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 1pcz_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDMSKVKLRI ENIVASVDLF AQLDLEKVLD LcPNSKYNPE EFPGIIcHLD DATA SEQUENCE DPKVALLIFS SGKLVVTGAK SVQDIERAVA KLAQKLKSIG VKFKRAPQID DATA SEQUENCE VQNMVFSGDI GREFNLDVVA LTLPNCEYEP EQFPGVIYRV KEPKSVILLF DATA SEQUENCE SSGKIVCSGA KSEADAWEAV RKLLRELDKY GLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.118 176.094 0.039 0.000 1.182 2 V CA 0.000 62.324 62.300 0.039 0.000 1.235 2 V CB 0.000 31.853 31.823 0.050 0.000 1.184 3 D N 3.540 123.967 120.400 0.045 0.000 2.518 3 D HA 0.349 4.989 4.640 0.000 0.000 0.230 3 D C 0.777 177.116 176.300 0.063 0.000 1.138 3 D CA -0.450 53.575 54.000 0.042 0.000 0.964 3 D CB 1.305 42.124 40.800 0.031 0.000 1.011 3 D HN 0.467 nan 8.370 nan 0.000 0.517 4 M N 1.742 121.384 119.600 0.071 0.000 2.539 4 M HA -0.125 4.355 4.480 0.000 0.000 0.261 4 M C 1.913 178.276 176.300 0.105 0.000 1.069 4 M CA 0.745 56.111 55.300 0.111 0.000 1.081 4 M CB -0.258 32.400 32.600 0.096 0.000 1.412 4 M HN 0.410 nan 8.290 nan 0.000 0.482 5 S N -0.648 115.091 115.700 0.065 0.000 2.420 5 S HA -0.197 4.273 4.470 0.000 0.000 0.237 5 S C 1.684 176.328 174.600 0.073 0.000 1.023 5 S CA 1.364 59.597 58.200 0.054 0.000 0.991 5 S CB -0.415 62.805 63.200 0.033 0.000 0.792 5 S HN 0.617 nan 8.310 nan 0.000 0.488 6 K N 0.429 120.881 120.400 0.086 0.000 2.387 6 K HA 0.343 4.663 4.320 0.000 0.000 0.203 6 K C -0.772 175.899 176.600 0.119 0.000 1.030 6 K CA -0.149 56.191 56.287 0.087 0.000 1.099 6 K CB 1.184 33.722 32.500 0.063 0.000 0.863 6 K HN 0.191 nan 8.250 nan 0.000 0.529 7 V N 2.579 122.592 119.914 0.165 0.000 2.432 7 V HA 0.155 4.275 4.120 0.000 0.000 0.271 7 V C -0.081 176.195 176.094 0.304 0.000 1.046 7 V CA -0.250 62.168 62.300 0.196 0.000 0.945 7 V CB 0.803 32.770 31.823 0.240 0.000 0.992 7 V HN 0.129 nan 8.190 nan 0.000 0.471 8 K N 5.112 125.609 120.400 0.161 0.000 2.328 8 K HA 0.810 5.130 4.320 0.000 0.000 0.246 8 K C -1.284 175.298 176.600 -0.030 0.000 0.955 8 K CA -0.699 55.700 56.287 0.187 0.000 0.817 8 K CB 2.543 35.124 32.500 0.135 0.000 1.208 8 K HN 0.431 nan 8.250 nan 0.000 0.432 9 L N 2.526 123.758 121.223 0.016 0.000 2.505 9 L HA 0.458 4.798 4.340 0.000 0.000 0.266 9 L C -1.412 175.544 176.870 0.143 0.000 0.954 9 L CA -0.668 54.070 54.840 -0.171 0.000 0.852 9 L CB 2.098 43.636 42.059 -0.868 0.000 1.282 9 L HN 0.739 nan 8.230 nan 0.000 0.403 10 R N 3.564 124.192 120.500 0.213 0.000 2.532 10 R HA 0.499 4.839 4.340 0.000 0.000 0.297 10 R C -0.852 175.613 176.300 0.275 0.000 0.984 10 R CA -0.861 55.397 56.100 0.264 0.000 0.884 10 R CB 2.195 32.587 30.300 0.153 0.000 1.182 10 R HN 0.422 nan 8.270 nan 0.000 0.442 11 I N 3.081 123.812 120.570 0.268 0.000 2.821 11 I HA -0.089 4.081 4.170 0.000 0.000 0.294 11 I C 0.335 176.367 176.117 -0.141 0.000 1.210 11 I CA 0.692 61.882 61.300 -0.185 0.000 1.430 11 I CB 0.571 38.507 38.000 -0.107 0.000 1.356 11 I HN 0.812 nan 8.210 nan 0.000 0.563 12 E N 4.609 124.665 120.200 -0.240 0.000 2.330 12 E HA 0.139 4.489 4.350 0.000 0.000 0.200 12 E C -0.147 176.373 176.600 -0.134 0.000 0.922 12 E CA 0.193 56.519 56.400 -0.124 0.000 0.935 12 E CB 0.189 29.840 29.700 -0.082 0.000 0.917 12 E HN 0.732 nan 8.360 nan 0.000 0.491 13 N N -0.335 118.238 118.700 -0.212 0.000 2.815 13 N HA 0.265 5.005 4.740 0.000 0.000 0.253 13 N C -1.907 173.490 175.510 -0.188 0.000 1.202 13 N CA -0.327 52.631 53.050 -0.154 0.000 0.925 13 N CB 1.399 39.824 38.487 -0.103 0.000 1.622 13 N HN -0.193 nan 8.380 nan 0.000 0.497 14 I N 1.973 122.472 120.570 -0.118 0.000 2.499 14 I HA 0.477 4.647 4.170 0.000 0.000 0.288 14 I C -0.872 175.215 176.117 -0.051 0.000 1.048 14 I CA -1.130 60.116 61.300 -0.090 0.000 1.062 14 I CB 1.999 39.959 38.000 -0.067 0.000 1.238 14 I HN 0.193 nan 8.210 nan 0.000 0.426 15 V N 4.842 124.736 119.914 -0.035 0.000 2.448 15 V HA 0.734 4.854 4.120 0.000 0.000 0.295 15 V C 0.049 176.141 176.094 -0.003 0.000 1.025 15 V CA -0.357 61.933 62.300 -0.016 0.000 0.859 15 V CB 1.761 33.579 31.823 -0.009 0.000 0.988 15 V HN 0.866 nan 8.190 nan 0.000 0.431 16 A N 3.665 126.486 122.820 0.001 0.000 2.342 16 A HA 0.808 5.128 4.320 0.000 0.000 0.323 16 A C -0.066 177.526 177.584 0.014 0.000 1.125 16 A CA -0.508 51.533 52.037 0.006 0.000 0.785 16 A CB 1.408 20.409 19.000 0.001 0.000 1.221 16 A HN 0.697 nan 8.150 nan 0.000 0.463 17 S N 0.790 116.499 115.700 0.015 0.000 2.489 17 S HA 0.503 4.973 4.470 0.000 0.000 0.277 17 S C -0.138 174.458 174.600 -0.005 0.000 1.230 17 S CA -0.411 57.799 58.200 0.016 0.000 1.053 17 S CB 0.815 64.021 63.200 0.009 0.000 0.955 17 S HN 0.574 nan 8.310 nan 0.000 0.488 18 V N 2.846 122.752 119.914 -0.014 0.000 2.680 18 V HA 0.504 4.624 4.120 0.000 0.000 0.309 18 V C -0.599 175.418 176.094 -0.128 0.000 1.052 18 V CA -0.821 61.445 62.300 -0.057 0.000 0.908 18 V CB 2.179 33.973 31.823 -0.049 0.000 1.001 18 V HN 0.727 nan 8.190 nan 0.000 0.431 19 D N 2.589 122.837 120.400 -0.254 0.000 2.505 19 D HA 0.423 5.063 4.640 0.000 0.000 0.250 19 D C 0.491 176.438 176.300 -0.589 0.000 1.164 19 D CA -0.311 53.348 54.000 -0.568 0.000 0.870 19 D CB 1.936 42.120 40.800 -1.026 0.000 1.160 19 D HN 0.382 nan 8.370 nan 0.000 0.549 20 L N 2.787 123.824 121.223 -0.311 0.000 2.341 20 L HA 0.119 4.459 4.340 0.000 0.000 0.214 20 L C 0.262 177.247 176.870 0.192 0.000 1.115 20 L CA 0.157 54.971 54.840 -0.045 0.000 0.820 20 L CB -0.234 41.894 42.059 0.114 0.000 0.944 20 L HN 0.443 nan 8.230 nan 0.000 0.452 21 F N 0.273 120.303 119.950 0.133 0.000 2.695 21 F HA -0.172 4.355 4.527 0.000 0.000 0.305 21 F C 0.177 176.077 175.800 0.166 0.000 1.044 21 F CA 0.543 58.614 58.000 0.119 0.000 1.049 21 F CB -1.949 37.109 39.000 0.096 0.000 1.267 21 F HN 0.169 nan 8.300 nan 0.000 0.828 22 A N 1.153 124.114 122.820 0.234 0.000 2.498 22 A HA 0.560 4.880 4.320 0.000 0.000 0.305 22 A C -0.457 177.164 177.584 0.063 0.000 1.031 22 A CA -0.795 51.322 52.037 0.133 0.000 0.998 22 A CB 0.669 19.747 19.000 0.130 0.000 1.429 22 A HN 0.410 nan 8.150 nan 0.000 0.387 23 Q N 1.572 121.388 119.800 0.027 0.000 2.386 23 Q HA 0.516 4.857 4.340 0.000 0.000 0.282 23 Q C -1.031 174.955 176.000 -0.022 0.000 1.050 23 Q CA 0.859 56.665 55.803 0.006 0.000 0.918 23 Q CB 0.265 29.003 28.738 -0.000 0.000 1.266 23 Q HN 0.654 nan 8.270 nan 0.000 0.423 24 L N 2.402 123.607 121.223 -0.029 0.000 2.370 24 L HA 0.435 4.775 4.340 0.000 0.000 0.266 24 L C -0.839 175.983 176.870 -0.080 0.000 1.002 24 L CA -1.115 53.692 54.840 -0.054 0.000 0.818 24 L CB 2.008 44.038 42.059 -0.048 0.000 1.325 24 L HN 0.668 nan 8.230 nan 0.000 0.418 25 D N 1.938 122.286 120.400 -0.086 0.000 2.485 25 D HA 0.212 4.853 4.640 0.000 0.000 0.221 25 D C 0.785 176.999 176.300 -0.144 0.000 1.112 25 D CA -0.435 53.509 54.000 -0.093 0.000 0.911 25 D CB 1.053 41.818 40.800 -0.060 0.000 1.019 25 D HN 0.234 nan 8.370 nan 0.000 0.516 26 L N 3.051 124.120 121.223 -0.257 0.000 2.081 26 L HA -0.161 4.180 4.340 0.000 0.000 0.212 26 L C 2.132 178.828 176.870 -0.289 0.000 1.080 26 L CA 1.489 56.085 54.840 -0.407 0.000 0.754 26 L CB -0.623 40.898 42.059 -0.897 0.000 0.893 26 L HN 0.508 nan 8.230 nan 0.000 0.433 27 E N -0.511 119.585 120.200 -0.173 0.000 2.118 27 E HA -0.200 4.150 4.350 0.000 0.000 0.195 27 E C 2.116 178.704 176.600 -0.019 0.000 0.992 27 E CA 0.859 57.252 56.400 -0.011 0.000 0.804 27 E CB -0.068 29.663 29.700 0.053 0.000 0.741 27 E HN 0.422 nan 8.360 nan 0.000 0.458 28 K N 0.529 120.902 120.400 -0.044 0.000 2.067 28 K HA 0.017 4.337 4.320 0.000 0.000 0.203 28 K C 2.372 178.951 176.600 -0.036 0.000 1.048 28 K CA 0.373 56.642 56.287 -0.031 0.000 0.954 28 K CB -0.668 31.811 32.500 -0.035 0.000 0.737 28 K HN 0.001 nan 8.250 nan 0.000 0.444 29 V N 2.549 122.426 119.914 -0.062 0.000 2.370 29 V HA -0.252 3.868 4.120 0.000 0.000 0.252 29 V C 2.448 178.518 176.094 -0.039 0.000 1.068 29 V CA 1.487 63.753 62.300 -0.057 0.000 1.061 29 V CB -0.628 31.138 31.823 -0.096 0.000 0.656 29 V HN 0.221 nan 8.190 nan 0.000 0.455 30 L N 0.048 121.247 121.223 -0.039 0.000 2.129 30 L HA -0.243 4.097 4.340 0.000 0.000 0.212 30 L C 2.433 179.309 176.870 0.011 0.000 1.087 30 L CA 1.717 56.556 54.840 -0.001 0.000 0.757 30 L CB -0.808 41.268 42.059 0.028 0.000 0.896 30 L HN 0.428 nan 8.230 nan 0.000 0.434 31 D N -0.050 120.353 120.400 0.005 0.000 2.149 31 D HA -0.174 4.466 4.640 0.000 0.000 0.198 31 D C 2.149 178.456 176.300 0.011 0.000 0.990 31 D CA 1.014 55.020 54.000 0.010 0.000 0.839 31 D CB -0.118 40.685 40.800 0.005 0.000 0.948 31 D HN 0.212 nan 8.370 nan 0.000 0.460 32 L N 0.450 121.678 121.223 0.008 0.000 2.291 32 L HA -0.018 4.322 4.340 0.000 0.000 0.214 32 L C 0.725 177.605 176.870 0.016 0.000 1.120 32 L CA 0.401 55.248 54.840 0.012 0.000 0.799 32 L CB -0.946 41.119 42.059 0.011 0.000 0.925 32 L HN 0.047 nan 8.230 nan 0.000 0.446 33 c N 1.365 119.976 118.600 0.018 0.000 2.239 33 c HA 0.392 4.962 4.570 0.000 0.000 0.323 33 c C -2.023 172.092 174.090 0.042 0.000 1.205 33 c CA -1.580 54.769 56.329 0.033 0.000 1.584 33 c CB 0.655 43.183 42.510 0.031 0.000 2.201 33 c HN 0.128 nan 8.230 nan 0.000 0.475 34 P HA 0.109 nan 4.420 nan 0.000 0.265 34 P C 0.501 177.820 177.300 0.032 0.000 1.222 34 P CA 0.891 64.010 63.100 0.031 0.000 0.767 34 P CB 0.193 31.907 31.700 0.024 0.000 0.801 35 N N -0.812 117.903 118.700 0.025 0.000 2.936 35 N HA -0.173 4.567 4.740 0.000 0.000 0.236 35 N C 0.181 175.717 175.510 0.044 0.000 0.930 35 N CA 0.908 53.970 53.050 0.020 0.000 0.966 35 N CB -1.317 37.164 38.487 -0.009 0.000 1.090 35 N HN 0.437 nan 8.380 nan 0.000 0.592 36 S N 0.566 116.307 115.700 0.068 0.000 2.572 36 S HA 0.273 4.743 4.470 0.000 0.000 0.279 36 S C 0.120 174.774 174.600 0.090 0.000 1.341 36 S CA 0.249 58.506 58.200 0.096 0.000 1.043 36 S CB 0.721 63.973 63.200 0.087 0.000 0.887 36 S HN 0.056 nan 8.310 nan 0.000 0.516 37 K N 2.404 122.872 120.400 0.114 0.000 2.426 37 K HA 0.327 4.647 4.320 0.000 0.000 0.251 37 K C -1.598 175.124 176.600 0.203 0.000 0.941 37 K CA -0.579 55.782 56.287 0.123 0.000 0.808 37 K CB 1.591 34.143 32.500 0.087 0.000 1.265 37 K HN 0.688 nan 8.250 nan 0.000 0.432 38 Y N 2.248 122.570 120.300 0.037 0.000 2.338 38 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 38 Y C -1.085 174.836 175.900 0.037 0.000 0.965 38 Y CA -1.199 56.922 58.100 0.034 0.000 1.208 38 Y CB 0.839 39.305 38.460 0.010 0.000 1.132 38 Y HN 0.467 nan 8.280 nan 0.000 0.469 39 N N 9.337 127.934 118.700 -0.173 0.000 2.716 39 N HA 0.158 4.899 4.740 0.000 0.000 0.253 39 N C -2.473 172.893 175.510 -0.240 0.000 1.170 39 N CA -1.266 51.635 53.050 -0.248 0.000 0.807 39 N CB 1.899 40.351 38.487 -0.057 0.000 1.183 39 N HN 0.451 nan 8.380 nan 0.000 0.524 40 P HA -0.182 nan 4.420 nan 0.000 0.220 40 P C 0.793 178.056 177.300 -0.063 0.000 1.144 40 P CA 1.432 64.402 63.100 -0.216 0.000 0.800 40 P CB 0.429 31.966 31.700 -0.271 0.000 0.772 41 E N -0.019 120.137 120.200 -0.073 0.000 2.489 41 E HA -0.082 4.268 4.350 0.000 0.000 0.193 41 E C 1.569 178.187 176.600 0.029 0.000 1.057 41 E CA 0.484 56.875 56.400 -0.016 0.000 0.866 41 E CB -0.061 29.622 29.700 -0.028 0.000 0.916 41 E HN 0.272 nan 8.360 nan 0.000 0.500 42 E N 0.304 120.537 120.200 0.056 0.000 2.175 42 E HA 0.139 4.490 4.350 0.000 0.000 0.195 42 E C -0.646 176.101 176.600 0.245 0.000 0.934 42 E CA 0.243 56.710 56.400 0.112 0.000 0.870 42 E CB 0.358 30.116 29.700 0.096 0.000 0.838 42 E HN 0.092 nan 8.360 nan 0.000 0.474 43 F N 0.407 120.393 119.950 0.061 0.000 2.622 43 F HA 0.377 4.904 4.527 0.000 0.000 0.318 43 F C -2.410 173.501 175.800 0.185 0.000 1.135 43 F CA -2.460 55.611 58.000 0.119 0.000 1.015 43 F CB 1.904 40.970 39.000 0.110 0.000 1.275 43 F HN -0.186 nan 8.300 nan 0.000 0.457 44 P HA 0.078 nan 4.420 nan 0.000 0.220 44 P C 0.541 177.731 177.300 -0.184 0.000 1.148 44 P CA 1.200 64.223 63.100 -0.128 0.000 0.803 44 P CB 0.393 32.055 31.700 -0.062 0.000 0.782 45 G N 0.262 108.514 108.800 -0.913 0.000 2.671 45 G HA2 0.619 4.579 3.960 0.000 0.000 0.275 45 G HA3 0.619 4.579 3.960 0.000 0.000 0.275 45 G C -0.512 174.228 174.900 -0.267 0.000 1.368 45 G CA -0.794 43.836 45.100 -0.784 0.000 1.044 45 G HN 0.189 nan 8.290 nan 0.000 0.543 46 I N -2.626 117.841 120.570 -0.171 0.000 2.646 46 I HA 0.614 4.785 4.170 0.000 0.000 0.299 46 I C -0.837 175.327 176.117 0.079 0.000 1.036 46 I CA -1.215 60.128 61.300 0.072 0.000 1.074 46 I CB 2.460 40.442 38.000 -0.029 0.000 1.258 46 I HN 0.244 nan 8.210 nan 0.000 0.430 47 I N 4.942 125.576 120.570 0.107 0.000 2.287 47 I HA 0.215 4.385 4.170 0.000 0.000 0.290 47 I C -0.318 175.771 176.117 -0.048 0.000 1.069 47 I CA -0.349 60.938 61.300 -0.021 0.000 1.237 47 I CB 0.967 38.953 38.000 -0.023 0.000 1.418 47 I HN 0.628 nan 8.210 nan 0.000 0.481 48 c N 7.552 126.080 118.600 -0.120 0.000 2.303 48 c HA 0.302 4.872 4.570 0.000 0.000 0.341 48 c C 0.365 174.365 174.090 -0.151 0.000 1.244 48 c CA -0.350 55.935 56.329 -0.073 0.000 1.765 48 c CB -0.667 41.804 42.510 -0.065 0.000 2.379 48 c HN 0.596 nan 8.230 nan 0.000 0.530 49 H N 5.385 124.448 119.070 -0.013 0.000 2.604 49 H HA 0.349 4.906 4.556 0.000 0.000 0.306 49 H C -0.365 174.957 175.328 -0.011 0.000 1.075 49 H CA -0.320 55.720 56.048 -0.013 0.000 1.357 49 H CB 1.259 31.014 29.762 -0.012 0.000 1.426 49 H HN 0.443 nan 8.280 nan 0.000 0.470 50 L N 2.845 124.108 121.223 0.067 0.000 2.325 50 L HA 0.099 4.439 4.340 0.000 0.000 0.279 50 L C 0.932 177.836 176.870 0.055 0.000 1.054 50 L CA 0.188 55.053 54.840 0.042 0.000 0.804 50 L CB 1.284 43.349 42.059 0.008 0.000 1.200 50 L HN 0.600 nan 8.230 nan 0.000 0.436 51 D N -0.210 120.214 120.400 0.039 0.000 2.355 51 D HA 0.045 4.685 4.640 0.000 0.000 0.206 51 D C -0.323 175.989 176.300 0.021 0.000 1.010 51 D CA 0.747 54.766 54.000 0.032 0.000 0.875 51 D CB 0.475 41.289 40.800 0.022 0.000 0.966 51 D HN 0.340 nan 8.370 nan 0.000 0.512 52 D N 0.174 120.584 120.400 0.016 0.000 2.386 52 D HA 0.142 4.782 4.640 0.000 0.000 0.247 52 D C -2.781 173.523 176.300 0.006 0.000 1.336 52 D CA -1.761 52.245 54.000 0.010 0.000 0.976 52 D CB 1.946 42.751 40.800 0.009 0.000 1.257 52 D HN -0.090 nan 8.370 nan 0.000 0.570 53 P HA 0.189 nan 4.420 nan 0.000 0.276 53 P C -0.278 177.027 177.300 0.010 0.000 1.252 53 P CA -0.623 62.480 63.100 0.005 0.000 0.802 53 P CB 1.280 32.980 31.700 -0.000 0.000 1.035 54 K N 1.211 121.619 120.400 0.014 0.000 2.294 54 K HA 0.315 4.635 4.320 0.000 0.000 0.288 54 K C -0.892 175.718 176.600 0.018 0.000 1.072 54 K CA -0.002 56.301 56.287 0.026 0.000 0.960 54 K CB -0.336 32.179 32.500 0.025 0.000 1.043 54 K HN 0.215 nan 8.250 nan 0.000 0.455 55 V N 2.050 121.973 119.914 0.014 0.000 3.178 55 V HA 0.627 4.747 4.120 0.000 0.000 0.302 55 V C -1.397 174.653 176.094 -0.073 0.000 1.262 55 V CA -0.988 61.298 62.300 -0.023 0.000 1.030 55 V CB 2.213 34.019 31.823 -0.029 0.000 1.074 55 V HN 0.790 nan 8.190 nan 0.000 0.438 56 A N 3.423 126.151 122.820 -0.152 0.000 2.356 56 A HA 0.920 5.240 4.320 0.000 0.000 0.310 56 A C -1.395 176.059 177.584 -0.217 0.000 1.075 56 A CA -0.457 51.371 52.037 -0.348 0.000 0.746 56 A CB 1.103 19.778 19.000 -0.542 0.000 1.221 56 A HN 0.716 nan 8.150 nan 0.000 0.443 57 L N 2.772 123.873 121.223 -0.202 0.000 2.296 57 L HA 0.450 4.790 4.340 0.000 0.000 0.286 57 L C -0.615 176.167 176.870 -0.146 0.000 1.023 57 L CA -0.403 54.358 54.840 -0.132 0.000 0.812 57 L CB 1.552 43.548 42.059 -0.104 0.000 1.223 57 L HN 0.579 nan 8.230 nan 0.000 0.421 58 L N 5.361 126.515 121.223 -0.116 0.000 2.282 58 L HA 0.434 4.774 4.340 0.000 0.000 0.287 58 L C -0.307 176.265 176.870 -0.498 0.000 1.075 58 L CA -0.193 54.550 54.840 -0.162 0.000 0.839 58 L CB 0.325 42.442 42.059 0.096 0.000 1.219 58 L HN 0.510 nan 8.230 nan 0.000 0.434 59 I N 3.017 123.283 120.570 -0.508 0.000 2.331 59 I HA 0.310 4.481 4.170 0.000 0.000 0.292 59 I C -0.227 175.437 176.117 -0.756 0.000 0.998 59 I CA -0.175 60.837 61.300 -0.480 0.000 1.267 59 I CB 0.783 38.639 38.000 -0.241 0.000 1.386 59 I HN 0.278 nan 8.210 nan 0.000 0.476 60 F N 2.786 122.679 119.950 -0.095 0.000 2.483 60 F HA 0.241 4.768 4.527 0.000 0.000 0.329 60 F C 1.676 177.401 175.800 -0.126 0.000 1.064 60 F CA -0.609 57.307 58.000 -0.140 0.000 0.986 60 F CB 1.515 40.442 39.000 -0.121 0.000 1.218 60 F HN 0.548 nan 8.300 nan 0.000 0.484 61 S N -0.561 115.168 115.700 0.049 0.000 2.383 61 S HA -0.214 4.256 4.470 0.000 0.000 0.229 61 S C 1.844 176.456 174.600 0.019 0.000 1.030 61 S CA 1.332 59.524 58.200 -0.014 0.000 1.002 61 S CB -1.099 62.092 63.200 -0.015 0.000 0.829 61 S HN 0.677 nan 8.310 nan 0.000 0.467 62 S N 0.951 116.683 115.700 0.053 0.000 2.537 62 S HA 0.257 4.727 4.470 0.000 0.000 0.240 62 S C 1.809 176.424 174.600 0.025 0.000 0.981 62 S CA 0.800 59.018 58.200 0.031 0.000 0.948 62 S CB -1.127 62.081 63.200 0.013 0.000 0.759 62 S HN 1.527 nan 8.310 nan 0.000 0.531 63 G N 0.702 109.525 108.800 0.038 0.000 2.199 63 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 63 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 63 G C 0.039 174.933 174.900 -0.010 0.000 0.982 63 G CA 0.295 45.414 45.100 0.031 0.000 0.632 63 G HN 0.581 nan 8.290 nan 0.000 0.529 64 K N 0.249 120.658 120.400 0.015 0.000 2.270 64 K HA 0.622 4.942 4.320 0.000 0.000 0.276 64 K C 0.305 177.014 176.600 0.183 0.000 1.023 64 K CA 0.084 56.381 56.287 0.017 0.000 0.955 64 K CB 0.900 33.402 32.500 0.004 0.000 0.975 64 K HN 0.612 nan 8.250 nan 0.000 0.471 65 L N -1.547 119.756 121.223 0.132 0.000 2.502 65 L HA 0.696 5.036 4.340 0.000 0.000 0.253 65 L C -1.311 175.641 176.870 0.136 0.000 1.070 65 L CA -1.085 53.834 54.840 0.133 0.000 0.871 65 L CB 1.488 43.542 42.059 -0.008 0.000 1.487 65 L HN 0.221 nan 8.230 nan 0.000 0.408 66 V N 0.868 120.847 119.914 0.108 0.000 2.482 66 V HA 0.527 4.647 4.120 0.000 0.000 0.295 66 V C -0.406 175.698 176.094 0.017 0.000 1.026 66 V CA -0.615 61.739 62.300 0.091 0.000 0.856 66 V CB 1.700 33.622 31.823 0.166 0.000 1.001 66 V HN 0.626 nan 8.190 nan 0.000 0.424 67 V N 4.503 124.416 119.914 -0.001 0.000 2.432 67 V HA 0.568 4.688 4.120 0.000 0.000 0.271 67 V C 0.641 176.719 176.094 -0.027 0.000 1.046 67 V CA 0.038 62.322 62.300 -0.027 0.000 0.945 67 V CB 1.116 32.925 31.823 -0.025 0.000 0.992 67 V HN 1.056 nan 8.190 nan 0.000 0.471 68 T N 0.652 115.178 114.554 -0.046 0.000 2.907 68 T HA 0.698 5.048 4.350 0.000 0.000 0.292 68 T C 0.679 175.350 174.700 -0.049 0.000 1.043 68 T CA 0.022 62.095 62.100 -0.045 0.000 1.003 68 T CB 1.846 70.683 68.868 -0.052 0.000 1.084 68 T HN 1.720 nan 8.240 nan 0.000 0.483 69 G N 0.302 109.078 108.800 -0.039 0.000 2.136 69 G HA2 0.128 4.088 3.960 0.000 0.000 0.242 69 G HA3 0.128 4.088 3.960 0.000 0.000 0.242 69 G C 0.291 175.175 174.900 -0.027 0.000 0.989 69 G CA 0.010 45.092 45.100 -0.029 0.000 0.682 69 G HN 1.520 nan 8.290 nan 0.000 0.522 70 A N -0.505 122.294 122.820 -0.035 0.000 2.327 70 A HA 0.762 5.082 4.320 0.000 0.000 0.283 70 A C 1.158 178.717 177.584 -0.042 0.000 1.127 70 A CA 0.033 52.051 52.037 -0.032 0.000 0.810 70 A CB 0.655 19.637 19.000 -0.030 0.000 1.066 70 A HN 0.101 nan 8.150 nan 0.000 0.492 71 K N 0.557 120.938 120.400 -0.031 0.000 2.354 71 K HA 0.156 4.476 4.320 0.000 0.000 0.194 71 K C 0.157 176.741 176.600 -0.026 0.000 1.038 71 K CA 0.918 57.184 56.287 -0.036 0.000 1.052 71 K CB 0.114 32.603 32.500 -0.017 0.000 0.861 71 K HN 0.807 nan 8.250 nan 0.000 0.535 72 S N -1.825 113.866 115.700 -0.015 0.000 2.607 72 S HA 0.325 4.795 4.470 0.000 0.000 0.273 72 S C 0.887 175.489 174.600 0.002 0.000 1.148 72 S CA -0.856 57.345 58.200 0.002 0.000 0.833 72 S CB 1.696 64.904 63.200 0.013 0.000 1.130 72 S HN -0.240 nan 8.310 nan 0.000 0.470 73 V N 1.444 121.367 119.914 0.015 0.000 2.626 73 V HA -0.173 3.947 4.120 0.000 0.000 0.252 73 V C 2.834 178.934 176.094 0.010 0.000 1.067 73 V CA 2.350 64.659 62.300 0.016 0.000 1.081 73 V CB -0.956 30.885 31.823 0.029 0.000 0.686 73 V HN 1.000 nan 8.190 nan 0.000 0.468 74 Q N -0.037 119.770 119.800 0.011 0.000 2.079 74 Q HA -0.251 4.089 4.340 0.000 0.000 0.200 74 Q C 1.851 177.851 176.000 0.001 0.000 0.974 74 Q CA 2.056 57.863 55.803 0.007 0.000 0.840 74 Q CB -0.155 28.589 28.738 0.010 0.000 0.898 74 Q HN 0.563 nan 8.270 nan 0.000 0.430 75 D N 0.669 121.069 120.400 -0.001 0.000 2.123 75 D HA -0.154 4.486 4.640 0.000 0.000 0.196 75 D C 1.860 178.154 176.300 -0.011 0.000 0.992 75 D CA 1.302 55.299 54.000 -0.006 0.000 0.833 75 D CB -0.150 40.645 40.800 -0.009 0.000 0.954 75 D HN 0.367 nan 8.370 nan 0.000 0.455 76 I N 0.959 121.523 120.570 -0.011 0.000 2.179 76 I HA -0.225 3.945 4.170 0.000 0.000 0.242 76 I C 2.310 178.417 176.117 -0.016 0.000 1.088 76 I CA 0.992 62.283 61.300 -0.014 0.000 1.357 76 I CB -0.157 37.837 38.000 -0.009 0.000 1.051 76 I HN -0.022 nan 8.210 nan 0.000 0.409 77 E N 0.971 121.164 120.200 -0.011 0.000 2.017 77 E HA -0.207 4.143 4.350 0.000 0.000 0.193 77 E C 2.275 178.864 176.600 -0.019 0.000 0.997 77 E CA 1.286 57.677 56.400 -0.014 0.000 0.804 77 E CB -0.418 29.278 29.700 -0.006 0.000 0.757 77 E HN 0.455 nan 8.360 nan 0.000 0.448 78 R N 0.461 120.953 120.500 -0.013 0.000 2.127 78 R HA -0.102 4.238 4.340 0.000 0.000 0.238 78 R C 2.274 178.563 176.300 -0.018 0.000 1.134 78 R CA 1.204 57.296 56.100 -0.013 0.000 0.975 78 R CB -0.282 30.014 30.300 -0.007 0.000 0.865 78 R HN 0.129 nan 8.270 nan 0.000 0.447 79 A N 0.417 123.224 122.820 -0.021 0.000 1.872 79 A HA -0.068 4.252 4.320 0.000 0.000 0.214 79 A C 2.307 179.869 177.584 -0.037 0.000 1.187 79 A CA 1.045 53.067 52.037 -0.026 0.000 0.614 79 A CB -0.336 18.648 19.000 -0.028 0.000 0.826 79 A HN 0.102 nan 8.150 nan 0.000 0.442 80 V N 0.034 119.922 119.914 -0.044 0.000 2.427 80 V HA -0.215 3.906 4.120 0.000 0.000 0.248 80 V C 2.985 179.028 176.094 -0.085 0.000 1.051 80 V CA 1.818 64.079 62.300 -0.065 0.000 1.048 80 V CB -1.281 30.503 31.823 -0.064 0.000 0.666 80 V HN 0.608 nan 8.190 nan 0.000 0.456 81 A N 0.318 123.098 122.820 -0.066 0.000 1.832 81 A HA -0.262 4.059 4.320 0.000 0.000 0.214 81 A C 2.306 179.860 177.584 -0.050 0.000 1.200 81 A CA 2.175 54.172 52.037 -0.067 0.000 0.610 81 A CB -0.626 18.348 19.000 -0.042 0.000 0.842 81 A HN 0.484 nan 8.150 nan 0.000 0.444 82 K N -0.535 119.848 120.400 -0.029 0.000 2.173 82 K HA -0.157 4.164 4.320 0.000 0.000 0.207 82 K C 1.897 178.493 176.600 -0.008 0.000 1.046 82 K CA 1.505 57.784 56.287 -0.013 0.000 0.929 82 K CB -0.241 32.255 32.500 -0.008 0.000 0.720 82 K HN 0.453 nan 8.250 nan 0.000 0.453 83 L N 0.279 121.489 121.223 -0.021 0.000 2.007 83 L HA -0.088 4.252 4.340 0.000 0.000 0.205 83 L C 2.304 179.182 176.870 0.014 0.000 1.073 83 L CA 1.930 56.765 54.840 -0.009 0.000 0.744 83 L CB -1.020 41.022 42.059 -0.028 0.000 0.898 83 L HN 0.345 nan 8.230 nan 0.000 0.435 84 A N -0.471 122.314 122.820 -0.058 0.000 2.024 84 A HA -0.283 4.038 4.320 0.000 0.000 0.220 84 A C 2.191 179.823 177.584 0.080 0.000 1.164 84 A CA 1.847 53.819 52.037 -0.109 0.000 0.643 84 A CB -0.642 18.048 19.000 -0.516 0.000 0.806 84 A HN 0.717 nan 8.150 nan 0.000 0.451 85 Q N 0.232 120.054 119.800 0.036 0.000 1.990 85 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 85 Q C 1.860 177.913 176.000 0.088 0.000 0.980 85 Q CA 1.994 57.834 55.803 0.060 0.000 0.832 85 Q CB -0.285 28.468 28.738 0.026 0.000 0.897 85 Q HN 0.680 nan 8.270 nan 0.000 0.427 86 K N 0.073 120.513 120.400 0.067 0.000 2.152 86 K HA -0.165 4.156 4.320 0.000 0.000 0.206 86 K C 2.180 178.830 176.600 0.084 0.000 1.048 86 K CA 1.127 57.450 56.287 0.060 0.000 0.933 86 K CB -0.071 32.453 32.500 0.041 0.000 0.721 86 K HN 0.135 nan 8.250 nan 0.000 0.447 87 L N 1.547 122.862 121.223 0.153 0.000 2.072 87 L HA -0.123 4.217 4.340 0.000 0.000 0.205 87 L C 1.964 178.903 176.870 0.114 0.000 1.079 87 L CA 1.701 56.646 54.840 0.175 0.000 0.752 87 L CB -0.300 41.994 42.059 0.391 0.000 0.906 87 L HN 0.039 nan 8.230 nan 0.000 0.436 88 K N -0.799 119.725 120.400 0.206 0.000 2.097 88 K HA -0.087 4.233 4.320 0.000 0.000 0.205 88 K C 2.061 178.691 176.600 0.050 0.000 1.050 88 K CA 1.411 57.763 56.287 0.110 0.000 0.938 88 K CB -0.308 32.314 32.500 0.203 0.000 0.718 88 K HN 0.429 nan 8.250 nan 0.000 0.442 89 S N 1.447 117.183 115.700 0.061 0.000 2.537 89 S HA -0.096 4.375 4.470 0.000 0.000 0.240 89 S C 1.604 176.213 174.600 0.016 0.000 0.981 89 S CA 0.843 59.064 58.200 0.034 0.000 0.948 89 S CB -0.671 62.551 63.200 0.035 0.000 0.759 89 S HN 0.459 nan 8.310 nan 0.000 0.531 90 I N -4.622 115.952 120.570 0.006 0.000 4.147 90 I HA 0.645 4.815 4.170 0.000 0.000 0.329 90 I C 1.073 177.168 176.117 -0.036 0.000 1.424 90 I CA -0.057 61.236 61.300 -0.011 0.000 1.127 90 I CB 0.367 38.361 38.000 -0.010 0.000 1.128 90 I HN 0.217 nan 8.210 nan 0.000 0.417 91 G N 1.481 110.253 108.800 -0.047 0.000 2.144 91 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 91 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 91 G C 0.002 174.812 174.900 -0.149 0.000 0.988 91 G CA -0.043 45.012 45.100 -0.076 0.000 0.659 91 G HN 0.266 nan 8.290 nan 0.000 0.522 92 V N 0.417 120.194 119.914 -0.229 0.000 2.530 92 V HA 0.570 4.691 4.120 0.000 0.000 0.282 92 V C 0.335 176.000 176.094 -0.715 0.000 1.048 92 V CA -0.103 61.909 62.300 -0.481 0.000 0.997 92 V CB 1.453 32.911 31.823 -0.609 0.000 0.987 92 V HN 0.271 nan 8.190 nan 0.000 0.477 93 K N 4.854 124.903 120.400 -0.587 0.000 2.358 93 K HA 0.615 4.935 4.320 0.000 0.000 0.260 93 K C -1.002 175.348 176.600 -0.416 0.000 0.956 93 K CA -0.142 55.908 56.287 -0.395 0.000 0.834 93 K CB 1.175 33.586 32.500 -0.148 0.000 1.102 93 K HN 0.428 nan 8.250 nan 0.000 0.431 94 F N 2.441 122.416 119.950 0.042 0.000 2.404 94 F HA 0.319 4.846 4.527 0.000 0.000 0.345 94 F C 1.513 177.354 175.800 0.068 0.000 1.110 94 F CA -0.817 57.226 58.000 0.072 0.000 1.130 94 F CB 0.981 40.034 39.000 0.089 0.000 1.129 94 F HN 0.306 nan 8.300 nan 0.000 0.500 95 K N 2.390 122.931 120.400 0.234 0.000 2.097 95 K HA -0.010 4.310 4.320 0.000 0.000 0.206 95 K C 0.609 177.248 176.600 0.065 0.000 1.049 95 K CA 1.227 57.587 56.287 0.122 0.000 0.933 95 K CB 0.064 32.623 32.500 0.099 0.000 0.717 95 K HN 0.695 nan 8.250 nan 0.000 0.442 96 R N -1.154 119.408 120.500 0.104 0.000 3.045 96 R HA 0.552 4.892 4.340 0.000 0.000 0.245 96 R C -0.898 175.469 176.300 0.112 0.000 1.333 96 R CA -0.758 55.309 56.100 -0.055 0.000 1.036 96 R CB 1.026 30.968 30.300 -0.597 0.000 1.340 96 R HN -0.048 nan 8.270 nan 0.000 0.488 97 A N 1.528 124.377 122.820 0.048 0.000 2.316 97 A HA 0.482 4.802 4.320 0.000 0.000 0.284 97 A C -2.269 175.451 177.584 0.227 0.000 1.115 97 A CA -1.560 50.526 52.037 0.080 0.000 0.812 97 A CB -0.041 18.978 19.000 0.031 0.000 1.064 97 A HN 0.292 nan 8.150 nan 0.000 0.489 98 P HA 0.118 nan 4.420 nan 0.000 0.263 98 P C -0.631 176.775 177.300 0.178 0.000 1.195 98 P CA 0.276 63.449 63.100 0.121 0.000 0.762 98 P CB 0.414 32.088 31.700 -0.043 0.000 0.799 99 Q N 4.446 124.388 119.800 0.236 0.000 2.441 99 Q HA 0.258 4.599 4.340 0.000 0.000 0.234 99 Q C -0.926 175.103 176.000 0.048 0.000 1.078 99 Q CA 0.203 56.126 55.803 0.199 0.000 0.907 99 Q CB -0.775 28.154 28.738 0.319 0.000 1.269 99 Q HN 0.366 nan 8.270 nan 0.000 0.502 100 I N 3.382 123.976 120.570 0.040 0.000 2.342 100 I HA 0.379 4.549 4.170 0.000 0.000 0.291 100 I C -0.255 175.876 176.117 0.024 0.000 1.010 100 I CA -0.383 60.925 61.300 0.014 0.000 1.308 100 I CB 1.126 39.130 38.000 0.006 0.000 1.400 100 I HN 0.464 nan 8.210 nan 0.000 0.488 101 D N 5.545 125.956 120.400 0.018 0.000 2.879 101 D HA 0.235 4.875 4.640 0.000 0.000 0.236 101 D C -0.646 175.666 176.300 0.020 0.000 1.171 101 D CA -0.363 53.651 54.000 0.023 0.000 0.868 101 D CB 3.305 44.120 40.800 0.025 0.000 1.598 101 D HN 0.062 nan 8.370 nan 0.000 0.497 102 V N 2.713 122.642 119.914 0.026 0.000 2.446 102 V HA -0.040 4.080 4.120 0.000 0.000 0.276 102 V C 1.620 177.730 176.094 0.026 0.000 1.030 102 V CA 0.679 62.994 62.300 0.026 0.000 1.033 102 V CB 1.297 33.143 31.823 0.038 0.000 0.993 102 V HN 0.571 nan 8.190 nan 0.000 0.477 103 Q N 4.763 124.574 119.800 0.019 0.000 2.089 103 Q HA 0.035 4.375 4.340 0.000 0.000 0.195 103 Q C 0.711 176.724 176.000 0.020 0.000 0.963 103 Q CA 1.077 56.891 55.803 0.019 0.000 0.834 103 Q CB 0.380 29.129 28.738 0.018 0.000 0.906 103 Q HN 0.823 nan 8.270 nan 0.000 0.452 104 N N -1.175 117.533 118.700 0.014 0.000 2.745 104 N HA 0.334 5.074 4.740 0.000 0.000 0.256 104 N C -1.972 173.530 175.510 -0.013 0.000 1.268 104 N CA -0.385 52.673 53.050 0.014 0.000 0.887 104 N CB 1.585 40.076 38.487 0.007 0.000 1.575 104 N HN 0.040 nan 8.380 nan 0.000 0.496 105 M N 1.778 121.373 119.600 -0.008 0.000 2.395 105 M HA 0.521 5.001 4.480 0.000 0.000 0.307 105 M C -1.248 174.944 176.300 -0.180 0.000 1.091 105 M CA -1.008 54.206 55.300 -0.144 0.000 0.919 105 M CB 2.240 34.798 32.600 -0.071 0.000 1.662 105 M HN 0.162 nan 8.290 nan 0.000 0.440 106 V N 3.322 123.021 119.914 -0.359 0.000 2.448 106 V HA 0.569 4.689 4.120 0.000 0.000 0.295 106 V C -1.154 174.667 176.094 -0.455 0.000 1.025 106 V CA -0.500 61.669 62.300 -0.219 0.000 0.859 106 V CB 1.666 33.425 31.823 -0.107 0.000 0.988 106 V HN 0.614 nan 8.190 nan 0.000 0.431 107 F N 2.396 122.334 119.950 -0.019 0.000 2.520 107 F HA 0.639 5.166 4.527 0.000 0.000 0.322 107 F C 0.593 176.371 175.800 -0.036 0.000 1.103 107 F CA -0.484 57.492 58.000 -0.040 0.000 0.926 107 F CB 2.280 41.219 39.000 -0.103 0.000 1.154 107 F HN 0.507 nan 8.300 nan 0.000 0.453 108 S N 1.242 117.019 115.700 0.127 0.000 2.608 108 S HA 0.984 5.454 4.470 0.000 0.000 0.291 108 S C -0.231 174.414 174.600 0.074 0.000 1.146 108 S CA -0.268 57.989 58.200 0.094 0.000 1.043 108 S CB 1.877 65.120 63.200 0.072 0.000 1.037 108 S HN 1.048 nan 8.310 nan 0.000 0.520 109 G N -0.125 108.706 108.800 0.051 0.000 2.634 109 G HA2 0.558 4.518 3.960 0.000 0.000 0.309 109 G HA3 0.558 4.518 3.960 0.000 0.000 0.309 109 G C -2.236 172.688 174.900 0.039 0.000 1.299 109 G CA -0.691 44.413 45.100 0.007 0.000 0.798 109 G HN 0.844 nan 8.290 nan 0.000 0.490 110 D N -0.968 119.449 120.400 0.028 0.000 2.891 110 D HA 0.297 4.937 4.640 0.000 0.000 0.224 110 D C 1.338 177.676 176.300 0.062 0.000 1.321 110 D CA -0.660 53.381 54.000 0.068 0.000 0.929 110 D CB 1.218 42.064 40.800 0.077 0.000 1.551 110 D HN 0.463 nan 8.370 nan 0.000 0.574 111 I N 1.284 121.908 120.570 0.091 0.000 3.444 111 I HA 0.367 4.537 4.170 0.000 0.000 0.287 111 I C 1.293 177.498 176.117 0.146 0.000 1.302 111 I CA 0.569 61.935 61.300 0.110 0.000 1.368 111 I CB -0.228 37.837 38.000 0.109 0.000 1.048 111 I HN 0.625 nan 8.210 nan 0.000 0.487 112 G N 2.389 111.267 108.800 0.129 0.000 2.278 112 G HA2 -0.214 3.746 3.960 0.000 0.000 0.210 112 G HA3 -0.214 3.746 3.960 0.000 0.000 0.210 112 G C 0.333 175.260 174.900 0.045 0.000 1.000 112 G CA -0.003 45.149 45.100 0.086 0.000 0.635 112 G HN 0.667 nan 8.290 nan 0.000 0.495 113 R N 0.170 120.697 120.500 0.044 0.000 2.764 113 R HA 0.734 5.074 4.340 0.000 0.000 0.270 113 R C -0.790 175.405 176.300 -0.176 0.000 1.014 113 R CA -1.075 54.953 56.100 -0.120 0.000 0.904 113 R CB 1.204 31.337 30.300 -0.279 0.000 1.236 113 R HN 0.204 nan 8.270 nan 0.000 0.466 114 E N 0.737 120.808 120.200 -0.216 0.000 2.374 114 E HA 0.291 4.641 4.350 0.000 0.000 0.260 114 E C -0.914 175.441 176.600 -0.409 0.000 1.101 114 E CA -0.125 56.202 56.400 -0.122 0.000 0.907 114 E CB 0.739 30.407 29.700 -0.054 0.000 1.014 114 E HN 0.240 nan 8.360 nan 0.000 0.427 115 F N 0.548 120.499 119.950 0.001 0.000 2.603 115 F HA 0.228 4.755 4.527 0.000 0.000 0.317 115 F C 0.311 176.096 175.800 -0.026 0.000 1.066 115 F CA -1.056 56.930 58.000 -0.023 0.000 0.941 115 F CB 1.468 40.440 39.000 -0.046 0.000 1.291 115 F HN 0.256 nan 8.300 nan 0.000 0.472 116 N N 2.401 121.185 118.700 0.139 0.000 2.485 116 N HA 0.169 4.909 4.740 0.000 0.000 0.243 116 N C 0.437 175.946 175.510 -0.001 0.000 0.987 116 N CA -0.172 52.912 53.050 0.056 0.000 0.940 116 N CB 1.072 39.574 38.487 0.025 0.000 1.122 116 N HN 0.537 nan 8.380 nan 0.000 0.509 117 L N 3.637 124.818 121.223 -0.070 0.000 2.079 117 L HA -0.127 4.213 4.340 0.000 0.000 0.210 117 L C 1.396 177.849 176.870 -0.695 0.000 1.081 117 L CA 1.628 56.245 54.840 -0.371 0.000 0.752 117 L CB -0.534 41.325 42.059 -0.333 0.000 0.896 117 L HN 0.544 nan 8.230 nan 0.000 0.433 118 D N -1.522 118.650 120.400 -0.380 0.000 2.117 118 D HA -0.153 4.487 4.640 0.000 0.000 0.197 118 D C 2.297 178.514 176.300 -0.140 0.000 0.987 118 D CA 1.130 55.011 54.000 -0.200 0.000 0.829 118 D CB -0.038 40.803 40.800 0.068 0.000 0.961 118 D HN 0.084 nan 8.370 nan 0.000 0.460 119 V N 0.247 120.108 119.914 -0.089 0.000 2.307 119 V HA -0.193 3.928 4.120 0.000 0.000 0.245 119 V C 2.435 178.486 176.094 -0.072 0.000 1.045 119 V CA 1.007 63.280 62.300 -0.045 0.000 1.024 119 V CB -0.443 31.377 31.823 -0.005 0.000 0.651 119 V HN 0.115 nan 8.190 nan 0.000 0.449 120 V N 0.565 120.416 119.914 -0.104 0.000 2.287 120 V HA -0.292 3.828 4.120 0.000 0.000 0.248 120 V C 2.733 178.720 176.094 -0.178 0.000 1.053 120 V CA 2.179 64.402 62.300 -0.127 0.000 1.027 120 V CB -1.215 30.503 31.823 -0.174 0.000 0.646 120 V HN 0.565 nan 8.190 nan 0.000 0.447 121 A N -0.686 121.980 122.820 -0.256 0.000 1.972 121 A HA -0.119 4.201 4.320 0.000 0.000 0.219 121 A C 2.207 179.745 177.584 -0.078 0.000 1.169 121 A CA 1.642 53.574 52.037 -0.175 0.000 0.635 121 A CB -0.441 18.423 19.000 -0.227 0.000 0.810 121 A HN 0.524 nan 8.150 nan 0.000 0.446 122 L N -1.229 119.953 121.223 -0.069 0.000 2.179 122 L HA -0.071 4.269 4.340 0.000 0.000 0.208 122 L C 2.612 179.452 176.870 -0.049 0.000 1.096 122 L CA 1.495 56.318 54.840 -0.029 0.000 0.779 122 L CB -0.403 41.653 42.059 -0.006 0.000 0.922 122 L HN 0.350 nan 8.230 nan 0.000 0.443 123 T N -0.511 113.999 114.554 -0.073 0.000 2.866 123 T HA 0.024 4.374 4.350 0.000 0.000 0.250 123 T C 0.579 175.105 174.700 -0.290 0.000 1.033 123 T CA 0.043 62.092 62.100 -0.086 0.000 1.145 123 T CB -0.033 68.827 68.868 -0.014 0.000 0.866 123 T HN -0.131 nan 8.240 nan 0.000 0.434 124 L N 4.636 125.668 121.223 -0.319 0.000 2.477 124 L HA 0.157 4.497 4.340 0.000 0.000 0.272 124 L C -0.974 175.688 176.870 -0.347 0.000 1.157 124 L CA -1.540 53.025 54.840 -0.458 0.000 0.889 124 L CB 0.652 42.556 42.059 -0.258 0.000 1.158 124 L HN -0.000 nan 8.230 nan 0.000 0.473 125 P HA -0.173 nan 4.420 nan 0.000 0.211 125 P C -0.134 177.121 177.300 -0.076 0.000 1.179 125 P CA 1.241 64.219 63.100 -0.202 0.000 0.910 125 P CB -0.107 31.502 31.700 -0.152 0.000 0.785 126 N N -0.057 118.635 118.700 -0.012 0.000 3.229 126 N HA 0.307 5.047 4.740 0.000 0.000 0.275 126 N C -0.240 175.262 175.510 -0.013 0.000 1.225 126 N CA -0.826 52.203 53.050 -0.035 0.000 1.119 126 N CB -0.566 37.859 38.487 -0.103 0.000 1.392 126 N HN 0.217 nan 8.380 nan 0.000 0.520 127 C N -0.449 118.864 119.300 0.021 0.000 3.090 127 C HA 0.647 5.107 4.460 0.000 0.000 0.305 127 C C -0.893 174.112 174.990 0.026 0.000 1.292 127 C CA -1.006 58.048 59.018 0.060 0.000 1.482 127 C CB 1.395 29.203 27.740 0.114 0.000 1.897 127 C HN 0.603 nan 8.230 nan 0.000 0.469 128 E N 0.279 120.502 120.200 0.038 0.000 2.256 128 E HA 0.627 4.977 4.350 0.000 0.000 0.267 128 E C -1.981 174.721 176.600 0.169 0.000 0.892 128 E CA -0.418 56.013 56.400 0.052 0.000 0.775 128 E CB 2.554 32.240 29.700 -0.024 0.000 1.207 128 E HN 0.707 nan 8.360 nan 0.000 0.420 129 Y N 1.983 122.281 120.300 -0.004 0.000 2.264 129 Y HA 0.147 4.697 4.550 0.000 0.000 0.321 129 Y C -1.814 174.109 175.900 0.039 0.000 1.199 129 Y CA -0.624 57.493 58.100 0.028 0.000 1.175 129 Y CB 1.071 39.542 38.460 0.017 0.000 1.213 129 Y HN 0.601 nan 8.280 nan 0.000 0.414 130 E N 7.345 127.358 120.200 -0.312 0.000 3.074 130 E HA 0.306 4.656 4.350 0.000 0.000 0.287 130 E C -2.735 173.696 176.600 -0.283 0.000 1.194 130 E CA -1.899 54.311 56.400 -0.317 0.000 0.836 130 E CB 1.472 31.104 29.700 -0.113 0.000 1.468 130 E HN 0.316 nan 8.360 nan 0.000 0.383 131 P HA -0.269 nan 4.420 nan 0.000 0.217 131 P C 0.754 177.995 177.300 -0.098 0.000 1.151 131 P CA 1.355 64.303 63.100 -0.253 0.000 0.849 131 P CB 0.361 31.883 31.700 -0.295 0.000 0.787 132 E N 0.287 120.426 120.200 -0.101 0.000 2.051 132 E HA -0.209 4.141 4.350 0.000 0.000 0.192 132 E C 2.232 178.823 176.600 -0.015 0.000 0.991 132 E CA 1.252 57.624 56.400 -0.047 0.000 0.799 132 E CB -0.752 28.921 29.700 -0.043 0.000 0.748 132 E HN 0.351 nan 8.360 nan 0.000 0.449 133 Q N -0.612 119.190 119.800 0.002 0.000 2.096 133 Q HA 0.029 4.370 4.340 0.000 0.000 0.197 133 Q C -0.290 175.805 176.000 0.158 0.000 0.964 133 Q CA 0.670 56.508 55.803 0.059 0.000 0.838 133 Q CB 0.297 29.065 28.738 0.049 0.000 0.906 133 Q HN 0.134 nan 8.270 nan 0.000 0.444 134 F N 1.056 120.986 119.950 -0.034 0.000 2.605 134 F HA 0.478 5.005 4.527 0.000 0.000 0.320 134 F C -2.657 173.165 175.800 0.036 0.000 1.159 134 F CA -2.660 55.345 58.000 0.009 0.000 0.999 134 F CB 1.739 40.742 39.000 0.006 0.000 1.258 134 F HN -0.067 nan 8.300 nan 0.000 0.464 135 P HA 0.459 nan 4.420 nan 0.000 0.275 135 P C -0.024 177.421 177.300 0.242 0.000 1.228 135 P CA 0.575 63.701 63.100 0.042 0.000 0.786 135 P CB 1.253 32.963 31.700 0.017 0.000 0.927 136 G N 0.544 109.561 108.800 0.361 0.000 2.746 136 G HA2 -0.092 3.868 3.960 0.000 0.000 0.685 136 G HA3 -0.092 3.868 3.960 0.000 0.000 0.685 136 G C -1.199 173.871 174.900 0.284 0.000 1.350 136 G CA -0.700 44.501 45.100 0.168 0.000 0.837 136 G HN 0.477 nan 8.290 nan 0.000 0.564 137 V N 1.298 121.260 119.914 0.079 0.000 2.394 137 V HA 0.507 4.627 4.120 0.000 0.000 0.282 137 V C 0.981 177.084 176.094 0.015 0.000 1.031 137 V CA -0.508 61.848 62.300 0.094 0.000 0.881 137 V CB 1.449 33.203 31.823 -0.114 0.000 0.982 137 V HN 0.621 nan 8.190 nan 0.000 0.451 138 I N 5.458 126.062 120.570 0.057 0.000 2.312 138 I HA 0.263 4.433 4.170 0.000 0.000 0.291 138 I C -0.934 175.205 176.117 0.038 0.000 1.031 138 I CA -0.340 60.959 61.300 -0.000 0.000 1.293 138 I CB 0.643 38.587 38.000 -0.094 0.000 1.403 138 I HN 0.597 nan 8.210 nan 0.000 0.484 139 Y N 7.461 127.695 120.300 -0.111 0.000 2.345 139 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 139 Y C -0.336 175.513 175.900 -0.086 0.000 0.959 139 Y CA -0.848 57.188 58.100 -0.106 0.000 1.204 139 Y CB 0.651 39.035 38.460 -0.126 0.000 1.135 139 Y HN 0.436 nan 8.280 nan 0.000 0.477 140 R N 5.082 125.292 120.500 -0.483 0.000 2.229 140 R HA 0.509 4.849 4.340 0.000 0.000 0.328 140 R C -1.076 174.903 176.300 -0.534 0.000 1.009 140 R CA -0.835 55.036 56.100 -0.382 0.000 0.864 140 R CB 1.322 31.473 30.300 -0.249 0.000 1.085 140 R HN 0.401 nan 8.270 nan 0.000 0.453 141 V N 4.339 124.057 119.914 -0.326 0.000 2.509 141 V HA 0.086 4.206 4.120 0.000 0.000 0.284 141 V C 1.043 177.056 176.094 -0.135 0.000 1.047 141 V CA -0.432 61.736 62.300 -0.221 0.000 0.952 141 V CB 1.544 33.334 31.823 -0.055 0.000 0.988 141 V HN 0.729 nan 8.190 nan 0.000 0.469 142 K N 2.576 122.911 120.400 -0.108 0.000 2.098 142 K HA 0.092 4.412 4.320 0.000 0.000 0.203 142 K C 0.096 176.676 176.600 -0.034 0.000 1.051 142 K CA 0.826 57.072 56.287 -0.069 0.000 0.957 142 K CB 0.281 32.745 32.500 -0.059 0.000 0.738 142 K HN 0.761 nan 8.250 nan 0.000 0.447 143 E N 1.631 121.820 120.200 -0.018 0.000 2.279 143 E HA 0.226 4.576 4.350 0.000 0.000 0.252 143 E C -2.622 173.987 176.600 0.015 0.000 0.894 143 E CA -1.983 54.417 56.400 0.001 0.000 0.785 143 E CB 2.039 31.743 29.700 0.006 0.000 1.237 143 E HN -0.005 nan 8.360 nan 0.000 0.418 144 P HA 0.069 nan 4.420 nan 0.000 0.278 144 P C -0.634 176.666 177.300 -0.001 0.000 1.258 144 P CA -0.715 62.392 63.100 0.013 0.000 0.811 144 P CB 1.002 32.717 31.700 0.025 0.000 1.063 145 K N 1.489 121.885 120.400 -0.005 0.000 2.402 145 K HA 0.262 4.582 4.320 0.000 0.000 0.285 145 K C -0.317 176.278 176.600 -0.009 0.000 1.054 145 K CA 0.247 56.522 56.287 -0.020 0.000 1.001 145 K CB -0.227 32.262 32.500 -0.018 0.000 0.946 145 K HN 0.644 nan 8.250 nan 0.000 0.473 146 S N 1.501 117.187 115.700 -0.024 0.000 2.611 146 S HA 0.434 4.904 4.470 0.000 0.000 0.268 146 S C -1.357 173.223 174.600 -0.033 0.000 1.156 146 S CA -1.094 57.102 58.200 -0.006 0.000 0.817 146 S CB 1.702 64.914 63.200 0.019 0.000 1.122 146 S HN 0.367 nan 8.310 nan 0.000 0.466 147 V N 1.308 121.215 119.914 -0.013 0.000 2.760 147 V HA 0.695 4.815 4.120 0.000 0.000 0.309 147 V C -1.613 174.488 176.094 0.011 0.000 1.077 147 V CA -0.923 61.361 62.300 -0.027 0.000 0.910 147 V CB 1.334 33.129 31.823 -0.046 0.000 1.008 147 V HN 0.936 nan 8.190 nan 0.000 0.424 148 I N 6.593 127.182 120.570 0.031 0.000 2.441 148 I HA 0.460 4.630 4.170 0.000 0.000 0.295 148 I C -1.065 175.034 176.117 -0.031 0.000 0.994 148 I CA -0.878 60.430 61.300 0.014 0.000 1.144 148 I CB 1.880 39.901 38.000 0.033 0.000 1.314 148 I HN 0.444 nan 8.210 nan 0.000 0.445 149 L N 7.575 128.739 121.223 -0.098 0.000 2.298 149 L HA 0.504 4.844 4.340 0.000 0.000 0.284 149 L C -1.171 175.407 176.870 -0.487 0.000 1.013 149 L CA -0.245 54.456 54.840 -0.232 0.000 0.824 149 L CB 1.199 43.170 42.059 -0.147 0.000 1.221 149 L HN 0.498 nan 8.230 nan 0.000 0.418 150 L N 5.061 125.986 121.223 -0.497 0.000 2.307 150 L HA 0.539 4.879 4.340 0.000 0.000 0.284 150 L C -1.167 175.372 176.870 -0.551 0.000 1.023 150 L CA -0.423 54.133 54.840 -0.473 0.000 0.810 150 L CB 1.242 43.056 42.059 -0.408 0.000 1.231 150 L HN 0.495 nan 8.230 nan 0.000 0.423 151 F N 0.888 120.839 119.950 0.002 0.000 2.483 151 F HA 0.254 4.781 4.527 0.000 0.000 0.329 151 F C 1.546 177.399 175.800 0.089 0.000 1.064 151 F CA -0.519 57.509 58.000 0.047 0.000 0.986 151 F CB 1.869 40.893 39.000 0.040 0.000 1.218 151 F HN 0.575 nan 8.300 nan 0.000 0.484 152 S N -0.825 115.062 115.700 0.311 0.000 2.419 152 S HA -0.208 4.262 4.470 0.000 0.000 0.235 152 S C 1.841 176.583 174.600 0.235 0.000 1.019 152 S CA 1.275 59.621 58.200 0.245 0.000 0.982 152 S CB -0.971 62.334 63.200 0.175 0.000 0.789 152 S HN 0.681 nan 8.310 nan 0.000 0.490 153 S N 0.877 116.710 115.700 0.222 0.000 2.474 153 S HA 0.312 4.782 4.470 0.000 0.000 0.235 153 S C 1.809 176.527 174.600 0.196 0.000 0.997 153 S CA 0.772 59.067 58.200 0.159 0.000 0.949 153 S CB -0.879 62.391 63.200 0.116 0.000 0.766 153 S HN 1.475 nan 8.310 nan 0.000 0.517 154 G N 0.582 109.564 108.800 0.303 0.000 2.194 154 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 154 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 154 G C -0.030 175.002 174.900 0.220 0.000 0.987 154 G CA -0.016 45.292 45.100 0.347 0.000 0.635 154 G HN 0.455 nan 8.290 nan 0.000 0.520 155 K N 1.132 121.671 120.400 0.231 0.000 2.326 155 K HA 0.592 4.913 4.320 0.000 0.000 0.275 155 K C 0.870 177.622 176.600 0.253 0.000 1.018 155 K CA -0.044 56.377 56.287 0.224 0.000 0.962 155 K CB 1.036 33.676 32.500 0.233 0.000 0.953 155 K HN 0.847 nan 8.250 nan 0.000 0.475 156 I N -2.060 118.591 120.570 0.136 0.000 2.892 156 I HA 0.588 4.758 4.170 0.000 0.000 0.306 156 I C -0.720 175.445 176.117 0.081 0.000 1.078 156 I CA -1.355 59.959 61.300 0.025 0.000 1.032 156 I CB 2.257 40.212 38.000 -0.076 0.000 1.229 156 I HN 0.022 nan 8.210 nan 0.000 0.435 157 V N 3.250 123.191 119.914 0.046 0.000 2.524 157 V HA 0.273 4.393 4.120 0.000 0.000 0.297 157 V C -0.621 175.507 176.094 0.056 0.000 1.035 157 V CA -0.497 61.860 62.300 0.094 0.000 0.867 157 V CB 1.422 33.345 31.823 0.167 0.000 1.004 157 V HN 0.996 nan 8.190 nan 0.000 0.426 158 C N 4.659 124.007 119.300 0.080 0.000 2.319 158 C HA 0.872 5.332 4.460 0.000 0.000 0.335 158 C C 0.476 175.550 174.990 0.140 0.000 1.274 158 C CA 0.219 59.289 59.018 0.087 0.000 1.806 158 C CB 0.592 28.365 27.740 0.054 0.000 2.329 158 C HN 0.997 nan 8.230 nan 0.000 0.524 159 S N 2.509 118.266 115.700 0.095 0.000 2.651 159 S HA 0.785 5.255 4.470 0.000 0.000 0.279 159 S C 0.534 175.173 174.600 0.064 0.000 1.148 159 S CA 0.697 58.945 58.200 0.081 0.000 0.837 159 S CB 1.358 64.590 63.200 0.053 0.000 1.138 159 S HN 2.265 nan 8.310 nan 0.000 0.478 160 G N 0.632 109.464 108.800 0.053 0.000 2.284 160 G HA2 -0.087 3.873 3.960 0.000 0.000 0.230 160 G HA3 -0.087 3.873 3.960 0.000 0.000 0.230 160 G C 0.345 175.278 174.900 0.056 0.000 1.021 160 G CA 0.178 45.300 45.100 0.037 0.000 0.619 160 G HN 1.511 nan 8.290 nan 0.000 0.510 161 A N 0.151 123.030 122.820 0.098 0.000 2.363 161 A HA 0.729 5.049 4.320 0.000 0.000 0.270 161 A C 0.859 178.530 177.584 0.144 0.000 1.121 161 A CA 0.674 52.783 52.037 0.119 0.000 0.800 161 A CB 0.504 19.591 19.000 0.145 0.000 1.052 161 A HN 0.353 nan 8.150 nan 0.000 0.493 162 K N 0.728 121.196 120.400 0.113 0.000 2.387 162 K HA 0.151 4.471 4.320 0.000 0.000 0.198 162 K C 0.037 176.717 176.600 0.134 0.000 1.022 162 K CA 0.602 56.951 56.287 0.104 0.000 1.128 162 K CB 0.224 32.764 32.500 0.067 0.000 0.853 162 K HN 0.759 nan 8.250 nan 0.000 0.523 163 S N -1.397 114.410 115.700 0.178 0.000 2.550 163 S HA 0.154 4.624 4.470 0.000 0.000 0.270 163 S C 0.460 175.183 174.600 0.205 0.000 1.145 163 S CA -0.943 57.369 58.200 0.187 0.000 0.852 163 S CB 1.883 65.150 63.200 0.112 0.000 1.119 163 S HN 0.174 nan 8.310 nan 0.000 0.465 164 E N 1.576 121.906 120.200 0.216 0.000 2.150 164 E HA -0.039 4.311 4.350 0.000 0.000 0.193 164 E C 1.946 178.539 176.600 -0.012 0.000 0.985 164 E CA 1.371 57.746 56.400 -0.042 0.000 0.814 164 E CB -0.438 29.358 29.700 0.160 0.000 0.752 164 E HN 0.798 nan 8.360 nan 0.000 0.466 165 A N 1.054 123.920 122.820 0.077 0.000 1.898 165 A HA -0.190 4.130 4.320 0.000 0.000 0.216 165 A C 1.761 179.394 177.584 0.082 0.000 1.181 165 A CA 1.788 53.877 52.037 0.088 0.000 0.620 165 A CB -0.441 18.591 19.000 0.052 0.000 0.819 165 A HN 0.261 nan 8.150 nan 0.000 0.442 166 D N -0.102 120.328 120.400 0.051 0.000 2.183 166 D HA 0.047 4.687 4.640 0.000 0.000 0.203 166 D C 2.205 178.509 176.300 0.006 0.000 0.969 166 D CA 1.295 55.320 54.000 0.042 0.000 0.842 166 D CB -0.325 40.506 40.800 0.051 0.000 0.957 166 D HN 0.406 nan 8.370 nan 0.000 0.484 167 A N -0.044 122.725 122.820 -0.086 0.000 1.877 167 A HA -0.158 4.163 4.320 0.000 0.000 0.216 167 A C 2.150 179.584 177.584 -0.250 0.000 1.186 167 A CA 1.108 53.002 52.037 -0.239 0.000 0.620 167 A CB -1.264 17.294 19.000 -0.738 0.000 0.822 167 A HN 0.303 nan 8.150 nan 0.000 0.443 168 W N 0.007 121.156 121.300 -0.251 0.000 2.342 168 W HA -0.147 4.513 4.660 0.000 0.000 0.297 168 W C 2.369 178.838 176.519 -0.083 0.000 1.213 168 W CA 1.616 58.862 57.345 -0.165 0.000 1.251 168 W CB 0.035 29.400 29.460 -0.157 0.000 1.136 168 W HN 0.574 nan 8.180 nan 0.000 0.526 169 E N 0.074 120.371 120.200 0.160 0.000 2.150 169 E HA -0.176 4.174 4.350 0.000 0.000 0.193 169 E C 2.215 178.862 176.600 0.079 0.000 0.985 169 E CA 1.242 57.709 56.400 0.112 0.000 0.814 169 E CB -0.223 29.524 29.700 0.078 0.000 0.752 169 E HN 0.163 nan 8.360 nan 0.000 0.466 170 A N 0.593 123.440 122.820 0.044 0.000 1.877 170 A HA -0.126 4.194 4.320 0.000 0.000 0.216 170 A C 2.388 180.001 177.584 0.047 0.000 1.186 170 A CA 1.425 53.492 52.037 0.052 0.000 0.620 170 A CB -0.673 18.340 19.000 0.021 0.000 0.822 170 A HN 0.225 nan 8.150 nan 0.000 0.443 171 V N -0.021 119.871 119.914 -0.036 0.000 2.407 171 V HA -0.224 3.896 4.120 0.000 0.000 0.248 171 V C 2.647 178.733 176.094 -0.014 0.000 1.055 171 V CA 2.168 64.414 62.300 -0.090 0.000 1.049 171 V CB -0.783 30.878 31.823 -0.269 0.000 0.662 171 V HN 0.611 nan 8.190 nan 0.000 0.455 172 R N 0.149 120.689 120.500 0.067 0.000 2.075 172 R HA -0.155 4.186 4.340 0.000 0.000 0.232 172 R C 2.407 178.742 176.300 0.058 0.000 1.126 172 R CA 1.550 57.708 56.100 0.097 0.000 0.963 172 R CB -0.120 30.259 30.300 0.133 0.000 0.858 172 R HN 0.457 nan 8.270 nan 0.000 0.435 173 K N 0.305 120.749 120.400 0.073 0.000 2.097 173 K HA -0.155 4.165 4.320 0.000 0.000 0.205 173 K C 2.068 178.691 176.600 0.037 0.000 1.050 173 K CA 1.084 57.430 56.287 0.098 0.000 0.938 173 K CB -0.208 32.391 32.500 0.166 0.000 0.718 173 K HN 0.093 nan 8.250 nan 0.000 0.442 174 L N 1.490 122.668 121.223 -0.076 0.000 1.994 174 L HA -0.145 4.195 4.340 0.000 0.000 0.208 174 L C 1.858 178.546 176.870 -0.303 0.000 1.071 174 L CA 1.582 56.132 54.840 -0.483 0.000 0.745 174 L CB -0.484 41.292 42.059 -0.471 0.000 0.892 174 L HN 0.112 nan 8.230 nan 0.000 0.431 175 L N -0.708 120.432 121.223 -0.140 0.000 2.079 175 L HA -0.196 4.145 4.340 0.000 0.000 0.210 175 L C 2.872 179.736 176.870 -0.011 0.000 1.081 175 L CA 1.182 55.993 54.840 -0.049 0.000 0.752 175 L CB -0.576 41.492 42.059 0.016 0.000 0.896 175 L HN 0.322 nan 8.230 nan 0.000 0.433 176 R N 0.066 120.564 120.500 -0.003 0.000 2.075 176 R HA -0.201 4.139 4.340 0.000 0.000 0.232 176 R C 2.196 178.520 176.300 0.040 0.000 1.126 176 R CA 1.664 57.779 56.100 0.025 0.000 0.963 176 R CB -0.017 30.307 30.300 0.041 0.000 0.858 176 R HN 0.285 nan 8.270 nan 0.000 0.435 177 E N 0.505 120.725 120.200 0.032 0.000 2.072 177 E HA -0.103 4.247 4.350 0.000 0.000 0.190 177 E C 2.042 178.752 176.600 0.183 0.000 0.982 177 E CA 0.884 57.361 56.400 0.128 0.000 0.803 177 E CB -0.113 29.598 29.700 0.019 0.000 0.755 177 E HN 0.238 nan 8.360 nan 0.000 0.453 178 L N 0.441 121.671 121.223 0.011 0.000 2.017 178 L HA -0.164 4.176 4.340 0.000 0.000 0.208 178 L C 2.275 179.219 176.870 0.124 0.000 1.073 178 L CA 1.628 56.500 54.840 0.053 0.000 0.745 178 L CB -0.465 41.598 42.059 0.007 0.000 0.894 178 L HN 0.236 nan 8.230 nan 0.000 0.432 179 D N 0.410 120.858 120.400 0.080 0.000 2.092 179 D HA -0.272 4.369 4.640 0.000 0.000 0.193 179 D C 2.195 178.509 176.300 0.022 0.000 0.994 179 D CA 1.418 55.450 54.000 0.054 0.000 0.828 179 D CB 0.000 40.821 40.800 0.034 0.000 0.963 179 D HN 0.053 nan 8.370 nan 0.000 0.450 180 K N -1.084 119.315 120.400 -0.001 0.000 2.211 180 K HA -0.189 4.131 4.320 0.000 0.000 0.204 180 K C 0.684 177.080 176.600 -0.340 0.000 1.047 180 K CA 1.050 57.238 56.287 -0.166 0.000 0.935 180 K CB -0.173 32.205 32.500 -0.203 0.000 0.728 180 K HN 0.331 nan 8.250 nan 0.000 0.452 181 Y N 0.125 120.426 120.300 0.001 0.000 2.658 181 Y HA 0.258 4.809 4.550 0.000 0.000 0.276 181 Y C 0.736 176.640 175.900 0.007 0.000 1.167 181 Y CA 0.033 58.135 58.100 0.003 0.000 1.230 181 Y CB 0.773 39.232 38.460 -0.001 0.000 1.144 181 Y HN 0.214 nan 8.280 nan 0.000 0.529 182 G N 1.379 110.227 108.800 0.079 0.000 2.371 182 G HA2 -0.286 3.674 3.960 0.000 0.000 0.299 182 G HA3 -0.286 3.674 3.960 0.000 0.000 0.299 182 G C 0.265 175.213 174.900 0.081 0.000 1.014 182 G CA 0.584 45.719 45.100 0.059 0.000 1.097 182 G HN 0.574 nan 8.290 nan 0.000 0.512 183 L N -1.309 119.980 121.223 0.109 0.000 2.906 183 L HA 0.464 4.804 4.340 0.000 0.000 0.255 183 L C 1.139 178.092 176.870 0.139 0.000 1.166 183 L CA -0.099 54.821 54.840 0.134 0.000 0.977 183 L CB 0.145 42.309 42.059 0.175 0.000 1.313 183 L HN 0.295 nan 8.230 nan 0.000 0.549 184 L N 0.000 121.273 121.223 0.084 0.000 2.949 184 L HA 0.000 4.340 4.340 0.000 0.000 0.249 184 L CA 0.000 54.866 54.840 0.043 0.000 0.813 184 L CB 0.000 42.108 42.059 0.082 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502