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 2rb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKALFFDID GTLVSFETHR IPSSTIEALE AAHAKGLKIF IATGRPKAII DATA SEQUENCE NNLSELQDRN LIDGYITMNG AYCFVGEEVI YKSAIPQEEV KAMAAFCEKK DATA SEQUENCE GVPCIFVEEH NISVCQPNEM VKKIFYDFLH VNVIPTVSFE EASNKEVIQM DATA SEQUENCE TPFITEEEEK EVLPSIPTCE IGRWYPAFAD VTAKGDTKQK GIDEIIRHFG DATA SEQUENCE IKLEETMSFG DGGNDISMLR HAAIGVAMGQ AKEDVKAAAD YVTAPIDEDG DATA SEQUENCE ISKAMKHFGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 T N 2.194 116.717 114.554 -0.052 0.000 2.851 2 T HA 0.327 4.676 4.350 -0.002 0.000 0.298 2 T C 0.490 175.164 174.700 -0.043 0.000 0.977 2 T CA -0.275 61.789 62.100 -0.059 0.000 1.126 2 T CB 0.887 69.706 68.868 -0.082 0.000 0.916 2 T HN 0.629 nan 8.240 nan 0.000 0.529 3 K N 0.970 121.349 120.400 -0.035 0.000 2.435 3 K HA 0.414 4.733 4.320 -0.002 0.000 0.199 3 K C 0.455 177.016 176.600 -0.066 0.000 1.153 3 K CA -0.083 56.181 56.287 -0.039 0.000 0.974 3 K CB 0.961 33.455 32.500 -0.010 0.000 0.997 3 K HN 0.590 nan 8.250 nan 0.000 0.547 4 A N 1.701 124.491 122.820 -0.050 0.000 2.381 4 A HA 0.612 4.931 4.320 -0.002 0.000 0.299 4 A C -1.133 176.337 177.584 -0.190 0.000 1.049 4 A CA -0.680 51.292 52.037 -0.109 0.000 0.715 4 A CB 0.917 19.944 19.000 0.046 0.000 1.222 4 A HN 0.081 nan 8.150 nan 0.000 0.428 5 L N 1.856 122.864 121.223 -0.357 0.000 2.322 5 L HA 0.617 4.955 4.340 -0.002 0.000 0.281 5 L C -1.350 175.163 176.870 -0.595 0.000 1.014 5 L CA -0.327 54.312 54.840 -0.335 0.000 0.815 5 L CB 1.456 43.369 42.059 -0.243 0.000 1.247 5 L HN 0.673 nan 8.230 nan 0.000 0.421 6 F N 2.704 122.555 119.950 -0.164 0.000 2.427 6 F HA 0.484 5.009 4.527 -0.003 0.000 0.348 6 F C -0.412 175.292 175.800 -0.160 0.000 1.125 6 F CA -0.340 57.624 58.000 -0.059 0.000 0.989 6 F CB 1.249 40.251 39.000 0.003 0.000 1.165 6 F HN 0.164 nan 8.300 nan 0.000 0.442 7 F N 1.650 121.731 119.950 0.218 0.000 2.426 7 F HA 0.268 4.793 4.527 -0.003 0.000 0.348 7 F C 0.367 176.218 175.800 0.085 0.000 1.124 7 F CA -1.096 56.975 58.000 0.118 0.000 1.008 7 F CB 1.138 40.089 39.000 -0.083 0.000 1.139 7 F HN 0.385 nan 8.300 nan 0.000 0.452 8 D N 2.397 122.952 120.400 0.258 0.000 2.390 8 D HA 0.087 4.725 4.640 -0.002 0.000 0.236 8 D C 0.855 177.199 176.300 0.074 0.000 1.189 8 D CA 0.463 54.542 54.000 0.133 0.000 0.887 8 D CB 0.865 41.740 40.800 0.125 0.000 1.198 8 D HN 0.462 nan 8.370 nan 0.000 0.444 9 I N 0.263 120.806 120.570 -0.045 0.000 2.731 9 I HA 0.014 4.183 4.170 -0.002 0.000 0.235 9 I C 0.474 176.482 176.117 -0.182 0.000 1.064 9 I CA 0.117 61.347 61.300 -0.116 0.000 1.439 9 I CB -0.163 37.745 38.000 -0.155 0.000 1.255 9 I HN 0.328 nan 8.210 nan 0.000 0.446 10 D N 1.765 122.003 120.400 -0.271 0.000 2.371 10 D HA 0.205 4.843 4.640 -0.002 0.000 0.256 10 D C 0.869 176.953 176.300 -0.360 0.000 1.193 10 D CA 1.052 54.778 54.000 -0.457 0.000 0.881 10 D CB 1.230 41.805 40.800 -0.376 0.000 1.143 10 D HN 0.615 nan 8.370 nan 0.000 0.473 11 G N 2.493 110.979 108.800 -0.523 0.000 2.179 11 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 11 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 11 G C 0.997 175.928 174.900 0.051 0.000 0.977 11 G CA 0.766 45.837 45.100 -0.049 0.000 0.641 11 G HN 0.545 nan 8.290 nan 0.000 0.533 12 T N -0.583 113.972 114.554 0.001 0.000 3.272 12 T HA 0.347 4.696 4.350 -0.002 0.000 0.247 12 T C 2.305 177.007 174.700 0.003 0.000 0.990 12 T CA 0.861 63.006 62.100 0.075 0.000 1.213 12 T CB 0.029 68.987 68.868 0.150 0.000 1.124 12 T HN 0.126 nan 8.240 nan 0.000 0.401 13 L N 0.943 122.123 121.223 -0.072 0.000 2.145 13 L HA 0.276 4.614 4.340 -0.002 0.000 0.201 13 L C 0.231 177.008 176.870 -0.156 0.000 1.075 13 L CA 0.522 55.265 54.840 -0.162 0.000 0.773 13 L CB 0.207 42.139 42.059 -0.212 0.000 0.936 13 L HN 0.052 nan 8.230 nan 0.000 0.451 14 V N 0.170 119.979 119.914 -0.176 0.000 2.370 14 V HA 0.176 4.295 4.120 -0.002 0.000 0.283 14 V C 0.270 176.216 176.094 -0.247 0.000 1.023 14 V CA -0.494 61.689 62.300 -0.195 0.000 0.857 14 V CB 1.439 33.140 31.823 -0.204 0.000 0.985 14 V HN 0.175 nan 8.190 nan 0.000 0.443 15 S N 3.530 119.122 115.700 -0.180 0.000 2.549 15 S HA 0.240 4.708 4.470 -0.002 0.000 0.283 15 S C 0.833 175.298 174.600 -0.224 0.000 1.320 15 S CA -0.233 57.876 58.200 -0.151 0.000 1.058 15 S CB 0.110 63.252 63.200 -0.097 0.000 0.882 15 S HN 0.458 nan 8.310 nan 0.000 0.498 16 F N 3.025 122.931 119.950 -0.072 0.000 2.365 16 F HA 0.053 4.579 4.527 -0.003 0.000 0.300 16 F C 2.054 177.640 175.800 -0.356 0.000 1.090 16 F CA 0.852 58.782 58.000 -0.116 0.000 1.408 16 F CB -0.245 38.885 39.000 0.217 0.000 1.060 16 F HN 0.590 nan 8.300 nan 0.000 0.534 17 E N -0.856 119.306 120.200 -0.063 0.000 2.086 17 E HA -0.090 4.258 4.350 -0.002 0.000 0.190 17 E C 2.230 178.665 176.600 -0.275 0.000 0.975 17 E CA 1.757 58.103 56.400 -0.089 0.000 0.813 17 E CB -0.618 29.094 29.700 0.020 0.000 0.768 17 E HN 0.347 nan 8.360 nan 0.000 0.457 18 T N -3.037 111.348 114.554 -0.280 0.000 3.014 18 T HA 0.028 4.376 4.350 -0.002 0.000 0.250 18 T C 0.152 174.732 174.700 -0.198 0.000 1.060 18 T CA 0.066 62.053 62.100 -0.188 0.000 1.040 18 T CB -0.021 68.798 68.868 -0.081 0.000 0.971 18 T HN 0.152 nan 8.240 nan 0.000 0.497 19 H N 1.094 120.096 119.070 -0.115 0.000 2.899 19 H HA -0.103 4.451 4.556 -0.002 0.000 0.282 19 H C -0.015 175.233 175.328 -0.133 0.000 1.198 19 H CA 0.972 56.912 56.048 -0.179 0.000 1.140 19 H CB -1.596 28.018 29.762 -0.247 0.000 1.317 19 H HN 0.570 nan 8.280 nan 0.000 0.375 20 R N -0.194 120.273 120.500 -0.056 0.000 2.867 20 R HA 0.607 4.945 4.340 -0.002 0.000 0.268 20 R C 0.365 176.617 176.300 -0.081 0.000 1.014 20 R CA -1.178 54.891 56.100 -0.053 0.000 0.946 20 R CB 2.052 32.330 30.300 -0.036 0.000 1.208 20 R HN -0.040 nan 8.270 nan 0.000 0.477 21 I N 2.945 123.465 120.570 -0.084 0.000 2.416 21 I HA 0.180 4.349 4.170 -0.002 0.000 0.288 21 I C -1.949 174.117 176.117 -0.085 0.000 1.051 21 I CA -2.003 59.236 61.300 -0.103 0.000 1.375 21 I CB 0.903 38.829 38.000 -0.123 0.000 1.407 21 I HN 0.142 nan 8.210 nan 0.000 0.516 22 P HA -0.018 nan 4.420 nan 0.000 0.266 22 P C 0.739 177.999 177.300 -0.067 0.000 1.195 22 P CA -0.012 63.051 63.100 -0.061 0.000 0.768 22 P CB 0.637 32.307 31.700 -0.051 0.000 0.838 23 S N 1.458 117.128 115.700 -0.050 0.000 2.383 23 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 23 S C 1.819 176.387 174.600 -0.054 0.000 1.030 23 S CA 1.693 59.863 58.200 -0.050 0.000 1.002 23 S CB -1.439 61.740 63.200 -0.035 0.000 0.829 23 S HN 0.548 nan 8.310 nan 0.000 0.467 24 S N 1.006 116.680 115.700 -0.044 0.000 2.428 24 S HA -0.067 4.402 4.470 -0.002 0.000 0.230 24 S C 1.795 176.357 174.600 -0.063 0.000 1.014 24 S CA 1.203 59.380 58.200 -0.040 0.000 0.957 24 S CB -1.288 61.900 63.200 -0.019 0.000 0.784 24 S HN 0.566 nan 8.310 nan 0.000 0.499 25 T N 3.097 117.597 114.554 -0.090 0.000 2.777 25 T HA 0.077 4.425 4.350 -0.002 0.000 0.266 25 T C 1.702 176.296 174.700 -0.178 0.000 1.040 25 T CA 1.169 63.178 62.100 -0.153 0.000 1.141 25 T CB -0.323 68.431 68.868 -0.189 0.000 0.868 25 T HN 0.264 nan 8.240 nan 0.000 0.444 26 I N 1.678 122.160 120.570 -0.147 0.000 2.118 26 I HA -0.177 3.991 4.170 -0.002 0.000 0.241 26 I C 2.571 178.621 176.117 -0.112 0.000 1.070 26 I CA 1.480 62.698 61.300 -0.137 0.000 1.327 26 I CB -1.325 36.613 38.000 -0.104 0.000 1.034 26 I HN 0.428 nan 8.210 nan 0.000 0.405 27 E N 0.920 121.071 120.200 -0.082 0.000 2.049 27 E HA -0.258 4.091 4.350 -0.002 0.000 0.198 27 E C 2.261 178.828 176.600 -0.055 0.000 1.007 27 E CA 1.864 58.230 56.400 -0.057 0.000 0.809 27 E CB -0.018 29.658 29.700 -0.040 0.000 0.749 27 E HN 0.440 nan 8.360 nan 0.000 0.450 28 A N 1.003 123.785 122.820 -0.065 0.000 1.902 28 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 28 A C 2.267 179.812 177.584 -0.065 0.000 1.181 28 A CA 1.318 53.325 52.037 -0.049 0.000 0.623 28 A CB -0.661 18.311 19.000 -0.046 0.000 0.818 28 A HN 0.338 nan 8.150 nan 0.000 0.443 29 L N -0.785 120.361 121.223 -0.128 0.000 2.093 29 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 29 L C 2.566 179.394 176.870 -0.071 0.000 1.085 29 L CA 1.526 56.283 54.840 -0.139 0.000 0.755 29 L CB -0.664 41.241 42.059 -0.256 0.000 0.904 29 L HN 0.481 nan 8.230 nan 0.000 0.435 30 E N 0.380 120.538 120.200 -0.069 0.000 2.085 30 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 30 E C 2.327 178.941 176.600 0.023 0.000 0.994 30 E CA 1.263 57.646 56.400 -0.028 0.000 0.801 30 E CB -0.192 29.481 29.700 -0.045 0.000 0.743 30 E HN 0.505 nan 8.360 nan 0.000 0.453 31 A N 1.443 124.263 122.820 0.000 0.000 1.902 31 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 31 A C 2.390 179.979 177.584 0.009 0.000 1.181 31 A CA 1.645 53.685 52.037 0.006 0.000 0.623 31 A CB -0.627 18.373 19.000 -0.000 0.000 0.818 31 A HN 0.292 nan 8.150 nan 0.000 0.443 32 A N -0.831 121.994 122.820 0.009 0.000 1.902 32 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 32 A C 1.997 179.572 177.584 -0.015 0.000 1.181 32 A CA 2.086 54.123 52.037 0.000 0.000 0.623 32 A CB -0.923 18.084 19.000 0.012 0.000 0.818 32 A HN 0.794 nan 8.150 nan 0.000 0.443 33 H N 0.097 119.118 119.070 -0.082 0.000 2.319 33 H HA -0.029 4.526 4.556 -0.002 0.000 0.299 33 H C 2.068 177.356 175.328 -0.067 0.000 1.092 33 H CA 2.142 58.135 56.048 -0.093 0.000 1.302 33 H CB -0.241 29.462 29.762 -0.098 0.000 1.373 33 H HN 0.381 nan 8.280 nan 0.000 0.497 34 A N 0.621 123.402 122.820 -0.065 0.000 2.015 34 A HA -0.104 4.214 4.320 -0.002 0.000 0.219 34 A C 2.126 179.640 177.584 -0.117 0.000 1.163 34 A CA 1.457 53.437 52.037 -0.095 0.000 0.646 34 A CB -0.261 18.740 19.000 0.002 0.000 0.806 34 A HN 0.503 nan 8.150 nan 0.000 0.448 35 K N -1.490 118.854 120.400 -0.093 0.000 2.486 35 K HA 0.161 4.479 4.320 -0.002 0.000 0.194 35 K C 1.050 177.587 176.600 -0.105 0.000 1.033 35 K CA 0.504 56.744 56.287 -0.078 0.000 1.004 35 K CB -0.062 32.411 32.500 -0.046 0.000 0.798 35 K HN 0.660 nan 8.250 nan 0.000 0.495 36 G N 0.951 109.649 108.800 -0.169 0.000 2.157 36 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.239 36 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.239 36 G C -0.005 174.799 174.900 -0.159 0.000 0.982 36 G CA -0.524 44.470 45.100 -0.176 0.000 0.650 36 G HN 0.048 nan 8.290 nan 0.000 0.527 37 L N 0.665 121.801 121.223 -0.145 0.000 2.485 37 L HA 0.256 4.594 4.340 -0.002 0.000 0.275 37 L C 0.721 177.449 176.870 -0.238 0.000 1.207 37 L CA 0.542 55.292 54.840 -0.151 0.000 0.855 37 L CB 0.436 42.432 42.059 -0.103 0.000 1.114 37 L HN 0.080 nan 8.230 nan 0.000 0.485 38 K N 4.519 124.720 120.400 -0.332 0.000 2.205 38 K HA 0.485 4.803 4.320 -0.002 0.000 0.279 38 K C -0.323 175.774 176.600 -0.838 0.000 1.027 38 K CA -0.269 55.639 56.287 -0.633 0.000 0.932 38 K CB 1.426 33.472 32.500 -0.756 0.000 1.032 38 K HN 0.429 nan 8.250 nan 0.000 0.466 39 I N 4.006 124.002 120.570 -0.957 0.000 2.382 39 I HA 0.341 4.509 4.170 -0.002 0.000 0.286 39 I C -0.659 174.895 176.117 -0.938 0.000 1.002 39 I CA -0.671 60.226 61.300 -0.671 0.000 1.135 39 I CB 0.647 38.473 38.000 -0.290 0.000 1.288 39 I HN 0.338 nan 8.210 nan 0.000 0.448 40 F N 5.871 125.637 119.950 -0.306 0.000 2.532 40 F HA 0.531 5.057 4.527 -0.003 0.000 0.321 40 F C 0.068 175.789 175.800 -0.131 0.000 1.089 40 F CA -1.058 56.755 58.000 -0.310 0.000 0.926 40 F CB 1.803 40.540 39.000 -0.438 0.000 1.168 40 F HN 0.108 nan 8.300 nan 0.000 0.459 41 I N 2.370 122.918 120.570 -0.037 0.000 2.396 41 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 41 I C 0.007 176.205 176.117 0.135 0.000 0.999 41 I CA -0.563 60.741 61.300 0.007 0.000 1.310 41 I CB 1.043 38.935 38.000 -0.180 0.000 1.404 41 I HN 0.660 nan 8.210 nan 0.000 0.496 42 A N 4.640 127.560 122.820 0.168 0.000 2.605 42 A HA 0.600 4.918 4.320 -0.002 0.000 0.293 42 A C -0.231 177.404 177.584 0.086 0.000 1.216 42 A CA -0.442 51.686 52.037 0.152 0.000 0.742 42 A CB 1.077 20.195 19.000 0.196 0.000 1.170 42 A HN 0.687 nan 8.150 nan 0.000 0.443 43 T N 0.395 114.984 114.554 0.058 0.000 2.906 43 T HA 0.548 4.897 4.350 -0.002 0.000 0.295 43 T C 1.259 175.948 174.700 -0.019 0.000 1.061 43 T CA 0.413 62.492 62.100 -0.034 0.000 1.000 43 T CB 1.470 70.304 68.868 -0.057 0.000 1.103 43 T HN 0.889 nan 8.240 nan 0.000 0.486 44 G N 2.217 110.939 108.800 -0.130 0.000 2.534 44 G HA2 0.037 3.996 3.960 -0.002 0.000 0.217 44 G HA3 0.037 3.996 3.960 -0.002 0.000 0.217 44 G C 0.660 175.615 174.900 0.091 0.000 1.128 44 G CA 0.095 45.211 45.100 0.027 0.000 0.784 44 G HN 0.672 nan 8.290 nan 0.000 0.542 45 R N 1.236 121.695 120.500 -0.069 0.000 2.590 45 R HA 0.191 4.529 4.340 -0.002 0.000 0.274 45 R C -2.263 174.113 176.300 0.126 0.000 1.061 45 R CA -1.269 54.868 56.100 0.062 0.000 1.081 45 R CB 0.314 30.592 30.300 -0.035 0.000 0.984 45 R HN 0.144 nan 8.270 nan 0.000 0.448 46 P HA -0.013 nan 4.420 nan 0.000 0.274 46 P C -0.138 177.226 177.300 0.106 0.000 1.231 46 P CA -0.255 62.913 63.100 0.114 0.000 0.790 46 P CB 0.783 32.527 31.700 0.074 0.000 0.951 47 K N 2.172 122.637 120.400 0.107 0.000 2.127 47 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 47 K C 1.783 178.408 176.600 0.042 0.000 1.047 47 K CA 1.975 58.318 56.287 0.093 0.000 0.927 47 K CB -0.718 31.828 32.500 0.077 0.000 0.716 47 K HN 0.467 nan 8.250 nan 0.000 0.450 48 A N 1.448 124.282 122.820 0.024 0.000 2.076 48 A HA -0.129 4.189 4.320 -0.002 0.000 0.220 48 A C 1.885 179.507 177.584 0.063 0.000 1.160 48 A CA 1.679 53.734 52.037 0.030 0.000 0.653 48 A CB -0.638 18.380 19.000 0.029 0.000 0.801 48 A HN 0.637 nan 8.150 nan 0.000 0.455 49 I N -4.154 116.470 120.570 0.090 0.000 4.009 49 I HA 0.413 4.582 4.170 -0.002 0.000 0.331 49 I C -0.289 175.873 176.117 0.076 0.000 1.462 49 I CA -0.371 60.995 61.300 0.110 0.000 1.117 49 I CB 0.278 38.390 38.000 0.186 0.000 1.091 49 I HN -0.014 nan 8.210 nan 0.000 0.410 50 I N 4.710 125.318 120.570 0.063 0.000 2.278 50 I HA 0.060 4.229 4.170 -0.002 0.000 0.300 50 I C 0.637 176.780 176.117 0.044 0.000 1.174 50 I CA -0.004 61.328 61.300 0.053 0.000 1.347 50 I CB -0.173 37.880 38.000 0.089 0.000 1.473 50 I HN 0.428 nan 8.210 nan 0.000 0.595 51 N N 4.117 122.836 118.700 0.031 0.000 2.204 51 N HA -0.032 4.706 4.740 -0.002 0.000 0.219 51 N C 0.321 175.839 175.510 0.014 0.000 1.151 51 N CA -0.161 52.905 53.050 0.027 0.000 0.867 51 N CB 0.001 38.510 38.487 0.037 0.000 1.043 51 N HN 0.515 nan 8.380 nan 0.000 0.516 52 N N 0.032 118.732 118.700 -0.000 0.000 2.194 52 N HA 0.129 4.868 4.740 -0.002 0.000 0.231 52 N C 0.142 175.634 175.510 -0.030 0.000 1.247 52 N CA -0.302 52.734 53.050 -0.024 0.000 0.884 52 N CB -0.147 38.308 38.487 -0.054 0.000 1.146 52 N HN 0.169 nan 8.380 nan 0.000 0.516 53 L N -0.223 120.997 121.223 -0.006 0.000 2.857 53 L HA 0.338 4.676 4.340 -0.002 0.000 0.249 53 L C 1.127 177.993 176.870 -0.006 0.000 1.172 53 L CA -0.062 54.772 54.840 -0.010 0.000 0.980 53 L CB 0.234 42.314 42.059 0.035 0.000 1.299 53 L HN 0.002 nan 8.230 nan 0.000 0.535 54 S N 0.631 116.329 115.700 -0.004 0.000 2.387 54 S HA -0.229 4.240 4.470 -0.002 0.000 0.230 54 S C 1.736 176.323 174.600 -0.023 0.000 1.035 54 S CA 1.724 59.921 58.200 -0.004 0.000 1.014 54 S CB -0.035 63.163 63.200 -0.004 0.000 0.836 54 S HN 0.513 nan 8.310 nan 0.000 0.466 55 E N 0.659 120.836 120.200 -0.039 0.000 2.110 55 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 55 E C 1.967 178.523 176.600 -0.073 0.000 0.988 55 E CA 0.952 57.320 56.400 -0.055 0.000 0.804 55 E CB -0.196 29.465 29.700 -0.066 0.000 0.745 55 E HN 0.450 nan 8.360 nan 0.000 0.458 56 L N 0.397 121.570 121.223 -0.084 0.000 2.095 56 L HA -0.136 4.203 4.340 -0.002 0.000 0.204 56 L C 2.446 179.268 176.870 -0.079 0.000 1.080 56 L CA 0.938 55.712 54.840 -0.111 0.000 0.759 56 L CB -0.322 41.649 42.059 -0.147 0.000 0.914 56 L HN 0.111 nan 8.230 nan 0.000 0.439 57 Q N 0.044 119.828 119.800 -0.026 0.000 2.079 57 Q HA -0.190 4.148 4.340 -0.002 0.000 0.200 57 Q C 1.654 177.650 176.000 -0.006 0.000 0.974 57 Q CA 1.462 57.274 55.803 0.016 0.000 0.840 57 Q CB -0.059 28.719 28.738 0.067 0.000 0.898 57 Q HN 0.415 nan 8.270 nan 0.000 0.430 58 D N 0.214 120.603 120.400 -0.018 0.000 2.264 58 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 58 D C 1.273 177.547 176.300 -0.044 0.000 0.966 58 D CA 0.866 54.853 54.000 -0.023 0.000 0.864 58 D CB -0.013 40.775 40.800 -0.021 0.000 0.933 58 D HN 0.138 nan 8.370 nan 0.000 0.499 59 R N 0.396 120.854 120.500 -0.070 0.000 2.310 59 R HA 0.093 4.432 4.340 -0.002 0.000 0.202 59 R C 0.033 176.245 176.300 -0.147 0.000 0.933 59 R CA -0.074 55.963 56.100 -0.104 0.000 1.054 59 R CB 0.048 30.275 30.300 -0.122 0.000 0.985 59 R HN 0.032 nan 8.270 nan 0.000 0.489 60 N N 0.720 119.352 118.700 -0.113 0.000 2.740 60 N HA -0.199 4.539 4.740 -0.002 0.000 0.248 60 N C 0.144 175.512 175.510 -0.236 0.000 1.062 60 N CA 0.653 53.631 53.050 -0.119 0.000 0.704 60 N CB -1.132 37.304 38.487 -0.084 0.000 0.968 60 N HN 0.325 nan 8.380 nan 0.000 0.547 61 L N -0.578 120.500 121.223 -0.243 0.000 2.554 61 L HA 0.275 4.614 4.340 -0.002 0.000 0.225 61 L C 0.925 177.664 176.870 -0.218 0.000 1.104 61 L CA 0.433 55.084 54.840 -0.314 0.000 0.866 61 L CB 0.200 42.094 42.059 -0.274 0.000 1.047 61 L HN 0.141 nan 8.230 nan 0.000 0.468 62 I N 0.211 120.675 120.570 -0.177 0.000 2.353 62 I HA 0.075 4.243 4.170 -0.002 0.000 0.293 62 I C 0.424 176.441 176.117 -0.166 0.000 0.992 62 I CA -0.097 61.062 61.300 -0.234 0.000 1.268 62 I CB 1.498 39.325 38.000 -0.289 0.000 1.387 62 I HN 0.005 nan 8.210 nan 0.000 0.478 63 D N 4.569 124.797 120.400 -0.285 0.000 2.367 63 D HA 0.233 4.871 4.640 -0.002 0.000 0.207 63 D C 0.656 177.059 176.300 0.172 0.000 1.034 63 D CA 0.410 54.331 54.000 -0.131 0.000 0.861 63 D CB 1.202 41.733 40.800 -0.449 0.000 0.943 63 D HN 0.753 nan 8.370 nan 0.000 0.515 64 G N -0.320 108.563 108.800 0.139 0.000 2.368 64 G HA2 0.382 4.340 3.960 -0.002 0.000 0.293 64 G HA3 0.382 4.340 3.960 -0.002 0.000 0.293 64 G C -2.218 172.674 174.900 -0.014 0.000 1.467 64 G CA -0.846 44.445 45.100 0.317 0.000 0.804 64 G HN -0.057 nan 8.290 nan 0.000 0.535 65 Y N -0.564 119.608 120.300 -0.214 0.000 2.406 65 Y HA 0.647 5.196 4.550 -0.002 0.000 0.340 65 Y C 0.225 175.921 175.900 -0.340 0.000 0.975 65 Y CA -0.726 57.139 58.100 -0.391 0.000 1.056 65 Y CB 2.362 40.242 38.460 -0.966 0.000 1.210 65 Y HN 0.435 nan 8.280 nan 0.000 0.448 66 I N 3.824 124.416 120.570 0.036 0.000 2.328 66 I HA 0.406 4.574 4.170 -0.002 0.000 0.287 66 I C -0.064 176.131 176.117 0.129 0.000 1.012 66 I CA -0.300 61.044 61.300 0.075 0.000 1.195 66 I CB 1.185 39.238 38.000 0.088 0.000 1.350 66 I HN 0.686 nan 8.210 nan 0.000 0.464 67 T N 2.211 116.878 114.554 0.188 0.000 2.926 67 T HA 0.568 4.917 4.350 -0.002 0.000 0.289 67 T C 0.318 175.156 174.700 0.229 0.000 1.054 67 T CA -0.831 61.408 62.100 0.231 0.000 1.015 67 T CB 1.661 70.731 68.868 0.337 0.000 1.167 67 T HN 0.585 nan 8.240 nan 0.000 0.526 68 M N 1.744 121.460 119.600 0.193 0.000 2.253 68 M HA -0.229 4.250 4.480 -0.002 0.000 0.199 68 M C 0.116 176.521 176.300 0.174 0.000 0.342 68 M CA 0.493 55.904 55.300 0.185 0.000 0.417 68 M CB -2.002 30.705 32.600 0.177 0.000 1.338 68 M HN 0.929 nan 8.290 nan 0.000 0.920 69 N N -1.156 117.634 118.700 0.151 0.000 2.714 69 N HA -0.207 4.531 4.740 -0.002 0.000 0.250 69 N C 0.866 176.446 175.510 0.116 0.000 1.117 69 N CA 1.594 54.721 53.050 0.127 0.000 0.719 69 N CB -1.308 37.264 38.487 0.140 0.000 1.081 69 N HN 1.071 nan 8.380 nan 0.000 0.557 70 G N -1.505 107.378 108.800 0.138 0.000 2.213 70 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.236 70 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.236 70 G C 0.829 175.892 174.900 0.272 0.000 0.991 70 G CA 0.733 45.924 45.100 0.151 0.000 0.629 70 G HN 0.947 nan 8.290 nan 0.000 0.517 71 A N -1.047 121.921 122.820 0.247 0.000 2.206 71 A HA 0.568 4.886 4.320 -0.002 0.000 0.211 71 A C 0.481 178.203 177.584 0.231 0.000 1.158 71 A CA 1.455 53.633 52.037 0.236 0.000 0.761 71 A CB -0.020 19.083 19.000 0.171 0.000 0.801 71 A HN 1.373 nan 8.150 nan 0.000 0.473 72 Y N -1.047 119.330 120.300 0.128 0.000 2.287 72 Y HA 0.419 4.968 4.550 -0.002 0.000 0.325 72 Y C -1.160 174.876 175.900 0.227 0.000 1.139 72 Y CA -1.246 56.934 58.100 0.133 0.000 1.167 72 Y CB 0.859 39.393 38.460 0.123 0.000 1.158 72 Y HN 0.070 nan 8.280 nan 0.000 0.434 73 C N 6.697 125.985 119.300 -0.020 0.000 2.455 73 C HA 0.856 5.315 4.460 -0.002 0.000 0.320 73 C C -0.931 174.071 174.990 0.019 0.000 1.226 73 C CA -0.907 58.124 59.018 0.022 0.000 1.569 73 C CB -0.150 27.636 27.740 0.077 0.000 2.200 73 C HN 0.725 nan 8.230 nan 0.000 0.491 74 F N 0.226 120.171 119.950 -0.008 0.000 2.668 74 F HA 0.853 5.379 4.527 -0.002 0.000 0.309 74 F C -1.262 174.595 175.800 0.096 0.000 1.117 74 F CA -1.201 56.783 58.000 -0.028 0.000 0.951 74 F CB 1.045 40.017 39.000 -0.047 0.000 1.323 74 F HN 0.209 nan 8.300 nan 0.000 0.451 75 V N 2.665 122.712 119.914 0.223 0.000 2.447 75 V HA 0.698 4.816 4.120 -0.002 0.000 0.292 75 V C 0.570 176.821 176.094 0.261 0.000 1.021 75 V CA -0.027 62.397 62.300 0.206 0.000 0.850 75 V CB 0.411 32.210 31.823 -0.039 0.000 1.005 75 V HN 1.577 nan 8.190 nan 0.000 0.426 76 G N 4.853 113.859 108.800 0.343 0.000 2.591 76 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.298 76 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.298 76 G C 0.575 175.626 174.900 0.251 0.000 1.195 76 G CA 0.586 45.850 45.100 0.273 0.000 0.989 76 G HN 0.600 nan 8.290 nan 0.000 0.551 77 E N 1.824 122.110 120.200 0.142 0.000 2.479 77 E HA 0.107 4.456 4.350 -0.002 0.000 0.193 77 E C 1.089 177.724 176.600 0.059 0.000 1.049 77 E CA 0.457 56.899 56.400 0.070 0.000 0.870 77 E CB 0.370 30.096 29.700 0.045 0.000 0.944 77 E HN 0.632 nan 8.360 nan 0.000 0.492 78 E N 1.408 121.666 120.200 0.096 0.000 2.115 78 E HA 0.190 4.539 4.350 -0.002 0.000 0.282 78 E C -0.654 175.980 176.600 0.056 0.000 0.987 78 E CA -0.355 56.081 56.400 0.060 0.000 0.797 78 E CB 1.024 30.758 29.700 0.057 0.000 1.086 78 E HN -0.251 nan 8.360 nan 0.000 0.397 79 V N 7.481 127.397 119.914 0.003 0.000 2.479 79 V HA -0.019 4.099 4.120 -0.002 0.000 0.281 79 V C 1.288 177.355 176.094 -0.045 0.000 1.031 79 V CA 0.439 62.697 62.300 -0.070 0.000 1.038 79 V CB 0.359 32.073 31.823 -0.182 0.000 0.981 79 V HN 0.721 nan 8.190 nan 0.000 0.478 80 I N 2.494 123.041 120.570 -0.038 0.000 3.854 80 I HA 0.419 4.587 4.170 -0.002 0.000 0.312 80 I C 0.199 176.377 176.117 0.101 0.000 1.273 80 I CA 0.325 61.630 61.300 0.008 0.000 1.298 80 I CB 0.408 38.371 38.000 -0.062 0.000 1.071 80 I HN 0.529 nan 8.210 nan 0.000 0.428 81 Y N 2.570 122.816 120.300 -0.090 0.000 2.521 81 Y HA 0.509 5.058 4.550 -0.002 0.000 0.326 81 Y C -1.720 174.127 175.900 -0.088 0.000 1.176 81 Y CA -1.491 56.574 58.100 -0.059 0.000 1.079 81 Y CB 1.073 39.513 38.460 -0.033 0.000 1.341 81 Y HN 0.255 nan 8.280 nan 0.000 0.456 82 K N 2.504 122.341 120.400 -0.938 0.000 2.548 82 K HA 0.916 5.235 4.320 -0.002 0.000 0.282 82 K C -1.644 174.488 176.600 -0.780 0.000 1.006 82 K CA -0.629 55.240 56.287 -0.696 0.000 0.892 82 K CB 2.067 34.464 32.500 -0.172 0.000 1.499 82 K HN 0.862 nan 8.250 nan 0.000 0.433 83 S N -0.457 115.039 115.700 -0.340 0.000 2.671 83 S HA 0.894 5.363 4.470 -0.002 0.000 0.277 83 S C -1.334 173.250 174.600 -0.026 0.000 1.165 83 S CA -0.615 57.491 58.200 -0.157 0.000 0.822 83 S CB 1.718 64.896 63.200 -0.036 0.000 1.150 83 S HN 1.109 nan 8.310 nan 0.000 0.479 84 A N 0.496 123.321 122.820 0.009 0.000 2.515 84 A HA 0.770 5.089 4.320 -0.002 0.000 0.298 84 A C -0.842 176.771 177.584 0.049 0.000 1.059 84 A CA -0.916 51.141 52.037 0.033 0.000 0.698 84 A CB 0.835 19.851 19.000 0.028 0.000 1.289 84 A HN 0.846 nan 8.150 nan 0.000 0.404 85 I N 2.119 122.727 120.570 0.062 0.000 2.529 85 I HA 0.231 4.400 4.170 -0.002 0.000 0.284 85 I C -1.971 174.183 176.117 0.062 0.000 1.082 85 I CA -1.644 59.696 61.300 0.068 0.000 1.406 85 I CB 1.078 39.129 38.000 0.084 0.000 1.405 85 I HN 0.390 nan 8.210 nan 0.000 0.548 86 P HA -0.077 nan 4.420 nan 0.000 0.261 86 P C 0.115 177.448 177.300 0.055 0.000 1.173 86 P CA 0.139 63.267 63.100 0.048 0.000 0.760 86 P CB 0.530 32.255 31.700 0.041 0.000 0.783 87 Q N 2.758 122.588 119.800 0.049 0.000 2.170 87 Q HA -0.207 4.131 4.340 -0.002 0.000 0.203 87 Q C 1.551 177.583 176.000 0.054 0.000 0.976 87 Q CA 1.749 57.583 55.803 0.052 0.000 0.858 87 Q CB -0.320 28.441 28.738 0.039 0.000 0.907 87 Q HN 0.494 nan 8.270 nan 0.000 0.433 88 E N -0.196 120.031 120.200 0.045 0.000 2.160 88 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 88 E C 1.724 178.355 176.600 0.053 0.000 0.991 88 E CA 1.257 57.682 56.400 0.043 0.000 0.810 88 E CB 0.028 29.748 29.700 0.033 0.000 0.742 88 E HN 0.534 nan 8.360 nan 0.000 0.466 89 E N 0.124 120.358 120.200 0.057 0.000 2.158 89 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 89 E C 2.223 178.883 176.600 0.101 0.000 0.982 89 E CA 0.522 56.960 56.400 0.063 0.000 0.823 89 E CB 0.203 29.933 29.700 0.050 0.000 0.766 89 E HN 0.057 nan 8.360 nan 0.000 0.468 90 V N 2.056 122.044 119.914 0.124 0.000 2.255 90 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 90 V C 2.166 178.380 176.094 0.200 0.000 1.051 90 V CA 1.846 64.266 62.300 0.200 0.000 1.018 90 V CB -0.407 31.526 31.823 0.183 0.000 0.641 90 V HN 0.193 nan 8.190 nan 0.000 0.445 91 K N 0.145 120.618 120.400 0.120 0.000 2.057 91 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 91 K C 2.283 178.944 176.600 0.102 0.000 1.049 91 K CA 1.496 57.839 56.287 0.094 0.000 0.931 91 K CB -0.401 32.133 32.500 0.056 0.000 0.714 91 K HN 0.486 nan 8.250 nan 0.000 0.440 92 A N 1.150 124.027 122.820 0.095 0.000 1.930 92 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 92 A C 2.105 179.768 177.584 0.131 0.000 1.175 92 A CA 1.304 53.395 52.037 0.089 0.000 0.627 92 A CB -0.342 18.694 19.000 0.059 0.000 0.815 92 A HN 0.228 nan 8.150 nan 0.000 0.443 93 M N 0.410 120.102 119.600 0.154 0.000 2.117 93 M HA -0.002 4.477 4.480 -0.002 0.000 0.262 93 M C 2.136 178.601 176.300 0.276 0.000 1.065 93 M CA 1.740 57.162 55.300 0.204 0.000 1.114 93 M CB -0.682 32.026 32.600 0.179 0.000 1.361 93 M HN 0.354 nan 8.290 nan 0.000 0.408 94 A N -0.176 122.841 122.820 0.328 0.000 1.908 94 A HA 0.001 4.320 4.320 -0.002 0.000 0.218 94 A C 2.387 179.895 177.584 -0.127 0.000 1.181 94 A CA 2.226 54.432 52.037 0.283 0.000 0.627 94 A CB -1.495 17.687 19.000 0.303 0.000 0.818 94 A HN 0.660 nan 8.150 nan 0.000 0.445 95 A N -1.296 121.510 122.820 -0.024 0.000 1.902 95 A HA -0.024 4.294 4.320 -0.002 0.000 0.217 95 A C 2.056 179.588 177.584 -0.086 0.000 1.181 95 A CA 1.583 53.571 52.037 -0.083 0.000 0.623 95 A CB -0.709 18.291 19.000 0.001 0.000 0.818 95 A HN 0.692 nan 8.150 nan 0.000 0.443 96 F N 0.501 120.390 119.950 -0.103 0.000 2.075 96 F HA -0.245 4.281 4.527 -0.003 0.000 0.297 96 F C 2.451 178.182 175.800 -0.115 0.000 1.113 96 F CA 1.900 59.854 58.000 -0.076 0.000 1.218 96 F CB -0.634 38.352 39.000 -0.023 0.000 0.984 96 F HN 0.296 nan 8.300 nan 0.000 0.472 97 C N 0.316 119.564 119.300 -0.086 0.000 2.440 97 C HA -0.144 4.314 4.460 -0.002 0.000 0.278 97 C C 2.728 177.474 174.990 -0.406 0.000 1.295 97 C CA 1.272 60.198 59.018 -0.154 0.000 1.738 97 C CB -1.206 26.630 27.740 0.161 0.000 1.987 97 C HN 0.632 nan 8.230 nan 0.000 0.492 98 E N 1.269 120.969 120.200 -0.833 0.000 2.077 98 E HA -0.265 4.083 4.350 -0.002 0.000 0.193 98 E C 2.234 178.647 176.600 -0.310 0.000 0.989 98 E CA 1.279 57.265 56.400 -0.689 0.000 0.800 98 E CB -0.169 29.076 29.700 -0.759 0.000 0.746 98 E HN 0.623 nan 8.360 nan 0.000 0.452 99 K N 0.272 120.486 120.400 -0.310 0.000 2.057 99 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 99 K C 1.941 178.390 176.600 -0.251 0.000 1.050 99 K CA 1.083 57.228 56.287 -0.236 0.000 0.935 99 K CB 0.144 32.507 32.500 -0.228 0.000 0.715 99 K HN -0.094 nan 8.250 nan 0.000 0.439 100 K N -0.289 119.885 120.400 -0.377 0.000 2.365 100 K HA -0.005 4.313 4.320 -0.002 0.000 0.199 100 K C 0.853 177.356 176.600 -0.163 0.000 1.045 100 K CA 1.007 57.094 56.287 -0.334 0.000 0.962 100 K CB 0.029 32.233 32.500 -0.495 0.000 0.759 100 K HN 0.525 nan 8.250 nan 0.000 0.469 101 G N 1.635 110.365 108.800 -0.116 0.000 2.212 101 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.255 101 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.255 101 G C 0.069 174.982 174.900 0.021 0.000 1.062 101 G CA 0.412 45.498 45.100 -0.025 0.000 0.815 101 G HN 0.229 nan 8.290 nan 0.000 0.497 102 V N -3.226 116.720 119.914 0.054 0.000 2.864 102 V HA 0.971 5.089 4.120 -0.002 0.000 0.314 102 V C -2.224 174.005 176.094 0.224 0.000 1.073 102 V CA -2.840 59.532 62.300 0.120 0.000 0.956 102 V CB 2.295 34.200 31.823 0.136 0.000 1.023 102 V HN 0.066 nan 8.190 nan 0.000 0.435 103 P HA 0.484 nan 4.420 nan 0.000 0.276 103 P C -0.895 176.552 177.300 0.245 0.000 1.244 103 P CA -0.380 62.779 63.100 0.099 0.000 0.801 103 P CB 1.052 32.597 31.700 -0.257 0.000 1.006 104 C N 2.745 122.150 119.300 0.176 0.000 2.701 104 C HA 0.543 5.002 4.460 -0.002 0.000 0.336 104 C C -0.570 174.386 174.990 -0.057 0.000 1.123 104 C CA -0.580 58.507 59.018 0.114 0.000 1.326 104 C CB -0.229 27.611 27.740 0.167 0.000 1.833 104 C HN 0.468 nan 8.230 nan 0.000 0.473 105 I N 4.748 125.236 120.570 -0.137 0.000 2.428 105 I HA 0.430 4.599 4.170 -0.002 0.000 0.289 105 I C -0.721 175.205 176.117 -0.318 0.000 1.019 105 I CA 0.085 61.307 61.300 -0.129 0.000 1.351 105 I CB 0.846 38.777 38.000 -0.115 0.000 1.412 105 I HN 0.479 nan 8.210 nan 0.000 0.513 106 F N 5.217 125.176 119.950 0.015 0.000 2.460 106 F HA 0.440 4.966 4.527 -0.001 0.000 0.341 106 F C -0.290 175.521 175.800 0.017 0.000 1.130 106 F CA -0.803 57.215 58.000 0.030 0.000 0.962 106 F CB 1.590 40.606 39.000 0.026 0.000 1.171 106 F HN -0.028 nan 8.300 nan 0.000 0.436 107 V N 3.315 123.314 119.914 0.142 0.000 2.370 107 V HA 0.405 4.524 4.120 -0.002 0.000 0.283 107 V C -0.109 176.013 176.094 0.045 0.000 1.023 107 V CA -0.886 61.459 62.300 0.073 0.000 0.857 107 V CB 1.190 33.040 31.823 0.046 0.000 0.985 107 V HN 0.713 nan 8.190 nan 0.000 0.443 108 E N 2.136 122.340 120.200 0.007 0.000 2.284 108 E HA 0.305 4.653 4.350 -0.002 0.000 0.255 108 E C 0.836 177.336 176.600 -0.167 0.000 1.052 108 E CA -0.608 55.767 56.400 -0.041 0.000 0.904 108 E CB 1.573 31.268 29.700 -0.009 0.000 1.217 108 E HN 0.756 nan 8.360 nan 0.000 0.438 109 E N 0.148 120.198 120.200 -0.250 0.000 2.085 109 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 109 E C 0.680 176.894 176.600 -0.644 0.000 0.994 109 E CA 1.315 57.378 56.400 -0.563 0.000 0.801 109 E CB 0.161 29.513 29.700 -0.579 0.000 0.743 109 E HN 0.441 nan 8.360 nan 0.000 0.453 110 H N -0.892 118.111 119.070 -0.112 0.000 2.662 110 H HA 0.374 4.929 4.556 -0.003 0.000 0.268 110 H C -0.410 174.883 175.328 -0.058 0.000 1.152 110 H CA -0.254 55.741 56.048 -0.088 0.000 1.072 110 H CB 0.393 30.119 29.762 -0.060 0.000 1.660 110 H HN 0.025 nan 8.280 nan 0.000 0.584 111 N N 0.799 119.515 118.700 0.027 0.000 2.396 111 N HA 0.355 5.094 4.740 -0.002 0.000 0.275 111 N C -1.220 174.300 175.510 0.017 0.000 1.218 111 N CA -0.444 52.621 53.050 0.026 0.000 0.812 111 N CB 3.404 41.909 38.487 0.029 0.000 1.592 111 N HN 0.081 nan 8.380 nan 0.000 0.480 112 I N 0.463 121.051 120.570 0.030 0.000 2.619 112 I HA 0.473 4.641 4.170 -0.002 0.000 0.292 112 I C -1.103 175.044 176.117 0.051 0.000 1.100 112 I CA -0.180 61.149 61.300 0.049 0.000 1.043 112 I CB 1.581 39.615 38.000 0.057 0.000 1.239 112 I HN 0.415 nan 8.210 nan 0.000 0.420 113 S N 5.179 120.923 115.700 0.072 0.000 2.588 113 S HA 0.662 5.131 4.470 -0.002 0.000 0.275 113 S C -1.412 173.229 174.600 0.069 0.000 1.130 113 S CA -0.570 57.664 58.200 0.057 0.000 0.855 113 S CB 2.377 65.606 63.200 0.048 0.000 1.116 113 S HN 0.486 nan 8.310 nan 0.000 0.472 114 V N 0.997 120.918 119.914 0.012 0.000 2.735 114 V HA 0.636 4.754 4.120 -0.002 0.000 0.310 114 V C -1.242 174.785 176.094 -0.112 0.000 1.061 114 V CA -0.447 61.832 62.300 -0.035 0.000 0.913 114 V CB 1.245 33.011 31.823 -0.096 0.000 1.005 114 V HN 1.099 nan 8.190 nan 0.000 0.428 115 C N 5.758 124.934 119.300 -0.207 0.000 2.322 115 C HA 0.557 5.016 4.460 -0.002 0.000 0.324 115 C C 0.063 174.791 174.990 -0.437 0.000 1.284 115 C CA -0.746 57.950 59.018 -0.536 0.000 1.606 115 C CB 0.864 27.807 27.740 -1.328 0.000 2.251 115 C HN 0.949 nan 8.230 nan 0.000 0.502 116 Q N 0.688 120.318 119.800 -0.284 0.000 2.439 116 Q HA -0.164 4.175 4.340 -0.002 0.000 0.325 116 Q C -2.116 173.819 176.000 -0.108 0.000 1.372 116 Q CA 0.626 56.364 55.803 -0.107 0.000 0.909 116 Q CB -1.496 27.278 28.738 0.059 0.000 1.167 116 Q HN 0.680 nan 8.270 nan 0.000 0.418 117 P HA 0.024 nan 4.420 nan 0.000 0.268 117 P C 0.208 177.419 177.300 -0.149 0.000 1.205 117 P CA 0.255 63.238 63.100 -0.196 0.000 0.771 117 P CB 0.633 32.244 31.700 -0.149 0.000 0.858 118 N N 0.689 119.267 118.700 -0.203 0.000 3.002 118 N HA 0.093 4.831 4.740 -0.002 0.000 0.331 118 N C 0.923 176.355 175.510 -0.130 0.000 1.384 118 N CA -0.665 52.309 53.050 -0.127 0.000 0.780 118 N CB -0.007 38.417 38.487 -0.104 0.000 1.492 118 N HN 0.343 nan 8.380 nan 0.000 0.608 119 E N 0.130 120.287 120.200 -0.071 0.000 2.085 119 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 119 E C 1.570 178.135 176.600 -0.057 0.000 0.994 119 E CA 1.828 58.204 56.400 -0.040 0.000 0.801 119 E CB -0.205 29.489 29.700 -0.010 0.000 0.743 119 E HN 0.759 nan 8.360 nan 0.000 0.453 120 M N -0.281 119.276 119.600 -0.071 0.000 2.159 120 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 120 M C 2.082 178.304 176.300 -0.131 0.000 1.063 120 M CA 1.602 56.881 55.300 -0.035 0.000 1.110 120 M CB -0.395 32.231 32.600 0.044 0.000 1.374 120 M HN -0.078 nan 8.290 nan 0.000 0.411 121 V N 2.357 122.006 119.914 -0.442 0.000 2.252 121 V HA -0.334 3.784 4.120 -0.002 0.000 0.249 121 V C 2.760 178.547 176.094 -0.510 0.000 1.056 121 V CA 2.714 64.632 62.300 -0.637 0.000 1.022 121 V CB -1.366 29.965 31.823 -0.819 0.000 0.641 121 V HN 0.737 nan 8.190 nan 0.000 0.445 122 K N 1.226 121.425 120.400 -0.334 0.000 2.026 122 K HA -0.276 4.043 4.320 -0.002 0.000 0.208 122 K C 2.263 178.859 176.600 -0.006 0.000 1.048 122 K CA 2.331 58.537 56.287 -0.135 0.000 0.929 122 K CB -0.441 32.111 32.500 0.086 0.000 0.713 122 K HN 0.420 nan 8.250 nan 0.000 0.439 123 K N 0.675 121.088 120.400 0.022 0.000 2.057 123 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 123 K C 2.011 178.694 176.600 0.138 0.000 1.049 123 K CA 1.684 58.022 56.287 0.086 0.000 0.931 123 K CB -0.073 32.464 32.500 0.062 0.000 0.714 123 K HN 0.326 nan 8.250 nan 0.000 0.440 124 I N -0.488 120.170 120.570 0.147 0.000 2.385 124 I HA -0.118 4.051 4.170 -0.002 0.000 0.244 124 I C 1.907 178.153 176.117 0.214 0.000 1.089 124 I CA 0.531 61.965 61.300 0.224 0.000 1.410 124 I CB -0.199 37.988 38.000 0.311 0.000 1.117 124 I HN 0.018 nan 8.210 nan 0.000 0.429 125 F N 0.252 120.159 119.950 -0.072 0.000 2.163 125 F HA -0.151 4.374 4.527 -0.002 0.000 0.297 125 F C 2.240 178.125 175.800 0.142 0.000 1.094 125 F CA 1.395 59.367 58.000 -0.047 0.000 1.290 125 F CB -0.456 38.393 39.000 -0.251 0.000 1.017 125 F HN -0.001 nan 8.300 nan 0.000 0.483 126 Y N -0.550 119.900 120.300 0.250 0.000 2.266 126 Y HA 0.011 4.560 4.550 -0.003 0.000 0.294 126 Y C 2.172 178.197 175.900 0.209 0.000 1.127 126 Y CA 0.279 58.484 58.100 0.175 0.000 1.140 126 Y CB -1.181 37.348 38.460 0.116 0.000 1.071 126 Y HN -0.048 nan 8.280 nan 0.000 0.525 127 D N -0.804 119.806 120.400 0.350 0.000 2.183 127 D HA -0.091 4.548 4.640 -0.002 0.000 0.205 127 D C 1.936 178.416 176.300 0.299 0.000 0.962 127 D CA 0.789 54.980 54.000 0.318 0.000 0.849 127 D CB -0.481 40.462 40.800 0.239 0.000 0.978 127 D HN 0.176 nan 8.370 nan 0.000 0.488 128 F N 0.908 120.894 119.950 0.060 0.000 2.179 128 F HA 0.125 4.651 4.527 -0.003 0.000 0.292 128 F C 1.739 177.382 175.800 -0.262 0.000 1.089 128 F CA 0.965 58.931 58.000 -0.056 0.000 1.295 128 F CB -0.101 38.928 39.000 0.048 0.000 1.041 128 F HN -0.174 nan 8.300 nan 0.000 0.487 129 L N -1.041 120.099 121.223 -0.139 0.000 2.607 129 L HA 0.107 4.445 4.340 -0.002 0.000 0.228 129 L C 0.174 177.035 176.870 -0.015 0.000 1.123 129 L CA 0.118 54.820 54.840 -0.229 0.000 0.890 129 L CB -0.678 41.304 42.059 -0.129 0.000 1.103 129 L HN 0.161 nan 8.230 nan 0.000 0.468 130 H N -1.413 117.629 119.070 -0.046 0.000 2.921 130 H HA -0.131 4.424 4.556 -0.002 0.000 0.281 130 H C 0.155 175.511 175.328 0.047 0.000 1.165 130 H CA 0.108 56.152 56.048 -0.007 0.000 1.151 130 H CB -2.169 27.540 29.762 -0.087 0.000 1.311 130 H HN 0.021 nan 8.280 nan 0.000 0.361 131 V N 1.242 121.302 119.914 0.244 0.000 2.637 131 V HA 0.014 4.133 4.120 -0.002 0.000 0.296 131 V C 1.173 177.389 176.094 0.203 0.000 1.046 131 V CA -0.401 62.044 62.300 0.242 0.000 1.066 131 V CB 0.843 32.862 31.823 0.326 0.000 0.968 131 V HN 0.359 nan 8.190 nan 0.000 0.483 132 N N 2.522 121.271 118.700 0.082 0.000 2.441 132 N HA 0.101 4.839 4.740 -0.002 0.000 0.251 132 N C -0.203 175.211 175.510 -0.160 0.000 1.242 132 N CA -0.219 52.799 53.050 -0.054 0.000 0.898 132 N CB 0.723 39.188 38.487 -0.037 0.000 1.100 132 N HN 0.422 nan 8.380 nan 0.000 0.443 133 V N 2.840 122.488 119.914 -0.443 0.000 2.617 133 V HA -0.033 4.086 4.120 -0.002 0.000 0.304 133 V C 0.979 176.959 176.094 -0.190 0.000 1.040 133 V CA 0.206 62.093 62.300 -0.689 0.000 1.149 133 V CB -0.183 31.292 31.823 -0.580 0.000 0.914 133 V HN 0.414 nan 8.190 nan 0.000 0.487 134 I N 7.342 127.920 120.570 0.013 0.000 2.395 134 I HA 0.295 4.463 4.170 -0.002 0.000 0.289 134 I C -1.991 174.138 176.117 0.019 0.000 1.023 134 I CA -1.822 59.520 61.300 0.069 0.000 1.350 134 I CB 1.366 39.446 38.000 0.134 0.000 1.409 134 I HN 0.472 nan 8.210 nan 0.000 0.507 135 P HA 0.076 nan 4.420 nan 0.000 0.268 135 P C -0.571 176.717 177.300 -0.019 0.000 1.205 135 P CA -0.144 62.946 63.100 -0.017 0.000 0.771 135 P CB 0.358 32.047 31.700 -0.017 0.000 0.858 136 T N 2.112 116.646 114.554 -0.033 0.000 2.869 136 T HA 0.390 4.739 4.350 -0.002 0.000 0.295 136 T C 0.142 174.805 174.700 -0.063 0.000 0.987 136 T CA -0.078 61.989 62.100 -0.054 0.000 1.109 136 T CB 0.355 69.189 68.868 -0.056 0.000 0.932 136 T HN 0.067 nan 8.240 nan 0.000 0.518 137 V N 2.186 122.045 119.914 -0.092 0.000 3.130 137 V HA 0.544 4.663 4.120 -0.002 0.000 0.310 137 V C 0.179 176.183 176.094 -0.150 0.000 1.158 137 V CA -1.154 61.087 62.300 -0.099 0.000 1.029 137 V CB 2.538 34.309 31.823 -0.087 0.000 1.057 137 V HN 1.054 nan 8.190 nan 0.000 0.436 138 S N 0.955 116.586 115.700 -0.115 0.000 2.584 138 S HA 0.295 4.763 4.470 -0.002 0.000 0.270 138 S C 0.801 175.319 174.600 -0.136 0.000 1.346 138 S CA 0.037 58.177 58.200 -0.100 0.000 1.018 138 S CB 0.157 63.341 63.200 -0.027 0.000 0.899 138 S HN 0.468 nan 8.310 nan 0.000 0.542 139 F N 0.610 120.522 119.950 -0.064 0.000 2.161 139 F HA -0.087 4.439 4.527 -0.003 0.000 0.300 139 F C 2.701 178.412 175.800 -0.149 0.000 1.089 139 F CA 1.892 59.829 58.000 -0.106 0.000 1.282 139 F CB -0.245 38.745 39.000 -0.016 0.000 1.010 139 F HN 0.844 nan 8.300 nan 0.000 0.485 140 E N 0.646 120.898 120.200 0.088 0.000 2.038 140 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 140 E C 2.022 178.596 176.600 -0.044 0.000 1.000 140 E CA 1.756 58.167 56.400 0.018 0.000 0.803 140 E CB -0.136 29.575 29.700 0.018 0.000 0.750 140 E HN 0.501 nan 8.360 nan 0.000 0.448 141 E N -0.005 120.155 120.200 -0.065 0.000 2.077 141 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 141 E C 2.070 178.578 176.600 -0.154 0.000 0.989 141 E CA 0.854 57.202 56.400 -0.088 0.000 0.800 141 E CB -0.159 29.493 29.700 -0.079 0.000 0.746 141 E HN 0.361 nan 8.360 nan 0.000 0.452 142 A N 1.536 124.196 122.820 -0.266 0.000 1.933 142 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 142 A C 2.295 179.594 177.584 -0.474 0.000 1.175 142 A CA 1.869 53.607 52.037 -0.498 0.000 0.628 142 A CB -0.640 17.751 19.000 -1.014 0.000 0.814 142 A HN 0.328 nan 8.150 nan 0.000 0.444 143 S N -0.154 115.354 115.700 -0.320 0.000 2.507 143 S HA -0.086 4.382 4.470 -0.002 0.000 0.235 143 S C 1.197 175.756 174.600 -0.068 0.000 0.988 143 S CA 1.205 59.314 58.200 -0.151 0.000 0.944 143 S CB -0.441 62.729 63.200 -0.049 0.000 0.762 143 S HN 0.562 nan 8.310 nan 0.000 0.526 144 N N 0.969 119.624 118.700 -0.076 0.000 2.236 144 N HA 0.222 4.960 4.740 -0.002 0.000 0.196 144 N C -0.237 175.259 175.510 -0.024 0.000 1.114 144 N CA 0.115 53.145 53.050 -0.034 0.000 0.859 144 N CB 0.278 38.747 38.487 -0.030 0.000 0.982 144 N HN 0.548 nan 8.380 nan 0.000 0.493 145 K N 1.262 121.641 120.400 -0.036 0.000 2.168 145 K HA 0.119 4.438 4.320 -0.002 0.000 0.258 145 K C 0.004 176.619 176.600 0.024 0.000 1.010 145 K CA -0.223 56.058 56.287 -0.009 0.000 0.929 145 K CB 0.750 33.241 32.500 -0.014 0.000 0.998 145 K HN -0.056 nan 8.250 nan 0.000 0.479 146 E N 2.163 122.380 120.200 0.028 0.000 2.052 146 E HA 0.124 4.473 4.350 -0.002 0.000 0.283 146 E C -0.676 175.953 176.600 0.048 0.000 1.071 146 E CA -0.265 56.157 56.400 0.037 0.000 0.851 146 E CB 0.759 30.475 29.700 0.027 0.000 1.066 146 E HN 0.154 nan 8.360 nan 0.000 0.396 147 V N 4.960 124.921 119.914 0.079 0.000 2.394 147 V HA 0.236 4.355 4.120 -0.002 0.000 0.282 147 V C 1.522 177.666 176.094 0.083 0.000 1.031 147 V CA -0.366 62.000 62.300 0.111 0.000 0.881 147 V CB 1.300 33.248 31.823 0.209 0.000 0.982 147 V HN 0.627 nan 8.190 nan 0.000 0.451 148 I N 2.491 123.096 120.570 0.060 0.000 2.494 148 I HA 0.118 4.287 4.170 -0.002 0.000 0.250 148 I C 0.930 177.091 176.117 0.074 0.000 1.112 148 I CA 0.828 62.160 61.300 0.054 0.000 1.438 148 I CB 0.297 38.309 38.000 0.021 0.000 1.111 148 I HN 0.635 nan 8.210 nan 0.000 0.431 149 Q N 0.993 120.837 119.800 0.074 0.000 2.340 149 Q HA 0.554 4.892 4.340 -0.002 0.000 0.276 149 Q C -1.496 174.525 176.000 0.035 0.000 1.048 149 Q CA -0.524 55.323 55.803 0.074 0.000 0.832 149 Q CB 2.423 31.220 28.738 0.098 0.000 1.373 149 Q HN 0.081 nan 8.270 nan 0.000 0.409 150 M N 1.777 121.369 119.600 -0.014 0.000 2.456 150 M HA 0.479 4.957 4.480 -0.002 0.000 0.324 150 M C -0.964 175.271 176.300 -0.110 0.000 1.124 150 M CA -0.629 54.566 55.300 -0.175 0.000 0.959 150 M CB 2.463 34.908 32.600 -0.258 0.000 1.692 150 M HN 0.501 nan 8.290 nan 0.000 0.444 151 T N 3.179 117.634 114.554 -0.165 0.000 3.150 151 T HA 0.375 4.724 4.350 -0.002 0.000 0.383 151 T C -2.656 171.989 174.700 -0.093 0.000 1.313 151 T CA -1.170 60.883 62.100 -0.079 0.000 1.235 151 T CB 0.356 69.189 68.868 -0.059 0.000 1.088 151 T HN 0.365 nan 8.240 nan 0.000 0.556 152 P HA 0.324 nan 4.420 nan 0.000 0.279 152 P C -0.713 176.626 177.300 0.065 0.000 1.239 152 P CA -0.611 62.543 63.100 0.091 0.000 0.789 152 P CB 0.711 32.475 31.700 0.105 0.000 0.933 153 F N 3.857 123.859 119.950 0.086 0.000 2.541 153 F HA 0.285 4.810 4.527 -0.003 0.000 0.351 153 F C 0.940 176.810 175.800 0.117 0.000 1.209 153 F CA -0.259 57.814 58.000 0.121 0.000 1.277 153 F CB -0.508 38.529 39.000 0.062 0.000 1.632 153 F HN 0.136 nan 8.300 nan 0.000 0.619 154 I N -1.343 119.325 120.570 0.162 0.000 2.646 154 I HA 0.653 4.821 4.170 -0.002 0.000 0.299 154 I C 0.297 176.459 176.117 0.075 0.000 1.036 154 I CA -0.996 60.394 61.300 0.150 0.000 1.074 154 I CB 1.854 39.962 38.000 0.179 0.000 1.258 154 I HN 0.186 nan 8.210 nan 0.000 0.430 155 T N 0.060 114.658 114.554 0.074 0.000 2.766 155 T HA 0.223 4.572 4.350 -0.002 0.000 0.295 155 T C 0.774 175.480 174.700 0.010 0.000 1.024 155 T CA -0.145 61.971 62.100 0.027 0.000 1.018 155 T CB 1.072 69.957 68.868 0.029 0.000 1.002 155 T HN 0.787 nan 8.240 nan 0.000 0.532 156 E N 0.070 120.260 120.200 -0.018 0.000 2.110 156 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 156 E C 2.125 178.720 176.600 -0.008 0.000 0.988 156 E CA 1.375 57.760 56.400 -0.025 0.000 0.804 156 E CB -0.083 29.593 29.700 -0.039 0.000 0.745 156 E HN 0.921 nan 8.360 nan 0.000 0.458 157 E N 1.380 121.584 120.200 0.007 0.000 2.077 157 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 157 E C 1.726 178.355 176.600 0.048 0.000 0.989 157 E CA 1.305 57.718 56.400 0.021 0.000 0.800 157 E CB 0.069 29.784 29.700 0.025 0.000 0.746 157 E HN 0.248 nan 8.360 nan 0.000 0.452 158 E N 0.405 120.655 120.200 0.084 0.000 2.106 158 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 158 E C 2.036 178.666 176.600 0.050 0.000 0.984 158 E CA 1.058 57.564 56.400 0.177 0.000 0.806 158 E CB -0.061 29.801 29.700 0.270 0.000 0.750 158 E HN 0.378 nan 8.360 nan 0.000 0.458 159 E N 1.053 121.251 120.200 -0.004 0.000 2.085 159 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 159 E C 1.641 178.177 176.600 -0.107 0.000 0.994 159 E CA 1.109 57.462 56.400 -0.078 0.000 0.801 159 E CB 0.218 29.889 29.700 -0.049 0.000 0.743 159 E HN -0.027 nan 8.360 nan 0.000 0.453 160 K N 0.630 120.993 120.400 -0.062 0.000 2.097 160 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 160 K C 1.993 178.550 176.600 -0.072 0.000 1.049 160 K CA 1.194 57.448 56.287 -0.056 0.000 0.933 160 K CB -0.329 32.155 32.500 -0.027 0.000 0.717 160 K HN 0.343 nan 8.250 nan 0.000 0.442 161 E N 0.569 120.733 120.200 -0.060 0.000 2.107 161 E HA -0.101 4.247 4.350 -0.002 0.000 0.191 161 E C 1.622 178.063 176.600 -0.265 0.000 0.982 161 E CA 0.573 56.946 56.400 -0.045 0.000 0.809 161 E CB 0.266 30.050 29.700 0.141 0.000 0.756 161 E HN -0.000 nan 8.360 nan 0.000 0.459 162 V N 0.784 120.341 119.914 -0.594 0.000 3.608 162 V HA -0.047 4.072 4.120 -0.002 0.000 0.269 162 V C 1.864 177.740 176.094 -0.363 0.000 1.245 162 V CA 0.269 62.077 62.300 -0.820 0.000 1.138 162 V CB 0.004 30.947 31.823 -1.467 0.000 0.841 162 V HN 0.256 nan 8.190 nan 0.000 0.451 163 L N 1.949 123.035 121.223 -0.230 0.000 2.013 163 L HA -0.062 4.277 4.340 -0.002 0.000 0.212 163 L C -0.337 176.476 176.870 -0.095 0.000 1.073 163 L CA 2.713 57.474 54.840 -0.132 0.000 0.753 163 L CB -1.447 40.556 42.059 -0.093 0.000 0.890 163 L HN 0.299 nan 8.230 nan 0.000 0.432 164 P HA -0.057 nan 4.420 nan 0.000 0.230 164 P C 1.262 178.536 177.300 -0.044 0.000 1.158 164 P CA 1.369 64.440 63.100 -0.049 0.000 0.769 164 P CB -0.139 31.541 31.700 -0.034 0.000 0.807 165 S N -0.792 114.866 115.700 -0.070 0.000 2.556 165 S HA 0.096 4.565 4.470 -0.002 0.000 0.216 165 S C 0.878 175.461 174.600 -0.029 0.000 0.970 165 S CA -0.382 57.795 58.200 -0.037 0.000 0.912 165 S CB -1.014 62.169 63.200 -0.028 0.000 0.790 165 S HN 0.242 nan 8.310 nan 0.000 0.504 166 I N -1.744 118.800 120.570 -0.044 0.000 2.997 166 I HA 0.474 4.643 4.170 -0.002 0.000 0.329 166 I C -2.210 173.897 176.117 -0.016 0.000 1.367 166 I CA -2.328 58.959 61.300 -0.021 0.000 0.902 166 I CB 1.075 39.058 38.000 -0.028 0.000 2.104 166 I HN -0.142 nan 8.210 nan 0.000 0.581 167 P HA -0.134 nan 4.420 nan 0.000 0.222 167 P C 1.264 178.563 177.300 -0.002 0.000 1.147 167 P CA 1.649 64.743 63.100 -0.009 0.000 0.790 167 P CB 0.139 31.837 31.700 -0.005 0.000 0.780 168 T N -4.983 109.574 114.554 0.006 0.000 3.001 168 T HA 0.148 4.496 4.350 -0.002 0.000 0.251 168 T C 0.860 175.569 174.700 0.016 0.000 1.040 168 T CA -0.207 61.899 62.100 0.011 0.000 0.985 168 T CB -0.955 67.924 68.868 0.017 0.000 1.011 168 T HN -0.064 nan 8.240 nan 0.000 0.509 169 C N 3.121 122.430 119.300 0.015 0.000 2.595 169 C HA 0.511 4.970 4.460 -0.002 0.000 0.384 169 C C 0.719 175.719 174.990 0.017 0.000 1.289 169 C CA -0.866 58.166 59.018 0.023 0.000 2.372 169 C CB 0.461 28.215 27.740 0.024 0.000 2.593 169 C HN 0.482 nan 8.230 nan 0.000 0.639 170 E N 1.403 121.619 120.200 0.026 0.000 2.313 170 E HA 0.563 4.912 4.350 -0.002 0.000 0.272 170 E C -0.728 175.889 176.600 0.029 0.000 1.038 170 E CA 0.023 56.438 56.400 0.024 0.000 0.863 170 E CB 1.028 30.747 29.700 0.032 0.000 1.060 170 E HN 0.474 nan 8.360 nan 0.000 0.402 171 I N 0.649 121.232 120.570 0.021 0.000 2.534 171 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 171 I C 0.223 176.356 176.117 0.028 0.000 1.077 171 I CA -0.648 60.665 61.300 0.021 0.000 1.051 171 I CB 2.305 40.303 38.000 -0.004 0.000 1.234 171 I HN 0.476 nan 8.210 nan 0.000 0.425 172 G N 4.877 113.707 108.800 0.050 0.000 2.682 172 G HA2 0.749 4.707 3.960 -0.002 0.000 0.290 172 G HA3 0.749 4.707 3.960 -0.002 0.000 0.290 172 G C -1.570 173.363 174.900 0.056 0.000 1.425 172 G CA -0.837 44.295 45.100 0.054 0.000 0.807 172 G HN 0.469 nan 8.290 nan 0.000 0.482 173 R N -0.001 120.521 120.500 0.037 0.000 2.628 173 R HA 0.367 4.705 4.340 -0.002 0.000 0.288 173 R C -0.049 176.314 176.300 0.105 0.000 0.980 173 R CA -0.987 55.084 56.100 -0.050 0.000 0.891 173 R CB 2.071 32.265 30.300 -0.176 0.000 1.188 173 R HN 0.786 nan 8.270 nan 0.000 0.450 174 W N 1.488 122.772 121.300 -0.026 0.000 3.008 174 W HA 0.261 4.919 4.660 -0.003 0.000 0.355 174 W C -0.850 175.741 176.519 0.119 0.000 1.095 174 W CA -0.245 57.150 57.345 0.084 0.000 1.738 174 W CB 0.231 29.803 29.460 0.187 0.000 1.091 174 W HN 0.394 nan 8.180 nan 0.000 0.574 175 Y N 2.048 122.011 120.300 -0.562 0.000 2.519 175 Y HA 0.363 4.912 4.550 -0.002 0.000 0.336 175 Y C -1.996 173.478 175.900 -0.710 0.000 1.089 175 Y CA -2.202 55.502 58.100 -0.660 0.000 1.025 175 Y CB 2.006 39.901 38.460 -0.942 0.000 1.318 175 Y HN -0.375 nan 8.280 nan 0.000 0.452 176 P HA -0.039 nan 4.420 nan 0.000 0.221 176 P C 0.810 177.849 177.300 -0.435 0.000 1.150 176 P CA 1.977 64.731 63.100 -0.578 0.000 0.800 176 P CB 0.239 31.627 31.700 -0.521 0.000 0.787 177 A N -1.458 121.153 122.820 -0.348 0.000 2.167 177 A HA 0.163 4.481 4.320 -0.002 0.000 0.214 177 A C 0.692 178.250 177.584 -0.043 0.000 1.151 177 A CA 0.613 52.631 52.037 -0.031 0.000 0.735 177 A CB -0.974 18.221 19.000 0.325 0.000 0.802 177 A HN 0.330 nan 8.150 nan 0.000 0.467 178 F N -4.626 115.159 119.950 -0.276 0.000 2.685 178 F HA 0.817 5.342 4.527 -0.002 0.000 0.315 178 F C -0.470 175.138 175.800 -0.320 0.000 1.126 178 F CA -1.328 56.389 58.000 -0.471 0.000 0.950 178 F CB 0.919 39.273 39.000 -1.075 0.000 1.360 178 F HN 0.054 nan 8.300 nan 0.000 0.469 179 A N 0.387 123.174 122.820 -0.054 0.000 2.469 179 A HA 0.723 5.042 4.320 -0.002 0.000 0.299 179 A C -1.846 175.795 177.584 0.096 0.000 1.098 179 A CA -0.738 51.279 52.037 -0.034 0.000 0.737 179 A CB 1.314 20.290 19.000 -0.039 0.000 1.312 179 A HN 0.715 nan 8.150 nan 0.000 0.414 180 D N 0.765 121.247 120.400 0.136 0.000 2.217 180 D HA 0.508 5.146 4.640 -0.002 0.000 0.243 180 D C -0.886 175.477 176.300 0.104 0.000 1.054 180 D CA 0.024 54.126 54.000 0.170 0.000 0.838 180 D CB 1.908 42.880 40.800 0.287 0.000 1.162 180 D HN 0.163 nan 8.370 nan 0.000 0.472 181 V N 2.149 122.107 119.914 0.073 0.000 2.448 181 V HA 0.578 4.696 4.120 -0.002 0.000 0.295 181 V C 0.396 176.530 176.094 0.066 0.000 1.025 181 V CA -0.498 61.833 62.300 0.052 0.000 0.859 181 V CB 1.626 33.463 31.823 0.023 0.000 0.988 181 V HN 0.759 nan 8.190 nan 0.000 0.431 182 T N 1.580 116.176 114.554 0.071 0.000 2.865 182 T HA 0.874 5.222 4.350 -0.002 0.000 0.294 182 T C -0.010 174.733 174.700 0.071 0.000 1.119 182 T CA -0.351 61.797 62.100 0.081 0.000 1.007 182 T CB 1.918 70.847 68.868 0.102 0.000 1.225 182 T HN 0.955 nan 8.240 nan 0.000 0.515 183 A N 0.898 123.765 122.820 0.079 0.000 2.366 183 A HA 0.565 4.883 4.320 -0.002 0.000 0.250 183 A C 0.459 178.083 177.584 0.067 0.000 1.099 183 A CA -0.433 51.646 52.037 0.071 0.000 0.794 183 A CB -0.290 18.756 19.000 0.077 0.000 1.056 183 A HN 0.981 nan 8.150 nan 0.000 0.499 184 K N 0.069 120.502 120.400 0.054 0.000 2.473 184 K HA 0.271 4.589 4.320 -0.002 0.000 0.277 184 K C 1.183 177.808 176.600 0.041 0.000 1.052 184 K CA 1.739 58.049 56.287 0.039 0.000 1.114 184 K CB -0.696 31.824 32.500 0.033 0.000 0.869 184 K HN 1.848 nan 8.250 nan 0.000 0.481 185 G N 3.498 112.309 108.800 0.019 0.000 2.205 185 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.261 185 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.261 185 G C -0.510 174.390 174.900 -0.001 0.000 0.980 185 G CA 0.270 45.367 45.100 -0.006 0.000 0.632 185 G HN 0.711 nan 8.290 nan 0.000 0.533 186 D N 2.093 122.523 120.400 0.049 0.000 2.453 186 D HA 0.463 5.102 4.640 -0.002 0.000 0.223 186 D C 1.004 177.337 176.300 0.056 0.000 1.183 186 D CA 1.148 55.198 54.000 0.084 0.000 0.933 186 D CB 0.609 41.505 40.800 0.160 0.000 1.038 186 D HN 0.615 nan 8.370 nan 0.000 0.513 187 T N -2.274 112.286 114.554 0.010 0.000 2.888 187 T HA 0.335 4.683 4.350 -0.002 0.000 0.288 187 T C 1.123 175.808 174.700 -0.025 0.000 1.063 187 T CA -0.850 61.251 62.100 0.001 0.000 1.010 187 T CB 2.030 70.880 68.868 -0.030 0.000 1.214 187 T HN -0.038 nan 8.240 nan 0.000 0.533 188 K N -0.039 120.349 120.400 -0.020 0.000 2.280 188 K HA -0.143 4.176 4.320 -0.002 0.000 0.202 188 K C 2.347 178.866 176.600 -0.135 0.000 1.047 188 K CA 1.264 57.522 56.287 -0.047 0.000 0.942 188 K CB -0.137 32.353 32.500 -0.016 0.000 0.739 188 K HN 0.707 nan 8.250 nan 0.000 0.457 189 Q N 1.762 121.459 119.800 -0.171 0.000 2.061 189 Q HA -0.266 4.072 4.340 -0.002 0.000 0.204 189 Q C 2.029 177.837 176.000 -0.320 0.000 0.984 189 Q CA 1.849 57.466 55.803 -0.310 0.000 0.846 189 Q CB -0.005 28.459 28.738 -0.458 0.000 0.902 189 Q HN -0.000 nan 8.270 nan 0.000 0.421 190 K N 0.147 120.399 120.400 -0.247 0.000 2.063 190 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 190 K C 1.907 178.377 176.600 -0.217 0.000 1.048 190 K CA 1.963 58.108 56.287 -0.238 0.000 0.928 190 K CB -1.031 31.349 32.500 -0.200 0.000 0.713 190 K HN 0.372 nan 8.250 nan 0.000 0.442 191 G N 0.908 109.619 108.800 -0.149 0.000 2.418 191 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.217 191 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.217 191 G C 1.646 176.427 174.900 -0.199 0.000 1.158 191 G CA 1.105 46.137 45.100 -0.112 0.000 0.771 191 G HN 0.348 nan 8.290 nan 0.000 0.545 192 I N 0.981 121.344 120.570 -0.346 0.000 2.163 192 I HA -0.179 3.990 4.170 -0.002 0.000 0.243 192 I C 2.358 178.326 176.117 -0.247 0.000 1.085 192 I CA 1.389 62.348 61.300 -0.570 0.000 1.347 192 I CB -0.242 37.334 38.000 -0.706 0.000 1.044 192 I HN 0.073 nan 8.210 nan 0.000 0.408 193 D N 0.571 120.885 120.400 -0.143 0.000 2.123 193 D HA -0.172 4.466 4.640 -0.002 0.000 0.196 193 D C 2.175 178.430 176.300 -0.074 0.000 0.992 193 D CA 1.109 55.068 54.000 -0.068 0.000 0.833 193 D CB -0.235 40.518 40.800 -0.077 0.000 0.954 193 D HN 0.313 nan 8.370 nan 0.000 0.455 194 E N 0.357 120.489 120.200 -0.114 0.000 2.072 194 E HA -0.097 4.251 4.350 -0.002 0.000 0.191 194 E C 2.371 178.974 176.600 0.005 0.000 0.985 194 E CA 0.262 56.621 56.400 -0.069 0.000 0.801 194 E CB -0.118 29.525 29.700 -0.096 0.000 0.750 194 E HN 0.302 nan 8.360 nan 0.000 0.452 195 I N 1.736 122.290 120.570 -0.028 0.000 2.179 195 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 195 I C 2.688 178.894 176.117 0.149 0.000 1.088 195 I CA 0.988 62.279 61.300 -0.014 0.000 1.357 195 I CB -1.006 36.826 38.000 -0.280 0.000 1.051 195 I HN 0.137 nan 8.210 nan 0.000 0.409 196 I N -0.971 119.661 120.570 0.103 0.000 2.439 196 I HA -0.208 3.961 4.170 -0.002 0.000 0.251 196 I C 2.745 178.955 176.117 0.154 0.000 1.139 196 I CA 1.134 62.532 61.300 0.163 0.000 1.438 196 I CB -0.598 37.471 38.000 0.115 0.000 1.085 196 I HN 0.116 nan 8.210 nan 0.000 0.427 197 R N 0.840 121.401 120.500 0.101 0.000 2.083 197 R HA -0.300 4.039 4.340 -0.002 0.000 0.237 197 R C 2.501 178.857 176.300 0.093 0.000 1.137 197 R CA 2.395 58.540 56.100 0.075 0.000 0.951 197 R CB -0.706 29.620 30.300 0.043 0.000 0.851 197 R HN 0.559 nan 8.270 nan 0.000 0.434 198 H N -0.948 118.135 119.070 0.023 0.000 2.353 198 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 198 H C 1.123 176.357 175.328 -0.157 0.000 1.090 198 H CA 2.273 58.276 56.048 -0.076 0.000 1.327 198 H CB -0.079 29.619 29.762 -0.108 0.000 1.383 198 H HN 0.232 nan 8.280 nan 0.000 0.508 199 F N -0.837 119.167 119.950 0.090 0.000 2.727 199 F HA 0.232 4.758 4.527 -0.003 0.000 0.302 199 F C 1.840 177.655 175.800 0.026 0.000 1.097 199 F CA 0.532 58.570 58.000 0.065 0.000 1.330 199 F CB 0.588 39.691 39.000 0.172 0.000 1.084 199 F HN 0.363 nan 8.300 nan 0.000 0.578 200 G N 1.560 110.443 108.800 0.138 0.000 2.160 200 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.251 200 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.251 200 G C 0.207 175.169 174.900 0.103 0.000 1.008 200 G CA -0.029 45.122 45.100 0.085 0.000 0.724 200 G HN 0.328 nan 8.290 nan 0.000 0.514 201 I N 0.364 121.019 120.570 0.143 0.000 2.440 201 I HA 0.327 4.496 4.170 -0.002 0.000 0.294 201 I C 0.571 176.728 176.117 0.067 0.000 0.995 201 I CA -0.828 60.537 61.300 0.108 0.000 1.306 201 I CB 1.048 39.133 38.000 0.141 0.000 1.407 201 I HN -0.154 nan 8.210 nan 0.000 0.501 202 K N 4.340 124.760 120.400 0.034 0.000 2.118 202 K HA 0.181 4.500 4.320 -0.002 0.000 0.264 202 K C 0.647 177.237 176.600 -0.016 0.000 1.000 202 K CA -0.632 55.658 56.287 0.004 0.000 0.929 202 K CB 1.301 33.796 32.500 -0.008 0.000 1.021 202 K HN 0.402 nan 8.250 nan 0.000 0.463 203 L N 2.705 123.893 121.223 -0.057 0.000 2.081 203 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 203 L C 1.939 178.738 176.870 -0.118 0.000 1.080 203 L CA 1.888 56.653 54.840 -0.126 0.000 0.754 203 L CB -0.395 41.534 42.059 -0.216 0.000 0.893 203 L HN 0.728 nan 8.230 nan 0.000 0.433 204 E N -0.497 119.650 120.200 -0.087 0.000 2.515 204 E HA -0.209 4.139 4.350 -0.002 0.000 0.201 204 E C 0.777 177.337 176.600 -0.067 0.000 1.071 204 E CA 0.951 57.303 56.400 -0.081 0.000 0.880 204 E CB -0.347 29.317 29.700 -0.061 0.000 0.828 204 E HN 0.690 nan 8.360 nan 0.000 0.540 205 E N 1.228 121.400 120.200 -0.046 0.000 2.499 205 E HA 0.068 4.417 4.350 -0.002 0.000 0.199 205 E C -0.144 176.447 176.600 -0.014 0.000 1.016 205 E CA 0.010 56.391 56.400 -0.030 0.000 0.933 205 E CB 0.773 30.469 29.700 -0.007 0.000 1.050 205 E HN 0.288 nan 8.360 nan 0.000 0.462 206 T N -1.433 113.110 114.554 -0.019 0.000 2.918 206 T HA 0.655 5.003 4.350 -0.002 0.000 0.286 206 T C -0.305 174.367 174.700 -0.047 0.000 1.026 206 T CA -0.859 61.274 62.100 0.055 0.000 1.031 206 T CB 2.083 71.018 68.868 0.112 0.000 1.046 206 T HN -0.002 nan 8.240 nan 0.000 0.479 207 M N 2.776 122.369 119.600 -0.011 0.000 2.326 207 M HA 0.520 4.998 4.480 -0.002 0.000 0.292 207 M C -1.130 175.098 176.300 -0.120 0.000 1.081 207 M CA -0.470 54.709 55.300 -0.201 0.000 0.919 207 M CB 2.085 34.490 32.600 -0.324 0.000 1.634 207 M HN 1.028 nan 8.290 nan 0.000 0.451 208 S N 2.936 118.472 115.700 -0.273 0.000 2.600 208 S HA 0.877 5.346 4.470 -0.002 0.000 0.300 208 S C -1.231 173.130 174.600 -0.399 0.000 1.087 208 S CA -0.605 57.516 58.200 -0.132 0.000 0.965 208 S CB 1.569 64.752 63.200 -0.029 0.000 1.089 208 S HN 0.545 nan 8.310 nan 0.000 0.496 209 F N 0.002 119.908 119.950 -0.072 0.000 2.557 209 F HA 0.807 5.332 4.527 -0.003 0.000 0.316 209 F C 0.619 176.469 175.800 0.084 0.000 1.141 209 F CA -0.227 57.785 58.000 0.020 0.000 0.922 209 F CB 2.407 41.439 39.000 0.054 0.000 1.194 209 F HN 1.130 nan 8.300 nan 0.000 0.443 210 G N 1.295 110.246 108.800 0.251 0.000 2.623 210 G HA2 0.438 4.397 3.960 -0.002 0.000 0.290 210 G HA3 0.438 4.397 3.960 -0.002 0.000 0.290 210 G C -1.169 173.838 174.900 0.178 0.000 1.437 210 G CA -0.693 44.526 45.100 0.198 0.000 0.798 210 G HN 0.536 nan 8.290 nan 0.000 0.488 211 D N -1.211 119.296 120.400 0.178 0.000 2.514 211 D HA 0.252 4.891 4.640 -0.002 0.000 0.225 211 D C 0.856 177.258 176.300 0.171 0.000 1.159 211 D CA 0.597 54.705 54.000 0.179 0.000 0.823 211 D CB 1.029 41.963 40.800 0.223 0.000 1.097 211 D HN 0.778 nan 8.370 nan 0.000 0.519 212 G N -0.625 108.279 108.800 0.173 0.000 2.630 212 G HA2 0.468 4.426 3.960 -0.002 0.000 0.296 212 G HA3 0.468 4.426 3.960 -0.002 0.000 0.296 212 G C 0.831 175.804 174.900 0.121 0.000 1.285 212 G CA -0.349 44.853 45.100 0.171 0.000 0.958 212 G HN 0.002 nan 8.290 nan 0.000 0.479 213 G N 0.363 109.218 108.800 0.092 0.000 2.432 213 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 213 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 213 G C 1.392 176.338 174.900 0.077 0.000 1.135 213 G CA 1.277 46.413 45.100 0.060 0.000 0.767 213 G HN 0.707 nan 8.290 nan 0.000 0.550 214 N N 0.760 119.534 118.700 0.123 0.000 2.521 214 N HA -0.019 4.719 4.740 -0.002 0.000 0.188 214 N C 0.562 176.133 175.510 0.102 0.000 1.146 214 N CA 0.876 54.003 53.050 0.129 0.000 0.893 214 N CB -0.070 38.542 38.487 0.208 0.000 0.975 214 N HN 0.179 nan 8.380 nan 0.000 0.451 215 D N 0.313 120.771 120.400 0.097 0.000 2.367 215 D HA 0.182 4.821 4.640 -0.002 0.000 0.207 215 D C 1.844 178.172 176.300 0.047 0.000 1.034 215 D CA -0.152 53.893 54.000 0.076 0.000 0.861 215 D CB 0.468 41.327 40.800 0.099 0.000 0.943 215 D HN 0.288 nan 8.370 nan 0.000 0.515 216 I N 1.633 122.228 120.570 0.041 0.000 2.208 216 I HA -0.293 3.875 4.170 -0.002 0.000 0.245 216 I C 2.529 178.652 176.117 0.010 0.000 1.097 216 I CA 1.251 62.565 61.300 0.024 0.000 1.363 216 I CB -0.165 37.847 38.000 0.021 0.000 1.051 216 I HN 0.001 nan 8.210 nan 0.000 0.413 217 S N 1.653 117.354 115.700 0.000 0.000 2.383 217 S HA -0.244 4.225 4.470 -0.002 0.000 0.227 217 S C 2.071 176.660 174.600 -0.018 0.000 1.026 217 S CA 1.398 59.584 58.200 -0.023 0.000 0.981 217 S CB -0.671 62.497 63.200 -0.054 0.000 0.818 217 S HN 0.612 nan 8.310 nan 0.000 0.472 218 M N 0.478 120.067 119.600 -0.019 0.000 2.349 218 M HA 0.258 4.736 4.480 -0.002 0.000 0.266 218 M C 1.959 178.251 176.300 -0.013 0.000 1.076 218 M CA 1.107 56.393 55.300 -0.023 0.000 1.126 218 M CB -0.676 31.888 32.600 -0.060 0.000 1.392 218 M HN 0.173 nan 8.290 nan 0.000 0.440 219 L N 0.458 121.678 121.223 -0.006 0.000 2.083 219 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 219 L C 2.849 179.708 176.870 -0.019 0.000 1.083 219 L CA 1.413 56.242 54.840 -0.019 0.000 0.752 219 L CB -0.561 41.498 42.059 0.001 0.000 0.899 219 L HN 0.371 nan 8.230 nan 0.000 0.433 220 R N -1.387 119.115 120.500 0.004 0.000 2.090 220 R HA -0.158 4.180 4.340 -0.002 0.000 0.228 220 R C 2.286 178.604 176.300 0.029 0.000 1.110 220 R CA 1.183 57.290 56.100 0.012 0.000 0.973 220 R CB -0.356 29.956 30.300 0.020 0.000 0.869 220 R HN 0.334 nan 8.270 nan 0.000 0.440 221 H N 0.725 119.745 119.070 -0.083 0.000 2.372 221 H HA 0.195 4.749 4.556 -0.002 0.000 0.301 221 H C 0.308 175.568 175.328 -0.114 0.000 1.065 221 H CA 0.747 56.735 56.048 -0.100 0.000 1.364 221 H CB -0.145 29.543 29.762 -0.123 0.000 1.406 221 H HN 0.197 nan 8.280 nan 0.000 0.521 222 A N 0.139 122.880 122.820 -0.131 0.000 2.448 222 A HA 0.394 4.713 4.320 -0.002 0.000 0.239 222 A C 1.854 179.326 177.584 -0.185 0.000 1.080 222 A CA 0.354 52.273 52.037 -0.196 0.000 0.779 222 A CB -0.382 18.535 19.000 -0.139 0.000 1.026 222 A HN 0.649 nan 8.150 nan 0.000 0.499 223 A N 1.197 123.908 122.820 -0.181 0.000 1.933 223 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 223 A C 0.786 178.268 177.584 -0.170 0.000 1.175 223 A CA 1.321 53.262 52.037 -0.160 0.000 0.628 223 A CB -0.379 18.536 19.000 -0.142 0.000 0.814 223 A HN 0.713 nan 8.150 nan 0.000 0.444 224 I N -0.707 119.722 120.570 -0.235 0.000 2.447 224 I HA 0.471 4.640 4.170 -0.002 0.000 0.287 224 I C 0.138 176.068 176.117 -0.311 0.000 1.023 224 I CA -0.532 60.581 61.300 -0.311 0.000 1.083 224 I CB 2.000 39.651 38.000 -0.582 0.000 1.245 224 I HN 0.136 nan 8.210 nan 0.000 0.434 225 G N 5.606 114.286 108.800 -0.201 0.000 2.368 225 G HA2 0.599 4.557 3.960 -0.002 0.000 0.320 225 G HA3 0.599 4.557 3.960 -0.002 0.000 0.320 225 G C -0.868 173.958 174.900 -0.124 0.000 1.158 225 G CA -0.358 44.638 45.100 -0.173 0.000 0.912 225 G HN 0.320 nan 8.290 nan 0.000 0.456 226 V N 1.917 121.712 119.914 -0.199 0.000 2.357 226 V HA 0.655 4.773 4.120 -0.002 0.000 0.284 226 V C 0.527 176.662 176.094 0.069 0.000 1.018 226 V CA -0.816 61.471 62.300 -0.022 0.000 0.841 226 V CB 1.097 32.819 31.823 -0.168 0.000 0.991 226 V HN 1.027 nan 8.190 nan 0.000 0.437 227 A N 6.774 129.656 122.820 0.102 0.000 2.306 227 A HA 0.817 5.135 4.320 -0.002 0.000 0.314 227 A C 0.055 177.714 177.584 0.124 0.000 1.164 227 A CA -0.664 51.434 52.037 0.102 0.000 0.822 227 A CB 0.607 19.641 19.000 0.057 0.000 1.130 227 A HN 0.697 nan 8.150 nan 0.000 0.496 228 M N 1.927 121.615 119.600 0.146 0.000 2.245 228 M HA 0.129 4.608 4.480 -0.002 0.000 0.330 228 M C 1.622 177.972 176.300 0.083 0.000 1.098 228 M CA 0.160 55.543 55.300 0.139 0.000 1.172 228 M CB 0.025 32.718 32.600 0.154 0.000 1.467 228 M HN 0.868 nan 8.290 nan 0.000 0.454 229 G N 1.557 110.396 108.800 0.064 0.000 2.448 229 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.219 229 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.219 229 G C 1.024 175.943 174.900 0.032 0.000 1.127 229 G CA 0.408 45.524 45.100 0.027 0.000 0.766 229 G HN 0.773 nan 8.290 nan 0.000 0.552 230 Q N 0.594 120.428 119.800 0.058 0.000 2.320 230 Q HA 0.445 4.784 4.340 -0.002 0.000 0.201 230 Q C 0.907 176.944 176.000 0.061 0.000 0.910 230 Q CA 0.364 56.201 55.803 0.058 0.000 0.946 230 Q CB -0.340 28.445 28.738 0.079 0.000 1.062 230 Q HN 0.267 nan 8.270 nan 0.000 0.503 231 A N 2.043 124.903 122.820 0.066 0.000 2.406 231 A HA 0.264 4.582 4.320 -0.002 0.000 0.243 231 A C 0.267 177.870 177.584 0.032 0.000 1.082 231 A CA -0.333 51.742 52.037 0.064 0.000 0.786 231 A CB 0.433 19.476 19.000 0.072 0.000 1.029 231 A HN 0.120 nan 8.150 nan 0.000 0.495 232 K N 0.526 120.940 120.400 0.022 0.000 2.230 232 K HA 0.018 4.337 4.320 -0.002 0.000 0.253 232 K C 1.127 177.730 176.600 0.003 0.000 1.008 232 K CA 0.086 56.375 56.287 0.002 0.000 0.910 232 K CB 0.379 32.873 32.500 -0.010 0.000 0.994 232 K HN 0.892 nan 8.250 nan 0.000 0.495 233 E N 1.099 121.296 120.200 -0.005 0.000 2.110 233 E HA -0.222 4.126 4.350 -0.002 0.000 0.193 233 E C 1.064 177.663 176.600 -0.003 0.000 0.988 233 E CA 1.663 58.059 56.400 -0.006 0.000 0.804 233 E CB 0.175 29.869 29.700 -0.011 0.000 0.745 233 E HN 0.571 nan 8.360 nan 0.000 0.458 234 D N -0.204 120.194 120.400 -0.003 0.000 2.178 234 D HA -0.132 4.506 4.640 -0.002 0.000 0.202 234 D C 1.952 178.257 176.300 0.008 0.000 0.974 234 D CA 0.763 54.763 54.000 -0.000 0.000 0.841 234 D CB -0.392 40.406 40.800 -0.004 0.000 0.953 234 D HN 0.183 nan 8.370 nan 0.000 0.478 235 V N 1.039 120.962 119.914 0.016 0.000 2.307 235 V HA -0.224 3.894 4.120 -0.002 0.000 0.245 235 V C 2.620 178.729 176.094 0.025 0.000 1.045 235 V CA 1.818 64.135 62.300 0.029 0.000 1.024 235 V CB -0.584 31.266 31.823 0.046 0.000 0.651 235 V HN 0.152 nan 8.190 nan 0.000 0.449 236 K N 0.550 120.960 120.400 0.017 0.000 2.063 236 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 236 K C 2.240 178.842 176.600 0.004 0.000 1.048 236 K CA 1.614 57.905 56.287 0.007 0.000 0.928 236 K CB -0.447 32.049 32.500 -0.006 0.000 0.713 236 K HN 0.482 nan 8.250 nan 0.000 0.442 237 A N 1.172 123.994 122.820 0.003 0.000 2.015 237 A HA -0.017 4.301 4.320 -0.002 0.000 0.219 237 A C 2.229 179.817 177.584 0.007 0.000 1.163 237 A CA 1.527 53.565 52.037 0.002 0.000 0.646 237 A CB -0.400 18.600 19.000 -0.000 0.000 0.806 237 A HN 0.328 nan 8.150 nan 0.000 0.448 238 A N -0.612 122.214 122.820 0.009 0.000 2.119 238 A HA 0.547 4.865 4.320 -0.002 0.000 0.216 238 A C 1.404 178.995 177.584 0.011 0.000 1.152 238 A CA 0.885 52.928 52.037 0.010 0.000 0.708 238 A CB -0.587 18.421 19.000 0.012 0.000 0.805 238 A HN 0.859 nan 8.150 nan 0.000 0.460 239 A N -0.330 122.500 122.820 0.016 0.000 2.271 239 A HA 0.465 4.783 4.320 -0.002 0.000 0.288 239 A C 0.425 178.033 177.584 0.040 0.000 1.094 239 A CA -0.108 51.943 52.037 0.023 0.000 0.828 239 A CB 0.414 19.435 19.000 0.035 0.000 1.091 239 A HN 0.266 nan 8.150 nan 0.000 0.493 240 D N -1.358 119.079 120.400 0.062 0.000 2.249 240 D HA 0.049 4.687 4.640 -0.002 0.000 0.205 240 D C -0.660 175.773 176.300 0.222 0.000 0.962 240 D CA 1.692 55.760 54.000 0.113 0.000 0.860 240 D CB 0.216 41.073 40.800 0.095 0.000 0.955 240 D HN 0.499 nan 8.370 nan 0.000 0.505 241 Y N 0.563 120.910 120.300 0.079 0.000 2.433 241 Y HA 0.328 4.876 4.550 -0.003 0.000 0.337 241 Y C -1.484 174.449 175.900 0.056 0.000 1.026 241 Y CA -0.855 57.304 58.100 0.098 0.000 1.037 241 Y CB 1.653 40.279 38.460 0.277 0.000 1.245 241 Y HN -0.404 nan 8.280 nan 0.000 0.443 242 V N 5.979 125.608 119.914 -0.474 0.000 2.347 242 V HA 0.367 4.485 4.120 -0.002 0.000 0.280 242 V C 0.265 176.036 176.094 -0.538 0.000 1.021 242 V CA -0.423 61.680 62.300 -0.328 0.000 0.847 242 V CB 1.195 32.893 31.823 -0.207 0.000 0.990 242 V HN 0.929 nan 8.190 nan 0.000 0.444 243 T N 3.671 118.126 114.554 -0.166 0.000 2.852 243 T HA 0.698 5.047 4.350 -0.002 0.000 0.281 243 T C 0.602 175.296 174.700 -0.010 0.000 0.993 243 T CA 0.314 62.404 62.100 -0.018 0.000 0.933 243 T CB 1.281 70.325 68.868 0.293 0.000 1.187 243 T HN 0.958 nan 8.240 nan 0.000 0.559 244 A N 1.807 124.651 122.820 0.039 0.000 2.366 244 A HA 0.506 4.824 4.320 -0.002 0.000 0.250 244 A C -2.289 175.326 177.584 0.052 0.000 1.099 244 A CA -0.998 51.058 52.037 0.031 0.000 0.794 244 A CB -0.875 18.149 19.000 0.040 0.000 1.056 244 A HN 0.646 nan 8.150 nan 0.000 0.499 245 P HA 0.017 nan 4.420 nan 0.000 0.269 245 P C 1.139 178.476 177.300 0.062 0.000 1.217 245 P CA -0.147 62.985 63.100 0.055 0.000 0.783 245 P CB 0.373 32.099 31.700 0.042 0.000 0.898 246 I N 1.180 121.792 120.570 0.070 0.000 2.151 246 I HA -0.278 3.890 4.170 -0.002 0.000 0.243 246 I C 0.840 176.976 176.117 0.031 0.000 1.080 246 I CA 1.948 63.281 61.300 0.056 0.000 1.339 246 I CB 0.018 38.050 38.000 0.053 0.000 1.039 246 I HN 0.250 nan 8.210 nan 0.000 0.409 247 D N 0.986 121.404 120.400 0.029 0.000 2.336 247 D HA 0.029 4.667 4.640 -0.002 0.000 0.228 247 D C 0.262 176.572 176.300 0.017 0.000 1.120 247 D CA 0.434 54.443 54.000 0.015 0.000 0.839 247 D CB 0.125 40.933 40.800 0.013 0.000 0.932 247 D HN 0.563 nan 8.370 nan 0.000 0.509 248 E N 0.938 121.153 120.200 0.025 0.000 3.167 248 E HA 0.061 4.409 4.350 -0.002 0.000 0.210 248 E C -0.612 176.007 176.600 0.031 0.000 1.004 248 E CA -0.245 56.170 56.400 0.024 0.000 1.256 248 E CB 0.527 30.241 29.700 0.024 0.000 1.193 248 E HN 0.010 nan 8.360 nan 0.000 0.448 249 D N -0.248 120.169 120.400 0.027 0.000 2.870 249 D HA -0.165 4.473 4.640 -0.002 0.000 0.228 249 D C 1.166 177.503 176.300 0.062 0.000 1.147 249 D CA 0.838 54.857 54.000 0.032 0.000 0.757 249 D CB -1.368 39.449 40.800 0.029 0.000 1.091 249 D HN 0.600 nan 8.370 nan 0.000 0.429 250 G N 0.416 109.261 108.800 0.074 0.000 2.440 250 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 250 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 250 G C 1.661 176.668 174.900 0.179 0.000 1.154 250 G CA 0.682 45.856 45.100 0.124 0.000 0.767 250 G HN 0.372 nan 8.290 nan 0.000 0.552 251 I N 1.408 122.057 120.570 0.132 0.000 2.142 251 I HA -0.117 4.051 4.170 -0.002 0.000 0.240 251 I C 2.972 179.174 176.117 0.140 0.000 1.078 251 I CA 1.210 62.591 61.300 0.134 0.000 1.343 251 I CB -1.305 36.672 38.000 -0.039 0.000 1.046 251 I HN 0.117 nan 8.210 nan 0.000 0.405 252 S N 1.044 116.788 115.700 0.073 0.000 2.369 252 S HA -0.265 4.203 4.470 -0.002 0.000 0.225 252 S C 1.970 176.640 174.600 0.118 0.000 1.043 252 S CA 1.773 60.014 58.200 0.069 0.000 1.074 252 S CB -0.320 62.901 63.200 0.035 0.000 0.962 252 S HN 0.414 nan 8.310 nan 0.000 0.433 253 K N 1.046 121.524 120.400 0.129 0.000 2.057 253 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 253 K C 2.404 179.129 176.600 0.208 0.000 1.049 253 K CA 1.169 57.542 56.287 0.145 0.000 0.931 253 K CB -0.329 32.250 32.500 0.131 0.000 0.714 253 K HN 0.359 nan 8.250 nan 0.000 0.440 254 A N 1.168 124.170 122.820 0.304 0.000 1.873 254 A HA -0.158 4.160 4.320 -0.002 0.000 0.215 254 A C 2.130 179.943 177.584 0.382 0.000 1.186 254 A CA 1.482 53.755 52.037 0.393 0.000 0.616 254 A CB -0.445 18.924 19.000 0.614 0.000 0.823 254 A HN 0.175 nan 8.150 nan 0.000 0.442 255 M N -0.694 119.129 119.600 0.372 0.000 2.159 255 M HA -0.167 4.311 4.480 -0.002 0.000 0.263 255 M C 2.102 178.516 176.300 0.190 0.000 1.063 255 M CA 1.701 57.190 55.300 0.315 0.000 1.110 255 M CB -0.317 32.426 32.600 0.239 0.000 1.374 255 M HN 0.320 nan 8.290 nan 0.000 0.411 256 K N -0.876 119.604 120.400 0.133 0.000 2.057 256 K HA -0.208 4.110 4.320 -0.002 0.000 0.206 256 K C 1.925 178.532 176.600 0.012 0.000 1.050 256 K CA 1.590 57.917 56.287 0.067 0.000 0.935 256 K CB -0.425 32.111 32.500 0.061 0.000 0.715 256 K HN 0.336 nan 8.250 nan 0.000 0.439 257 H N 0.072 119.074 119.070 -0.113 0.000 2.352 257 H HA -0.127 4.428 4.556 -0.003 0.000 0.299 257 H C 1.339 176.410 175.328 -0.429 0.000 1.097 257 H CA 1.838 57.688 56.048 -0.329 0.000 1.311 257 H CB -0.177 29.241 29.762 -0.574 0.000 1.377 257 H HN 0.144 nan 8.280 nan 0.000 0.504 258 F N -0.641 119.137 119.950 -0.286 0.000 2.789 258 F HA 0.189 4.714 4.527 -0.002 0.000 0.300 258 F C 2.017 177.709 175.800 -0.179 0.000 1.132 258 F CA 0.493 58.314 58.000 -0.299 0.000 1.404 258 F CB 0.393 39.291 39.000 -0.170 0.000 1.114 258 F HN 0.438 nan 8.300 nan 0.000 0.584 259 G N 0.489 109.290 108.800 0.002 0.000 2.143 259 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.248 259 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.248 259 G C 1.016 175.940 174.900 0.040 0.000 0.991 259 G CA 0.402 45.505 45.100 0.006 0.000 0.689 259 G HN 0.245 nan 8.290 nan 0.000 0.522 260 I N 0.375 120.997 120.570 0.087 0.000 2.226 260 I HA 0.031 4.199 4.170 -0.002 0.000 0.245 260 I C 1.959 178.104 176.117 0.047 0.000 1.100 260 I CA 2.123 63.467 61.300 0.074 0.000 1.374 260 I CB -0.974 37.102 38.000 0.127 0.000 1.057 260 I HN 0.685 nan 8.210 nan 0.000 0.413 261 I N 0.000 120.601 120.570 0.051 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 261 I CA 0.000 61.319 61.300 0.031 0.000 1.566 261 I CB 0.000 38.020 38.000 0.033 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494