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 1so8_1_A DATA FIRST_RESID 6 DATA SEQUENCE RSVKGLVAVI TGGASGLGLA TAERLVGQGA SAVLLDLPNS GGEAQAKKLG DATA SEQUENCE NNCVFAPADV TSEKDVQTAL ALAKGKFGRV DVAVNCAGIX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFQ RVLDVNLMGT FNVIRLVAGE MGQNEPDQGG QRGVIINTAS DATA SEQUENCE VAAFEGQVGQ AAYSASKGGI VGMTLPIARD LAPIGIRVMT IAPGLFGTPL DATA SEQUENCE LTXXXXXXXX XXXXXXXXXX XXXDPAEYAH LVQAIIENPF LNGEVIRL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.316 176.300 0.026 0.000 0.893 6 R CA 0.000 56.123 56.100 0.038 0.000 0.921 6 R CB 0.000 30.328 30.300 0.047 0.000 0.687 7 S N -0.033 115.678 115.700 0.018 0.000 2.541 7 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 7 S C 0.801 175.404 174.600 0.005 0.000 1.112 7 S CA -0.554 57.653 58.200 0.012 0.000 0.925 7 S CB 1.984 65.189 63.200 0.008 0.000 1.067 7 S HN 0.152 nan 8.310 nan 0.000 0.479 8 V N 1.865 121.780 119.914 0.001 0.000 3.623 8 V HA 0.378 4.498 4.120 -0.000 0.000 0.271 8 V C 0.540 176.622 176.094 -0.020 0.000 1.248 8 V CA 0.271 62.567 62.300 -0.008 0.000 1.156 8 V CB -1.109 30.710 31.823 -0.007 0.000 0.870 8 V HN 0.706 nan 8.190 nan 0.000 0.453 9 K N 1.733 122.124 120.400 -0.016 0.000 2.447 9 K HA 0.421 4.741 4.320 -0.000 0.000 0.281 9 K C 1.311 177.896 176.600 -0.025 0.000 1.031 9 K CA 0.826 57.100 56.287 -0.022 0.000 1.019 9 K CB 0.415 32.907 32.500 -0.013 0.000 0.918 9 K HN 0.576 nan 8.250 nan 0.000 0.476 10 G N 2.339 111.115 108.800 -0.040 0.000 2.241 10 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 10 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 10 G C 0.181 175.051 174.900 -0.050 0.000 0.998 10 G CA -0.311 44.766 45.100 -0.039 0.000 0.621 10 G HN 0.458 nan 8.290 nan 0.000 0.519 11 L N 1.017 122.209 121.223 -0.052 0.000 2.417 11 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 11 L C 0.622 177.436 176.870 -0.094 0.000 1.158 11 L CA -0.746 54.064 54.840 -0.051 0.000 0.819 11 L CB 1.383 43.422 42.059 -0.033 0.000 1.112 11 L HN -0.034 nan 8.230 nan 0.000 0.458 12 V N 2.084 121.954 119.914 -0.073 0.000 2.370 12 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 12 V C 0.198 176.266 176.094 -0.043 0.000 1.023 12 V CA -0.478 61.760 62.300 -0.102 0.000 0.857 12 V CB 1.308 33.120 31.823 -0.019 0.000 0.985 12 V HN 0.852 nan 8.190 nan 0.000 0.443 13 A N 4.817 127.606 122.820 -0.051 0.000 2.343 13 A HA 0.834 5.154 4.320 -0.000 0.000 0.316 13 A C -0.798 176.804 177.584 0.030 0.000 1.104 13 A CA -0.555 51.481 52.037 -0.003 0.000 0.768 13 A CB 1.650 20.646 19.000 -0.005 0.000 1.213 13 A HN 0.606 nan 8.150 nan 0.000 0.456 14 V N 3.794 123.736 119.914 0.047 0.000 2.394 14 V HA 0.385 4.505 4.120 -0.000 0.000 0.282 14 V C -0.335 175.796 176.094 0.062 0.000 1.031 14 V CA -0.036 62.301 62.300 0.062 0.000 0.881 14 V CB 0.985 32.843 31.823 0.057 0.000 0.982 14 V HN 0.696 nan 8.190 nan 0.000 0.451 15 I N 4.770 125.383 120.570 0.072 0.000 2.411 15 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 15 I C 0.569 176.732 176.117 0.076 0.000 1.012 15 I CA -0.405 60.941 61.300 0.077 0.000 1.119 15 I CB 2.086 40.135 38.000 0.082 0.000 1.261 15 I HN 0.672 nan 8.210 nan 0.000 0.448 16 T N 1.523 116.117 114.554 0.066 0.000 2.913 16 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 16 T C 1.163 175.895 174.700 0.054 0.000 1.029 16 T CA 0.247 62.382 62.100 0.057 0.000 1.104 16 T CB 1.447 70.341 68.868 0.044 0.000 0.964 16 T HN 1.058 nan 8.240 nan 0.000 0.532 17 G N 1.313 110.146 108.800 0.055 0.000 2.249 17 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.273 17 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.273 17 G C 0.908 175.836 174.900 0.045 0.000 1.036 17 G CA 0.210 45.335 45.100 0.041 0.000 0.824 17 G HN 1.468 nan 8.290 nan 0.000 0.504 18 G N -0.548 108.298 108.800 0.076 0.000 2.744 18 G HA2 0.345 4.305 3.960 -0.000 0.000 0.211 18 G HA3 0.345 4.305 3.960 -0.000 0.000 0.211 18 G C 1.636 176.571 174.900 0.057 0.000 1.143 18 G CA 1.550 46.695 45.100 0.075 0.000 0.788 18 G HN 1.453 nan 8.290 nan 0.000 0.534 19 A N -0.071 122.777 122.820 0.047 0.000 2.119 19 A HA 0.454 4.774 4.320 -0.000 0.000 0.216 19 A C 1.469 179.041 177.584 -0.020 0.000 1.152 19 A CA 1.361 53.393 52.037 -0.009 0.000 0.708 19 A CB -0.093 18.886 19.000 -0.034 0.000 0.805 19 A HN 0.905 nan 8.150 nan 0.000 0.460 20 S N -4.720 110.975 115.700 -0.008 0.000 2.661 20 S HA 0.599 5.069 4.470 -0.000 0.000 0.268 20 S C 0.548 175.133 174.600 -0.025 0.000 1.162 20 S CA 0.186 58.375 58.200 -0.018 0.000 0.817 20 S CB 0.375 63.562 63.200 -0.022 0.000 1.141 20 S HN 2.047 nan 8.310 nan 0.000 0.477 21 G N 0.770 109.550 108.800 -0.033 0.000 2.582 21 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.288 21 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.288 21 G C 0.684 175.539 174.900 -0.076 0.000 1.247 21 G CA 0.351 45.417 45.100 -0.056 0.000 0.972 21 G HN 1.353 nan 8.290 nan 0.000 0.557 22 L N 1.398 122.527 121.223 -0.157 0.000 2.083 22 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 22 L C 3.289 180.097 176.870 -0.103 0.000 1.083 22 L CA 1.851 56.536 54.840 -0.257 0.000 0.752 22 L CB -1.115 40.512 42.059 -0.721 0.000 0.899 22 L HN 0.768 nan 8.230 nan 0.000 0.433 23 G N 0.550 109.311 108.800 -0.065 0.000 2.433 23 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 23 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 23 G C 1.569 176.493 174.900 0.040 0.000 1.186 23 G CA 0.826 45.937 45.100 0.018 0.000 0.779 23 G HN 0.223 nan 8.290 nan 0.000 0.543 24 L N 1.428 122.662 121.223 0.018 0.000 2.046 24 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 24 L C 3.061 179.951 176.870 0.033 0.000 1.077 24 L CA 2.187 57.040 54.840 0.023 0.000 0.747 24 L CB -0.751 41.310 42.059 0.005 0.000 0.896 24 L HN 0.243 nan 8.230 nan 0.000 0.432 25 A N -1.718 121.122 122.820 0.033 0.000 1.933 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 25 A C 2.257 179.892 177.584 0.085 0.000 1.175 25 A CA 2.266 54.335 52.037 0.053 0.000 0.628 25 A CB -1.143 17.891 19.000 0.057 0.000 0.814 25 A HN 0.522 nan 8.150 nan 0.000 0.444 26 T N 0.018 114.644 114.554 0.119 0.000 2.857 26 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 26 T C 2.231 176.979 174.700 0.080 0.000 1.048 26 T CA 1.330 63.513 62.100 0.138 0.000 1.139 26 T CB -0.358 68.632 68.868 0.204 0.000 0.874 26 T HN 0.585 nan 8.240 nan 0.000 0.455 27 A N 1.839 124.698 122.820 0.066 0.000 1.877 27 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 27 A C 2.188 179.790 177.584 0.030 0.000 1.186 27 A CA 1.581 53.646 52.037 0.046 0.000 0.620 27 A CB -0.542 18.489 19.000 0.051 0.000 0.822 27 A HN 0.566 nan 8.150 nan 0.000 0.443 28 E N -0.837 119.381 120.200 0.030 0.000 2.058 28 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 28 E C 2.285 178.893 176.600 0.012 0.000 0.997 28 E CA 1.418 57.829 56.400 0.018 0.000 0.801 28 E CB -0.180 29.530 29.700 0.017 0.000 0.746 28 E HN 0.503 nan 8.360 nan 0.000 0.450 29 R N 1.427 121.939 120.500 0.020 0.000 2.070 29 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 29 R C 2.165 178.466 176.300 0.002 0.000 1.137 29 R CA 1.377 57.483 56.100 0.010 0.000 0.945 29 R CB -0.661 29.655 30.300 0.027 0.000 0.845 29 R HN 0.152 nan 8.270 nan 0.000 0.430 30 L N -0.314 120.915 121.223 0.009 0.000 2.046 30 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 30 L C 2.357 179.213 176.870 -0.022 0.000 1.077 30 L CA 1.215 56.052 54.840 -0.005 0.000 0.747 30 L CB -0.517 41.540 42.059 -0.003 0.000 0.896 30 L HN 0.071 nan 8.230 nan 0.000 0.432 31 V N 0.227 120.129 119.914 -0.020 0.000 2.427 31 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 31 V C 2.551 178.632 176.094 -0.022 0.000 1.051 31 V CA 1.885 64.167 62.300 -0.029 0.000 1.048 31 V CB -1.102 30.712 31.823 -0.015 0.000 0.666 31 V HN 0.578 nan 8.190 nan 0.000 0.456 32 G N -1.261 107.531 108.800 -0.014 0.000 2.471 32 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 32 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 32 G C 1.349 176.238 174.900 -0.019 0.000 1.125 32 G CA 0.211 45.302 45.100 -0.015 0.000 0.775 32 G HN 0.463 nan 8.290 nan 0.000 0.548 33 Q N -0.291 119.496 119.800 -0.021 0.000 2.280 33 Q HA 0.209 4.549 4.340 -0.000 0.000 0.201 33 Q C 1.615 177.601 176.000 -0.022 0.000 0.890 33 Q CA 0.568 56.359 55.803 -0.021 0.000 0.947 33 Q CB 0.751 29.479 28.738 -0.017 0.000 1.081 33 Q HN 0.533 nan 8.270 nan 0.000 0.502 34 G N 0.051 108.834 108.800 -0.028 0.000 2.179 34 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 34 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 34 G C 0.329 175.196 174.900 -0.056 0.000 0.990 34 G CA 0.061 45.141 45.100 -0.034 0.000 0.646 34 G HN 0.557 nan 8.290 nan 0.000 0.517 35 A N -0.201 122.578 122.820 -0.068 0.000 2.242 35 A HA 0.890 5.210 4.320 -0.000 0.000 0.304 35 A C 0.546 178.022 177.584 -0.180 0.000 1.100 35 A CA 0.553 52.526 52.037 -0.106 0.000 0.860 35 A CB 0.997 19.949 19.000 -0.080 0.000 1.168 35 A HN 0.983 nan 8.150 nan 0.000 0.503 36 S N -0.716 114.802 115.700 -0.303 0.000 2.509 36 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 36 S C -0.269 174.086 174.600 -0.409 0.000 1.118 36 S CA -0.051 57.805 58.200 -0.574 0.000 1.074 36 S CB 1.569 64.016 63.200 -1.256 0.000 1.038 36 S HN 1.331 nan 8.310 nan 0.000 0.498 37 A N 2.021 124.675 122.820 -0.277 0.000 2.414 37 A HA 0.775 5.095 4.320 -0.000 0.000 0.306 37 A C -1.177 176.478 177.584 0.119 0.000 1.054 37 A CA -0.657 51.349 52.037 -0.052 0.000 0.724 37 A CB 1.198 20.197 19.000 -0.002 0.000 1.267 37 A HN 0.603 nan 8.150 nan 0.000 0.418 38 V N 3.229 123.231 119.914 0.148 0.000 2.378 38 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 38 V C -0.342 175.841 176.094 0.148 0.000 1.016 38 V CA -0.247 62.171 62.300 0.196 0.000 0.840 38 V CB 1.138 33.069 31.823 0.180 0.000 0.994 38 V HN 0.728 nan 8.190 nan 0.000 0.431 39 L N 6.078 127.414 121.223 0.188 0.000 2.283 39 L HA 0.458 4.798 4.340 -0.000 0.000 0.287 39 L C -0.204 176.796 176.870 0.218 0.000 1.073 39 L CA -0.084 54.883 54.840 0.211 0.000 0.822 39 L CB 0.847 43.064 42.059 0.264 0.000 1.186 39 L HN 0.504 nan 8.230 nan 0.000 0.436 40 L N 4.652 125.955 121.223 0.133 0.000 2.255 40 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 40 L C -0.812 176.128 176.870 0.117 0.000 1.046 40 L CA 0.184 55.064 54.840 0.066 0.000 0.816 40 L CB 0.683 42.763 42.059 0.034 0.000 1.197 40 L HN 0.626 nan 8.230 nan 0.000 0.427 41 D N 3.350 123.853 120.400 0.172 0.000 2.639 41 D HA 0.323 4.963 4.640 -0.000 0.000 0.271 41 D C -0.744 175.691 176.300 0.226 0.000 1.254 41 D CA -0.465 53.666 54.000 0.219 0.000 0.810 41 D CB 1.989 42.959 40.800 0.282 0.000 1.351 41 D HN 0.318 nan 8.370 nan 0.000 0.427 42 L N 1.474 122.798 121.223 0.169 0.000 2.483 42 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 42 L C -1.877 175.139 176.870 0.244 0.000 1.220 42 L CA -1.113 53.811 54.840 0.141 0.000 0.833 42 L CB -0.001 42.109 42.059 0.086 0.000 1.102 42 L HN 0.173 nan 8.230 nan 0.000 0.490 43 P HA 0.060 nan 4.420 nan 0.000 0.268 43 P C -0.406 176.983 177.300 0.148 0.000 1.205 43 P CA 0.060 63.298 63.100 0.230 0.000 0.771 43 P CB 0.366 32.140 31.700 0.123 0.000 0.858 44 N N -0.269 118.501 118.700 0.116 0.000 2.782 44 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 44 N C 0.604 176.117 175.510 0.004 0.000 1.101 44 N CA 1.391 54.461 53.050 0.033 0.000 0.764 44 N CB -1.851 36.656 38.487 0.034 0.000 1.122 44 N HN 0.554 nan 8.380 nan 0.000 0.561 45 S N -1.568 114.133 115.700 0.002 0.000 2.528 45 S HA 0.362 4.832 4.470 -0.000 0.000 0.219 45 S C 1.550 176.093 174.600 -0.095 0.000 0.985 45 S CA 1.122 59.311 58.200 -0.018 0.000 0.914 45 S CB 0.729 63.952 63.200 0.039 0.000 0.776 45 S HN 1.031 nan 8.310 nan 0.000 0.526 46 G N 0.304 108.994 108.800 -0.183 0.000 2.159 46 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.227 46 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.227 46 G C 0.883 175.574 174.900 -0.348 0.000 0.986 46 G CA 0.084 45.059 45.100 -0.210 0.000 0.651 46 G HN 0.894 nan 8.290 nan 0.000 0.523 47 G N 0.063 108.496 108.800 -0.613 0.000 2.422 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.218 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.218 47 G C 1.196 175.438 174.900 -1.096 0.000 1.140 47 G CA 1.596 46.182 45.100 -0.858 0.000 0.775 47 G HN 0.634 nan 8.290 nan 0.000 0.545 48 E N 0.415 119.837 120.200 -1.296 0.000 2.051 48 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 48 E C 2.774 179.236 176.600 -0.230 0.000 0.991 48 E CA 0.934 57.003 56.400 -0.552 0.000 0.799 48 E CB -0.188 29.368 29.700 -0.239 0.000 0.748 48 E HN 0.332 nan 8.360 nan 0.000 0.449 49 A N 0.849 123.538 122.820 -0.219 0.000 1.898 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 49 A C 2.140 179.670 177.584 -0.090 0.000 1.181 49 A CA 1.248 53.215 52.037 -0.115 0.000 0.620 49 A CB -0.399 18.540 19.000 -0.101 0.000 0.819 49 A HN 0.235 nan 8.150 nan 0.000 0.442 50 Q N -0.359 119.370 119.800 -0.119 0.000 2.084 50 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 50 Q C 2.437 178.423 176.000 -0.023 0.000 0.978 50 Q CA 1.652 57.416 55.803 -0.065 0.000 0.844 50 Q CB -0.884 27.812 28.738 -0.070 0.000 0.898 50 Q HN 0.643 nan 8.270 nan 0.000 0.426 51 A N 1.383 124.193 122.820 -0.017 0.000 1.908 51 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 51 A C 2.169 179.786 177.584 0.054 0.000 1.181 51 A CA 1.907 53.981 52.037 0.063 0.000 0.627 51 A CB -0.468 18.619 19.000 0.145 0.000 0.818 51 A HN 0.325 nan 8.150 nan 0.000 0.445 52 K N -0.043 120.373 120.400 0.026 0.000 2.009 52 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 52 K C 1.971 178.584 176.600 0.021 0.000 1.049 52 K CA 1.848 58.151 56.287 0.026 0.000 0.929 52 K CB -0.196 32.309 32.500 0.008 0.000 0.714 52 K HN 0.436 nan 8.250 nan 0.000 0.440 53 K N 0.408 120.813 120.400 0.007 0.000 2.209 53 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 53 K C 1.883 178.493 176.600 0.015 0.000 1.048 53 K CA 0.943 57.233 56.287 0.007 0.000 0.940 53 K CB -0.025 32.473 32.500 -0.004 0.000 0.729 53 K HN 0.223 nan 8.250 nan 0.000 0.451 54 L N 0.091 121.328 121.223 0.025 0.000 2.552 54 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 54 L C 0.886 177.780 176.870 0.039 0.000 1.146 54 L CA 0.139 54.997 54.840 0.030 0.000 0.858 54 L CB -0.359 41.723 42.059 0.038 0.000 0.969 54 L HN 0.360 nan 8.230 nan 0.000 0.451 55 G N 0.640 109.467 108.800 0.046 0.000 2.603 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 55 G C 0.143 175.094 174.900 0.085 0.000 1.286 55 G CA -0.119 45.013 45.100 0.053 0.000 0.871 55 G HN 0.326 nan 8.290 nan 0.000 0.568 56 N N -0.017 118.735 118.700 0.087 0.000 2.609 56 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 56 N C 0.905 176.547 175.510 0.221 0.000 1.157 56 N CA 1.292 54.417 53.050 0.125 0.000 0.918 56 N CB -0.049 38.494 38.487 0.093 0.000 0.978 56 N HN 0.425 nan 8.380 nan 0.000 0.448 57 N N -0.576 118.229 118.700 0.174 0.000 2.251 57 N HA 0.081 4.821 4.740 -0.000 0.000 0.217 57 N C -0.943 174.646 175.510 0.131 0.000 1.124 57 N CA -0.070 53.061 53.050 0.135 0.000 0.843 57 N CB 0.257 38.733 38.487 -0.019 0.000 1.024 57 N HN 0.250 nan 8.380 nan 0.000 0.501 58 C N 0.753 120.228 119.300 0.293 0.000 2.608 58 C HA 0.682 5.142 4.460 -0.000 0.000 0.325 58 C C -0.618 174.551 174.990 0.298 0.000 1.147 58 C CA -0.559 58.617 59.018 0.264 0.000 1.359 58 C CB 0.350 28.169 27.740 0.133 0.000 1.912 58 C HN 0.135 nan 8.230 nan 0.000 0.466 59 V N 2.929 123.033 119.914 0.318 0.000 3.040 59 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 59 V C -1.022 175.221 176.094 0.249 0.000 1.115 59 V CA -0.748 61.681 62.300 0.215 0.000 0.998 59 V CB 1.874 33.749 31.823 0.086 0.000 1.042 59 V HN 0.865 nan 8.190 nan 0.000 0.433 60 F N 2.800 122.779 119.950 0.048 0.000 2.427 60 F HA 0.861 5.388 4.527 0.000 0.000 0.346 60 F C 0.236 176.052 175.800 0.026 0.000 1.120 60 F CA -1.002 57.021 58.000 0.038 0.000 1.033 60 F CB 1.079 40.095 39.000 0.027 0.000 1.126 60 F HN 0.944 nan 8.300 nan 0.000 0.462 61 A N 8.822 131.348 122.820 -0.489 0.000 2.394 61 A HA 0.525 4.845 4.320 -0.000 0.000 0.333 61 A C -2.755 174.328 177.584 -0.834 0.000 1.397 61 A CA -1.718 50.000 52.037 -0.532 0.000 0.884 61 A CB -0.351 18.527 19.000 -0.202 0.000 1.147 61 A HN 0.522 nan 8.150 nan 0.000 0.505 62 P HA 0.376 nan 4.420 nan 0.000 0.266 62 P C -0.302 176.832 177.300 -0.276 0.000 1.215 62 P CA 0.533 63.215 63.100 -0.697 0.000 0.763 62 P CB 1.129 32.572 31.700 -0.428 0.000 0.806 63 A N 3.313 126.052 122.820 -0.136 0.000 2.581 63 A HA 0.433 4.753 4.320 -0.000 0.000 0.294 63 A C -1.775 175.800 177.584 -0.015 0.000 1.035 63 A CA -0.809 51.188 52.037 -0.067 0.000 0.684 63 A CB 0.536 19.490 19.000 -0.078 0.000 1.282 63 A HN 0.413 nan 8.150 nan 0.000 0.417 64 D N 1.431 121.825 120.400 -0.009 0.000 2.329 64 D HA 0.408 5.048 4.640 -0.000 0.000 0.232 64 D C 1.521 177.819 176.300 -0.002 0.000 1.088 64 D CA -0.079 53.922 54.000 0.002 0.000 0.835 64 D CB 1.543 42.344 40.800 0.001 0.000 1.078 64 D HN 0.706 nan 8.370 nan 0.000 0.495 65 V N 0.863 120.778 119.914 0.002 0.000 2.688 65 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 65 V C 1.815 177.908 176.094 -0.003 0.000 1.084 65 V CA 1.932 64.233 62.300 0.002 0.000 1.103 65 V CB -1.442 30.383 31.823 0.005 0.000 0.688 65 V HN 0.685 nan 8.190 nan 0.000 0.480 66 T N -2.623 111.925 114.554 -0.009 0.000 3.148 66 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 66 T C 0.929 175.623 174.700 -0.010 0.000 1.134 66 T CA 0.724 62.815 62.100 -0.016 0.000 1.051 66 T CB -0.200 68.653 68.868 -0.026 0.000 0.959 66 T HN 0.561 nan 8.240 nan 0.000 0.525 67 S N 0.822 116.518 115.700 -0.006 0.000 2.438 67 S HA 0.276 4.746 4.470 -0.000 0.000 0.316 67 S C 0.987 175.585 174.600 -0.003 0.000 1.084 67 S CA -0.741 57.456 58.200 -0.006 0.000 1.107 67 S CB 1.374 64.570 63.200 -0.008 0.000 0.981 67 S HN 0.497 nan 8.310 nan 0.000 0.466 68 E N 4.701 124.901 120.200 -0.001 0.000 2.058 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 68 E C 1.371 177.969 176.600 -0.003 0.000 0.997 68 E CA 1.452 57.853 56.400 0.002 0.000 0.801 68 E CB -0.049 29.652 29.700 0.003 0.000 0.746 68 E HN 0.757 nan 8.360 nan 0.000 0.450 69 K N 0.141 120.537 120.400 -0.006 0.000 2.097 69 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 69 K C 1.886 178.476 176.600 -0.016 0.000 1.049 69 K CA 1.532 57.813 56.287 -0.010 0.000 0.933 69 K CB -0.068 32.426 32.500 -0.010 0.000 0.717 69 K HN 0.156 nan 8.250 nan 0.000 0.442 70 D N 0.369 120.759 120.400 -0.017 0.000 2.144 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 70 D C 1.867 178.150 176.300 -0.029 0.000 0.978 70 D CA 0.751 54.735 54.000 -0.027 0.000 0.833 70 D CB -0.085 40.700 40.800 -0.025 0.000 0.961 70 D HN -0.095 nan 8.370 nan 0.000 0.470 71 V N 0.578 120.482 119.914 -0.017 0.000 2.427 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 71 V C 2.365 178.452 176.094 -0.011 0.000 1.051 71 V CA 1.437 63.730 62.300 -0.011 0.000 1.048 71 V CB -0.442 31.383 31.823 0.002 0.000 0.666 71 V HN 0.200 nan 8.190 nan 0.000 0.456 72 Q N -0.340 119.453 119.800 -0.011 0.000 2.084 72 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 72 Q C 2.377 178.366 176.000 -0.018 0.000 0.978 72 Q CA 2.158 57.955 55.803 -0.010 0.000 0.844 72 Q CB -0.357 28.375 28.738 -0.009 0.000 0.898 72 Q HN 0.613 nan 8.270 nan 0.000 0.426 73 T N 0.644 115.182 114.554 -0.027 0.000 2.788 73 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 73 T C 1.829 176.500 174.700 -0.048 0.000 1.044 73 T CA 1.172 63.249 62.100 -0.038 0.000 1.139 73 T CB -0.234 68.607 68.868 -0.046 0.000 0.867 73 T HN 0.389 nan 8.240 nan 0.000 0.454 74 A N 1.128 123.919 122.820 -0.049 0.000 1.930 74 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 74 A C 2.264 179.834 177.584 -0.024 0.000 1.175 74 A CA 1.003 53.008 52.037 -0.054 0.000 0.627 74 A CB -0.687 18.281 19.000 -0.052 0.000 0.815 74 A HN 0.474 nan 8.150 nan 0.000 0.443 75 L N -0.923 120.294 121.223 -0.010 0.000 2.156 75 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 75 L C 3.030 179.901 176.870 0.002 0.000 1.095 75 L CA 0.873 55.717 54.840 0.006 0.000 0.770 75 L CB -0.537 41.527 42.059 0.009 0.000 0.914 75 L HN 0.430 nan 8.230 nan 0.000 0.439 76 A N 0.155 122.967 122.820 -0.012 0.000 1.930 76 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 76 A C 2.205 179.772 177.584 -0.028 0.000 1.175 76 A CA 1.403 53.429 52.037 -0.017 0.000 0.627 76 A CB -0.550 18.437 19.000 -0.022 0.000 0.815 76 A HN 0.313 nan 8.150 nan 0.000 0.443 77 L N -0.203 120.996 121.223 -0.039 0.000 2.056 77 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 77 L C 2.643 179.478 176.870 -0.058 0.000 1.078 77 L CA 2.127 56.931 54.840 -0.060 0.000 0.749 77 L CB -0.791 41.223 42.059 -0.075 0.000 0.901 77 L HN 0.330 nan 8.230 nan 0.000 0.433 78 A N -0.559 122.257 122.820 -0.008 0.000 1.902 78 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 78 A C 2.340 179.957 177.584 0.055 0.000 1.181 78 A CA 2.081 54.154 52.037 0.060 0.000 0.623 78 A CB -0.507 18.555 19.000 0.104 0.000 0.818 78 A HN 0.518 nan 8.150 nan 0.000 0.443 79 K N -0.909 119.507 120.400 0.027 0.000 2.103 79 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 79 K C 2.072 178.666 176.600 -0.011 0.000 1.052 79 K CA 0.922 57.224 56.287 0.026 0.000 0.945 79 K CB -0.357 32.153 32.500 0.016 0.000 0.722 79 K HN 0.458 nan 8.250 nan 0.000 0.443 80 G N 1.441 110.215 108.800 -0.044 0.000 2.422 80 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 80 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 80 G C 1.458 176.283 174.900 -0.126 0.000 1.140 80 G CA 0.603 45.662 45.100 -0.069 0.000 0.775 80 G HN 0.075 nan 8.290 nan 0.000 0.545 81 K N -0.405 119.861 120.400 -0.223 0.000 2.202 81 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 81 K C 1.295 177.559 176.600 -0.559 0.000 1.051 81 K CA 0.421 56.426 56.287 -0.470 0.000 0.977 81 K CB -0.030 32.022 32.500 -0.747 0.000 0.792 81 K HN 0.395 nan 8.250 nan 0.000 0.469 82 F N -0.661 119.293 119.950 0.007 0.000 2.706 82 F HA 0.281 4.808 4.527 -0.000 0.000 0.313 82 F C 1.394 177.198 175.800 0.007 0.000 1.096 82 F CA 0.209 58.214 58.000 0.009 0.000 1.219 82 F CB 0.743 39.750 39.000 0.011 0.000 1.051 82 F HN 0.223 nan 8.300 nan 0.000 0.568 83 G N 1.250 110.125 108.800 0.124 0.000 2.336 83 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 83 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 83 G C 0.524 175.468 174.900 0.074 0.000 1.053 83 G CA 0.230 45.379 45.100 0.082 0.000 0.625 83 G HN 0.543 nan 8.290 nan 0.000 0.511 84 R N -2.108 118.452 120.500 0.100 0.000 2.764 84 R HA 0.702 5.042 4.340 -0.000 0.000 0.276 84 R C -1.723 174.625 176.300 0.079 0.000 1.021 84 R CA -0.723 55.419 56.100 0.071 0.000 0.870 84 R CB 1.110 31.439 30.300 0.048 0.000 1.293 84 R HN 0.499 nan 8.270 nan 0.000 0.469 85 V N 1.335 121.281 119.914 0.053 0.000 2.407 85 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 85 V C -0.607 175.504 176.094 0.029 0.000 1.018 85 V CA -0.486 61.843 62.300 0.047 0.000 0.842 85 V CB 1.556 33.405 31.823 0.044 0.000 0.996 85 V HN 0.850 nan 8.190 nan 0.000 0.426 86 D N 2.630 123.043 120.400 0.021 0.000 2.379 86 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 86 D C 0.223 176.529 176.300 0.010 0.000 1.006 86 D CA 0.944 54.950 54.000 0.011 0.000 0.893 86 D CB 1.650 42.451 40.800 0.002 0.000 1.019 86 D HN 0.356 nan 8.370 nan 0.000 0.503 87 V N 0.499 120.421 119.914 0.013 0.000 2.925 87 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 87 V C -0.931 175.178 176.094 0.026 0.000 1.104 87 V CA -1.091 61.218 62.300 0.016 0.000 0.954 87 V CB 2.200 34.029 31.823 0.009 0.000 1.022 87 V HN 0.113 nan 8.190 nan 0.000 0.427 88 A N 3.033 125.872 122.820 0.031 0.000 2.374 88 A HA 0.894 5.214 4.320 -0.000 0.000 0.305 88 A C -1.252 176.362 177.584 0.050 0.000 1.053 88 A CA -0.553 51.509 52.037 0.042 0.000 0.726 88 A CB 1.811 20.837 19.000 0.042 0.000 1.229 88 A HN 0.766 nan 8.150 nan 0.000 0.431 89 V N 3.601 123.552 119.914 0.062 0.000 2.407 89 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 89 V C -0.583 175.566 176.094 0.092 0.000 1.018 89 V CA -0.991 61.359 62.300 0.083 0.000 0.842 89 V CB 1.648 33.532 31.823 0.100 0.000 0.996 89 V HN 0.853 nan 8.190 nan 0.000 0.426 90 N N 3.297 122.055 118.700 0.095 0.000 2.437 90 N HA 0.270 5.010 4.740 -0.000 0.000 0.243 90 N C -0.119 175.443 175.510 0.086 0.000 1.041 90 N CA -0.155 52.942 53.050 0.079 0.000 0.940 90 N CB 1.536 40.063 38.487 0.067 0.000 1.133 90 N HN 0.721 nan 8.380 nan 0.000 0.506 91 C N 0.959 120.294 119.300 0.059 0.000 3.365 91 C HA 0.398 4.858 4.460 -0.000 0.000 0.266 91 C C 1.123 176.109 174.990 -0.007 0.000 1.631 91 C CA -0.674 58.355 59.018 0.018 0.000 1.789 91 C CB -0.976 26.766 27.740 0.003 0.000 3.088 91 C HN 0.701 nan 8.230 nan 0.000 0.547 92 A N 0.329 123.152 122.820 0.005 0.000 2.340 92 A HA 0.557 4.877 4.320 -0.000 0.000 0.268 92 A C 1.284 178.859 177.584 -0.015 0.000 1.100 92 A CA 0.892 52.929 52.037 -0.001 0.000 0.803 92 A CB -0.294 18.711 19.000 0.008 0.000 1.043 92 A HN 1.587 nan 8.150 nan 0.000 0.488 93 G N 0.256 109.047 108.800 -0.015 0.000 2.225 93 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.267 93 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.267 93 G C 0.166 175.052 174.900 -0.025 0.000 1.024 93 G CA 0.929 46.018 45.100 -0.019 0.000 0.784 93 G HN 1.732 nan 8.290 nan 0.000 0.507 115 Q N 0.349 120.527 119.800 0.630 0.000 1.898 115 Q HA 0.374 4.714 4.340 -0.000 0.000 0.153 115 Q C 1.958 178.080 176.000 0.204 0.000 0.491 115 Q CA 0.332 56.279 55.803 0.240 0.000 0.755 115 Q CB 0.703 29.481 28.738 0.066 0.000 0.957 115 Q HN 0.271 nan 8.270 nan 0.000 0.334 116 R N 0.327 120.900 120.500 0.122 0.000 2.075 116 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 116 R C 2.319 178.712 176.300 0.155 0.000 1.114 116 R CA 1.144 57.298 56.100 0.089 0.000 0.972 116 R CB -0.216 30.088 30.300 0.007 0.000 0.869 116 R HN 0.059 nan 8.270 nan 0.000 0.437 117 V N 0.465 120.567 119.914 0.314 0.000 2.300 117 V HA -0.003 4.117 4.120 -0.000 0.000 0.241 117 V C 1.139 177.366 176.094 0.221 0.000 1.034 117 V CA 0.982 63.467 62.300 0.308 0.000 1.021 117 V CB -0.213 31.836 31.823 0.377 0.000 0.662 117 V HN 0.171 nan 8.190 nan 0.000 0.458 118 L N 3.038 124.399 121.223 0.229 0.000 2.480 118 L HA 0.227 4.567 4.340 -0.000 0.000 0.243 118 L C -0.053 176.730 176.870 -0.146 0.000 1.315 118 L CA -0.564 54.114 54.840 -0.271 0.000 1.231 118 L CB -0.822 40.677 42.059 -0.933 0.000 1.444 118 L HN 0.488 nan 8.230 nan 0.000 0.409 119 D N -0.723 119.653 120.400 -0.041 0.000 2.411 119 D HA 0.089 4.729 4.640 -0.000 0.000 0.251 119 D C 1.245 177.500 176.300 -0.075 0.000 1.201 119 D CA -0.740 53.248 54.000 -0.021 0.000 0.996 119 D CB 1.093 41.896 40.800 0.005 0.000 1.101 119 D HN -0.098 nan 8.370 nan 0.000 0.504 120 V N 0.400 120.286 119.914 -0.048 0.000 2.324 120 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 120 V C 2.278 178.326 176.094 -0.076 0.000 1.060 120 V CA 2.379 64.647 62.300 -0.054 0.000 1.042 120 V CB -1.138 30.669 31.823 -0.027 0.000 0.650 120 V HN 0.669 nan 8.190 nan 0.000 0.450 121 N N 0.474 119.129 118.700 -0.075 0.000 2.043 121 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 121 N C 1.812 177.220 175.510 -0.169 0.000 1.037 121 N CA 2.174 55.172 53.050 -0.088 0.000 0.851 121 N CB -0.418 38.030 38.487 -0.065 0.000 1.027 121 N HN 0.481 nan 8.380 nan 0.000 0.422 122 L N -0.396 120.681 121.223 -0.243 0.000 2.017 122 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 122 L C 2.166 178.677 176.870 -0.598 0.000 1.073 122 L CA 1.209 55.745 54.840 -0.506 0.000 0.745 122 L CB -0.250 41.528 42.059 -0.468 0.000 0.894 122 L HN 0.197 nan 8.230 nan 0.000 0.432 123 M N -0.493 118.912 119.600 -0.326 0.000 2.132 123 M HA -0.087 4.392 4.480 -0.000 0.000 0.263 123 M C 2.303 178.545 176.300 -0.096 0.000 1.065 123 M CA 1.633 56.817 55.300 -0.192 0.000 1.122 123 M CB -1.962 30.556 32.600 -0.136 0.000 1.365 123 M HN 0.418 nan 8.290 nan 0.000 0.411 124 G N -0.398 108.349 108.800 -0.090 0.000 2.402 124 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 124 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 124 G C 1.558 176.458 174.900 -0.001 0.000 1.162 124 G CA 1.387 46.468 45.100 -0.032 0.000 0.777 124 G HN 0.399 nan 8.290 nan 0.000 0.539 125 T N 0.922 115.454 114.554 -0.037 0.000 2.708 125 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 125 T C 2.072 176.900 174.700 0.214 0.000 1.037 125 T CA 0.906 63.034 62.100 0.046 0.000 1.146 125 T CB -0.399 68.465 68.868 -0.007 0.000 0.865 125 T HN 0.355 nan 8.240 nan 0.000 0.435 126 F N 1.357 121.305 119.950 -0.003 0.000 2.171 126 F HA -0.131 4.396 4.527 0.000 0.000 0.300 126 F C 2.675 178.471 175.800 -0.008 0.000 1.090 126 F CA 0.696 58.692 58.000 -0.006 0.000 1.293 126 F CB -0.282 38.709 39.000 -0.014 0.000 1.013 126 F HN 0.184 nan 8.300 nan 0.000 0.486 127 N N 0.754 119.563 118.700 0.181 0.000 2.120 127 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 127 N C 1.610 177.162 175.510 0.070 0.000 1.024 127 N CA 1.155 54.260 53.050 0.092 0.000 0.852 127 N CB -0.349 38.169 38.487 0.052 0.000 1.003 127 N HN -0.017 nan 8.380 nan 0.000 0.424 128 V N 0.821 120.780 119.914 0.074 0.000 2.307 128 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 128 V C 2.237 178.367 176.094 0.059 0.000 1.045 128 V CA 1.352 63.686 62.300 0.057 0.000 1.024 128 V CB -0.442 31.414 31.823 0.055 0.000 0.651 128 V HN 0.348 nan 8.190 nan 0.000 0.449 129 I N -0.207 120.412 120.570 0.082 0.000 2.226 129 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 129 I C 2.731 178.866 176.117 0.030 0.000 1.100 129 I CA 1.843 63.179 61.300 0.061 0.000 1.374 129 I CB -0.437 37.610 38.000 0.078 0.000 1.057 129 I HN 0.242 nan 8.210 nan 0.000 0.413 130 R N 1.201 121.720 120.500 0.030 0.000 2.096 130 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 130 R C 2.219 178.525 176.300 0.009 0.000 1.127 130 R CA 1.343 57.448 56.100 0.007 0.000 0.968 130 R CB -0.026 30.278 30.300 0.008 0.000 0.861 130 R HN 0.338 nan 8.270 nan 0.000 0.440 131 L N -0.602 120.632 121.223 0.018 0.000 2.127 131 L HA -0.025 4.315 4.340 -0.000 0.000 0.203 131 L C 2.341 179.219 176.870 0.014 0.000 1.080 131 L CA 0.323 55.171 54.840 0.014 0.000 0.768 131 L CB -0.205 41.863 42.059 0.015 0.000 0.924 131 L HN 0.077 nan 8.230 nan 0.000 0.444 132 V N 0.080 120.006 119.914 0.019 0.000 2.809 132 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 132 V C 2.582 178.684 176.094 0.014 0.000 1.080 132 V CA 1.434 63.746 62.300 0.019 0.000 1.102 132 V CB 0.105 31.944 31.823 0.027 0.000 0.705 132 V HN 0.404 nan 8.190 nan 0.000 0.475 133 A N 0.156 122.982 122.820 0.010 0.000 1.908 133 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 133 A C 2.356 179.941 177.584 0.002 0.000 1.181 133 A CA 1.980 54.019 52.037 0.004 0.000 0.627 133 A CB -1.309 17.690 19.000 -0.002 0.000 0.818 133 A HN 0.590 nan 8.150 nan 0.000 0.445 134 G N -0.642 108.159 108.800 0.002 0.000 2.422 134 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 134 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 134 G C 1.416 176.318 174.900 0.003 0.000 1.146 134 G CA 1.009 46.109 45.100 0.000 0.000 0.769 134 G HN 0.485 nan 8.290 nan 0.000 0.547 135 E N 0.460 120.665 120.200 0.007 0.000 2.028 135 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 135 E C 2.647 179.253 176.600 0.010 0.000 0.988 135 E CA 0.750 57.156 56.400 0.010 0.000 0.799 135 E CB -0.441 29.268 29.700 0.015 0.000 0.755 135 E HN 0.464 nan 8.360 nan 0.000 0.447 136 M N 0.185 119.791 119.600 0.010 0.000 2.279 136 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 136 M C 2.228 178.530 176.300 0.004 0.000 1.062 136 M CA 1.395 56.700 55.300 0.009 0.000 1.099 136 M CB -0.452 32.153 32.600 0.008 0.000 1.394 136 M HN 0.106 nan 8.290 nan 0.000 0.426 137 G N -0.271 108.531 108.800 0.002 0.000 2.432 137 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 137 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 137 G C 1.389 176.289 174.900 -0.000 0.000 1.135 137 G CA 0.577 45.676 45.100 -0.001 0.000 0.767 137 G HN 0.350 nan 8.290 nan 0.000 0.550 138 Q N 0.496 120.297 119.800 0.002 0.000 2.369 138 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 138 Q C 0.682 176.684 176.000 0.004 0.000 0.963 138 Q CA -0.009 55.796 55.803 0.003 0.000 0.894 138 Q CB -0.014 28.727 28.738 0.005 0.000 0.965 138 Q HN 0.369 nan 8.270 nan 0.000 0.475 139 N N 1.283 119.986 118.700 0.005 0.000 2.453 139 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 139 N C -0.445 175.067 175.510 0.002 0.000 1.252 139 N CA 0.193 53.246 53.050 0.006 0.000 0.917 139 N CB 0.472 38.963 38.487 0.007 0.000 1.117 139 N HN 0.150 nan 8.380 nan 0.000 0.442 140 E N 1.135 121.337 120.200 0.002 0.000 2.313 140 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 140 E C -1.982 174.616 176.600 -0.002 0.000 1.031 140 E CA -1.434 54.966 56.400 -0.000 0.000 0.857 140 E CB 0.487 30.188 29.700 0.001 0.000 1.040 140 E HN 0.314 nan 8.360 nan 0.000 0.408 141 P HA -0.069 nan 4.420 nan 0.000 0.269 141 P C -0.708 176.587 177.300 -0.009 0.000 1.217 141 P CA -0.023 63.071 63.100 -0.010 0.000 0.783 141 P CB 0.531 32.223 31.700 -0.013 0.000 0.898 142 D N 0.085 120.478 120.400 -0.012 0.000 2.567 142 D HA 0.105 4.745 4.640 -0.000 0.000 0.275 142 D C 1.144 177.437 176.300 -0.013 0.000 1.195 142 D CA -0.333 53.661 54.000 -0.009 0.000 1.087 142 D CB -0.182 40.614 40.800 -0.007 0.000 1.165 142 D HN 0.167 nan 8.370 nan 0.000 0.609 143 Q N -0.137 119.657 119.800 -0.009 0.000 2.029 143 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 143 Q C 1.969 177.955 176.000 -0.023 0.000 0.999 143 Q CA 2.810 58.608 55.803 -0.010 0.000 0.857 143 Q CB -1.129 27.609 28.738 -0.000 0.000 0.926 143 Q HN 0.720 nan 8.270 nan 0.000 0.415 144 G N -1.974 106.804 108.800 -0.036 0.000 2.848 144 G HA2 0.236 4.196 3.960 -0.000 0.000 0.208 144 G HA3 0.236 4.196 3.960 -0.000 0.000 0.208 144 G C 0.792 175.652 174.900 -0.066 0.000 1.152 144 G CA 0.434 45.493 45.100 -0.069 0.000 0.789 144 G HN 0.860 nan 8.290 nan 0.000 0.531 145 G N -0.520 108.254 108.800 -0.043 0.000 2.132 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.234 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.234 145 G C 0.287 175.165 174.900 -0.036 0.000 0.989 145 G CA 0.266 45.343 45.100 -0.038 0.000 0.676 145 G HN 0.982 nan 8.290 nan 0.000 0.522 146 Q N -0.700 119.079 119.800 -0.035 0.000 2.243 146 Q HA 0.743 5.083 4.340 -0.000 0.000 0.252 146 Q C 0.925 176.915 176.000 -0.017 0.000 0.909 146 Q CA -0.861 54.925 55.803 -0.029 0.000 0.922 146 Q CB 1.289 30.009 28.738 -0.031 0.000 1.215 146 Q HN 0.325 nan 8.270 nan 0.000 0.427 147 R N 1.391 121.883 120.500 -0.013 0.000 2.307 147 R HA 0.297 4.637 4.340 -0.000 0.000 0.200 147 R C 0.114 176.413 176.300 -0.002 0.000 0.893 147 R CA 0.489 56.585 56.100 -0.007 0.000 1.042 147 R CB 1.266 31.562 30.300 -0.006 0.000 1.059 147 R HN 0.857 nan 8.270 nan 0.000 0.530 148 G N -0.277 108.521 108.800 -0.003 0.000 2.506 148 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 148 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 148 G C -1.794 173.107 174.900 0.001 0.000 1.425 148 G CA -0.475 44.626 45.100 0.001 0.000 0.788 148 G HN -0.098 nan 8.290 nan 0.000 0.490 149 V N 0.570 120.488 119.914 0.006 0.000 2.623 149 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 149 V C -0.537 175.566 176.094 0.014 0.000 1.054 149 V CA -0.514 61.790 62.300 0.007 0.000 0.882 149 V CB 1.671 33.498 31.823 0.006 0.000 1.002 149 V HN 0.678 nan 8.190 nan 0.000 0.424 150 I N 5.471 126.052 120.570 0.018 0.000 2.406 150 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 150 I C -0.830 175.306 176.117 0.031 0.000 0.999 150 I CA -0.425 60.893 61.300 0.029 0.000 1.124 150 I CB 1.933 39.954 38.000 0.034 0.000 1.289 150 I HN 0.437 nan 8.210 nan 0.000 0.441 151 I N 6.406 126.998 120.570 0.037 0.000 2.418 151 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 151 I C -0.517 175.639 176.117 0.064 0.000 1.008 151 I CA -0.632 60.689 61.300 0.034 0.000 1.104 151 I CB 1.395 39.400 38.000 0.008 0.000 1.264 151 I HN 0.540 nan 8.210 nan 0.000 0.438 152 N N 3.776 122.518 118.700 0.071 0.000 2.459 152 N HA 0.525 5.265 4.740 -0.000 0.000 0.288 152 N C -0.792 174.786 175.510 0.114 0.000 1.186 152 N CA -0.552 52.553 53.050 0.092 0.000 0.917 152 N CB 2.075 40.618 38.487 0.093 0.000 1.219 152 N HN 0.403 nan 8.380 nan 0.000 0.525 153 T N 0.322 114.947 114.554 0.119 0.000 2.809 153 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 153 T C 0.104 174.850 174.700 0.077 0.000 0.992 153 T CA -0.604 61.581 62.100 0.142 0.000 0.957 153 T CB 1.267 70.226 68.868 0.151 0.000 0.942 153 T HN 0.599 nan 8.240 nan 0.000 0.439 154 A N 3.107 125.972 122.820 0.074 0.000 2.425 154 A HA 0.540 4.859 4.320 -0.000 0.000 0.242 154 A C 0.684 178.285 177.584 0.028 0.000 1.077 154 A CA -0.324 51.741 52.037 0.047 0.000 0.781 154 A CB 0.130 19.160 19.000 0.050 0.000 1.020 154 A HN 0.711 nan 8.150 nan 0.000 0.494 155 S N 0.004 115.711 115.700 0.012 0.000 2.565 155 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 155 S C 0.043 174.652 174.600 0.015 0.000 1.309 155 S CA -0.539 57.663 58.200 0.004 0.000 1.043 155 S CB 1.005 64.200 63.200 -0.008 0.000 0.939 155 S HN 0.532 nan 8.310 nan 0.000 0.504 156 V N 2.702 122.624 119.914 0.013 0.000 2.498 156 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 156 V C 0.399 176.507 176.094 0.023 0.000 1.048 156 V CA -0.614 61.698 62.300 0.020 0.000 0.967 156 V CB 0.996 32.829 31.823 0.017 0.000 0.988 156 V HN 0.951 nan 8.190 nan 0.000 0.473 157 A N 4.766 127.605 122.820 0.032 0.000 2.280 157 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 157 A C 0.548 178.163 177.584 0.051 0.000 1.366 157 A CA -0.276 51.781 52.037 0.035 0.000 0.938 157 A CB 0.283 19.305 19.000 0.037 0.000 1.157 157 A HN 1.282 nan 8.150 nan 0.000 0.536 158 A N 2.391 125.237 122.820 0.043 0.000 2.567 158 A HA 0.363 4.683 4.320 -0.000 0.000 0.240 158 A C 0.043 177.683 177.584 0.093 0.000 1.053 158 A CA -0.048 52.028 52.037 0.065 0.000 0.755 158 A CB -0.348 18.674 19.000 0.037 0.000 0.978 158 A HN 1.091 nan 8.150 nan 0.000 0.507 159 F N 1.920 121.857 119.950 -0.023 0.000 2.578 159 F HA 0.172 4.699 4.527 -0.000 0.000 0.381 159 F C 0.898 176.687 175.800 -0.018 0.000 1.069 159 F CA 0.306 58.289 58.000 -0.028 0.000 1.231 159 F CB 0.650 39.628 39.000 -0.037 0.000 1.086 159 F HN 0.647 nan 8.300 nan 0.000 0.564 160 E N 4.068 123.860 120.200 -0.681 0.000 2.548 160 E HA 0.194 4.544 4.350 -0.000 0.000 0.206 160 E C 1.362 177.535 176.600 -0.710 0.000 1.005 160 E CA 0.526 56.615 56.400 -0.518 0.000 0.951 160 E CB 0.274 29.810 29.700 -0.274 0.000 1.035 160 E HN 0.970 nan 8.360 nan 0.000 0.470 161 G N 1.920 109.809 108.800 -1.519 0.000 2.132 161 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.234 161 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.234 161 G C 0.228 174.859 174.900 -0.448 0.000 0.989 161 G CA -0.040 44.542 45.100 -0.864 0.000 0.676 161 G HN 0.259 nan 8.290 nan 0.000 0.522 162 Q N -0.604 118.904 119.800 -0.486 0.000 2.394 162 Q HA 0.530 4.870 4.340 -0.000 0.000 0.248 162 Q C 0.292 176.335 176.000 0.073 0.000 0.992 162 Q CA -0.001 55.732 55.803 -0.117 0.000 0.888 162 Q CB 1.774 30.470 28.738 -0.070 0.000 1.257 162 Q HN 0.241 nan 8.270 nan 0.000 0.462 163 V N 0.528 120.484 119.914 0.071 0.000 2.919 163 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 163 V C 0.447 176.610 176.094 0.114 0.000 1.077 163 V CA 0.251 62.615 62.300 0.108 0.000 0.977 163 V CB 1.432 33.302 31.823 0.078 0.000 1.039 163 V HN 1.095 nan 8.190 nan 0.000 0.441 164 G N 1.888 110.779 108.800 0.153 0.000 2.587 164 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 164 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 164 G C 0.310 175.356 174.900 0.245 0.000 1.327 164 G CA 0.238 45.436 45.100 0.162 0.000 0.898 164 G HN 0.502 nan 8.290 nan 0.000 0.551 165 Q N -0.703 119.186 119.800 0.149 0.000 2.112 165 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 165 Q C 3.185 179.313 176.000 0.214 0.000 0.987 165 Q CA 2.991 58.872 55.803 0.130 0.000 0.858 165 Q CB -0.920 27.829 28.738 0.018 0.000 0.905 165 Q HN 1.356 nan 8.270 nan 0.000 0.420 166 A N 0.945 123.855 122.820 0.150 0.000 2.076 166 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 166 A C 2.228 179.915 177.584 0.171 0.000 1.160 166 A CA 1.702 53.818 52.037 0.131 0.000 0.653 166 A CB -0.506 18.544 19.000 0.084 0.000 0.801 166 A HN 0.374 nan 8.150 nan 0.000 0.455 167 A N -2.011 120.937 122.820 0.213 0.000 2.119 167 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 167 A C 1.587 179.149 177.584 -0.037 0.000 1.153 167 A CA 0.802 52.927 52.037 0.147 0.000 0.692 167 A CB -0.597 18.466 19.000 0.104 0.000 0.799 167 A HN 0.565 nan 8.150 nan 0.000 0.458 168 Y N -0.200 120.101 120.300 0.001 0.000 2.502 168 Y HA 0.269 4.819 4.550 0.000 0.000 0.295 168 Y C 1.135 177.011 175.900 -0.040 0.000 1.193 168 Y CA 0.598 58.677 58.100 -0.035 0.000 1.295 168 Y CB 0.115 38.566 38.460 -0.016 0.000 1.059 168 Y HN 0.231 nan 8.280 nan 0.000 0.514 169 S N -0.849 114.900 115.700 0.083 0.000 2.549 169 S HA 0.739 5.209 4.470 -0.000 0.000 0.280 169 S C 0.205 174.817 174.600 0.020 0.000 1.109 169 S CA -0.178 58.050 58.200 0.046 0.000 0.905 169 S CB 1.462 64.702 63.200 0.067 0.000 1.081 169 S HN 0.085 nan 8.310 nan 0.000 0.477 170 A N 2.191 125.011 122.820 0.001 0.000 2.431 170 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 170 A C 0.536 178.135 177.584 0.024 0.000 1.230 170 A CA 0.202 52.242 52.037 0.004 0.000 0.928 170 A CB -0.278 18.700 19.000 -0.037 0.000 1.006 170 A HN 1.069 nan 8.150 nan 0.000 0.520 171 S N -1.068 114.650 115.700 0.030 0.000 2.621 171 S HA 0.484 4.954 4.470 -0.000 0.000 0.302 171 S C 0.490 175.111 174.600 0.036 0.000 1.093 171 S CA -0.632 57.588 58.200 0.033 0.000 1.017 171 S CB 1.603 64.824 63.200 0.034 0.000 1.077 171 S HN 0.217 nan 8.310 nan 0.000 0.517 172 K N 0.657 121.076 120.400 0.032 0.000 2.057 172 K HA 0.085 4.405 4.320 -0.000 0.000 0.207 172 K C 1.531 178.155 176.600 0.040 0.000 1.049 172 K CA 1.264 57.571 56.287 0.034 0.000 0.931 172 K CB -0.547 31.970 32.500 0.028 0.000 0.714 172 K HN 1.065 nan 8.250 nan 0.000 0.440 173 G N -0.703 108.123 108.800 0.043 0.000 2.278 173 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 173 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 173 G C 1.028 175.968 174.900 0.066 0.000 1.000 173 G CA 0.202 45.333 45.100 0.052 0.000 0.635 173 G HN 0.421 nan 8.290 nan 0.000 0.495 174 G N 0.955 109.794 108.800 0.065 0.000 2.480 174 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 174 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 174 G C 1.782 176.774 174.900 0.153 0.000 1.200 174 G CA 1.480 46.639 45.100 0.099 0.000 0.782 174 G HN 0.626 nan 8.290 nan 0.000 0.554 175 I N 0.147 120.772 120.570 0.092 0.000 2.252 175 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 175 I C 2.804 179.002 176.117 0.134 0.000 1.102 175 I CA 0.298 61.683 61.300 0.142 0.000 1.385 175 I CB -0.272 37.759 38.000 0.051 0.000 1.064 175 I HN 0.019 nan 8.210 nan 0.000 0.414 176 V N 1.155 121.123 119.914 0.089 0.000 2.287 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 176 V C 2.515 178.651 176.094 0.072 0.000 1.053 176 V CA 2.345 64.689 62.300 0.072 0.000 1.027 176 V CB -1.327 30.530 31.823 0.056 0.000 0.646 176 V HN 0.598 nan 8.190 nan 0.000 0.447 177 G N -1.296 107.550 108.800 0.078 0.000 2.509 177 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 177 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 177 G C 1.322 176.260 174.900 0.064 0.000 1.124 177 G CA 0.417 45.556 45.100 0.065 0.000 0.776 177 G HN 0.384 nan 8.290 nan 0.000 0.547 178 M N 0.784 120.441 119.600 0.095 0.000 2.502 178 M HA 0.104 4.584 4.480 -0.000 0.000 0.243 178 M C 2.287 178.613 176.300 0.044 0.000 1.130 178 M CA 0.475 55.812 55.300 0.063 0.000 1.055 178 M CB -0.572 32.093 32.600 0.108 0.000 1.457 178 M HN 0.054 nan 8.290 nan 0.000 0.488 179 T N 1.966 116.556 114.554 0.061 0.000 2.622 179 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 179 T C 1.856 176.570 174.700 0.022 0.000 1.047 179 T CA 1.391 63.519 62.100 0.047 0.000 1.159 179 T CB -0.367 68.530 68.868 0.049 0.000 0.863 179 T HN 0.270 nan 8.240 nan 0.000 0.422 180 L N 2.256 123.490 121.223 0.018 0.000 2.017 180 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 180 L C -0.950 175.918 176.870 -0.003 0.000 1.073 180 L CA 1.940 56.785 54.840 0.008 0.000 0.745 180 L CB -1.421 40.643 42.059 0.008 0.000 0.894 180 L HN 0.119 nan 8.230 nan 0.000 0.432 181 P HA -0.164 nan 4.420 nan 0.000 0.215 181 P C 2.060 179.339 177.300 -0.035 0.000 1.157 181 P CA 1.796 64.881 63.100 -0.024 0.000 0.868 181 P CB -0.038 31.644 31.700 -0.031 0.000 0.788 182 I N -1.080 119.467 120.570 -0.039 0.000 2.315 182 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 182 I C 2.271 178.372 176.117 -0.025 0.000 1.117 182 I CA 1.194 62.466 61.300 -0.046 0.000 1.404 182 I CB -0.683 37.288 38.000 -0.049 0.000 1.071 182 I HN -0.089 nan 8.210 nan 0.000 0.419 183 A N 0.982 123.794 122.820 -0.013 0.000 1.902 183 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 183 A C 2.401 179.976 177.584 -0.016 0.000 1.181 183 A CA 1.370 53.401 52.037 -0.010 0.000 0.623 183 A CB -0.493 18.506 19.000 -0.003 0.000 0.818 183 A HN 0.306 nan 8.150 nan 0.000 0.443 184 R N -0.812 119.677 120.500 -0.017 0.000 2.092 184 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 184 R C 1.791 178.077 176.300 -0.023 0.000 1.119 184 R CA 1.349 57.438 56.100 -0.019 0.000 0.970 184 R CB -0.361 29.929 30.300 -0.017 0.000 0.864 184 R HN 0.557 nan 8.270 nan 0.000 0.440 185 D N 0.711 121.095 120.400 -0.028 0.000 2.178 185 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 185 D C 1.470 177.754 176.300 -0.028 0.000 0.974 185 D CA 0.968 54.949 54.000 -0.032 0.000 0.841 185 D CB 0.166 40.940 40.800 -0.044 0.000 0.953 185 D HN 0.139 nan 8.370 nan 0.000 0.478 186 L N -0.454 120.754 121.223 -0.025 0.000 2.607 186 L HA 0.348 4.688 4.340 -0.000 0.000 0.228 186 L C 2.254 179.113 176.870 -0.020 0.000 1.123 186 L CA 0.234 55.062 54.840 -0.021 0.000 0.890 186 L CB -0.068 41.981 42.059 -0.017 0.000 1.103 186 L HN -0.039 nan 8.230 nan 0.000 0.468 187 A N 1.599 124.406 122.820 -0.021 0.000 1.917 187 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 187 A C -0.003 177.567 177.584 -0.024 0.000 1.182 187 A CA 1.752 53.775 52.037 -0.023 0.000 0.633 187 A CB -1.639 17.346 19.000 -0.024 0.000 0.819 187 A HN 0.284 nan 8.150 nan 0.000 0.448 188 P HA -0.097 nan 4.420 nan 0.000 0.219 188 P C 0.970 178.259 177.300 -0.019 0.000 1.146 188 P CA 0.887 63.975 63.100 -0.020 0.000 0.808 188 P CB -0.094 31.595 31.700 -0.018 0.000 0.779 189 I N -2.645 117.915 120.570 -0.018 0.000 3.684 189 I HA 0.169 4.339 4.170 -0.000 0.000 0.304 189 I C 1.154 177.261 176.117 -0.016 0.000 1.278 189 I CA 0.514 61.805 61.300 -0.015 0.000 1.272 189 I CB -0.797 37.196 38.000 -0.012 0.000 1.029 189 I HN 0.006 nan 8.210 nan 0.000 0.458 190 G N 2.568 111.355 108.800 -0.021 0.000 2.182 190 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 190 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 190 G C -0.024 174.864 174.900 -0.021 0.000 1.042 190 G CA -0.240 44.845 45.100 -0.025 0.000 0.775 190 G HN 0.385 nan 8.290 nan 0.000 0.501 191 I N 0.509 121.069 120.570 -0.017 0.000 2.339 191 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 191 I C 0.910 177.020 176.117 -0.011 0.000 0.994 191 I CA -0.838 60.456 61.300 -0.011 0.000 1.191 191 I CB 1.135 39.132 38.000 -0.006 0.000 1.343 191 I HN 0.031 nan 8.210 nan 0.000 0.458 192 R N 4.813 125.308 120.500 -0.009 0.000 2.410 192 R HA 0.625 4.965 4.340 -0.000 0.000 0.288 192 R C -1.025 175.276 176.300 0.003 0.000 1.051 192 R CA -0.602 55.493 56.100 -0.007 0.000 1.021 192 R CB 1.715 32.011 30.300 -0.007 0.000 1.032 192 R HN 0.334 nan 8.270 nan 0.000 0.481 193 V N 4.690 124.607 119.914 0.006 0.000 2.483 193 V HA 0.431 4.551 4.120 -0.000 0.000 0.297 193 V C -0.292 175.813 176.094 0.018 0.000 1.027 193 V CA -0.661 61.648 62.300 0.015 0.000 0.855 193 V CB 1.680 33.512 31.823 0.016 0.000 0.995 193 V HN 0.663 nan 8.190 nan 0.000 0.424 194 M N 2.868 122.481 119.600 0.021 0.000 2.572 194 M HA 0.620 5.100 4.480 -0.000 0.000 0.299 194 M C -0.570 175.746 176.300 0.027 0.000 1.205 194 M CA -0.307 55.004 55.300 0.018 0.000 0.876 194 M CB 2.630 35.233 32.600 0.005 0.000 1.728 194 M HN 0.572 nan 8.290 nan 0.000 0.458 195 T N 2.412 116.982 114.554 0.028 0.000 2.886 195 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 195 T C -0.406 174.313 174.700 0.031 0.000 1.012 195 T CA -0.462 61.663 62.100 0.041 0.000 0.982 195 T CB 1.708 70.610 68.868 0.056 0.000 1.018 195 T HN 0.468 nan 8.240 nan 0.000 0.451 196 I N 2.699 123.296 120.570 0.045 0.000 2.339 196 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 196 I C 0.337 176.508 176.117 0.091 0.000 0.994 196 I CA -0.664 60.664 61.300 0.047 0.000 1.191 196 I CB 1.189 39.199 38.000 0.016 0.000 1.343 196 I HN 0.675 nan 8.210 nan 0.000 0.458 197 A N 8.378 131.238 122.820 0.067 0.000 2.330 197 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 197 A C -2.683 174.938 177.584 0.062 0.000 1.135 197 A CA -1.753 50.322 52.037 0.063 0.000 0.817 197 A CB 0.953 19.980 19.000 0.045 0.000 1.269 197 A HN 0.383 nan 8.150 nan 0.000 0.469 198 P HA 0.393 nan 4.420 nan 0.000 0.276 198 P C 0.314 177.621 177.300 0.011 0.000 1.244 198 P CA 0.015 63.137 63.100 0.037 0.000 0.801 198 P CB 0.809 32.523 31.700 0.024 0.000 1.006 199 G N 0.475 109.280 108.800 0.008 0.000 2.547 199 G HA2 0.270 4.230 3.960 -0.000 0.000 0.291 199 G HA3 0.270 4.230 3.960 -0.000 0.000 0.291 199 G C 0.793 175.621 174.900 -0.119 0.000 1.211 199 G CA -0.739 44.348 45.100 -0.022 0.000 0.950 199 G HN 0.443 nan 8.290 nan 0.000 0.504 200 L N -1.056 119.996 121.223 -0.284 0.000 2.291 200 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 200 L C 0.163 176.596 176.870 -0.728 0.000 1.120 200 L CA 0.558 55.053 54.840 -0.575 0.000 0.799 200 L CB -0.256 41.289 42.059 -0.856 0.000 0.925 200 L HN 0.234 nan 8.230 nan 0.000 0.446 201 F N -0.787 119.105 119.950 -0.097 0.000 2.411 201 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 201 F C 1.478 177.245 175.800 -0.054 0.000 1.123 201 F CA -0.738 57.205 58.000 -0.094 0.000 1.044 201 F CB 1.153 40.103 39.000 -0.082 0.000 1.135 201 F HN -0.200 nan 8.300 nan 0.000 0.461 202 G N 1.441 110.292 108.800 0.086 0.000 2.549 202 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.222 202 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.222 202 G C 1.327 176.270 174.900 0.072 0.000 1.100 202 G CA 1.160 46.295 45.100 0.059 0.000 0.739 202 G HN 1.198 nan 8.290 nan 0.000 0.577 203 T N -2.617 111.998 114.554 0.102 0.000 4.881 203 T HA -0.160 4.190 4.350 -0.000 0.000 0.318 203 T C 0.346 175.072 174.700 0.043 0.000 1.054 203 T CA 2.174 64.316 62.100 0.070 0.000 2.138 203 T CB -2.312 66.598 68.868 0.070 0.000 2.039 203 T HN 0.772 nan 8.240 nan 0.000 0.926 204 P HA 0.637 nan 4.420 nan 0.000 0.220 204 P C 1.649 178.960 177.300 0.019 0.000 1.152 204 P CA 3.020 66.137 63.100 0.028 0.000 0.812 204 P CB -0.565 31.152 31.700 0.029 0.000 0.792 205 L N -4.430 116.803 121.223 0.016 0.000 4.107 205 L HA 0.189 4.529 4.340 -0.000 0.000 0.437 205 L C 0.742 177.616 176.870 0.005 0.000 1.128 205 L CA 2.185 57.028 54.840 0.004 0.000 0.980 205 L CB -2.801 39.256 42.059 -0.002 0.000 1.878 205 L HN 1.284 nan 8.230 nan 0.000 1.047 206 L N -6.270 114.959 121.223 0.011 0.000 3.133 206 L HA 1.225 5.565 4.340 -0.000 0.000 0.280 206 L C 0.186 177.064 176.870 0.014 0.000 1.009 206 L CA 0.479 55.325 54.840 0.010 0.000 0.982 206 L CB 0.618 42.681 42.059 0.007 0.000 1.530 206 L HN 2.660 nan 8.230 nan 0.000 0.394 230 P HA -0.055 nan 4.420 nan 0.000 0.215 230 P C 1.216 178.599 177.300 0.139 0.000 1.157 230 P CA 2.067 65.212 63.100 0.076 0.000 0.868 230 P CB 0.237 31.955 31.700 0.029 0.000 0.788 231 A N 0.205 123.083 122.820 0.098 0.000 1.892 231 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 231 A C 2.169 179.836 177.584 0.139 0.000 1.188 231 A CA 1.807 53.901 52.037 0.096 0.000 0.631 231 A CB -1.200 17.835 19.000 0.059 0.000 0.822 231 A HN 0.119 nan 8.150 nan 0.000 0.447 232 E N -1.202 119.081 120.200 0.138 0.000 2.085 232 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 232 E C 1.860 178.550 176.600 0.150 0.000 0.994 232 E CA 1.638 58.123 56.400 0.141 0.000 0.801 232 E CB -0.651 29.114 29.700 0.108 0.000 0.743 232 E HN 0.837 nan 8.360 nan 0.000 0.453 233 Y N 1.506 121.837 120.300 0.052 0.000 2.145 233 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 233 Y C 2.353 178.287 175.900 0.056 0.000 1.145 233 Y CA 1.723 59.849 58.100 0.043 0.000 1.148 233 Y CB -0.408 38.072 38.460 0.033 0.000 0.981 233 Y HN 0.012 nan 8.280 nan 0.000 0.507 234 A N -0.619 122.352 122.820 0.250 0.000 1.902 234 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 234 A C 2.229 179.871 177.584 0.097 0.000 1.181 234 A CA 1.928 54.059 52.037 0.157 0.000 0.623 234 A CB -1.446 17.651 19.000 0.161 0.000 0.818 234 A HN 0.784 nan 8.150 nan 0.000 0.443 235 H N -1.410 117.657 119.070 -0.005 0.000 2.421 235 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 235 H C 1.967 177.261 175.328 -0.058 0.000 1.087 235 H CA 1.203 57.238 56.048 -0.022 0.000 1.330 235 H CB 0.066 29.825 29.762 -0.006 0.000 1.388 235 H HN 0.383 nan 8.280 nan 0.000 0.526 236 L N 0.527 121.713 121.223 -0.060 0.000 2.093 236 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 236 L C 2.256 179.024 176.870 -0.169 0.000 1.085 236 L CA 1.014 55.751 54.840 -0.172 0.000 0.755 236 L CB -0.666 41.273 42.059 -0.199 0.000 0.904 236 L HN 0.124 nan 8.230 nan 0.000 0.435 237 V N -0.131 119.655 119.914 -0.212 0.000 2.255 237 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 237 V C 2.614 178.672 176.094 -0.060 0.000 1.051 237 V CA 2.176 64.375 62.300 -0.168 0.000 1.018 237 V CB -0.743 30.989 31.823 -0.152 0.000 0.641 237 V HN 0.667 nan 8.190 nan 0.000 0.445 238 Q N -0.128 119.669 119.800 -0.005 0.000 2.096 238 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 238 Q C 2.211 178.224 176.000 0.023 0.000 0.982 238 Q CA 2.163 57.985 55.803 0.032 0.000 0.850 238 Q CB -0.322 28.468 28.738 0.087 0.000 0.901 238 Q HN 0.635 nan 8.270 nan 0.000 0.422 239 A N 0.634 123.455 122.820 0.003 0.000 1.933 239 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 239 A C 1.982 179.550 177.584 -0.027 0.000 1.175 239 A CA 1.314 53.332 52.037 -0.031 0.000 0.628 239 A CB -0.601 18.325 19.000 -0.122 0.000 0.814 239 A HN 0.506 nan 8.150 nan 0.000 0.444 240 I N -0.384 120.162 120.570 -0.040 0.000 2.252 240 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 240 I C 2.213 178.329 176.117 -0.002 0.000 1.102 240 I CA 1.220 62.505 61.300 -0.025 0.000 1.385 240 I CB -0.314 37.660 38.000 -0.043 0.000 1.064 240 I HN 0.296 nan 8.210 nan 0.000 0.414 241 I N 0.636 121.204 120.570 -0.004 0.000 2.286 241 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 241 I C 1.957 178.085 176.117 0.019 0.000 1.115 241 I CA 1.489 62.793 61.300 0.007 0.000 1.392 241 I CB -0.344 37.658 38.000 0.003 0.000 1.065 241 I HN 0.266 nan 8.210 nan 0.000 0.418 242 E N 0.193 120.406 120.200 0.023 0.000 2.478 242 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 242 E C 0.464 177.098 176.600 0.056 0.000 1.045 242 E CA -0.000 56.420 56.400 0.034 0.000 0.868 242 E CB -0.010 29.708 29.700 0.030 0.000 0.885 242 E HN 0.246 nan 8.360 nan 0.000 0.505 243 N N 1.197 119.936 118.700 0.065 0.000 2.621 243 N HA 0.118 4.858 4.740 -0.000 0.000 0.237 243 N C -2.323 173.293 175.510 0.176 0.000 0.997 243 N CA -2.222 50.902 53.050 0.123 0.000 0.918 243 N CB 1.317 39.849 38.487 0.076 0.000 1.122 243 N HN -0.214 nan 8.380 nan 0.000 0.510 244 P HA 0.042 nan 4.420 nan 0.000 0.236 244 P C 0.387 177.687 177.300 -0.000 0.000 1.172 244 P CA 0.723 63.868 63.100 0.076 0.000 0.759 244 P CB -0.022 31.672 31.700 -0.009 0.000 0.843 245 F N -1.456 118.488 119.950 -0.010 0.000 2.754 245 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 245 F C 1.131 176.925 175.800 -0.010 0.000 1.122 245 F CA 0.003 57.998 58.000 -0.009 0.000 1.400 245 F CB -0.540 38.454 39.000 -0.009 0.000 1.117 245 F HN -0.208 nan 8.300 nan 0.000 0.587 246 L N 1.348 122.663 121.223 0.154 0.000 2.260 246 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 246 L C -0.379 176.514 176.870 0.039 0.000 1.057 246 L CA -0.297 54.590 54.840 0.079 0.000 0.811 246 L CB 0.459 42.550 42.059 0.054 0.000 1.184 246 L HN -0.001 nan 8.230 nan 0.000 0.429 247 N N 1.629 120.346 118.700 0.028 0.000 2.452 247 N HA 0.421 5.161 4.740 -0.000 0.000 0.277 247 N C 0.172 175.689 175.510 0.011 0.000 1.078 247 N CA 0.406 53.463 53.050 0.011 0.000 0.947 247 N CB 2.039 40.523 38.487 -0.005 0.000 1.655 247 N HN 0.616 nan 8.380 nan 0.000 0.490 248 G N 1.320 110.126 108.800 0.010 0.000 2.160 248 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 248 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 248 G C -0.427 174.483 174.900 0.016 0.000 1.008 248 G CA 0.654 45.761 45.100 0.012 0.000 0.724 248 G HN 0.592 nan 8.290 nan 0.000 0.514 249 E N -1.393 118.818 120.200 0.018 0.000 2.263 249 E HA 0.667 5.017 4.350 -0.000 0.000 0.264 249 E C -0.415 176.197 176.600 0.020 0.000 0.923 249 E CA -1.048 55.364 56.400 0.019 0.000 0.802 249 E CB 2.594 32.305 29.700 0.018 0.000 1.228 249 E HN 0.113 nan 8.360 nan 0.000 0.417 250 V N 2.625 122.552 119.914 0.021 0.000 2.417 250 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 250 V C -0.420 175.684 176.094 0.018 0.000 1.024 250 V CA -0.545 61.770 62.300 0.024 0.000 0.861 250 V CB 1.006 32.847 31.823 0.031 0.000 0.985 250 V HN 0.527 nan 8.190 nan 0.000 0.436 251 I N 5.088 125.665 120.570 0.012 0.000 2.389 251 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 251 I C 0.325 176.450 176.117 0.012 0.000 0.999 251 I CA -0.569 60.734 61.300 0.004 0.000 1.129 251 I CB 1.553 39.545 38.000 -0.015 0.000 1.288 251 I HN 0.477 nan 8.210 nan 0.000 0.444 252 R N 5.625 126.136 120.500 0.017 0.000 2.340 252 R HA 0.463 4.803 4.340 -0.000 0.000 0.300 252 R C -0.359 175.957 176.300 0.027 0.000 1.069 252 R CA -0.436 55.679 56.100 0.025 0.000 0.984 252 R CB 1.283 31.596 30.300 0.023 0.000 1.003 252 R HN 0.542 nan 8.270 nan 0.000 0.459 253 L N 0.000 121.249 121.223 0.043 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.870 54.840 0.051 0.000 0.813 253 L CB 0.000 42.113 42.059 0.089 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502