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 3p7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKKITLVGA GNIGGTLAHL ALIKQLGDVV LFDIAQGXPN GKALDLLQTC DATA SEQUENCE PIEGVDFKVR GTNDYKDLEN SDVVIVTAGV PRKPGXSRDD LLGINIKVXQ DATA SEQUENCE TVGEGIKHNC PNAFVICITN PLDIXVNXLQ KFSGVPDNKI VGXAGVLDSA DATA SEQUENCE RFRTFLADEL NVSVQQVQAY VXGGHGDTXV PLTKXSNVAG VSLEQLVKEG DATA SEQUENCE KLKQERLDAI VSRTRSGGGE IVALLKTGSA YYAPAAAGIQ XAESFLKDKK DATA SEQUENCE XILPCAAKVK AGXYGLDEDL FVGVPTEISA NGVRPIEVEI SDKEREQLQV DATA SEQUENCE SINAIKDLNK AAAEILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.089 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.036 19.000 0.061 0.000 0.831 3 R N 1.480 122.052 120.500 0.121 0.000 2.756 3 R HA 0.210 4.521 4.340 -0.049 0.000 0.264 3 R C 0.016 176.393 176.300 0.129 0.000 1.026 3 R CA -0.207 56.006 56.100 0.188 0.000 1.121 3 R CB 0.426 30.897 30.300 0.286 0.000 0.999 3 R HN 0.548 nan 8.270 nan 0.000 0.449 4 K N 2.331 122.789 120.400 0.098 0.000 2.319 4 K HA 0.055 4.345 4.320 -0.049 0.000 0.265 4 K C -0.054 176.556 176.600 0.018 0.000 1.000 4 K CA 0.184 56.493 56.287 0.037 0.000 0.943 4 K CB 0.614 33.104 32.500 -0.016 0.000 0.950 4 K HN 0.468 nan 8.250 nan 0.000 0.485 5 K N 2.449 122.870 120.400 0.035 0.000 2.541 5 K HA 0.363 4.653 4.320 -0.049 0.000 0.250 5 K C -1.182 175.441 176.600 0.039 0.000 0.950 5 K CA -0.409 55.901 56.287 0.037 0.000 0.805 5 K CB 0.841 33.375 32.500 0.058 0.000 1.166 5 K HN 0.452 nan 8.250 nan 0.000 0.430 6 I N 3.479 124.064 120.570 0.024 0.000 2.355 6 I HA 0.222 4.363 4.170 -0.049 0.000 0.288 6 I C -0.408 175.730 176.117 0.034 0.000 0.999 6 I CA -0.659 60.659 61.300 0.030 0.000 1.163 6 I CB 2.094 40.105 38.000 0.019 0.000 1.316 6 I HN 0.509 nan 8.210 nan 0.000 0.454 7 T N 7.401 121.975 114.554 0.034 0.000 2.795 7 T HA 0.559 4.880 4.350 -0.049 0.000 0.282 7 T C -0.133 174.587 174.700 0.033 0.000 0.980 7 T CA -0.413 61.712 62.100 0.040 0.000 1.012 7 T CB 0.834 69.725 68.868 0.038 0.000 0.936 7 T HN 0.286 nan 8.240 nan 0.000 0.457 8 L N 3.576 124.831 121.223 0.053 0.000 2.277 8 L HA 0.470 4.781 4.340 -0.049 0.000 0.284 8 L C -0.310 176.616 176.870 0.093 0.000 1.028 8 L CA -1.011 53.861 54.840 0.052 0.000 0.835 8 L CB 1.222 43.309 42.059 0.048 0.000 1.215 8 L HN 0.339 nan 8.230 nan 0.000 0.425 9 V N 3.120 123.077 119.914 0.072 0.000 2.339 9 V HA 0.695 4.786 4.120 -0.049 0.000 0.261 9 V C 0.678 176.856 176.094 0.141 0.000 1.058 9 V CA -0.218 62.156 62.300 0.125 0.000 0.897 9 V CB 0.344 32.172 31.823 0.008 0.000 1.052 9 V HN 0.985 nan 8.190 nan 0.000 0.480 10 G N 4.010 112.918 108.800 0.181 0.000 3.313 10 G HA2 0.343 4.274 3.960 -0.049 0.000 0.659 10 G HA3 0.343 4.274 3.960 -0.049 0.000 0.659 10 G C -0.272 174.650 174.900 0.037 0.000 1.286 10 G CA -0.270 44.884 45.100 0.089 0.000 1.077 10 G HN 1.205 nan 8.290 nan 0.000 0.551 11 A N 1.549 124.366 122.820 -0.006 0.000 2.701 11 A HA 0.784 5.074 4.320 -0.049 0.000 0.297 11 A C 1.451 178.990 177.584 -0.075 0.000 1.197 11 A CA 1.120 53.134 52.037 -0.039 0.000 0.963 11 A CB -0.134 18.833 19.000 -0.056 0.000 1.175 11 A HN 2.070 nan 8.150 nan 0.000 0.531 12 G N -0.135 108.617 108.800 -0.079 0.000 2.479 12 G HA2 0.137 4.067 3.960 -0.049 0.000 0.275 12 G HA3 0.137 4.067 3.960 -0.049 0.000 0.275 12 G C 0.714 175.494 174.900 -0.200 0.000 1.421 12 G CA -0.080 44.943 45.100 -0.129 0.000 1.059 12 G HN 0.289 nan 8.290 nan 0.000 0.535 13 N N -0.655 117.844 118.700 -0.336 0.000 2.188 13 N HA -0.057 4.654 4.740 -0.049 0.000 0.184 13 N C 2.305 177.575 175.510 -0.400 0.000 1.018 13 N CA 0.612 53.292 53.050 -0.616 0.000 0.858 13 N CB -0.158 37.503 38.487 -1.377 0.000 0.989 13 N HN 0.458 nan 8.380 nan 0.000 0.426 14 I N 0.431 120.884 120.570 -0.195 0.000 2.179 14 I HA -0.158 3.982 4.170 -0.049 0.000 0.242 14 I C 2.410 178.514 176.117 -0.020 0.000 1.088 14 I CA 1.262 62.547 61.300 -0.026 0.000 1.357 14 I CB -0.710 37.298 38.000 0.013 0.000 1.051 14 I HN 0.132 nan 8.210 nan 0.000 0.409 15 G N 0.617 109.393 108.800 -0.040 0.000 2.418 15 G HA2 -0.191 3.739 3.960 -0.049 0.000 0.217 15 G HA3 -0.191 3.739 3.960 -0.049 0.000 0.217 15 G C 1.711 176.606 174.900 -0.007 0.000 1.158 15 G CA 0.865 45.958 45.100 -0.012 0.000 0.771 15 G HN 0.496 nan 8.290 nan 0.000 0.545 16 G N 0.216 108.989 108.800 -0.044 0.000 2.418 16 G HA2 -0.143 3.788 3.960 -0.049 0.000 0.217 16 G HA3 -0.143 3.788 3.960 -0.049 0.000 0.217 16 G C 1.857 176.782 174.900 0.041 0.000 1.158 16 G CA 1.759 46.844 45.100 -0.025 0.000 0.771 16 G HN 0.388 nan 8.290 nan 0.000 0.545 17 T N 1.537 116.119 114.554 0.048 0.000 2.746 17 T HA -0.035 4.285 4.350 -0.049 0.000 0.267 17 T C 2.437 177.220 174.700 0.139 0.000 1.039 17 T CA 0.897 63.081 62.100 0.140 0.000 1.142 17 T CB -0.212 68.735 68.868 0.132 0.000 0.866 17 T HN 0.157 nan 8.240 nan 0.000 0.444 18 L N 0.886 122.162 121.223 0.088 0.000 2.013 18 L HA -0.170 4.141 4.340 -0.049 0.000 0.212 18 L C 3.065 179.984 176.870 0.082 0.000 1.073 18 L CA 1.447 56.333 54.840 0.075 0.000 0.753 18 L CB -0.732 41.359 42.059 0.052 0.000 0.890 18 L HN 0.256 nan 8.230 nan 0.000 0.432 19 A N -1.183 121.689 122.820 0.086 0.000 1.877 19 A HA -0.283 4.007 4.320 -0.049 0.000 0.216 19 A C 2.220 179.893 177.584 0.148 0.000 1.186 19 A CA 1.808 53.899 52.037 0.090 0.000 0.620 19 A CB -1.003 18.037 19.000 0.068 0.000 0.822 19 A HN 0.544 nan 8.150 nan 0.000 0.443 20 H N -0.569 118.531 119.070 0.050 0.000 2.321 20 H HA -0.067 4.459 4.556 -0.050 0.000 0.300 20 H C 2.028 177.394 175.328 0.063 0.000 1.087 20 H CA 1.436 57.521 56.048 0.063 0.000 1.319 20 H CB -0.075 29.736 29.762 0.082 0.000 1.379 20 H HN 0.405 nan 8.280 nan 0.000 0.501 21 L N 0.225 121.488 121.223 0.067 0.000 2.046 21 L HA -0.187 4.123 4.340 -0.049 0.000 0.208 21 L C 3.050 179.922 176.870 0.004 0.000 1.077 21 L CA 0.951 55.781 54.840 -0.016 0.000 0.747 21 L CB -0.520 41.553 42.059 0.024 0.000 0.896 21 L HN 0.372 nan 8.230 nan 0.000 0.432 22 A N 0.014 122.853 122.820 0.030 0.000 1.908 22 A HA -0.196 4.094 4.320 -0.049 0.000 0.218 22 A C 2.233 179.820 177.584 0.005 0.000 1.181 22 A CA 1.560 53.601 52.037 0.006 0.000 0.627 22 A CB -0.668 18.337 19.000 0.008 0.000 0.818 22 A HN 0.373 nan 8.150 nan 0.000 0.445 23 L N -0.880 120.379 121.223 0.059 0.000 2.027 23 L HA -0.147 4.164 4.340 -0.049 0.000 0.206 23 L C 2.515 179.440 176.870 0.091 0.000 1.074 23 L CA 1.305 56.207 54.840 0.104 0.000 0.745 23 L CB -0.530 41.626 42.059 0.162 0.000 0.898 23 L HN 0.353 nan 8.230 nan 0.000 0.433 24 I N -0.049 120.544 120.570 0.038 0.000 2.208 24 I HA -0.307 3.833 4.170 -0.049 0.000 0.245 24 I C 2.037 178.167 176.117 0.021 0.000 1.097 24 I CA 1.551 62.853 61.300 0.004 0.000 1.363 24 I CB -0.213 37.730 38.000 -0.095 0.000 1.051 24 I HN 0.186 nan 8.210 nan 0.000 0.413 25 K N 0.647 121.053 120.400 0.010 0.000 2.444 25 K HA 0.071 4.361 4.320 -0.049 0.000 0.193 25 K C -0.096 176.519 176.600 0.025 0.000 1.024 25 K CA 0.073 56.368 56.287 0.013 0.000 1.077 25 K CB 0.139 32.638 32.500 -0.002 0.000 0.833 25 K HN 0.272 nan 8.250 nan 0.000 0.517 26 Q N 0.253 120.084 119.800 0.052 0.000 2.451 26 Q HA -0.204 4.106 4.340 -0.049 0.000 0.305 26 Q C 0.335 176.230 176.000 -0.176 0.000 1.345 26 Q CA 0.212 56.077 55.803 0.103 0.000 0.854 26 Q CB -1.845 27.062 28.738 0.282 0.000 1.162 26 Q HN 0.433 nan 8.270 nan 0.000 0.440 27 L N -1.452 119.599 121.223 -0.286 0.000 2.446 27 L HA 0.232 4.543 4.340 -0.049 0.000 0.219 27 L C 1.210 177.748 176.870 -0.553 0.000 1.116 27 L CA 0.834 55.498 54.840 -0.293 0.000 0.844 27 L CB 0.287 42.266 42.059 -0.133 0.000 0.970 27 L HN 0.525 nan 8.230 nan 0.000 0.457 28 G N -1.229 106.946 108.800 -1.042 0.000 2.356 28 G HA2 -0.014 3.917 3.960 -0.049 0.000 0.288 28 G HA3 -0.014 3.917 3.960 -0.049 0.000 0.288 28 G C -1.855 172.692 174.900 -0.590 0.000 1.302 28 G CA -0.898 43.549 45.100 -1.088 0.000 0.887 28 G HN -0.183 nan 8.290 nan 0.000 0.521 29 D N -0.685 119.659 120.400 -0.092 0.000 2.382 29 D HA 0.490 5.100 4.640 -0.049 0.000 0.240 29 D C 0.204 176.521 176.300 0.029 0.000 1.146 29 D CA 0.332 54.389 54.000 0.094 0.000 0.897 29 D CB 1.686 42.579 40.800 0.156 0.000 1.197 29 D HN 0.358 nan 8.370 nan 0.000 0.432 30 V N 1.519 121.468 119.914 0.058 0.000 2.656 30 V HA 0.375 4.465 4.120 -0.049 0.000 0.307 30 V C -0.145 175.983 176.094 0.056 0.000 1.051 30 V CA -0.838 61.490 62.300 0.046 0.000 0.893 30 V CB 2.212 34.063 31.823 0.047 0.000 0.999 30 V HN 0.219 nan 8.190 nan 0.000 0.426 31 V N 5.345 125.292 119.914 0.056 0.000 2.448 31 V HA 0.484 4.574 4.120 -0.049 0.000 0.295 31 V C -0.658 175.479 176.094 0.071 0.000 1.025 31 V CA -0.572 61.766 62.300 0.063 0.000 0.859 31 V CB 1.768 33.636 31.823 0.074 0.000 0.988 31 V HN 0.641 nan 8.190 nan 0.000 0.431 32 L N 6.222 127.481 121.223 0.060 0.000 2.301 32 L HA 0.541 4.851 4.340 -0.049 0.000 0.278 32 L C -0.805 176.100 176.870 0.059 0.000 1.022 32 L CA -0.066 54.806 54.840 0.054 0.000 0.854 32 L CB 0.638 42.707 42.059 0.018 0.000 1.226 32 L HN 0.563 nan 8.230 nan 0.000 0.429 33 F N 4.707 124.622 119.950 -0.059 0.000 2.394 33 F HA 0.570 5.069 4.527 -0.047 0.000 0.340 33 F C -0.121 175.619 175.800 -0.100 0.000 1.105 33 F CA 0.102 58.040 58.000 -0.104 0.000 1.124 33 F CB 0.746 39.661 39.000 -0.142 0.000 1.145 33 F HN 0.531 nan 8.300 nan 0.000 0.505 34 D N 5.254 125.195 120.400 -0.766 0.000 2.654 34 D HA 0.116 4.727 4.640 -0.049 0.000 0.231 34 D C 0.236 176.073 176.300 -0.771 0.000 1.239 34 D CA -0.433 53.260 54.000 -0.512 0.000 0.790 34 D CB 2.268 42.932 40.800 -0.227 0.000 1.480 34 D HN 0.739 nan 8.370 nan 0.000 0.442 35 I N 1.406 121.742 120.570 -0.391 0.000 2.676 35 I HA 0.030 4.171 4.170 -0.049 0.000 0.259 35 I C 0.992 176.982 176.117 -0.212 0.000 1.194 35 I CA 0.654 61.791 61.300 -0.272 0.000 1.473 35 I CB 0.009 37.975 38.000 -0.057 0.000 1.096 35 I HN 0.409 nan 8.210 nan 0.000 0.443 36 A N 1.398 124.108 122.820 -0.183 0.000 2.445 36 A HA 0.129 4.419 4.320 -0.049 0.000 0.242 36 A C 0.005 177.497 177.584 -0.152 0.000 1.075 36 A CA -0.079 51.877 52.037 -0.136 0.000 0.777 36 A CB 0.190 19.124 19.000 -0.110 0.000 1.013 36 A HN 0.384 nan 8.150 nan 0.000 0.493 37 Q N 0.504 120.236 119.800 -0.113 0.000 2.288 37 Q HA 0.464 4.774 4.340 -0.049 0.000 0.254 37 Q C 0.755 176.700 176.000 -0.091 0.000 0.932 37 Q CA 1.158 56.899 55.803 -0.103 0.000 0.902 37 Q CB 1.305 29.997 28.738 -0.077 0.000 1.203 37 Q HN 1.634 nan 8.270 nan 0.000 0.415 41 N N 1.096 119.749 118.700 -0.077 0.000 2.120 41 N HA -0.010 4.700 4.740 -0.049 0.000 0.188 41 N C 1.914 177.397 175.510 -0.045 0.000 1.024 41 N CA 1.881 54.897 53.050 -0.056 0.000 0.852 41 N CB -0.588 37.865 38.487 -0.055 0.000 1.003 41 N HN 0.375 nan 8.380 nan 0.000 0.424 42 G N 1.262 110.033 108.800 -0.049 0.000 2.418 42 G HA2 -0.233 3.698 3.960 -0.049 0.000 0.217 42 G HA3 -0.233 3.698 3.960 -0.049 0.000 0.217 42 G C 1.400 176.275 174.900 -0.041 0.000 1.158 42 G CA 0.672 45.746 45.100 -0.042 0.000 0.771 42 G HN 0.228 nan 8.290 nan 0.000 0.545 43 K N 0.564 120.935 120.400 -0.048 0.000 2.057 43 K HA 0.076 4.366 4.320 -0.049 0.000 0.206 43 K C 2.948 179.527 176.600 -0.036 0.000 1.050 43 K CA 0.909 57.167 56.287 -0.048 0.000 0.935 43 K CB -0.197 32.271 32.500 -0.055 0.000 0.715 43 K HN 0.265 nan 8.250 nan 0.000 0.439 44 A N 1.551 124.354 122.820 -0.028 0.000 1.902 44 A HA -0.153 4.137 4.320 -0.049 0.000 0.217 44 A C 2.107 179.686 177.584 -0.008 0.000 1.181 44 A CA 1.093 53.123 52.037 -0.011 0.000 0.623 44 A CB -0.486 18.509 19.000 -0.008 0.000 0.818 44 A HN 0.206 nan 8.150 nan 0.000 0.443 45 L N 0.224 121.438 121.223 -0.015 0.000 2.046 45 L HA -0.157 4.154 4.340 -0.049 0.000 0.208 45 L C 1.972 178.834 176.870 -0.012 0.000 1.077 45 L CA 2.656 57.490 54.840 -0.010 0.000 0.747 45 L CB -0.597 41.454 42.059 -0.014 0.000 0.896 45 L HN 0.472 nan 8.230 nan 0.000 0.432 46 D N -0.870 119.516 120.400 -0.023 0.000 2.097 46 D HA -0.202 4.408 4.640 -0.049 0.000 0.195 46 D C 2.196 178.474 176.300 -0.037 0.000 0.989 46 D CA 1.572 55.553 54.000 -0.032 0.000 0.827 46 D CB -0.106 40.668 40.800 -0.043 0.000 0.966 46 D HN 0.391 nan 8.370 nan 0.000 0.456 47 L N -0.178 121.023 121.223 -0.038 0.000 2.046 47 L HA -0.122 4.189 4.340 -0.049 0.000 0.208 47 L C 2.480 179.361 176.870 0.018 0.000 1.077 47 L CA 0.590 55.412 54.840 -0.029 0.000 0.747 47 L CB -0.465 41.587 42.059 -0.012 0.000 0.896 47 L HN 0.156 nan 8.230 nan 0.000 0.432 48 L N -0.250 120.987 121.223 0.023 0.000 2.079 48 L HA -0.253 4.057 4.340 -0.049 0.000 0.210 48 L C 2.356 179.245 176.870 0.032 0.000 1.081 48 L CA 1.802 56.664 54.840 0.037 0.000 0.752 48 L CB -0.475 41.601 42.059 0.029 0.000 0.896 48 L HN 0.284 nan 8.230 nan 0.000 0.433 49 Q N -1.371 118.439 119.800 0.017 0.000 2.472 49 Q HA -0.089 4.222 4.340 -0.049 0.000 0.208 49 Q C 1.854 177.867 176.000 0.021 0.000 0.958 49 Q CA 1.181 56.993 55.803 0.015 0.000 0.932 49 Q CB -0.187 28.553 28.738 0.005 0.000 1.007 49 Q HN 0.746 nan 8.270 nan 0.000 0.508 50 T N -3.143 111.427 114.554 0.028 0.000 2.951 50 T HA -0.117 4.203 4.350 -0.049 0.000 0.268 50 T C 1.991 176.731 174.700 0.066 0.000 1.073 50 T CA 0.765 62.895 62.100 0.051 0.000 1.134 50 T CB -0.529 68.387 68.868 0.080 0.000 0.884 50 T HN 0.309 nan 8.240 nan 0.000 0.479 51 C N 2.360 121.699 119.300 0.065 0.000 2.413 51 C HA 0.059 4.490 4.460 -0.049 0.000 0.277 51 C C 0.082 175.100 174.990 0.048 0.000 1.265 51 C CA 0.601 59.660 59.018 0.068 0.000 1.752 51 C CB -1.379 26.403 27.740 0.070 0.000 1.998 51 C HN 0.482 nan 8.230 nan 0.000 0.489 52 P HA -0.046 nan 4.420 nan 0.000 0.217 52 P C 1.421 178.737 177.300 0.027 0.000 1.150 52 P CA 1.323 64.437 63.100 0.024 0.000 0.832 52 P CB -0.163 31.548 31.700 0.018 0.000 0.787 53 I N -0.381 120.209 120.570 0.034 0.000 2.252 53 I HA -0.189 3.952 4.170 -0.049 0.000 0.245 53 I C 1.878 178.019 176.117 0.040 0.000 1.102 53 I CA 1.399 62.720 61.300 0.036 0.000 1.385 53 I CB -0.477 37.548 38.000 0.041 0.000 1.064 53 I HN -0.077 nan 8.210 nan 0.000 0.414 54 E N 0.577 120.808 120.200 0.052 0.000 2.478 54 E HA 0.081 4.402 4.350 -0.049 0.000 0.194 54 E C 1.485 178.111 176.600 0.043 0.000 1.045 54 E CA 0.738 57.170 56.400 0.053 0.000 0.868 54 E CB 0.108 29.851 29.700 0.073 0.000 0.885 54 E HN 0.506 nan 8.360 nan 0.000 0.505 55 G N 1.173 109.994 108.800 0.035 0.000 2.160 55 G HA2 -0.261 3.669 3.960 -0.049 0.000 0.244 55 G HA3 -0.261 3.669 3.960 -0.049 0.000 0.244 55 G C 0.172 175.083 174.900 0.019 0.000 1.022 55 G CA 0.399 45.511 45.100 0.021 0.000 0.741 55 G HN 0.170 nan 8.290 nan 0.000 0.508 56 V N 0.422 120.358 119.914 0.035 0.000 2.472 56 V HA 0.448 4.539 4.120 -0.049 0.000 0.290 56 V C 0.503 176.600 176.094 0.004 0.000 1.037 56 V CA -0.311 62.017 62.300 0.046 0.000 0.908 56 V CB 1.787 33.680 31.823 0.117 0.000 0.985 56 V HN 0.233 nan 8.190 nan 0.000 0.454 57 D N 2.466 122.808 120.400 -0.098 0.000 2.398 57 D HA 0.159 4.769 4.640 -0.049 0.000 0.210 57 D C 0.245 176.434 176.300 -0.185 0.000 1.094 57 D CA 0.250 54.157 54.000 -0.154 0.000 0.839 57 D CB 0.377 41.051 40.800 -0.210 0.000 0.963 57 D HN 0.355 nan 8.370 nan 0.000 0.506 58 F N 1.804 121.771 119.950 0.030 0.000 2.496 58 F HA 0.122 4.624 4.527 -0.042 0.000 0.344 58 F C 1.341 177.162 175.800 0.034 0.000 1.155 58 F CA 0.017 58.037 58.000 0.033 0.000 1.302 58 F CB 0.608 39.631 39.000 0.038 0.000 1.159 58 F HN -0.464 nan 8.300 nan 0.000 0.595 59 K N 1.153 121.699 120.400 0.244 0.000 2.166 59 K HA 0.718 5.008 4.320 -0.049 0.000 0.245 59 K C -1.136 175.537 176.600 0.122 0.000 0.967 59 K CA -0.900 55.471 56.287 0.140 0.000 0.863 59 K CB 2.275 34.835 32.500 0.100 0.000 1.107 59 K HN 0.410 nan 8.250 nan 0.000 0.436 60 V N 2.257 122.222 119.914 0.085 0.000 2.686 60 V HA 0.625 4.715 4.120 -0.049 0.000 0.306 60 V C -1.243 174.878 176.094 0.045 0.000 1.065 60 V CA -0.690 61.650 62.300 0.066 0.000 0.894 60 V CB 1.573 33.434 31.823 0.063 0.000 1.004 60 V HN 0.847 nan 8.190 nan 0.000 0.424 61 R N 4.529 125.052 120.500 0.039 0.000 2.837 61 R HA 0.872 5.182 4.340 -0.049 0.000 0.271 61 R C -0.305 176.003 176.300 0.013 0.000 0.993 61 R CA -0.588 55.526 56.100 0.023 0.000 0.931 61 R CB 2.146 32.462 30.300 0.026 0.000 1.206 61 R HN 0.853 nan 8.270 nan 0.000 0.474 62 G N -0.144 108.650 108.800 -0.009 0.000 2.417 62 G HA2 0.546 4.477 3.960 -0.049 0.000 0.334 62 G HA3 0.546 4.477 3.960 -0.049 0.000 0.334 62 G C -1.160 173.708 174.900 -0.054 0.000 1.150 62 G CA -0.523 44.556 45.100 -0.036 0.000 0.923 62 G HN 0.537 nan 8.290 nan 0.000 0.485 63 T N -0.990 113.503 114.554 -0.102 0.000 2.840 63 T HA 0.330 4.651 4.350 -0.049 0.000 0.317 63 T C 0.029 174.494 174.700 -0.391 0.000 1.401 63 T CA -0.685 61.331 62.100 -0.140 0.000 1.028 63 T CB 1.232 70.093 68.868 -0.011 0.000 1.317 63 T HN 0.474 nan 8.240 nan 0.000 0.495 64 N N 1.120 119.598 118.700 -0.370 0.000 2.205 64 N HA 0.192 4.903 4.740 -0.049 0.000 0.201 64 N C -0.992 174.346 175.510 -0.287 0.000 1.128 64 N CA -0.308 52.399 53.050 -0.573 0.000 0.867 64 N CB 0.615 38.908 38.487 -0.324 0.000 0.996 64 N HN 0.396 nan 8.380 nan 0.000 0.503 65 D N -0.486 119.896 120.400 -0.031 0.000 2.425 65 D HA 0.109 4.719 4.640 -0.049 0.000 0.240 65 D C 0.226 176.632 176.300 0.176 0.000 1.080 65 D CA -0.714 53.344 54.000 0.097 0.000 0.836 65 D CB 0.716 41.548 40.800 0.053 0.000 1.125 65 D HN -0.023 nan 8.370 nan 0.000 0.525 66 Y N 2.580 123.035 120.300 0.260 0.000 2.384 66 Y HA -0.141 4.377 4.550 -0.053 0.000 0.289 66 Y C 2.116 178.041 175.900 0.041 0.000 1.152 66 Y CA 1.081 59.209 58.100 0.047 0.000 1.258 66 Y CB -0.052 38.383 38.460 -0.042 0.000 0.979 66 Y HN 0.413 nan 8.280 nan 0.000 0.549 67 K N -0.160 120.350 120.400 0.183 0.000 2.147 67 K HA -0.170 4.121 4.320 -0.049 0.000 0.205 67 K C 1.235 177.896 176.600 0.102 0.000 1.049 67 K CA 1.500 57.861 56.287 0.123 0.000 0.936 67 K CB -0.131 32.424 32.500 0.091 0.000 0.722 67 K HN 0.240 nan 8.250 nan 0.000 0.446 68 D N 0.536 120.999 120.400 0.105 0.000 2.378 68 D HA -0.087 4.523 4.640 -0.049 0.000 0.222 68 D C 1.173 177.526 176.300 0.088 0.000 0.980 68 D CA 0.647 54.701 54.000 0.090 0.000 0.907 68 D CB 0.106 40.960 40.800 0.090 0.000 0.899 68 D HN 0.061 nan 8.370 nan 0.000 0.527 69 L N 0.914 122.194 121.223 0.094 0.000 2.551 69 L HA -0.019 4.292 4.340 -0.049 0.000 0.228 69 L C 1.051 177.958 176.870 0.063 0.000 1.153 69 L CA 0.402 55.286 54.840 0.073 0.000 0.851 69 L CB -0.561 41.544 42.059 0.077 0.000 0.959 69 L HN 0.077 nan 8.230 nan 0.000 0.451 70 E N -0.295 119.945 120.200 0.067 0.000 2.442 70 E HA -0.117 4.204 4.350 -0.049 0.000 0.262 70 E C 0.106 176.739 176.600 0.055 0.000 1.004 70 E CA 0.376 56.811 56.400 0.058 0.000 0.928 70 E CB -0.138 29.597 29.700 0.058 0.000 0.937 70 E HN 0.350 nan 8.360 nan 0.000 0.446 71 N N 0.998 119.729 118.700 0.051 0.000 2.753 71 N HA -0.193 4.517 4.740 -0.049 0.000 0.251 71 N C -1.069 174.477 175.510 0.060 0.000 1.097 71 N CA 0.769 53.852 53.050 0.055 0.000 0.786 71 N CB -0.995 37.525 38.487 0.055 0.000 1.137 71 N HN 0.417 nan 8.380 nan 0.000 0.566 72 S N 0.636 116.368 115.700 0.054 0.000 2.533 72 S HA 0.015 4.455 4.470 -0.049 0.000 0.282 72 S C 0.982 175.623 174.600 0.068 0.000 1.304 72 S CA -0.474 57.759 58.200 0.054 0.000 1.063 72 S CB 0.806 64.028 63.200 0.038 0.000 0.881 72 S HN 0.123 nan 8.310 nan 0.000 0.493 73 D N 1.468 121.924 120.400 0.093 0.000 2.162 73 D HA 0.009 4.619 4.640 -0.049 0.000 0.203 73 D C 0.230 176.606 176.300 0.126 0.000 0.967 73 D CA 1.100 55.193 54.000 0.156 0.000 0.840 73 D CB 0.319 41.246 40.800 0.211 0.000 0.972 73 D HN 0.244 nan 8.370 nan 0.000 0.482 74 V N 1.129 121.091 119.914 0.081 0.000 2.789 74 V HA 0.322 4.412 4.120 -0.049 0.000 0.311 74 V C -0.278 175.813 176.094 -0.004 0.000 1.073 74 V CA -0.800 61.518 62.300 0.031 0.000 0.921 74 V CB 2.913 34.800 31.823 0.106 0.000 1.009 74 V HN -0.256 nan 8.190 nan 0.000 0.426 75 V N 5.351 125.226 119.914 -0.065 0.000 2.487 75 V HA 0.552 4.642 4.120 -0.049 0.000 0.298 75 V C -0.466 175.572 176.094 -0.094 0.000 1.028 75 V CA -0.395 61.867 62.300 -0.063 0.000 0.860 75 V CB 1.853 33.633 31.823 -0.072 0.000 0.991 75 V HN 0.687 nan 8.190 nan 0.000 0.427 76 I N 4.949 125.489 120.570 -0.051 0.000 2.355 76 I HA 0.447 4.587 4.170 -0.049 0.000 0.288 76 I C -0.581 175.516 176.117 -0.033 0.000 0.999 76 I CA -0.836 60.432 61.300 -0.052 0.000 1.163 76 I CB 1.915 39.905 38.000 -0.017 0.000 1.316 76 I HN 0.259 nan 8.210 nan 0.000 0.454 77 V N 5.236 125.121 119.914 -0.049 0.000 2.333 77 V HA 0.198 4.288 4.120 -0.049 0.000 0.274 77 V C 1.031 177.117 176.094 -0.014 0.000 1.028 77 V CA -0.185 62.098 62.300 -0.027 0.000 0.851 77 V CB 1.084 32.879 31.823 -0.047 0.000 1.000 77 V HN 0.928 nan 8.190 nan 0.000 0.456 78 T N 0.923 115.482 114.554 0.008 0.000 3.040 78 T HA 0.400 4.721 4.350 -0.049 0.000 0.266 78 T C 0.712 175.422 174.700 0.017 0.000 1.005 78 T CA 0.433 62.538 62.100 0.009 0.000 0.906 78 T CB 0.463 69.336 68.868 0.008 0.000 1.082 78 T HN 0.712 nan 8.240 nan 0.000 0.531 79 A N 0.582 123.423 122.820 0.035 0.000 2.445 79 A HA 0.735 5.025 4.320 -0.049 0.000 0.242 79 A C 0.938 178.540 177.584 0.030 0.000 1.075 79 A CA 0.353 52.419 52.037 0.049 0.000 0.777 79 A CB -0.492 18.568 19.000 0.100 0.000 1.013 79 A HN 1.457 nan 8.150 nan 0.000 0.493 80 G N -1.050 107.765 108.800 0.025 0.000 2.359 80 G HA2 0.468 4.398 3.960 -0.049 0.000 0.314 80 G HA3 0.468 4.398 3.960 -0.049 0.000 0.314 80 G C -1.258 173.646 174.900 0.006 0.000 1.364 80 G CA -0.256 44.852 45.100 0.013 0.000 0.978 80 G HN 1.409 nan 8.290 nan 0.000 0.615 81 V N 1.475 121.391 119.914 0.004 0.000 2.667 81 V HA 0.754 4.844 4.120 -0.049 0.000 0.308 81 V C -1.710 174.385 176.094 0.002 0.000 1.048 81 V CA -1.352 60.948 62.300 0.000 0.000 0.928 81 V CB 1.814 33.637 31.823 -0.001 0.000 1.004 81 V HN 0.781 nan 8.190 nan 0.000 0.444 82 P HA 0.400 nan 4.420 nan 0.000 0.278 82 P C -0.306 176.997 177.300 0.004 0.000 1.238 82 P CA -0.322 62.780 63.100 0.004 0.000 0.794 82 P CB 0.587 32.289 31.700 0.002 0.000 0.955 83 R N 0.415 120.919 120.500 0.007 0.000 2.543 83 R HA 0.576 4.887 4.340 -0.049 0.000 0.277 83 R C 0.479 176.782 176.300 0.005 0.000 1.074 83 R CA 0.250 56.353 56.100 0.006 0.000 1.076 83 R CB -1.057 29.248 30.300 0.008 0.000 0.993 83 R HN 0.897 nan 8.270 nan 0.000 0.459 84 K N 2.775 123.177 120.400 0.004 0.000 2.480 84 K HA 0.796 5.087 4.320 -0.049 0.000 0.258 84 K C -2.580 174.021 176.600 0.003 0.000 0.990 84 K CA -0.910 55.378 56.287 0.003 0.000 0.857 84 K CB 0.888 33.389 32.500 0.001 0.000 1.384 84 K HN 0.833 nan 8.250 nan 0.000 0.446 85 P HA 0.394 nan 4.420 nan 0.000 0.271 85 P C 0.142 177.442 177.300 0.001 0.000 1.216 85 P CA 0.148 63.249 63.100 0.002 0.000 0.776 85 P CB 1.069 32.770 31.700 0.002 0.000 0.881 89 R N 0.543 121.047 120.500 0.006 0.000 2.073 89 R HA -0.108 4.203 4.340 -0.049 0.000 0.234 89 R C 1.008 177.312 176.300 0.007 0.000 1.134 89 R CA 2.267 58.372 56.100 0.008 0.000 0.952 89 R CB -0.947 29.358 30.300 0.008 0.000 0.850 89 R HN 0.787 nan 8.270 nan 0.000 0.433 90 D N 0.601 121.005 120.400 0.007 0.000 2.144 90 D HA -0.141 4.470 4.640 -0.049 0.000 0.199 90 D C 1.490 177.794 176.300 0.006 0.000 0.984 90 D CA 1.162 55.166 54.000 0.007 0.000 0.834 90 D CB -0.222 40.583 40.800 0.007 0.000 0.955 90 D HN 0.210 nan 8.370 nan 0.000 0.465 91 D N -0.326 120.077 120.400 0.005 0.000 2.097 91 D HA -0.134 4.476 4.640 -0.049 0.000 0.195 91 D C 2.116 178.418 176.300 0.003 0.000 0.989 91 D CA 0.433 54.435 54.000 0.003 0.000 0.827 91 D CB -0.260 40.541 40.800 0.002 0.000 0.966 91 D HN 0.177 nan 8.370 nan 0.000 0.456 92 L N 0.696 121.921 121.223 0.004 0.000 2.046 92 L HA -0.114 4.197 4.340 -0.049 0.000 0.208 92 L C 2.307 179.180 176.870 0.005 0.000 1.077 92 L CA 1.212 56.055 54.840 0.004 0.000 0.747 92 L CB -0.348 41.715 42.059 0.006 0.000 0.896 92 L HN 0.011 nan 8.230 nan 0.000 0.432 93 L N -0.935 120.292 121.223 0.007 0.000 2.046 93 L HA -0.139 4.171 4.340 -0.049 0.000 0.208 93 L C 2.532 179.408 176.870 0.010 0.000 1.077 93 L CA 1.315 56.161 54.840 0.010 0.000 0.747 93 L CB -1.451 40.615 42.059 0.013 0.000 0.896 93 L HN 0.464 nan 8.230 nan 0.000 0.432 94 G N 0.299 109.103 108.800 0.007 0.000 2.418 94 G HA2 -0.202 3.728 3.960 -0.049 0.000 0.217 94 G HA3 -0.202 3.728 3.960 -0.049 0.000 0.217 94 G C 1.581 176.478 174.900 -0.005 0.000 1.158 94 G CA 0.630 45.732 45.100 0.003 0.000 0.771 94 G HN 0.281 nan 8.290 nan 0.000 0.545 95 I N 0.859 121.427 120.570 -0.004 0.000 2.202 95 I HA -0.136 4.004 4.170 -0.049 0.000 0.242 95 I C 2.369 178.481 176.117 -0.009 0.000 1.091 95 I CA 0.940 62.236 61.300 -0.007 0.000 1.368 95 I CB -0.191 37.807 38.000 -0.004 0.000 1.058 95 I HN 0.056 nan 8.210 nan 0.000 0.410 96 N N 0.820 119.518 118.700 -0.003 0.000 2.333 96 N HA 0.032 4.743 4.740 -0.049 0.000 0.178 96 N C 1.905 177.412 175.510 -0.005 0.000 1.018 96 N CA 0.857 53.905 53.050 -0.003 0.000 0.882 96 N CB -0.109 38.379 38.487 0.002 0.000 0.984 96 N HN 0.298 nan 8.380 nan 0.000 0.434 97 I N 1.933 122.505 120.570 0.003 0.000 2.194 97 I HA -0.331 3.809 4.170 -0.049 0.000 0.246 97 I C 2.658 178.731 176.117 -0.074 0.000 1.093 97 I CA 1.801 63.110 61.300 0.016 0.000 1.355 97 I CB -0.276 37.753 38.000 0.048 0.000 1.046 97 I HN 0.224 nan 8.210 nan 0.000 0.413 98 K N 0.470 120.821 120.400 -0.083 0.000 2.057 98 K HA -0.025 4.266 4.320 -0.049 0.000 0.207 98 K C 1.191 177.717 176.600 -0.124 0.000 1.049 98 K CA 1.379 57.588 56.287 -0.130 0.000 0.931 98 K CB -1.426 31.027 32.500 -0.078 0.000 0.714 98 K HN 0.161 nan 8.250 nan 0.000 0.440 102 T N 0.991 115.400 114.554 -0.240 0.000 2.701 102 T HA -0.074 4.247 4.350 -0.049 0.000 0.263 102 T C 2.011 176.508 174.700 -0.339 0.000 1.040 102 T CA 1.889 63.870 62.100 -0.198 0.000 1.147 102 T CB -0.361 68.482 68.868 -0.042 0.000 0.865 102 T HN 0.372 nan 8.240 nan 0.000 0.426 103 V N 1.569 121.351 119.914 -0.220 0.000 2.295 103 V HA -0.116 3.974 4.120 -0.049 0.000 0.246 103 V C 2.905 178.834 176.094 -0.275 0.000 1.049 103 V CA 2.003 64.147 62.300 -0.261 0.000 1.024 103 V CB -1.464 30.320 31.823 -0.065 0.000 0.648 103 V HN 0.618 nan 8.190 nan 0.000 0.447 104 G N -0.366 108.351 108.800 -0.139 0.000 2.476 104 G HA2 -0.260 3.671 3.960 -0.049 0.000 0.218 104 G HA3 -0.260 3.671 3.960 -0.049 0.000 0.218 104 G C 1.486 176.330 174.900 -0.094 0.000 1.164 104 G CA 0.889 45.958 45.100 -0.052 0.000 0.768 104 G HN 0.494 nan 8.290 nan 0.000 0.560 105 E N 0.631 120.761 120.200 -0.118 0.000 2.072 105 E HA -0.076 4.244 4.350 -0.049 0.000 0.191 105 E C 2.815 179.389 176.600 -0.043 0.000 0.985 105 E CA 0.993 57.381 56.400 -0.021 0.000 0.801 105 E CB -0.842 28.862 29.700 0.007 0.000 0.750 105 E HN 0.366 nan 8.360 nan 0.000 0.452 106 G N 1.518 110.062 108.800 -0.427 0.000 2.446 106 G HA2 -0.245 3.685 3.960 -0.049 0.000 0.217 106 G HA3 -0.245 3.685 3.960 -0.049 0.000 0.217 106 G C 1.775 176.556 174.900 -0.199 0.000 1.168 106 G CA 0.760 45.507 45.100 -0.588 0.000 0.771 106 G HN 0.187 nan 8.290 nan 0.000 0.551 107 I N 0.273 120.728 120.570 -0.191 0.000 2.142 107 I HA -0.151 3.989 4.170 -0.049 0.000 0.240 107 I C 2.751 178.812 176.117 -0.093 0.000 1.078 107 I CA 1.419 62.657 61.300 -0.104 0.000 1.343 107 I CB -0.214 37.724 38.000 -0.103 0.000 1.046 107 I HN 0.126 nan 8.210 nan 0.000 0.405 108 K N 0.368 120.686 120.400 -0.137 0.000 2.074 108 K HA -0.250 4.040 4.320 -0.049 0.000 0.209 108 K C 1.942 178.377 176.600 -0.275 0.000 1.048 108 K CA 1.977 58.131 56.287 -0.223 0.000 0.926 108 K CB -0.131 32.173 32.500 -0.326 0.000 0.713 108 K HN 0.451 nan 8.250 nan 0.000 0.444 109 H N -1.084 117.953 119.070 -0.055 0.000 2.525 109 H HA 0.135 4.661 4.556 -0.049 0.000 0.275 109 H C 1.398 176.719 175.328 -0.011 0.000 0.984 109 H CA 0.810 56.840 56.048 -0.031 0.000 1.264 109 H CB 0.438 30.178 29.762 -0.037 0.000 1.432 109 H HN 0.266 nan 8.280 nan 0.000 0.549 110 N N -0.427 118.319 118.700 0.075 0.000 2.445 110 N HA 0.065 4.776 4.740 -0.049 0.000 0.204 110 N C -0.025 175.509 175.510 0.040 0.000 1.098 110 N CA 0.863 53.954 53.050 0.069 0.000 0.859 110 N CB 1.365 39.907 38.487 0.091 0.000 1.249 110 N HN 0.280 nan 8.380 nan 0.000 0.462 111 C N 0.717 120.026 119.300 0.015 0.000 3.482 111 C HA 0.438 4.869 4.460 -0.049 0.000 0.208 111 C C -2.007 172.979 174.990 -0.006 0.000 1.306 111 C CA -1.437 57.589 59.018 0.013 0.000 1.254 111 C CB 0.713 28.465 27.740 0.020 0.000 1.832 111 C HN 0.048 nan 8.230 nan 0.000 0.554 112 P HA -0.059 nan 4.420 nan 0.000 0.230 112 P C 0.603 177.899 177.300 -0.007 0.000 1.158 112 P CA 1.354 64.436 63.100 -0.029 0.000 0.769 112 P CB 0.050 31.725 31.700 -0.041 0.000 0.807 113 N N -0.553 118.157 118.700 0.015 0.000 2.268 113 N HA 0.216 4.927 4.740 -0.049 0.000 0.204 113 N C 0.425 175.969 175.510 0.056 0.000 1.124 113 N CA -0.292 52.783 53.050 0.041 0.000 0.838 113 N CB 0.049 38.569 38.487 0.055 0.000 0.994 113 N HN 0.082 nan 8.380 nan 0.000 0.489 114 A N 0.539 123.373 122.820 0.024 0.000 2.425 114 A HA 0.186 4.477 4.320 -0.049 0.000 0.242 114 A C -0.429 177.137 177.584 -0.031 0.000 1.077 114 A CA -0.137 51.903 52.037 0.005 0.000 0.781 114 A CB -0.017 18.968 19.000 -0.025 0.000 1.020 114 A HN 0.311 nan 8.150 nan 0.000 0.494 115 F N 2.721 122.468 119.950 -0.338 0.000 2.411 115 F HA 0.505 5.036 4.527 0.006 0.000 0.355 115 F C -0.345 175.262 175.800 -0.323 0.000 1.117 115 F CA -0.538 57.153 58.000 -0.516 0.000 1.139 115 F CB 0.926 39.109 39.000 -1.362 0.000 1.120 115 F HN 0.238 nan 8.300 nan 0.000 0.493 116 V N 8.313 127.787 119.914 -0.734 0.000 2.384 116 V HA 0.373 4.464 4.120 -0.049 0.000 0.287 116 V C 0.057 175.753 176.094 -0.664 0.000 1.020 116 V CA -0.733 61.252 62.300 -0.526 0.000 0.850 116 V CB 1.335 32.983 31.823 -0.293 0.000 0.987 116 V HN 0.588 nan 8.190 nan 0.000 0.436 117 I N 4.470 124.752 120.570 -0.479 0.000 2.339 117 I HA 0.377 4.518 4.170 -0.049 0.000 0.290 117 I C -0.062 175.939 176.117 -0.193 0.000 0.994 117 I CA -0.189 60.909 61.300 -0.337 0.000 1.191 117 I CB 1.484 39.352 38.000 -0.219 0.000 1.343 117 I HN 0.619 nan 8.210 nan 0.000 0.458 118 C N 7.293 126.494 119.300 -0.166 0.000 2.319 118 C HA 0.539 4.970 4.460 -0.049 0.000 0.335 118 C C 1.214 176.158 174.990 -0.077 0.000 1.274 118 C CA -0.260 58.685 59.018 -0.122 0.000 1.806 118 C CB -0.056 27.592 27.740 -0.153 0.000 2.329 118 C HN 0.863 nan 8.230 nan 0.000 0.524 119 I N 2.760 123.303 120.570 -0.046 0.000 4.312 119 I HA 0.048 4.189 4.170 -0.049 0.000 0.324 119 I C 1.113 177.228 176.117 -0.004 0.000 1.298 119 I CA 0.273 61.566 61.300 -0.012 0.000 1.231 119 I CB -0.152 37.851 38.000 0.004 0.000 1.152 119 I HN 0.617 nan 8.210 nan 0.000 0.421 120 T N 3.225 117.770 114.554 -0.016 0.000 2.923 120 T HA -0.020 4.301 4.350 -0.049 0.000 0.304 120 T C 0.300 174.996 174.700 -0.006 0.000 1.044 120 T CA 0.542 62.637 62.100 -0.008 0.000 1.141 120 T CB 0.129 68.988 68.868 -0.015 0.000 1.023 120 T HN 0.139 nan 8.240 nan 0.000 0.533 121 N N 2.938 121.642 118.700 0.008 0.000 2.472 121 N HA 0.364 5.074 4.740 -0.049 0.000 0.289 121 N C -2.621 172.893 175.510 0.006 0.000 1.156 121 N CA -1.738 51.320 53.050 0.014 0.000 0.940 121 N CB 1.355 39.862 38.487 0.034 0.000 1.200 121 N HN 0.284 nan 8.380 nan 0.000 0.511 122 P HA 0.062 nan 4.420 nan 0.000 0.276 122 P C 1.239 178.530 177.300 -0.014 0.000 1.253 122 P CA -0.360 62.745 63.100 0.009 0.000 0.766 122 P CB 0.781 32.486 31.700 0.008 0.000 0.845 123 L N 2.868 124.084 121.223 -0.012 0.000 2.079 123 L HA -0.191 4.120 4.340 -0.049 0.000 0.210 123 L C 0.963 177.786 176.870 -0.079 0.000 1.081 123 L CA 2.180 56.990 54.840 -0.050 0.000 0.752 123 L CB -0.777 41.255 42.059 -0.046 0.000 0.896 123 L HN 0.321 nan 8.230 nan 0.000 0.433 124 D N 0.080 120.444 120.400 -0.059 0.000 2.172 124 D HA -0.160 4.451 4.640 -0.049 0.000 0.196 124 D C 1.104 177.370 176.300 -0.057 0.000 0.999 124 D CA 1.091 55.061 54.000 -0.050 0.000 0.856 124 D CB 0.082 40.865 40.800 -0.027 0.000 0.934 124 D HN 0.295 nan 8.370 nan 0.000 0.453 131 Q N 0.552 120.283 119.800 -0.115 0.000 2.046 131 Q HA -0.237 4.073 4.340 -0.049 0.000 0.200 131 Q C 1.966 177.905 176.000 -0.102 0.000 0.975 131 Q CA 2.312 58.078 55.803 -0.062 0.000 0.836 131 Q CB -0.043 28.728 28.738 0.055 0.000 0.896 131 Q HN 0.471 nan 8.270 nan 0.000 0.428 132 K N -0.581 119.693 120.400 -0.209 0.000 2.044 132 K HA -0.189 4.101 4.320 -0.049 0.000 0.210 132 K C 1.587 177.931 176.600 -0.426 0.000 1.049 132 K CA 1.876 57.930 56.287 -0.389 0.000 0.927 132 K CB -0.159 31.946 32.500 -0.659 0.000 0.713 132 K HN 0.219 nan 8.250 nan 0.000 0.443 133 F N 0.295 120.214 119.950 -0.052 0.000 2.473 133 F HA 0.008 4.503 4.527 -0.054 0.000 0.294 133 F C 2.645 178.393 175.800 -0.086 0.000 1.103 133 F CA 0.888 58.850 58.000 -0.062 0.000 1.442 133 F CB -0.339 38.621 39.000 -0.066 0.000 1.097 133 F HN 0.142 nan 8.300 nan 0.000 0.547 134 S N -0.395 115.334 115.700 0.049 0.000 2.406 134 S HA 0.153 4.593 4.470 -0.049 0.000 0.228 134 S C 2.031 176.598 174.600 -0.057 0.000 1.020 134 S CA 0.779 58.962 58.200 -0.029 0.000 0.965 134 S CB -0.658 62.511 63.200 -0.051 0.000 0.798 134 S HN 0.555 nan 8.310 nan 0.000 0.488 135 G N 0.951 109.719 108.800 -0.053 0.000 2.148 135 G HA2 -0.258 3.672 3.960 -0.049 0.000 0.254 135 G HA3 -0.258 3.672 3.960 -0.049 0.000 0.254 135 G C 0.218 175.094 174.900 -0.040 0.000 0.981 135 G CA 0.350 45.417 45.100 -0.054 0.000 0.670 135 G HN 1.657 nan 8.290 nan 0.000 0.528 136 V N -1.468 118.426 119.914 -0.034 0.000 2.811 136 V HA 0.709 4.800 4.120 -0.049 0.000 0.302 136 V C -0.886 175.212 176.094 0.006 0.000 1.063 136 V CA -1.652 60.637 62.300 -0.017 0.000 1.088 136 V CB 1.007 32.813 31.823 -0.028 0.000 0.982 136 V HN 0.194 nan 8.190 nan 0.000 0.485 137 P HA 0.185 nan 4.420 nan 0.000 0.272 137 P C 0.131 177.456 177.300 0.043 0.000 1.240 137 P CA -0.109 63.006 63.100 0.024 0.000 0.791 137 P CB 0.657 32.374 31.700 0.028 0.000 0.978 138 D N 0.713 121.129 120.400 0.027 0.000 2.158 138 D HA -0.177 4.433 4.640 -0.049 0.000 0.197 138 D C 1.458 177.795 176.300 0.062 0.000 0.995 138 D CA 1.441 55.453 54.000 0.019 0.000 0.846 138 D CB -0.554 40.222 40.800 -0.041 0.000 0.941 138 D HN 0.545 nan 8.370 nan 0.000 0.456 139 N N 0.416 119.161 118.700 0.075 0.000 2.521 139 N HA -0.113 4.597 4.740 -0.049 0.000 0.188 139 N C 0.686 176.321 175.510 0.208 0.000 1.146 139 N CA 0.498 53.622 53.050 0.123 0.000 0.893 139 N CB 0.213 38.760 38.487 0.100 0.000 0.975 139 N HN 0.031 nan 8.380 nan 0.000 0.451 140 K N 0.274 120.774 120.400 0.167 0.000 2.438 140 K HA 0.322 4.613 4.320 -0.049 0.000 0.205 140 K C -0.319 176.260 176.600 -0.035 0.000 1.033 140 K CA -0.315 56.083 56.287 0.185 0.000 1.089 140 K CB 1.004 33.575 32.500 0.117 0.000 0.857 140 K HN 0.239 nan 8.250 nan 0.000 0.522 141 I N -0.255 120.310 120.570 -0.008 0.000 2.647 141 I HA 0.423 4.563 4.170 -0.049 0.000 0.295 141 I C -1.580 174.529 176.117 -0.013 0.000 1.078 141 I CA -1.004 60.233 61.300 -0.104 0.000 1.048 141 I CB 2.219 40.212 38.000 -0.011 0.000 1.239 141 I HN -0.233 nan 8.210 nan 0.000 0.421 142 V N 5.982 125.810 119.914 -0.143 0.000 3.077 142 V HA 0.877 4.967 4.120 -0.049 0.000 0.299 142 V C -0.410 175.628 176.094 -0.094 0.000 1.276 142 V CA 0.129 62.410 62.300 -0.032 0.000 0.993 142 V CB 2.033 33.866 31.823 0.017 0.000 1.076 142 V HN 0.886 nan 8.190 nan 0.000 0.434 146 G N 0.423 109.240 108.800 0.028 0.000 2.469 146 G HA2 -0.093 3.838 3.960 -0.049 0.000 0.220 146 G HA3 -0.093 3.838 3.960 -0.049 0.000 0.220 146 G C 1.455 176.412 174.900 0.095 0.000 1.136 146 G CA 2.045 47.187 45.100 0.070 0.000 0.759 146 G HN 0.744 nan 8.290 nan 0.000 0.562 147 V N 0.519 120.481 119.914 0.080 0.000 2.407 147 V HA -0.123 3.967 4.120 -0.049 0.000 0.248 147 V C 2.668 178.798 176.094 0.059 0.000 1.055 147 V CA 1.586 63.923 62.300 0.061 0.000 1.049 147 V CB -0.368 31.489 31.823 0.057 0.000 0.662 147 V HN 0.369 nan 8.190 nan 0.000 0.455 148 L N 0.459 121.735 121.223 0.087 0.000 2.017 148 L HA -0.175 4.136 4.340 -0.049 0.000 0.208 148 L C 2.128 179.035 176.870 0.062 0.000 1.073 148 L CA 2.111 56.993 54.840 0.069 0.000 0.745 148 L CB -0.972 41.141 42.059 0.089 0.000 0.894 148 L HN 0.308 nan 8.230 nan 0.000 0.432 149 D N -1.106 119.370 120.400 0.126 0.000 2.117 149 D HA -0.195 4.415 4.640 -0.049 0.000 0.197 149 D C 2.343 178.718 176.300 0.126 0.000 0.987 149 D CA 1.491 55.565 54.000 0.124 0.000 0.829 149 D CB -0.279 40.633 40.800 0.187 0.000 0.961 149 D HN 0.436 nan 8.370 nan 0.000 0.460 150 S N 0.347 116.112 115.700 0.107 0.000 2.365 150 S HA -0.231 4.209 4.470 -0.049 0.000 0.225 150 S C 2.076 176.676 174.600 0.000 0.000 1.039 150 S CA 1.919 60.154 58.200 0.058 0.000 1.033 150 S CB -0.247 62.946 63.200 -0.011 0.000 0.887 150 S HN 0.270 nan 8.310 nan 0.000 0.447 151 A N 1.802 124.607 122.820 -0.025 0.000 1.908 151 A HA -0.109 4.182 4.320 -0.049 0.000 0.218 151 A C 2.295 179.792 177.584 -0.145 0.000 1.181 151 A CA 1.529 53.522 52.037 -0.074 0.000 0.627 151 A CB -0.649 18.318 19.000 -0.055 0.000 0.818 151 A HN 0.646 nan 8.150 nan 0.000 0.445 152 R N -2.034 118.370 120.500 -0.159 0.000 2.075 152 R HA -0.080 4.230 4.340 -0.049 0.000 0.232 152 R C 2.027 178.034 176.300 -0.488 0.000 1.126 152 R CA 1.371 57.223 56.100 -0.414 0.000 0.963 152 R CB -0.553 29.589 30.300 -0.262 0.000 0.858 152 R HN 0.536 nan 8.270 nan 0.000 0.435 153 F N 2.235 122.034 119.950 -0.252 0.000 2.126 153 F HA -0.142 4.352 4.527 -0.054 0.000 0.299 153 F C 2.174 177.905 175.800 -0.115 0.000 1.096 153 F CA 1.427 59.382 58.000 -0.075 0.000 1.255 153 F CB -0.332 38.663 39.000 -0.010 0.000 0.997 153 F HN -0.134 nan 8.300 nan 0.000 0.479 154 R N -0.852 119.637 120.500 -0.018 0.000 2.081 154 R HA -0.129 4.181 4.340 -0.049 0.000 0.235 154 R C 2.103 178.348 176.300 -0.091 0.000 1.131 154 R CA 1.906 57.944 56.100 -0.104 0.000 0.960 154 R CB -0.819 29.399 30.300 -0.137 0.000 0.856 154 R HN 0.236 nan 8.270 nan 0.000 0.436 155 T N 0.944 115.379 114.554 -0.197 0.000 2.652 155 T HA -0.135 4.186 4.350 -0.049 0.000 0.267 155 T C 1.449 176.110 174.700 -0.066 0.000 1.039 155 T CA 1.486 63.462 62.100 -0.205 0.000 1.153 155 T CB -0.268 68.369 68.868 -0.385 0.000 0.863 155 T HN 0.074 nan 8.240 nan 0.000 0.428 156 F N 1.048 121.043 119.950 0.075 0.000 2.186 156 F HA 0.138 4.637 4.527 -0.047 0.000 0.299 156 F C 2.157 178.003 175.800 0.078 0.000 1.090 156 F CA 0.056 58.100 58.000 0.073 0.000 1.307 156 F CB -1.155 37.898 39.000 0.088 0.000 1.019 156 F HN 0.093 nan 8.300 nan 0.000 0.489 157 L N -0.444 120.929 121.223 0.249 0.000 2.056 157 L HA -0.160 4.150 4.340 -0.049 0.000 0.207 157 L C 2.692 179.609 176.870 0.078 0.000 1.078 157 L CA 1.124 56.055 54.840 0.151 0.000 0.749 157 L CB -0.920 41.177 42.059 0.064 0.000 0.901 157 L HN 0.139 nan 8.230 nan 0.000 0.433 158 A N -0.316 122.531 122.820 0.045 0.000 1.933 158 A HA -0.228 4.063 4.320 -0.049 0.000 0.218 158 A C 1.904 179.510 177.584 0.037 0.000 1.175 158 A CA 1.994 54.042 52.037 0.020 0.000 0.628 158 A CB -0.427 18.568 19.000 -0.008 0.000 0.814 158 A HN 0.347 nan 8.150 nan 0.000 0.444 159 D N -0.887 119.551 120.400 0.065 0.000 2.123 159 D HA -0.082 4.529 4.640 -0.049 0.000 0.200 159 D C 1.947 178.284 176.300 0.062 0.000 0.976 159 D CA 1.493 55.532 54.000 0.065 0.000 0.831 159 D CB -0.311 40.545 40.800 0.093 0.000 0.974 159 D HN 0.553 nan 8.370 nan 0.000 0.469 160 E N 0.597 120.847 120.200 0.082 0.000 2.058 160 E HA -0.097 4.223 4.350 -0.049 0.000 0.194 160 E C 1.769 178.396 176.600 0.046 0.000 0.997 160 E CA 1.010 57.450 56.400 0.066 0.000 0.801 160 E CB -0.202 29.551 29.700 0.087 0.000 0.746 160 E HN 0.238 nan 8.360 nan 0.000 0.450 161 L N 0.050 121.300 121.223 0.044 0.000 2.607 161 L HA 0.208 4.519 4.340 -0.049 0.000 0.228 161 L C 0.474 177.356 176.870 0.020 0.000 1.123 161 L CA -0.043 54.815 54.840 0.030 0.000 0.890 161 L CB -0.189 41.886 42.059 0.027 0.000 1.103 161 L HN 0.211 nan 8.230 nan 0.000 0.468 162 N N 0.925 119.638 118.700 0.021 0.000 2.726 162 N HA -0.172 4.538 4.740 -0.049 0.000 0.253 162 N C -0.821 174.694 175.510 0.008 0.000 1.059 162 N CA 0.471 53.529 53.050 0.014 0.000 0.701 162 N CB -0.350 38.145 38.487 0.013 0.000 0.899 162 N HN 0.168 nan 8.380 nan 0.000 0.548 163 V N -0.189 119.728 119.914 0.005 0.000 3.159 163 V HA 0.546 4.637 4.120 -0.049 0.000 0.308 163 V C -0.081 176.009 176.094 -0.007 0.000 1.190 163 V CA -0.329 61.971 62.300 -0.001 0.000 1.037 163 V CB 2.062 33.883 31.823 -0.003 0.000 1.060 163 V HN 0.297 nan 8.190 nan 0.000 0.437 164 S N 1.424 117.117 115.700 -0.011 0.000 2.562 164 S HA 0.133 4.573 4.470 -0.049 0.000 0.281 164 S C 1.286 175.872 174.600 -0.025 0.000 1.333 164 S CA 0.146 58.336 58.200 -0.016 0.000 1.052 164 S CB 1.181 64.372 63.200 -0.015 0.000 0.884 164 S HN 1.748 nan 8.310 nan 0.000 0.506 165 V N 3.499 123.395 119.914 -0.030 0.000 2.568 165 V HA -0.179 3.911 4.120 -0.049 0.000 0.253 165 V C 1.934 178.000 176.094 -0.047 0.000 1.072 165 V CA 1.841 64.114 62.300 -0.044 0.000 1.084 165 V CB -1.252 30.541 31.823 -0.049 0.000 0.676 165 V HN 0.930 nan 8.190 nan 0.000 0.469 166 Q N -0.183 119.596 119.800 -0.035 0.000 2.436 166 Q HA -0.089 4.221 4.340 -0.049 0.000 0.209 166 Q C 1.831 177.813 176.000 -0.030 0.000 0.965 166 Q CA 1.115 56.899 55.803 -0.032 0.000 0.910 166 Q CB -0.082 28.643 28.738 -0.022 0.000 0.980 166 Q HN 0.623 nan 8.270 nan 0.000 0.491 167 Q N -0.437 119.345 119.800 -0.030 0.000 2.247 167 Q HA 0.116 4.426 4.340 -0.049 0.000 0.204 167 Q C -0.850 175.125 176.000 -0.042 0.000 0.872 167 Q CA 0.066 55.852 55.803 -0.027 0.000 0.951 167 Q CB 1.376 30.104 28.738 -0.018 0.000 1.099 167 Q HN 0.003 nan 8.270 nan 0.000 0.501 168 V N 1.481 121.356 119.914 -0.066 0.000 2.370 168 V HA 0.404 4.494 4.120 -0.049 0.000 0.283 168 V C -0.489 175.513 176.094 -0.153 0.000 1.023 168 V CA -0.786 61.452 62.300 -0.103 0.000 0.857 168 V CB 1.595 33.356 31.823 -0.104 0.000 0.985 168 V HN 0.074 nan 8.190 nan 0.000 0.443 169 Q N 3.038 122.726 119.800 -0.188 0.000 2.331 169 Q HA 0.778 5.089 4.340 -0.049 0.000 0.267 169 Q C -0.421 175.264 176.000 -0.524 0.000 1.006 169 Q CA -0.097 55.501 55.803 -0.342 0.000 0.818 169 Q CB 2.208 30.800 28.738 -0.244 0.000 1.276 169 Q HN 0.965 nan 8.270 nan 0.000 0.450 170 A N 2.947 125.355 122.820 -0.686 0.000 2.311 170 A HA 0.693 4.984 4.320 -0.049 0.000 0.306 170 A C -1.601 175.613 177.584 -0.617 0.000 1.189 170 A CA -0.487 51.152 52.037 -0.662 0.000 0.791 170 A CB 0.447 19.066 19.000 -0.635 0.000 1.172 170 A HN 0.659 nan 8.150 nan 0.000 0.481 171 Y N 1.581 121.837 120.300 -0.072 0.000 2.352 171 Y HA 0.561 5.079 4.550 -0.054 0.000 0.339 171 Y C 0.569 176.528 175.900 0.099 0.000 0.992 171 Y CA -0.540 57.573 58.100 0.021 0.000 1.100 171 Y CB 2.019 40.487 38.460 0.013 0.000 1.192 171 Y HN 0.737 nan 8.280 nan 0.000 0.458 175 G N -1.707 107.049 108.800 -0.073 0.000 2.890 175 G HA2 0.574 4.504 3.960 -0.049 0.000 0.189 175 G HA3 0.574 4.504 3.960 -0.049 0.000 0.189 175 G C -0.641 174.199 174.900 -0.101 0.000 1.342 175 G CA -0.449 44.561 45.100 -0.151 0.000 1.026 175 G HN 0.566 nan 8.290 nan 0.000 0.579 176 H N -0.936 118.139 119.070 0.009 0.000 2.499 176 H HA 0.517 5.044 4.556 -0.048 0.000 0.352 176 H C 1.321 176.651 175.328 0.003 0.000 1.237 176 H CA 0.209 56.263 56.048 0.009 0.000 1.343 176 H CB 0.745 30.513 29.762 0.010 0.000 1.578 176 H HN 1.008 nan 8.280 nan 0.000 0.577 177 G N 1.105 109.995 108.800 0.150 0.000 2.651 177 G HA2 -0.373 3.558 3.960 -0.049 0.000 0.315 177 G HA3 -0.373 3.558 3.960 -0.049 0.000 0.315 177 G C 0.818 175.743 174.900 0.042 0.000 1.258 177 G CA 0.780 45.919 45.100 0.065 0.000 1.002 177 G HN 0.641 nan 8.290 nan 0.000 0.551 178 D N 1.588 122.006 120.400 0.030 0.000 2.348 178 D HA 0.110 4.720 4.640 -0.049 0.000 0.216 178 D C 1.912 178.222 176.300 0.017 0.000 0.970 178 D CA 1.634 55.644 54.000 0.016 0.000 0.889 178 D CB -0.254 40.553 40.800 0.012 0.000 0.912 178 D HN 0.784 nan 8.370 nan 0.000 0.524 182 P HA 0.448 nan 4.420 nan 0.000 0.281 182 P C -0.741 176.673 177.300 0.189 0.000 1.252 182 P CA -0.169 63.048 63.100 0.195 0.000 0.778 182 P CB 1.394 33.186 31.700 0.153 0.000 0.895 183 L N 3.466 124.826 121.223 0.228 0.000 2.426 183 L HA 0.229 4.540 4.340 -0.049 0.000 0.255 183 L C 1.663 178.636 176.870 0.172 0.000 1.080 183 L CA -0.235 54.708 54.840 0.171 0.000 0.960 183 L CB 0.460 42.616 42.059 0.162 0.000 1.326 183 L HN 0.402 nan 8.230 nan 0.000 0.441 184 T N -2.967 111.678 114.554 0.153 0.000 3.055 184 T HA 0.055 4.375 4.350 -0.049 0.000 0.265 184 T C 1.136 175.892 174.700 0.093 0.000 1.111 184 T CA 0.694 62.879 62.100 0.142 0.000 1.118 184 T CB -0.077 68.876 68.868 0.142 0.000 0.909 184 T HN 0.438 nan 8.240 nan 0.000 0.501 188 N N -1.034 117.665 118.700 -0.002 0.000 2.745 188 N HA 0.610 5.320 4.740 -0.049 0.000 0.256 188 N C -2.036 173.454 175.510 -0.033 0.000 1.268 188 N CA -0.900 52.151 53.050 0.001 0.000 0.887 188 N CB 1.111 39.623 38.487 0.042 0.000 1.575 188 N HN 0.335 nan 8.380 nan 0.000 0.496 189 V N 1.023 120.924 119.914 -0.022 0.000 2.334 189 V HA 0.738 4.828 4.120 -0.049 0.000 0.281 189 V C 0.699 176.789 176.094 -0.008 0.000 1.016 189 V CA -0.112 62.175 62.300 -0.023 0.000 0.832 189 V CB 0.261 32.073 31.823 -0.018 0.000 0.999 189 V HN 1.275 nan 8.190 nan 0.000 0.439 190 A N 4.254 127.070 122.820 -0.008 0.000 2.745 190 A HA 0.005 4.295 4.320 -0.049 0.000 0.296 190 A C 1.749 179.337 177.584 0.005 0.000 1.500 190 A CA 1.373 53.409 52.037 -0.001 0.000 0.766 190 A CB -1.543 17.456 19.000 -0.002 0.000 1.030 190 A HN 2.583 nan 8.150 nan 0.000 0.489 191 G N -3.872 104.935 108.800 0.011 0.000 2.199 191 G HA2 -0.012 3.918 3.960 -0.049 0.000 0.254 191 G HA3 -0.012 3.918 3.960 -0.049 0.000 0.254 191 G C 0.313 175.221 174.900 0.014 0.000 0.982 191 G CA 0.419 45.528 45.100 0.015 0.000 0.632 191 G HN 1.871 nan 8.290 nan 0.000 0.529 192 V N 2.480 122.401 119.914 0.011 0.000 2.370 192 V HA 0.622 4.713 4.120 -0.049 0.000 0.279 192 V C 1.101 177.203 176.094 0.014 0.000 1.029 192 V CA -0.187 62.120 62.300 0.012 0.000 0.870 192 V CB 1.310 33.139 31.823 0.010 0.000 0.984 192 V HN 0.969 nan 8.190 nan 0.000 0.451 193 S N 5.522 121.233 115.700 0.019 0.000 2.573 193 S HA 0.261 4.701 4.470 -0.049 0.000 0.277 193 S C 1.143 175.758 174.600 0.025 0.000 1.346 193 S CA -0.427 57.788 58.200 0.025 0.000 1.034 193 S CB 0.513 63.730 63.200 0.028 0.000 0.879 193 S HN 0.538 nan 8.310 nan 0.000 0.528 194 L N 1.117 122.356 121.223 0.028 0.000 2.079 194 L HA -0.136 4.175 4.340 -0.049 0.000 0.210 194 L C 2.816 179.716 176.870 0.050 0.000 1.081 194 L CA 1.775 56.638 54.840 0.039 0.000 0.752 194 L CB -0.843 41.249 42.059 0.055 0.000 0.896 194 L HN 0.786 nan 8.230 nan 0.000 0.433 195 E N -0.264 119.966 120.200 0.050 0.000 2.077 195 E HA -0.279 4.041 4.350 -0.049 0.000 0.193 195 E C 2.178 178.798 176.600 0.034 0.000 0.989 195 E CA 1.127 57.554 56.400 0.045 0.000 0.800 195 E CB -0.023 29.703 29.700 0.043 0.000 0.746 195 E HN 0.284 nan 8.360 nan 0.000 0.452 196 Q N 0.879 120.696 119.800 0.029 0.000 2.124 196 Q HA -0.106 4.204 4.340 -0.049 0.000 0.202 196 Q C 1.934 177.948 176.000 0.023 0.000 0.977 196 Q CA 1.311 57.128 55.803 0.023 0.000 0.850 196 Q CB -0.194 28.556 28.738 0.019 0.000 0.901 196 Q HN 0.299 nan 8.270 nan 0.000 0.429 197 L N -0.831 120.407 121.223 0.025 0.000 2.191 197 L HA -0.146 4.164 4.340 -0.049 0.000 0.212 197 L C 2.132 179.018 176.870 0.027 0.000 1.103 197 L CA 0.562 55.417 54.840 0.024 0.000 0.769 197 L CB -0.354 41.721 42.059 0.026 0.000 0.908 197 L HN 0.103 nan 8.230 nan 0.000 0.438 198 V N -0.325 119.607 119.914 0.031 0.000 2.283 198 V HA -0.248 3.842 4.120 -0.049 0.000 0.243 198 V C 2.417 178.526 176.094 0.024 0.000 1.039 198 V CA 1.599 63.917 62.300 0.030 0.000 1.016 198 V CB -0.480 31.364 31.823 0.035 0.000 0.650 198 V HN 0.357 nan 8.190 nan 0.000 0.449 199 K N 0.143 120.557 120.400 0.022 0.000 2.089 199 K HA -0.258 4.032 4.320 -0.049 0.000 0.210 199 K C 1.955 178.565 176.600 0.016 0.000 1.048 199 K CA 2.111 58.409 56.287 0.018 0.000 0.926 199 K CB -0.228 32.283 32.500 0.017 0.000 0.714 199 K HN 0.555 nan 8.250 nan 0.000 0.448 200 E N -0.775 119.435 120.200 0.016 0.000 2.511 200 E HA -0.013 4.308 4.350 -0.049 0.000 0.196 200 E C 0.808 177.416 176.600 0.014 0.000 1.066 200 E CA 0.315 56.723 56.400 0.014 0.000 0.871 200 E CB 0.223 29.931 29.700 0.014 0.000 0.863 200 E HN 0.514 nan 8.360 nan 0.000 0.520 201 G N 0.702 109.511 108.800 0.016 0.000 2.168 201 G HA2 -0.421 3.510 3.960 -0.049 0.000 0.257 201 G HA3 -0.421 3.510 3.960 -0.049 0.000 0.257 201 G C 1.016 175.926 174.900 0.016 0.000 0.997 201 G CA 0.865 45.974 45.100 0.015 0.000 0.708 201 G HN 0.450 nan 8.290 nan 0.000 0.520 202 K N -1.348 119.062 120.400 0.018 0.000 2.400 202 K HA 0.716 5.007 4.320 -0.049 0.000 0.194 202 K C 0.741 177.355 176.600 0.023 0.000 1.033 202 K CA 1.366 57.663 56.287 0.018 0.000 1.021 202 K CB 0.428 32.938 32.500 0.017 0.000 0.808 202 K HN 1.406 nan 8.250 nan 0.000 0.505 203 L N 0.075 121.314 121.223 0.026 0.000 2.580 203 L HA 0.516 4.826 4.340 -0.049 0.000 0.266 203 L C -0.421 176.468 176.870 0.031 0.000 0.955 203 L CA -0.589 54.271 54.840 0.033 0.000 0.886 203 L CB 1.495 43.581 42.059 0.044 0.000 1.263 203 L HN 0.155 nan 8.230 nan 0.000 0.406 204 K N 2.475 122.891 120.400 0.027 0.000 2.350 204 K HA 0.242 4.533 4.320 -0.049 0.000 0.279 204 K C 0.721 177.337 176.600 0.027 0.000 1.027 204 K CA 0.465 56.765 56.287 0.022 0.000 0.969 204 K CB 0.624 33.134 32.500 0.016 0.000 0.954 204 K HN 0.808 nan 8.250 nan 0.000 0.474 205 Q N 0.895 120.710 119.800 0.025 0.000 2.173 205 Q HA -0.237 4.074 4.340 -0.049 0.000 0.208 205 Q C 2.249 178.262 176.000 0.022 0.000 0.989 205 Q CA 2.927 58.746 55.803 0.027 0.000 0.872 205 Q CB -0.203 28.548 28.738 0.022 0.000 0.909 205 Q HN 0.921 nan 8.270 nan 0.000 0.420 206 E N -0.391 119.817 120.200 0.014 0.000 2.051 206 E HA -0.193 4.128 4.350 -0.049 0.000 0.192 206 E C 1.907 178.508 176.600 0.003 0.000 0.991 206 E CA 1.327 57.730 56.400 0.005 0.000 0.799 206 E CB -0.365 29.335 29.700 0.001 0.000 0.748 206 E HN 0.554 nan 8.360 nan 0.000 0.449 207 R N -0.115 120.391 120.500 0.010 0.000 2.081 207 R HA -0.017 4.293 4.340 -0.049 0.000 0.235 207 R C 2.638 178.956 176.300 0.030 0.000 1.131 207 R CA 1.461 57.569 56.100 0.013 0.000 0.960 207 R CB -1.238 29.076 30.300 0.023 0.000 0.856 207 R HN 0.446 nan 8.270 nan 0.000 0.436 208 L N 1.831 123.085 121.223 0.050 0.000 2.046 208 L HA -0.148 4.163 4.340 -0.049 0.000 0.208 208 L C 1.336 178.233 176.870 0.045 0.000 1.077 208 L CA 1.962 56.852 54.840 0.083 0.000 0.747 208 L CB -0.613 41.503 42.059 0.095 0.000 0.896 208 L HN -0.006 nan 8.230 nan 0.000 0.432 209 D N 0.213 120.624 120.400 0.018 0.000 2.104 209 D HA -0.177 4.434 4.640 -0.049 0.000 0.194 209 D C 2.220 178.494 176.300 -0.043 0.000 0.994 209 D CA 1.718 55.711 54.000 -0.010 0.000 0.830 209 D CB -0.372 40.423 40.800 -0.008 0.000 0.959 209 D HN 0.518 nan 8.370 nan 0.000 0.452 210 A N 0.435 123.228 122.820 -0.045 0.000 1.933 210 A HA -0.108 4.182 4.320 -0.049 0.000 0.218 210 A C 2.367 179.875 177.584 -0.127 0.000 1.175 210 A CA 0.796 52.785 52.037 -0.081 0.000 0.628 210 A CB -0.628 18.326 19.000 -0.076 0.000 0.814 210 A HN 0.198 nan 8.150 nan 0.000 0.444 211 I N -0.691 119.824 120.570 -0.092 0.000 2.252 211 I HA -0.188 3.953 4.170 -0.049 0.000 0.245 211 I C 2.357 178.358 176.117 -0.193 0.000 1.102 211 I CA 0.915 62.159 61.300 -0.094 0.000 1.385 211 I CB -0.262 37.794 38.000 0.094 0.000 1.064 211 I HN 0.151 nan 8.210 nan 0.000 0.414 212 V N 0.003 119.779 119.914 -0.230 0.000 2.255 212 V HA -0.337 3.753 4.120 -0.049 0.000 0.247 212 V C 2.616 178.571 176.094 -0.232 0.000 1.051 212 V CA 2.358 64.441 62.300 -0.360 0.000 1.018 212 V CB -0.612 31.089 31.823 -0.203 0.000 0.641 212 V HN 0.457 nan 8.190 nan 0.000 0.445 213 S N -0.693 114.918 115.700 -0.149 0.000 2.370 213 S HA -0.265 4.176 4.470 -0.049 0.000 0.226 213 S C 2.231 176.760 174.600 -0.119 0.000 1.033 213 S CA 1.981 60.114 58.200 -0.111 0.000 1.011 213 S CB -0.361 62.785 63.200 -0.089 0.000 0.852 213 S HN 0.535 nan 8.310 nan 0.000 0.457 214 R N -0.186 120.211 120.500 -0.172 0.000 2.096 214 R HA -0.070 4.241 4.340 -0.049 0.000 0.235 214 R C 2.121 178.399 176.300 -0.038 0.000 1.127 214 R CA 1.868 57.837 56.100 -0.219 0.000 0.968 214 R CB -0.717 29.261 30.300 -0.537 0.000 0.861 214 R HN 0.431 nan 8.270 nan 0.000 0.440 215 T N 0.523 115.096 114.554 0.031 0.000 2.788 215 T HA -0.098 4.222 4.350 -0.049 0.000 0.268 215 T C 1.752 176.460 174.700 0.013 0.000 1.044 215 T CA 1.255 63.419 62.100 0.105 0.000 1.139 215 T CB -0.154 68.634 68.868 -0.135 0.000 0.867 215 T HN 0.352 nan 8.240 nan 0.000 0.454 216 R N 1.033 121.508 120.500 -0.042 0.000 2.091 216 R HA 0.007 4.318 4.340 -0.049 0.000 0.238 216 R C 2.076 178.370 176.300 -0.010 0.000 1.136 216 R CA 1.375 57.464 56.100 -0.019 0.000 0.959 216 R CB -0.181 30.101 30.300 -0.031 0.000 0.856 216 R HN 0.199 nan 8.270 nan 0.000 0.437 217 S N -0.309 115.380 115.700 -0.018 0.000 2.614 217 S HA 0.106 4.547 4.470 -0.049 0.000 0.230 217 S C 1.349 175.946 174.600 -0.005 0.000 0.952 217 S CA 0.101 58.290 58.200 -0.019 0.000 0.949 217 S CB 1.164 64.345 63.200 -0.031 0.000 0.786 217 S HN 0.519 nan 8.310 nan 0.000 0.478 218 G N 2.073 110.885 108.800 0.020 0.000 2.442 218 G HA2 -0.123 3.808 3.960 -0.049 0.000 0.219 218 G HA3 -0.123 3.808 3.960 -0.049 0.000 0.219 218 G C 1.378 176.285 174.900 0.012 0.000 1.141 218 G CA 0.866 46.006 45.100 0.067 0.000 0.763 218 G HN 0.554 nan 8.290 nan 0.000 0.554 219 G N 0.636 109.406 108.800 -0.050 0.000 2.402 219 G HA2 0.104 4.035 3.960 -0.049 0.000 0.216 219 G HA3 0.104 4.035 3.960 -0.049 0.000 0.216 219 G C 1.750 176.636 174.900 -0.024 0.000 1.162 219 G CA 1.290 46.353 45.100 -0.061 0.000 0.777 219 G HN 0.567 nan 8.290 nan 0.000 0.539 220 G N 0.312 109.100 108.800 -0.020 0.000 2.408 220 G HA2 -0.128 3.803 3.960 -0.049 0.000 0.217 220 G HA3 -0.128 3.803 3.960 -0.049 0.000 0.217 220 G C 1.478 176.378 174.900 -0.001 0.000 1.150 220 G CA 1.085 46.180 45.100 -0.009 0.000 0.776 220 G HN 0.523 nan 8.290 nan 0.000 0.542 221 E N 0.042 120.242 120.200 0.001 0.000 2.070 221 E HA -0.150 4.171 4.350 -0.049 0.000 0.197 221 E C 2.393 179.003 176.600 0.016 0.000 1.004 221 E CA 1.018 57.422 56.400 0.007 0.000 0.805 221 E CB -0.182 29.528 29.700 0.017 0.000 0.744 221 E HN 0.526 nan 8.360 nan 0.000 0.451 222 I N 0.019 120.602 120.570 0.022 0.000 2.233 222 I HA -0.223 3.917 4.170 -0.049 0.000 0.243 222 I C 2.402 178.534 176.117 0.025 0.000 1.093 222 I CA 0.415 61.730 61.300 0.025 0.000 1.380 222 I CB -0.118 37.895 38.000 0.023 0.000 1.067 222 I HN 0.042 nan 8.210 nan 0.000 0.413 223 V N 1.296 121.222 119.914 0.020 0.000 2.250 223 V HA -0.405 3.685 4.120 -0.049 0.000 0.250 223 V C 2.731 178.837 176.094 0.019 0.000 1.060 223 V CA 2.349 64.662 62.300 0.021 0.000 1.030 223 V CB -1.080 30.751 31.823 0.014 0.000 0.643 223 V HN 0.546 nan 8.190 nan 0.000 0.445 224 A N -0.799 122.029 122.820 0.013 0.000 1.933 224 A HA -0.154 4.137 4.320 -0.049 0.000 0.218 224 A C 2.183 179.775 177.584 0.013 0.000 1.175 224 A CA 1.922 53.965 52.037 0.010 0.000 0.628 224 A CB -0.468 18.534 19.000 0.003 0.000 0.814 224 A HN 0.540 nan 8.150 nan 0.000 0.444 225 L N -1.030 120.203 121.223 0.016 0.000 2.095 225 L HA -0.060 4.250 4.340 -0.049 0.000 0.204 225 L C 2.463 179.349 176.870 0.026 0.000 1.080 225 L CA 0.707 55.558 54.840 0.019 0.000 0.759 225 L CB -0.419 41.652 42.059 0.020 0.000 0.914 225 L HN 0.328 nan 8.230 nan 0.000 0.439 226 L N -0.716 120.527 121.223 0.033 0.000 2.141 226 L HA -0.184 4.127 4.340 -0.049 0.000 0.209 226 L C 1.755 178.648 176.870 0.038 0.000 1.094 226 L CA 0.842 55.709 54.840 0.045 0.000 0.763 226 L CB -0.151 41.946 42.059 0.063 0.000 0.908 226 L HN 0.221 nan 8.230 nan 0.000 0.437 227 K N -1.906 118.511 120.400 0.029 0.000 3.443 227 K HA -0.185 4.105 4.320 -0.049 0.000 0.323 227 K C 0.320 176.934 176.600 0.023 0.000 0.757 227 K CA 1.879 58.179 56.287 0.022 0.000 1.417 227 K CB -1.316 31.196 32.500 0.019 0.000 1.338 227 K HN 0.250 nan 8.250 nan 0.000 0.459 228 T N 0.552 115.124 114.554 0.031 0.000 2.807 228 T HA 0.581 4.901 4.350 -0.049 0.000 0.279 228 T C 0.192 174.917 174.700 0.042 0.000 0.993 228 T CA 0.049 62.167 62.100 0.029 0.000 0.970 228 T CB 1.696 70.578 68.868 0.024 0.000 0.950 228 T HN 0.724 nan 8.240 nan 0.000 0.441 229 G N 3.240 112.059 108.800 0.032 0.000 2.698 229 G HA2 -0.098 3.832 3.960 -0.049 0.000 0.233 229 G HA3 -0.098 3.832 3.960 -0.049 0.000 0.233 229 G C -0.328 174.608 174.900 0.061 0.000 1.352 229 G CA -0.390 44.735 45.100 0.041 0.000 0.879 229 G HN 0.886 nan 8.290 nan 0.000 0.567 230 S N -0.747 115.003 115.700 0.084 0.000 2.671 230 S HA 0.854 5.295 4.470 -0.049 0.000 0.299 230 S C 0.716 175.402 174.600 0.144 0.000 1.116 230 S CA 0.195 58.446 58.200 0.084 0.000 0.912 230 S CB 1.595 64.827 63.200 0.054 0.000 1.130 230 S HN 2.166 nan 8.310 nan 0.000 0.501 231 A N 0.351 123.217 122.820 0.076 0.000 2.586 231 A HA 0.320 4.610 4.320 -0.049 0.000 0.231 231 A C 0.093 177.740 177.584 0.105 0.000 1.055 231 A CA 0.760 52.817 52.037 0.034 0.000 0.756 231 A CB -0.535 18.467 19.000 0.003 0.000 0.988 231 A HN 1.184 nan 8.150 nan 0.000 0.509 232 Y N -1.936 118.332 120.300 -0.052 0.000 2.449 232 Y HA 0.241 4.759 4.550 -0.055 0.000 0.283 232 Y C 1.291 177.120 175.900 -0.117 0.000 1.079 232 Y CA -0.124 57.902 58.100 -0.123 0.000 1.099 232 Y CB -0.292 38.042 38.460 -0.210 0.000 1.354 232 Y HN 0.436 nan 8.280 nan 0.000 0.569 233 Y N 1.923 122.090 120.300 -0.221 0.000 2.109 233 Y HA 0.005 4.525 4.550 -0.050 0.000 0.285 233 Y C 2.853 178.730 175.900 -0.038 0.000 1.131 233 Y CA 2.289 60.323 58.100 -0.110 0.000 1.121 233 Y CB -0.801 37.536 38.460 -0.205 0.000 0.987 233 Y HN 0.289 nan 8.280 nan 0.000 0.495 234 A N -0.149 122.729 122.820 0.097 0.000 1.930 234 A HA -0.072 4.219 4.320 -0.049 0.000 0.217 234 A C -0.273 177.340 177.584 0.049 0.000 1.175 234 A CA 1.289 53.356 52.037 0.049 0.000 0.627 234 A CB -1.767 17.236 19.000 0.006 0.000 0.815 234 A HN 0.289 nan 8.150 nan 0.000 0.443 235 P HA -0.116 nan 4.420 nan 0.000 0.216 235 P C 1.794 179.133 177.300 0.065 0.000 1.153 235 P CA 1.973 65.108 63.100 0.058 0.000 0.848 235 P CB -0.121 31.616 31.700 0.061 0.000 0.787 236 A N 0.221 123.088 122.820 0.078 0.000 1.877 236 A HA -0.141 4.150 4.320 -0.049 0.000 0.216 236 A C 2.360 179.988 177.584 0.073 0.000 1.186 236 A CA 2.268 54.352 52.037 0.079 0.000 0.620 236 A CB -1.673 17.386 19.000 0.099 0.000 0.822 236 A HN 0.182 nan 8.150 nan 0.000 0.443 237 A N -0.168 122.698 122.820 0.077 0.000 1.948 237 A HA 0.070 4.361 4.320 -0.049 0.000 0.220 237 A C 2.488 180.101 177.584 0.049 0.000 1.177 237 A CA 2.363 54.435 52.037 0.058 0.000 0.636 237 A CB -0.988 18.041 19.000 0.048 0.000 0.815 237 A HN 1.093 nan 8.150 nan 0.000 0.449 238 A N -0.625 122.224 122.820 0.050 0.000 1.873 238 A HA 0.173 4.464 4.320 -0.049 0.000 0.215 238 A C 2.450 180.070 177.584 0.059 0.000 1.186 238 A CA 1.838 53.905 52.037 0.050 0.000 0.616 238 A CB -1.417 17.616 19.000 0.054 0.000 0.823 238 A HN 0.753 nan 8.150 nan 0.000 0.442 239 G N -0.012 108.823 108.800 0.058 0.000 2.440 239 G HA2 -0.177 3.753 3.960 -0.049 0.000 0.218 239 G HA3 -0.177 3.753 3.960 -0.049 0.000 0.218 239 G C 1.384 176.326 174.900 0.070 0.000 1.154 239 G CA 1.176 46.310 45.100 0.058 0.000 0.767 239 G HN 0.369 nan 8.290 nan 0.000 0.552 240 I N 0.750 121.358 120.570 0.064 0.000 2.439 240 I HA -0.015 4.126 4.170 -0.049 0.000 0.251 240 I C 1.823 177.981 176.117 0.068 0.000 1.139 240 I CA 0.349 61.687 61.300 0.063 0.000 1.438 240 I CB -0.999 37.031 38.000 0.049 0.000 1.085 240 I HN 0.328 nan 8.210 nan 0.000 0.427 244 E N 0.419 120.693 120.200 0.123 0.000 2.110 244 E HA -0.153 4.167 4.350 -0.049 0.000 0.193 244 E C 1.995 178.626 176.600 0.052 0.000 0.988 244 E CA 1.351 57.793 56.400 0.071 0.000 0.804 244 E CB -0.012 29.713 29.700 0.043 0.000 0.745 244 E HN 0.537 nan 8.360 nan 0.000 0.458 245 S N -0.236 115.505 115.700 0.068 0.000 2.399 245 S HA -0.153 4.287 4.470 -0.049 0.000 0.231 245 S C 1.620 176.214 174.600 -0.009 0.000 1.022 245 S CA 0.803 59.021 58.200 0.030 0.000 0.983 245 S CB -0.225 63.006 63.200 0.052 0.000 0.803 245 S HN 0.342 nan 8.310 nan 0.000 0.480 246 F N 1.605 121.469 119.950 -0.144 0.000 2.128 246 F HA 0.151 4.660 4.527 -0.030 0.000 0.295 246 F C 1.724 177.415 175.800 -0.181 0.000 1.100 246 F CA 1.239 59.054 58.000 -0.308 0.000 1.260 246 F CB -0.334 38.279 39.000 -0.644 0.000 1.009 246 F HN 0.149 nan 8.300 nan 0.000 0.476 247 L N 0.109 121.305 121.223 -0.045 0.000 2.141 247 L HA -0.132 4.178 4.340 -0.049 0.000 0.209 247 L C 1.753 178.517 176.870 -0.176 0.000 1.094 247 L CA 1.391 56.166 54.840 -0.108 0.000 0.763 247 L CB -0.429 41.657 42.059 0.047 0.000 0.908 247 L HN 0.047 nan 8.230 nan 0.000 0.437 248 K N -0.706 119.618 120.400 -0.126 0.000 2.397 248 K HA 0.015 4.306 4.320 -0.049 0.000 0.202 248 K C -0.114 176.410 176.600 -0.127 0.000 1.022 248 K CA -0.033 56.193 56.287 -0.102 0.000 1.141 248 K CB 0.274 32.744 32.500 -0.050 0.000 0.857 248 K HN -0.009 nan 8.250 nan 0.000 0.514 249 D N 1.660 121.940 120.400 -0.200 0.000 2.686 249 D HA -0.190 4.420 4.640 -0.049 0.000 0.235 249 D C 0.267 176.504 176.300 -0.105 0.000 1.160 249 D CA 0.867 54.753 54.000 -0.190 0.000 0.645 249 D CB -0.619 40.069 40.800 -0.186 0.000 1.039 249 D HN 0.228 nan 8.370 nan 0.000 0.423 250 K N 0.350 120.704 120.400 -0.077 0.000 2.228 250 K HA -0.016 4.275 4.320 -0.049 0.000 0.202 250 K C 0.908 177.492 176.600 -0.026 0.000 1.051 250 K CA 0.980 57.244 56.287 -0.040 0.000 0.960 250 K CB 0.075 32.563 32.500 -0.019 0.000 0.743 250 K HN 0.403 nan 8.250 nan 0.000 0.458 254 L N 7.010 128.298 121.223 0.109 0.000 2.401 254 L HA 0.612 4.922 4.340 -0.049 0.000 0.266 254 L C -2.477 174.459 176.870 0.110 0.000 0.991 254 L CA -1.810 53.096 54.840 0.109 0.000 0.818 254 L CB 2.864 44.979 42.059 0.093 0.000 1.321 254 L HN 0.240 nan 8.230 nan 0.000 0.413 255 P HA 0.122 nan 4.420 nan 0.000 0.269 255 P C -1.059 176.283 177.300 0.071 0.000 1.252 255 P CA -0.094 63.061 63.100 0.091 0.000 0.780 255 P CB 0.440 32.197 31.700 0.095 0.000 0.829 256 C N 2.714 122.054 119.300 0.067 0.000 3.171 256 C HA 0.738 5.169 4.460 -0.049 0.000 0.308 256 C C 0.377 175.401 174.990 0.057 0.000 1.334 256 C CA -0.799 58.256 59.018 0.062 0.000 1.473 256 C CB 1.804 29.598 27.740 0.090 0.000 1.866 256 C HN 0.586 nan 8.230 nan 0.000 0.465 257 A N 1.091 123.943 122.820 0.052 0.000 2.350 257 A HA 0.716 5.006 4.320 -0.049 0.000 0.293 257 A C 0.027 177.734 177.584 0.205 0.000 1.231 257 A CA 0.234 52.327 52.037 0.093 0.000 0.883 257 A CB -0.224 18.798 19.000 0.037 0.000 1.133 257 A HN 1.551 nan 8.150 nan 0.000 0.533 258 A N 2.831 125.789 122.820 0.230 0.000 2.498 258 A HA 0.681 4.972 4.320 -0.049 0.000 0.298 258 A C -0.186 177.398 177.584 -0.001 0.000 1.075 258 A CA -0.812 51.352 52.037 0.211 0.000 0.714 258 A CB 0.903 19.974 19.000 0.120 0.000 1.299 258 A HN 0.797 nan 8.150 nan 0.000 0.407 259 K N 1.236 121.412 120.400 -0.373 0.000 2.412 259 K HA 0.413 4.703 4.320 -0.049 0.000 0.284 259 K C -0.982 175.452 176.600 -0.276 0.000 1.046 259 K CA 0.056 55.904 56.287 -0.731 0.000 0.999 259 K CB 0.242 32.213 32.500 -0.882 0.000 0.941 259 K HN 0.412 nan 8.250 nan 0.000 0.474 260 V N 5.817 125.616 119.914 -0.192 0.000 2.435 260 V HA 0.219 4.309 4.120 -0.049 0.000 0.290 260 V C -0.131 175.920 176.094 -0.072 0.000 1.030 260 V CA -0.966 61.301 62.300 -0.056 0.000 0.881 260 V CB 1.462 33.312 31.823 0.045 0.000 0.983 260 V HN 0.711 nan 8.190 nan 0.000 0.445 261 K N 2.973 123.342 120.400 -0.052 0.000 2.237 261 K HA 0.498 4.788 4.320 -0.049 0.000 0.270 261 K C 0.450 177.034 176.600 -0.027 0.000 1.015 261 K CA -0.135 56.122 56.287 -0.051 0.000 0.949 261 K CB 1.031 33.504 32.500 -0.046 0.000 0.976 261 K HN 0.847 nan 8.250 nan 0.000 0.472 262 A N 1.439 124.243 122.820 -0.028 0.000 2.603 262 A HA 0.350 4.640 4.320 -0.049 0.000 0.235 262 A C 0.909 178.484 177.584 -0.015 0.000 1.035 262 A CA 1.295 53.323 52.037 -0.015 0.000 0.755 262 A CB -0.807 18.183 19.000 -0.017 0.000 0.954 262 A HN 0.885 nan 8.150 nan 0.000 0.511 266 G N 1.205 110.049 108.800 0.074 0.000 2.155 266 G HA2 -0.327 3.604 3.960 -0.049 0.000 0.257 266 G HA3 -0.327 3.604 3.960 -0.049 0.000 0.257 266 G C 0.187 175.115 174.900 0.047 0.000 0.983 266 G CA 0.345 45.474 45.100 0.048 0.000 0.676 266 G HN 0.313 nan 8.290 nan 0.000 0.528 267 L N 0.883 122.142 121.223 0.059 0.000 2.490 267 L HA 0.213 4.523 4.340 -0.049 0.000 0.274 267 L C 1.511 178.391 176.870 0.017 0.000 1.201 267 L CA 0.503 55.366 54.840 0.039 0.000 0.869 267 L CB 0.491 42.575 42.059 0.041 0.000 1.123 267 L HN 0.397 nan 8.230 nan 0.000 0.484 268 D N 0.823 121.231 120.400 0.012 0.000 2.339 268 D HA 0.005 4.616 4.640 -0.049 0.000 0.217 268 D C 0.083 176.382 176.300 -0.001 0.000 1.050 268 D CA -0.020 53.983 54.000 0.004 0.000 0.856 268 D CB 0.255 41.057 40.800 0.005 0.000 0.922 268 D HN 0.705 nan 8.370 nan 0.000 0.518 269 E N -0.943 119.256 120.200 -0.003 0.000 2.390 269 E HA 0.281 4.602 4.350 -0.049 0.000 0.280 269 E C -1.633 174.955 176.600 -0.020 0.000 0.992 269 E CA -1.000 55.393 56.400 -0.011 0.000 0.790 269 E CB 0.526 30.221 29.700 -0.008 0.000 1.248 269 E HN -0.316 nan 8.360 nan 0.000 0.447 270 D N 1.463 121.840 120.400 -0.038 0.000 2.450 270 D HA 0.299 4.909 4.640 -0.049 0.000 0.247 270 D C -0.490 175.765 176.300 -0.075 0.000 1.162 270 D CA 0.593 54.551 54.000 -0.070 0.000 0.879 270 D CB 0.528 41.272 40.800 -0.093 0.000 1.163 270 D HN 0.321 nan 8.370 nan 0.000 0.472 271 L N 1.541 122.706 121.223 -0.096 0.000 2.424 271 L HA 0.389 4.699 4.340 -0.049 0.000 0.258 271 L C -0.563 176.228 176.870 -0.133 0.000 0.995 271 L CA -1.070 53.734 54.840 -0.060 0.000 0.821 271 L CB 1.618 43.682 42.059 0.008 0.000 1.383 271 L HN 0.190 nan 8.230 nan 0.000 0.410 272 F N 1.895 121.834 119.950 -0.017 0.000 2.472 272 F HA 0.383 4.873 4.527 -0.063 0.000 0.364 272 F C 0.191 175.974 175.800 -0.029 0.000 1.090 272 F CA -0.001 57.986 58.000 -0.021 0.000 1.188 272 F CB 0.902 39.883 39.000 -0.031 0.000 1.105 272 F HN -0.059 nan 8.300 nan 0.000 0.536 273 V N 2.060 122.040 119.914 0.110 0.000 2.925 273 V HA 0.558 4.649 4.120 -0.049 0.000 0.311 273 V C 0.221 176.322 176.094 0.012 0.000 1.104 273 V CA -1.331 60.987 62.300 0.030 0.000 0.954 273 V CB 1.998 33.801 31.823 -0.033 0.000 1.022 273 V HN 0.807 nan 8.190 nan 0.000 0.427 274 G N 2.114 110.897 108.800 -0.029 0.000 2.389 274 G HA2 0.502 4.432 3.960 -0.049 0.000 0.287 274 G HA3 0.502 4.432 3.960 -0.049 0.000 0.287 274 G C -0.340 174.518 174.900 -0.070 0.000 1.126 274 G CA 0.270 45.348 45.100 -0.036 0.000 1.073 274 G HN 1.100 nan 8.290 nan 0.000 0.429 275 V N 0.510 120.407 119.914 -0.028 0.000 3.114 275 V HA 0.743 4.834 4.120 -0.049 0.000 0.308 275 V C -2.828 173.303 176.094 0.063 0.000 1.168 275 V CA -3.166 59.113 62.300 -0.035 0.000 1.015 275 V CB 2.281 34.088 31.823 -0.027 0.000 1.050 275 V HN 0.359 nan 8.190 nan 0.000 0.433 276 P HA 0.292 nan 4.420 nan 0.000 0.263 276 P C -0.420 176.951 177.300 0.119 0.000 1.195 276 P CA 0.715 63.887 63.100 0.120 0.000 0.762 276 P CB 0.231 32.006 31.700 0.125 0.000 0.799 277 T N 2.503 117.123 114.554 0.109 0.000 2.879 277 T HA 0.220 4.541 4.350 -0.049 0.000 0.290 277 T C -0.534 174.225 174.700 0.099 0.000 0.993 277 T CA -0.666 61.498 62.100 0.107 0.000 0.975 277 T CB 1.154 70.092 68.868 0.117 0.000 0.981 277 T HN 0.345 nan 8.240 nan 0.000 0.439 278 E N 3.530 123.780 120.200 0.084 0.000 2.290 278 E HA 0.282 4.603 4.350 -0.049 0.000 0.277 278 E C -0.721 175.927 176.600 0.081 0.000 1.035 278 E CA -0.270 56.171 56.400 0.068 0.000 0.873 278 E CB 0.488 30.215 29.700 0.046 0.000 1.029 278 E HN 0.521 nan 8.360 nan 0.000 0.419 279 I N 4.348 124.962 120.570 0.074 0.000 2.362 279 I HA 0.218 4.358 4.170 -0.049 0.000 0.289 279 I C 0.088 176.206 176.117 0.000 0.000 0.994 279 I CA -0.384 60.954 61.300 0.063 0.000 1.158 279 I CB 1.385 39.450 38.000 0.107 0.000 1.315 279 I HN 0.484 nan 8.210 nan 0.000 0.451 280 S N 4.090 119.766 115.700 -0.039 0.000 2.794 280 S HA 0.643 5.083 4.470 -0.049 0.000 0.299 280 S C 0.705 175.167 174.600 -0.231 0.000 1.179 280 S CA -0.153 57.981 58.200 -0.110 0.000 0.838 280 S CB 1.527 64.683 63.200 -0.073 0.000 1.206 280 S HN 0.599 nan 8.310 nan 0.000 0.523 281 A N 0.924 123.540 122.820 -0.341 0.000 2.076 281 A HA -0.027 4.263 4.320 -0.049 0.000 0.220 281 A C 1.477 178.906 177.584 -0.258 0.000 1.160 281 A CA 1.431 53.135 52.037 -0.556 0.000 0.653 281 A CB -1.089 17.677 19.000 -0.391 0.000 0.801 281 A HN 0.713 nan 8.150 nan 0.000 0.455 282 N N -0.240 118.403 118.700 -0.094 0.000 2.383 282 N HA 0.256 4.966 4.740 -0.049 0.000 0.192 282 N C 1.041 176.610 175.510 0.097 0.000 1.141 282 N CA 1.031 54.091 53.050 0.016 0.000 0.851 282 N CB 0.168 38.657 38.487 0.004 0.000 0.976 282 N HN 0.651 nan 8.380 nan 0.000 0.465 283 G N -0.017 108.866 108.800 0.137 0.000 2.499 283 G HA2 -0.253 3.677 3.960 -0.049 0.000 0.232 283 G HA3 -0.253 3.677 3.960 -0.049 0.000 0.232 283 G C -0.392 174.586 174.900 0.130 0.000 1.251 283 G CA -0.122 45.065 45.100 0.146 0.000 0.917 283 G HN 0.370 nan 8.290 nan 0.000 0.580 284 V N -2.015 118.034 119.914 0.224 0.000 2.769 284 V HA 0.958 5.048 4.120 -0.049 0.000 0.312 284 V C 0.140 176.307 176.094 0.121 0.000 1.058 284 V CA -0.116 62.298 62.300 0.191 0.000 0.952 284 V CB 1.841 33.814 31.823 0.249 0.000 1.019 284 V HN 1.374 nan 8.190 nan 0.000 0.445 285 R N 3.544 124.101 120.500 0.095 0.000 2.512 285 R HA 0.514 4.824 4.340 -0.049 0.000 0.291 285 R C -3.120 173.222 176.300 0.069 0.000 1.097 285 R CA -1.545 54.594 56.100 0.065 0.000 0.940 285 R CB 2.807 33.135 30.300 0.045 0.000 1.198 285 R HN 0.709 nan 8.270 nan 0.000 0.429 286 P HA 0.178 nan 4.420 nan 0.000 0.275 286 P C -0.615 176.733 177.300 0.080 0.000 1.228 286 P CA -0.043 63.111 63.100 0.091 0.000 0.786 286 P CB 1.188 32.946 31.700 0.097 0.000 0.927 287 I N 1.286 121.920 120.570 0.106 0.000 2.433 287 I HA 0.278 4.419 4.170 -0.049 0.000 0.292 287 I C 0.681 176.847 176.117 0.082 0.000 1.001 287 I CA -0.873 60.465 61.300 0.064 0.000 1.119 287 I CB 2.008 40.043 38.000 0.057 0.000 1.289 287 I HN 0.326 nan 8.210 nan 0.000 0.438 288 E N 6.136 126.286 120.200 -0.083 0.000 2.152 288 E HA 0.391 4.712 4.350 -0.049 0.000 0.285 288 E C -0.936 175.588 176.600 -0.126 0.000 1.043 288 E CA -0.596 55.610 56.400 -0.323 0.000 0.839 288 E CB 1.066 30.467 29.700 -0.497 0.000 1.069 288 E HN 0.457 nan 8.360 nan 0.000 0.399 289 V N 1.239 121.172 119.914 0.031 0.000 2.769 289 V HA 0.464 4.554 4.120 -0.049 0.000 0.312 289 V C -0.103 176.020 176.094 0.049 0.000 1.058 289 V CA -0.962 61.357 62.300 0.032 0.000 0.952 289 V CB 1.699 33.551 31.823 0.050 0.000 1.019 289 V HN 0.663 nan 8.190 nan 0.000 0.445 290 E N 3.505 123.710 120.200 0.008 0.000 2.376 290 E HA 0.436 4.757 4.350 -0.049 0.000 0.266 290 E C -0.292 176.339 176.600 0.051 0.000 1.009 290 E CA 0.173 56.584 56.400 0.020 0.000 0.902 290 E CB 0.965 30.662 29.700 -0.004 0.000 0.972 290 E HN 0.772 nan 8.360 nan 0.000 0.439 291 I N -1.430 119.184 120.570 0.072 0.000 3.074 291 I HA 0.447 4.588 4.170 -0.049 0.000 0.310 291 I C -0.000 176.149 176.117 0.054 0.000 1.153 291 I CA -1.201 60.141 61.300 0.071 0.000 0.993 291 I CB 2.021 40.081 38.000 0.100 0.000 1.237 291 I HN 0.386 nan 8.210 nan 0.000 0.443 292 S N 1.185 116.912 115.700 0.046 0.000 2.585 292 S HA 0.061 4.502 4.470 -0.049 0.000 0.273 292 S C 0.726 175.349 174.600 0.039 0.000 1.339 292 S CA -0.078 58.144 58.200 0.037 0.000 1.028 292 S CB 1.193 64.414 63.200 0.034 0.000 0.906 292 S HN 0.831 nan 8.310 nan 0.000 0.528 293 D N 1.304 121.723 120.400 0.031 0.000 2.154 293 D HA -0.232 4.379 4.640 -0.049 0.000 0.190 293 D C 1.770 178.088 176.300 0.029 0.000 1.003 293 D CA 1.916 55.933 54.000 0.029 0.000 0.849 293 D CB -0.189 40.624 40.800 0.022 0.000 0.942 293 D HN 0.804 nan 8.370 nan 0.000 0.446 294 K N 0.578 120.995 120.400 0.028 0.000 2.009 294 K HA -0.187 4.104 4.320 -0.049 0.000 0.210 294 K C 2.128 178.745 176.600 0.029 0.000 1.049 294 K CA 1.567 57.870 56.287 0.027 0.000 0.929 294 K CB -0.044 32.472 32.500 0.027 0.000 0.714 294 K HN 0.114 nan 8.250 nan 0.000 0.440 295 E N -0.175 120.046 120.200 0.035 0.000 2.118 295 E HA -0.236 4.085 4.350 -0.049 0.000 0.195 295 E C 2.118 178.736 176.600 0.030 0.000 0.992 295 E CA 1.087 57.509 56.400 0.037 0.000 0.804 295 E CB -0.031 29.697 29.700 0.047 0.000 0.741 295 E HN 0.123 nan 8.360 nan 0.000 0.458 296 R N 1.440 121.963 120.500 0.038 0.000 2.092 296 R HA -0.122 4.188 4.340 -0.049 0.000 0.231 296 R C 1.607 177.922 176.300 0.025 0.000 1.119 296 R CA 1.567 57.691 56.100 0.040 0.000 0.970 296 R CB -0.161 30.172 30.300 0.055 0.000 0.864 296 R HN 0.209 nan 8.270 nan 0.000 0.440 297 E N -0.198 120.016 120.200 0.023 0.000 2.077 297 E HA -0.204 4.116 4.350 -0.049 0.000 0.193 297 E C 2.054 178.662 176.600 0.012 0.000 0.989 297 E CA 1.359 57.769 56.400 0.018 0.000 0.800 297 E CB -0.039 29.671 29.700 0.017 0.000 0.746 297 E HN 0.486 nan 8.360 nan 0.000 0.452 298 Q N 0.222 120.030 119.800 0.013 0.000 2.119 298 Q HA -0.145 4.165 4.340 -0.049 0.000 0.201 298 Q C 2.215 178.214 176.000 -0.001 0.000 0.972 298 Q CA 0.715 56.523 55.803 0.009 0.000 0.847 298 Q CB -0.044 28.703 28.738 0.015 0.000 0.903 298 Q HN 0.172 nan 8.270 nan 0.000 0.433 299 L N 0.781 121.999 121.223 -0.009 0.000 2.141 299 L HA -0.199 4.111 4.340 -0.049 0.000 0.209 299 L C 2.280 179.137 176.870 -0.021 0.000 1.094 299 L CA 1.677 56.497 54.840 -0.033 0.000 0.763 299 L CB -0.329 41.690 42.059 -0.066 0.000 0.908 299 L HN 0.126 nan 8.230 nan 0.000 0.437 300 Q N -0.889 118.908 119.800 -0.005 0.000 2.181 300 Q HA -0.153 4.158 4.340 -0.049 0.000 0.205 300 Q C 2.061 178.061 176.000 0.001 0.000 0.980 300 Q CA 2.048 57.852 55.803 0.002 0.000 0.862 300 Q CB -0.404 28.340 28.738 0.009 0.000 0.905 300 Q HN 0.427 nan 8.270 nan 0.000 0.429 301 V N -0.252 119.662 119.914 0.000 0.000 2.343 301 V HA -0.233 3.857 4.120 -0.049 0.000 0.247 301 V C 2.302 178.396 176.094 -0.001 0.000 1.051 301 V CA 1.863 64.164 62.300 0.002 0.000 1.036 301 V CB -0.893 30.932 31.823 0.003 0.000 0.654 301 V HN 0.457 nan 8.190 nan 0.000 0.451 302 S N -0.430 115.265 115.700 -0.008 0.000 2.368 302 S HA -0.127 4.314 4.470 -0.049 0.000 0.224 302 S C 1.954 176.549 174.600 -0.008 0.000 1.029 302 S CA 1.521 59.714 58.200 -0.012 0.000 0.988 302 S CB -0.343 62.841 63.200 -0.026 0.000 0.838 302 S HN 0.496 nan 8.310 nan 0.000 0.462 303 I N 2.023 122.587 120.570 -0.010 0.000 2.163 303 I HA -0.221 3.920 4.170 -0.049 0.000 0.243 303 I C 2.248 178.368 176.117 0.005 0.000 1.085 303 I CA 1.253 62.552 61.300 -0.002 0.000 1.347 303 I CB -0.513 37.486 38.000 -0.001 0.000 1.044 303 I HN 0.319 nan 8.210 nan 0.000 0.408 304 N N 1.097 119.800 118.700 0.005 0.000 2.120 304 N HA -0.152 4.558 4.740 -0.049 0.000 0.188 304 N C 1.882 177.396 175.510 0.007 0.000 1.024 304 N CA 1.692 54.746 53.050 0.007 0.000 0.852 304 N CB -0.504 37.986 38.487 0.006 0.000 1.003 304 N HN 0.373 nan 8.380 nan 0.000 0.424 305 A N 0.799 123.622 122.820 0.006 0.000 1.933 305 A HA -0.071 4.220 4.320 -0.049 0.000 0.218 305 A C 2.324 179.913 177.584 0.008 0.000 1.175 305 A CA 0.993 53.033 52.037 0.006 0.000 0.628 305 A CB -0.651 18.352 19.000 0.005 0.000 0.814 305 A HN 0.232 nan 8.150 nan 0.000 0.444 306 I N -0.529 120.047 120.570 0.010 0.000 2.202 306 I HA -0.244 3.896 4.170 -0.049 0.000 0.242 306 I C 2.393 178.523 176.117 0.021 0.000 1.091 306 I CA 1.465 62.775 61.300 0.018 0.000 1.368 306 I CB -0.230 37.786 38.000 0.027 0.000 1.058 306 I HN 0.236 nan 8.210 nan 0.000 0.410 307 K N 0.303 120.715 120.400 0.018 0.000 2.103 307 K HA -0.272 4.018 4.320 -0.049 0.000 0.207 307 K C 1.702 178.311 176.600 0.014 0.000 1.048 307 K CA 2.087 58.384 56.287 0.017 0.000 0.930 307 K CB -0.297 32.211 32.500 0.013 0.000 0.716 307 K HN 0.316 nan 8.250 nan 0.000 0.444 308 D N 0.720 121.127 120.400 0.012 0.000 2.103 308 D HA -0.093 4.518 4.640 -0.049 0.000 0.199 308 D C 1.838 178.144 176.300 0.011 0.000 0.978 308 D CA 0.769 54.776 54.000 0.011 0.000 0.829 308 D CB 0.081 40.886 40.800 0.009 0.000 0.981 308 D HN 0.026 nan 8.370 nan 0.000 0.464 309 L N 0.308 121.538 121.223 0.011 0.000 2.042 309 L HA -0.172 4.138 4.340 -0.049 0.000 0.210 309 L C 2.159 179.037 176.870 0.013 0.000 1.076 309 L CA 0.925 55.771 54.840 0.011 0.000 0.749 309 L CB -0.547 41.516 42.059 0.007 0.000 0.893 309 L HN 0.126 nan 8.230 nan 0.000 0.432 310 N N 0.415 119.125 118.700 0.016 0.000 2.104 310 N HA -0.218 4.492 4.740 -0.049 0.000 0.190 310 N C 2.058 177.577 175.510 0.015 0.000 1.024 310 N CA 2.060 55.121 53.050 0.018 0.000 0.853 310 N CB -0.431 38.070 38.487 0.025 0.000 1.008 310 N HN 0.375 nan 8.380 nan 0.000 0.424 311 K N 1.023 121.431 120.400 0.013 0.000 2.025 311 K HA 0.173 4.464 4.320 -0.049 0.000 0.207 311 K C 2.237 178.845 176.600 0.013 0.000 1.049 311 K CA 1.454 57.748 56.287 0.012 0.000 0.933 311 K CB -1.207 31.299 32.500 0.010 0.000 0.714 311 K HN 0.294 nan 8.250 nan 0.000 0.438 312 A N 1.113 123.941 122.820 0.013 0.000 1.908 312 A HA 0.189 4.479 4.320 -0.049 0.000 0.218 312 A C 2.777 180.371 177.584 0.018 0.000 1.181 312 A CA 2.300 54.346 52.037 0.014 0.000 0.627 312 A CB -0.844 18.163 19.000 0.013 0.000 0.818 312 A HN 0.912 nan 8.150 nan 0.000 0.445 313 A N -0.266 122.566 122.820 0.020 0.000 1.898 313 A HA 0.219 4.510 4.320 -0.049 0.000 0.216 313 A C 2.517 180.121 177.584 0.033 0.000 1.181 313 A CA 1.932 53.986 52.037 0.029 0.000 0.620 313 A CB -1.033 17.984 19.000 0.027 0.000 0.819 313 A HN 1.057 nan 8.150 nan 0.000 0.442 314 A N 0.024 122.857 122.820 0.023 0.000 1.883 314 A HA -0.216 4.075 4.320 -0.049 0.000 0.217 314 A C 1.908 179.506 177.584 0.024 0.000 1.186 314 A CA 1.856 53.906 52.037 0.021 0.000 0.624 314 A CB -0.604 18.404 19.000 0.013 0.000 0.822 314 A HN 0.640 nan 8.150 nan 0.000 0.444 315 E N -0.291 119.921 120.200 0.020 0.000 2.031 315 E HA -0.167 4.154 4.350 -0.049 0.000 0.193 315 E C 1.893 178.506 176.600 0.022 0.000 0.994 315 E CA 1.364 57.775 56.400 0.018 0.000 0.800 315 E CB -0.356 29.353 29.700 0.014 0.000 0.752 315 E HN 0.675 nan 8.360 nan 0.000 0.447 316 I N 1.032 121.616 120.570 0.024 0.000 2.248 316 I HA -0.305 3.836 4.170 -0.049 0.000 0.248 316 I C 2.191 178.328 176.117 0.034 0.000 1.107 316 I CA 1.117 62.433 61.300 0.026 0.000 1.373 316 I CB -0.208 37.808 38.000 0.028 0.000 1.055 316 I HN 0.139 nan 8.210 nan 0.000 0.418 317 L N 0.089 121.341 121.223 0.048 0.000 2.551 317 L HA 0.018 4.328 4.340 -0.049 0.000 0.228 317 L C 1.150 178.049 176.870 0.048 0.000 1.153 317 L CA -0.150 54.729 54.840 0.064 0.000 0.851 317 L CB -0.392 41.723 42.059 0.092 0.000 0.959 317 L HN 0.231 nan 8.230 nan 0.000 0.451 318 A N 0.000 122.840 122.820 0.033 0.000 2.254 318 A HA 0.000 4.290 4.320 -0.049 0.000 0.244 318 A CA 0.000 52.052 52.037 0.025 0.000 0.836 318 A CB 0.000 19.012 19.000 0.020 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486