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 2zpu_1_A DATA FIRST_RESID 5 DATA SEQUENCE LVLPTYDDVA SASERIKKFA NKTPVLTSST VNKEFVAEVF FKCENFQKMG DATA SEQUENCE AFKFRGALNA LSQLNEAQRK AGVLTFSSGN HAQAIALSAK ILGIPAKIIM DATA SEQUENCE PLDAPEAKVA ATKGYGGQVI MYDRYKDDRE KMAKEISERE GLTIIPPYDH DATA SEQUENCE PHVLAGQGTA AKELFEEVGP LDALFVCLGG GGLLSGSALA ARHFAPNCEV DATA SEQUENCE YGVEPEAGND GQQSFRKGSI VHIDTPKTIA DGAQTQHLGN YTFSIIKEKV DATA SEQUENCE DDILTVSDEE LIDCLKFYAA RMKIVVEPTG CLSFAAARAM KEKLKNKRIG DATA SEQUENCE IIISGGNVDI ERYAHFLSQ 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.846 176.870 -0.039 0.000 1.165 5 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 5 L CB 0.000 41.794 42.059 -0.441 0.000 0.961 6 V N 4.086 124.034 119.914 0.057 0.000 2.356 6 V HA 0.323 4.479 4.120 0.060 0.000 0.258 6 V C 0.396 176.588 176.094 0.164 0.000 1.065 6 V CA -0.351 62.000 62.300 0.086 0.000 0.935 6 V CB 0.512 32.378 31.823 0.071 0.000 1.061 6 V HN 0.480 nan 8.190 nan 0.000 0.484 7 L N 8.232 129.530 121.223 0.125 0.000 2.416 7 L HA 0.352 4.728 4.340 0.060 0.000 0.272 7 L C -1.491 175.439 176.870 0.100 0.000 1.161 7 L CA -1.393 53.542 54.840 0.157 0.000 0.845 7 L CB 0.659 42.782 42.059 0.106 0.000 1.119 7 L HN 0.421 nan 8.230 nan 0.000 0.464 8 P HA 0.200 nan 4.420 nan 0.000 0.274 8 P C -0.542 176.790 177.300 0.053 0.000 1.246 8 P CA -0.294 62.833 63.100 0.046 0.000 0.795 8 P CB 1.181 32.896 31.700 0.024 0.000 1.006 9 T N -2.503 112.073 114.554 0.037 0.000 2.773 9 T HA 0.190 4.576 4.350 0.060 0.000 0.278 9 T C 0.836 175.565 174.700 0.049 0.000 1.011 9 T CA -0.451 61.682 62.100 0.055 0.000 1.014 9 T CB 0.226 69.123 68.868 0.048 0.000 1.293 9 T HN 0.316 nan 8.240 nan 0.000 0.554 10 Y N 0.838 121.121 120.300 -0.029 0.000 2.315 10 Y HA -0.087 4.498 4.550 0.060 0.000 0.288 10 Y C 1.909 177.749 175.900 -0.100 0.000 1.154 10 Y CA 1.854 59.910 58.100 -0.073 0.000 1.229 10 Y CB -0.750 37.613 38.460 -0.160 0.000 0.980 10 Y HN 0.638 nan 8.280 nan 0.000 0.540 11 D N 0.223 120.505 120.400 -0.197 0.000 2.149 11 D HA -0.207 4.469 4.640 0.060 0.000 0.198 11 D C 1.542 177.692 176.300 -0.250 0.000 0.990 11 D CA 1.702 55.561 54.000 -0.234 0.000 0.839 11 D CB -0.212 40.534 40.800 -0.089 0.000 0.948 11 D HN 0.547 nan 8.370 nan 0.000 0.460 12 D N 0.198 120.495 120.400 -0.170 0.000 2.224 12 D HA -0.068 4.608 4.640 0.060 0.000 0.205 12 D C 2.249 178.452 176.300 -0.161 0.000 0.965 12 D CA 0.315 54.242 54.000 -0.121 0.000 0.852 12 D CB 0.338 41.115 40.800 -0.038 0.000 0.947 12 D HN 0.115 nan 8.370 nan 0.000 0.494 13 V N 1.723 121.487 119.914 -0.249 0.000 2.379 13 V HA -0.169 3.987 4.120 0.060 0.000 0.245 13 V C 2.636 178.545 176.094 -0.308 0.000 1.044 13 V CA 1.586 63.750 62.300 -0.226 0.000 1.036 13 V CB -0.629 31.082 31.823 -0.185 0.000 0.664 13 V HN 0.137 nan 8.190 nan 0.000 0.453 14 A N 1.000 123.478 122.820 -0.571 0.000 1.902 14 A HA -0.221 4.135 4.320 0.060 0.000 0.217 14 A C 2.557 180.022 177.584 -0.198 0.000 1.181 14 A CA 2.405 54.197 52.037 -0.409 0.000 0.623 14 A CB -0.789 17.912 19.000 -0.500 0.000 0.818 14 A HN 0.679 nan 8.150 nan 0.000 0.443 15 S N 0.101 115.690 115.700 -0.185 0.000 2.383 15 S HA 0.079 4.585 4.470 0.060 0.000 0.227 15 S C 2.088 176.628 174.600 -0.100 0.000 1.026 15 S CA 1.227 59.355 58.200 -0.120 0.000 0.981 15 S CB -0.674 62.457 63.200 -0.114 0.000 0.818 15 S HN 0.905 nan 8.310 nan 0.000 0.472 16 A N 1.788 124.545 122.820 -0.105 0.000 1.940 16 A HA -0.018 4.338 4.320 0.060 0.000 0.219 16 A C 2.448 180.004 177.584 -0.047 0.000 1.176 16 A CA 1.850 53.841 52.037 -0.076 0.000 0.631 16 A CB -1.297 17.670 19.000 -0.054 0.000 0.814 16 A HN 0.539 nan 8.150 nan 0.000 0.446 17 S N -0.427 115.249 115.700 -0.040 0.000 2.383 17 S HA -0.145 4.361 4.470 0.060 0.000 0.229 17 S C 1.950 176.544 174.600 -0.009 0.000 1.030 17 S CA 1.395 59.592 58.200 -0.005 0.000 1.002 17 S CB -0.260 62.947 63.200 0.011 0.000 0.829 17 S HN 0.588 nan 8.310 nan 0.000 0.467 18 E N 1.163 121.347 120.200 -0.027 0.000 2.072 18 E HA -0.039 4.347 4.350 0.060 0.000 0.191 18 E C 2.196 178.782 176.600 -0.023 0.000 0.985 18 E CA 0.783 57.169 56.400 -0.025 0.000 0.801 18 E CB -0.212 29.468 29.700 -0.034 0.000 0.750 18 E HN 0.477 nan 8.360 nan 0.000 0.452 19 R N 0.600 121.079 120.500 -0.034 0.000 2.148 19 R HA -0.003 4.373 4.340 0.060 0.000 0.227 19 R C 2.470 178.770 176.300 0.000 0.000 1.103 19 R CA 1.168 57.251 56.100 -0.029 0.000 0.983 19 R CB -0.302 29.960 30.300 -0.064 0.000 0.874 19 R HN 0.304 nan 8.270 nan 0.000 0.451 20 I N -0.894 119.675 120.570 -0.002 0.000 3.783 20 I HA 0.020 4.226 4.170 0.060 0.000 0.310 20 I C 1.831 177.992 176.117 0.073 0.000 1.274 20 I CA 0.133 61.451 61.300 0.030 0.000 1.294 20 I CB -0.037 37.955 38.000 -0.014 0.000 1.051 20 I HN -0.068 nan 8.210 nan 0.000 0.435 21 K N 2.358 122.775 120.400 0.028 0.000 2.173 21 K HA -0.255 4.101 4.320 0.060 0.000 0.207 21 K C 1.952 178.523 176.600 -0.048 0.000 1.046 21 K CA 1.862 58.152 56.287 0.006 0.000 0.929 21 K CB -0.472 32.020 32.500 -0.012 0.000 0.720 21 K HN 0.403 nan 8.250 nan 0.000 0.453 22 K N -0.120 120.208 120.400 -0.120 0.000 2.097 22 K HA -0.079 4.277 4.320 0.060 0.000 0.205 22 K C 1.005 177.234 176.600 -0.620 0.000 1.050 22 K CA 1.454 57.485 56.287 -0.426 0.000 0.938 22 K CB 0.047 32.182 32.500 -0.609 0.000 0.718 22 K HN 0.273 nan 8.250 nan 0.000 0.442 23 F N -0.686 119.324 119.950 0.100 0.000 2.778 23 F HA 0.364 4.927 4.527 0.061 0.000 0.314 23 F C 0.663 176.630 175.800 0.278 0.000 1.073 23 F CA -0.563 57.545 58.000 0.180 0.000 1.218 23 F CB 0.156 39.319 39.000 0.271 0.000 1.037 23 F HN -0.137 nan 8.300 nan 0.000 0.594 24 A N 0.925 124.025 122.820 0.466 0.000 2.351 24 A HA 0.306 4.661 4.320 0.060 0.000 0.257 24 A C -0.117 177.593 177.584 0.211 0.000 1.087 24 A CA -0.302 51.991 52.037 0.427 0.000 0.798 24 A CB -0.142 19.065 19.000 0.345 0.000 1.033 24 A HN 0.401 nan 8.150 nan 0.000 0.488 25 N N 0.916 119.720 118.700 0.173 0.000 2.455 25 N HA 0.196 4.972 4.740 0.060 0.000 0.280 25 N C -0.694 174.882 175.510 0.110 0.000 1.055 25 N CA -0.551 52.564 53.050 0.109 0.000 0.961 25 N CB 0.737 39.279 38.487 0.092 0.000 1.121 25 N HN 0.341 nan 8.380 nan 0.000 0.476 26 K N 2.633 123.082 120.400 0.081 0.000 2.150 26 K HA 0.072 4.428 4.320 0.060 0.000 0.261 26 K C 0.058 176.706 176.600 0.080 0.000 1.127 26 K CA -0.204 56.126 56.287 0.073 0.000 0.989 26 K CB -0.392 32.138 32.500 0.051 0.000 1.475 26 K HN 0.623 nan 8.250 nan 0.000 0.391 27 T N 1.160 115.776 114.554 0.104 0.000 2.937 27 T HA 0.135 4.521 4.350 0.060 0.000 0.316 27 T C -1.755 173.020 174.700 0.125 0.000 1.079 27 T CA -1.126 61.057 62.100 0.139 0.000 1.131 27 T CB 0.273 69.230 68.868 0.149 0.000 1.000 27 T HN 0.251 nan 8.240 nan 0.000 0.549 28 P HA 0.334 nan 4.420 nan 0.000 0.274 28 P C -0.881 176.500 177.300 0.137 0.000 1.246 28 P CA -0.624 62.561 63.100 0.142 0.000 0.795 28 P CB 0.696 32.492 31.700 0.160 0.000 1.006 29 V N 2.350 122.337 119.914 0.121 0.000 2.417 29 V HA 0.324 4.480 4.120 0.060 0.000 0.291 29 V C 0.537 176.736 176.094 0.175 0.000 1.024 29 V CA -0.548 61.839 62.300 0.144 0.000 0.861 29 V CB 1.129 33.029 31.823 0.128 0.000 0.985 29 V HN 0.380 nan 8.190 nan 0.000 0.436 30 L N 4.271 125.612 121.223 0.195 0.000 2.334 30 L HA 0.838 5.214 4.340 0.060 0.000 0.270 30 L C 0.308 177.301 176.870 0.204 0.000 1.018 30 L CA -0.398 54.531 54.840 0.148 0.000 0.811 30 L CB 2.443 44.534 42.059 0.054 0.000 1.271 30 L HN 0.793 nan 8.230 nan 0.000 0.443 31 T N -2.130 112.480 114.554 0.094 0.000 2.906 31 T HA 0.554 4.940 4.350 0.060 0.000 0.295 31 T C -0.751 173.935 174.700 -0.023 0.000 1.075 31 T CA -0.775 61.354 62.100 0.048 0.000 1.005 31 T CB 1.936 70.777 68.868 -0.045 0.000 1.136 31 T HN 0.460 nan 8.240 nan 0.000 0.498 32 S N 0.282 115.966 115.700 -0.026 0.000 2.647 32 S HA 0.469 4.975 4.470 0.060 0.000 0.300 32 S C 0.999 175.590 174.600 -0.015 0.000 1.129 32 S CA -0.630 57.544 58.200 -0.044 0.000 1.029 32 S CB 1.394 64.553 63.200 -0.067 0.000 1.007 32 S HN 0.712 nan 8.310 nan 0.000 0.484 33 S N 3.217 118.910 115.700 -0.011 0.000 2.382 33 S HA -0.094 4.412 4.470 0.060 0.000 0.228 33 S C 1.832 176.453 174.600 0.035 0.000 1.027 33 S CA 1.976 60.178 58.200 0.004 0.000 0.991 33 S CB -0.408 62.794 63.200 0.004 0.000 0.823 33 S HN 0.864 nan 8.310 nan 0.000 0.469 34 T N 2.154 116.743 114.554 0.057 0.000 2.708 34 T HA -0.077 4.309 4.350 0.060 0.000 0.266 34 T C 1.959 176.758 174.700 0.164 0.000 1.037 34 T CA 1.385 63.558 62.100 0.122 0.000 1.146 34 T CB -0.472 68.496 68.868 0.167 0.000 0.865 34 T HN 0.200 nan 8.240 nan 0.000 0.435 35 V N 2.226 122.232 119.914 0.153 0.000 2.295 35 V HA -0.215 3.941 4.120 0.060 0.000 0.246 35 V C 2.251 178.337 176.094 -0.015 0.000 1.049 35 V CA 1.713 64.040 62.300 0.046 0.000 1.024 35 V CB -0.795 31.003 31.823 -0.042 0.000 0.648 35 V HN 0.555 nan 8.190 nan 0.000 0.447 36 N N 0.003 118.692 118.700 -0.019 0.000 2.104 36 N HA -0.259 4.517 4.740 0.060 0.000 0.190 36 N C 1.909 177.465 175.510 0.077 0.000 1.024 36 N CA 1.414 54.462 53.050 -0.004 0.000 0.853 36 N CB -0.145 38.321 38.487 -0.036 0.000 1.008 36 N HN 0.325 nan 8.380 nan 0.000 0.424 37 K N 1.877 122.326 120.400 0.082 0.000 2.025 37 K HA -0.133 4.223 4.320 0.060 0.000 0.207 37 K C 1.863 178.538 176.600 0.125 0.000 1.049 37 K CA 1.265 57.605 56.287 0.089 0.000 0.933 37 K CB -0.151 32.392 32.500 0.073 0.000 0.714 37 K HN 0.150 nan 8.250 nan 0.000 0.438 38 E N -1.190 119.117 120.200 0.179 0.000 2.077 38 E HA -0.166 4.220 4.350 0.060 0.000 0.193 38 E C 1.351 178.104 176.600 0.256 0.000 0.989 38 E CA 1.133 57.660 56.400 0.211 0.000 0.800 38 E CB -0.093 29.771 29.700 0.273 0.000 0.746 38 E HN 0.318 nan 8.360 nan 0.000 0.452 39 F N 0.069 120.022 119.950 0.004 0.000 2.615 39 F HA 0.076 4.638 4.527 0.059 0.000 0.297 39 F C 0.944 176.747 175.800 0.005 0.000 1.124 39 F CA 0.343 58.340 58.000 -0.004 0.000 1.451 39 F CB 0.457 39.459 39.000 0.004 0.000 1.103 39 F HN -0.194 nan 8.300 nan 0.000 0.569 40 V N -0.015 120.014 119.914 0.193 0.000 5.767 40 V HA -0.187 3.969 4.120 0.060 0.000 0.311 40 V C 0.126 176.293 176.094 0.121 0.000 0.532 40 V CA 0.391 62.759 62.300 0.113 0.000 0.659 40 V CB -2.784 29.082 31.823 0.071 0.000 0.353 40 V HN 0.487 nan 8.190 nan 0.000 1.082 41 A N -0.219 122.681 122.820 0.133 0.000 2.515 41 A HA 0.856 5.212 4.320 0.060 0.000 0.299 41 A C -0.781 176.818 177.584 0.025 0.000 1.179 41 A CA -0.652 51.449 52.037 0.107 0.000 0.656 41 A CB 1.244 20.348 19.000 0.174 0.000 1.306 41 A HN 0.389 nan 8.150 nan 0.000 0.459 42 E N 0.371 120.567 120.200 -0.007 0.000 2.145 42 E HA 0.521 4.906 4.350 0.060 0.000 0.262 42 E C -1.414 174.988 176.600 -0.330 0.000 0.883 42 E CA -0.548 55.743 56.400 -0.182 0.000 0.748 42 E CB 1.965 31.631 29.700 -0.056 0.000 1.140 42 E HN 0.358 nan 8.360 nan 0.000 0.417 43 V N 3.872 123.475 119.914 -0.518 0.000 2.513 43 V HA 0.454 4.610 4.120 0.060 0.000 0.299 43 V C -0.699 174.939 176.094 -0.761 0.000 1.035 43 V CA -0.741 61.245 62.300 -0.524 0.000 0.889 43 V CB 0.711 32.218 31.823 -0.526 0.000 0.988 43 V HN 0.513 nan 8.190 nan 0.000 0.440 44 F N 3.733 123.518 119.950 -0.274 0.000 2.493 44 F HA 0.657 5.220 4.527 0.059 0.000 0.329 44 F C -0.488 175.129 175.800 -0.306 0.000 1.126 44 F CA -0.601 57.306 58.000 -0.155 0.000 0.937 44 F CB 1.557 40.498 39.000 -0.097 0.000 1.146 44 F HN 0.280 nan 8.300 nan 0.000 0.442 45 F N 2.335 122.317 119.950 0.052 0.000 2.388 45 F HA 0.414 4.976 4.527 0.060 0.000 0.358 45 F C 0.186 175.975 175.800 -0.018 0.000 1.122 45 F CA -1.109 56.884 58.000 -0.013 0.000 1.056 45 F CB 1.355 40.315 39.000 -0.066 0.000 1.155 45 F HN 0.191 nan 8.300 nan 0.000 0.461 46 K N 3.392 123.842 120.400 0.083 0.000 2.273 46 K HA 0.315 4.671 4.320 0.060 0.000 0.287 46 K C -1.046 175.550 176.600 -0.007 0.000 1.089 46 K CA -0.227 56.075 56.287 0.023 0.000 0.909 46 K CB 0.054 32.530 32.500 -0.040 0.000 1.123 46 K HN 0.695 nan 8.250 nan 0.000 0.473 47 C N 5.898 125.174 119.300 -0.039 0.000 2.365 47 C HA 0.176 4.672 4.460 0.060 0.000 0.412 47 C C 0.952 175.836 174.990 -0.177 0.000 1.023 47 C CA -0.711 58.168 59.018 -0.231 0.000 1.287 47 C CB -1.121 26.353 27.740 -0.444 0.000 1.675 47 C HN 0.764 nan 8.230 nan 0.000 0.520 48 E N 2.185 122.333 120.200 -0.087 0.000 2.511 48 E HA -0.081 4.305 4.350 0.060 0.000 0.196 48 E C 1.659 178.253 176.600 -0.010 0.000 1.066 48 E CA 0.385 56.803 56.400 0.030 0.000 0.871 48 E CB -0.084 29.707 29.700 0.151 0.000 0.863 48 E HN 0.827 nan 8.360 nan 0.000 0.520 49 N N -0.108 118.472 118.700 -0.199 0.000 2.550 49 N HA -0.122 4.654 4.740 0.060 0.000 0.186 49 N C 0.779 176.271 175.510 -0.029 0.000 1.110 49 N CA 0.474 53.414 53.050 -0.184 0.000 0.912 49 N CB -0.334 37.945 38.487 -0.345 0.000 0.968 49 N HN 0.050 nan 8.380 nan 0.000 0.448 50 F N 0.194 120.142 119.950 -0.004 0.000 2.664 50 F HA 0.349 4.912 4.527 0.060 0.000 0.303 50 F C 1.193 176.993 175.800 -0.001 0.000 1.092 50 F CA -1.135 56.858 58.000 -0.011 0.000 1.305 50 F CB -0.716 38.277 39.000 -0.012 0.000 1.054 50 F HN -0.018 nan 8.300 nan 0.000 0.565 51 Q N 1.331 121.232 119.800 0.169 0.000 2.396 51 Q HA 0.159 4.535 4.340 0.060 0.000 0.221 51 Q C 0.175 176.190 176.000 0.024 0.000 1.025 51 Q CA -0.207 55.666 55.803 0.117 0.000 0.946 51 Q CB 0.619 29.444 28.738 0.145 0.000 1.224 51 Q HN -0.133 nan 8.270 nan 0.000 0.539 52 K N 2.698 123.040 120.400 -0.098 0.000 2.489 52 K HA 0.020 4.375 4.320 0.060 0.000 0.278 52 K C 0.437 176.884 176.600 -0.256 0.000 1.000 52 K CA 0.786 56.870 56.287 -0.339 0.000 1.012 52 K CB -0.150 31.774 32.500 -0.960 0.000 0.903 52 K HN 0.889 nan 8.250 nan 0.000 0.485 53 M N -0.961 118.547 119.600 -0.154 0.000 2.872 53 M HA -0.220 4.296 4.480 0.060 0.000 0.183 53 M C 0.515 176.831 176.300 0.027 0.000 0.631 53 M CA 1.963 57.263 55.300 0.001 0.000 0.672 53 M CB -2.714 29.901 32.600 0.026 0.000 2.432 53 M HN 0.944 nan 8.290 nan 0.000 0.376 54 G N -1.275 107.537 108.800 0.020 0.000 2.162 54 G HA2 0.301 4.297 3.960 0.060 0.000 0.260 54 G HA3 0.301 4.297 3.960 0.060 0.000 0.260 54 G C 0.369 175.287 174.900 0.031 0.000 0.976 54 G CA 0.796 45.917 45.100 0.035 0.000 0.655 54 G HN 2.495 nan 8.290 nan 0.000 0.533 55 A N -1.269 121.571 122.820 0.033 0.000 2.610 55 A HA 0.774 5.129 4.320 0.060 0.000 0.291 55 A C 0.499 178.115 177.584 0.053 0.000 1.086 55 A CA 0.138 52.197 52.037 0.036 0.000 0.677 55 A CB -0.043 18.925 19.000 -0.053 0.000 1.278 55 A HN 1.306 nan 8.150 nan 0.000 0.414 56 F N 0.223 120.225 119.950 0.088 0.000 2.333 56 F HA -0.019 4.542 4.527 0.057 0.000 0.300 56 F C 1.645 177.530 175.800 0.142 0.000 1.083 56 F CA 1.413 59.477 58.000 0.106 0.000 1.395 56 F CB -0.291 38.757 39.000 0.079 0.000 1.056 56 F HN 0.420 nan 8.300 nan 0.000 0.529 57 K N 0.766 120.725 120.400 -0.735 0.000 2.228 57 K HA -0.241 4.115 4.320 0.060 0.000 0.205 57 K C 1.870 178.456 176.600 -0.023 0.000 1.045 57 K CA 1.388 57.413 56.287 -0.437 0.000 0.931 57 K CB -1.121 31.152 32.500 -0.378 0.000 0.727 57 K HN 0.448 nan 8.250 nan 0.000 0.458 58 F N 2.271 122.163 119.950 -0.097 0.000 2.202 58 F HA -0.201 4.363 4.527 0.061 0.000 0.301 58 F C 2.127 177.924 175.800 -0.005 0.000 1.082 58 F CA 1.325 59.290 58.000 -0.058 0.000 1.313 58 F CB -0.047 38.931 39.000 -0.037 0.000 1.024 58 F HN -0.046 nan 8.300 nan 0.000 0.495 59 R N -0.290 120.234 120.500 0.039 0.000 2.082 59 R HA -0.119 4.257 4.340 0.060 0.000 0.234 59 R C 2.637 178.905 176.300 -0.053 0.000 1.136 59 R CA 1.479 57.571 56.100 -0.014 0.000 0.935 59 R CB -1.436 28.945 30.300 0.136 0.000 0.842 59 R HN 0.426 nan 8.270 nan 0.000 0.430 60 G N 0.511 109.336 108.800 0.042 0.000 2.408 60 G HA2 -0.230 3.766 3.960 0.060 0.000 0.217 60 G HA3 -0.230 3.766 3.960 0.060 0.000 0.217 60 G C 1.553 176.452 174.900 -0.002 0.000 1.150 60 G CA 0.742 45.877 45.100 0.059 0.000 0.776 60 G HN 0.417 nan 8.290 nan 0.000 0.542 61 A N 0.535 123.323 122.820 -0.054 0.000 1.858 61 A HA 0.047 4.403 4.320 0.060 0.000 0.216 61 A C 2.348 179.789 177.584 -0.238 0.000 1.190 61 A CA 1.700 53.651 52.037 -0.142 0.000 0.617 61 A CB -0.540 18.328 19.000 -0.220 0.000 0.827 61 A HN 0.422 nan 8.150 nan 0.000 0.443 62 L N 0.901 121.881 121.223 -0.406 0.000 2.046 62 L HA -0.160 4.216 4.340 0.060 0.000 0.208 62 L C 2.062 178.791 176.870 -0.235 0.000 1.077 62 L CA 2.352 56.938 54.840 -0.423 0.000 0.747 62 L CB -0.939 40.700 42.059 -0.701 0.000 0.896 62 L HN 0.597 nan 8.230 nan 0.000 0.432 63 N N -0.766 117.826 118.700 -0.179 0.000 2.120 63 N HA -0.210 4.566 4.740 0.060 0.000 0.188 63 N C 1.730 177.176 175.510 -0.107 0.000 1.024 63 N CA 1.317 54.294 53.050 -0.121 0.000 0.852 63 N CB 0.094 38.538 38.487 -0.071 0.000 1.003 63 N HN 0.497 nan 8.380 nan 0.000 0.424 64 A N 1.510 124.299 122.820 -0.051 0.000 1.872 64 A HA -0.000 4.356 4.320 0.060 0.000 0.214 64 A C 2.311 179.873 177.584 -0.037 0.000 1.187 64 A CA 0.620 52.665 52.037 0.014 0.000 0.614 64 A CB -0.662 18.319 19.000 -0.031 0.000 0.826 64 A HN 0.283 nan 8.150 nan 0.000 0.442 65 L N -0.179 120.986 121.223 -0.096 0.000 2.131 65 L HA -0.127 4.249 4.340 0.060 0.000 0.210 65 L C 2.582 179.401 176.870 -0.085 0.000 1.092 65 L CA 1.346 56.127 54.840 -0.098 0.000 0.759 65 L CB -0.474 41.503 42.059 -0.136 0.000 0.903 65 L HN 0.304 nan 8.230 nan 0.000 0.435 66 S N -0.639 115.002 115.700 -0.099 0.000 2.474 66 S HA -0.156 4.349 4.470 0.060 0.000 0.235 66 S C 1.572 176.131 174.600 -0.069 0.000 0.997 66 S CA 0.963 59.115 58.200 -0.080 0.000 0.949 66 S CB -0.116 63.036 63.200 -0.080 0.000 0.766 66 S HN 0.501 nan 8.310 nan 0.000 0.517 67 Q N 0.248 120.004 119.800 -0.074 0.000 2.220 67 Q HA 0.288 4.664 4.340 0.060 0.000 0.205 67 Q C -0.478 175.526 176.000 0.006 0.000 0.865 67 Q CA -0.057 55.709 55.803 -0.060 0.000 0.960 67 Q CB 0.240 28.880 28.738 -0.164 0.000 1.097 67 Q HN 0.442 nan 8.270 nan 0.000 0.493 68 L N 2.288 123.510 121.223 -0.002 0.000 2.334 68 L HA 0.231 4.607 4.340 0.060 0.000 0.277 68 L C 0.676 177.545 176.870 -0.001 0.000 1.075 68 L CA -0.606 54.239 54.840 0.007 0.000 0.804 68 L CB 0.623 42.675 42.059 -0.010 0.000 1.174 68 L HN 0.289 nan 8.230 nan 0.000 0.438 69 N N 1.360 120.064 118.700 0.006 0.000 2.347 69 N HA 0.007 4.783 4.740 0.060 0.000 0.253 69 N C 0.541 176.049 175.510 -0.002 0.000 1.274 69 N CA -0.718 52.334 53.050 0.003 0.000 0.941 69 N CB 1.162 39.654 38.487 0.008 0.000 1.200 69 N HN 0.700 nan 8.380 nan 0.000 0.514 70 E N 0.165 120.364 120.200 -0.002 0.000 2.070 70 E HA -0.292 4.094 4.350 0.060 0.000 0.197 70 E C 1.945 178.543 176.600 -0.004 0.000 1.004 70 E CA 1.837 58.234 56.400 -0.004 0.000 0.805 70 E CB -0.329 29.370 29.700 -0.002 0.000 0.744 70 E HN 0.726 nan 8.360 nan 0.000 0.451 71 A N 0.607 123.427 122.820 -0.001 0.000 1.902 71 A HA -0.244 4.112 4.320 0.060 0.000 0.217 71 A C 2.067 179.650 177.584 -0.001 0.000 1.181 71 A CA 1.700 53.737 52.037 0.000 0.000 0.623 71 A CB -0.528 18.474 19.000 0.003 0.000 0.818 71 A HN 0.360 nan 8.150 nan 0.000 0.443 72 Q N -0.739 119.061 119.800 -0.001 0.000 2.119 72 Q HA -0.143 4.232 4.340 0.060 0.000 0.201 72 Q C 2.358 178.351 176.000 -0.011 0.000 0.972 72 Q CA 1.389 57.191 55.803 -0.003 0.000 0.847 72 Q CB -0.166 28.572 28.738 0.001 0.000 0.903 72 Q HN 0.622 nan 8.270 nan 0.000 0.433 73 R N 0.745 121.237 120.500 -0.014 0.000 2.075 73 R HA -0.097 4.279 4.340 0.060 0.000 0.232 73 R C 2.147 178.436 176.300 -0.019 0.000 1.126 73 R CA 1.195 57.282 56.100 -0.022 0.000 0.963 73 R CB -0.102 30.183 30.300 -0.024 0.000 0.858 73 R HN 0.143 nan 8.270 nan 0.000 0.435 74 K N 0.400 120.793 120.400 -0.013 0.000 2.097 74 K HA -0.028 4.328 4.320 0.060 0.000 0.205 74 K C 2.134 178.729 176.600 -0.008 0.000 1.050 74 K CA 1.194 57.475 56.287 -0.010 0.000 0.938 74 K CB -0.077 32.419 32.500 -0.006 0.000 0.718 74 K HN 0.127 nan 8.250 nan 0.000 0.442 75 A N 1.248 124.064 122.820 -0.006 0.000 1.969 75 A HA 0.100 4.456 4.320 0.060 0.000 0.218 75 A C 1.005 178.585 177.584 -0.006 0.000 1.169 75 A CA 1.349 53.384 52.037 -0.004 0.000 0.635 75 A CB -0.555 18.444 19.000 -0.001 0.000 0.810 75 A HN 0.424 nan 8.150 nan 0.000 0.445 76 G N -2.356 106.437 108.800 -0.012 0.000 2.619 76 G HA2 0.309 4.304 3.960 0.060 0.000 0.686 76 G HA3 0.309 4.304 3.960 0.060 0.000 0.686 76 G C -0.435 174.454 174.900 -0.018 0.000 1.256 76 G CA -0.184 44.907 45.100 -0.015 0.000 0.826 76 G HN 1.721 nan 8.290 nan 0.000 0.619 77 V N -1.494 118.404 119.914 -0.026 0.000 3.046 77 V HA 0.970 5.126 4.120 0.060 0.000 0.316 77 V C -0.219 175.863 176.094 -0.021 0.000 1.104 77 V CA -0.948 61.333 62.300 -0.031 0.000 1.006 77 V CB 1.865 33.653 31.823 -0.058 0.000 1.058 77 V HN 2.190 nan 8.190 nan 0.000 0.440 78 L N 1.468 122.683 121.223 -0.014 0.000 2.409 78 L HA 0.975 5.351 4.340 0.060 0.000 0.262 78 L C -0.410 176.464 176.870 0.007 0.000 0.992 78 L CA 0.385 55.232 54.840 0.012 0.000 0.817 78 L CB 2.066 44.151 42.059 0.042 0.000 1.350 78 L HN 1.219 nan 8.230 nan 0.000 0.411 79 T N 2.521 117.090 114.554 0.024 0.000 2.792 79 T HA 0.753 5.139 4.350 0.060 0.000 0.303 79 T C -1.827 172.929 174.700 0.094 0.000 1.310 79 T CA -0.329 61.751 62.100 -0.034 0.000 1.007 79 T CB 0.790 69.599 68.868 -0.098 0.000 1.335 79 T HN 0.510 nan 8.240 nan 0.000 0.504 80 F N 0.670 120.649 119.950 0.049 0.000 2.547 80 F HA 0.887 5.438 4.527 0.040 0.000 0.316 80 F C -0.249 175.619 175.800 0.113 0.000 1.121 80 F CA -0.911 57.118 58.000 0.048 0.000 0.911 80 F CB 1.790 40.744 39.000 -0.077 0.000 1.179 80 F HN 0.531 nan 8.300 nan 0.000 0.443 81 S N 0.805 116.682 115.700 0.296 0.000 2.552 81 S HA 0.374 4.880 4.470 0.060 0.000 0.272 81 S C 0.343 175.099 174.600 0.260 0.000 1.150 81 S CA -0.091 58.250 58.200 0.235 0.000 0.849 81 S CB 1.338 64.651 63.200 0.187 0.000 1.113 81 S HN 1.108 nan 8.310 nan 0.000 0.458 82 S N 2.110 117.942 115.700 0.220 0.000 2.515 82 S HA 0.338 4.844 4.470 0.060 0.000 0.231 82 S C 1.419 176.083 174.600 0.107 0.000 0.987 82 S CA 1.138 59.434 58.200 0.160 0.000 0.936 82 S CB -0.121 63.166 63.200 0.145 0.000 0.766 82 S HN 1.927 nan 8.310 nan 0.000 0.528 83 G N 1.281 110.146 108.800 0.109 0.000 3.675 83 G HA2 -0.162 3.834 3.960 0.060 0.000 0.206 83 G HA3 -0.162 3.834 3.960 0.060 0.000 0.206 83 G C 0.858 175.795 174.900 0.061 0.000 1.086 83 G CA 0.123 45.267 45.100 0.074 0.000 0.894 83 G HN 0.309 nan 8.290 nan 0.000 0.412 84 N N 0.420 119.155 118.700 0.057 0.000 2.207 84 N HA 0.015 4.791 4.740 0.060 0.000 0.182 84 N C 1.674 177.194 175.510 0.017 0.000 1.020 84 N CA 1.574 54.635 53.050 0.017 0.000 0.858 84 N CB -0.420 38.044 38.487 -0.039 0.000 0.991 84 N HN 0.536 nan 8.380 nan 0.000 0.427 85 H N 1.081 120.109 119.070 -0.069 0.000 2.423 85 H HA 0.131 4.723 4.556 0.060 0.000 0.297 85 H C 1.793 177.095 175.328 -0.045 0.000 1.075 85 H CA 1.547 57.544 56.048 -0.086 0.000 1.342 85 H CB -0.127 29.577 29.762 -0.097 0.000 1.395 85 H HN 0.198 nan 8.280 nan 0.000 0.530 86 A N 0.468 123.286 122.820 -0.003 0.000 1.865 86 A HA -0.261 4.095 4.320 0.060 0.000 0.217 86 A C 2.297 179.873 177.584 -0.015 0.000 1.191 86 A CA 1.980 54.002 52.037 -0.026 0.000 0.623 86 A CB -0.663 18.366 19.000 0.047 0.000 0.826 86 A HN 0.652 nan 8.150 nan 0.000 0.444 87 Q N -0.775 119.055 119.800 0.050 0.000 2.124 87 Q HA -0.063 4.313 4.340 0.060 0.000 0.202 87 Q C 2.427 178.487 176.000 0.100 0.000 0.977 87 Q CA 1.273 57.182 55.803 0.177 0.000 0.850 87 Q CB -0.396 28.465 28.738 0.206 0.000 0.901 87 Q HN 0.690 nan 8.270 nan 0.000 0.429 88 A N 1.100 123.920 122.820 0.001 0.000 1.877 88 A HA -0.180 4.175 4.320 0.060 0.000 0.216 88 A C 2.023 179.545 177.584 -0.103 0.000 1.186 88 A CA 1.154 53.193 52.037 0.004 0.000 0.620 88 A CB -0.482 18.503 19.000 -0.025 0.000 0.822 88 A HN 0.248 nan 8.150 nan 0.000 0.443 89 I N -0.161 120.253 120.570 -0.260 0.000 2.252 89 I HA -0.216 3.990 4.170 0.060 0.000 0.245 89 I C 2.956 178.980 176.117 -0.155 0.000 1.102 89 I CA 1.401 62.535 61.300 -0.277 0.000 1.385 89 I CB -1.512 36.253 38.000 -0.391 0.000 1.064 89 I HN 0.377 nan 8.210 nan 0.000 0.414 90 A N 0.861 123.632 122.820 -0.083 0.000 1.883 90 A HA -0.209 4.146 4.320 0.060 0.000 0.217 90 A C 2.447 179.955 177.584 -0.126 0.000 1.186 90 A CA 1.465 53.494 52.037 -0.013 0.000 0.624 90 A CB -0.902 18.199 19.000 0.168 0.000 0.822 90 A HN 0.420 nan 8.150 nan 0.000 0.444 91 L N -0.507 120.515 121.223 -0.335 0.000 2.027 91 L HA -0.147 4.229 4.340 0.060 0.000 0.206 91 L C 2.676 179.409 176.870 -0.229 0.000 1.074 91 L CA 1.895 56.389 54.840 -0.578 0.000 0.745 91 L CB -0.312 41.251 42.059 -0.826 0.000 0.898 91 L HN 0.380 nan 8.230 nan 0.000 0.433 92 S N 0.108 115.752 115.700 -0.094 0.000 2.370 92 S HA -0.180 4.326 4.470 0.060 0.000 0.226 92 S C 2.049 176.540 174.600 -0.183 0.000 1.033 92 S CA 1.213 59.327 58.200 -0.142 0.000 1.011 92 S CB -0.386 62.679 63.200 -0.224 0.000 0.852 92 S HN 0.638 nan 8.310 nan 0.000 0.457 93 A N 1.570 124.299 122.820 -0.152 0.000 1.933 93 A HA -0.124 4.232 4.320 0.060 0.000 0.218 93 A C 2.050 179.568 177.584 -0.111 0.000 1.175 93 A CA 1.605 53.569 52.037 -0.121 0.000 0.628 93 A CB -0.460 18.484 19.000 -0.094 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.444 94 K N -0.249 120.081 120.400 -0.117 0.000 2.057 94 K HA -0.072 4.284 4.320 0.060 0.000 0.206 94 K C 1.851 178.378 176.600 -0.122 0.000 1.050 94 K CA 1.468 57.697 56.287 -0.096 0.000 0.935 94 K CB -0.305 32.144 32.500 -0.086 0.000 0.715 94 K HN 0.525 nan 8.250 nan 0.000 0.439 95 I N 1.179 121.634 120.570 -0.192 0.000 2.264 95 I HA -0.282 3.924 4.170 0.060 0.000 0.248 95 I C 1.728 177.718 176.117 -0.212 0.000 1.111 95 I CA 1.206 62.345 61.300 -0.269 0.000 1.382 95 I CB -0.057 37.621 38.000 -0.537 0.000 1.060 95 I HN 0.176 nan 8.210 nan 0.000 0.418 96 L N 0.256 121.371 121.223 -0.181 0.000 2.628 96 L HA 0.280 4.655 4.340 0.060 0.000 0.229 96 L C 1.266 178.092 176.870 -0.074 0.000 1.137 96 L CA 0.175 54.943 54.840 -0.119 0.000 0.909 96 L CB -0.212 41.774 42.059 -0.122 0.000 1.137 96 L HN 0.419 nan 8.230 nan 0.000 0.470 97 G N 1.720 110.478 108.800 -0.070 0.000 2.273 97 G HA2 -0.287 3.709 3.960 0.060 0.000 0.280 97 G HA3 -0.287 3.709 3.960 0.060 0.000 0.280 97 G C 0.004 174.880 174.900 -0.041 0.000 1.047 97 G CA 0.052 45.125 45.100 -0.045 0.000 0.869 97 G HN 0.357 nan 8.290 nan 0.000 0.502 98 I N 1.760 122.299 120.570 -0.052 0.000 2.354 98 I HA 0.313 4.519 4.170 0.060 0.000 0.292 98 I C -1.632 174.462 176.117 -0.039 0.000 0.989 98 I CA -2.533 58.740 61.300 -0.046 0.000 1.188 98 I CB 1.849 39.813 38.000 -0.059 0.000 1.342 98 I HN -0.060 nan 8.210 nan 0.000 0.457 99 P HA 0.221 nan 4.420 nan 0.000 0.271 99 P C -1.050 176.237 177.300 -0.022 0.000 1.216 99 P CA -0.218 62.871 63.100 -0.019 0.000 0.771 99 P CB 1.316 33.009 31.700 -0.011 0.000 0.864 100 A N 2.535 125.344 122.820 -0.018 0.000 2.374 100 A HA 0.590 4.946 4.320 0.060 0.000 0.305 100 A C -0.587 176.995 177.584 -0.004 0.000 1.053 100 A CA -0.683 51.342 52.037 -0.021 0.000 0.726 100 A CB 1.327 20.303 19.000 -0.039 0.000 1.229 100 A HN 0.410 nan 8.150 nan 0.000 0.431 101 K N 2.129 122.530 120.400 0.002 0.000 2.206 101 K HA 0.766 5.122 4.320 0.060 0.000 0.264 101 K C -1.460 175.158 176.600 0.030 0.000 0.967 101 K CA -0.216 56.083 56.287 0.020 0.000 0.844 101 K CB 0.653 33.169 32.500 0.026 0.000 1.099 101 K HN 0.567 nan 8.250 nan 0.000 0.441 102 I N 5.660 126.257 120.570 0.046 0.000 2.499 102 I HA 0.383 4.589 4.170 0.060 0.000 0.288 102 I C -0.550 175.635 176.117 0.113 0.000 1.048 102 I CA -0.835 60.505 61.300 0.067 0.000 1.062 102 I CB 1.819 39.846 38.000 0.044 0.000 1.238 102 I HN 0.470 nan 8.210 nan 0.000 0.426 103 I N 6.694 127.368 120.570 0.173 0.000 2.315 103 I HA 0.441 4.647 4.170 0.060 0.000 0.291 103 I C -0.265 176.078 176.117 0.376 0.000 1.006 103 I CA -0.113 61.340 61.300 0.254 0.000 1.265 103 I CB 0.902 39.042 38.000 0.233 0.000 1.387 103 I HN 0.436 nan 8.210 nan 0.000 0.475 104 M N 8.097 127.887 119.600 0.317 0.000 2.591 104 M HA 0.489 5.005 4.480 0.060 0.000 0.306 104 M C -2.670 173.470 176.300 -0.266 0.000 1.190 104 M CA -1.915 53.495 55.300 0.183 0.000 0.889 104 M CB 2.603 35.245 32.600 0.071 0.000 1.728 104 M HN 0.191 nan 8.290 nan 0.000 0.458 105 P HA 0.071 nan 4.420 nan 0.000 0.271 105 P C 0.350 177.420 177.300 -0.384 0.000 1.216 105 P CA -0.327 62.196 63.100 -0.961 0.000 0.776 105 P CB 0.512 31.831 31.700 -0.636 0.000 0.881 106 L N 1.350 122.396 121.223 -0.295 0.000 2.191 106 L HA -0.059 4.317 4.340 0.060 0.000 0.212 106 L C 1.221 178.056 176.870 -0.059 0.000 1.103 106 L CA 1.829 56.598 54.840 -0.117 0.000 0.769 106 L CB -1.570 40.453 42.059 -0.060 0.000 0.908 106 L HN 0.265 nan 8.230 nan 0.000 0.438 107 D N 0.171 120.543 120.400 -0.045 0.000 2.460 107 D HA 0.255 4.931 4.640 0.060 0.000 0.229 107 D C 0.665 176.974 176.300 0.015 0.000 1.170 107 D CA 0.158 54.169 54.000 0.019 0.000 0.827 107 D CB -0.087 40.775 40.800 0.103 0.000 0.973 107 D HN 0.452 nan 8.370 nan 0.000 0.496 108 A N 1.166 123.972 122.820 -0.023 0.000 2.386 108 A HA 0.453 4.809 4.320 0.060 0.000 0.248 108 A C -2.265 175.330 177.584 0.018 0.000 1.082 108 A CA -1.071 50.965 52.037 -0.000 0.000 0.789 108 A CB -0.196 18.794 19.000 -0.017 0.000 1.025 108 A HN 0.059 nan 8.150 nan 0.000 0.490 109 P HA 0.056 nan 4.420 nan 0.000 0.264 109 P C 0.352 177.659 177.300 0.013 0.000 1.193 109 P CA 0.266 63.388 63.100 0.037 0.000 0.763 109 P CB 0.437 32.170 31.700 0.055 0.000 0.810 110 E N 2.668 122.870 120.200 0.004 0.000 2.130 110 E HA -0.270 4.115 4.350 0.060 0.000 0.196 110 E C 1.913 178.501 176.600 -0.020 0.000 0.998 110 E CA 1.666 58.059 56.400 -0.010 0.000 0.806 110 E CB -0.332 29.360 29.700 -0.014 0.000 0.738 110 E HN 0.529 nan 8.360 nan 0.000 0.459 111 A N 1.492 124.302 122.820 -0.016 0.000 1.933 111 A HA -0.234 4.122 4.320 0.060 0.000 0.218 111 A C 1.928 179.488 177.584 -0.040 0.000 1.175 111 A CA 1.493 53.511 52.037 -0.031 0.000 0.628 111 A CB -0.248 18.739 19.000 -0.022 0.000 0.814 111 A HN 0.070 nan 8.150 nan 0.000 0.444 112 K N -0.599 119.791 120.400 -0.017 0.000 2.103 112 K HA 0.004 4.359 4.320 0.060 0.000 0.204 112 K C 1.842 178.429 176.600 -0.022 0.000 1.052 112 K CA 1.211 57.492 56.287 -0.011 0.000 0.945 112 K CB -0.231 32.279 32.500 0.017 0.000 0.722 112 K HN 0.317 nan 8.250 nan 0.000 0.443 113 V N 1.450 121.352 119.914 -0.021 0.000 2.379 113 V HA -0.203 3.953 4.120 0.060 0.000 0.245 113 V C 2.363 178.428 176.094 -0.048 0.000 1.044 113 V CA 1.950 64.236 62.300 -0.023 0.000 1.036 113 V CB -0.603 31.209 31.823 -0.017 0.000 0.664 113 V HN 0.315 nan 8.190 nan 0.000 0.453 114 A N 0.240 123.023 122.820 -0.062 0.000 1.883 114 A HA -0.162 4.194 4.320 0.060 0.000 0.217 114 A C 2.427 179.918 177.584 -0.155 0.000 1.186 114 A CA 2.268 54.253 52.037 -0.088 0.000 0.624 114 A CB -0.850 18.102 19.000 -0.079 0.000 0.822 114 A HN 0.569 nan 8.150 nan 0.000 0.444 115 A N -1.166 121.535 122.820 -0.199 0.000 1.902 115 A HA -0.075 4.281 4.320 0.060 0.000 0.217 115 A C 2.301 179.610 177.584 -0.457 0.000 1.181 115 A CA 2.280 54.074 52.037 -0.405 0.000 0.623 115 A CB -1.270 17.525 19.000 -0.342 0.000 0.818 115 A HN 0.438 nan 8.150 nan 0.000 0.443 116 T N 0.095 114.551 114.554 -0.163 0.000 2.708 116 T HA -0.145 4.240 4.350 0.060 0.000 0.266 116 T C 1.926 176.614 174.700 -0.020 0.000 1.037 116 T CA 1.805 63.897 62.100 -0.014 0.000 1.146 116 T CB -0.202 68.678 68.868 0.020 0.000 0.865 116 T HN 0.558 nan 8.240 nan 0.000 0.435 117 K N 0.506 120.871 120.400 -0.058 0.000 2.057 117 K HA -0.001 4.355 4.320 0.060 0.000 0.206 117 K C 2.647 179.214 176.600 -0.054 0.000 1.050 117 K CA 1.115 57.380 56.287 -0.038 0.000 0.935 117 K CB -0.459 32.017 32.500 -0.040 0.000 0.715 117 K HN 0.367 nan 8.250 nan 0.000 0.439 118 G N 0.135 108.850 108.800 -0.141 0.000 2.448 118 G HA2 -0.230 3.766 3.960 0.060 0.000 0.219 118 G HA3 -0.230 3.766 3.960 0.060 0.000 0.219 118 G C 1.079 175.944 174.900 -0.058 0.000 1.127 118 G CA 0.635 45.643 45.100 -0.153 0.000 0.766 118 G HN 0.365 nan 8.290 nan 0.000 0.552 119 Y N -0.009 120.273 120.300 -0.029 0.000 2.529 119 Y HA 0.270 4.856 4.550 0.059 0.000 0.290 119 Y C 2.117 177.998 175.900 -0.032 0.000 1.177 119 Y CA -0.170 57.909 58.100 -0.034 0.000 1.305 119 Y CB 0.555 38.991 38.460 -0.040 0.000 1.047 119 Y HN 0.317 nan 8.280 nan 0.000 0.522 120 G N 0.235 109.099 108.800 0.108 0.000 2.159 120 G HA2 -0.225 3.771 3.960 0.060 0.000 0.227 120 G HA3 -0.225 3.771 3.960 0.060 0.000 0.227 120 G C 0.440 175.365 174.900 0.042 0.000 0.986 120 G CA -0.226 44.907 45.100 0.056 0.000 0.651 120 G HN 0.596 nan 8.290 nan 0.000 0.523 121 G N -0.189 108.644 108.800 0.054 0.000 2.403 121 G HA2 0.514 4.509 3.960 0.060 0.000 0.259 121 G HA3 0.514 4.509 3.960 0.060 0.000 0.259 121 G C 0.106 175.021 174.900 0.024 0.000 1.244 121 G CA -0.258 44.863 45.100 0.035 0.000 0.849 121 G HN 0.442 nan 8.290 nan 0.000 0.532 122 Q N 0.994 120.807 119.800 0.021 0.000 2.349 122 Q HA 0.305 4.681 4.340 0.060 0.000 0.254 122 Q C -0.438 175.580 176.000 0.030 0.000 0.980 122 Q CA -0.407 55.409 55.803 0.021 0.000 0.924 122 Q CB 1.960 30.709 28.738 0.019 0.000 1.209 122 Q HN 0.285 nan 8.270 nan 0.000 0.445 123 V N 5.172 125.104 119.914 0.030 0.000 2.439 123 V HA 0.429 4.584 4.120 0.060 0.000 0.282 123 V C 0.087 176.210 176.094 0.047 0.000 1.039 123 V CA -0.368 61.957 62.300 0.041 0.000 0.913 123 V CB 1.058 32.900 31.823 0.031 0.000 0.983 123 V HN 0.638 nan 8.190 nan 0.000 0.460 124 I N 5.053 125.665 120.570 0.071 0.000 2.569 124 I HA 0.526 4.732 4.170 0.060 0.000 0.296 124 I C -0.182 176.002 176.117 0.112 0.000 1.028 124 I CA -0.481 60.866 61.300 0.079 0.000 1.082 124 I CB 2.132 40.182 38.000 0.084 0.000 1.264 124 I HN 0.446 nan 8.210 nan 0.000 0.429 125 M N 4.792 124.449 119.600 0.095 0.000 2.705 125 M HA 0.533 5.049 4.480 0.060 0.000 0.311 125 M C -1.237 175.162 176.300 0.165 0.000 1.214 125 M CA -0.750 54.603 55.300 0.088 0.000 0.920 125 M CB 2.119 34.721 32.600 0.003 0.000 1.687 125 M HN 0.511 nan 8.290 nan 0.000 0.481 126 Y N -2.147 118.173 120.300 0.034 0.000 2.615 126 Y HA 0.541 5.135 4.550 0.072 0.000 0.341 126 Y C -1.293 174.628 175.900 0.034 0.000 1.089 126 Y CA -1.461 56.655 58.100 0.028 0.000 1.049 126 Y CB 0.898 39.368 38.460 0.016 0.000 1.296 126 Y HN 0.559 nan 8.280 nan 0.000 0.470 127 D N 2.197 122.706 120.400 0.182 0.000 2.316 127 D HA 0.146 4.822 4.640 0.060 0.000 0.245 127 D C 0.809 177.214 176.300 0.175 0.000 1.171 127 D CA -0.116 53.953 54.000 0.115 0.000 0.856 127 D CB 1.211 42.103 40.800 0.153 0.000 1.090 127 D HN 0.857 nan 8.370 nan 0.000 0.476 128 R N 3.102 123.568 120.500 -0.057 0.000 2.127 128 R HA -0.204 4.172 4.340 0.060 0.000 0.238 128 R C 0.792 176.922 176.300 -0.283 0.000 1.134 128 R CA 1.602 57.590 56.100 -0.187 0.000 0.975 128 R CB 0.080 30.034 30.300 -0.577 0.000 0.865 128 R HN 0.568 nan 8.270 nan 0.000 0.447 129 Y N -1.224 119.143 120.300 0.112 0.000 2.509 129 Y HA 0.169 4.757 4.550 0.063 0.000 0.270 129 Y C 1.792 177.743 175.900 0.085 0.000 1.103 129 Y CA 0.377 58.532 58.100 0.092 0.000 1.278 129 Y CB 0.378 38.877 38.460 0.065 0.000 1.087 129 Y HN -0.083 nan 8.280 nan 0.000 0.542 130 K N -0.641 119.889 120.400 0.216 0.000 2.365 130 K HA 0.085 4.441 4.320 0.060 0.000 0.195 130 K C -0.340 176.324 176.600 0.107 0.000 1.079 130 K CA 0.164 56.539 56.287 0.146 0.000 0.979 130 K CB 0.408 32.986 32.500 0.130 0.000 0.929 130 K HN 0.055 nan 8.250 nan 0.000 0.523 131 D N 1.307 121.783 120.400 0.126 0.000 2.348 131 D HA 0.040 4.716 4.640 0.060 0.000 0.249 131 D C -0.672 175.631 176.300 0.005 0.000 1.110 131 D CA -0.061 53.988 54.000 0.080 0.000 0.967 131 D CB 0.985 41.864 40.800 0.131 0.000 1.139 131 D HN -0.073 nan 8.370 nan 0.000 0.466 132 D N 0.395 120.760 120.400 -0.058 0.000 2.485 132 D HA 0.054 4.730 4.640 0.060 0.000 0.229 132 D C 1.184 177.331 176.300 -0.254 0.000 1.101 132 D CA -0.454 53.471 54.000 -0.125 0.000 0.906 132 D CB 0.451 41.200 40.800 -0.086 0.000 1.019 132 D HN 0.389 nan 8.370 nan 0.000 0.516 133 R N 2.439 122.673 120.500 -0.442 0.000 2.148 133 R HA -0.050 4.326 4.340 0.060 0.000 0.227 133 R C 1.046 176.937 176.300 -0.681 0.000 1.103 133 R CA 0.900 56.585 56.100 -0.691 0.000 0.983 133 R CB -0.054 29.555 30.300 -1.153 0.000 0.874 133 R HN 0.302 nan 8.270 nan 0.000 0.451 134 E N 1.170 120.965 120.200 -0.675 0.000 2.152 134 E HA -0.133 4.253 4.350 0.060 0.000 0.192 134 E C 1.852 178.246 176.600 -0.343 0.000 0.983 134 E CA 0.843 56.826 56.400 -0.694 0.000 0.818 134 E CB 0.053 29.441 29.700 -0.520 0.000 0.758 134 E HN 0.390 nan 8.360 nan 0.000 0.467 135 K N 0.945 121.202 120.400 -0.239 0.000 2.057 135 K HA -0.149 4.207 4.320 0.060 0.000 0.207 135 K C 2.096 178.622 176.600 -0.123 0.000 1.049 135 K CA 1.188 57.392 56.287 -0.138 0.000 0.931 135 K CB 0.003 32.443 32.500 -0.100 0.000 0.714 135 K HN 0.058 nan 8.250 nan 0.000 0.440 136 M N 0.489 119.997 119.600 -0.154 0.000 2.086 136 M HA -0.150 4.366 4.480 0.060 0.000 0.261 136 M C 2.422 178.674 176.300 -0.081 0.000 1.067 136 M CA 1.729 56.967 55.300 -0.103 0.000 1.116 136 M CB -0.345 32.188 32.600 -0.111 0.000 1.348 136 M HN 0.314 nan 8.290 nan 0.000 0.407 137 A N 0.375 123.116 122.820 -0.131 0.000 1.883 137 A HA -0.199 4.157 4.320 0.060 0.000 0.217 137 A C 2.086 179.668 177.584 -0.003 0.000 1.186 137 A CA 1.897 53.915 52.037 -0.032 0.000 0.624 137 A CB -0.507 18.479 19.000 -0.023 0.000 0.822 137 A HN 0.253 nan 8.150 nan 0.000 0.444 138 K N 0.150 120.527 120.400 -0.038 0.000 2.009 138 K HA -0.128 4.227 4.320 0.060 0.000 0.210 138 K C 1.962 178.559 176.600 -0.005 0.000 1.049 138 K CA 1.918 58.199 56.287 -0.010 0.000 0.929 138 K CB -0.381 32.104 32.500 -0.025 0.000 0.714 138 K HN 0.688 nan 8.250 nan 0.000 0.440 139 E N -0.055 120.135 120.200 -0.016 0.000 2.038 139 E HA -0.179 4.206 4.350 0.060 0.000 0.195 139 E C 2.088 178.689 176.600 0.002 0.000 1.000 139 E CA 1.440 57.835 56.400 -0.008 0.000 0.803 139 E CB -0.223 29.469 29.700 -0.013 0.000 0.750 139 E HN 0.233 nan 8.360 nan 0.000 0.448 140 I N 1.389 121.962 120.570 0.005 0.000 2.208 140 I HA -0.294 3.912 4.170 0.060 0.000 0.245 140 I C 2.754 178.882 176.117 0.019 0.000 1.097 140 I CA 1.384 62.693 61.300 0.014 0.000 1.363 140 I CB -0.415 37.598 38.000 0.022 0.000 1.051 140 I HN 0.140 nan 8.210 nan 0.000 0.413 141 S N 0.468 116.182 115.700 0.023 0.000 2.368 141 S HA -0.181 4.325 4.470 0.060 0.000 0.224 141 S C 1.784 176.396 174.600 0.019 0.000 1.029 141 S CA 1.061 59.277 58.200 0.026 0.000 0.988 141 S CB -0.543 62.679 63.200 0.037 0.000 0.838 141 S HN 0.498 nan 8.310 nan 0.000 0.462 142 E N 1.093 121.303 120.200 0.016 0.000 2.106 142 E HA -0.086 4.300 4.350 0.060 0.000 0.192 142 E C 2.380 178.987 176.600 0.010 0.000 0.984 142 E CA 0.822 57.229 56.400 0.013 0.000 0.806 142 E CB -0.179 29.526 29.700 0.009 0.000 0.750 142 E HN 0.522 nan 8.360 nan 0.000 0.458 143 R N 1.254 121.760 120.500 0.010 0.000 2.119 143 R HA -0.085 4.291 4.340 0.060 0.000 0.222 143 R C 1.002 177.307 176.300 0.010 0.000 1.088 143 R CA 1.148 57.254 56.100 0.009 0.000 0.984 143 R CB 0.222 30.527 30.300 0.008 0.000 0.884 143 R HN 0.131 nan 8.270 nan 0.000 0.447 144 E N -0.918 119.288 120.200 0.011 0.000 2.498 144 E HA 0.139 4.525 4.350 0.060 0.000 0.203 144 E C -0.001 176.605 176.600 0.010 0.000 1.013 144 E CA 0.266 56.673 56.400 0.011 0.000 0.927 144 E CB 1.003 30.711 29.700 0.012 0.000 1.012 144 E HN 0.534 nan 8.360 nan 0.000 0.482 145 G N 2.227 111.034 108.800 0.011 0.000 2.350 145 G HA2 -0.279 3.717 3.960 0.060 0.000 0.298 145 G HA3 -0.279 3.717 3.960 0.060 0.000 0.298 145 G C -0.176 174.730 174.900 0.009 0.000 1.037 145 G CA 0.258 45.364 45.100 0.010 0.000 1.074 145 G HN 0.149 nan 8.290 nan 0.000 0.511 146 L N -0.136 121.094 121.223 0.012 0.000 2.334 146 L HA 0.574 4.950 4.340 0.060 0.000 0.273 146 L C 0.665 177.541 176.870 0.011 0.000 1.013 146 L CA -0.965 53.880 54.840 0.009 0.000 0.816 146 L CB 2.060 44.127 42.059 0.012 0.000 1.278 146 L HN 0.129 nan 8.230 nan 0.000 0.431 147 T N 3.282 117.837 114.554 0.001 0.000 2.749 147 T HA 0.435 4.821 4.350 0.060 0.000 0.295 147 T C 0.181 174.874 174.700 -0.011 0.000 0.936 147 T CA -0.205 61.894 62.100 -0.002 0.000 1.060 147 T CB 0.308 69.169 68.868 -0.011 0.000 0.904 147 T HN 0.239 nan 8.240 nan 0.000 0.500 148 I N 4.334 124.906 120.570 0.004 0.000 2.441 148 I HA 0.224 4.430 4.170 0.060 0.000 0.287 148 I C 0.021 176.092 176.117 -0.077 0.000 1.049 148 I CA -0.367 60.935 61.300 0.004 0.000 1.381 148 I CB 0.645 38.691 38.000 0.077 0.000 1.409 148 I HN 0.373 nan 8.210 nan 0.000 0.523 149 I N 8.820 129.313 120.570 -0.128 0.000 2.460 149 I HA 0.274 4.480 4.170 0.060 0.000 0.277 149 I C -2.098 173.879 176.117 -0.232 0.000 1.057 149 I CA -2.332 58.835 61.300 -0.222 0.000 1.179 149 I CB 0.535 38.437 38.000 -0.164 0.000 1.329 149 I HN 0.223 nan 8.210 nan 0.000 0.478 150 P HA 0.094 nan 4.420 nan 0.000 0.268 150 P C -1.975 174.872 177.300 -0.756 0.000 1.208 150 P CA -0.804 61.931 63.100 -0.608 0.000 0.777 150 P CB 0.195 31.695 31.700 -0.332 0.000 0.875 151 P HA -0.112 nan 4.420 nan 0.000 0.226 151 P C 0.445 177.395 177.300 -0.584 0.000 1.153 151 P CA 1.706 64.062 63.100 -1.240 0.000 0.777 151 P CB -0.224 31.081 31.700 -0.658 0.000 0.794 152 Y N -3.613 116.526 120.300 -0.268 0.000 2.510 152 Y HA 0.379 4.970 4.550 0.068 0.000 0.285 152 Y C 0.516 176.432 175.900 0.027 0.000 1.089 152 Y CA -0.595 57.465 58.100 -0.067 0.000 1.007 152 Y CB -0.986 37.481 38.460 0.012 0.000 1.372 152 Y HN -0.297 nan 8.280 nan 0.000 0.563 153 D N 1.794 122.196 120.400 0.003 0.000 2.688 153 D HA 0.188 4.864 4.640 0.060 0.000 0.228 153 D C -1.085 175.282 176.300 0.112 0.000 1.116 153 D CA 0.736 54.861 54.000 0.209 0.000 1.023 153 D CB -0.699 40.264 40.800 0.271 0.000 1.100 153 D HN 0.584 nan 8.370 nan 0.000 0.487 154 H N -0.061 118.907 119.070 -0.169 0.000 3.086 154 H HA 0.242 4.826 4.556 0.047 0.000 0.353 154 H C -2.115 172.953 175.328 -0.433 0.000 1.134 154 H CA -1.245 54.564 56.048 -0.398 0.000 1.248 154 H CB 1.934 31.546 29.762 -0.250 0.000 1.878 154 H HN -0.124 nan 8.280 nan 0.000 0.527 155 P HA -0.243 nan 4.420 nan 0.000 0.216 155 P C 0.858 178.105 177.300 -0.088 0.000 1.153 155 P CA 1.625 64.403 63.100 -0.536 0.000 0.858 155 P CB 0.409 31.729 31.700 -0.634 0.000 0.789 156 H N -0.541 118.522 119.070 -0.011 0.000 2.389 156 H HA -0.020 4.578 4.556 0.070 0.000 0.299 156 H C 2.223 177.619 175.328 0.113 0.000 1.081 156 H CA 0.635 56.755 56.048 0.120 0.000 1.345 156 H CB -1.351 28.535 29.762 0.206 0.000 1.393 156 H HN -0.034 nan 8.280 nan 0.000 0.520 157 V N 1.731 121.825 119.914 0.301 0.000 2.270 157 V HA -0.238 3.918 4.120 0.060 0.000 0.245 157 V C 2.695 178.872 176.094 0.138 0.000 1.043 157 V CA 1.801 64.191 62.300 0.149 0.000 1.014 157 V CB -0.857 31.003 31.823 0.063 0.000 0.645 157 V HN 0.346 nan 8.190 nan 0.000 0.447 158 L N 1.027 122.324 121.223 0.123 0.000 2.083 158 L HA 0.019 4.395 4.340 0.060 0.000 0.209 158 L C 2.393 179.330 176.870 0.111 0.000 1.083 158 L CA 2.407 57.324 54.840 0.127 0.000 0.752 158 L CB -1.458 40.669 42.059 0.114 0.000 0.899 158 L HN 0.114 nan 8.230 nan 0.000 0.433 159 A N 0.746 123.620 122.820 0.090 0.000 1.902 159 A HA -0.009 4.347 4.320 0.060 0.000 0.217 159 A C 2.396 180.018 177.584 0.064 0.000 1.181 159 A CA 1.697 53.773 52.037 0.065 0.000 0.623 159 A CB -1.668 17.360 19.000 0.046 0.000 0.818 159 A HN 0.567 nan 8.150 nan 0.000 0.443 160 G N -0.908 107.938 108.800 0.077 0.000 2.418 160 G HA2 -0.192 3.804 3.960 0.060 0.000 0.217 160 G HA3 -0.192 3.804 3.960 0.060 0.000 0.217 160 G C 1.465 176.437 174.900 0.120 0.000 1.158 160 G CA 0.937 46.079 45.100 0.069 0.000 0.771 160 G HN 0.513 nan 8.290 nan 0.000 0.545 161 Q N 0.637 120.541 119.800 0.174 0.000 2.170 161 Q HA -0.064 4.312 4.340 0.060 0.000 0.203 161 Q C 2.654 178.734 176.000 0.134 0.000 0.976 161 Q CA 1.310 57.256 55.803 0.239 0.000 0.858 161 Q CB -1.035 27.870 28.738 0.279 0.000 0.907 161 Q HN 0.454 nan 8.270 nan 0.000 0.433 162 G N 1.440 110.309 108.800 0.116 0.000 2.498 162 G HA2 -0.223 3.773 3.960 0.060 0.000 0.219 162 G HA3 -0.223 3.773 3.960 0.060 0.000 0.219 162 G C 1.504 176.487 174.900 0.140 0.000 1.119 162 G CA 1.393 46.567 45.100 0.123 0.000 0.766 162 G HN 0.531 nan 8.290 nan 0.000 0.552 163 T N -1.389 113.235 114.554 0.116 0.000 3.007 163 T HA 0.241 4.627 4.350 0.060 0.000 0.270 163 T C 2.452 177.211 174.700 0.098 0.000 1.107 163 T CA 1.350 63.517 62.100 0.112 0.000 1.118 163 T CB -0.089 68.829 68.868 0.083 0.000 0.889 163 T HN 0.269 nan 8.240 nan 0.000 0.506 164 A N 1.938 124.809 122.820 0.085 0.000 1.855 164 A HA 0.406 4.762 4.320 0.060 0.000 0.215 164 A C 2.842 180.414 177.584 -0.021 0.000 1.191 164 A CA 1.589 53.653 52.037 0.045 0.000 0.613 164 A CB -1.427 17.599 19.000 0.043 0.000 0.829 164 A HN 0.701 nan 8.150 nan 0.000 0.442 165 A N -0.129 122.681 122.820 -0.016 0.000 1.933 165 A HA -0.168 4.188 4.320 0.060 0.000 0.218 165 A C 2.118 179.678 177.584 -0.040 0.000 1.175 165 A CA 2.056 54.032 52.037 -0.102 0.000 0.628 165 A CB -0.493 18.539 19.000 0.054 0.000 0.814 165 A HN 0.587 nan 8.150 nan 0.000 0.444 166 K N -0.032 120.461 120.400 0.155 0.000 2.020 166 K HA -0.240 4.116 4.320 0.060 0.000 0.212 166 K C 1.890 178.468 176.600 -0.036 0.000 1.050 166 K CA 1.970 58.385 56.287 0.212 0.000 0.929 166 K CB -0.259 32.447 32.500 0.343 0.000 0.714 166 K HN 0.607 nan 8.250 nan 0.000 0.443 167 E N 0.428 120.620 120.200 -0.014 0.000 2.110 167 E HA -0.212 4.174 4.350 0.060 0.000 0.193 167 E C 2.011 178.526 176.600 -0.142 0.000 0.988 167 E CA 1.137 57.508 56.400 -0.047 0.000 0.804 167 E CB -0.125 29.574 29.700 -0.003 0.000 0.745 167 E HN 0.225 nan 8.360 nan 0.000 0.458 168 L N 0.252 121.338 121.223 -0.228 0.000 1.994 168 L HA -0.165 4.211 4.340 0.060 0.000 0.208 168 L C 1.931 178.552 176.870 -0.416 0.000 1.071 168 L CA 1.734 56.370 54.840 -0.341 0.000 0.745 168 L CB -0.555 41.218 42.059 -0.477 0.000 0.892 168 L HN 0.078 nan 8.230 nan 0.000 0.431 169 F N 0.064 119.778 119.950 -0.394 0.000 2.171 169 F HA -0.181 4.381 4.527 0.059 0.000 0.300 169 F C 2.389 177.864 175.800 -0.543 0.000 1.090 169 F CA 1.328 58.990 58.000 -0.563 0.000 1.293 169 F CB -0.315 38.090 39.000 -0.991 0.000 1.013 169 F HN 0.211 nan 8.300 nan 0.000 0.486 170 E N -0.197 119.799 120.200 -0.339 0.000 2.274 170 E HA -0.208 4.178 4.350 0.060 0.000 0.194 170 E C 1.882 178.432 176.600 -0.084 0.000 0.996 170 E CA 0.953 57.266 56.400 -0.145 0.000 0.840 170 E CB -0.124 29.550 29.700 -0.042 0.000 0.772 170 E HN 0.522 nan 8.360 nan 0.000 0.491 171 E N 0.447 120.572 120.200 -0.125 0.000 2.166 171 E HA -0.080 4.306 4.350 0.060 0.000 0.192 171 E C 1.746 178.251 176.600 -0.159 0.000 0.967 171 E CA 0.924 57.260 56.400 -0.107 0.000 0.840 171 E CB 0.634 30.279 29.700 -0.092 0.000 0.795 171 E HN 0.196 nan 8.360 nan 0.000 0.470 172 V N -3.109 116.648 119.914 -0.261 0.000 3.477 172 V HA 0.509 4.665 4.120 0.060 0.000 0.297 172 V C 0.585 176.511 176.094 -0.281 0.000 1.433 172 V CA 0.247 62.301 62.300 -0.410 0.000 1.052 172 V CB 0.028 31.283 31.823 -0.948 0.000 0.895 172 V HN 0.289 nan 8.190 nan 0.000 0.438 173 G N 0.903 109.624 108.800 -0.132 0.000 2.728 173 G HA2 -0.103 3.893 3.960 0.060 0.000 0.294 173 G HA3 -0.103 3.893 3.960 0.060 0.000 0.294 173 G C -2.859 172.097 174.900 0.093 0.000 1.342 173 G CA -0.418 44.669 45.100 -0.020 0.000 0.866 173 G HN 0.494 nan 8.290 nan 0.000 0.534 174 P HA 0.474 nan 4.420 nan 0.000 0.268 174 P C -0.039 177.359 177.300 0.163 0.000 1.208 174 P CA 0.016 63.175 63.100 0.099 0.000 0.777 174 P CB 0.411 32.102 31.700 -0.015 0.000 0.875 175 L N 1.973 123.359 121.223 0.271 0.000 2.381 175 L HA 0.341 4.717 4.340 0.060 0.000 0.268 175 L C 1.110 178.076 176.870 0.160 0.000 0.997 175 L CA -0.634 54.339 54.840 0.223 0.000 0.818 175 L CB 1.833 44.042 42.059 0.251 0.000 1.310 175 L HN 0.283 nan 8.230 nan 0.000 0.416 176 D N 1.605 122.084 120.400 0.132 0.000 2.178 176 D HA -0.016 4.660 4.640 0.060 0.000 0.201 176 D C 0.411 176.751 176.300 0.067 0.000 0.980 176 D CA 1.163 55.218 54.000 0.092 0.000 0.842 176 D CB 0.448 41.314 40.800 0.110 0.000 0.948 176 D HN 0.541 nan 8.370 nan 0.000 0.472 177 A N 0.083 122.970 122.820 0.112 0.000 2.488 177 A HA 0.538 4.894 4.320 0.060 0.000 0.298 177 A C -1.746 175.890 177.584 0.086 0.000 1.044 177 A CA -0.611 51.445 52.037 0.032 0.000 0.693 177 A CB 1.761 20.861 19.000 0.166 0.000 1.272 177 A HN 0.063 nan 8.150 nan 0.000 0.402 178 L N 1.882 123.063 121.223 -0.069 0.000 2.376 178 L HA 0.842 5.218 4.340 0.060 0.000 0.275 178 L C -1.859 174.967 176.870 -0.074 0.000 0.987 178 L CA -0.362 54.492 54.840 0.023 0.000 0.828 178 L CB 0.920 43.010 42.059 0.052 0.000 1.249 178 L HN 0.534 nan 8.230 nan 0.000 0.409 179 F N 4.854 124.853 119.950 0.081 0.000 2.415 179 F HA 0.689 5.252 4.527 0.060 0.000 0.348 179 F C -0.084 175.744 175.800 0.046 0.000 1.119 179 F CA -0.551 57.517 58.000 0.114 0.000 1.069 179 F CB 1.832 40.910 39.000 0.131 0.000 1.124 179 F HN 0.145 nan 8.300 nan 0.000 0.472 180 V N 2.219 122.233 119.914 0.166 0.000 2.709 180 V HA 0.319 4.475 4.120 0.060 0.000 0.308 180 V C -0.408 175.720 176.094 0.056 0.000 1.062 180 V CA -1.290 61.047 62.300 0.063 0.000 0.901 180 V CB 1.643 33.458 31.823 -0.013 0.000 1.003 180 V HN 0.853 nan 8.190 nan 0.000 0.425 181 C N 4.793 124.109 119.300 0.027 0.000 2.662 181 C HA 0.497 4.993 4.460 0.060 0.000 0.420 181 C C 0.155 175.148 174.990 0.004 0.000 1.314 181 C CA -0.177 58.864 59.018 0.038 0.000 1.963 181 C CB -0.136 27.634 27.740 0.051 0.000 2.686 181 C HN 0.703 nan 8.230 nan 0.000 0.609 182 L N 2.919 124.152 121.223 0.017 0.000 2.404 182 L HA 0.713 5.089 4.340 0.060 0.000 0.272 182 L C 0.226 177.084 176.870 -0.020 0.000 0.980 182 L CA 0.445 55.280 54.840 -0.008 0.000 0.836 182 L CB 1.123 43.176 42.059 -0.011 0.000 1.238 182 L HN 0.815 nan 8.230 nan 0.000 0.408 183 G N 2.575 111.339 108.800 -0.060 0.000 2.560 183 G HA2 0.276 4.272 3.960 0.060 0.000 0.212 183 G HA3 0.276 4.272 3.960 0.060 0.000 0.212 183 G C 0.724 175.448 174.900 -0.295 0.000 2.038 183 G CA 0.285 45.316 45.100 -0.115 0.000 0.728 183 G HN 0.761 nan 8.290 nan 0.000 0.784 184 G N -0.589 107.813 108.800 -0.663 0.000 2.623 184 G HA2 0.369 4.365 3.960 0.060 0.000 0.214 184 G HA3 0.369 4.365 3.960 0.060 0.000 0.214 184 G C 1.211 175.782 174.900 -0.547 0.000 1.138 184 G CA 1.111 45.440 45.100 -1.284 0.000 0.794 184 G HN 1.908 nan 8.290 nan 0.000 0.535 185 G N -1.308 107.345 108.800 -0.246 0.000 2.184 185 G HA2 -0.106 3.890 3.960 0.060 0.000 0.206 185 G HA3 -0.106 3.890 3.960 0.060 0.000 0.206 185 G C 1.260 176.204 174.900 0.074 0.000 0.995 185 G CA 0.641 45.728 45.100 -0.022 0.000 0.651 185 G HN 0.912 nan 8.290 nan 0.000 0.511 186 G N 0.651 109.529 108.800 0.129 0.000 2.433 186 G HA2 0.105 4.101 3.960 0.060 0.000 0.216 186 G HA3 0.105 4.101 3.960 0.060 0.000 0.216 186 G C 1.753 176.731 174.900 0.131 0.000 1.186 186 G CA 1.670 46.891 45.100 0.201 0.000 0.779 186 G HN 1.027 nan 8.290 nan 0.000 0.543 187 L N 0.078 121.338 121.223 0.062 0.000 2.046 187 L HA 0.081 4.457 4.340 0.060 0.000 0.208 187 L C 2.526 179.339 176.870 -0.095 0.000 1.077 187 L CA 1.574 56.312 54.840 -0.169 0.000 0.747 187 L CB -0.562 41.121 42.059 -0.626 0.000 0.896 187 L HN 0.194 nan 8.230 nan 0.000 0.432 188 L N -0.669 120.525 121.223 -0.048 0.000 2.027 188 L HA -0.151 4.224 4.340 0.060 0.000 0.206 188 L C 2.749 179.634 176.870 0.026 0.000 1.074 188 L CA 2.169 56.998 54.840 -0.017 0.000 0.745 188 L CB -0.970 41.083 42.059 -0.010 0.000 0.898 188 L HN 0.591 nan 8.230 nan 0.000 0.433 189 S N -1.112 114.623 115.700 0.058 0.000 2.368 189 S HA -0.078 4.428 4.470 0.060 0.000 0.224 189 S C 2.128 176.782 174.600 0.090 0.000 1.029 189 S CA 0.804 59.054 58.200 0.083 0.000 0.988 189 S CB -1.640 61.630 63.200 0.116 0.000 0.838 189 S HN 0.475 nan 8.310 nan 0.000 0.462 190 G N 1.217 110.071 108.800 0.090 0.000 2.418 190 G HA2 -0.117 3.879 3.960 0.060 0.000 0.217 190 G HA3 -0.117 3.879 3.960 0.060 0.000 0.217 190 G C 1.606 176.578 174.900 0.120 0.000 1.158 190 G CA 0.972 46.135 45.100 0.104 0.000 0.771 190 G HN 0.580 nan 8.290 nan 0.000 0.545 191 S N 1.058 116.808 115.700 0.084 0.000 2.368 191 S HA 0.007 4.513 4.470 0.060 0.000 0.225 191 S C 2.782 177.473 174.600 0.152 0.000 1.030 191 S CA 1.125 59.389 58.200 0.107 0.000 0.999 191 S CB -0.349 62.870 63.200 0.032 0.000 0.844 191 S HN 0.577 nan 8.310 nan 0.000 0.459 192 A N 1.516 124.396 122.820 0.100 0.000 1.933 192 A HA -0.010 4.346 4.320 0.060 0.000 0.218 192 A C 2.097 179.746 177.584 0.108 0.000 1.175 192 A CA 1.097 53.184 52.037 0.082 0.000 0.628 192 A CB -0.715 18.314 19.000 0.047 0.000 0.814 192 A HN 0.451 nan 8.150 nan 0.000 0.444 193 L N -0.921 120.387 121.223 0.141 0.000 2.046 193 L HA -0.209 4.167 4.340 0.060 0.000 0.208 193 L C 3.106 180.131 176.870 0.259 0.000 1.077 193 L CA 1.168 56.116 54.840 0.180 0.000 0.747 193 L CB -0.571 41.604 42.059 0.193 0.000 0.896 193 L HN 0.451 nan 8.230 nan 0.000 0.432 194 A N -0.110 122.918 122.820 0.347 0.000 1.898 194 A HA -0.103 4.253 4.320 0.060 0.000 0.216 194 A C 2.533 180.299 177.584 0.303 0.000 1.181 194 A CA 1.523 53.843 52.037 0.473 0.000 0.620 194 A CB -0.641 18.701 19.000 0.569 0.000 0.819 194 A HN 0.388 nan 8.150 nan 0.000 0.442 195 A N -0.292 122.675 122.820 0.244 0.000 1.902 195 A HA -0.159 4.197 4.320 0.060 0.000 0.217 195 A C 2.101 179.580 177.584 -0.175 0.000 1.181 195 A CA 1.518 53.549 52.037 -0.009 0.000 0.623 195 A CB -0.422 18.669 19.000 0.152 0.000 0.818 195 A HN 0.349 nan 8.150 nan 0.000 0.443 196 R N -1.043 119.413 120.500 -0.073 0.000 2.237 196 R HA -0.076 4.300 4.340 0.060 0.000 0.219 196 R C 1.829 178.016 176.300 -0.188 0.000 1.080 196 R CA 1.526 57.558 56.100 -0.113 0.000 0.995 196 R CB -1.083 29.188 30.300 -0.050 0.000 0.875 196 R HN 0.872 nan 8.270 nan 0.000 0.462 197 H N -0.480 118.366 119.070 -0.372 0.000 2.329 197 H HA 0.039 4.631 4.556 0.060 0.000 0.306 197 H C 1.339 176.255 175.328 -0.687 0.000 1.062 197 H CA 1.506 57.164 56.048 -0.650 0.000 1.364 197 H CB -0.129 28.854 29.762 -1.299 0.000 1.409 197 H HN 0.051 nan 8.280 nan 0.000 0.519 198 F N -0.254 119.331 119.950 -0.609 0.000 2.416 198 F HA 0.333 4.895 4.527 0.059 0.000 0.296 198 F C 1.296 176.747 175.800 -0.582 0.000 1.099 198 F CA 0.663 58.274 58.000 -0.648 0.000 1.427 198 F CB 0.446 38.990 39.000 -0.759 0.000 1.079 198 F HN 0.264 nan 8.300 nan 0.000 0.536 199 A N 0.298 122.870 122.820 -0.414 0.000 3.370 199 A HA 0.352 4.708 4.320 0.060 0.000 0.295 199 A C -1.743 175.709 177.584 -0.219 0.000 1.030 199 A CA -0.863 51.000 52.037 -0.290 0.000 0.883 199 A CB -0.322 18.503 19.000 -0.292 0.000 1.191 199 A HN -0.049 nan 8.150 nan 0.000 0.507 200 P HA -0.177 nan 4.420 nan 0.000 0.218 200 P C 0.312 177.545 177.300 -0.111 0.000 1.146 200 P CA 1.293 64.301 63.100 -0.152 0.000 0.813 200 P CB 0.217 31.824 31.700 -0.155 0.000 0.778 201 N N -1.478 117.161 118.700 -0.102 0.000 2.214 201 N HA 0.085 4.861 4.740 0.060 0.000 0.214 201 N C 0.609 176.077 175.510 -0.070 0.000 1.132 201 N CA -0.058 52.947 53.050 -0.075 0.000 0.856 201 N CB 0.085 38.536 38.487 -0.061 0.000 1.020 201 N HN 0.208 nan 8.380 nan 0.000 0.509 202 C N 0.689 119.938 119.300 -0.086 0.000 2.555 202 C HA 0.386 4.882 4.460 0.060 0.000 0.364 202 C C 0.679 175.591 174.990 -0.130 0.000 2.249 202 C CA -0.620 58.351 59.018 -0.079 0.000 1.843 202 C CB 0.944 28.652 27.740 -0.054 0.000 1.954 202 C HN 0.243 nan 8.230 nan 0.000 0.458 203 E N 0.380 120.469 120.200 -0.185 0.000 2.195 203 E HA 0.575 4.960 4.350 0.060 0.000 0.271 203 E C -1.438 174.851 176.600 -0.518 0.000 0.923 203 E CA -0.192 55.961 56.400 -0.411 0.000 0.790 203 E CB 1.832 31.192 29.700 -0.566 0.000 1.155 203 E HN 0.337 nan 8.360 nan 0.000 0.402 204 V N 3.586 123.137 119.914 -0.605 0.000 2.483 204 V HA 0.365 4.521 4.120 0.060 0.000 0.297 204 V C -1.172 174.569 176.094 -0.588 0.000 1.027 204 V CA -0.746 61.279 62.300 -0.457 0.000 0.855 204 V CB 0.799 32.505 31.823 -0.196 0.000 0.995 204 V HN 0.554 nan 8.190 nan 0.000 0.424 205 Y N 2.094 122.199 120.300 -0.324 0.000 2.376 205 Y HA 0.737 5.322 4.550 0.059 0.000 0.340 205 Y C 0.793 176.568 175.900 -0.209 0.000 0.965 205 Y CA -0.804 57.090 58.100 -0.344 0.000 1.078 205 Y CB 2.372 40.484 38.460 -0.580 0.000 1.193 205 Y HN 0.711 nan 8.280 nan 0.000 0.452 206 G N 1.318 110.112 108.800 -0.010 0.000 2.410 206 G HA2 0.607 4.603 3.960 0.060 0.000 0.330 206 G HA3 0.607 4.603 3.960 0.060 0.000 0.330 206 G C -1.503 173.413 174.900 0.026 0.000 1.142 206 G CA -0.653 44.440 45.100 -0.011 0.000 0.902 206 G HN 0.427 nan 8.290 nan 0.000 0.491 207 V N 1.160 121.104 119.914 0.050 0.000 2.623 207 V HA 0.451 4.606 4.120 0.060 0.000 0.304 207 V C -0.479 175.639 176.094 0.040 0.000 1.054 207 V CA -0.786 61.550 62.300 0.060 0.000 0.882 207 V CB 1.593 33.486 31.823 0.116 0.000 1.002 207 V HN 0.863 nan 8.190 nan 0.000 0.424 208 E N 5.168 125.384 120.200 0.026 0.000 2.299 208 E HA 0.524 4.910 4.350 0.060 0.000 0.265 208 E C -2.740 173.874 176.600 0.025 0.000 0.911 208 E CA -2.164 54.250 56.400 0.023 0.000 0.789 208 E CB 2.795 32.504 29.700 0.015 0.000 1.246 208 E HN 0.431 nan 8.360 nan 0.000 0.427 209 P HA -0.043 nan 4.420 nan 0.000 0.275 209 P C 0.028 177.342 177.300 0.023 0.000 1.228 209 P CA 0.171 63.287 63.100 0.026 0.000 0.786 209 P CB 0.769 32.489 31.700 0.035 0.000 0.927 210 E N 2.452 122.662 120.200 0.017 0.000 2.130 210 E HA -0.234 4.152 4.350 0.060 0.000 0.196 210 E C 1.714 178.329 176.600 0.026 0.000 0.998 210 E CA 1.509 57.919 56.400 0.017 0.000 0.806 210 E CB -0.922 28.784 29.700 0.010 0.000 0.738 210 E HN 0.436 nan 8.360 nan 0.000 0.459 211 A N 1.430 124.270 122.820 0.033 0.000 2.067 211 A HA 0.031 4.387 4.320 0.060 0.000 0.219 211 A C 2.033 179.646 177.584 0.049 0.000 1.158 211 A CA 1.138 53.201 52.037 0.043 0.000 0.661 211 A CB -0.382 18.651 19.000 0.054 0.000 0.801 211 A HN 0.356 nan 8.150 nan 0.000 0.452 212 G N 0.472 109.298 108.800 0.044 0.000 4.804 212 G HA2 0.311 4.307 3.960 0.060 0.000 0.310 212 G HA3 0.311 4.307 3.960 0.060 0.000 0.310 212 G C 0.102 175.019 174.900 0.029 0.000 1.389 212 G CA 0.116 45.241 45.100 0.041 0.000 1.106 212 G HN 0.740 nan 8.290 nan 0.000 0.595 213 N N 0.227 118.944 118.700 0.029 0.000 2.410 213 N HA -0.011 4.765 4.740 0.060 0.000 0.231 213 N C 1.116 176.640 175.510 0.024 0.000 1.172 213 N CA 0.034 53.099 53.050 0.025 0.000 0.849 213 N CB 0.286 38.789 38.487 0.027 0.000 1.116 213 N HN 0.347 nan 8.380 nan 0.000 0.485 214 D N 0.507 120.916 120.400 0.015 0.000 2.144 214 D HA -0.183 4.492 4.640 0.060 0.000 0.199 214 D C 1.855 178.145 176.300 -0.016 0.000 0.984 214 D CA 1.367 55.365 54.000 -0.004 0.000 0.834 214 D CB -0.653 40.142 40.800 -0.007 0.000 0.955 214 D HN 0.422 nan 8.370 nan 0.000 0.465 215 G N 0.640 109.439 108.800 -0.001 0.000 2.418 215 G HA2 -0.333 3.663 3.960 0.060 0.000 0.217 215 G HA3 -0.333 3.663 3.960 0.060 0.000 0.217 215 G C 1.616 176.574 174.900 0.097 0.000 1.158 215 G CA 0.835 45.952 45.100 0.029 0.000 0.771 215 G HN 0.414 nan 8.290 nan 0.000 0.545 216 Q N -0.251 119.594 119.800 0.074 0.000 2.084 216 Q HA -0.148 4.228 4.340 0.060 0.000 0.202 216 Q C 2.642 178.738 176.000 0.160 0.000 0.978 216 Q CA 1.504 57.375 55.803 0.114 0.000 0.844 216 Q CB -0.156 28.621 28.738 0.064 0.000 0.898 216 Q HN 0.616 nan 8.270 nan 0.000 0.426 217 Q N -0.425 119.428 119.800 0.089 0.000 2.084 217 Q HA -0.129 4.247 4.340 0.060 0.000 0.202 217 Q C 2.283 178.323 176.000 0.066 0.000 0.978 217 Q CA 1.646 57.490 55.803 0.067 0.000 0.844 217 Q CB 0.028 28.782 28.738 0.027 0.000 0.898 217 Q HN 0.294 nan 8.270 nan 0.000 0.426 218 S N 0.710 116.423 115.700 0.021 0.000 2.368 218 S HA -0.156 4.350 4.470 0.060 0.000 0.225 218 S C 1.537 176.276 174.600 0.231 0.000 1.030 218 S CA 1.042 59.198 58.200 -0.074 0.000 0.999 218 S CB -0.382 62.566 63.200 -0.421 0.000 0.844 218 S HN 0.344 nan 8.310 nan 0.000 0.459 219 F N 3.013 123.091 119.950 0.214 0.000 2.126 219 F HA -0.141 4.421 4.527 0.057 0.000 0.299 219 F C 2.314 178.210 175.800 0.160 0.000 1.096 219 F CA 1.325 59.484 58.000 0.265 0.000 1.255 219 F CB -0.062 39.043 39.000 0.174 0.000 0.997 219 F HN 0.004 nan 8.300 nan 0.000 0.479 220 R N 0.406 121.014 120.500 0.181 0.000 2.073 220 R HA -0.094 4.282 4.340 0.060 0.000 0.229 220 R C 2.260 178.564 176.300 0.007 0.000 1.120 220 R CA 1.291 57.425 56.100 0.058 0.000 0.967 220 R CB -0.935 29.427 30.300 0.104 0.000 0.862 220 R HN 0.315 nan 8.270 nan 0.000 0.436 221 K N -0.441 119.984 120.400 0.043 0.000 2.062 221 K HA -0.083 4.273 4.320 0.060 0.000 0.205 221 K C 0.831 177.457 176.600 0.042 0.000 1.051 221 K CA 1.442 57.747 56.287 0.031 0.000 0.941 221 K CB 0.131 32.645 32.500 0.023 0.000 0.719 221 K HN 0.362 nan 8.250 nan 0.000 0.440 222 G N 0.312 109.180 108.800 0.113 0.000 2.179 222 G HA2 -0.224 3.772 3.960 0.060 0.000 0.220 222 G HA3 -0.224 3.772 3.960 0.060 0.000 0.220 222 G C -0.094 174.984 174.900 0.296 0.000 0.990 222 G CA 0.373 45.572 45.100 0.165 0.000 0.646 222 G HN 0.566 nan 8.290 nan 0.000 0.517 223 S N -0.823 114.983 115.700 0.177 0.000 2.618 223 S HA 0.771 5.277 4.470 0.060 0.000 0.277 223 S C -0.197 174.208 174.600 -0.324 0.000 1.138 223 S CA -0.988 57.240 58.200 0.046 0.000 0.844 223 S CB 2.016 65.233 63.200 0.028 0.000 1.127 223 S HN 0.683 nan 8.310 nan 0.000 0.474 224 I N 2.029 122.321 120.570 -0.463 0.000 2.598 224 I HA 0.179 4.385 4.170 0.060 0.000 0.284 224 I C -0.511 175.304 176.117 -0.504 0.000 1.140 224 I CA -0.303 60.613 61.300 -0.640 0.000 1.420 224 I CB 0.615 38.288 38.000 -0.544 0.000 1.387 224 I HN 0.377 nan 8.210 nan 0.000 0.553 225 V N 6.697 126.339 119.914 -0.454 0.000 2.472 225 V HA 0.264 4.420 4.120 0.060 0.000 0.290 225 V C -0.431 175.453 176.094 -0.351 0.000 1.037 225 V CA -0.647 61.490 62.300 -0.271 0.000 0.908 225 V CB 1.375 33.130 31.823 -0.114 0.000 0.985 225 V HN 0.589 nan 8.190 nan 0.000 0.454 226 H N 4.453 123.515 119.070 -0.014 0.000 2.457 226 H HA 0.764 5.351 4.556 0.052 0.000 0.335 226 H C -0.055 175.302 175.328 0.048 0.000 1.115 226 H CA -0.544 55.529 56.048 0.042 0.000 1.219 226 H CB 1.419 31.186 29.762 0.009 0.000 1.471 226 H HN 0.712 nan 8.280 nan 0.000 0.491 227 I N -1.715 118.959 120.570 0.172 0.000 3.042 227 I HA 0.531 4.737 4.170 0.060 0.000 0.310 227 I C -0.716 175.475 176.117 0.123 0.000 1.117 227 I CA -1.287 60.085 61.300 0.119 0.000 1.003 227 I CB 2.355 40.404 38.000 0.083 0.000 1.228 227 I HN 0.262 nan 8.210 nan 0.000 0.443 228 D N 2.295 122.759 120.400 0.106 0.000 2.362 228 D HA 0.130 4.806 4.640 0.060 0.000 0.242 228 D C -0.109 176.265 176.300 0.124 0.000 1.132 228 D CA 0.181 54.249 54.000 0.114 0.000 0.907 228 D CB 1.130 41.995 40.800 0.109 0.000 1.195 228 D HN 0.571 nan 8.370 nan 0.000 0.429 229 T N 3.666 118.302 114.554 0.137 0.000 2.822 229 T HA 0.107 4.493 4.350 0.060 0.000 0.288 229 T C -1.949 172.870 174.700 0.198 0.000 0.991 229 T CA -0.653 61.520 62.100 0.121 0.000 1.176 229 T CB 0.277 69.159 68.868 0.024 0.000 0.951 229 T HN 0.239 nan 8.240 nan 0.000 0.526 230 P HA 0.355 nan 4.420 nan 0.000 0.278 230 P C -0.775 176.659 177.300 0.223 0.000 1.238 230 P CA -0.808 62.386 63.100 0.156 0.000 0.794 230 P CB 0.879 32.640 31.700 0.100 0.000 0.955 231 K N 1.243 121.757 120.400 0.190 0.000 2.267 231 K HA 0.556 4.912 4.320 0.060 0.000 0.282 231 K C 0.136 176.813 176.600 0.129 0.000 1.078 231 K CA 0.047 56.444 56.287 0.183 0.000 0.903 231 K CB 0.311 32.865 32.500 0.090 0.000 1.111 231 K HN 0.459 nan 8.250 nan 0.000 0.475 232 T N 1.180 115.818 114.554 0.140 0.000 2.885 232 T HA 0.264 4.649 4.350 0.060 0.000 0.322 232 T C 0.677 175.445 174.700 0.113 0.000 1.387 232 T CA -0.889 61.271 62.100 0.101 0.000 1.041 232 T CB 0.511 69.426 68.868 0.078 0.000 1.287 232 T HN 0.491 nan 8.240 nan 0.000 0.491 233 I N 1.182 121.802 120.570 0.085 0.000 3.176 233 I HA 0.426 4.632 4.170 0.060 0.000 0.275 233 I C 1.274 177.440 176.117 0.080 0.000 1.298 233 I CA 0.306 61.666 61.300 0.100 0.000 1.445 233 I CB -0.332 37.668 38.000 0.001 0.000 1.075 233 I HN 0.527 nan 8.210 nan 0.000 0.482 234 A N 3.353 126.211 122.820 0.063 0.000 2.990 234 A HA 0.053 4.409 4.320 0.060 0.000 0.282 234 A C 1.363 179.002 177.584 0.091 0.000 1.688 234 A CA -0.067 52.012 52.037 0.070 0.000 1.391 234 A CB -0.826 18.208 19.000 0.057 0.000 1.112 234 A HN 0.630 nan 8.150 nan 0.000 0.588 235 D N 1.420 121.885 120.400 0.109 0.000 2.351 235 D HA -0.122 4.554 4.640 0.060 0.000 0.216 235 D C 1.040 177.399 176.300 0.098 0.000 0.968 235 D CA 1.240 55.304 54.000 0.106 0.000 0.899 235 D CB 0.054 40.924 40.800 0.116 0.000 0.907 235 D HN 0.454 nan 8.370 nan 0.000 0.514 236 G N -0.360 108.503 108.800 0.105 0.000 3.337 236 G HA2 0.390 4.385 3.960 0.060 0.000 0.246 236 G HA3 0.390 4.385 3.960 0.060 0.000 0.246 236 G C 0.911 175.873 174.900 0.103 0.000 1.131 236 G CA 0.218 45.388 45.100 0.116 0.000 0.773 236 G HN 0.415 nan 8.290 nan 0.000 0.544 237 A N -0.256 122.612 122.820 0.080 0.000 2.605 237 A HA 0.392 4.748 4.320 0.060 0.000 0.292 237 A C 0.979 178.587 177.584 0.039 0.000 1.055 237 A CA -0.238 51.829 52.037 0.050 0.000 0.969 237 A CB 0.204 19.234 19.000 0.051 0.000 1.236 237 A HN 0.250 nan 8.150 nan 0.000 0.534 238 Q N 1.392 121.221 119.800 0.049 0.000 2.239 238 Q HA 0.069 4.445 4.340 0.060 0.000 0.219 238 Q C 0.030 176.045 176.000 0.024 0.000 0.901 238 Q CA 0.097 55.924 55.803 0.039 0.000 0.949 238 Q CB 0.016 28.770 28.738 0.027 0.000 1.038 238 Q HN 0.716 nan 8.270 nan 0.000 0.458 239 T N -2.067 112.493 114.554 0.011 0.000 2.926 239 T HA 0.025 4.411 4.350 0.060 0.000 0.307 239 T C 0.961 175.651 174.700 -0.017 0.000 1.059 239 T CA -0.245 61.847 62.100 -0.012 0.000 1.122 239 T CB 1.172 69.980 68.868 -0.101 0.000 0.972 239 T HN 0.241 nan 8.240 nan 0.000 0.545 240 Q N 0.960 120.747 119.800 -0.022 0.000 2.331 240 Q HA 0.075 4.451 4.340 0.060 0.000 0.203 240 Q C 0.171 176.232 176.000 0.103 0.000 0.944 240 Q CA 0.857 56.695 55.803 0.058 0.000 0.892 240 Q CB 0.016 28.833 28.738 0.133 0.000 0.983 240 Q HN 1.010 nan 8.270 nan 0.000 0.482 241 H N -3.700 115.382 119.070 0.019 0.000 2.987 241 H HA 0.376 4.960 4.556 0.046 0.000 0.316 241 H C -1.290 174.009 175.328 -0.048 0.000 1.380 241 H CA -0.951 55.050 56.048 -0.078 0.000 1.160 241 H CB 0.114 29.772 29.762 -0.173 0.000 1.865 241 H HN -0.149 nan 8.280 nan 0.000 0.521 242 L N 1.217 122.477 121.223 0.061 0.000 2.453 242 L HA 0.468 4.843 4.340 0.060 0.000 0.261 242 L C 1.384 178.424 176.870 0.283 0.000 1.179 242 L CA -0.020 54.859 54.840 0.065 0.000 0.813 242 L CB 0.549 42.637 42.059 0.048 0.000 1.110 242 L HN 0.946 nan 8.230 nan 0.000 0.466 243 G N 0.274 109.270 108.800 0.328 0.000 2.634 243 G HA2 0.039 4.035 3.960 0.060 0.000 0.255 243 G HA3 0.039 4.035 3.960 0.060 0.000 0.255 243 G C 0.561 175.676 174.900 0.357 0.000 1.205 243 G CA -0.474 44.898 45.100 0.453 0.000 0.884 243 G HN 0.750 nan 8.290 nan 0.000 0.549 244 N N -0.488 118.393 118.700 0.302 0.000 2.207 244 N HA -0.094 4.682 4.740 0.060 0.000 0.182 244 N C 1.848 177.449 175.510 0.151 0.000 1.020 244 N CA 1.092 54.255 53.050 0.187 0.000 0.858 244 N CB -0.177 38.339 38.487 0.048 0.000 0.991 244 N HN 0.622 nan 8.380 nan 0.000 0.427 245 Y N 1.691 122.085 120.300 0.156 0.000 2.163 245 Y HA -0.181 4.390 4.550 0.035 0.000 0.288 245 Y C 2.986 178.964 175.900 0.130 0.000 1.136 245 Y CA 1.771 59.936 58.100 0.109 0.000 1.147 245 Y CB -0.843 37.660 38.460 0.073 0.000 0.987 245 Y HN 0.190 nan 8.280 nan 0.000 0.509 246 T N -2.038 112.728 114.554 0.354 0.000 2.708 246 T HA -0.275 4.111 4.350 0.060 0.000 0.266 246 T C 1.798 176.650 174.700 0.255 0.000 1.037 246 T CA 1.335 63.596 62.100 0.269 0.000 1.146 246 T CB -1.045 67.978 68.868 0.258 0.000 0.865 246 T HN 0.275 nan 8.240 nan 0.000 0.435 247 F N 2.437 122.465 119.950 0.130 0.000 2.171 247 F HA 0.040 4.599 4.527 0.054 0.000 0.300 247 F C 2.517 178.372 175.800 0.091 0.000 1.090 247 F CA 0.878 58.942 58.000 0.105 0.000 1.293 247 F CB -0.776 38.277 39.000 0.088 0.000 1.013 247 F HN 0.152 nan 8.300 nan 0.000 0.486 248 S N 0.761 116.456 115.700 -0.008 0.000 2.383 248 S HA -0.190 4.315 4.470 0.060 0.000 0.229 248 S C 2.162 176.692 174.600 -0.116 0.000 1.030 248 S CA 1.773 59.898 58.200 -0.124 0.000 1.002 248 S CB -0.443 62.742 63.200 -0.025 0.000 0.829 248 S HN 0.431 nan 8.310 nan 0.000 0.467 249 I N 0.657 121.218 120.570 -0.015 0.000 2.339 249 I HA -0.061 4.145 4.170 0.060 0.000 0.245 249 I C 1.971 178.086 176.117 -0.003 0.000 1.096 249 I CA 0.842 62.148 61.300 0.010 0.000 1.408 249 I CB -0.301 37.741 38.000 0.070 0.000 1.092 249 I HN 0.214 nan 8.210 nan 0.000 0.423 250 I N 1.132 121.712 120.570 0.018 0.000 2.208 250 I HA -0.343 3.863 4.170 0.060 0.000 0.245 250 I C 2.612 178.783 176.117 0.090 0.000 1.097 250 I CA 1.526 62.867 61.300 0.069 0.000 1.363 250 I CB -0.372 37.722 38.000 0.157 0.000 1.051 250 I HN 0.207 nan 8.210 nan 0.000 0.413 251 K N 1.087 121.392 120.400 -0.157 0.000 2.152 251 K HA -0.212 4.144 4.320 0.060 0.000 0.206 251 K C 1.768 178.309 176.600 -0.099 0.000 1.048 251 K CA 1.663 57.806 56.287 -0.240 0.000 0.933 251 K CB 0.083 32.160 32.500 -0.706 0.000 0.721 251 K HN 0.428 nan 8.250 nan 0.000 0.447 252 E N -0.468 119.687 120.200 -0.076 0.000 2.166 252 E HA -0.015 4.371 4.350 0.060 0.000 0.192 252 E C 1.091 177.695 176.600 0.007 0.000 0.967 252 E CA 0.586 56.961 56.400 -0.041 0.000 0.840 252 E CB 0.386 30.055 29.700 -0.051 0.000 0.795 252 E HN 0.165 nan 8.360 nan 0.000 0.470 253 K N 0.698 121.113 120.400 0.024 0.000 2.387 253 K HA 0.219 4.575 4.320 0.060 0.000 0.203 253 K C -0.520 176.090 176.600 0.017 0.000 1.030 253 K CA -0.061 56.238 56.287 0.019 0.000 1.099 253 K CB 1.625 34.135 32.500 0.016 0.000 0.863 253 K HN -0.125 nan 8.250 nan 0.000 0.529 254 V N 1.478 121.430 119.914 0.064 0.000 2.555 254 V HA 0.090 4.245 4.120 0.060 0.000 0.302 254 V C 0.451 176.575 176.094 0.050 0.000 1.038 254 V CA -0.580 61.712 62.300 -0.012 0.000 0.887 254 V CB 1.894 33.669 31.823 -0.080 0.000 0.991 254 V HN 0.136 nan 8.190 nan 0.000 0.434 255 D N 1.622 121.974 120.400 -0.081 0.000 2.183 255 D HA 0.072 4.748 4.640 0.060 0.000 0.205 255 D C 0.114 176.477 176.300 0.106 0.000 0.962 255 D CA 1.136 55.154 54.000 0.028 0.000 0.849 255 D CB 0.681 41.397 40.800 -0.140 0.000 0.978 255 D HN 0.619 nan 8.370 nan 0.000 0.488 256 D N -0.956 119.378 120.400 -0.111 0.000 2.648 256 D HA 0.239 4.914 4.640 0.060 0.000 0.244 256 D C -1.761 174.349 176.300 -0.318 0.000 1.244 256 D CA -0.560 53.331 54.000 -0.182 0.000 0.772 256 D CB 1.786 42.681 40.800 0.158 0.000 1.379 256 D HN -0.308 nan 8.370 nan 0.000 0.428 257 I N 2.557 122.922 120.570 -0.341 0.000 2.436 257 I HA 0.426 4.632 4.170 0.060 0.000 0.289 257 I C -0.113 175.956 176.117 -0.079 0.000 1.010 257 I CA -0.479 60.698 61.300 -0.205 0.000 1.098 257 I CB 1.036 38.916 38.000 -0.200 0.000 1.266 257 I HN 0.377 nan 8.210 nan 0.000 0.434 258 L N 4.907 126.102 121.223 -0.048 0.000 2.304 258 L HA 0.771 5.147 4.340 0.060 0.000 0.268 258 L C 0.399 177.265 176.870 -0.006 0.000 1.010 258 L CA -0.642 54.179 54.840 -0.032 0.000 0.813 258 L CB 2.104 44.138 42.059 -0.041 0.000 1.315 258 L HN 0.672 nan 8.230 nan 0.000 0.445 259 T N -1.307 113.242 114.554 -0.008 0.000 2.896 259 T HA 0.780 5.166 4.350 0.060 0.000 0.297 259 T C -0.724 173.968 174.700 -0.013 0.000 1.108 259 T CA -0.724 61.375 62.100 -0.001 0.000 1.004 259 T CB 1.951 70.820 68.868 0.003 0.000 1.159 259 T HN 0.601 nan 8.240 nan 0.000 0.499 260 V N -1.061 118.847 119.914 -0.010 0.000 3.114 260 V HA 0.927 5.083 4.120 0.060 0.000 0.308 260 V C 0.049 176.132 176.094 -0.019 0.000 1.168 260 V CA -0.787 61.497 62.300 -0.026 0.000 1.015 260 V CB 1.403 33.206 31.823 -0.034 0.000 1.050 260 V HN 1.390 nan 8.190 nan 0.000 0.433 261 S N 0.241 115.924 115.700 -0.028 0.000 2.652 261 S HA 0.369 4.875 4.470 0.060 0.000 0.270 261 S C 0.435 175.019 174.600 -0.026 0.000 1.243 261 S CA 0.042 58.230 58.200 -0.020 0.000 0.999 261 S CB 1.236 64.422 63.200 -0.023 0.000 0.973 261 S HN 0.795 nan 8.310 nan 0.000 0.544 262 D N 0.568 120.956 120.400 -0.021 0.000 2.178 262 D HA -0.081 4.595 4.640 0.060 0.000 0.201 262 D C 1.707 177.973 176.300 -0.057 0.000 0.980 262 D CA 1.326 55.303 54.000 -0.039 0.000 0.842 262 D CB -0.275 40.513 40.800 -0.020 0.000 0.948 262 D HN 0.853 nan 8.370 nan 0.000 0.472 263 E N 0.621 120.797 120.200 -0.039 0.000 2.077 263 E HA -0.186 4.200 4.350 0.060 0.000 0.193 263 E C 1.654 178.222 176.600 -0.053 0.000 0.989 263 E CA 0.953 57.329 56.400 -0.040 0.000 0.800 263 E CB 0.139 29.822 29.700 -0.028 0.000 0.746 263 E HN 0.301 nan 8.360 nan 0.000 0.452 264 E N 0.141 120.307 120.200 -0.057 0.000 2.150 264 E HA -0.147 4.239 4.350 0.060 0.000 0.193 264 E C 2.211 178.771 176.600 -0.067 0.000 0.985 264 E CA 0.704 57.060 56.400 -0.074 0.000 0.814 264 E CB 0.037 29.687 29.700 -0.084 0.000 0.752 264 E HN 0.328 nan 8.360 nan 0.000 0.466 265 L N 0.604 121.793 121.223 -0.057 0.000 2.046 265 L HA -0.181 4.195 4.340 0.060 0.000 0.208 265 L C 2.410 179.248 176.870 -0.054 0.000 1.077 265 L CA 0.953 55.768 54.840 -0.042 0.000 0.747 265 L CB -0.329 41.693 42.059 -0.061 0.000 0.896 265 L HN 0.179 nan 8.230 nan 0.000 0.432 266 I N -0.038 120.471 120.570 -0.103 0.000 2.226 266 I HA -0.315 3.891 4.170 0.060 0.000 0.245 266 I C 2.123 178.229 176.117 -0.019 0.000 1.100 266 I CA 1.590 62.829 61.300 -0.103 0.000 1.374 266 I CB -0.282 37.654 38.000 -0.107 0.000 1.057 266 I HN 0.293 nan 8.210 nan 0.000 0.413 267 D N -0.068 120.320 120.400 -0.020 0.000 2.144 267 D HA -0.225 4.451 4.640 0.060 0.000 0.199 267 D C 2.306 178.635 176.300 0.049 0.000 0.984 267 D CA 1.055 55.057 54.000 0.004 0.000 0.834 267 D CB 0.001 40.781 40.800 -0.033 0.000 0.955 267 D HN 0.386 nan 8.370 nan 0.000 0.465 268 C N -0.338 118.978 119.300 0.027 0.000 2.446 268 C HA 0.040 4.536 4.460 0.060 0.000 0.277 268 C C 2.614 177.730 174.990 0.209 0.000 1.275 268 C CA 0.404 59.466 59.018 0.074 0.000 1.727 268 C CB -1.446 26.331 27.740 0.061 0.000 2.010 268 C HN 0.515 nan 8.230 nan 0.000 0.486 269 L N 0.925 122.279 121.223 0.218 0.000 2.046 269 L HA -0.156 4.220 4.340 0.060 0.000 0.208 269 L C 2.631 179.653 176.870 0.253 0.000 1.077 269 L CA 1.918 56.941 54.840 0.304 0.000 0.747 269 L CB -0.538 41.640 42.059 0.198 0.000 0.896 269 L HN 0.337 nan 8.230 nan 0.000 0.432 270 K N -0.915 119.574 120.400 0.148 0.000 2.097 270 K HA -0.198 4.157 4.320 0.060 0.000 0.205 270 K C 1.954 178.630 176.600 0.126 0.000 1.050 270 K CA 1.720 58.064 56.287 0.095 0.000 0.938 270 K CB -0.336 32.197 32.500 0.054 0.000 0.718 270 K HN 0.257 nan 8.250 nan 0.000 0.442 271 F N 0.575 120.542 119.950 0.030 0.000 2.102 271 F HA -0.251 4.311 4.527 0.060 0.000 0.298 271 F C 1.873 177.679 175.800 0.010 0.000 1.105 271 F CA 1.437 59.438 58.000 0.003 0.000 1.239 271 F CB -0.215 38.783 39.000 -0.003 0.000 0.991 271 F HN -0.032 nan 8.300 nan 0.000 0.474 272 Y N 0.380 120.804 120.300 0.207 0.000 2.165 272 Y HA -0.227 4.359 4.550 0.060 0.000 0.286 272 Y C 2.592 178.458 175.900 -0.057 0.000 1.155 272 Y CA 1.228 59.342 58.100 0.024 0.000 1.164 272 Y CB -1.422 37.085 38.460 0.078 0.000 0.978 272 Y HN 0.170 nan 8.280 nan 0.000 0.513 273 A N -0.424 122.510 122.820 0.190 0.000 1.855 273 A HA -0.051 4.305 4.320 0.060 0.000 0.215 273 A C 2.458 180.042 177.584 -0.000 0.000 1.191 273 A CA 1.909 54.021 52.037 0.125 0.000 0.613 273 A CB -1.241 17.853 19.000 0.157 0.000 0.829 273 A HN 0.375 nan 8.150 nan 0.000 0.442 274 A N -1.007 121.770 122.820 -0.071 0.000 1.897 274 A HA -0.047 4.309 4.320 0.060 0.000 0.215 274 A C 2.189 179.635 177.584 -0.231 0.000 1.181 274 A CA 1.387 53.346 52.037 -0.130 0.000 0.620 274 A CB -0.249 18.678 19.000 -0.121 0.000 0.821 274 A HN 0.351 nan 8.150 nan 0.000 0.443 275 R N -1.332 118.900 120.500 -0.447 0.000 2.206 275 R HA 0.316 4.692 4.340 0.060 0.000 0.198 275 R C 1.507 177.587 176.300 -0.367 0.000 0.986 275 R CA 0.830 56.611 56.100 -0.531 0.000 1.029 275 R CB -0.436 29.204 30.300 -1.100 0.000 0.966 275 R HN 0.565 nan 8.270 nan 0.000 0.487 276 M N 0.088 119.510 119.600 -0.298 0.000 2.337 276 M HA 0.152 4.668 4.480 0.060 0.000 0.256 276 M C -0.323 175.929 176.300 -0.079 0.000 1.075 276 M CA -0.022 55.171 55.300 -0.179 0.000 1.024 276 M CB 0.515 33.005 32.600 -0.183 0.000 1.429 276 M HN -0.241 nan 8.290 nan 0.000 0.497 277 K N 1.350 121.720 120.400 -0.050 0.000 3.129 277 K HA -0.135 4.221 4.320 0.060 0.000 0.273 277 K C -0.638 175.994 176.600 0.053 0.000 1.123 277 K CA 0.732 57.021 56.287 0.004 0.000 0.800 277 K CB -2.223 30.273 32.500 -0.006 0.000 1.238 277 K HN 0.718 nan 8.250 nan 0.000 0.492 278 I N -4.252 116.350 120.570 0.054 0.000 2.689 278 I HA 0.626 4.832 4.170 0.060 0.000 0.299 278 I C -0.035 176.106 176.117 0.040 0.000 1.059 278 I CA -1.578 59.751 61.300 0.048 0.000 1.055 278 I CB 2.256 40.206 38.000 -0.083 0.000 1.243 278 I HN -0.254 nan 8.210 nan 0.000 0.425 279 V N 5.350 125.263 119.914 -0.003 0.000 2.432 279 V HA 0.447 4.603 4.120 0.060 0.000 0.275 279 V C 0.055 176.059 176.094 -0.149 0.000 1.043 279 V CA -0.374 61.871 62.300 -0.090 0.000 0.925 279 V CB 1.357 33.018 31.823 -0.271 0.000 0.985 279 V HN 0.552 nan 8.190 nan 0.000 0.466 280 V N 5.096 124.978 119.914 -0.054 0.000 2.638 280 V HA 0.395 4.551 4.120 0.060 0.000 0.306 280 V C 0.005 176.148 176.094 0.083 0.000 1.052 280 V CA -0.925 61.334 62.300 -0.068 0.000 0.885 280 V CB 2.071 33.782 31.823 -0.185 0.000 0.999 280 V HN 1.015 nan 8.190 nan 0.000 0.424 281 E N 5.013 125.247 120.200 0.058 0.000 2.374 281 E HA 0.271 4.657 4.350 0.060 0.000 0.260 281 E C -2.115 174.568 176.600 0.138 0.000 1.101 281 E CA -1.503 54.974 56.400 0.129 0.000 0.907 281 E CB 0.672 30.434 29.700 0.103 0.000 1.014 281 E HN 0.309 nan 8.360 nan 0.000 0.427 282 P HA -0.231 nan 4.420 nan 0.000 0.217 282 P C 1.076 178.420 177.300 0.074 0.000 1.158 282 P CA 1.861 64.983 63.100 0.036 0.000 0.887 282 P CB -0.050 31.615 31.700 -0.059 0.000 0.792 283 T N -1.481 113.129 114.554 0.094 0.000 2.833 283 T HA -0.085 4.301 4.350 0.060 0.000 0.269 283 T C 1.895 176.669 174.700 0.123 0.000 1.054 283 T CA 1.615 63.777 62.100 0.105 0.000 1.135 283 T CB -1.193 67.747 68.868 0.119 0.000 0.869 283 T HN 0.230 nan 8.240 nan 0.000 0.466 284 G N -0.428 108.448 108.800 0.126 0.000 2.848 284 G HA2 -0.073 3.923 3.960 0.060 0.000 0.208 284 G HA3 -0.073 3.923 3.960 0.060 0.000 0.208 284 G C 1.326 176.336 174.900 0.183 0.000 1.152 284 G CA 0.236 45.410 45.100 0.124 0.000 0.789 284 G HN 0.526 nan 8.290 nan 0.000 0.531 285 C N 0.069 119.499 119.300 0.217 0.000 2.799 285 C HA 0.347 4.843 4.460 0.060 0.000 0.267 285 C C 2.594 177.719 174.990 0.226 0.000 1.257 285 C CA -0.446 58.765 59.018 0.322 0.000 1.702 285 C CB -0.849 27.053 27.740 0.271 0.000 1.934 285 C HN 0.445 nan 8.230 nan 0.000 0.594 286 L N 1.743 123.062 121.223 0.160 0.000 1.989 286 L HA -0.191 4.185 4.340 0.060 0.000 0.211 286 L C 2.821 179.773 176.870 0.137 0.000 1.071 286 L CA 2.248 57.158 54.840 0.116 0.000 0.749 286 L CB -0.776 41.342 42.059 0.097 0.000 0.890 286 L HN 0.481 nan 8.230 nan 0.000 0.431 287 S N -0.127 115.687 115.700 0.190 0.000 2.359 287 S HA -0.283 4.223 4.470 0.060 0.000 0.223 287 S C 1.978 176.666 174.600 0.147 0.000 1.039 287 S CA 1.467 59.807 58.200 0.233 0.000 1.042 287 S CB -1.068 62.285 63.200 0.254 0.000 0.915 287 S HN 0.343 nan 8.310 nan 0.000 0.439 288 F N 3.249 123.221 119.950 0.037 0.000 2.186 288 F HA 0.237 4.800 4.527 0.059 0.000 0.299 288 F C 2.569 178.288 175.800 -0.134 0.000 1.090 288 F CA 0.275 58.236 58.000 -0.064 0.000 1.307 288 F CB -1.148 37.889 39.000 0.062 0.000 1.019 288 F HN 0.292 nan 8.300 nan 0.000 0.489 289 A N 0.422 123.148 122.820 -0.156 0.000 1.908 289 A HA -0.095 4.261 4.320 0.060 0.000 0.218 289 A C 2.468 179.892 177.584 -0.267 0.000 1.181 289 A CA 2.074 53.949 52.037 -0.270 0.000 0.627 289 A CB -1.542 17.394 19.000 -0.107 0.000 0.818 289 A HN 0.460 nan 8.150 nan 0.000 0.445 290 A N -0.350 122.373 122.820 -0.163 0.000 1.930 290 A HA 0.223 4.579 4.320 0.060 0.000 0.217 290 A C 2.499 179.916 177.584 -0.278 0.000 1.175 290 A CA 1.914 53.880 52.037 -0.120 0.000 0.627 290 A CB -0.973 18.076 19.000 0.083 0.000 0.815 290 A HN 1.051 nan 8.150 nan 0.000 0.443 291 A N 0.130 122.571 122.820 -0.631 0.000 1.902 291 A HA -0.188 4.168 4.320 0.060 0.000 0.217 291 A C 2.237 179.578 177.584 -0.404 0.000 1.181 291 A CA 1.580 53.102 52.037 -0.857 0.000 0.623 291 A CB -0.489 17.957 19.000 -0.923 0.000 0.818 291 A HN 0.563 nan 8.150 nan 0.000 0.443 292 R N -0.507 119.735 120.500 -0.430 0.000 2.081 292 R HA -0.088 4.288 4.340 0.060 0.000 0.235 292 R C 2.429 178.466 176.300 -0.438 0.000 1.131 292 R CA 1.217 57.024 56.100 -0.488 0.000 0.960 292 R CB -0.514 29.423 30.300 -0.605 0.000 0.856 292 R HN 0.506 nan 8.270 nan 0.000 0.436 293 A N 1.792 124.414 122.820 -0.330 0.000 1.972 293 A HA -0.133 4.223 4.320 0.060 0.000 0.219 293 A C 1.904 179.357 177.584 -0.218 0.000 1.169 293 A CA 1.469 53.363 52.037 -0.239 0.000 0.635 293 A CB -0.380 18.514 19.000 -0.176 0.000 0.810 293 A HN 0.447 nan 8.150 nan 0.000 0.446 294 M N -0.946 118.521 119.600 -0.223 0.000 2.778 294 M HA 0.306 4.822 4.480 0.060 0.000 0.359 294 M C 0.763 176.938 176.300 -0.207 0.000 1.216 294 M CA 0.039 55.239 55.300 -0.167 0.000 0.935 294 M CB 0.254 32.797 32.600 -0.096 0.000 1.330 294 M HN 0.265 nan 8.290 nan 0.000 0.516 295 K N -0.464 119.700 120.400 -0.392 0.000 2.152 295 K HA -0.105 4.251 4.320 0.060 0.000 0.206 295 K C 1.089 177.511 176.600 -0.297 0.000 1.048 295 K CA 1.463 57.405 56.287 -0.575 0.000 0.933 295 K CB -0.346 31.556 32.500 -0.997 0.000 0.721 295 K HN 0.313 nan 8.250 nan 0.000 0.447 296 E N 1.525 121.602 120.200 -0.205 0.000 2.160 296 E HA -0.171 4.215 4.350 0.060 0.000 0.195 296 E C 1.738 178.304 176.600 -0.056 0.000 0.991 296 E CA 1.146 57.477 56.400 -0.115 0.000 0.810 296 E CB -0.049 29.595 29.700 -0.093 0.000 0.742 296 E HN 0.485 nan 8.360 nan 0.000 0.466 297 K N 0.520 120.897 120.400 -0.038 0.000 2.418 297 K HA 0.028 4.384 4.320 0.060 0.000 0.195 297 K C 1.533 178.173 176.600 0.068 0.000 1.035 297 K CA 0.166 56.465 56.287 0.022 0.000 1.003 297 K CB 0.179 32.702 32.500 0.037 0.000 0.793 297 K HN 0.094 nan 8.250 nan 0.000 0.494 298 L N 0.725 121.983 121.223 0.057 0.000 2.607 298 L HA 0.164 4.540 4.340 0.060 0.000 0.228 298 L C 0.240 177.178 176.870 0.115 0.000 1.123 298 L CA -0.204 54.715 54.840 0.132 0.000 0.890 298 L CB 0.042 42.223 42.059 0.203 0.000 1.103 298 L HN -0.071 nan 8.230 nan 0.000 0.468 299 K N 1.830 122.265 120.400 0.059 0.000 2.489 299 K HA -0.047 4.309 4.320 0.060 0.000 0.278 299 K C 0.306 176.951 176.600 0.075 0.000 1.000 299 K CA 0.164 56.486 56.287 0.059 0.000 1.012 299 K CB 0.145 32.661 32.500 0.027 0.000 0.903 299 K HN 0.162 nan 8.250 nan 0.000 0.485 300 N N 1.699 120.447 118.700 0.080 0.000 2.725 300 N HA -0.199 4.577 4.740 0.060 0.000 0.249 300 N C -1.029 174.534 175.510 0.088 0.000 1.103 300 N CA 1.349 54.444 53.050 0.076 0.000 0.707 300 N CB -0.697 37.825 38.487 0.057 0.000 1.043 300 N HN 0.536 nan 8.380 nan 0.000 0.553 301 K N 0.009 120.477 120.400 0.113 0.000 2.378 301 K HA 0.531 4.887 4.320 0.060 0.000 0.244 301 K C 0.063 176.754 176.600 0.152 0.000 1.039 301 K CA -0.715 55.648 56.287 0.128 0.000 0.863 301 K CB 1.781 34.366 32.500 0.141 0.000 1.326 301 K HN -0.054 nan 8.250 nan 0.000 0.460 302 R N 1.096 121.702 120.500 0.176 0.000 2.387 302 R HA 0.451 4.827 4.340 0.060 0.000 0.314 302 R C -0.860 175.586 176.300 0.244 0.000 0.958 302 R CA -0.765 55.479 56.100 0.239 0.000 0.846 302 R CB 0.659 31.124 30.300 0.275 0.000 1.147 302 R HN 0.366 nan 8.270 nan 0.000 0.447 303 I N 0.678 121.391 120.570 0.237 0.000 2.530 303 I HA 0.414 4.620 4.170 0.060 0.000 0.297 303 I C 0.565 176.786 176.117 0.173 0.000 1.011 303 I CA -0.500 60.934 61.300 0.224 0.000 1.107 303 I CB 2.169 40.302 38.000 0.221 0.000 1.285 303 I HN 0.612 nan 8.210 nan 0.000 0.436 304 G N 5.714 114.604 108.800 0.151 0.000 2.416 304 G HA2 0.790 4.786 3.960 0.060 0.000 0.324 304 G HA3 0.790 4.786 3.960 0.060 0.000 0.324 304 G C -0.899 174.013 174.900 0.020 0.000 1.194 304 G CA -0.379 44.735 45.100 0.022 0.000 0.922 304 G HN 0.466 nan 8.290 nan 0.000 0.467 305 I N 3.010 123.491 120.570 -0.148 0.000 2.466 305 I HA 0.270 4.476 4.170 0.060 0.000 0.289 305 I C -0.637 175.460 176.117 -0.033 0.000 1.026 305 I CA -0.914 60.326 61.300 -0.101 0.000 1.078 305 I CB 2.196 39.961 38.000 -0.391 0.000 1.249 305 I HN 0.129 nan 8.210 nan 0.000 0.429 306 I N 7.078 127.667 120.570 0.033 0.000 2.312 306 I HA 0.289 4.494 4.170 0.060 0.000 0.291 306 I C 0.256 176.401 176.117 0.046 0.000 1.031 306 I CA -0.284 61.019 61.300 0.005 0.000 1.293 306 I CB 1.030 39.002 38.000 -0.047 0.000 1.403 306 I HN 0.412 nan 8.210 nan 0.000 0.484 307 I N 6.263 126.844 120.570 0.019 0.000 2.282 307 I HA 0.039 4.245 4.170 0.060 0.000 0.290 307 I C 1.603 177.710 176.117 -0.016 0.000 1.090 307 I CA -0.079 61.200 61.300 -0.034 0.000 1.231 307 I CB 0.810 38.688 38.000 -0.203 0.000 1.434 307 I HN 0.665 nan 8.210 nan 0.000 0.487 308 S N 4.069 119.802 115.700 0.054 0.000 2.382 308 S HA 0.040 4.545 4.470 0.060 0.000 0.228 308 S C 0.924 175.683 174.600 0.265 0.000 1.027 308 S CA 0.628 58.945 58.200 0.195 0.000 0.991 308 S CB 0.017 63.349 63.200 0.220 0.000 0.823 308 S HN 0.737 nan 8.310 nan 0.000 0.469 309 G N -1.840 107.025 108.800 0.108 0.000 2.523 309 G HA2 0.504 4.499 3.960 0.060 0.000 0.291 309 G HA3 0.504 4.499 3.960 0.060 0.000 0.291 309 G C -0.232 174.660 174.900 -0.015 0.000 1.450 309 G CA -0.270 44.866 45.100 0.060 0.000 0.790 309 G HN 0.629 nan 8.290 nan 0.000 0.496 310 G N -0.414 108.369 108.800 -0.028 0.000 4.299 310 G HA2 0.234 4.230 3.960 0.060 0.000 0.290 310 G HA3 0.234 4.230 3.960 0.060 0.000 0.290 310 G C -0.201 174.668 174.900 -0.051 0.000 1.019 310 G CA -0.320 44.742 45.100 -0.064 0.000 0.790 310 G HN 0.378 nan 8.290 nan 0.000 0.452 311 N N 1.832 120.528 118.700 -0.006 0.000 2.415 311 N HA 0.407 5.183 4.740 0.060 0.000 0.246 311 N C -0.169 175.355 175.510 0.023 0.000 1.078 311 N CA 0.151 53.201 53.050 -0.001 0.000 0.942 311 N CB 1.975 40.471 38.487 0.014 0.000 1.140 311 N HN 0.276 nan 8.380 nan 0.000 0.501 312 V N -1.064 118.852 119.914 0.004 0.000 3.114 312 V HA 0.495 4.651 4.120 0.060 0.000 0.308 312 V C -0.509 175.608 176.094 0.038 0.000 1.168 312 V CA -1.196 61.141 62.300 0.062 0.000 1.015 312 V CB 2.509 34.407 31.823 0.126 0.000 1.050 312 V HN 0.212 nan 8.190 nan 0.000 0.433 313 D N 2.440 122.878 120.400 0.063 0.000 2.343 313 D HA 0.328 5.004 4.640 0.060 0.000 0.255 313 D C 1.423 177.758 176.300 0.057 0.000 1.187 313 D CA -0.236 53.785 54.000 0.034 0.000 0.875 313 D CB 1.677 42.487 40.800 0.017 0.000 1.136 313 D HN 0.473 nan 8.370 nan 0.000 0.469 314 I N 2.509 123.106 120.570 0.046 0.000 2.185 314 I HA -0.311 3.895 4.170 0.060 0.000 0.246 314 I C 1.856 178.035 176.117 0.102 0.000 1.088 314 I CA 1.545 62.901 61.300 0.093 0.000 1.347 314 I CB -0.720 37.314 38.000 0.056 0.000 1.041 314 I HN 0.379 nan 8.210 nan 0.000 0.415 315 E N 0.327 120.547 120.200 0.033 0.000 2.077 315 E HA -0.233 4.153 4.350 0.060 0.000 0.193 315 E C 2.283 178.855 176.600 -0.048 0.000 0.989 315 E CA 1.083 57.480 56.400 -0.004 0.000 0.800 315 E CB -0.383 29.298 29.700 -0.033 0.000 0.746 315 E HN 0.263 nan 8.360 nan 0.000 0.452 316 R N -0.423 120.025 120.500 -0.086 0.000 2.092 316 R HA -0.105 4.271 4.340 0.060 0.000 0.231 316 R C 2.095 178.156 176.300 -0.399 0.000 1.119 316 R CA 1.029 56.957 56.100 -0.287 0.000 0.970 316 R CB -0.713 29.447 30.300 -0.233 0.000 0.864 316 R HN 0.304 nan 8.270 nan 0.000 0.440 317 Y N 0.231 120.438 120.300 -0.155 0.000 2.145 317 Y HA -0.103 4.483 4.550 0.060 0.000 0.286 317 Y C 1.980 177.905 175.900 0.041 0.000 1.145 317 Y CA 1.624 59.757 58.100 0.054 0.000 1.148 317 Y CB -0.705 37.819 38.460 0.108 0.000 0.981 317 Y HN 0.141 nan 8.280 nan 0.000 0.507 318 A N -0.751 122.080 122.820 0.019 0.000 1.940 318 A HA -0.276 4.080 4.320 0.060 0.000 0.219 318 A C 2.067 179.611 177.584 -0.066 0.000 1.176 318 A CA 2.045 54.053 52.037 -0.049 0.000 0.631 318 A CB -1.293 17.721 19.000 0.024 0.000 0.814 318 A HN 0.729 nan 8.150 nan 0.000 0.446 319 H N -1.154 117.800 119.070 -0.193 0.000 2.321 319 H HA -0.124 4.468 4.556 0.060 0.000 0.300 319 H C 1.580 176.848 175.328 -0.100 0.000 1.087 319 H CA 2.128 58.059 56.048 -0.194 0.000 1.319 319 H CB -0.369 29.205 29.762 -0.313 0.000 1.379 319 H HN 0.413 nan 8.280 nan 0.000 0.501 320 F N 0.347 120.237 119.950 -0.100 0.000 2.134 320 F HA -0.113 4.449 4.527 0.059 0.000 0.299 320 F C 2.481 178.156 175.800 -0.208 0.000 1.097 320 F CA 0.865 58.768 58.000 -0.162 0.000 1.264 320 F CB -0.993 37.975 39.000 -0.054 0.000 1.001 320 F HN 0.163 nan 8.300 nan 0.000 0.479 321 L N -0.994 120.177 121.223 -0.088 0.000 2.265 321 L HA -0.171 4.205 4.340 0.060 0.000 0.215 321 L C 1.961 178.776 176.870 -0.093 0.000 1.117 321 L CA 0.970 55.723 54.840 -0.145 0.000 0.782 321 L CB -0.661 41.242 42.059 -0.260 0.000 0.914 321 L HN 0.036 nan 8.230 nan 0.000 0.441 322 S N -1.401 114.237 115.700 -0.103 0.000 2.593 322 S HA 0.045 4.551 4.470 0.060 0.000 0.217 322 S C 0.871 175.414 174.600 -0.095 0.000 0.966 322 S CA -0.040 58.107 58.200 -0.089 0.000 0.914 322 S CB 0.021 63.174 63.200 -0.078 0.000 0.776 322 S HN 0.295 nan 8.310 nan 0.000 0.523 323 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 323 Q HA 0.000 4.376 4.340 0.060 0.000 0.214 323 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 323 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 323 Q HN 0.000 nan 8.270 nan 0.000 0.481