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 3iwp_1_K DATA FIRST_RESID 26 DATA SEQUENCE FLMEVcVDSV ESAVNAERGG ADRIELcSGL SEGGTTPSMG VLQVVKQSVQ DATA SEQUENCE IPVFVMIRPR GGDFLYSDRE IEVMKADIRL AKLYGADGLV FGALTEDGHI DATA SEQUENCE DKELCMSLMA ICRPLPVTFH RAFDMVHDPM AALETLLTLG FERVLTSGCD DATA SEQUENCE SSALEGLPLI KRLIEQAKGR IVVMPGGGIT DRNLQRILEG SGATEFHCSA DATA SEQUENCE RSTRDSGMKF RNSSVAXXXX XXXXXYSLKV TDVTKVRTLN AIAKNIL 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 26 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.804 175.800 0.007 0.000 0.967 26 F CA 0.000 58.040 58.000 0.066 0.000 1.383 26 F CB 0.000 39.081 39.000 0.135 0.000 1.145 27 L N 4.458 125.738 121.223 0.095 0.000 2.341 27 L HA 0.690 5.030 4.340 0.000 0.000 0.278 27 L C -0.509 176.089 176.870 -0.453 0.000 1.005 27 L CA -0.711 54.056 54.840 -0.121 0.000 0.818 27 L CB 2.155 44.147 42.059 -0.112 0.000 1.259 27 L HN 0.660 nan 8.230 nan 0.000 0.418 28 M N 3.606 122.900 119.600 -0.510 0.000 2.227 28 M HA 0.398 4.878 4.480 0.000 0.000 0.335 28 M C -0.887 175.129 176.300 -0.474 0.000 1.053 28 M CA -0.221 54.586 55.300 -0.821 0.000 0.973 28 M CB 1.689 33.963 32.600 -0.544 0.000 1.623 28 M HN 0.655 nan 8.290 nan 0.000 0.434 29 E N 4.018 123.939 120.200 -0.465 0.000 2.212 29 E HA 0.645 4.995 4.350 0.000 0.000 0.268 29 E C -1.985 174.422 176.600 -0.322 0.000 0.902 29 E CA -0.776 55.445 56.400 -0.298 0.000 0.779 29 E CB 2.156 31.723 29.700 -0.221 0.000 1.172 29 E HN 0.584 nan 8.360 nan 0.000 0.409 30 V N 3.578 123.338 119.914 -0.257 0.000 2.623 30 V HA 0.218 4.338 4.120 0.000 0.000 0.304 30 V C -0.111 175.882 176.094 -0.168 0.000 1.054 30 V CA -1.012 61.130 62.300 -0.264 0.000 0.882 30 V CB 1.572 33.309 31.823 -0.142 0.000 1.002 30 V HN 0.882 nan 8.190 nan 0.000 0.424 31 c N 4.689 123.188 118.600 -0.169 0.000 2.653 31 c HA 0.580 5.150 4.570 0.000 0.000 0.421 31 c C 0.366 174.466 174.090 0.016 0.000 1.334 31 c CA 0.066 56.410 56.329 0.025 0.000 1.885 31 c CB 0.147 42.740 42.510 0.139 0.000 2.645 31 c HN 0.690 nan 8.230 nan 0.000 0.601 32 V N 5.528 125.463 119.914 0.036 0.000 2.888 32 V HA 0.317 4.437 4.120 0.000 0.000 0.309 32 V C -0.026 176.088 176.094 0.034 0.000 1.114 32 V CA -0.326 61.990 62.300 0.026 0.000 0.940 32 V CB 2.091 33.925 31.823 0.019 0.000 1.021 32 V HN 0.882 nan 8.190 nan 0.000 0.426 33 D N 1.310 121.727 120.400 0.028 0.000 2.454 33 D HA 0.083 4.723 4.640 0.000 0.000 0.247 33 D C 1.144 177.458 176.300 0.024 0.000 1.143 33 D CA 1.213 55.229 54.000 0.028 0.000 0.972 33 D CB 0.339 41.156 40.800 0.027 0.000 1.070 33 D HN 0.654 nan 8.370 nan 0.000 0.433 34 S N -0.396 115.316 115.700 0.020 0.000 2.713 34 S HA 0.290 4.760 4.470 0.000 0.000 0.296 34 S C 1.401 176.012 174.600 0.017 0.000 1.114 34 S CA -0.571 57.639 58.200 0.018 0.000 0.997 34 S CB 1.052 64.263 63.200 0.017 0.000 1.249 34 S HN -0.071 nan 8.310 nan 0.000 0.534 35 V N 1.802 121.726 119.914 0.016 0.000 2.453 35 V HA -0.079 4.041 4.120 0.000 0.000 0.247 35 V C 2.675 178.777 176.094 0.014 0.000 1.048 35 V CA 1.927 64.237 62.300 0.016 0.000 1.049 35 V CB -1.206 30.626 31.823 0.016 0.000 0.672 35 V HN 0.817 nan 8.190 nan 0.000 0.457 36 E N 0.358 120.566 120.200 0.013 0.000 2.110 36 E HA -0.175 4.175 4.350 0.000 0.000 0.193 36 E C 2.352 178.957 176.600 0.009 0.000 0.988 36 E CA 1.582 57.988 56.400 0.010 0.000 0.804 36 E CB -0.291 29.415 29.700 0.010 0.000 0.745 36 E HN 0.489 nan 8.360 nan 0.000 0.458 37 S N 0.547 116.253 115.700 0.010 0.000 2.453 37 S HA -0.020 4.450 4.470 0.000 0.000 0.231 37 S C 1.947 176.551 174.600 0.006 0.000 1.005 37 S CA 0.696 58.901 58.200 0.008 0.000 0.949 37 S CB 0.015 63.221 63.200 0.010 0.000 0.774 37 S HN 0.366 nan 8.310 nan 0.000 0.510 38 A N 1.147 123.973 122.820 0.010 0.000 1.854 38 A HA 0.015 4.335 4.320 0.000 0.000 0.214 38 A C 2.255 179.843 177.584 0.007 0.000 1.192 38 A CA 1.240 53.283 52.037 0.010 0.000 0.611 38 A CB -0.980 18.030 19.000 0.017 0.000 0.832 38 A HN 0.301 nan 8.150 nan 0.000 0.442 39 V N 1.455 121.374 119.914 0.008 0.000 2.220 39 V HA -0.372 3.748 4.120 0.000 0.000 0.250 39 V C 2.370 178.466 176.094 0.003 0.000 1.056 39 V CA 2.453 64.757 62.300 0.007 0.000 1.016 39 V CB -1.284 30.543 31.823 0.008 0.000 0.639 39 V HN 0.590 nan 8.190 nan 0.000 0.446 40 N N 0.677 119.378 118.700 0.002 0.000 2.037 40 N HA -0.235 4.505 4.740 0.000 0.000 0.196 40 N C 1.876 177.383 175.510 -0.004 0.000 1.034 40 N CA 2.025 55.075 53.050 -0.000 0.000 0.861 40 N CB -0.970 37.517 38.487 0.000 0.000 1.039 40 N HN 0.532 nan 8.380 nan 0.000 0.427 41 A N 1.526 124.342 122.820 -0.007 0.000 1.896 41 A HA -0.277 4.043 4.320 0.000 0.000 0.220 41 A C 2.133 179.706 177.584 -0.018 0.000 1.206 41 A CA 2.396 54.423 52.037 -0.017 0.000 0.647 41 A CB -0.712 18.274 19.000 -0.022 0.000 0.828 41 A HN 0.703 nan 8.150 nan 0.000 0.455 42 E N -1.311 118.881 120.200 -0.013 0.000 2.190 42 E HA -0.063 4.287 4.350 0.000 0.000 0.191 42 E C 2.166 178.763 176.600 -0.006 0.000 0.978 42 E CA 0.367 56.760 56.400 -0.012 0.000 0.839 42 E CB -0.392 29.303 29.700 -0.009 0.000 0.787 42 E HN 0.563 nan 8.360 nan 0.000 0.473 43 R N 0.747 121.246 120.500 -0.002 0.000 2.133 43 R HA -0.133 4.207 4.340 0.000 0.000 0.247 43 R C 2.184 178.484 176.300 0.000 0.000 1.151 43 R CA 1.823 57.923 56.100 0.000 0.000 0.971 43 R CB -0.381 29.920 30.300 0.001 0.000 0.866 43 R HN 0.367 nan 8.270 nan 0.000 0.447 44 G N -2.266 106.533 108.800 -0.001 0.000 2.744 44 G HA2 0.164 4.124 3.960 0.000 0.000 0.211 44 G HA3 0.164 4.124 3.960 0.000 0.000 0.211 44 G C 0.666 175.567 174.900 0.002 0.000 1.146 44 G CA 0.525 45.625 45.100 0.001 0.000 0.787 44 G HN 0.529 nan 8.290 nan 0.000 0.534 45 G N -1.223 107.575 108.800 -0.004 0.000 2.161 45 G HA2 0.287 4.247 3.960 0.000 0.000 0.140 45 G HA3 0.287 4.247 3.960 0.000 0.000 0.140 45 G C 0.225 175.113 174.900 -0.020 0.000 1.040 45 G CA -0.000 45.097 45.100 -0.005 0.000 0.735 45 G HN 1.036 nan 8.290 nan 0.000 0.496 46 A N 0.240 123.040 122.820 -0.034 0.000 2.450 46 A HA 0.555 4.875 4.320 0.000 0.000 0.255 46 A C 1.185 178.726 177.584 -0.073 0.000 1.096 46 A CA 0.765 52.762 52.037 -0.066 0.000 0.778 46 A CB 0.362 19.320 19.000 -0.069 0.000 1.031 46 A HN 0.158 nan 8.150 nan 0.000 0.494 47 D N 0.395 120.729 120.400 -0.109 0.000 2.183 47 D HA 0.015 4.655 4.640 0.000 0.000 0.203 47 D C 0.914 177.150 176.300 -0.107 0.000 0.969 47 D CA 1.406 55.344 54.000 -0.103 0.000 0.842 47 D CB 0.159 40.880 40.800 -0.132 0.000 0.957 47 D HN 0.605 nan 8.370 nan 0.000 0.484 48 R N -0.087 120.329 120.500 -0.139 0.000 2.566 48 R HA 0.397 4.737 4.340 0.000 0.000 0.271 48 R C -1.653 174.577 176.300 -0.115 0.000 1.071 48 R CA -0.543 55.476 56.100 -0.135 0.000 0.915 48 R CB 1.181 31.337 30.300 -0.241 0.000 1.228 48 R HN -0.115 nan 8.270 nan 0.000 0.449 49 I N 2.608 123.148 120.570 -0.050 0.000 2.396 49 I HA 0.235 4.405 4.170 0.000 0.000 0.292 49 I C 0.132 176.266 176.117 0.029 0.000 0.999 49 I CA -0.219 61.070 61.300 -0.018 0.000 1.310 49 I CB 1.641 39.648 38.000 0.011 0.000 1.404 49 I HN 0.530 nan 8.210 nan 0.000 0.496 50 E N 6.694 126.919 120.200 0.042 0.000 2.171 50 E HA 0.387 4.737 4.350 0.000 0.000 0.271 50 E C -1.257 175.401 176.600 0.096 0.000 0.916 50 E CA -0.755 55.715 56.400 0.117 0.000 0.774 50 E CB 1.524 31.324 29.700 0.166 0.000 1.128 50 E HN 0.523 nan 8.360 nan 0.000 0.403 51 L N 5.238 126.522 121.223 0.100 0.000 2.295 51 L HA 0.220 4.560 4.340 0.000 0.000 0.288 51 L C -0.255 176.654 176.870 0.064 0.000 1.079 51 L CA -0.497 54.386 54.840 0.071 0.000 0.830 51 L CB 0.343 42.439 42.059 0.061 0.000 1.200 51 L HN 0.780 nan 8.230 nan 0.000 0.438 52 c N 0.531 119.169 118.600 0.063 0.000 2.863 52 c HA 0.084 4.654 4.570 0.000 0.000 0.284 52 c C 1.423 175.543 174.090 0.050 0.000 1.426 52 c CA -0.718 55.648 56.329 0.062 0.000 1.782 52 c CB -1.120 41.444 42.510 0.090 0.000 2.554 52 c HN 0.843 nan 8.230 nan 0.000 0.566 53 S N 1.536 117.260 115.700 0.040 0.000 2.737 53 S HA 0.359 4.829 4.470 0.000 0.000 0.315 53 S C 0.885 175.502 174.600 0.030 0.000 1.236 53 S CA 1.304 59.523 58.200 0.032 0.000 1.093 53 S CB -0.360 62.853 63.200 0.023 0.000 0.832 53 S HN 1.695 nan 8.310 nan 0.000 0.507 54 G N 3.365 112.184 108.800 0.032 0.000 2.337 54 G HA2 -0.142 3.818 3.960 0.000 0.000 0.134 54 G HA3 -0.142 3.818 3.960 0.000 0.000 0.134 54 G C 0.173 175.096 174.900 0.039 0.000 1.052 54 G CA -0.046 45.072 45.100 0.031 0.000 0.737 54 G HN 0.748 nan 8.290 nan 0.000 0.485 55 L N 0.918 122.167 121.223 0.043 0.000 2.291 55 L HA -0.027 4.313 4.340 0.000 0.000 0.214 55 L C 3.031 179.930 176.870 0.047 0.000 1.120 55 L CA 1.755 56.626 54.840 0.051 0.000 0.799 55 L CB -0.225 41.867 42.059 0.054 0.000 0.925 55 L HN 0.613 nan 8.230 nan 0.000 0.446 56 S N -0.341 115.384 115.700 0.040 0.000 2.365 56 S HA -0.285 4.185 4.470 0.000 0.000 0.225 56 S C 1.821 176.440 174.600 0.033 0.000 1.039 56 S CA 1.659 59.881 58.200 0.037 0.000 1.033 56 S CB -0.353 62.868 63.200 0.035 0.000 0.887 56 S HN 0.375 nan 8.310 nan 0.000 0.447 57 E N 1.425 121.642 120.200 0.029 0.000 2.481 57 E HA 0.254 4.604 4.350 0.000 0.000 0.195 57 E C 1.285 177.906 176.600 0.034 0.000 1.047 57 E CA 0.590 57.003 56.400 0.022 0.000 0.867 57 E CB -0.272 29.435 29.700 0.011 0.000 0.858 57 E HN 0.757 nan 8.360 nan 0.000 0.513 58 G N -1.421 107.407 108.800 0.048 0.000 2.179 58 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 58 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 58 G C 0.531 175.475 174.900 0.075 0.000 0.990 58 G CA -0.111 45.028 45.100 0.066 0.000 0.646 58 G HN 1.041 nan 8.290 nan 0.000 0.517 59 G N -1.336 107.502 108.800 0.063 0.000 2.952 59 G HA2 0.527 4.487 3.960 0.000 0.000 0.431 59 G HA3 0.527 4.487 3.960 0.000 0.000 0.431 59 G C -0.663 174.271 174.900 0.057 0.000 1.325 59 G CA 0.330 45.467 45.100 0.061 0.000 1.146 59 G HN 1.186 nan 8.290 nan 0.000 0.581 60 T N 1.421 116.002 114.554 0.045 0.000 2.907 60 T HA 0.674 5.024 4.350 0.000 0.000 0.292 60 T C 0.539 175.258 174.700 0.031 0.000 1.043 60 T CA -0.445 61.679 62.100 0.040 0.000 1.003 60 T CB 1.644 70.530 68.868 0.029 0.000 1.084 60 T HN 0.686 nan 8.240 nan 0.000 0.483 61 T N 5.323 119.893 114.554 0.026 0.000 2.778 61 T HA 0.143 4.493 4.350 0.000 0.000 0.282 61 T C -1.945 172.758 174.700 0.004 0.000 0.983 61 T CA -0.498 61.610 62.100 0.013 0.000 1.193 61 T CB -0.215 68.653 68.868 -0.000 0.000 0.938 61 T HN 0.353 nan 8.240 nan 0.000 0.523 62 P HA 0.217 nan 4.420 nan 0.000 0.276 62 P C -0.029 177.256 177.300 -0.024 0.000 1.252 62 P CA -0.685 62.414 63.100 -0.002 0.000 0.802 62 P CB 0.565 32.270 31.700 0.009 0.000 1.035 63 S N 1.046 116.728 115.700 -0.030 0.000 2.579 63 S HA 0.102 4.572 4.470 0.000 0.000 0.275 63 S C 1.463 176.012 174.600 -0.085 0.000 1.345 63 S CA -0.498 57.668 58.200 -0.057 0.000 1.031 63 S CB 0.052 63.224 63.200 -0.047 0.000 0.892 63 S HN 0.242 nan 8.310 nan 0.000 0.529 64 M N 2.252 121.759 119.600 -0.155 0.000 2.319 64 M HA 0.050 4.530 4.480 0.000 0.000 0.265 64 M C 2.302 178.497 176.300 -0.175 0.000 1.068 64 M CA 1.449 56.598 55.300 -0.251 0.000 1.118 64 M CB -2.179 30.083 32.600 -0.564 0.000 1.395 64 M HN 0.974 nan 8.290 nan 0.000 0.435 65 G N -0.254 108.475 108.800 -0.119 0.000 2.432 65 G HA2 -0.068 3.892 3.960 0.000 0.000 0.219 65 G HA3 -0.068 3.892 3.960 0.000 0.000 0.219 65 G C 1.667 176.554 174.900 -0.022 0.000 1.135 65 G CA 0.749 45.816 45.100 -0.055 0.000 0.767 65 G HN 0.348 nan 8.290 nan 0.000 0.550 66 V N 0.776 120.676 119.914 -0.023 0.000 2.307 66 V HA -0.097 4.023 4.120 0.000 0.000 0.245 66 V C 2.676 178.775 176.094 0.009 0.000 1.045 66 V CA 1.359 63.658 62.300 -0.002 0.000 1.024 66 V CB -0.507 31.316 31.823 -0.000 0.000 0.651 66 V HN 0.347 nan 8.190 nan 0.000 0.449 67 L N -0.423 120.801 121.223 0.002 0.000 2.012 67 L HA -0.270 4.070 4.340 0.000 0.000 0.210 67 L C 2.780 179.682 176.870 0.054 0.000 1.073 67 L CA 1.951 56.808 54.840 0.028 0.000 0.748 67 L CB -0.399 41.674 42.059 0.023 0.000 0.891 67 L HN 0.458 nan 8.230 nan 0.000 0.431 68 Q N -0.873 118.960 119.800 0.056 0.000 1.985 68 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 68 Q C 2.100 178.137 176.000 0.061 0.000 0.996 68 Q CA 2.318 58.176 55.803 0.092 0.000 0.851 68 Q CB -0.353 28.448 28.738 0.104 0.000 0.921 68 Q HN 0.433 nan 8.270 nan 0.000 0.418 69 V N 0.307 120.245 119.914 0.041 0.000 2.407 69 V HA -0.207 3.913 4.120 0.000 0.000 0.248 69 V C 2.313 178.426 176.094 0.032 0.000 1.055 69 V CA 1.255 63.574 62.300 0.033 0.000 1.049 69 V CB -0.516 31.321 31.823 0.024 0.000 0.662 69 V HN 0.171 nan 8.190 nan 0.000 0.455 70 V N -0.425 119.509 119.914 0.033 0.000 2.261 70 V HA -0.226 3.894 4.120 0.000 0.000 0.246 70 V C 2.639 178.756 176.094 0.039 0.000 1.047 70 V CA 1.867 64.188 62.300 0.034 0.000 1.015 70 V CB -0.645 31.200 31.823 0.036 0.000 0.642 70 V HN 0.399 nan 8.190 nan 0.000 0.446 71 K N -0.200 120.229 120.400 0.048 0.000 2.211 71 K HA -0.196 4.124 4.320 0.000 0.000 0.204 71 K C 2.148 178.773 176.600 0.041 0.000 1.047 71 K CA 1.570 57.887 56.287 0.051 0.000 0.935 71 K CB -0.248 32.290 32.500 0.062 0.000 0.728 71 K HN 0.606 nan 8.250 nan 0.000 0.452 72 Q N -0.791 119.033 119.800 0.039 0.000 2.204 72 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 72 Q C 1.603 177.618 176.000 0.025 0.000 0.946 72 Q CA 1.315 57.137 55.803 0.032 0.000 0.859 72 Q CB 0.254 29.012 28.738 0.033 0.000 0.946 72 Q HN 0.283 nan 8.270 nan 0.000 0.474 73 S N -0.955 114.760 115.700 0.025 0.000 2.575 73 S HA 0.225 4.695 4.470 0.000 0.000 0.215 73 S C 0.345 174.956 174.600 0.018 0.000 0.966 73 S CA -0.412 57.800 58.200 0.020 0.000 0.911 73 S CB 0.565 63.776 63.200 0.019 0.000 0.780 73 S HN -0.036 nan 8.310 nan 0.000 0.514 74 V N 0.897 120.824 119.914 0.021 0.000 2.888 74 V HA 0.362 4.482 4.120 0.000 0.000 0.309 74 V C -0.353 175.754 176.094 0.022 0.000 1.114 74 V CA -0.599 61.713 62.300 0.020 0.000 0.940 74 V CB 2.384 34.221 31.823 0.022 0.000 1.021 74 V HN 0.205 nan 8.190 nan 0.000 0.426 75 Q N 2.446 122.257 119.800 0.018 0.000 2.317 75 Q HA 0.373 4.713 4.340 0.000 0.000 0.220 75 Q C 0.535 176.548 176.000 0.021 0.000 0.873 75 Q CA 0.024 55.839 55.803 0.019 0.000 0.936 75 Q CB 0.858 29.604 28.738 0.014 0.000 1.105 75 Q HN 0.832 nan 8.270 nan 0.000 0.520 76 I N -1.167 119.415 120.570 0.019 0.000 2.764 76 I HA 0.383 4.553 4.170 0.000 0.000 0.294 76 I C -2.235 173.906 176.117 0.040 0.000 1.045 76 I CA -2.593 58.718 61.300 0.018 0.000 1.340 76 I CB 0.269 38.268 38.000 -0.001 0.000 1.436 76 I HN -0.206 nan 8.210 nan 0.000 0.567 77 P HA 0.043 nan 4.420 nan 0.000 0.267 77 P C -0.735 176.649 177.300 0.139 0.000 1.200 77 P CA -0.060 63.109 63.100 0.116 0.000 0.772 77 P CB 0.898 32.690 31.700 0.153 0.000 0.855 78 V N 4.343 124.376 119.914 0.198 0.000 2.340 78 V HA 0.270 4.390 4.120 0.000 0.000 0.277 78 V C 0.225 176.508 176.094 0.315 0.000 1.017 78 V CA -0.458 61.962 62.300 0.200 0.000 0.820 78 V CB -0.103 31.791 31.823 0.118 0.000 1.028 78 V HN 0.422 nan 8.190 nan 0.000 0.436 79 F N 2.701 122.676 119.950 0.041 0.000 2.450 79 F HA 0.426 4.953 4.527 0.000 0.000 0.339 79 F C 0.449 176.277 175.800 0.046 0.000 1.146 79 F CA -0.354 57.678 58.000 0.053 0.000 1.267 79 F CB 1.339 40.382 39.000 0.073 0.000 1.178 79 F HN 0.166 nan 8.300 nan 0.000 0.585 80 V N 4.760 124.762 119.914 0.147 0.000 2.531 80 V HA 0.189 4.310 4.120 0.000 0.000 0.301 80 V C 0.018 176.152 176.094 0.067 0.000 1.034 80 V CA -0.976 61.377 62.300 0.089 0.000 0.865 80 V CB 1.724 33.576 31.823 0.048 0.000 0.995 80 V HN 0.619 nan 8.190 nan 0.000 0.424 81 M N 5.536 125.163 119.600 0.046 0.000 2.217 81 M HA 0.444 4.924 4.480 0.000 0.000 0.352 81 M C -0.819 175.500 176.300 0.033 0.000 1.376 81 M CA 0.270 55.574 55.300 0.007 0.000 1.107 81 M CB 0.412 33.011 32.600 -0.001 0.000 1.723 81 M HN 0.502 nan 8.290 nan 0.000 0.461 82 I N 6.765 127.371 120.570 0.060 0.000 2.448 82 I HA 0.392 4.562 4.170 0.000 0.000 0.281 82 I C -0.453 175.710 176.117 0.078 0.000 1.027 82 I CA -0.406 60.928 61.300 0.058 0.000 1.111 82 I CB 0.862 38.892 38.000 0.051 0.000 1.236 82 I HN 0.612 nan 8.210 nan 0.000 0.452 83 R N 5.884 126.422 120.500 0.064 0.000 2.536 83 R HA 0.430 4.770 4.340 0.000 0.000 0.269 83 R C -2.902 173.444 176.300 0.076 0.000 1.113 83 R CA -1.283 54.878 56.100 0.102 0.000 0.948 83 R CB 1.847 32.313 30.300 0.277 0.000 1.237 83 R HN 0.060 nan 8.270 nan 0.000 0.441 84 P HA -0.169 nan 4.420 nan 0.000 0.213 84 P C -0.523 176.817 177.300 0.066 0.000 1.170 84 P CA 1.232 64.360 63.100 0.047 0.000 0.893 84 P CB 0.197 31.921 31.700 0.040 0.000 0.784 85 R N -1.550 119.012 120.500 0.103 0.000 2.832 85 R HA 0.706 5.046 4.340 0.000 0.000 0.271 85 R C 0.911 177.210 176.300 -0.001 0.000 0.996 85 R CA -0.651 55.472 56.100 0.038 0.000 0.977 85 R CB 0.310 30.618 30.300 0.014 0.000 1.168 85 R HN -0.159 nan 8.270 nan 0.000 0.482 86 G N 0.244 109.017 108.800 -0.046 0.000 3.518 86 G HA2 0.202 4.162 3.960 0.000 0.000 0.273 86 G HA3 0.202 4.162 3.960 0.000 0.000 0.273 86 G C 0.432 175.218 174.900 -0.190 0.000 1.199 86 G CA -0.040 45.001 45.100 -0.097 0.000 0.899 86 G HN 0.714 nan 8.290 nan 0.000 0.533 87 G N 0.844 109.507 108.800 -0.229 0.000 3.078 87 G HA2 0.251 4.211 3.960 0.000 0.000 0.163 87 G HA3 0.251 4.211 3.960 0.000 0.000 0.163 87 G C 0.569 175.194 174.900 -0.458 0.000 1.894 87 G CA 0.620 45.564 45.100 -0.260 0.000 0.951 87 G HN 0.410 nan 8.290 nan 0.000 0.446 88 D N -0.822 119.295 120.400 -0.471 0.000 2.496 88 D HA 0.311 4.951 4.640 0.000 0.000 0.283 88 D C -0.285 175.426 176.300 -0.981 0.000 1.214 88 D CA -0.671 52.973 54.000 -0.593 0.000 1.089 88 D CB 0.267 40.907 40.800 -0.267 0.000 1.141 88 D HN 0.220 nan 8.370 nan 0.000 0.580 89 F N -1.152 118.618 119.950 -0.301 0.000 2.805 89 F HA 0.316 4.843 4.527 0.000 0.000 0.317 89 F C 0.167 175.713 175.800 -0.423 0.000 1.146 89 F CA -0.610 57.118 58.000 -0.453 0.000 1.265 89 F CB 0.549 39.495 39.000 -0.090 0.000 0.992 89 F HN -0.037 nan 8.300 nan 0.000 0.511 90 L N 1.835 122.875 121.223 -0.304 0.000 2.283 90 L HA 0.434 4.774 4.340 0.000 0.000 0.281 90 L C -1.190 175.563 176.870 -0.196 0.000 1.033 90 L CA -0.565 54.198 54.840 -0.129 0.000 0.848 90 L CB 0.392 42.425 42.059 -0.043 0.000 1.226 90 L HN 0.098 nan 8.230 nan 0.000 0.429 91 Y N 1.781 122.121 120.300 0.066 0.000 2.352 91 Y HA 0.310 4.860 4.550 0.000 0.000 0.326 91 Y C 1.020 176.937 175.900 0.027 0.000 1.166 91 Y CA -0.456 57.666 58.100 0.037 0.000 1.182 91 Y CB 1.710 40.195 38.460 0.042 0.000 1.216 91 Y HN 0.595 nan 8.280 nan 0.000 0.474 92 S N -0.027 115.781 115.700 0.181 0.000 2.614 92 S HA 0.093 4.563 4.470 0.000 0.000 0.265 92 S C 0.364 175.020 174.600 0.093 0.000 1.303 92 S CA -0.695 57.567 58.200 0.105 0.000 1.000 92 S CB 0.927 64.167 63.200 0.068 0.000 0.935 92 S HN 0.663 nan 8.310 nan 0.000 0.551 93 D N 0.647 121.081 120.400 0.057 0.000 2.178 93 D HA -0.054 4.586 4.640 0.000 0.000 0.201 93 D C 2.077 178.387 176.300 0.017 0.000 0.980 93 D CA 0.916 54.937 54.000 0.034 0.000 0.842 93 D CB -0.149 40.666 40.800 0.025 0.000 0.948 93 D HN 0.443 nan 8.370 nan 0.000 0.472 94 R N 0.712 121.225 120.500 0.021 0.000 2.091 94 R HA -0.102 4.239 4.340 0.000 0.000 0.238 94 R C 2.107 178.409 176.300 0.003 0.000 1.136 94 R CA 0.945 57.052 56.100 0.011 0.000 0.959 94 R CB -0.358 29.951 30.300 0.015 0.000 0.856 94 R HN 0.411 nan 8.270 nan 0.000 0.437 95 E N 0.374 120.587 120.200 0.022 0.000 2.072 95 E HA -0.067 4.283 4.350 0.000 0.000 0.190 95 E C 2.115 178.665 176.600 -0.083 0.000 0.982 95 E CA 0.691 57.094 56.400 0.006 0.000 0.803 95 E CB -0.123 29.645 29.700 0.113 0.000 0.755 95 E HN 0.251 nan 8.360 nan 0.000 0.453 96 I N 1.555 122.082 120.570 -0.071 0.000 2.248 96 I HA -0.329 3.841 4.170 0.000 0.000 0.248 96 I C 2.282 178.331 176.117 -0.112 0.000 1.107 96 I CA 1.271 62.496 61.300 -0.125 0.000 1.373 96 I CB -0.338 37.629 38.000 -0.055 0.000 1.055 96 I HN 0.157 nan 8.210 nan 0.000 0.418 97 E N 0.466 120.626 120.200 -0.067 0.000 2.021 97 E HA -0.231 4.120 4.350 0.000 0.000 0.200 97 E C 2.342 178.900 176.600 -0.071 0.000 1.015 97 E CA 1.922 58.288 56.400 -0.057 0.000 0.824 97 E CB -0.240 29.439 29.700 -0.034 0.000 0.762 97 E HN 0.285 nan 8.360 nan 0.000 0.454 98 V N 1.379 121.252 119.914 -0.068 0.000 2.380 98 V HA -0.333 3.787 4.120 0.000 0.000 0.251 98 V C 2.327 178.365 176.094 -0.093 0.000 1.063 98 V CA 1.894 64.155 62.300 -0.066 0.000 1.055 98 V CB -0.487 31.305 31.823 -0.051 0.000 0.657 98 V HN 0.326 nan 8.190 nan 0.000 0.455 99 M N -0.728 118.784 119.600 -0.148 0.000 2.059 99 M HA -0.224 4.257 4.480 0.000 0.000 0.259 99 M C 2.332 178.543 176.300 -0.148 0.000 1.072 99 M CA 2.022 57.210 55.300 -0.185 0.000 1.117 99 M CB -0.607 31.804 32.600 -0.316 0.000 1.320 99 M HN 0.179 nan 8.290 nan 0.000 0.408 100 K N 0.488 120.803 120.400 -0.142 0.000 2.044 100 K HA -0.169 4.151 4.320 0.000 0.000 0.210 100 K C 2.113 178.671 176.600 -0.070 0.000 1.049 100 K CA 1.682 57.904 56.287 -0.108 0.000 0.927 100 K CB -0.410 32.035 32.500 -0.091 0.000 0.713 100 K HN 0.340 nan 8.250 nan 0.000 0.443 101 A N 1.782 124.567 122.820 -0.058 0.000 1.908 101 A HA -0.237 4.083 4.320 0.000 0.000 0.218 101 A C 1.774 179.341 177.584 -0.028 0.000 1.181 101 A CA 1.990 54.006 52.037 -0.035 0.000 0.627 101 A CB -0.444 18.537 19.000 -0.031 0.000 0.818 101 A HN 0.221 nan 8.150 nan 0.000 0.445 102 D N -0.167 120.207 120.400 -0.043 0.000 2.117 102 D HA -0.080 4.560 4.640 0.000 0.000 0.198 102 D C 1.959 178.248 176.300 -0.018 0.000 0.982 102 D CA 1.098 55.078 54.000 -0.033 0.000 0.828 102 D CB -0.253 40.521 40.800 -0.043 0.000 0.967 102 D HN 0.525 nan 8.370 nan 0.000 0.464 103 I N 1.070 121.619 120.570 -0.034 0.000 2.099 103 I HA -0.300 3.870 4.170 0.000 0.000 0.239 103 I C 2.579 178.695 176.117 -0.003 0.000 1.066 103 I CA 1.217 62.503 61.300 -0.023 0.000 1.324 103 I CB -0.242 37.727 38.000 -0.052 0.000 1.037 103 I HN -0.083 nan 8.210 nan 0.000 0.401 104 R N 0.620 121.117 120.500 -0.006 0.000 2.103 104 R HA -0.187 4.153 4.340 0.000 0.000 0.242 104 R C 2.309 178.641 176.300 0.053 0.000 1.142 104 R CA 1.426 57.533 56.100 0.012 0.000 0.960 104 R CB -0.549 29.754 30.300 0.005 0.000 0.858 104 R HN 0.367 nan 8.270 nan 0.000 0.439 105 L N -0.039 121.227 121.223 0.072 0.000 2.109 105 L HA -0.088 4.252 4.340 0.000 0.000 0.207 105 L C 2.688 179.688 176.870 0.216 0.000 1.086 105 L CA 0.944 55.882 54.840 0.162 0.000 0.760 105 L CB -0.481 41.623 42.059 0.075 0.000 0.910 105 L HN 0.249 nan 8.230 nan 0.000 0.437 106 A N 1.393 124.273 122.820 0.100 0.000 1.858 106 A HA -0.245 4.075 4.320 0.000 0.000 0.216 106 A C 2.305 179.950 177.584 0.101 0.000 1.190 106 A CA 2.098 54.187 52.037 0.086 0.000 0.617 106 A CB -0.455 18.566 19.000 0.035 0.000 0.827 106 A HN 0.510 nan 8.150 nan 0.000 0.443 107 K N -0.335 120.099 120.400 0.056 0.000 2.097 107 K HA -0.024 4.296 4.320 0.000 0.000 0.206 107 K C 1.895 178.509 176.600 0.023 0.000 1.049 107 K CA 1.522 57.823 56.287 0.023 0.000 0.933 107 K CB -0.620 31.877 32.500 -0.005 0.000 0.717 107 K HN 0.349 nan 8.250 nan 0.000 0.442 108 L N 0.157 121.401 121.223 0.036 0.000 2.191 108 L HA -0.135 4.205 4.340 0.000 0.000 0.212 108 L C 1.280 178.032 176.870 -0.196 0.000 1.103 108 L CA 1.324 56.117 54.840 -0.078 0.000 0.769 108 L CB 0.005 42.014 42.059 -0.084 0.000 0.908 108 L HN 0.201 nan 8.230 nan 0.000 0.438 109 Y N -0.772 119.524 120.300 -0.007 0.000 2.458 109 Y HA 0.382 4.932 4.550 0.000 0.000 0.256 109 Y C 1.192 177.093 175.900 0.002 0.000 1.159 109 Y CA 0.214 58.313 58.100 -0.002 0.000 1.261 109 Y CB 0.837 39.297 38.460 0.000 0.000 1.119 109 Y HN 0.121 nan 8.280 nan 0.000 0.524 110 G N 0.548 109.406 108.800 0.097 0.000 2.618 110 G HA2 0.083 4.043 3.960 0.000 0.000 0.180 110 G HA3 0.083 4.043 3.960 0.000 0.000 0.180 110 G C -0.509 174.427 174.900 0.060 0.000 1.092 110 G CA -0.351 44.785 45.100 0.060 0.000 0.856 110 G HN 0.476 nan 8.290 nan 0.000 0.496 111 A N 0.364 123.208 122.820 0.040 0.000 2.253 111 A HA 0.669 4.989 4.320 0.000 0.000 0.316 111 A C 1.008 178.574 177.584 -0.030 0.000 1.327 111 A CA -0.009 52.039 52.037 0.018 0.000 0.917 111 A CB 0.479 19.481 19.000 0.003 0.000 1.162 111 A HN 0.280 nan 8.150 nan 0.000 0.535 112 D N 2.196 122.600 120.400 0.006 0.000 2.310 112 D HA 0.061 4.701 4.640 0.000 0.000 0.212 112 D C 0.890 177.038 176.300 -0.254 0.000 0.965 112 D CA 1.675 55.675 54.000 0.000 0.000 0.879 112 D CB 0.477 41.373 40.800 0.159 0.000 0.921 112 D HN 0.708 nan 8.370 nan 0.000 0.510 113 G N -0.274 108.156 108.800 -0.616 0.000 2.576 113 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 113 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 113 G C -1.796 172.624 174.900 -0.801 0.000 1.442 113 G CA -0.726 43.545 45.100 -1.381 0.000 0.792 113 G HN 0.017 nan 8.290 nan 0.000 0.491 114 L N -0.187 120.715 121.223 -0.534 0.000 2.370 114 L HA 0.767 5.107 4.340 0.000 0.000 0.266 114 L C -0.703 176.205 176.870 0.064 0.000 1.002 114 L CA -1.204 53.569 54.840 -0.111 0.000 0.818 114 L CB 2.575 44.640 42.059 0.011 0.000 1.325 114 L HN 0.328 nan 8.230 nan 0.000 0.418 115 V N 3.180 123.168 119.914 0.122 0.000 2.525 115 V HA 0.614 4.734 4.120 0.000 0.000 0.299 115 V C -0.886 175.268 176.094 0.100 0.000 1.034 115 V CA -0.476 61.854 62.300 0.050 0.000 0.863 115 V CB 1.446 33.191 31.823 -0.131 0.000 0.999 115 V HN 0.631 nan 8.190 nan 0.000 0.423 116 F N 2.284 122.247 119.950 0.022 0.000 2.773 116 F HA 0.984 5.511 4.527 0.000 0.000 0.314 116 F C -0.256 175.410 175.800 -0.224 0.000 1.160 116 F CA -0.705 57.277 58.000 -0.030 0.000 0.920 116 F CB 1.529 40.550 39.000 0.035 0.000 1.323 116 F HN 0.681 nan 8.300 nan 0.000 0.457 117 G N 0.074 108.883 108.800 0.015 0.000 2.696 117 G HA2 0.894 4.854 3.960 0.000 0.000 0.295 117 G HA3 0.894 4.854 3.960 0.000 0.000 0.295 117 G C -2.304 172.727 174.900 0.218 0.000 1.398 117 G CA -0.586 44.130 45.100 -0.640 0.000 0.920 117 G HN 1.635 nan 8.290 nan 0.000 0.492 118 A N 0.575 123.635 122.820 0.400 0.000 2.513 118 A HA 0.793 5.113 4.320 0.000 0.000 0.296 118 A C -1.341 176.521 177.584 0.465 0.000 1.052 118 A CA -0.460 51.902 52.037 0.542 0.000 0.714 118 A CB 1.103 20.442 19.000 0.565 0.000 1.279 118 A HN 0.868 nan 8.150 nan 0.000 0.397 119 L N 1.078 122.507 121.223 0.343 0.000 2.371 119 L HA 0.635 4.975 4.340 0.000 0.000 0.262 119 L C 0.284 177.264 176.870 0.183 0.000 1.006 119 L CA -0.812 54.177 54.840 0.248 0.000 0.818 119 L CB 2.535 44.720 42.059 0.210 0.000 1.354 119 L HN 0.720 nan 8.230 nan 0.000 0.415 120 T N -0.582 114.067 114.554 0.158 0.000 2.899 120 T HA 0.077 4.427 4.350 0.000 0.000 0.295 120 T C 1.088 175.842 174.700 0.091 0.000 1.033 120 T CA -0.471 61.705 62.100 0.127 0.000 1.084 120 T CB 1.002 69.957 68.868 0.147 0.000 0.979 120 T HN 0.650 nan 8.240 nan 0.000 0.532 121 E N 1.247 121.487 120.200 0.067 0.000 2.130 121 E HA -0.198 4.152 4.350 0.000 0.000 0.196 121 E C 1.222 177.833 176.600 0.017 0.000 0.998 121 E CA 1.198 57.620 56.400 0.036 0.000 0.806 121 E CB -0.070 29.647 29.700 0.028 0.000 0.738 121 E HN 0.563 nan 8.360 nan 0.000 0.459 122 D N -0.433 119.985 120.400 0.031 0.000 2.384 122 D HA -0.075 4.565 4.640 0.000 0.000 0.222 122 D C 1.449 177.657 176.300 -0.152 0.000 0.976 122 D CA 1.218 55.206 54.000 -0.019 0.000 0.915 122 D CB 0.408 41.277 40.800 0.115 0.000 0.896 122 D HN 0.456 nan 8.370 nan 0.000 0.523 123 G N 0.324 109.070 108.800 -0.090 0.000 2.232 123 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 123 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 123 G C 0.448 175.268 174.900 -0.133 0.000 0.996 123 G CA -0.242 44.788 45.100 -0.116 0.000 0.626 123 G HN 0.356 nan 8.290 nan 0.000 0.509 124 H N 0.003 119.082 119.070 0.014 0.000 2.703 124 H HA 0.429 4.985 4.556 0.000 0.000 0.377 124 H C 0.759 176.102 175.328 0.025 0.000 1.392 124 H CA 0.729 56.782 56.048 0.009 0.000 1.458 124 H CB 1.010 30.773 29.762 0.002 0.000 1.529 124 H HN 0.421 nan 8.280 nan 0.000 0.619 125 I N 1.316 121.979 120.570 0.155 0.000 2.331 125 I HA 0.012 4.182 4.170 0.000 0.000 0.292 125 I C 0.161 176.357 176.117 0.130 0.000 0.998 125 I CA -0.559 60.802 61.300 0.101 0.000 1.267 125 I CB 0.605 38.565 38.000 -0.066 0.000 1.386 125 I HN 0.366 nan 8.210 nan 0.000 0.476 126 D N 7.660 128.174 120.400 0.190 0.000 2.356 126 D HA -0.013 4.627 4.640 0.000 0.000 0.272 126 D C 0.810 177.218 176.300 0.179 0.000 1.337 126 D CA 0.372 54.483 54.000 0.185 0.000 0.970 126 D CB 0.852 41.788 40.800 0.226 0.000 1.092 126 D HN 0.592 nan 8.370 nan 0.000 0.516 127 K N 2.347 122.821 120.400 0.124 0.000 2.362 127 K HA -0.095 4.225 4.320 0.000 0.000 0.200 127 K C 1.126 177.802 176.600 0.128 0.000 1.046 127 K CA 0.843 57.199 56.287 0.115 0.000 0.952 127 K CB 0.549 33.089 32.500 0.067 0.000 0.753 127 K HN 0.522 nan 8.250 nan 0.000 0.466 128 E N 0.237 120.509 120.200 0.120 0.000 2.290 128 E HA 0.067 4.417 4.350 0.000 0.000 0.199 128 E C 1.849 178.514 176.600 0.108 0.000 0.912 128 E CA -0.086 56.373 56.400 0.099 0.000 0.924 128 E CB 0.190 29.933 29.700 0.071 0.000 0.901 128 E HN 0.085 nan 8.360 nan 0.000 0.487 129 L N 0.880 122.184 121.223 0.134 0.000 2.201 129 L HA -0.137 4.203 4.340 0.000 0.000 0.212 129 L C 2.025 178.989 176.870 0.157 0.000 1.105 129 L CA 0.744 55.660 54.840 0.125 0.000 0.775 129 L CB -0.035 42.120 42.059 0.159 0.000 0.913 129 L HN 0.321 nan 8.230 nan 0.000 0.440 130 C N -0.991 118.477 119.300 0.281 0.000 2.518 130 C HA -0.161 4.299 4.460 0.000 0.000 0.279 130 C C 2.699 177.871 174.990 0.303 0.000 1.279 130 C CA 0.565 59.860 59.018 0.462 0.000 1.703 130 C CB -0.349 27.773 27.740 0.637 0.000 2.072 130 C HN 0.542 nan 8.230 nan 0.000 0.487 131 M N 1.726 121.450 119.600 0.205 0.000 2.082 131 M HA -0.212 4.268 4.480 0.000 0.000 0.258 131 M C 2.318 178.657 176.300 0.065 0.000 1.069 131 M CA 2.580 57.950 55.300 0.117 0.000 1.102 131 M CB -0.153 32.501 32.600 0.090 0.000 1.336 131 M HN 0.589 nan 8.290 nan 0.000 0.404 132 S N -0.210 115.521 115.700 0.051 0.000 2.395 132 S HA -0.039 4.431 4.470 0.000 0.000 0.225 132 S C 1.798 176.383 174.600 -0.026 0.000 1.027 132 S CA 0.662 58.868 58.200 0.010 0.000 0.965 132 S CB -0.795 62.408 63.200 0.004 0.000 0.812 132 S HN 0.559 nan 8.310 nan 0.000 0.482 133 L N 0.668 121.858 121.223 -0.055 0.000 2.046 133 L HA -0.007 4.333 4.340 0.000 0.000 0.208 133 L C 2.887 179.699 176.870 -0.096 0.000 1.077 133 L CA 1.700 56.428 54.840 -0.187 0.000 0.747 133 L CB -0.405 41.345 42.059 -0.515 0.000 0.896 133 L HN 0.398 nan 8.230 nan 0.000 0.432 134 M N -0.702 118.920 119.600 0.037 0.000 2.229 134 M HA -0.174 4.306 4.480 0.000 0.000 0.264 134 M C 2.308 178.600 176.300 -0.014 0.000 1.063 134 M CA 1.694 57.021 55.300 0.044 0.000 1.114 134 M CB -0.073 32.497 32.600 -0.050 0.000 1.387 134 M HN 0.271 nan 8.290 nan 0.000 0.420 135 A N 0.906 123.715 122.820 -0.018 0.000 1.908 135 A HA -0.187 4.133 4.320 0.000 0.000 0.218 135 A C 1.859 179.427 177.584 -0.027 0.000 1.181 135 A CA 1.868 53.892 52.037 -0.022 0.000 0.627 135 A CB -1.020 17.971 19.000 -0.016 0.000 0.818 135 A HN 0.626 nan 8.150 nan 0.000 0.445 136 I N -0.927 119.623 120.570 -0.034 0.000 2.676 136 I HA -0.224 3.946 4.170 0.000 0.000 0.259 136 I C 2.287 178.386 176.117 -0.031 0.000 1.194 136 I CA 0.490 61.768 61.300 -0.038 0.000 1.473 136 I CB -0.381 37.586 38.000 -0.055 0.000 1.096 136 I HN 0.360 nan 8.210 nan 0.000 0.443 137 C N 0.312 119.599 119.300 -0.021 0.000 2.476 137 C HA -0.001 4.459 4.460 0.000 0.000 0.278 137 C C 1.741 176.715 174.990 -0.026 0.000 1.274 137 C CA -0.098 58.916 59.018 -0.006 0.000 1.713 137 C CB -0.925 26.845 27.740 0.050 0.000 2.039 137 C HN 0.330 nan 8.230 nan 0.000 0.484 138 R N 1.446 121.927 120.500 -0.032 0.000 2.698 138 R HA 0.046 4.386 4.340 0.000 0.000 0.266 138 R C -1.294 174.987 176.300 -0.032 0.000 1.026 138 R CA -0.170 55.908 56.100 -0.038 0.000 1.102 138 R CB 0.103 30.380 30.300 -0.038 0.000 0.978 138 R HN 0.372 nan 8.270 nan 0.000 0.436 139 P HA -0.036 nan 4.420 nan 0.000 0.245 139 P C 0.004 177.278 177.300 -0.042 0.000 1.212 139 P CA 0.547 63.628 63.100 -0.032 0.000 0.774 139 P CB 0.307 31.992 31.700 -0.025 0.000 0.999 140 L N 2.188 123.378 121.223 -0.056 0.000 2.499 140 L HA 0.114 4.454 4.340 0.000 0.000 0.281 140 L C -1.656 175.152 176.870 -0.103 0.000 1.234 140 L CA -1.536 53.250 54.840 -0.091 0.000 0.839 140 L CB -0.517 41.472 42.059 -0.117 0.000 1.104 140 L HN -0.053 nan 8.230 nan 0.000 0.500 141 P HA 0.194 nan 4.420 nan 0.000 0.279 141 P C -1.025 176.198 177.300 -0.127 0.000 1.239 141 P CA -0.233 62.814 63.100 -0.087 0.000 0.789 141 P CB 1.386 33.097 31.700 0.017 0.000 0.933 142 V N 2.826 122.726 119.914 -0.025 0.000 2.628 142 V HA 0.526 4.646 4.120 0.000 0.000 0.306 142 V C 0.158 176.388 176.094 0.227 0.000 1.045 142 V CA -0.299 62.011 62.300 0.016 0.000 0.905 142 V CB 2.014 33.743 31.823 -0.157 0.000 0.997 142 V HN 0.556 nan 8.190 nan 0.000 0.436 143 T N 4.287 119.018 114.554 0.296 0.000 2.881 143 T HA 0.508 4.858 4.350 0.000 0.000 0.291 143 T C -0.801 174.048 174.700 0.248 0.000 0.990 143 T CA -0.216 62.089 62.100 0.341 0.000 0.976 143 T CB 1.181 70.301 68.868 0.420 0.000 0.970 143 T HN 0.415 nan 8.240 nan 0.000 0.438 144 F N 3.532 123.385 119.950 -0.160 0.000 2.375 144 F HA 0.436 4.963 4.527 0.000 0.000 0.333 144 F C 0.844 176.466 175.800 -0.298 0.000 1.104 144 F CA 0.087 57.835 58.000 -0.421 0.000 1.149 144 F CB 0.683 39.161 39.000 -0.870 0.000 1.190 144 F HN 0.604 nan 8.300 nan 0.000 0.533 145 H N 2.844 121.564 119.070 -0.584 0.000 3.379 145 H HA 0.355 4.911 4.556 0.000 0.000 0.298 145 H C 1.059 176.232 175.328 -0.259 0.000 1.672 145 H CA -0.746 55.106 56.048 -0.327 0.000 1.446 145 H CB 1.147 30.742 29.762 -0.279 0.000 1.710 145 H HN 0.496 nan 8.280 nan 0.000 0.791 146 R N 0.247 120.711 120.500 -0.060 0.000 2.294 146 R HA -0.173 4.167 4.340 0.000 0.000 0.250 146 R C 1.993 178.220 176.300 -0.122 0.000 1.181 146 R CA 1.191 57.271 56.100 -0.033 0.000 1.016 146 R CB -0.304 30.014 30.300 0.030 0.000 0.869 146 R HN 0.518 nan 8.270 nan 0.000 0.476 147 A N 0.728 123.216 122.820 -0.553 0.000 1.997 147 A HA -0.248 4.072 4.320 0.000 0.000 0.221 147 A C 1.880 179.417 177.584 -0.077 0.000 1.172 147 A CA 1.392 52.942 52.037 -0.811 0.000 0.645 147 A CB -0.714 17.408 19.000 -1.463 0.000 0.813 147 A HN 0.468 nan 8.150 nan 0.000 0.454 148 F N 1.314 121.289 119.950 0.041 0.000 2.192 148 F HA -0.224 4.303 4.527 0.000 0.000 0.301 148 F C 1.506 177.315 175.800 0.016 0.000 1.079 148 F CA 2.096 60.168 58.000 0.120 0.000 1.303 148 F CB -0.096 38.967 39.000 0.103 0.000 1.024 148 F HN 0.263 nan 8.300 nan 0.000 0.494 149 D N 0.043 120.519 120.400 0.127 0.000 2.310 149 D HA -0.130 4.510 4.640 0.000 0.000 0.212 149 D C 1.625 177.901 176.300 -0.040 0.000 0.965 149 D CA 1.136 55.166 54.000 0.051 0.000 0.879 149 D CB -0.226 40.632 40.800 0.097 0.000 0.921 149 D HN 0.409 nan 8.370 nan 0.000 0.510 150 M N 0.433 120.010 119.600 -0.039 0.000 2.549 150 M HA 0.104 4.584 4.480 0.000 0.000 0.273 150 M C -0.200 176.061 176.300 -0.065 0.000 1.213 150 M CA -0.133 55.158 55.300 -0.015 0.000 0.976 150 M CB 1.298 33.944 32.600 0.077 0.000 1.457 150 M HN -0.322 nan 8.290 nan 0.000 0.485 151 V N -0.095 119.712 119.914 -0.179 0.000 2.785 151 V HA 0.014 4.134 4.120 0.000 0.000 0.300 151 V C 1.447 177.445 176.094 -0.159 0.000 1.062 151 V CA -0.368 61.813 62.300 -0.199 0.000 1.029 151 V CB 1.096 32.697 31.823 -0.370 0.000 1.024 151 V HN 0.419 nan 8.190 nan 0.000 0.477 152 H N 1.677 120.604 119.070 -0.238 0.000 2.363 152 H HA -0.004 4.552 4.556 0.000 0.000 0.301 152 H C 0.241 175.471 175.328 -0.163 0.000 1.074 152 H CA 1.434 57.352 56.048 -0.217 0.000 1.354 152 H CB 0.620 30.185 29.762 -0.329 0.000 1.397 152 H HN 0.682 nan 8.280 nan 0.000 0.516 153 D N 0.743 121.065 120.400 -0.130 0.000 2.404 153 D HA 0.132 4.772 4.640 0.000 0.000 0.267 153 D C -1.798 174.421 176.300 -0.136 0.000 1.194 153 D CA -1.876 52.053 54.000 -0.119 0.000 0.910 153 D CB 1.471 42.310 40.800 0.065 0.000 1.090 153 D HN 0.201 nan 8.370 nan 0.000 0.511 154 P HA -0.149 nan 4.420 nan 0.000 0.218 154 P C 1.814 179.107 177.300 -0.013 0.000 1.148 154 P CA 0.716 63.680 63.100 -0.226 0.000 0.822 154 P CB 0.601 32.212 31.700 -0.148 0.000 0.784 155 M N -0.153 119.443 119.600 -0.006 0.000 2.059 155 M HA -0.118 4.362 4.480 0.000 0.000 0.259 155 M C 2.350 178.670 176.300 0.034 0.000 1.072 155 M CA 2.328 57.645 55.300 0.028 0.000 1.117 155 M CB -0.889 31.717 32.600 0.010 0.000 1.320 155 M HN -0.088 nan 8.290 nan 0.000 0.408 156 A N -0.120 122.713 122.820 0.021 0.000 2.067 156 A HA 0.041 4.361 4.320 0.000 0.000 0.219 156 A C 2.158 179.757 177.584 0.024 0.000 1.158 156 A CA 1.580 53.635 52.037 0.030 0.000 0.661 156 A CB -0.760 18.270 19.000 0.051 0.000 0.801 156 A HN 0.553 nan 8.150 nan 0.000 0.452 157 A N -0.831 121.991 122.820 0.003 0.000 2.119 157 A HA 0.196 4.517 4.320 0.000 0.000 0.216 157 A C 2.009 179.655 177.584 0.104 0.000 1.152 157 A CA 0.896 52.921 52.037 -0.019 0.000 0.708 157 A CB -0.342 18.517 19.000 -0.235 0.000 0.805 157 A HN 0.496 nan 8.150 nan 0.000 0.460 158 L N -0.879 120.426 121.223 0.136 0.000 2.068 158 L HA -0.064 4.276 4.340 0.000 0.000 0.204 158 L C 2.414 179.298 176.870 0.024 0.000 1.076 158 L CA 1.005 55.899 54.840 0.090 0.000 0.753 158 L CB -0.245 41.859 42.059 0.077 0.000 0.910 158 L HN 0.299 nan 8.230 nan 0.000 0.439 159 E N -0.385 119.830 120.200 0.026 0.000 2.110 159 E HA -0.180 4.170 4.350 0.000 0.000 0.193 159 E C 2.016 178.626 176.600 0.017 0.000 0.988 159 E CA 1.622 58.033 56.400 0.019 0.000 0.804 159 E CB -0.467 29.244 29.700 0.018 0.000 0.745 159 E HN 0.462 nan 8.360 nan 0.000 0.458 160 T N 1.725 116.283 114.554 0.007 0.000 2.746 160 T HA -0.095 4.255 4.350 0.000 0.000 0.267 160 T C 2.092 176.802 174.700 0.018 0.000 1.039 160 T CA 0.844 62.947 62.100 0.005 0.000 1.142 160 T CB -0.188 68.668 68.868 -0.020 0.000 0.866 160 T HN 0.104 nan 8.240 nan 0.000 0.444 161 L N 0.190 121.394 121.223 -0.032 0.000 2.156 161 L HA 0.044 4.384 4.340 0.000 0.000 0.208 161 L C 2.356 179.306 176.870 0.132 0.000 1.095 161 L CA 0.750 55.581 54.840 -0.015 0.000 0.770 161 L CB -0.457 41.456 42.059 -0.242 0.000 0.914 161 L HN 0.262 nan 8.230 nan 0.000 0.439 162 L N -0.967 120.296 121.223 0.066 0.000 2.023 162 L HA -0.139 4.201 4.340 0.000 0.000 0.205 162 L C 2.543 179.457 176.870 0.073 0.000 1.073 162 L CA 1.486 56.367 54.840 0.068 0.000 0.745 162 L CB -0.994 41.086 42.059 0.034 0.000 0.900 162 L HN 0.217 nan 8.230 nan 0.000 0.435 163 T N 0.480 115.070 114.554 0.061 0.000 2.929 163 T HA -0.111 4.239 4.350 0.000 0.000 0.271 163 T C 1.816 176.557 174.700 0.068 0.000 1.085 163 T CA 1.038 63.169 62.100 0.052 0.000 1.125 163 T CB -0.166 68.727 68.868 0.041 0.000 0.874 163 T HN 0.207 nan 8.240 nan 0.000 0.494 164 L N 0.194 121.486 121.223 0.115 0.000 2.558 164 L HA 0.286 4.626 4.340 0.000 0.000 0.225 164 L C 1.821 178.728 176.870 0.062 0.000 1.128 164 L CA 0.271 55.191 54.840 0.134 0.000 0.868 164 L CB -0.360 41.864 42.059 0.276 0.000 1.006 164 L HN 0.462 nan 8.230 nan 0.000 0.454 165 G N 0.132 108.979 108.800 0.078 0.000 2.182 165 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 165 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 165 G C 0.008 174.895 174.900 -0.022 0.000 1.042 165 G CA -0.480 44.629 45.100 0.015 0.000 0.775 165 G HN 0.137 nan 8.290 nan 0.000 0.501 166 F N 0.289 120.248 119.950 0.015 0.000 2.484 166 F HA 0.390 4.918 4.527 0.000 0.000 0.360 166 F C 1.634 177.438 175.800 0.007 0.000 1.101 166 F CA 0.491 58.499 58.000 0.013 0.000 1.251 166 F CB 1.002 39.998 39.000 -0.006 0.000 1.132 166 F HN 0.242 nan 8.300 nan 0.000 0.570 167 E N 2.103 122.416 120.200 0.189 0.000 2.072 167 E HA 0.013 4.363 4.350 0.000 0.000 0.190 167 E C 0.172 176.843 176.600 0.119 0.000 0.982 167 E CA 0.989 57.468 56.400 0.132 0.000 0.803 167 E CB 0.417 30.195 29.700 0.131 0.000 0.755 167 E HN 0.543 nan 8.360 nan 0.000 0.453 168 R N -0.992 119.597 120.500 0.147 0.000 2.799 168 R HA 0.506 4.846 4.340 0.000 0.000 0.270 168 R C -1.559 174.707 176.300 -0.058 0.000 1.010 168 R CA -0.896 55.225 56.100 0.034 0.000 0.916 168 R CB 2.504 32.820 30.300 0.027 0.000 1.228 168 R HN -0.148 nan 8.270 nan 0.000 0.469 169 V N 1.620 121.421 119.914 -0.188 0.000 2.735 169 V HA 0.478 4.598 4.120 0.000 0.000 0.310 169 V C -0.502 175.369 176.094 -0.372 0.000 1.061 169 V CA -0.949 61.156 62.300 -0.325 0.000 0.913 169 V CB 2.096 33.616 31.823 -0.506 0.000 1.005 169 V HN 0.517 nan 8.190 nan 0.000 0.428 170 L N 3.041 123.982 121.223 -0.469 0.000 2.295 170 L HA 0.773 5.113 4.340 0.000 0.000 0.285 170 L C -0.478 176.260 176.870 -0.220 0.000 1.035 170 L CA 0.221 54.834 54.840 -0.379 0.000 0.806 170 L CB 1.866 43.611 42.059 -0.524 0.000 1.214 170 L HN 0.863 nan 8.230 nan 0.000 0.426 171 T N 0.514 114.987 114.554 -0.135 0.000 3.041 171 T HA 0.146 4.496 4.350 0.000 0.000 0.321 171 T C 0.088 174.796 174.700 0.012 0.000 1.184 171 T CA -0.509 61.571 62.100 -0.033 0.000 1.050 171 T CB 1.772 70.575 68.868 -0.109 0.000 1.159 171 T HN 0.610 nan 8.240 nan 0.000 0.469 172 S N 0.565 116.299 115.700 0.056 0.000 2.601 172 S HA 0.475 4.945 4.470 0.000 0.000 0.244 172 S C 1.458 176.092 174.600 0.056 0.000 1.001 172 S CA 0.167 58.396 58.200 0.049 0.000 0.984 172 S CB -0.107 63.122 63.200 0.047 0.000 0.842 172 S HN 1.697 nan 8.310 nan 0.000 0.474 173 G N 0.506 109.354 108.800 0.080 0.000 2.221 173 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 173 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 173 G C 0.557 175.498 174.900 0.068 0.000 1.041 173 G CA -0.386 44.762 45.100 0.080 0.000 0.807 173 G HN 1.391 nan 8.290 nan 0.000 0.502 174 C N -0.939 118.410 119.300 0.082 0.000 4.365 174 C HA -0.051 4.409 4.460 0.000 0.000 0.299 174 C C 0.374 175.378 174.990 0.023 0.000 1.409 174 C CA 1.106 60.146 59.018 0.036 0.000 2.007 174 C CB -2.167 25.567 27.740 -0.010 0.000 1.264 174 C HN 0.995 nan 8.230 nan 0.000 0.777 175 D N -1.398 119.022 120.400 0.033 0.000 2.654 175 D HA 0.370 5.011 4.640 0.000 0.000 0.231 175 D C 0.948 177.265 176.300 0.029 0.000 1.239 175 D CA 0.379 54.393 54.000 0.024 0.000 0.790 175 D CB 1.366 42.176 40.800 0.017 0.000 1.480 175 D HN 0.205 nan 8.370 nan 0.000 0.442 176 S N 0.612 116.326 115.700 0.024 0.000 2.434 176 S HA -0.179 4.291 4.470 0.000 0.000 0.243 176 S C 0.990 175.607 174.600 0.028 0.000 1.045 176 S CA 1.607 59.822 58.200 0.026 0.000 1.019 176 S CB -0.498 62.713 63.200 0.019 0.000 0.811 176 S HN 0.639 nan 8.310 nan 0.000 0.485 177 S N -1.292 114.423 115.700 0.025 0.000 2.671 177 S HA 0.840 5.310 4.470 0.000 0.000 0.277 177 S C 0.658 175.273 174.600 0.024 0.000 1.165 177 S CA -0.465 57.750 58.200 0.025 0.000 0.822 177 S CB 1.135 64.345 63.200 0.017 0.000 1.150 177 S HN 0.480 nan 8.310 nan 0.000 0.479 178 A N 0.710 123.544 122.820 0.023 0.000 1.898 178 A HA 0.111 4.431 4.320 0.000 0.000 0.216 178 A C 2.019 179.605 177.584 0.004 0.000 1.181 178 A CA 1.309 53.356 52.037 0.018 0.000 0.620 178 A CB -1.147 17.865 19.000 0.019 0.000 0.819 178 A HN 0.881 nan 8.150 nan 0.000 0.442 179 L N -0.607 120.613 121.223 -0.005 0.000 2.012 179 L HA -0.208 4.132 4.340 0.000 0.000 0.210 179 L C 2.624 179.491 176.870 -0.005 0.000 1.073 179 L CA 1.898 56.730 54.840 -0.013 0.000 0.748 179 L CB -0.398 41.650 42.059 -0.018 0.000 0.891 179 L HN 0.413 nan 8.230 nan 0.000 0.431 180 E N -0.242 119.959 120.200 0.001 0.000 2.118 180 E HA -0.185 4.165 4.350 0.000 0.000 0.195 180 E C 1.741 178.345 176.600 0.007 0.000 0.992 180 E CA 1.388 57.791 56.400 0.004 0.000 0.804 180 E CB -0.215 29.490 29.700 0.007 0.000 0.741 180 E HN 0.611 nan 8.360 nan 0.000 0.458 181 G N 0.219 109.027 108.800 0.013 0.000 3.189 181 G HA2 0.050 4.010 3.960 0.000 0.000 0.225 181 G HA3 0.050 4.010 3.960 0.000 0.000 0.225 181 G C 1.479 176.389 174.900 0.017 0.000 1.159 181 G CA -0.382 44.729 45.100 0.019 0.000 0.763 181 G HN 0.101 nan 8.290 nan 0.000 0.549 182 L N 1.154 122.381 121.223 0.008 0.000 1.997 182 L HA -0.118 4.222 4.340 0.000 0.000 0.216 182 L C 0.341 177.216 176.870 0.008 0.000 1.074 182 L CA 2.025 56.868 54.840 0.005 0.000 0.763 182 L CB -0.897 41.160 42.059 -0.004 0.000 0.890 182 L HN 0.177 nan 8.230 nan 0.000 0.434 183 P HA -0.225 nan 4.420 nan 0.000 0.216 183 P C 1.718 179.025 177.300 0.013 0.000 1.150 183 P CA 1.489 64.593 63.100 0.007 0.000 0.843 183 P CB -0.059 31.644 31.700 0.004 0.000 0.787 184 L N -0.966 120.268 121.223 0.019 0.000 2.209 184 L HA 0.067 4.407 4.340 0.000 0.000 0.207 184 L C 2.453 179.347 176.870 0.040 0.000 1.094 184 L CA 1.154 56.013 54.840 0.031 0.000 0.790 184 L CB -1.145 40.937 42.059 0.038 0.000 0.932 184 L HN -0.189 nan 8.230 nan 0.000 0.447 185 I N -0.733 119.856 120.570 0.031 0.000 2.252 185 I HA -0.289 3.881 4.170 0.000 0.000 0.245 185 I C 2.251 178.375 176.117 0.012 0.000 1.102 185 I CA 1.033 62.345 61.300 0.019 0.000 1.385 185 I CB -0.246 37.762 38.000 0.013 0.000 1.064 185 I HN 0.200 nan 8.210 nan 0.000 0.414 186 K N 0.610 121.018 120.400 0.014 0.000 2.009 186 K HA -0.236 4.084 4.320 0.000 0.000 0.210 186 K C 2.226 178.833 176.600 0.012 0.000 1.049 186 K CA 1.538 57.833 56.287 0.013 0.000 0.929 186 K CB -0.384 32.123 32.500 0.011 0.000 0.714 186 K HN 0.178 nan 8.250 nan 0.000 0.440 187 R N 1.391 121.900 120.500 0.014 0.000 2.133 187 R HA -0.167 4.173 4.340 0.000 0.000 0.247 187 R C 2.150 178.460 176.300 0.017 0.000 1.151 187 R CA 1.419 57.528 56.100 0.016 0.000 0.971 187 R CB -0.297 30.014 30.300 0.018 0.000 0.866 187 R HN 0.182 nan 8.270 nan 0.000 0.447 188 L N 0.131 121.365 121.223 0.019 0.000 2.156 188 L HA -0.120 4.220 4.340 0.000 0.000 0.208 188 L C 2.361 179.225 176.870 -0.009 0.000 1.095 188 L CA 0.937 55.784 54.840 0.011 0.000 0.770 188 L CB -0.237 41.823 42.059 0.001 0.000 0.914 188 L HN 0.256 nan 8.230 nan 0.000 0.439 189 I N -0.429 120.136 120.570 -0.008 0.000 2.394 189 I HA -0.211 3.959 4.170 0.000 0.000 0.251 189 I C 2.483 178.599 176.117 -0.002 0.000 1.136 189 I CA 0.916 62.211 61.300 -0.008 0.000 1.425 189 I CB -0.198 37.803 38.000 0.002 0.000 1.079 189 I HN 0.296 nan 8.210 nan 0.000 0.425 190 E N 0.621 120.822 120.200 0.003 0.000 2.033 190 E HA -0.243 4.107 4.350 0.000 0.000 0.189 190 E C 1.977 178.579 176.600 0.004 0.000 0.979 190 E CA 0.777 57.180 56.400 0.004 0.000 0.802 190 E CB -0.618 29.086 29.700 0.006 0.000 0.763 190 E HN 0.548 nan 8.360 nan 0.000 0.449 191 Q N 1.131 120.935 119.800 0.007 0.000 2.029 191 Q HA -0.136 4.204 4.340 0.000 0.000 0.209 191 Q C 0.197 176.200 176.000 0.006 0.000 0.999 191 Q CA 1.641 57.449 55.803 0.009 0.000 0.857 191 Q CB -0.015 28.733 28.738 0.016 0.000 0.926 191 Q HN 0.143 nan 8.270 nan 0.000 0.415 192 A N 2.324 125.145 122.820 0.002 0.000 2.273 192 A HA 0.261 4.581 4.320 0.000 0.000 0.320 192 A C -0.778 176.803 177.584 -0.005 0.000 1.358 192 A CA -0.772 51.264 52.037 -0.001 0.000 0.910 192 A CB 0.420 19.416 19.000 -0.005 0.000 1.159 192 A HN 0.278 nan 8.150 nan 0.000 0.526 193 K N 2.697 123.095 120.400 -0.003 0.000 2.284 193 K HA 0.380 4.700 4.320 0.000 0.000 0.287 193 K C 0.749 177.346 176.600 -0.006 0.000 1.081 193 K CA 0.424 56.709 56.287 -0.004 0.000 0.910 193 K CB 0.384 32.883 32.500 -0.002 0.000 1.088 193 K HN 1.576 nan 8.250 nan 0.000 0.478 194 G N 4.186 112.981 108.800 -0.009 0.000 2.216 194 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 194 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 194 G C 1.023 175.919 174.900 -0.006 0.000 0.981 194 G CA 0.841 45.935 45.100 -0.010 0.000 0.658 194 G HN 0.756 nan 8.290 nan 0.000 0.539 195 R N -0.701 119.797 120.500 -0.003 0.000 2.237 195 R HA 0.368 4.708 4.340 0.000 0.000 0.219 195 R C 1.091 177.395 176.300 0.007 0.000 1.080 195 R CA 1.211 57.313 56.100 0.003 0.000 0.995 195 R CB 0.339 30.642 30.300 0.006 0.000 0.875 195 R HN 0.569 nan 8.270 nan 0.000 0.462 196 I N -0.196 120.372 120.570 -0.003 0.000 2.743 196 I HA 0.110 4.280 4.170 0.000 0.000 0.292 196 I C -1.224 174.878 176.117 -0.023 0.000 1.343 196 I CA -0.869 60.428 61.300 -0.005 0.000 1.038 196 I CB 2.338 40.328 38.000 -0.015 0.000 1.311 196 I HN -0.324 nan 8.210 nan 0.000 0.426 197 V N 7.541 127.444 119.914 -0.018 0.000 2.415 197 V HA 0.162 4.282 4.120 0.000 0.000 0.267 197 V C -0.002 176.054 176.094 -0.063 0.000 1.042 197 V CA -0.275 62.007 62.300 -0.030 0.000 1.000 197 V CB 0.988 32.798 31.823 -0.021 0.000 1.015 197 V HN 0.394 nan 8.190 nan 0.000 0.478 198 V N 7.546 127.418 119.914 -0.071 0.000 2.385 198 V HA 0.348 4.468 4.120 0.000 0.000 0.269 198 V C 0.260 176.315 176.094 -0.065 0.000 1.043 198 V CA -0.175 62.058 62.300 -0.112 0.000 0.906 198 V CB 1.077 32.829 31.823 -0.119 0.000 0.995 198 V HN 0.791 nan 8.190 nan 0.000 0.467 199 M N 8.503 128.051 119.600 -0.088 0.000 2.101 199 M HA 0.391 4.871 4.480 0.000 0.000 0.340 199 M C -2.494 173.804 176.300 -0.004 0.000 1.057 199 M CA -1.799 53.490 55.300 -0.020 0.000 0.984 199 M CB 2.105 34.683 32.600 -0.036 0.000 1.560 199 M HN 0.347 nan 8.290 nan 0.000 0.435 200 P HA 0.112 nan 4.420 nan 0.000 0.268 200 P C 0.018 177.388 177.300 0.117 0.000 1.205 200 P CA 0.248 63.388 63.100 0.067 0.000 0.771 200 P CB 1.137 32.880 31.700 0.071 0.000 0.858 201 G N 1.689 110.538 108.800 0.082 0.000 2.453 201 G HA2 0.131 4.091 3.960 0.000 0.000 0.184 201 G HA3 0.131 4.091 3.960 0.000 0.000 0.184 201 G C 0.732 175.702 174.900 0.115 0.000 1.342 201 G CA 0.114 45.288 45.100 0.124 0.000 0.771 201 G HN 0.679 nan 8.290 nan 0.000 0.956 202 G N 1.190 110.029 108.800 0.066 0.000 2.472 202 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 202 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 202 G C 1.057 175.993 174.900 0.060 0.000 0.898 202 G CA 0.675 45.810 45.100 0.059 0.000 1.645 202 G HN 1.326 nan 8.290 nan 0.000 0.459 203 G N 2.309 111.156 108.800 0.078 0.000 2.222 203 G HA2 -0.139 3.821 3.960 0.000 0.000 0.234 203 G HA3 -0.139 3.821 3.960 0.000 0.000 0.234 203 G C 0.197 175.119 174.900 0.037 0.000 0.698 203 G CA 0.510 45.647 45.100 0.061 0.000 1.094 203 G HN 1.454 nan 8.290 nan 0.000 0.316 204 I N -0.192 120.403 120.570 0.042 0.000 2.530 204 I HA 0.850 5.020 4.170 0.000 0.000 0.297 204 I C 0.212 176.317 176.117 -0.020 0.000 1.011 204 I CA -0.988 60.307 61.300 -0.009 0.000 1.107 204 I CB 2.428 40.401 38.000 -0.045 0.000 1.285 204 I HN 0.203 nan 8.210 nan 0.000 0.436 205 T N 1.623 116.145 114.554 -0.052 0.000 2.887 205 T HA 0.204 4.554 4.350 0.000 0.000 0.292 205 T C 0.482 175.136 174.700 -0.076 0.000 1.087 205 T CA -0.237 61.837 62.100 -0.045 0.000 1.009 205 T CB 1.880 70.730 68.868 -0.029 0.000 1.203 205 T HN 0.808 nan 8.240 nan 0.000 0.518 206 D N 0.794 121.158 120.400 -0.059 0.000 2.190 206 D HA -0.227 4.413 4.640 0.000 0.000 0.200 206 D C 1.646 177.901 176.300 -0.076 0.000 0.992 206 D CA 1.162 55.120 54.000 -0.070 0.000 0.854 206 D CB -0.154 40.619 40.800 -0.045 0.000 0.936 206 D HN 0.567 nan 8.370 nan 0.000 0.462 207 R N -0.018 120.445 120.500 -0.061 0.000 2.276 207 R HA 0.046 4.386 4.340 0.000 0.000 0.203 207 R C 1.039 177.298 176.300 -0.067 0.000 1.017 207 R CA 1.215 57.281 56.100 -0.056 0.000 1.010 207 R CB -0.703 29.573 30.300 -0.040 0.000 0.900 207 R HN 0.386 nan 8.270 nan 0.000 0.469 208 N N 0.510 119.159 118.700 -0.084 0.000 2.168 208 N HA -0.019 4.721 4.740 0.000 0.000 0.216 208 N C 1.458 176.886 175.510 -0.138 0.000 1.259 208 N CA -0.220 52.775 53.050 -0.092 0.000 0.902 208 N CB -0.202 38.244 38.487 -0.068 0.000 1.079 208 N HN 0.164 nan 8.380 nan 0.000 0.507 209 L N 1.002 122.111 121.223 -0.190 0.000 1.991 209 L HA -0.288 4.052 4.340 0.000 0.000 0.221 209 L C 2.658 179.358 176.870 -0.284 0.000 1.079 209 L CA 2.204 56.859 54.840 -0.309 0.000 0.778 209 L CB -0.320 41.508 42.059 -0.385 0.000 0.893 209 L HN 0.307 nan 8.230 nan 0.000 0.437 210 Q N -0.461 119.202 119.800 -0.228 0.000 2.077 210 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 210 Q C 2.377 178.284 176.000 -0.155 0.000 0.989 210 Q CA 2.062 57.743 55.803 -0.203 0.000 0.853 210 Q CB -0.169 28.480 28.738 -0.149 0.000 0.907 210 Q HN 0.405 nan 8.270 nan 0.000 0.418 211 R N -0.105 120.323 120.500 -0.119 0.000 2.120 211 R HA -0.128 4.212 4.340 0.000 0.000 0.234 211 R C 2.179 178.430 176.300 -0.082 0.000 1.123 211 R CA 1.295 57.345 56.100 -0.084 0.000 0.975 211 R CB -0.150 30.110 30.300 -0.067 0.000 0.866 211 R HN 0.357 nan 8.270 nan 0.000 0.446 212 I N 0.329 120.833 120.570 -0.110 0.000 2.233 212 I HA -0.277 3.893 4.170 0.000 0.000 0.243 212 I C 2.099 178.167 176.117 -0.082 0.000 1.093 212 I CA 0.959 62.203 61.300 -0.093 0.000 1.380 212 I CB -0.081 37.850 38.000 -0.114 0.000 1.067 212 I HN 0.175 nan 8.210 nan 0.000 0.413 213 L N 0.196 121.337 121.223 -0.137 0.000 1.973 213 L HA -0.211 4.129 4.340 0.000 0.000 0.208 213 L C 2.452 179.309 176.870 -0.021 0.000 1.073 213 L CA 1.650 56.433 54.840 -0.095 0.000 0.746 213 L CB -0.778 41.106 42.059 -0.292 0.000 0.891 213 L HN 0.198 nan 8.230 nan 0.000 0.433 214 E N 0.007 120.175 120.200 -0.054 0.000 2.219 214 E HA -0.199 4.151 4.350 0.000 0.000 0.198 214 E C 2.048 178.648 176.600 -0.001 0.000 0.998 214 E CA 0.961 57.355 56.400 -0.010 0.000 0.818 214 E CB -0.245 29.437 29.700 -0.031 0.000 0.741 214 E HN 0.605 nan 8.360 nan 0.000 0.477 215 G N 0.580 109.371 108.800 -0.015 0.000 2.396 215 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 215 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 215 G C 1.714 176.618 174.900 0.007 0.000 1.166 215 G CA 0.863 45.958 45.100 -0.008 0.000 0.793 215 G HN 0.383 nan 8.290 nan 0.000 0.533 216 S N -0.951 114.758 115.700 0.014 0.000 2.427 216 S HA 0.359 4.829 4.470 0.000 0.000 0.224 216 S C 2.002 176.629 174.600 0.045 0.000 1.047 216 S CA 1.235 59.451 58.200 0.027 0.000 0.953 216 S CB -0.029 63.188 63.200 0.028 0.000 0.824 216 S HN 1.540 nan 8.310 nan 0.000 0.502 217 G N 1.378 110.223 108.800 0.076 0.000 2.175 217 G HA2 -0.072 3.888 3.960 0.000 0.000 0.244 217 G HA3 -0.072 3.888 3.960 0.000 0.000 0.244 217 G C 0.301 175.276 174.900 0.125 0.000 0.982 217 G CA 0.006 45.164 45.100 0.097 0.000 0.641 217 G HN 1.275 nan 8.290 nan 0.000 0.527 218 A N 0.055 122.958 122.820 0.139 0.000 2.520 218 A HA 0.573 4.893 4.320 0.000 0.000 0.235 218 A C 1.442 179.175 177.584 0.248 0.000 1.065 218 A CA 1.682 53.809 52.037 0.150 0.000 0.764 218 A CB 0.279 19.364 19.000 0.142 0.000 1.002 218 A HN 0.853 nan 8.150 nan 0.000 0.502 219 T N 0.848 115.487 114.554 0.143 0.000 3.022 219 T HA 0.213 4.563 4.350 0.000 0.000 0.250 219 T C 0.442 175.241 174.700 0.165 0.000 1.060 219 T CA 0.766 62.917 62.100 0.086 0.000 1.013 219 T CB 0.042 68.874 68.868 -0.060 0.000 0.982 219 T HN 0.753 nan 8.240 nan 0.000 0.508 220 E N 0.552 120.849 120.200 0.162 0.000 2.331 220 E HA 0.565 4.915 4.350 0.000 0.000 0.275 220 E C -1.794 174.902 176.600 0.160 0.000 0.895 220 E CA -1.075 55.370 56.400 0.076 0.000 0.753 220 E CB 1.748 31.432 29.700 -0.027 0.000 1.216 220 E HN 0.251 nan 8.360 nan 0.000 0.434 221 F N 0.931 120.904 119.950 0.038 0.000 2.601 221 F HA 0.495 5.022 4.527 0.000 0.000 0.309 221 F C -1.289 174.541 175.800 0.050 0.000 1.089 221 F CA -0.983 57.040 58.000 0.039 0.000 0.940 221 F CB 1.289 40.305 39.000 0.026 0.000 1.273 221 F HN 0.374 nan 8.300 nan 0.000 0.450 222 H N 2.790 121.959 119.070 0.165 0.000 2.458 222 H HA 0.744 5.300 4.556 0.000 0.000 0.330 222 H C -0.925 174.521 175.328 0.195 0.000 1.111 222 H CA -0.187 55.916 56.048 0.091 0.000 1.245 222 H CB 1.748 31.546 29.762 0.059 0.000 1.456 222 H HN 1.193 nan 8.280 nan 0.000 0.488 223 C N 2.066 121.257 119.300 -0.182 0.000 3.336 223 C HA 0.489 4.949 4.460 0.000 0.000 0.339 223 C C 1.013 175.905 174.990 -0.164 0.000 1.468 223 C CA -0.207 58.805 59.018 -0.010 0.000 1.287 223 C CB 1.248 29.073 27.740 0.143 0.000 1.682 223 C HN 0.762 nan 8.230 nan 0.000 0.451 224 S N -0.518 115.171 115.700 -0.018 0.000 2.566 224 S HA 0.428 4.898 4.470 0.000 0.000 0.234 224 S C 1.387 175.982 174.600 -0.008 0.000 1.075 224 S CA 1.548 59.741 58.200 -0.011 0.000 0.926 224 S CB -0.456 62.774 63.200 0.049 0.000 0.811 224 S HN 2.724 nan 8.310 nan 0.000 0.518 225 A N 1.464 124.289 122.820 0.008 0.000 2.640 225 A HA -0.210 4.110 4.320 0.000 0.000 0.300 225 A C 0.375 177.961 177.584 0.003 0.000 1.499 225 A CA 1.097 53.138 52.037 0.007 0.000 0.759 225 A CB -1.991 17.014 19.000 0.008 0.000 1.048 225 A HN 0.621 nan 8.150 nan 0.000 0.450 226 R N -0.126 120.378 120.500 0.006 0.000 2.549 226 R HA 0.754 5.094 4.340 0.000 0.000 0.259 226 R C 0.422 176.722 176.300 -0.001 0.000 1.095 226 R CA 0.376 56.478 56.100 0.004 0.000 1.148 226 R CB 1.169 31.475 30.300 0.009 0.000 1.181 226 R HN 1.065 nan 8.270 nan 0.000 0.571 227 S N -1.245 114.452 115.700 -0.005 0.000 2.542 227 S HA 0.108 4.578 4.470 0.000 0.000 0.276 227 S C -0.685 173.904 174.600 -0.019 0.000 1.148 227 S CA -0.980 57.213 58.200 -0.011 0.000 0.886 227 S CB 1.611 64.804 63.200 -0.011 0.000 1.109 227 S HN 0.525 nan 8.310 nan 0.000 0.458 228 T N 1.921 116.458 114.554 -0.028 0.000 2.916 228 T HA 0.376 4.726 4.350 0.000 0.000 0.303 228 T C -0.026 174.647 174.700 -0.044 0.000 1.025 228 T CA 0.069 62.142 62.100 -0.045 0.000 1.142 228 T CB -0.059 68.771 68.868 -0.063 0.000 0.947 228 T HN 0.745 nan 8.240 nan 0.000 0.544 229 R N 3.447 123.918 120.500 -0.049 0.000 2.744 229 R HA 0.375 4.715 4.340 0.000 0.000 0.279 229 R C -1.013 175.255 176.300 -0.053 0.000 0.977 229 R CA -0.813 55.263 56.100 -0.040 0.000 0.906 229 R CB 1.334 31.620 30.300 -0.023 0.000 1.197 229 R HN 0.645 nan 8.270 nan 0.000 0.463 230 D N 0.570 120.944 120.400 -0.043 0.000 2.388 230 D HA 0.087 4.727 4.640 0.000 0.000 0.254 230 D C -0.253 176.034 176.300 -0.022 0.000 1.111 230 D CA -0.007 53.966 54.000 -0.046 0.000 0.993 230 D CB 1.779 42.556 40.800 -0.037 0.000 1.118 230 D HN 0.378 nan 8.370 nan 0.000 0.502 231 S N -1.167 114.526 115.700 -0.011 0.000 2.584 231 S HA 0.298 4.768 4.470 0.000 0.000 0.270 231 S C 1.150 175.759 174.600 0.015 0.000 1.346 231 S CA -0.031 58.178 58.200 0.015 0.000 1.018 231 S CB 0.920 64.141 63.200 0.034 0.000 0.899 231 S HN 0.478 nan 8.310 nan 0.000 0.542 232 G N 2.260 111.074 108.800 0.023 0.000 2.986 232 G HA2 0.151 4.111 3.960 0.000 0.000 0.213 232 G HA3 0.151 4.111 3.960 0.000 0.000 0.213 232 G C 0.287 175.208 174.900 0.035 0.000 1.156 232 G CA -0.292 44.822 45.100 0.024 0.000 0.763 232 G HN 0.610 nan 8.290 nan 0.000 0.547 233 M N 0.989 120.615 119.600 0.042 0.000 2.238 233 M HA 0.305 4.785 4.480 0.000 0.000 0.350 233 M C 1.096 177.433 176.300 0.061 0.000 1.321 233 M CA 0.413 55.749 55.300 0.060 0.000 1.097 233 M CB 0.892 33.530 32.600 0.064 0.000 1.713 233 M HN -0.063 nan 8.290 nan 0.000 0.455 234 K N 3.651 124.104 120.400 0.089 0.000 2.367 234 K HA 0.143 4.463 4.320 0.000 0.000 0.194 234 K C -0.634 176.060 176.600 0.157 0.000 1.027 234 K CA 0.075 56.418 56.287 0.094 0.000 1.075 234 K CB 0.381 32.930 32.500 0.082 0.000 0.845 234 K HN 0.551 nan 8.250 nan 0.000 0.529 235 F N 1.402 121.361 119.950 0.015 0.000 2.507 235 F HA 0.501 5.028 4.527 0.000 0.000 0.325 235 F C -0.850 174.961 175.800 0.018 0.000 1.116 235 F CA -0.964 57.044 58.000 0.014 0.000 0.930 235 F CB 1.175 40.182 39.000 0.011 0.000 1.146 235 F HN -0.345 nan 8.300 nan 0.000 0.447 236 R N 4.404 124.373 120.500 -0.885 0.000 2.651 236 R HA 0.265 4.605 4.340 0.000 0.000 0.278 236 R C -1.466 174.330 176.300 -0.839 0.000 1.010 236 R CA -0.785 54.889 56.100 -0.711 0.000 0.896 236 R CB 2.093 32.229 30.300 -0.274 0.000 1.211 236 R HN 0.856 nan 8.270 nan 0.000 0.456 237 N N 0.214 118.573 118.700 -0.568 0.000 2.487 237 N HA 0.116 4.856 4.740 0.000 0.000 0.292 237 N C 0.220 175.626 175.510 -0.173 0.000 1.108 237 N CA -0.016 52.843 53.050 -0.318 0.000 0.956 237 N CB 1.346 39.742 38.487 -0.151 0.000 1.176 237 N HN 0.401 nan 8.380 nan 0.000 0.484 238 S N 1.364 116.997 115.700 -0.111 0.000 2.355 238 S HA -0.131 4.339 4.470 0.000 0.000 0.222 238 S C 1.854 176.421 174.600 -0.056 0.000 1.031 238 S CA 1.544 59.702 58.200 -0.070 0.000 0.993 238 S CB -0.158 63.016 63.200 -0.043 0.000 0.859 238 S HN 0.801 nan 8.310 nan 0.000 0.453 239 S N 1.004 116.676 115.700 -0.047 0.000 2.458 239 S HA 0.138 4.608 4.470 0.000 0.000 0.223 239 S C 0.804 175.375 174.600 -0.049 0.000 1.019 239 S CA -0.187 57.990 58.200 -0.038 0.000 0.937 239 S CB -0.648 62.539 63.200 -0.023 0.000 0.788 239 S HN 0.190 nan 8.310 nan 0.000 0.511 240 V N 3.405 123.285 119.914 -0.058 0.000 2.814 240 V HA 0.403 4.523 4.120 0.000 0.000 0.307 240 V C 1.041 177.079 176.094 -0.093 0.000 1.089 240 V CA 0.318 62.580 62.300 -0.063 0.000 1.212 240 V CB -0.818 30.971 31.823 -0.058 0.000 0.912 240 V HN 0.994 nan 8.190 nan 0.000 0.497 252 S N 2.691 118.152 115.700 -0.398 0.000 2.614 252 S HA 0.647 5.117 4.470 0.000 0.000 0.259 252 S C -1.419 173.038 174.600 -0.238 0.000 1.118 252 S CA -0.762 57.226 58.200 -0.353 0.000 1.065 252 S CB 0.294 63.210 63.200 -0.474 0.000 1.121 252 S HN 0.930 nan 8.310 nan 0.000 0.458 253 L N 0.195 121.367 121.223 -0.083 0.000 2.375 253 L HA 0.742 5.082 4.340 0.000 0.000 0.268 253 L C -0.612 176.238 176.870 -0.033 0.000 1.058 253 L CA -0.979 53.845 54.840 -0.026 0.000 0.803 253 L CB 1.005 43.073 42.059 0.015 0.000 1.212 253 L HN 0.494 nan 8.230 nan 0.000 0.451 254 K N 2.231 122.624 120.400 -0.012 0.000 2.347 254 K HA 0.509 4.829 4.320 0.000 0.000 0.262 254 K C -0.972 175.628 176.600 0.001 0.000 1.052 254 K CA -0.585 55.696 56.287 -0.010 0.000 0.946 254 K CB 1.885 34.383 32.500 -0.004 0.000 1.220 254 K HN 0.441 nan 8.250 nan 0.000 0.450 255 V N 2.006 121.919 119.914 -0.003 0.000 2.743 255 V HA 0.178 4.298 4.120 0.000 0.000 0.301 255 V C 0.557 176.652 176.094 0.001 0.000 1.057 255 V CA -0.762 61.539 62.300 0.002 0.000 1.006 255 V CB 1.715 33.538 31.823 0.000 0.000 1.024 255 V HN 0.697 nan 8.190 nan 0.000 0.473 256 T N 2.626 117.182 114.554 0.003 0.000 2.930 256 T HA 0.129 4.479 4.350 0.000 0.000 0.306 256 T C -0.230 174.469 174.700 -0.001 0.000 1.045 256 T CA 0.128 62.228 62.100 -0.000 0.000 1.134 256 T CB 0.369 69.235 68.868 -0.002 0.000 0.961 256 T HN 0.847 nan 8.240 nan 0.000 0.545 257 D N 1.609 122.008 120.400 -0.002 0.000 2.193 257 D HA 0.316 4.956 4.640 0.000 0.000 0.244 257 D C 1.081 177.380 176.300 -0.001 0.000 1.064 257 D CA -0.722 53.277 54.000 -0.002 0.000 0.845 257 D CB 1.178 41.976 40.800 -0.003 0.000 1.148 257 D HN 0.164 nan 8.370 nan 0.000 0.464 258 V N 2.932 122.846 119.914 -0.001 0.000 2.261 258 V HA -0.198 3.922 4.120 0.000 0.000 0.246 258 V C 2.240 178.334 176.094 0.001 0.000 1.047 258 V CA 2.054 64.355 62.300 0.000 0.000 1.015 258 V CB -1.096 30.727 31.823 0.000 0.000 0.642 258 V HN 0.676 nan 8.190 nan 0.000 0.446 259 T N -0.046 114.508 114.554 0.000 0.000 2.708 259 T HA -0.225 4.125 4.350 0.000 0.000 0.266 259 T C 1.983 176.683 174.700 0.001 0.000 1.037 259 T CA 1.929 64.029 62.100 0.000 0.000 1.146 259 T CB -0.269 68.598 68.868 -0.002 0.000 0.865 259 T HN 0.367 nan 8.240 nan 0.000 0.435 260 K N 1.168 121.568 120.400 0.000 0.000 2.063 260 K HA -0.044 4.276 4.320 0.000 0.000 0.208 260 K C 2.068 178.673 176.600 0.009 0.000 1.048 260 K CA 1.069 57.357 56.287 0.002 0.000 0.928 260 K CB -0.853 31.648 32.500 0.000 0.000 0.713 260 K HN 0.158 nan 8.250 nan 0.000 0.442 261 V N 0.782 120.702 119.914 0.010 0.000 2.295 261 V HA -0.218 3.902 4.120 0.000 0.000 0.246 261 V C 2.555 178.663 176.094 0.023 0.000 1.049 261 V CA 2.170 64.481 62.300 0.018 0.000 1.024 261 V CB -0.505 31.321 31.823 0.006 0.000 0.648 261 V HN 0.400 nan 8.190 nan 0.000 0.447 262 R N -0.248 120.261 120.500 0.014 0.000 2.091 262 R HA -0.186 4.154 4.340 0.000 0.000 0.238 262 R C 2.315 178.624 176.300 0.015 0.000 1.136 262 R CA 2.204 58.312 56.100 0.014 0.000 0.959 262 R CB -0.438 29.866 30.300 0.008 0.000 0.856 262 R HN 0.602 nan 8.270 nan 0.000 0.437 263 T N 1.221 115.781 114.554 0.009 0.000 2.737 263 T HA -0.109 4.241 4.350 0.000 0.000 0.265 263 T C 1.842 176.544 174.700 0.002 0.000 1.038 263 T CA 1.265 63.366 62.100 0.001 0.000 1.144 263 T CB -0.166 68.698 68.868 -0.007 0.000 0.866 263 T HN 0.153 nan 8.240 nan 0.000 0.434 264 L N 1.596 122.830 121.223 0.017 0.000 2.046 264 L HA -0.129 4.211 4.340 0.000 0.000 0.208 264 L C 2.803 179.724 176.870 0.085 0.000 1.077 264 L CA 1.152 56.014 54.840 0.036 0.000 0.747 264 L CB -0.655 41.460 42.059 0.093 0.000 0.896 264 L HN 0.317 nan 8.230 nan 0.000 0.432 265 N N 0.427 119.179 118.700 0.087 0.000 2.069 265 N HA -0.223 4.517 4.740 0.000 0.000 0.191 265 N C 1.841 177.386 175.510 0.058 0.000 1.031 265 N CA 1.786 54.887 53.050 0.084 0.000 0.852 265 N CB 0.062 38.579 38.487 0.049 0.000 1.018 265 N HN 0.333 nan 8.380 nan 0.000 0.423 266 A N 1.708 124.546 122.820 0.031 0.000 1.865 266 A HA -0.139 4.181 4.320 0.000 0.000 0.217 266 A C 2.387 179.973 177.584 0.003 0.000 1.191 266 A CA 1.441 53.488 52.037 0.017 0.000 0.623 266 A CB -0.953 18.051 19.000 0.006 0.000 0.826 266 A HN 0.498 nan 8.150 nan 0.000 0.444 267 I N -0.747 119.811 120.570 -0.019 0.000 2.700 267 I HA -0.143 4.027 4.170 0.000 0.000 0.261 267 I C 2.295 178.359 176.117 -0.089 0.000 1.219 267 I CA 1.315 62.580 61.300 -0.058 0.000 1.463 267 I CB -0.040 37.908 38.000 -0.085 0.000 1.092 267 I HN 0.287 nan 8.210 nan 0.000 0.452 268 A N 0.714 123.510 122.820 -0.040 0.000 1.929 268 A HA -0.153 4.167 4.320 0.000 0.000 0.216 268 A C 2.289 179.899 177.584 0.043 0.000 1.176 268 A CA 1.466 53.484 52.037 -0.031 0.000 0.628 268 A CB -0.390 18.709 19.000 0.165 0.000 0.816 268 A HN 0.468 nan 8.150 nan 0.000 0.444 269 K N -0.357 120.086 120.400 0.072 0.000 2.155 269 K HA -0.106 4.214 4.320 0.000 0.000 0.203 269 K C 1.898 178.543 176.600 0.074 0.000 1.052 269 K CA 1.094 57.441 56.287 0.100 0.000 0.948 269 K CB -0.198 32.343 32.500 0.069 0.000 0.728 269 K HN 0.440 nan 8.250 nan 0.000 0.448 270 N N 1.393 120.106 118.700 0.022 0.000 2.137 270 N HA -0.133 4.607 4.740 0.000 0.000 0.190 270 N C 0.062 175.580 175.510 0.014 0.000 1.017 270 N CA 0.947 54.001 53.050 0.005 0.000 0.859 270 N CB -0.050 38.422 38.487 -0.025 0.000 1.002 270 N HN 0.047 nan 8.380 nan 0.000 0.428 271 I N 1.459 122.025 120.570 -0.006 0.000 2.371 271 I HA 0.149 4.319 4.170 0.000 0.000 0.290 271 I C 0.437 176.693 176.117 0.231 0.000 1.028 271 I CA -0.214 61.105 61.300 0.031 0.000 1.345 271 I CB 0.489 38.393 38.000 -0.159 0.000 1.407 271 I HN 0.110 nan 8.210 nan 0.000 0.501 272 L N 0.000 121.329 121.223 0.177 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.932 54.840 0.153 0.000 0.813 272 L CB 0.000 42.173 42.059 0.190 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502