.000 1.061 91 A CA 0.755 52.799 52.037 0.011 0.000 0.758 91 A CB -0.432 18.559 19.000 -0.015 0.000 0.991 91 A HN 0.463 nan 8.150 nan 0.000 0.502 92 G N 0.307 109.145 108.800 0.063 0.000 2.601 92 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 92 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 92 G C -0.873 174.117 174.900 0.149 0.000 1.456 92 G CA -0.107 45.048 45.100 0.092 0.000 0.804 92 G HN 1.486 nan 8.290 nan 0.000 0.499 93 I N -2.455 118.228 120.570 0.188 0.000 3.174 93 I HA 0.940 5.110 4.170 -0.000 0.000 0.313 93 I C -1.008 175.283 176.117 0.289 0.000 1.155 93 I CA -1.347 60.073 61.300 0.200 0.000 0.977 93 I CB 2.545 40.640 38.000 0.158 0.000 1.248 93 I HN 0.573 nan 8.210 nan 0.000 0.453 94 Q N 1.525 121.459 119.800 0.222 0.000 2.389 94 Q HA 0.574 4.914 4.340 -0.000 0.000 0.277 94 Q C -1.873 174.252 176.000 0.209 0.000 1.082 94 Q CA -0.471 55.441 55.803 0.181 0.000 0.810 94 Q CB 1.902 30.617 28.738 -0.038 0.000 1.374 94 Q HN 0.831 nan 8.270 nan 0.000 0.422 95 H N -0.113 119.034 119.070 0.129 0.000 3.026 95 H HA 0.620 5.177 4.556 0.002 0.000 0.352 95 H C -1.584 173.774 175.328 0.049 0.000 1.090 95 H CA -0.183 55.880 56.048 0.026 0.000 1.268 95 H CB 1.459 31.176 29.762 -0.076 0.000 1.816 95 H HN 0.728 nan 8.280 nan 0.000 0.518 96 T N 2.431 116.731 114.554 -0.423 0.000 2.797 96 T HA 0.906 5.256 4.350 -0.000 0.000 0.279 96 T C -0.441 174.089 174.700 -0.284 0.000 0.991 96 T CA -0.123 61.873 62.100 -0.172 0.000 0.979 96 T CB 1.476 70.289 68.868 -0.091 0.000 0.943 96 T HN 0.896 nan 8.240 nan 0.000 0.444 97 A N 2.995 125.824 122.820 0.016 0.000 2.567 97 A HA 0.593 4.912 4.320 -0.000 0.000 0.291 97 A C -0.917 176.812 177.584 0.242 0.000 1.048 97 A CA -1.098 50.969 52.037 0.051 0.000 0.661 97 A CB 0.670 19.638 19.000 -0.053 0.000 1.288 97 A HN 0.936 nan 8.150 nan 0.000 0.424 98 L N 1.740 123.064 121.223 0.169 0.000 2.467 98 L HA 0.153 4.493 4.340 -0.000 0.000 0.270 98 L C 1.585 178.606 176.870 0.252 0.000 1.205 98 L CA -0.101 54.842 54.840 0.171 0.000 0.828 98 L CB 0.314 42.435 42.059 0.104 0.000 1.101 98 L HN 0.813 nan 8.230 nan 0.000 0.479 99 I N 1.161 121.848 120.570 0.195 0.000 2.151 99 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 99 I C 2.394 178.593 176.117 0.135 0.000 1.080 99 I CA 1.500 62.893 61.300 0.155 0.000 1.339 99 I CB -0.284 37.741 38.000 0.040 0.000 1.039 99 I HN 0.806 nan 8.210 nan 0.000 0.409 100 E N 0.271 120.524 120.200 0.089 0.000 2.409 100 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 100 E C 0.553 177.205 176.600 0.086 0.000 1.024 100 E CA 1.159 57.596 56.400 0.062 0.000 0.861 100 E CB -0.334 29.387 29.700 0.036 0.000 0.788 100 E HN 0.528 nan 8.360 nan 0.000 0.521 101 D N -0.137 120.338 120.400 0.125 0.000 2.398 101 D HA 0.097 4.737 4.640 -0.000 0.000 0.210 101 D C -0.606 175.779 176.300 0.142 0.000 1.094 101 D CA -0.202 53.862 54.000 0.106 0.000 0.839 101 D CB -0.205 40.643 40.800 0.080 0.000 0.963 101 D HN 0.076 nan 8.370 nan 0.000 0.506 102 F N 2.577 122.578 119.950 0.085 0.000 2.444 102 F HA 0.248 4.773 4.527 -0.002 0.000 0.360 102 F C -1.894 173.958 175.800 0.086 0.000 1.106 102 F CA -2.050 56.032 58.000 0.137 0.000 1.170 102 F CB 0.784 39.885 39.000 0.167 0.000 1.113 102 F HN -0.262 nan 8.300 nan 0.000 0.521 103 P HA 0.047 nan 4.420 nan 0.000 0.268 103 P C 0.642 178.071 177.300 0.216 0.000 1.204 103 P CA 0.179 63.319 63.100 0.066 0.000 0.768 103 P CB 0.815 32.456 31.700 -0.097 0.000 0.842 104 T N 1.283 115.934 114.554 0.161 0.000 2.759 104 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 104 T C 1.487 176.325 174.700 0.231 0.000 1.042 104 T CA 1.583 63.797 62.100 0.189 0.000 1.140 104 T CB -0.332 68.590 68.868 0.090 0.000 0.864 104 T HN 0.642 nan 8.240 nan 0.000 0.455 105 E N 0.835 121.115 120.200 0.133 0.000 2.110 105 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 105 E C 1.890 178.553 176.600 0.105 0.000 0.988 105 E CA 1.003 57.461 56.400 0.096 0.000 0.804 105 E CB -0.007 29.713 29.700 0.034 0.000 0.745 105 E HN 0.252 nan 8.360 nan 0.000 0.458 106 K N 0.584 121.040 120.400 0.094 0.000 2.076 106 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 106 K C 1.893 178.727 176.600 0.390 0.000 1.051 106 K CA 0.913 57.255 56.287 0.091 0.000 0.949 106 K CB -0.790 31.506 32.500 -0.339 0.000 0.726 106 K HN 0.417 nan 8.250 nan 0.000 0.443 107 W N 3.254 124.780 121.300 0.376 0.000 2.317 107 W HA -0.262 4.397 4.660 -0.002 0.000 0.318 107 W C 0.934 177.512 176.519 0.098 0.000 1.227 107 W CA 1.853 59.315 57.345 0.195 0.000 1.269 107 W CB -0.250 29.259 29.460 0.082 0.000 1.155 107 W HN 0.098 nan 8.180 nan 0.000 0.484 108 D N 0.523 121.077 120.400 0.256 0.000 2.104 108 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 108 D C 2.380 178.682 176.300 0.004 0.000 0.994 108 D CA 2.320 56.383 54.000 0.106 0.000 0.830 108 D CB -0.989 39.909 40.800 0.163 0.000 0.959 108 D HN 0.196 nan 8.370 nan 0.000 0.452 109 A N 0.562 123.409 122.820 0.045 0.000 1.902 109 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 109 A C 2.400 179.988 177.584 0.007 0.000 1.181 109 A CA 1.032 53.089 52.037 0.033 0.000 0.623 109 A CB -0.719 18.313 19.000 0.053 0.000 0.818 109 A HN 0.206 nan 8.150 nan 0.000 0.443 110 I N -1.029 119.538 120.570 -0.006 0.000 2.286 110 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 110 I C 2.182 178.194 176.117 -0.174 0.000 1.104 110 I CA 0.669 61.945 61.300 -0.040 0.000 1.397 110 I CB -0.227 37.784 38.000 0.018 0.000 1.072 110 I HN 0.206 nan 8.210 nan 0.000 0.417 111 L N 0.710 121.740 121.223 -0.322 0.000 2.083 111 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 111 L C 2.650 179.428 176.870 -0.154 0.000 1.083 111 L CA 2.067 56.715 54.840 -0.320 0.000 0.752 111 L CB -1.161 40.646 42.059 -0.419 0.000 0.899 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 A N -1.113 121.655 122.820 -0.086 0.000 1.877 112 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 112 A C 2.247 179.828 177.584 -0.006 0.000 1.186 112 A CA 1.980 54.008 52.037 -0.015 0.000 0.620 112 A CB -0.725 18.282 19.000 0.012 0.000 0.822 112 A HN 0.338 nan 8.150 nan 0.000 0.443 113 L N -0.454 120.760 121.223 -0.014 0.000 2.102 113 L HA 0.075 4.415 4.340 -0.000 0.000 0.202 113 L C 1.495 178.343 176.870 -0.037 0.000 1.076 113 L CA 1.958 56.796 54.840 -0.004 0.000 0.761 113 L CB -0.545 41.529 42.059 0.025 0.000 0.921 113 L HN 0.284 nan 8.230 nan 0.000 0.444 114 N N -1.141 117.516 118.700 -0.071 0.000 2.416 114 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 114 N C 1.297 176.719 175.510 -0.146 0.000 1.036 114 N CA 1.128 54.109 53.050 -0.115 0.000 0.901 114 N CB 0.255 38.637 38.487 -0.175 0.000 0.976 114 N HN 0.326 nan 8.380 nan 0.000 0.444 115 L N -1.146 119.989 121.223 -0.148 0.000 2.666 115 L HA 0.333 4.673 4.340 -0.000 0.000 0.184 115 L C 1.665 178.431 176.870 -0.173 0.000 1.092 115 L CA 0.958 55.694 54.840 -0.174 0.000 0.857 115 L CB -0.694 41.253 42.059 -0.188 0.000 1.281 115 L HN -0.169 nan 8.230 nan 0.000 0.489 116 S N 0.578 116.217 115.700 -0.102 0.000 2.399 116 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 116 S C 2.024 176.667 174.600 0.071 0.000 1.022 116 S CA 1.088 59.276 58.200 -0.021 0.000 0.983 116 S CB -0.520 62.729 63.200 0.082 0.000 0.803 116 S HN 0.602 nan 8.310 nan 0.000 0.480 117 A N 1.113 123.963 122.820 0.050 0.000 1.978 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 117 A C 2.275 179.837 177.584 -0.036 0.000 1.170 117 A CA 1.440 53.505 52.037 0.046 0.000 0.636 117 A CB -0.800 18.204 19.000 0.007 0.000 0.810 117 A HN 0.364 nan 8.150 nan 0.000 0.448 118 V N -1.026 118.815 119.914 -0.122 0.000 2.358 118 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 118 V C 2.258 178.172 176.094 -0.300 0.000 1.047 118 V CA 2.026 64.222 62.300 -0.173 0.000 1.035 118 V CB -0.973 30.731 31.823 -0.199 0.000 0.658 118 V HN 0.695 nan 8.190 nan 0.000 0.452 119 F N 0.922 120.447 119.950 -0.709 0.000 2.075 119 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 119 F C 2.540 178.174 175.800 -0.277 0.000 1.113 119 F CA 1.975 59.516 58.000 -0.766 0.000 1.218 119 F CB -0.764 37.755 39.000 -0.802 0.000 0.984 119 F HN 0.240 nan 8.300 nan 0.000 0.472 120 H N -0.075 118.684 119.070 -0.518 0.000 2.353 120 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 120 H C 2.525 177.661 175.328 -0.320 0.000 1.090 120 H CA 1.366 57.083 56.048 -0.551 0.000 1.327 120 H CB -1.105 28.495 29.762 -0.271 0.000 1.383 120 H HN 0.467 nan 8.280 nan 0.000 0.508 121 G N 0.000 108.758 108.800 -0.070 0.000 2.421 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 121 G C 1.842 176.725 174.900 -0.029 0.000 1.171 121 G CA 1.425 46.501 45.100 -0.039 0.000 0.775 121 G HN 0.344 nan 8.290 nan 0.000 0.543 122 T N 1.618 116.170 114.554 -0.003 0.000 2.777 122 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 122 T C 2.826 177.532 174.700 0.010 0.000 1.040 122 T CA 1.450 63.593 62.100 0.071 0.000 1.141 122 T CB -0.375 68.676 68.868 0.306 0.000 0.868 122 T HN 0.366 nan 8.240 nan 0.000 0.444 123 A N 1.483 124.245 122.820 -0.096 0.000 1.908 123 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 123 A C 2.614 180.138 177.584 -0.099 0.000 1.181 123 A CA 1.930 53.881 52.037 -0.143 0.000 0.627 123 A CB -1.062 17.694 19.000 -0.406 0.000 0.818 123 A HN 0.514 nan 8.150 nan 0.000 0.445 124 A N -0.480 122.289 122.820 -0.086 0.000 1.930 124 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 124 A C 2.448 180.052 177.584 0.032 0.000 1.175 124 A CA 1.853 53.874 52.037 -0.027 0.000 0.627 124 A CB -0.817 18.179 19.000 -0.006 0.000 0.815 124 A HN 0.996 nan 8.150 nan 0.000 0.443 125 A N -0.309 122.537 122.820 0.043 0.000 1.929 125 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 125 A C 2.124 179.740 177.584 0.052 0.000 1.176 125 A CA 1.146 53.242 52.037 0.097 0.000 0.628 125 A CB -0.519 18.515 19.000 0.056 0.000 0.816 125 A HN 0.440 nan 8.150 nan 0.000 0.444 126 L N -0.406 120.810 121.223 -0.010 0.000 2.012 126 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 126 L C -0.445 176.386 176.870 -0.064 0.000 1.073 126 L CA 1.697 56.517 54.840 -0.032 0.000 0.748 126 L CB -1.497 40.541 42.059 -0.036 0.000 0.891 126 L HN 0.243 nan 8.230 nan 0.000 0.431 127 P HA -0.173 nan 4.420 nan 0.000 0.216 127 P C 1.337 178.526 177.300 -0.186 0.000 1.150 127 P CA 1.422 64.404 63.100 -0.196 0.000 0.843 127 P CB -0.146 31.366 31.700 -0.312 0.000 0.787 128 H N -1.655 117.412 119.070 -0.004 0.000 2.357 128 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 128 H C 2.000 177.335 175.328 0.012 0.000 1.082 128 H CA 1.267 57.317 56.048 0.004 0.000 1.342 128 H CB -0.759 29.006 29.762 0.004 0.000 1.389 128 H HN 0.213 nan 8.280 nan 0.000 0.511 129 M N 0.457 120.124 119.600 0.112 0.000 2.200 129 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 129 M C 2.240 178.561 176.300 0.035 0.000 1.066 129 M CA 1.277 56.616 55.300 0.065 0.000 1.127 129 M CB -0.007 32.598 32.600 0.008 0.000 1.379 129 M HN 0.093 nan 8.290 nan 0.000 0.420 130 K N 0.356 120.760 120.400 0.007 0.000 2.025 130 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 130 K C 2.041 178.650 176.600 0.015 0.000 1.049 130 K CA 1.237 57.522 56.287 -0.004 0.000 0.933 130 K CB -0.202 32.284 32.500 -0.024 0.000 0.714 130 K HN 0.209 nan 8.250 nan 0.000 0.438 131 K N 1.522 121.934 120.400 0.021 0.000 2.020 131 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 131 K C 2.096 178.727 176.600 0.050 0.000 1.050 131 K CA 1.841 58.148 56.287 0.033 0.000 0.929 131 K CB 0.001 32.527 32.500 0.044 0.000 0.714 131 K HN 0.132 nan 8.250 nan 0.000 0.443 132 Q N -0.970 118.875 119.800 0.075 0.000 2.291 132 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 132 Q C 0.982 177.041 176.000 0.098 0.000 0.976 132 Q CA 0.872 56.729 55.803 0.090 0.000 0.875 132 Q CB 0.008 28.823 28.738 0.128 0.000 0.927 132 Q HN 0.675 nan 8.270 nan 0.000 0.450 133 G N 0.652 109.501 108.800 0.081 0.000 2.258 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.274 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.274 133 G C -0.400 174.595 174.900 0.158 0.000 1.021 133 G CA 0.600 45.749 45.100 0.082 0.000 0.798 133 G HN 0.337 nan 8.290 nan 0.000 0.507 134 F N -0.609 119.337 119.950 -0.007 0.000 2.615 134 F HA 0.626 5.153 4.527 0.000 0.000 0.312 134 F C 0.027 175.821 175.800 -0.010 0.000 1.119 134 F CA 0.270 58.262 58.000 -0.013 0.000 0.979 134 F CB 1.764 40.755 39.000 -0.015 0.000 1.266 134 F HN 0.652 nan 8.300 nan 0.000 0.444 135 G N 4.334 112.623 108.800 -0.852 0.000 2.616 135 G HA2 0.559 4.519 3.960 -0.000 0.000 0.294 135 G HA3 0.559 4.519 3.960 -0.000 0.000 0.294 135 G C -2.399 172.089 174.900 -0.687 0.000 1.489 135 G CA -1.082 43.667 45.100 -0.586 0.000 0.836 135 G HN 0.513 nan 8.290 nan 0.000 0.527 136 R N 0.648 120.913 120.500 -0.392 0.000 2.502 136 R HA 0.492 4.832 4.340 -0.000 0.000 0.300 136 R C -0.902 175.322 176.300 -0.126 0.000 0.984 136 R CA -0.707 55.240 56.100 -0.255 0.000 0.882 136 R CB 1.690 31.883 30.300 -0.180 0.000 1.180 136 R HN 0.513 nan 8.270 nan 0.000 0.444 137 I N 4.732 125.240 120.570 -0.103 0.000 2.362 137 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 137 I C 0.045 176.140 176.117 -0.036 0.000 0.994 137 I CA -0.578 60.694 61.300 -0.048 0.000 1.158 137 I CB 1.497 39.481 38.000 -0.026 0.000 1.315 137 I HN 0.372 nan 8.210 nan 0.000 0.451 138 I N 6.204 126.763 120.570 -0.017 0.000 2.448 138 I HA 0.302 4.472 4.170 -0.000 0.000 0.281 138 I C -0.634 175.483 176.117 -0.000 0.000 1.027 138 I CA -0.386 60.907 61.300 -0.012 0.000 1.111 138 I CB 1.152 39.146 38.000 -0.010 0.000 1.236 138 I HN 0.560 nan 8.210 nan 0.000 0.452 139 N N 6.688 125.390 118.700 0.003 0.000 2.438 139 N HA 0.418 5.158 4.740 -0.000 0.000 0.282 139 N C -0.706 174.796 175.510 -0.013 0.000 1.037 139 N CA -0.764 52.289 53.050 0.004 0.000 0.942 139 N CB 1.696 40.198 38.487 0.025 0.000 1.136 139 N HN 0.364 nan 8.380 nan 0.000 0.481 140 I N 2.707 123.266 120.570 -0.018 0.000 2.269 140 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 140 I C 0.978 177.065 176.117 -0.050 0.000 1.106 140 I CA -0.049 61.236 61.300 -0.023 0.000 1.248 140 I CB -0.562 37.435 38.000 -0.004 0.000 1.444 140 I HN 0.621 nan 8.210 nan 0.000 0.497 141 A N 5.091 127.869 122.820 -0.071 0.000 3.893 141 A HA 0.735 5.055 4.320 -0.000 0.000 0.178 141 A C 0.580 178.094 177.584 -0.116 0.000 1.767 141 A CA 0.156 52.125 52.037 -0.113 0.000 1.675 141 A CB 0.418 19.345 19.000 -0.122 0.000 1.358 141 A HN 0.597 nan 8.150 nan 0.000 0.477 142 S N -5.239 110.369 115.700 -0.154 0.000 2.645 142 S HA 0.446 4.916 4.470 -0.000 0.000 0.268 142 S C 0.494 174.886 174.600 -0.347 0.000 1.110 142 S CA 0.588 58.672 58.200 -0.192 0.000 0.823 142 S CB 0.413 63.593 63.200 -0.033 0.000 1.091 142 S HN 1.804 nan 8.310 nan 0.000 0.466 143 A N 1.022 123.458 122.820 -0.641 0.000 1.986 143 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 143 A C 1.304 178.492 177.584 -0.661 0.000 1.171 143 A CA 2.259 53.739 52.037 -0.929 0.000 0.640 143 A CB -1.314 16.462 19.000 -2.039 0.000 0.811 143 A HN 0.904 nan 8.150 nan 0.000 0.451 144 H N -1.219 117.650 119.070 -0.335 0.000 2.563 144 H HA 0.141 4.696 4.556 -0.003 0.000 0.272 144 H C 1.929 177.244 175.328 -0.022 0.000 1.005 144 H CA 0.248 56.269 56.048 -0.045 0.000 1.171 144 H CB 0.103 29.965 29.762 0.166 0.000 1.351 144 H HN 0.512 nan 8.280 nan 0.000 0.602 145 G N -0.680 108.038 108.800 -0.135 0.000 3.042 145 G HA2 0.060 4.019 3.960 -0.000 0.000 0.212 145 G HA3 0.060 4.019 3.960 -0.000 0.000 0.212 145 G C 1.024 175.458 174.900 -0.776 0.000 1.166 145 G CA 0.046 44.939 45.100 -0.345 0.000 0.767 145 G HN 0.303 nan 8.290 nan 0.000 0.546 146 L N -0.530 120.409 121.223 -0.473 0.000 2.694 146 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 146 L C 0.535 177.375 176.870 -0.050 0.000 1.048 146 L CA 0.072 54.710 54.840 -0.337 0.000 0.887 146 L CB 0.798 42.725 42.059 -0.219 0.000 1.265 146 L HN 0.106 nan 8.230 nan 0.000 0.492 147 V N -3.507 116.458 119.914 0.085 0.000 3.167 147 V HA 0.944 5.064 4.120 -0.000 0.000 0.310 147 V C -0.631 175.686 176.094 0.372 0.000 1.207 147 V CA -0.729 61.711 62.300 0.232 0.000 1.059 147 V CB 1.571 33.507 31.823 0.187 0.000 1.079 147 V HN -0.036 nan 8.190 nan 0.000 0.446 148 A N 0.442 123.463 122.820 0.335 0.000 2.313 148 A HA 0.975 5.295 4.320 -0.000 0.000 0.323 148 A C -0.133 177.693 177.584 0.402 0.000 1.133 148 A CA -0.587 51.657 52.037 0.345 0.000 0.847 148 A CB 1.647 20.749 19.000 0.169 0.000 1.308 148 A HN 1.175 nan 8.150 nan 0.000 0.475 149 S N -0.741 115.145 115.700 0.311 0.000 2.549 149 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 149 S C -0.017 174.664 174.600 0.134 0.000 1.109 149 S CA -0.055 58.300 58.200 0.258 0.000 0.905 149 S CB 1.721 65.135 63.200 0.357 0.000 1.081 149 S HN 1.472 nan 8.310 nan 0.000 0.477 150 A N 2.096 124.990 122.820 0.123 0.000 2.483 150 A HA 0.471 4.791 4.320 -0.000 0.000 0.238 150 A C 0.701 178.345 177.584 0.101 0.000 1.070 150 A CA 0.058 52.154 52.037 0.098 0.000 0.770 150 A CB -0.415 18.636 19.000 0.085 0.000 1.008 150 A HN 1.003 nan 8.150 nan 0.000 0.497 151 N N -0.708 118.061 118.700 0.116 0.000 2.948 151 N HA -0.140 4.600 4.740 -0.000 0.000 0.239 151 N C -0.206 175.429 175.510 0.208 0.000 0.954 151 N CA 1.943 55.087 53.050 0.157 0.000 0.941 151 N CB -1.179 37.374 38.487 0.110 0.000 1.101 151 N HN 0.796 nan 8.380 nan 0.000 0.579 152 K N -0.059 120.429 120.400 0.146 0.000 3.045 152 K HA 0.263 4.583 4.320 -0.000 0.000 0.211 152 K C 1.104 177.771 176.600 0.111 0.000 1.141 152 K CA 0.428 56.798 56.287 0.138 0.000 1.036 152 K CB 0.526 32.988 32.500 -0.063 0.000 0.851 152 K HN 0.286 nan 8.250 nan 0.000 0.462 153 S N 0.234 115.974 115.700 0.066 0.000 2.353 153 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 153 S C 2.238 176.811 174.600 -0.046 0.000 1.035 153 S CA 1.213 59.407 58.200 -0.010 0.000 1.025 153 S CB -0.233 62.944 63.200 -0.038 0.000 0.902 153 S HN 0.364 nan 8.310 nan 0.000 0.440 154 A N 0.565 123.216 122.820 -0.281 0.000 1.902 154 A HA -0.014 4.305 4.320 -0.000 0.000 0.217 154 A C 2.098 179.544 177.584 -0.230 0.000 1.181 154 A CA 1.533 53.293 52.037 -0.462 0.000 0.623 154 A CB -1.153 17.565 19.000 -0.470 0.000 0.818 154 A HN 0.650 nan 8.150 nan 0.000 0.443 155 Y N 0.382 120.610 120.300 -0.120 0.000 2.163 155 Y HA -0.135 4.415 4.550 0.001 0.000 0.288 155 Y C 2.370 178.235 175.900 -0.059 0.000 1.136 155 Y CA 1.898 59.961 58.100 -0.063 0.000 1.147 155 Y CB -0.175 38.284 38.460 -0.001 0.000 0.987 155 Y HN 0.067 nan 8.280 nan 0.000 0.509 156 V N 0.435 120.424 119.914 0.124 0.000 2.343 156 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 156 V C 2.653 178.769 176.094 0.037 0.000 1.051 156 V CA 1.763 64.129 62.300 0.110 0.000 1.036 156 V CB -1.614 30.260 31.823 0.085 0.000 0.654 156 V HN 0.556 nan 8.190 nan 0.000 0.451 157 A N 0.180 122.964 122.820 -0.060 0.000 1.883 157 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 157 A C 2.455 179.980 177.584 -0.098 0.000 1.186 157 A CA 2.392 54.382 52.037 -0.079 0.000 0.624 157 A CB -0.946 18.017 19.000 -0.063 0.000 0.822 157 A HN 0.582 nan 8.150 nan 0.000 0.444 158 A N -0.506 122.187 122.820 -0.211 0.000 1.877 158 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 158 A C 2.107 179.586 177.584 -0.175 0.000 1.186 158 A CA 1.923 53.822 52.037 -0.229 0.000 0.620 158 A CB -0.381 18.438 19.000 -0.302 0.000 0.822 158 A HN 0.366 nan 8.150 nan 0.000 0.443 159 K N -0.625 119.653 120.400 -0.204 0.000 2.057 159 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 159 K C 1.843 178.403 176.600 -0.066 0.000 1.049 159 K CA 1.854 58.035 56.287 -0.177 0.000 0.931 159 K CB -0.772 31.588 32.500 -0.234 0.000 0.714 159 K HN 0.690 nan 8.250 nan 0.000 0.440 160 H N -0.115 118.900 119.070 -0.091 0.000 2.352 160 H HA -0.075 4.481 4.556 -0.001 0.000 0.299 160 H C 2.090 177.394 175.328 -0.040 0.000 1.097 160 H CA 1.873 57.892 56.048 -0.049 0.000 1.311 160 H CB -0.557 29.190 29.762 -0.025 0.000 1.377 160 H HN 0.396 nan 8.280 nan 0.000 0.504 161 G N -0.305 108.534 108.800 0.065 0.000 2.422 161 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 161 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 161 G C 1.829 176.754 174.900 0.042 0.000 1.146 161 G CA 1.123 46.241 45.100 0.031 0.000 0.769 161 G HN 0.311 nan 8.290 nan 0.000 0.547 162 V N 0.462 120.373 119.914 -0.005 0.000 2.343 162 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 162 V C 3.009 179.136 176.094 0.056 0.000 1.051 162 V CA 1.425 63.739 62.300 0.023 0.000 1.036 162 V CB -0.320 31.474 31.823 -0.048 0.000 0.654 162 V HN 0.254 nan 8.190 nan 0.000 0.451 163 V N 0.909 120.815 119.914 -0.014 0.000 2.295 163 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 163 V C 2.620 178.712 176.094 -0.004 0.000 1.049 163 V CA 2.322 64.598 62.300 -0.040 0.000 1.024 163 V CB -1.370 30.378 31.823 -0.125 0.000 0.648 163 V HN 0.610 nan 8.190 nan 0.000 0.447 164 G N -1.209 107.605 108.800 0.024 0.000 2.402 164 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 164 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 164 G C 1.568 176.490 174.900 0.038 0.000 1.162 164 G CA 0.865 45.981 45.100 0.027 0.000 0.777 164 G HN 0.454 nan 8.290 nan 0.000 0.539 165 F N 2.250 122.177 119.950 -0.039 0.000 2.126 165 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 165 F C 2.863 178.647 175.800 -0.026 0.000 1.096 165 F CA 2.083 60.066 58.000 -0.030 0.000 1.255 165 F CB -0.477 38.510 39.000 -0.022 0.000 0.997 165 F HN 0.114 nan 8.300 nan 0.000 0.479 166 T N 0.341 114.913 114.554 0.029 0.000 2.746 166 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 166 T C 1.899 176.522 174.700 -0.128 0.000 1.039 166 T CA 1.865 63.938 62.100 -0.044 0.000 1.142 166 T CB -0.236 68.633 68.868 0.001 0.000 0.866 166 T HN 0.254 nan 8.240 nan 0.000 0.444 167 K N 0.527 120.864 120.400 -0.104 0.000 2.057 167 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 167 K C 2.320 178.832 176.600 -0.148 0.000 1.049 167 K CA 0.967 57.191 56.287 -0.104 0.000 0.931 167 K CB -0.426 32.031 32.500 -0.071 0.000 0.714 167 K HN 0.142 nan 8.250 nan 0.000 0.440 168 V N 1.323 121.112 119.914 -0.207 0.000 2.343 168 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 168 V C 2.115 178.043 176.094 -0.278 0.000 1.051 168 V CA 2.117 64.276 62.300 -0.234 0.000 1.036 168 V CB -0.717 30.934 31.823 -0.286 0.000 0.654 168 V HN 0.402 nan 8.190 nan 0.000 0.451 169 T N 0.685 114.996 114.554 -0.404 0.000 2.665 169 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 169 T C 2.096 176.683 174.700 -0.189 0.000 1.035 169 T CA 1.834 63.735 62.100 -0.332 0.000 1.151 169 T CB -0.528 68.137 68.868 -0.338 0.000 0.862 169 T HN 0.585 nan 8.240 nan 0.000 0.438 170 A N 1.250 123.974 122.820 -0.160 0.000 1.883 170 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 170 A C 2.344 179.868 177.584 -0.101 0.000 1.186 170 A CA 1.371 53.339 52.037 -0.115 0.000 0.624 170 A CB -0.896 18.046 19.000 -0.097 0.000 0.822 170 A HN 0.496 nan 8.150 nan 0.000 0.444 171 L N -0.930 120.231 121.223 -0.104 0.000 2.093 171 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 171 L C 2.476 179.298 176.870 -0.081 0.000 1.085 171 L CA 1.458 56.247 54.840 -0.084 0.000 0.755 171 L CB -0.611 41.400 42.059 -0.080 0.000 0.904 171 L HN 0.475 nan 8.230 nan 0.000 0.435 172 E N -0.520 119.622 120.200 -0.098 0.000 2.274 172 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 172 E C 1.588 178.145 176.600 -0.071 0.000 0.996 172 E CA 1.563 57.914 56.400 -0.082 0.000 0.840 172 E CB 0.084 29.728 29.700 -0.094 0.000 0.772 172 E HN 0.547 nan 8.360 nan 0.000 0.491 173 T N -2.492 112.015 114.554 -0.080 0.000 3.084 173 T HA 0.430 4.780 4.350 -0.000 0.000 0.270 173 T C 0.571 175.230 174.700 -0.069 0.000 1.008 173 T CA -0.166 61.889 62.100 -0.074 0.000 0.900 173 T CB 0.501 69.317 68.868 -0.088 0.000 1.084 173 T HN 0.066 nan 8.240 nan 0.000 0.538 174 A N 0.739 123.521 122.820 -0.064 0.000 2.546 174 A HA 0.517 4.837 4.320 -0.000 0.000 0.243 174 A C 1.769 179.326 177.584 -0.045 0.000 1.063 174 A CA 0.495 52.498 52.037 -0.056 0.000 0.757 174 A CB -1.097 17.873 19.000 -0.050 0.000 0.991 174 A HN 1.559 nan 8.150 nan 0.000 0.503 175 G N 1.398 110.172 108.800 -0.043 0.000 2.199 175 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 175 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 175 G C 0.591 175.474 174.900 -0.028 0.000 0.982 175 G CA 0.712 45.794 45.100 -0.031 0.000 0.632 175 G HN 0.857 nan 8.290 nan 0.000 0.529 176 Q N -0.128 119.649 119.800 -0.038 0.000 2.246 176 Q HA 0.423 4.763 4.340 -0.000 0.000 0.202 176 Q C 1.774 177.756 176.000 -0.029 0.000 0.883 176 Q CA 0.476 56.261 55.803 -0.030 0.000 0.952 176 Q CB 0.538 29.255 28.738 -0.034 0.000 1.078 176 Q HN 1.504 nan 8.270 nan 0.000 0.493 177 G N 1.392 110.168 108.800 -0.040 0.000 2.143 177 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 177 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 177 G C 0.017 174.815 174.900 -0.169 0.000 0.981 177 G CA -0.112 44.963 45.100 -0.042 0.000 0.665 177 G HN 0.339 nan 8.290 nan 0.000 0.528 178 I N 1.442 121.910 120.570 -0.171 0.000 2.433 178 I HA 0.602 4.771 4.170 -0.000 0.000 0.292 178 I C 0.507 176.510 176.117 -0.191 0.000 1.001 178 I CA -0.356 60.804 61.300 -0.233 0.000 1.119 178 I CB 2.261 40.165 38.000 -0.161 0.000 1.289 178 I HN 0.245 nan 8.210 nan 0.000 0.438 179 T N 2.384 116.807 114.554 -0.219 0.000 2.908 179 T HA 0.892 5.242 4.350 -0.000 0.000 0.290 179 T C -0.730 173.887 174.700 -0.139 0.000 1.034 179 T CA -0.868 61.137 62.100 -0.158 0.000 1.010 179 T CB 2.129 70.906 68.868 -0.151 0.000 1.068 179 T HN 0.715 nan 8.240 nan 0.000 0.481 180 A N 2.702 125.458 122.820 -0.106 0.000 2.375 180 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 180 A C -0.769 176.775 177.584 -0.066 0.000 1.066 180 A CA -0.886 51.101 52.037 -0.083 0.000 0.722 180 A CB 0.874 19.821 19.000 -0.089 0.000 1.206 180 A HN 0.817 nan 8.150 nan 0.000 0.435 181 N N 0.280 118.951 118.700 -0.049 0.000 2.357 181 N HA 0.734 5.474 4.740 -0.000 0.000 0.284 181 N C -0.980 174.516 175.510 -0.024 0.000 1.236 181 N CA -0.404 52.625 53.050 -0.036 0.000 0.774 181 N CB 2.483 40.952 38.487 -0.030 0.000 1.534 181 N HN 0.813 nan 8.380 nan 0.000 0.478 182 A N 1.360 124.164 122.820 -0.026 0.000 2.304 182 A HA 0.580 4.900 4.320 -0.000 0.000 0.314 182 A C -0.112 177.452 177.584 -0.035 0.000 1.187 182 A CA -0.590 51.429 52.037 -0.030 0.000 0.810 182 A CB 0.170 19.144 19.000 -0.043 0.000 1.183 182 A HN 0.610 nan 8.150 nan 0.000 0.487 183 I N 1.355 121.910 120.570 -0.026 0.000 2.496 183 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 183 I C -0.288 175.794 176.117 -0.060 0.000 1.080 183 I CA 0.027 61.311 61.300 -0.027 0.000 1.404 183 I CB 0.972 38.969 38.000 -0.005 0.000 1.403 183 I HN 0.550 nan 8.210 nan 0.000 0.539 184 C N 7.798 127.046 119.300 -0.086 0.000 2.492 184 C HA 0.364 4.824 4.460 -0.000 0.000 0.284 184 C C -2.261 172.626 174.990 -0.172 0.000 1.082 184 C CA -1.520 57.409 59.018 -0.147 0.000 1.555 184 C CB -0.164 27.465 27.740 -0.184 0.000 1.798 184 C HN 0.468 nan 8.230 nan 0.000 0.413 185 P HA 0.307 nan 4.420 nan 0.000 0.274 185 P C 0.511 177.659 177.300 -0.253 0.000 1.231 185 P CA 0.525 63.556 63.100 -0.115 0.000 0.790 185 P CB 0.805 32.490 31.700 -0.024 0.000 0.951 186 G N 0.521 109.221 108.800 -0.166 0.000 2.546 186 G HA2 0.166 4.126 3.960 -0.000 0.000 0.239 186 G HA3 0.166 4.126 3.960 -0.000 0.000 0.239 186 G C -1.024 173.938 174.900 0.104 0.000 1.476 186 G CA -0.853 44.149 45.100 -0.163 0.000 1.064 186 G HN 0.423 nan 8.290 nan 0.000 0.561 187 W N -0.544 121.006 121.300 0.417 0.000 2.264 187 W HA 0.428 5.084 4.660 -0.006 0.000 0.331 187 W C -0.241 176.538 176.519 0.434 0.000 1.364 187 W CA -0.519 57.082 57.345 0.426 0.000 1.253 187 W CB 0.691 30.412 29.460 0.435 0.000 1.215 187 W HN 0.040 nan 8.180 nan 0.000 0.561 188 V N 4.450 124.727 119.914 0.604 0.000 2.588 188 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 188 V C 0.249 176.429 176.094 0.143 0.000 1.042 188 V CA -1.430 61.077 62.300 0.346 0.000 0.877 188 V CB 1.776 33.724 31.823 0.208 0.000 0.996 188 V HN 0.503 nan 8.190 nan 0.000 0.425 189 R N 2.803 123.178 120.500 -0.209 0.000 4.496 189 R HA 0.198 4.538 4.340 -0.000 0.000 0.211 189 R C 0.588 176.769 176.300 -0.198 0.000 1.738 189 R CA -0.032 55.768 56.100 -0.499 0.000 1.528 189 R CB -0.283 29.364 30.300 -1.088 0.000 1.414 189 R HN 0.969 nan 8.270 nan 0.000 0.812 190 T N -2.352 112.172 114.554 -0.050 0.000 2.824 190 T HA 0.305 4.655 4.350 -0.000 0.000 0.277 190 T C -1.424 173.274 174.700 -0.003 0.000 0.975 190 T CA -1.608 60.489 62.100 -0.005 0.000 0.966 190 T CB 1.282 70.180 68.868 0.051 0.000 1.054 190 T HN 0.071 nan 8.240 nan 0.000 0.533 191 P HA -0.052 nan 4.420 nan 0.000 0.220 191 P C 1.843 179.169 177.300 0.043 0.000 1.148 191 P CA 0.561 63.672 63.100 0.018 0.000 0.803 191 P CB -0.086 31.628 31.700 0.024 0.000 0.782 192 L N -0.389 120.877 121.223 0.071 0.000 2.081 192 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 192 L C 2.272 179.210 176.870 0.113 0.000 1.080 192 L CA 1.663 56.561 54.840 0.097 0.000 0.754 192 L CB -0.471 41.665 42.059 0.128 0.000 0.893 192 L HN -0.190 nan 8.230 nan 0.000 0.433 193 V N -1.205 118.784 119.914 0.125 0.000 2.878 193 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 193 V C 2.293 178.395 176.094 0.014 0.000 1.075 193 V CA 1.105 63.489 62.300 0.138 0.000 1.096 193 V CB 0.257 32.214 31.823 0.223 0.000 0.724 193 V HN 0.412 nan 8.190 nan 0.000 0.467 194 E N 1.107 121.301 120.200 -0.009 0.000 2.077 194 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 194 E C 2.133 178.717 176.600 -0.026 0.000 0.989 194 E CA 1.513 57.890 56.400 -0.039 0.000 0.800 194 E CB -0.173 29.504 29.700 -0.039 0.000 0.746 194 E HN 0.514 nan 8.360 nan 0.000 0.452 195 K N -0.087 120.310 120.400 -0.004 0.000 2.063 195 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 195 K C 2.379 178.972 176.600 -0.013 0.000 1.048 195 K CA 1.750 58.035 56.287 -0.004 0.000 0.928 195 K CB -0.156 32.350 32.500 0.009 0.000 0.713 195 K HN 0.256 nan 8.250 nan 0.000 0.442 196 Q N 0.470 120.266 119.800 -0.006 0.000 2.079 196 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 196 Q C 2.226 178.188 176.000 -0.063 0.000 0.974 196 Q CA 1.202 56.994 55.803 -0.018 0.000 0.840 196 Q CB -0.140 28.613 28.738 0.024 0.000 0.898 196 Q HN 0.352 nan 8.270 nan 0.000 0.430 197 I N 0.564 121.082 120.570 -0.087 0.000 2.208 197 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 197 I C 2.261 178.343 176.117 -0.058 0.000 1.097 197 I CA 1.028 62.273 61.300 -0.092 0.000 1.363 197 I CB -0.300 37.651 38.000 -0.083 0.000 1.051 197 I HN 0.094 nan 8.210 nan 0.000 0.413 198 S N 0.844 116.518 115.700 -0.043 0.000 2.368 198 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 198 S C 2.287 176.870 174.600 -0.029 0.000 1.030 198 S CA 1.262 59.442 58.200 -0.032 0.000 0.999 198 S CB -0.384 62.801 63.200 -0.025 0.000 0.844 198 S HN 0.546 nan 8.310 nan 0.000 0.459 199 A N 1.319 124.121 122.820 -0.029 0.000 1.902 199 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 199 A C 2.112 179.681 177.584 -0.026 0.000 1.181 199 A CA 1.286 53.307 52.037 -0.027 0.000 0.623 199 A CB -0.648 18.335 19.000 -0.027 0.000 0.818 199 A HN 0.403 nan 8.150 nan 0.000 0.443 200 L N -0.345 120.858 121.223 -0.034 0.000 2.056 200 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 200 L C 2.705 179.555 176.870 -0.032 0.000 1.078 200 L CA 1.935 56.754 54.840 -0.035 0.000 0.749 200 L CB -0.933 41.095 42.059 -0.052 0.000 0.901 200 L HN 0.353 nan 8.230 nan 0.000 0.433 201 A N -0.368 122.431 122.820 -0.035 0.000 1.892 201 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 201 A C 2.332 179.903 177.584 -0.022 0.000 1.188 201 A CA 2.631 54.651 52.037 -0.028 0.000 0.631 201 A CB -1.209 17.775 19.000 -0.028 0.000 0.822 201 A HN 0.539 nan 8.150 nan 0.000 0.447 202 E N -0.845 119.342 120.200 -0.020 0.000 2.107 202 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 202 E C 2.247 178.838 176.600 -0.014 0.000 0.982 202 E CA 2.381 58.771 56.400 -0.016 0.000 0.809 202 E CB -1.217 28.474 29.700 -0.015 0.000 0.756 202 E HN 0.898 nan 8.360 nan 0.000 0.459 203 K N 1.663 122.054 120.400 -0.015 0.000 1.987 203 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 203 K C 1.935 178.528 176.600 -0.012 0.000 1.051 203 K CA 1.826 58.106 56.287 -0.012 0.000 0.942 203 K CB -1.128 31.365 32.500 -0.012 0.000 0.722 203 K HN 0.469 nan 8.250 nan 0.000 0.444 204 N N -0.103 118.588 118.700 -0.014 0.000 2.521 204 N HA 0.123 4.863 4.740 -0.000 0.000 0.188 204 N C 1.017 176.520 175.510 -0.013 0.000 1.146 204 N CA 0.798 53.840 53.050 -0.013 0.000 0.893 204 N CB 0.033 38.510 38.487 -0.017 0.000 0.975 204 N HN 0.750 nan 8.380 nan 0.000 0.451 205 G N 0.596 109.388 108.800 -0.013 0.000 2.366 205 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.299 205 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.299 205 G C 0.163 175.056 174.900 -0.012 0.000 1.020 205 G CA 0.870 45.963 45.100 -0.012 0.000 1.026 205 G HN 0.381 nan 8.290 nan 0.000 0.512 206 V N -3.185 116.720 119.914 -0.015 0.000 3.166 206 V HA 0.871 4.991 4.120 -0.000 0.000 0.317 206 V C 0.761 176.845 176.094 -0.016 0.000 1.136 206 V CA -0.718 61.573 62.300 -0.015 0.000 1.035 206 V CB 1.828 33.640 31.823 -0.018 0.000 1.110 206 V HN 0.397 nan 8.190 nan 0.000 0.450 207 D N 0.477 120.868 120.400 -0.015 0.000 2.356 207 D HA 0.025 4.665 4.640 -0.000 0.000 0.258 207 D C 0.580 176.869 176.300 -0.017 0.000 1.279 207 D CA -0.109 53.883 54.000 -0.014 0.000 1.016 207 D CB 1.120 41.913 40.800 -0.011 0.000 1.107 207 D HN 0.620 nan 8.370 nan 0.000 0.544 208 Q N -0.902 118.889 119.800 -0.015 0.000 2.302 208 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 208 Q C 1.629 177.622 176.000 -0.012 0.000 0.936 208 Q CA 1.118 56.911 55.803 -0.018 0.000 0.886 208 Q CB 0.091 28.818 28.738 -0.018 0.000 0.986 208 Q HN 0.497 nan 8.270 nan 0.000 0.487 209 E N -1.438 118.759 120.200 -0.006 0.000 2.318 209 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 209 E C 1.432 178.029 176.600 -0.006 0.000 0.998 209 E CA 1.076 57.479 56.400 0.005 0.000 0.859 209 E CB 0.061 29.766 29.700 0.009 0.000 0.812 209 E HN 0.324 nan 8.360 nan 0.000 0.492 210 T N 0.120 114.665 114.554 -0.015 0.000 2.652 210 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 210 T C 1.872 176.550 174.700 -0.036 0.000 1.039 210 T CA 1.605 63.691 62.100 -0.024 0.000 1.153 210 T CB -0.521 68.334 68.868 -0.022 0.000 0.863 210 T HN 0.314 nan 8.240 nan 0.000 0.428 211 A N 1.369 124.167 122.820 -0.037 0.000 1.940 211 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 211 A C 2.597 180.136 177.584 -0.075 0.000 1.176 211 A CA 1.983 53.986 52.037 -0.056 0.000 0.631 211 A CB -1.052 17.916 19.000 -0.052 0.000 0.814 211 A HN 0.532 nan 8.150 nan 0.000 0.446 212 A N -0.091 122.707 122.820 -0.036 0.000 1.855 212 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 212 A C 2.228 179.757 177.584 -0.090 0.000 1.191 212 A CA 1.462 53.503 52.037 0.007 0.000 0.613 212 A CB -0.450 18.628 19.000 0.130 0.000 0.829 212 A HN 0.543 nan 8.150 nan 0.000 0.442 213 R N -0.534 119.922 120.500 -0.073 0.000 2.081 213 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 213 R C 2.292 178.517 176.300 -0.126 0.000 1.131 213 R CA 1.558 57.594 56.100 -0.106 0.000 0.960 213 R CB -0.276 29.986 30.300 -0.062 0.000 0.856 213 R HN 0.781 nan 8.270 nan 0.000 0.436 214 E N 0.975 121.112 120.200 -0.105 0.000 2.072 214 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 214 E C 2.011 178.531 176.600 -0.133 0.000 0.982 214 E CA 0.544 56.885 56.400 -0.099 0.000 0.803 214 E CB 0.014 29.672 29.700 -0.071 0.000 0.755 214 E HN 0.201 nan 8.360 nan 0.000 0.453 215 L N 0.881 121.992 121.223 -0.187 0.000 2.021 215 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 215 L C 2.258 178.928 176.870 -0.333 0.000 1.074 215 L CA 1.561 56.218 54.840 -0.306 0.000 0.760 215 L CB -0.246 41.520 42.059 -0.488 0.000 0.889 215 L HN 0.234 nan 8.230 nan 0.000 0.433 216 L N -1.329 119.678 121.223 -0.361 0.000 2.056 216 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 216 L C 2.765 179.551 176.870 -0.141 0.000 1.078 216 L CA 1.439 56.108 54.840 -0.284 0.000 0.749 216 L CB -0.601 41.209 42.059 -0.416 0.000 0.901 216 L HN 0.354 nan 8.230 nan 0.000 0.433 217 S N -0.342 115.275 115.700 -0.138 0.000 2.370 217 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 217 S C 1.953 176.491 174.600 -0.102 0.000 1.033 217 S CA 1.800 59.938 58.200 -0.103 0.000 1.011 217 S CB -0.205 62.944 63.200 -0.085 0.000 0.852 217 S HN 0.450 nan 8.310 nan 0.000 0.457 218 E N -0.404 119.738 120.200 -0.097 0.000 2.130 218 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 218 E C 1.341 177.816 176.600 -0.207 0.000 0.998 218 E CA 1.129 57.467 56.400 -0.104 0.000 0.806 218 E CB 0.092 29.759 29.700 -0.056 0.000 0.738 218 E HN 0.305 nan 8.360 nan 0.000 0.459 219 K N -0.734 119.494 120.400 -0.287 0.000 2.474 219 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 219 K C 0.219 176.488 176.600 -0.552 0.000 1.248 219 K CA 0.085 55.934 56.287 -0.729 0.000 0.946 219 K CB 0.952 32.583 32.500 -1.449 0.000 1.102 219 K HN 0.019 nan 8.250 nan 0.000 0.541 220 Q N 1.401 121.082 119.800 -0.199 0.000 2.558 220 Q HA 0.222 4.562 4.340 -0.000 0.000 0.252 220 Q C -2.314 173.673 176.000 -0.023 0.000 1.015 220 Q CA -1.853 53.942 55.803 -0.014 0.000 0.720 220 Q CB 1.728 30.553 28.738 0.145 0.000 1.215 220 Q HN -0.191 nan 8.270 nan 0.000 0.500 221 P HA -0.243 nan 4.420 nan 0.000 0.216 221 P C 1.158 178.450 177.300 -0.014 0.000 1.150 221 P CA 1.728 64.818 63.100 -0.018 0.000 0.843 221 P CB 0.201 31.901 31.700 -0.001 0.000 0.787 222 S N -0.260 115.441 115.700 0.003 0.000 2.420 222 S HA -0.182 4.288 4.470 -0.000 0.000 0.237 222 S C 1.356 175.940 174.600 -0.026 0.000 1.023 222 S CA 1.128 59.328 58.200 -0.001 0.000 0.991 222 S CB -1.534 61.678 63.200 0.019 0.000 0.792 222 S HN 0.143 nan 8.310 nan 0.000 0.488 223 L N -0.698 120.493 121.223 -0.055 0.000 4.367 223 L HA -0.240 4.100 4.340 -0.000 0.000 0.424 223 L C -0.264 176.529 176.870 -0.129 0.000 1.152 223 L CA 0.764 55.541 54.840 -0.104 0.000 0.974 223 L CB -2.229 39.784 42.059 -0.077 0.000 2.012 223 L HN 0.566 nan 8.230 nan 0.000 0.922 224 Q N -0.793 118.951 119.800 -0.093 0.000 2.365 224 Q HA 0.614 4.954 4.340 -0.000 0.000 0.269 224 Q C -0.460 175.511 176.000 -0.048 0.000 1.061 224 Q CA -0.840 54.933 55.803 -0.050 0.000 0.816 224 Q CB 1.753 30.508 28.738 0.029 0.000 1.325 224 Q HN 0.019 nan 8.270 nan 0.000 0.446 225 F N 0.545 120.551 119.950 0.095 0.000 2.496 225 F HA 0.107 4.635 4.527 0.002 0.000 0.344 225 F C 0.558 176.431 175.800 0.121 0.000 1.155 225 F CA -0.432 57.650 58.000 0.135 0.000 1.302 225 F CB 0.527 39.593 39.000 0.111 0.000 1.159 225 F HN 0.205 nan 8.300 nan 0.000 0.595 226 V N 1.195 121.326 119.914 0.361 0.000 2.834 226 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 226 V C 0.254 176.472 176.094 0.208 0.000 1.066 226 V CA -0.463 61.974 62.300 0.229 0.000 1.052 226 V CB 1.516 33.452 31.823 0.188 0.000 1.021 226 V HN 0.893 nan 8.190 nan 0.000 0.480 227 T N 0.924 115.559 114.554 0.135 0.000 2.912 227 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 227 T C -2.182 172.563 174.700 0.076 0.000 1.030 227 T CA -2.112 60.048 62.100 0.099 0.000 1.020 227 T CB 2.046 70.962 68.868 0.079 0.000 1.056 227 T HN 0.360 nan 8.240 nan 0.000 0.480 228 P HA -0.060 nan 4.420 nan 0.000 0.218 228 P C 1.078 178.404 177.300 0.043 0.000 1.148 228 P CA 0.989 64.118 63.100 0.049 0.000 0.822 228 P CB 0.110 31.834 31.700 0.040 0.000 0.784 229 E N -0.411 119.815 120.200 0.042 0.000 2.077 229 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 229 E C 2.133 178.757 176.600 0.039 0.000 0.989 229 E CA 1.252 57.675 56.400 0.038 0.000 0.800 229 E CB -0.839 28.883 29.700 0.038 0.000 0.746 229 E HN 0.379 nan 8.360 nan 0.000 0.452 230 Q N 0.028 119.855 119.800 0.045 0.000 2.050 230 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 230 Q C 2.258 178.283 176.000 0.042 0.000 0.980 230 Q CA 1.176 57.005 55.803 0.042 0.000 0.840 230 Q CB -0.199 28.568 28.738 0.049 0.000 0.898 230 Q HN 0.288 nan 8.270 nan 0.000 0.424 231 L N -0.291 120.960 121.223 0.046 0.000 2.093 231 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 231 L C 2.396 179.291 176.870 0.042 0.000 1.085 231 L CA 0.985 55.850 54.840 0.043 0.000 0.755 231 L CB -0.801 41.284 42.059 0.043 0.000 0.904 231 L HN 0.348 nan 8.230 nan 0.000 0.435 232 G N -0.023 108.800 108.800 0.038 0.000 2.440 232 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 232 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 232 G C 1.605 176.530 174.900 0.041 0.000 1.154 232 G CA 0.773 45.892 45.100 0.032 0.000 0.767 232 G HN 0.478 nan 8.290 nan 0.000 0.552 233 G N 0.127 108.954 108.800 0.045 0.000 2.422 233 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 233 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 233 G C 1.848 176.803 174.900 0.092 0.000 1.146 233 G CA 1.763 46.897 45.100 0.058 0.000 0.769 233 G HN 0.397 nan 8.290 nan 0.000 0.547 234 T N 1.636 116.240 114.554 0.082 0.000 2.777 234 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 234 T C 2.833 177.621 174.700 0.147 0.000 1.040 234 T CA 1.398 63.570 62.100 0.120 0.000 1.141 234 T CB -0.366 68.546 68.868 0.074 0.000 0.868 234 T HN 0.366 nan 8.240 nan 0.000 0.444 235 A N 1.102 123.974 122.820 0.087 0.000 1.908 235 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 235 A C 2.591 180.210 177.584 0.058 0.000 1.181 235 A CA 1.410 53.483 52.037 0.060 0.000 0.627 235 A CB -1.112 17.909 19.000 0.036 0.000 0.818 235 A HN 0.346 nan 8.150 nan 0.000 0.445 236 V N -1.098 118.859 119.914 0.072 0.000 2.295 236 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 236 V C 2.261 178.408 176.094 0.088 0.000 1.049 236 V CA 2.213 64.552 62.300 0.066 0.000 1.024 236 V CB -0.966 30.894 31.823 0.062 0.000 0.648 236 V HN 0.648 nan 8.190 nan 0.000 0.447 237 F N 0.570 120.527 119.950 0.011 0.000 2.065 237 F HA -0.233 4.294 4.527 0.000 0.000 0.298 237 F C 2.083 177.891 175.800 0.014 0.000 1.112 237 F CA 1.858 59.865 58.000 0.012 0.000 1.212 237 F CB -0.461 38.543 39.000 0.007 0.000 0.975 237 F HN 0.032 nan 8.300 nan 0.000 0.476 238 L N -0.065 121.065 121.223 -0.156 0.000 2.127 238 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 238 L C 2.638 179.381 176.870 -0.211 0.000 1.089 238 L CA 1.121 55.811 54.840 -0.250 0.000 0.757 238 L CB -1.081 40.944 42.059 -0.055 0.000 0.899 238 L HN 0.302 nan 8.230 nan 0.000 0.434 239 A N -0.485 122.272 122.820 -0.104 0.000 2.168 239 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 239 A C 1.517 179.102 177.584 0.002 0.000 1.152 239 A CA 0.763 52.787 52.037 -0.021 0.000 0.716 239 A CB -0.401 18.620 19.000 0.034 0.000 0.794 239 A HN 0.474 nan 8.150 nan 0.000 0.465 240 S N -0.479 115.155 115.700 -0.110 0.000 2.624 240 S HA 0.190 4.660 4.470 -0.000 0.000 0.263 240 S C 0.332 174.882 174.600 -0.083 0.000 1.287 240 S CA 0.037 58.187 58.200 -0.084 0.000 0.990 240 S CB 0.630 63.763 63.200 -0.111 0.000 0.950 240 S HN 0.247 nan 8.310 nan 0.000 0.561 241 D N 0.909 121.291 120.400 -0.029 0.000 2.224 241 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 241 D C 2.147 178.418 176.300 -0.048 0.000 0.965 241 D CA 1.335 55.329 54.000 -0.009 0.000 0.852 241 D CB -0.791 40.015 40.800 0.011 0.000 0.947 241 D HN 0.684 nan 8.370 nan 0.000 0.494 242 A N 0.909 123.688 122.820 -0.067 0.000 1.986 242 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 242 A C 2.034 179.533 177.584 -0.141 0.000 1.171 242 A CA 1.810 53.823 52.037 -0.040 0.000 0.640 242 A CB -0.425 18.622 19.000 0.078 0.000 0.811 242 A HN 0.212 nan 8.150 nan 0.000 0.451 243 A N -0.869 121.736 122.820 -0.359 0.000 2.411 243 A HA 0.591 4.911 4.320 -0.000 0.000 0.251 243 A C 1.815 179.287 177.584 -0.186 0.000 1.317 243 A CA 0.870 52.677 52.037 -0.382 0.000 0.904 243 A CB -0.732 17.841 19.000 -0.712 0.000 0.993 243 A HN 0.857 nan 8.150 nan 0.000 0.504 244 A N -0.738 122.016 122.820 -0.109 0.000 2.019 244 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 244 A C 1.744 179.291 177.584 -0.063 0.000 1.164 244 A CA 1.201 53.197 52.037 -0.069 0.000 0.644 244 A CB -0.080 18.906 19.000 -0.024 0.000 0.805 244 A HN 0.419 nan 8.150 nan 0.000 0.449 245 Q N -0.671 119.100 119.800 -0.049 0.000 2.172 245 Q HA 0.345 4.685 4.340 -0.000 0.000 0.217 245 Q C -0.473 175.509 176.000 -0.031 0.000 0.832 245 Q CA 0.068 55.851 55.803 -0.035 0.000 1.010 245 Q CB 0.417 29.145 28.738 -0.017 0.000 1.133 245 Q HN 0.650 nan 8.270 nan 0.000 0.489 246 I N 1.254 121.797 120.570 -0.045 0.000 2.291 246 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 246 I C 0.043 176.128 176.117 -0.053 0.000 1.064 246 I CA 0.082 61.364 61.300 -0.031 0.000 1.269 246 I CB 0.948 38.937 38.000 -0.019 0.000 1.418 246 I HN -0.204 nan 8.210 nan 0.000 0.485 247 T N 3.611 118.137 114.554 -0.046 0.000 2.956 247 T HA 0.524 4.874 4.350 -0.000 0.000 0.312 247 T C 0.342 175.010 174.700 -0.053 0.000 1.151 247 T CA 0.266 62.330 62.100 -0.060 0.000 1.024 247 T CB 1.487 70.311 68.868 -0.073 0.000 1.140 247 T HN 0.897 nan 8.240 nan 0.000 0.473 248 G N 2.383 111.147 108.800 -0.061 0.000 2.221 248 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.265 248 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.265 248 G C 0.185 175.056 174.900 -0.048 0.000 1.041 248 G CA 0.734 45.797 45.100 -0.061 0.000 0.807 248 G HN 0.987 nan 8.290 nan 0.000 0.502 249 T N -0.795 113.734 114.554 -0.040 0.000 2.888 249 T HA 0.812 5.162 4.350 -0.000 0.000 0.288 249 T C 0.319 174.998 174.700 -0.034 0.000 1.063 249 T CA 0.567 62.647 62.100 -0.033 0.000 1.010 249 T CB 1.570 70.427 68.868 -0.019 0.000 1.214 249 T HN 0.954 nan 8.240 nan 0.000 0.533 250 T N -0.334 114.198 114.554 -0.037 0.000 2.855 250 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 250 T C -0.880 173.801 174.700 -0.031 0.000 1.007 250 T CA -0.669 61.403 62.100 -0.047 0.000 1.009 250 T CB 1.282 70.104 68.868 -0.076 0.000 0.983 250 T HN 0.317 nan 8.240 nan 0.000 0.455 251 V N 2.854 122.753 119.914 -0.026 0.000 2.326 251 V HA 0.394 4.514 4.120 -0.000 0.000 0.281 251 V C 0.187 176.258 176.094 -0.039 0.000 1.015 251 V CA -0.784 61.508 62.300 -0.013 0.000 0.823 251 V CB 1.150 32.989 31.823 0.027 0.000 1.009 251 V HN 1.079 nan 8.190 nan 0.000 0.436 252 S N 3.919 119.588 115.700 -0.052 0.000 2.499 252 S HA 0.443 4.913 4.470 -0.000 0.000 0.275 252 S C 0.047 174.618 174.600 -0.049 0.000 1.257 252 S CA -0.387 57.767 58.200 -0.077 0.000 1.050 252 S CB 1.260 64.406 63.200 -0.089 0.000 0.937 252 S HN 0.496 nan 8.310 nan 0.000 0.490 253 V N 4.200 124.084 119.914 -0.050 0.000 2.266 253 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 253 V C -0.270 175.822 176.094 -0.003 0.000 1.036 253 V CA -0.598 61.694 62.300 -0.013 0.000 0.828 253 V CB 0.575 32.400 31.823 0.002 0.000 1.081 253 V HN 0.989 nan 8.190 nan 0.000 0.449 254 D N 1.501 121.911 120.400 0.018 0.000 2.563 254 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 254 D C 1.262 177.653 176.300 0.151 0.000 1.400 254 D CA 0.313 54.351 54.000 0.064 0.000 0.800 254 D CB 0.293 41.067 40.800 -0.043 0.000 1.145 254 D HN 0.624 nan 8.370 nan 0.000 0.501 255 G N 0.390 109.251 108.800 0.101 0.000 2.283 255 G HA2 0.006 3.966 3.960 -0.000 0.000 0.280 255 G HA3 0.006 3.966 3.960 -0.000 0.000 0.280 255 G C 1.257 176.212 174.900 0.092 0.000 1.029 255 G CA 0.841 45.996 45.100 0.091 0.000 0.840 255 G HN 1.504 nan 8.290 nan 0.000 0.505 256 G N -2.278 106.580 108.800 0.097 0.000 2.176 256 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.232 256 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.232 256 G C 1.246 176.237 174.900 0.152 0.000 0.986 256 G CA 0.932 46.087 45.100 0.091 0.000 0.643 256 G HN 1.251 nan 8.290 nan 0.000 0.522 257 W N 2.455 123.730 121.300 -0.041 0.000 2.317 257 W HA -0.188 4.479 4.660 0.011 0.000 0.318 257 W C 2.297 178.783 176.519 -0.055 0.000 1.227 257 W CA 3.496 60.805 57.345 -0.060 0.000 1.269 257 W CB -1.102 28.288 29.460 -0.116 0.000 1.155 257 W HN 0.628 nan 8.180 nan 0.000 0.484 258 T N -1.424 113.277 114.554 0.244 0.000 3.113 258 T HA 0.270 4.620 4.350 -0.000 0.000 0.256 258 T C 1.884 176.634 174.700 0.084 0.000 1.131 258 T CA 0.878 63.051 62.100 0.123 0.000 1.074 258 T CB -0.451 68.411 68.868 -0.011 0.000 0.944 258 T HN 0.098 nan 8.240 nan 0.000 0.516 259 A N 2.232 125.100 122.820 0.080 0.000 2.066 259 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 259 A C 1.580 179.193 177.584 0.049 0.000 1.157 259 A CA 0.349 52.416 52.037 0.050 0.000 0.670 259 A CB -0.365 18.660 19.000 0.041 0.000 0.804 259 A HN 0.793 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.538 120.500 0.064 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 260 R CA 0.000 56.129 56.100 0.048 0.000 0.921 260 R CB 0.000 30.318 30.300 0.029 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535