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 3lx1_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFEVVFDGAK EFADLIATAS NLIDEAAFKF TEEGISMRAM DPSRVVLIDL DATA SEQUENCE NLPESIFSKY EVEEPETIGI NMDQFKKILK RGKAKDTLIL RKGDENFLEI DATA SEQUENCE TFEGTAKRTF RLPLIDVEEL ELELPELPFT AKVVLLGEVL KEGIKDASLV DATA SEQUENCE SDAIKFIAKE NEFTMKAEGE TNEVEIRLTL EDEGLLDLEV EEETKSAYGI DATA SEQUENCE RYLSDMVKGI GKADEVILRF GNEMPLQMEY MIRDEGRLTF LLAPRV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.166 177.300 -0.223 0.000 1.155 2 P CA 0.000 62.908 63.100 -0.320 0.000 0.800 2 P CB 0.000 31.555 31.700 -0.242 0.000 0.726 3 F N -2.090 117.701 119.950 -0.264 0.000 2.711 3 F HA 0.836 5.366 4.527 0.005 0.000 0.313 3 F C -1.207 174.423 175.800 -0.283 0.000 1.141 3 F CA -0.933 56.896 58.000 -0.285 0.000 0.941 3 F CB 2.015 40.790 39.000 -0.375 0.000 1.349 3 F HN 0.476 nan 8.300 nan 0.000 0.464 4 E N 1.734 121.983 120.200 0.083 0.000 2.274 4 E HA 0.590 4.943 4.350 0.004 0.000 0.269 4 E C -2.045 174.502 176.600 -0.089 0.000 0.891 4 E CA -0.884 55.528 56.400 0.020 0.000 0.784 4 E CB 2.579 32.258 29.700 -0.036 0.000 1.225 4 E HN 0.972 nan 8.360 nan 0.000 0.412 5 V N 1.160 121.016 119.914 -0.097 0.000 2.735 5 V HA 0.811 4.933 4.120 0.004 0.000 0.310 5 V C -1.092 175.004 176.094 0.004 0.000 1.061 5 V CA -0.567 61.599 62.300 -0.223 0.000 0.913 5 V CB 1.804 33.237 31.823 -0.650 0.000 1.005 5 V HN 0.377 nan 8.190 nan 0.000 0.428 6 V N 4.740 124.761 119.914 0.179 0.000 2.588 6 V HA 0.611 4.733 4.120 0.004 0.000 0.304 6 V C -0.984 175.410 176.094 0.499 0.000 1.042 6 V CA -0.322 62.135 62.300 0.261 0.000 0.877 6 V CB 1.685 33.612 31.823 0.172 0.000 0.996 6 V HN 0.930 nan 8.190 nan 0.000 0.425 7 F N 2.741 122.837 119.950 0.243 0.000 2.536 7 F HA 0.601 5.130 4.527 0.004 0.000 0.322 7 F C -0.430 175.444 175.800 0.122 0.000 1.144 7 F CA -0.559 57.567 58.000 0.211 0.000 0.924 7 F CB 1.558 40.657 39.000 0.164 0.000 1.181 7 F HN 0.478 nan 8.300 nan 0.000 0.438 8 D N 4.332 124.569 120.400 -0.271 0.000 2.295 8 D HA 0.511 5.154 4.640 0.004 0.000 0.248 8 D C 0.234 176.451 176.300 -0.138 0.000 1.154 8 D CA 0.737 54.658 54.000 -0.131 0.000 0.857 8 D CB 1.331 42.046 40.800 -0.141 0.000 1.117 8 D HN 0.961 nan 8.370 nan 0.000 0.468 9 G N 1.721 110.581 108.800 0.101 0.000 3.026 9 G HA2 0.027 3.990 3.960 0.004 0.000 0.252 9 G HA3 0.027 3.990 3.960 0.004 0.000 0.252 9 G C 0.919 176.053 174.900 0.390 0.000 1.070 9 G CA -0.131 45.079 45.100 0.183 0.000 1.183 9 G HN 0.578 nan 8.290 nan 0.000 0.571 10 A N 1.095 124.115 122.820 0.334 0.000 1.933 10 A HA -0.000 4.322 4.320 0.004 0.000 0.218 10 A C 2.253 180.002 177.584 0.276 0.000 1.175 10 A CA 2.296 54.555 52.037 0.369 0.000 0.628 10 A CB -0.202 19.031 19.000 0.388 0.000 0.814 10 A HN 0.752 nan 8.150 nan 0.000 0.444 11 K N -0.224 120.283 120.400 0.177 0.000 2.057 11 K HA -0.238 4.085 4.320 0.004 0.000 0.207 11 K C 2.046 178.724 176.600 0.130 0.000 1.049 11 K CA 1.837 58.187 56.287 0.106 0.000 0.931 11 K CB -0.123 32.413 32.500 0.059 0.000 0.714 11 K HN 0.499 nan 8.250 nan 0.000 0.440 12 E N 0.240 120.562 120.200 0.203 0.000 2.077 12 E HA -0.210 4.143 4.350 0.004 0.000 0.193 12 E C 1.760 178.415 176.600 0.093 0.000 0.989 12 E CA 1.405 57.913 56.400 0.180 0.000 0.800 12 E CB -0.488 29.378 29.700 0.277 0.000 0.746 12 E HN 0.356 nan 8.360 nan 0.000 0.452 13 F N 0.547 120.463 119.950 -0.057 0.000 2.171 13 F HA -0.091 4.439 4.527 0.005 0.000 0.300 13 F C 2.147 177.820 175.800 -0.211 0.000 1.090 13 F CA 1.580 59.365 58.000 -0.359 0.000 1.293 13 F CB -0.503 38.133 39.000 -0.607 0.000 1.013 13 F HN 0.177 nan 8.300 nan 0.000 0.486 14 A N -0.050 122.817 122.820 0.079 0.000 1.902 14 A HA -0.218 4.105 4.320 0.004 0.000 0.217 14 A C 1.985 179.521 177.584 -0.079 0.000 1.181 14 A CA 2.039 54.066 52.037 -0.017 0.000 0.623 14 A CB -0.990 18.020 19.000 0.015 0.000 0.818 14 A HN 0.405 nan 8.150 nan 0.000 0.443 15 D N 0.286 120.658 120.400 -0.047 0.000 2.149 15 D HA -0.138 4.504 4.640 0.004 0.000 0.198 15 D C 2.008 178.268 176.300 -0.067 0.000 0.990 15 D CA 1.381 55.358 54.000 -0.038 0.000 0.839 15 D CB -0.378 40.420 40.800 -0.003 0.000 0.948 15 D HN 0.544 nan 8.370 nan 0.000 0.460 16 L N 0.345 121.478 121.223 -0.151 0.000 2.017 16 L HA -0.133 4.210 4.340 0.004 0.000 0.208 16 L C 2.422 179.191 176.870 -0.168 0.000 1.073 16 L CA 0.712 55.443 54.840 -0.183 0.000 0.745 16 L CB -0.562 41.278 42.059 -0.366 0.000 0.894 16 L HN -0.000 nan 8.230 nan 0.000 0.432 17 I N 0.936 121.348 120.570 -0.262 0.000 2.286 17 I HA -0.228 3.945 4.170 0.004 0.000 0.248 17 I C 2.955 179.046 176.117 -0.043 0.000 1.115 17 I CA 1.504 62.715 61.300 -0.147 0.000 1.392 17 I CB -1.466 36.360 38.000 -0.290 0.000 1.065 17 I HN 0.210 nan 8.210 nan 0.000 0.418 18 A N 0.957 123.744 122.820 -0.055 0.000 1.865 18 A HA -0.238 4.085 4.320 0.004 0.000 0.217 18 A C 2.458 180.058 177.584 0.026 0.000 1.191 18 A CA 2.714 54.746 52.037 -0.009 0.000 0.623 18 A CB -1.210 17.781 19.000 -0.016 0.000 0.826 18 A HN 0.414 nan 8.150 nan 0.000 0.444 19 T N 0.528 115.103 114.554 0.036 0.000 2.597 19 T HA -0.178 4.175 4.350 0.004 0.000 0.267 19 T C 2.185 176.960 174.700 0.125 0.000 1.053 19 T CA 2.253 64.407 62.100 0.089 0.000 1.165 19 T CB -0.651 68.295 68.868 0.130 0.000 0.863 19 T HN 0.666 nan 8.240 nan 0.000 0.427 20 A N 0.834 123.723 122.820 0.115 0.000 1.969 20 A HA -0.049 4.274 4.320 0.004 0.000 0.218 20 A C 2.528 180.188 177.584 0.127 0.000 1.169 20 A CA 1.987 54.108 52.037 0.140 0.000 0.635 20 A CB -0.858 18.199 19.000 0.096 0.000 0.810 20 A HN 0.486 nan 8.150 nan 0.000 0.445 21 S N 0.193 115.957 115.700 0.106 0.000 2.453 21 S HA -0.133 4.339 4.470 0.004 0.000 0.231 21 S C 1.690 176.339 174.600 0.083 0.000 1.005 21 S CA 1.145 59.408 58.200 0.105 0.000 0.949 21 S CB -0.637 62.620 63.200 0.096 0.000 0.774 21 S HN 0.610 nan 8.310 nan 0.000 0.510 22 N N 1.195 119.937 118.700 0.070 0.000 2.289 22 N HA 0.009 4.751 4.740 0.004 0.000 0.184 22 N C 1.391 176.935 175.510 0.057 0.000 1.016 22 N CA 1.119 54.198 53.050 0.048 0.000 0.872 22 N CB -0.261 38.243 38.487 0.030 0.000 0.973 22 N HN 0.459 nan 8.380 nan 0.000 0.433 23 L N -0.600 120.677 121.223 0.090 0.000 2.537 23 L HA 0.225 4.568 4.340 0.004 0.000 0.224 23 L C -0.053 176.883 176.870 0.109 0.000 1.065 23 L CA 0.278 55.184 54.840 0.110 0.000 0.860 23 L CB 0.537 42.688 42.059 0.153 0.000 1.086 23 L HN -0.070 nan 8.230 nan 0.000 0.482 24 I N -0.135 120.499 120.570 0.106 0.000 2.436 24 I HA 0.192 4.365 4.170 0.004 0.000 0.289 24 I C 0.071 176.247 176.117 0.099 0.000 1.010 24 I CA -0.213 61.144 61.300 0.095 0.000 1.098 24 I CB 1.546 39.597 38.000 0.085 0.000 1.266 24 I HN -0.033 nan 8.210 nan 0.000 0.434 25 D N 3.553 124.005 120.400 0.087 0.000 2.262 25 D HA 0.082 4.725 4.640 0.004 0.000 0.212 25 D C 0.164 176.528 176.300 0.108 0.000 0.964 25 D CA 1.063 55.118 54.000 0.091 0.000 0.875 25 D CB 0.822 41.666 40.800 0.073 0.000 0.996 25 D HN 0.553 nan 8.370 nan 0.000 0.497 26 E N -0.495 119.763 120.200 0.098 0.000 2.308 26 E HA 0.689 5.042 4.350 0.004 0.000 0.275 26 E C -1.373 175.280 176.600 0.088 0.000 0.890 26 E CA -0.666 55.797 56.400 0.106 0.000 0.754 26 E CB 2.970 32.718 29.700 0.080 0.000 1.207 26 E HN -0.007 nan 8.360 nan 0.000 0.426 27 A N 1.408 124.300 122.820 0.120 0.000 2.520 27 A HA 0.769 5.092 4.320 0.004 0.000 0.298 27 A C -1.298 176.319 177.584 0.055 0.000 1.051 27 A CA -0.568 51.474 52.037 0.008 0.000 0.690 27 A CB 1.664 20.572 19.000 -0.154 0.000 1.281 27 A HN 0.572 nan 8.150 nan 0.000 0.402 28 A N 1.411 124.202 122.820 -0.047 0.000 2.269 28 A HA 0.691 5.013 4.320 0.004 0.000 0.302 28 A C -1.037 176.490 177.584 -0.095 0.000 1.266 28 A CA -0.132 51.925 52.037 0.032 0.000 0.894 28 A CB -0.460 18.551 19.000 0.018 0.000 1.147 28 A HN 0.653 nan 8.150 nan 0.000 0.537 29 F N 1.888 121.884 119.950 0.077 0.000 2.404 29 F HA 0.421 4.951 4.527 0.005 0.000 0.354 29 F C 0.651 176.508 175.800 0.096 0.000 1.122 29 F CA -0.268 57.761 58.000 0.048 0.000 1.080 29 F CB 1.830 40.881 39.000 0.085 0.000 1.131 29 F HN 0.556 nan 8.300 nan 0.000 0.471 30 K N 4.816 125.290 120.400 0.123 0.000 2.293 30 K HA 0.464 4.786 4.320 0.004 0.000 0.267 30 K C -1.524 175.103 176.600 0.045 0.000 1.010 30 K CA -0.339 56.032 56.287 0.140 0.000 0.875 30 K CB 0.545 33.081 32.500 0.060 0.000 1.106 30 K HN 0.480 nan 8.250 nan 0.000 0.450 31 F N 3.272 123.206 119.950 -0.027 0.000 2.405 31 F HA 0.224 4.753 4.527 0.005 0.000 0.355 31 F C 0.923 176.706 175.800 -0.029 0.000 1.121 31 F CA -0.177 57.748 58.000 -0.125 0.000 1.112 31 F CB 1.676 40.384 39.000 -0.486 0.000 1.126 31 F HN 0.564 nan 8.300 nan 0.000 0.481 32 T N -1.506 113.146 114.554 0.164 0.000 2.858 32 T HA 0.315 4.668 4.350 0.004 0.000 0.285 32 T C 0.793 175.632 174.700 0.232 0.000 1.052 32 T CA -0.814 61.379 62.100 0.154 0.000 1.009 32 T CB 1.480 70.406 68.868 0.095 0.000 1.241 32 T HN 0.567 nan 8.240 nan 0.000 0.542 33 E N 0.233 120.544 120.200 0.186 0.000 2.209 33 E HA -0.135 4.217 4.350 0.004 0.000 0.196 33 E C 1.633 178.311 176.600 0.129 0.000 0.993 33 E CA 1.175 57.705 56.400 0.216 0.000 0.819 33 E CB 0.084 29.857 29.700 0.121 0.000 0.745 33 E HN 0.597 nan 8.360 nan 0.000 0.477 34 E N -0.163 120.065 120.200 0.047 0.000 2.385 34 E HA 0.127 4.480 4.350 0.004 0.000 0.194 34 E C 1.043 177.556 176.600 -0.146 0.000 1.013 34 E CA 0.520 56.888 56.400 -0.054 0.000 0.866 34 E CB 1.120 30.806 29.700 -0.023 0.000 0.832 34 E HN 0.202 nan 8.360 nan 0.000 0.500 35 G N 0.732 109.487 108.800 -0.076 0.000 2.345 35 G HA2 0.225 4.187 3.960 0.004 0.000 0.285 35 G HA3 0.225 4.187 3.960 0.004 0.000 0.285 35 G C -1.543 173.379 174.900 0.037 0.000 1.297 35 G CA -0.988 44.068 45.100 -0.073 0.000 0.875 35 G HN 0.004 nan 8.290 nan 0.000 0.506 36 I N 1.512 122.079 120.570 -0.005 0.000 2.377 36 I HA 0.569 4.741 4.170 0.004 0.000 0.293 36 I C 0.366 176.430 176.117 -0.089 0.000 0.987 36 I CA -0.743 60.434 61.300 -0.206 0.000 1.185 36 I CB 2.013 39.787 38.000 -0.376 0.000 1.341 36 I HN 0.676 nan 8.210 nan 0.000 0.455 37 S N 7.057 122.692 115.700 -0.109 0.000 2.542 37 S HA 0.809 5.282 4.470 0.004 0.000 0.293 37 S C -0.700 173.805 174.600 -0.157 0.000 1.089 37 S CA -0.810 57.330 58.200 -0.101 0.000 0.961 37 S CB 2.611 65.765 63.200 -0.078 0.000 1.062 37 S HN 0.610 nan 8.310 nan 0.000 0.483 38 M N 2.405 121.867 119.600 -0.231 0.000 2.322 38 M HA 0.494 4.977 4.480 0.004 0.000 0.286 38 M C -1.820 174.313 176.300 -0.279 0.000 1.111 38 M CA -0.282 54.786 55.300 -0.387 0.000 0.941 38 M CB 2.365 34.472 32.600 -0.821 0.000 1.671 38 M HN 1.121 nan 8.290 nan 0.000 0.470 39 R N 3.362 123.727 120.500 -0.226 0.000 2.575 39 R HA 0.924 5.266 4.340 0.004 0.000 0.293 39 R C -2.082 174.139 176.300 -0.131 0.000 0.983 39 R CA -0.228 55.778 56.100 -0.157 0.000 0.887 39 R CB 1.947 32.182 30.300 -0.109 0.000 1.184 39 R HN 0.867 nan 8.270 nan 0.000 0.445 40 A N 4.646 127.406 122.820 -0.099 0.000 2.608 40 A HA 0.547 4.869 4.320 0.004 0.000 0.292 40 A C -1.396 176.178 177.584 -0.017 0.000 1.066 40 A CA -0.894 51.108 52.037 -0.059 0.000 0.676 40 A CB 1.862 20.820 19.000 -0.070 0.000 1.277 40 A HN 0.641 nan 8.150 nan 0.000 0.413 41 M N 2.001 121.604 119.600 0.005 0.000 2.578 41 M HA 0.319 4.801 4.480 0.004 0.000 0.321 41 M C -0.295 176.034 176.300 0.048 0.000 1.182 41 M CA -0.846 54.469 55.300 0.026 0.000 0.965 41 M CB 1.623 34.234 32.600 0.018 0.000 1.694 41 M HN 0.976 nan 8.290 nan 0.000 0.461 42 D N 1.768 122.211 120.400 0.071 0.000 2.384 42 D HA 0.130 4.773 4.640 0.004 0.000 0.244 42 D C -2.167 174.184 176.300 0.085 0.000 1.251 42 D CA -1.165 52.895 54.000 0.099 0.000 0.961 42 D CB 0.536 41.431 40.800 0.159 0.000 1.116 42 D HN 0.211 nan 8.370 nan 0.000 0.484 43 P HA -0.108 nan 4.420 nan 0.000 0.219 43 P C 1.297 178.644 177.300 0.078 0.000 1.146 43 P CA 1.551 64.695 63.100 0.073 0.000 0.808 43 P CB -0.033 31.707 31.700 0.067 0.000 0.779 44 S N -1.638 114.131 115.700 0.115 0.000 2.593 44 S HA 0.046 4.519 4.470 0.004 0.000 0.217 44 S C 0.722 175.358 174.600 0.061 0.000 0.966 44 S CA -0.245 58.021 58.200 0.110 0.000 0.914 44 S CB -0.677 62.642 63.200 0.198 0.000 0.776 44 S HN -0.035 nan 8.310 nan 0.000 0.523 45 R N -0.397 120.130 120.500 0.045 0.000 3.422 45 R HA -0.107 4.236 4.340 0.004 0.000 0.267 45 R C 0.164 176.450 176.300 -0.025 0.000 1.074 45 R CA 0.783 56.891 56.100 0.014 0.000 0.718 45 R CB -2.804 27.505 30.300 0.014 0.000 1.157 45 R HN 0.495 nan 8.270 nan 0.000 0.440 46 V N -0.773 119.096 119.914 -0.075 0.000 3.379 46 V HA 0.095 4.217 4.120 0.004 0.000 0.249 46 V C 0.779 176.744 176.094 -0.215 0.000 1.184 46 V CA 0.919 63.093 62.300 -0.211 0.000 1.106 46 V CB 1.132 32.666 31.823 -0.481 0.000 0.826 46 V HN 0.120 nan 8.190 nan 0.000 0.465 47 V N 1.710 121.545 119.914 -0.133 0.000 2.540 47 V HA 0.502 4.625 4.120 0.004 0.000 0.302 47 V C -0.772 175.347 176.094 0.041 0.000 1.035 47 V CA -0.623 61.654 62.300 -0.039 0.000 0.873 47 V CB 2.105 33.941 31.823 0.021 0.000 0.992 47 V HN 0.235 nan 8.190 nan 0.000 0.428 48 L N 6.461 127.719 121.223 0.057 0.000 2.282 48 L HA 0.657 5.000 4.340 0.004 0.000 0.288 48 L C -0.552 176.352 176.870 0.056 0.000 1.033 48 L CA 0.284 55.149 54.840 0.043 0.000 0.807 48 L CB 0.939 43.008 42.059 0.016 0.000 1.209 48 L HN 0.535 nan 8.230 nan 0.000 0.423 49 I N 4.365 124.937 120.570 0.003 0.000 2.412 49 I HA 0.377 4.550 4.170 0.004 0.000 0.296 49 I C -0.729 175.276 176.117 -0.187 0.000 0.987 49 I CA -0.510 60.719 61.300 -0.118 0.000 1.180 49 I CB 1.699 39.652 38.000 -0.078 0.000 1.340 49 I HN 0.579 nan 8.210 nan 0.000 0.455 50 D N 6.733 126.967 120.400 -0.278 0.000 2.620 50 D HA 0.358 5.000 4.640 0.004 0.000 0.252 50 D C -1.724 174.403 176.300 -0.288 0.000 1.207 50 D CA -0.448 53.412 54.000 -0.233 0.000 0.884 50 D CB 2.340 43.037 40.800 -0.171 0.000 1.262 50 D HN 0.246 nan 8.370 nan 0.000 0.552 51 L N 3.996 125.070 121.223 -0.248 0.000 2.341 51 L HA 0.562 4.905 4.340 0.004 0.000 0.278 51 L C -1.371 175.406 176.870 -0.155 0.000 1.005 51 L CA -0.443 54.260 54.840 -0.228 0.000 0.818 51 L CB 1.631 43.567 42.059 -0.205 0.000 1.259 51 L HN 0.274 nan 8.230 nan 0.000 0.418 52 N N 4.275 122.897 118.700 -0.130 0.000 2.448 52 N HA 0.555 5.297 4.740 0.004 0.000 0.279 52 N C -1.843 173.647 175.510 -0.035 0.000 1.025 52 N CA -0.342 52.663 53.050 -0.076 0.000 0.898 52 N CB 1.170 39.612 38.487 -0.076 0.000 1.303 52 N HN 0.639 nan 8.380 nan 0.000 0.495 53 L N 5.051 126.295 121.223 0.034 0.000 2.356 53 L HA 0.536 4.878 4.340 0.004 0.000 0.264 53 L C -2.130 174.850 176.870 0.184 0.000 1.029 53 L CA -1.755 53.162 54.840 0.129 0.000 0.897 53 L CB 1.360 43.591 42.059 0.287 0.000 1.256 53 L HN 0.368 nan 8.230 nan 0.000 0.444 54 P HA 0.008 nan 4.420 nan 0.000 0.274 54 P C 0.564 177.879 177.300 0.026 0.000 1.237 54 P CA -0.249 62.854 63.100 0.004 0.000 0.793 54 P CB 1.237 32.919 31.700 -0.029 0.000 0.977 55 E N 1.561 121.612 120.200 -0.249 0.000 2.169 55 E HA -0.270 4.083 4.350 0.004 0.000 0.202 55 E C 1.602 178.200 176.600 -0.003 0.000 1.016 55 E CA 2.300 58.446 56.400 -0.424 0.000 0.817 55 E CB -0.255 29.135 29.700 -0.516 0.000 0.736 55 E HN 0.510 nan 8.360 nan 0.000 0.462 56 S N 0.506 116.193 115.700 -0.022 0.000 2.469 56 S HA -0.154 4.318 4.470 0.004 0.000 0.238 56 S C 2.042 176.634 174.600 -0.014 0.000 0.998 56 S CA 1.026 59.224 58.200 -0.004 0.000 0.957 56 S CB -0.725 62.462 63.200 -0.022 0.000 0.764 56 S HN 0.584 nan 8.310 nan 0.000 0.514 57 I N -2.949 117.588 120.570 -0.055 0.000 3.578 57 I HA 0.425 4.597 4.170 0.004 0.000 0.295 57 I C -0.405 175.511 176.117 -0.335 0.000 1.280 57 I CA -0.417 60.766 61.300 -0.196 0.000 1.347 57 I CB -0.175 37.707 38.000 -0.197 0.000 1.051 57 I HN 0.017 nan 8.210 nan 0.000 0.460 58 F N 1.519 121.553 119.950 0.140 0.000 2.422 58 F HA 0.326 4.856 4.527 0.004 0.000 0.333 58 F C 1.860 177.721 175.800 0.102 0.000 1.095 58 F CA -0.334 57.784 58.000 0.196 0.000 1.038 58 F CB 1.762 40.991 39.000 0.381 0.000 1.156 58 F HN -0.028 nan 8.300 nan 0.000 0.483 59 S N 0.695 116.540 115.700 0.241 0.000 2.428 59 S HA -0.048 4.425 4.470 0.004 0.000 0.230 59 S C 0.373 175.078 174.600 0.174 0.000 1.014 59 S CA 0.489 58.772 58.200 0.139 0.000 0.957 59 S CB -0.055 63.191 63.200 0.076 0.000 0.784 59 S HN 0.638 nan 8.310 nan 0.000 0.499 60 K N -0.833 119.714 120.400 0.244 0.000 2.543 60 K HA 0.440 4.762 4.320 0.004 0.000 0.255 60 K C -2.470 174.284 176.600 0.257 0.000 0.934 60 K CA -0.797 55.610 56.287 0.201 0.000 0.810 60 K CB 1.747 34.321 32.500 0.123 0.000 1.315 60 K HN 0.205 nan 8.250 nan 0.000 0.433 61 Y N 2.831 123.178 120.300 0.078 0.000 2.301 61 Y HA 0.317 4.869 4.550 0.004 0.000 0.325 61 Y C -1.494 174.423 175.900 0.029 0.000 1.103 61 Y CA -0.465 57.653 58.100 0.031 0.000 1.182 61 Y CB 1.580 40.075 38.460 0.060 0.000 1.139 61 Y HN 0.524 nan 8.280 nan 0.000 0.443 62 E N 5.598 125.676 120.200 -0.204 0.000 2.325 62 E HA 0.331 4.684 4.350 0.004 0.000 0.248 62 E C -1.480 175.041 176.600 -0.132 0.000 0.912 62 E CA -0.416 55.939 56.400 -0.076 0.000 0.782 62 E CB 2.125 31.818 29.700 -0.012 0.000 1.264 62 E HN 0.401 nan 8.360 nan 0.000 0.417 63 V N 4.433 124.304 119.914 -0.071 0.000 2.275 63 V HA 0.116 4.239 4.120 0.004 0.000 0.272 63 V C 1.173 177.299 176.094 0.055 0.000 1.028 63 V CA -0.403 61.894 62.300 -0.006 0.000 0.810 63 V CB 1.236 33.065 31.823 0.010 0.000 1.043 63 V HN 0.441 nan 8.190 nan 0.000 0.453 64 E N 2.257 122.482 120.200 0.042 0.000 2.107 64 E HA -0.003 4.350 4.350 0.004 0.000 0.191 64 E C 0.392 177.010 176.600 0.030 0.000 0.982 64 E CA 0.823 57.238 56.400 0.025 0.000 0.809 64 E CB 0.449 30.146 29.700 -0.005 0.000 0.756 64 E HN 0.676 nan 8.360 nan 0.000 0.459 65 E N 0.575 120.800 120.200 0.042 0.000 2.292 65 E HA 0.298 4.650 4.350 0.004 0.000 0.272 65 E C -2.552 174.098 176.600 0.084 0.000 0.881 65 E CA -2.350 54.078 56.400 0.045 0.000 0.754 65 E CB 2.036 31.746 29.700 0.017 0.000 1.201 65 E HN -0.088 nan 8.360 nan 0.000 0.425 66 P HA 0.105 nan 4.420 nan 0.000 0.267 66 P C -0.529 176.839 177.300 0.114 0.000 1.209 66 P CA 0.357 63.521 63.100 0.108 0.000 0.763 66 P CB 0.925 32.674 31.700 0.081 0.000 0.816 67 E N 1.573 121.872 120.200 0.165 0.000 2.354 67 E HA 0.330 4.683 4.350 0.004 0.000 0.283 67 E C -1.318 175.422 176.600 0.233 0.000 0.938 67 E CA -0.526 55.972 56.400 0.164 0.000 0.777 67 E CB 1.535 31.333 29.700 0.164 0.000 1.222 67 E HN 0.209 nan 8.360 nan 0.000 0.423 68 T N 4.563 119.224 114.554 0.179 0.000 2.794 68 T HA 0.548 4.900 4.350 0.004 0.000 0.280 68 T C -0.084 174.731 174.700 0.191 0.000 0.987 68 T CA -0.533 61.692 62.100 0.209 0.000 0.993 68 T CB 0.253 69.201 68.868 0.134 0.000 0.939 68 T HN 0.430 nan 8.240 nan 0.000 0.449 69 I N -0.359 120.369 120.570 0.263 0.000 2.646 69 I HA 0.915 5.087 4.170 0.004 0.000 0.299 69 I C 0.165 176.410 176.117 0.214 0.000 1.036 69 I CA -1.251 60.162 61.300 0.188 0.000 1.074 69 I CB 2.007 40.095 38.000 0.147 0.000 1.258 69 I HN 0.651 nan 8.210 nan 0.000 0.430 70 G N 5.795 114.676 108.800 0.134 0.000 2.343 70 G HA2 0.726 4.689 3.960 0.004 0.000 0.319 70 G HA3 0.726 4.689 3.960 0.004 0.000 0.319 70 G C -0.954 174.013 174.900 0.111 0.000 1.126 70 G CA -0.650 44.533 45.100 0.138 0.000 0.889 70 G HN 0.619 nan 8.290 nan 0.000 0.457 71 I N 1.959 122.624 120.570 0.159 0.000 2.499 71 I HA 0.181 4.353 4.170 0.004 0.000 0.288 71 I C -0.496 175.706 176.117 0.142 0.000 1.048 71 I CA -1.012 60.343 61.300 0.090 0.000 1.062 71 I CB 2.265 40.260 38.000 -0.008 0.000 1.238 71 I HN 0.407 nan 8.210 nan 0.000 0.426 72 N N 7.030 125.792 118.700 0.103 0.000 2.431 72 N HA 0.080 4.823 4.740 0.004 0.000 0.265 72 N C 0.692 176.317 175.510 0.191 0.000 1.184 72 N CA -0.027 53.100 53.050 0.129 0.000 0.943 72 N CB 1.021 39.566 38.487 0.097 0.000 1.080 72 N HN 0.590 nan 8.380 nan 0.000 0.477 73 M N 2.182 121.912 119.600 0.216 0.000 2.200 73 M HA -0.122 4.361 4.480 0.004 0.000 0.265 73 M C 1.323 177.754 176.300 0.219 0.000 1.066 73 M CA 1.081 56.548 55.300 0.279 0.000 1.127 73 M CB -0.946 31.802 32.600 0.247 0.000 1.379 73 M HN 0.536 nan 8.290 nan 0.000 0.420 74 D N 0.266 120.756 120.400 0.150 0.000 2.104 74 D HA -0.182 4.461 4.640 0.004 0.000 0.194 74 D C 2.075 178.443 176.300 0.114 0.000 0.994 74 D CA 1.354 55.419 54.000 0.108 0.000 0.830 74 D CB 0.205 41.053 40.800 0.081 0.000 0.959 74 D HN 0.188 nan 8.370 nan 0.000 0.452 75 Q N -0.652 119.226 119.800 0.131 0.000 2.050 75 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 75 Q C 2.127 178.239 176.000 0.187 0.000 0.980 75 Q CA 0.674 56.552 55.803 0.125 0.000 0.840 75 Q CB -0.759 28.045 28.738 0.111 0.000 0.898 75 Q HN 0.375 nan 8.270 nan 0.000 0.424 76 F N 2.231 122.203 119.950 0.037 0.000 2.095 76 F HA -0.232 4.297 4.527 0.004 0.000 0.298 76 F C 2.373 178.196 175.800 0.038 0.000 1.104 76 F CA 1.734 59.755 58.000 0.034 0.000 1.232 76 F CB -0.465 38.566 39.000 0.051 0.000 0.987 76 F HN 0.068 nan 8.300 nan 0.000 0.475 77 K N 0.145 120.595 120.400 0.084 0.000 2.063 77 K HA -0.223 4.100 4.320 0.004 0.000 0.208 77 K C 2.114 178.695 176.600 -0.032 0.000 1.048 77 K CA 1.529 57.794 56.287 -0.037 0.000 0.928 77 K CB -0.073 32.433 32.500 0.011 0.000 0.713 77 K HN -0.023 nan 8.250 nan 0.000 0.442 78 K N 0.997 121.399 120.400 0.003 0.000 2.057 78 K HA -0.096 4.227 4.320 0.004 0.000 0.207 78 K C 2.098 178.646 176.600 -0.086 0.000 1.049 78 K CA 1.441 57.713 56.287 -0.024 0.000 0.931 78 K CB -0.442 32.058 32.500 0.001 0.000 0.714 78 K HN 0.314 nan 8.250 nan 0.000 0.440 79 I N 0.767 121.265 120.570 -0.120 0.000 2.142 79 I HA -0.274 3.898 4.170 0.004 0.000 0.240 79 I C 2.192 178.249 176.117 -0.101 0.000 1.078 79 I CA 1.043 62.159 61.300 -0.307 0.000 1.343 79 I CB -0.350 37.451 38.000 -0.333 0.000 1.046 79 I HN 0.010 nan 8.210 nan 0.000 0.405 80 L N 0.508 121.727 121.223 -0.005 0.000 2.187 80 L HA -0.230 4.113 4.340 0.004 0.000 0.213 80 L C 2.367 179.231 176.870 -0.009 0.000 1.100 80 L CA 1.356 56.256 54.840 0.101 0.000 0.765 80 L CB -0.603 41.403 42.059 -0.088 0.000 0.904 80 L HN 0.215 nan 8.230 nan 0.000 0.437 81 K N -0.368 119.986 120.400 -0.077 0.000 2.442 81 K HA -0.077 4.246 4.320 0.004 0.000 0.198 81 K C 1.992 178.492 176.600 -0.167 0.000 1.042 81 K CA 0.444 56.671 56.287 -0.099 0.000 0.958 81 K CB 0.045 32.505 32.500 -0.067 0.000 0.766 81 K HN 0.250 nan 8.250 nan 0.000 0.474 82 R N 0.311 120.655 120.500 -0.259 0.000 2.235 82 R HA -0.002 4.341 4.340 0.004 0.000 0.213 82 R C 1.050 176.954 176.300 -0.660 0.000 1.059 82 R CA 0.312 56.207 56.100 -0.342 0.000 0.997 82 R CB -0.309 29.866 30.300 -0.208 0.000 0.884 82 R HN 0.077 nan 8.270 nan 0.000 0.462 83 G N 1.606 109.862 108.800 -0.907 0.000 2.442 83 G HA2 0.128 4.091 3.960 0.004 0.000 0.249 83 G HA3 0.128 4.091 3.960 0.004 0.000 0.249 83 G C -0.255 174.464 174.900 -0.302 0.000 1.263 83 G CA -0.372 44.204 45.100 -0.874 0.000 0.846 83 G HN 0.052 nan 8.290 nan 0.000 0.555 84 K N 1.173 121.463 120.400 -0.185 0.000 2.090 84 K HA 0.414 4.737 4.320 0.004 0.000 0.250 84 K C 1.514 178.118 176.600 0.007 0.000 1.004 84 K CA -0.131 56.118 56.287 -0.063 0.000 0.919 84 K CB 1.513 33.992 32.500 -0.036 0.000 1.045 84 K HN 0.412 nan 8.250 nan 0.000 0.471 85 A N 1.730 124.560 122.820 0.018 0.000 1.908 85 A HA -0.165 4.158 4.320 0.004 0.000 0.218 85 A C 1.424 179.045 177.584 0.061 0.000 1.181 85 A CA 1.572 53.636 52.037 0.045 0.000 0.627 85 A CB -0.150 18.869 19.000 0.031 0.000 0.818 85 A HN 0.543 nan 8.150 nan 0.000 0.445 86 K N 0.468 120.897 120.400 0.048 0.000 2.404 86 K HA 0.081 4.404 4.320 0.004 0.000 0.194 86 K C -0.682 175.963 176.600 0.075 0.000 1.023 86 K CA -0.131 56.188 56.287 0.053 0.000 1.094 86 K CB -0.001 32.520 32.500 0.036 0.000 0.841 86 K HN 0.409 nan 8.250 nan 0.000 0.523 87 D N 1.980 122.438 120.400 0.096 0.000 2.423 87 D HA 0.007 4.649 4.640 0.004 0.000 0.238 87 D C -0.055 176.356 176.300 0.185 0.000 1.142 87 D CA 0.679 54.770 54.000 0.151 0.000 0.884 87 D CB 0.888 41.806 40.800 0.197 0.000 1.199 87 D HN -0.112 nan 8.370 nan 0.000 0.438 88 T N 2.152 116.813 114.554 0.178 0.000 2.817 88 T HA 0.311 4.663 4.350 0.004 0.000 0.293 88 T C 0.067 174.898 174.700 0.218 0.000 0.964 88 T CA -0.522 61.683 62.100 0.175 0.000 1.085 88 T CB 0.646 69.586 68.868 0.119 0.000 0.921 88 T HN 0.120 nan 8.240 nan 0.000 0.502 89 L N 5.167 126.524 121.223 0.225 0.000 2.307 89 L HA 0.690 5.033 4.340 0.004 0.000 0.284 89 L C -1.174 175.734 176.870 0.063 0.000 1.023 89 L CA -0.448 54.473 54.840 0.135 0.000 0.810 89 L CB 0.665 42.807 42.059 0.138 0.000 1.231 89 L HN 0.588 nan 8.230 nan 0.000 0.423 90 I N 5.976 126.524 120.570 -0.037 0.000 2.436 90 I HA 0.397 4.570 4.170 0.004 0.000 0.289 90 I C -0.930 175.153 176.117 -0.057 0.000 1.010 90 I CA -0.459 60.830 61.300 -0.018 0.000 1.098 90 I CB 1.697 39.692 38.000 -0.010 0.000 1.266 90 I HN 0.448 nan 8.210 nan 0.000 0.434 91 L N 6.620 127.834 121.223 -0.014 0.000 2.305 91 L HA 0.645 4.987 4.340 0.004 0.000 0.284 91 L C -0.190 176.717 176.870 0.062 0.000 1.013 91 L CA -0.511 54.348 54.840 0.032 0.000 0.819 91 L CB 1.493 43.616 42.059 0.107 0.000 1.227 91 L HN 0.561 nan 8.230 nan 0.000 0.417 92 R N 2.537 123.011 120.500 -0.043 0.000 2.628 92 R HA 0.540 4.882 4.340 0.004 0.000 0.288 92 R C -1.345 174.667 176.300 -0.481 0.000 0.980 92 R CA -0.971 55.004 56.100 -0.208 0.000 0.891 92 R CB 2.378 32.593 30.300 -0.141 0.000 1.188 92 R HN 0.379 nan 8.270 nan 0.000 0.450 93 K N 1.539 121.353 120.400 -0.976 0.000 2.426 93 K HA 0.531 4.853 4.320 0.004 0.000 0.254 93 K C -0.702 175.443 176.600 -0.758 0.000 0.936 93 K CA -0.451 55.207 56.287 -1.048 0.000 0.801 93 K CB 1.883 33.281 32.500 -1.837 0.000 1.139 93 K HN 0.666 nan 8.250 nan 0.000 0.424 94 G N 1.143 109.592 108.800 -0.585 0.000 2.890 94 G HA2 0.095 4.058 3.960 0.004 0.000 0.189 94 G HA3 0.095 4.058 3.960 0.004 0.000 0.189 94 G C -0.128 174.522 174.900 -0.418 0.000 1.342 94 G CA -0.287 44.553 45.100 -0.434 0.000 1.026 94 G HN 0.647 nan 8.290 nan 0.000 0.579 95 D N 0.094 120.299 120.400 -0.326 0.000 2.317 95 D HA 0.012 4.654 4.640 0.004 0.000 0.211 95 D C 1.246 177.379 176.300 -0.279 0.000 0.966 95 D CA 0.173 54.021 54.000 -0.254 0.000 0.876 95 D CB 0.088 40.784 40.800 -0.173 0.000 0.927 95 D HN 0.445 nan 8.370 nan 0.000 0.519 96 E N 0.408 120.364 120.200 -0.408 0.000 2.435 96 E HA -0.022 4.330 4.350 0.004 0.000 0.256 96 E C 0.027 176.398 176.600 -0.382 0.000 1.245 96 E CA -0.045 56.094 56.400 -0.436 0.000 0.989 96 E CB 0.164 29.368 29.700 -0.826 0.000 0.983 96 E HN -0.079 nan 8.360 nan 0.000 0.480 97 N N 0.332 118.901 118.700 -0.219 0.000 2.920 97 N HA 0.197 4.939 4.740 0.004 0.000 0.310 97 N C -1.081 174.421 175.510 -0.012 0.000 1.384 97 N CA -0.109 52.869 53.050 -0.120 0.000 1.083 97 N CB -0.623 37.843 38.487 -0.036 0.000 1.389 97 N HN 0.322 nan 8.380 nan 0.000 0.521 98 F N -1.374 118.516 119.950 -0.099 0.000 2.599 98 F HA 0.610 5.140 4.527 0.004 0.000 0.311 98 F C -1.105 174.608 175.800 -0.145 0.000 1.076 98 F CA -1.656 56.286 58.000 -0.096 0.000 0.937 98 F CB 0.790 39.752 39.000 -0.064 0.000 1.282 98 F HN -0.211 nan 8.300 nan 0.000 0.460 99 L N 2.516 123.829 121.223 0.151 0.000 2.282 99 L HA 0.480 4.822 4.340 0.004 0.000 0.288 99 L C -0.397 176.589 176.870 0.193 0.000 1.033 99 L CA -0.116 54.736 54.840 0.021 0.000 0.807 99 L CB 1.289 43.302 42.059 -0.076 0.000 1.209 99 L HN 0.753 nan 8.230 nan 0.000 0.423 100 E N 5.691 125.974 120.200 0.138 0.000 2.229 100 E HA 0.373 4.726 4.350 0.004 0.000 0.283 100 E C -1.034 175.588 176.600 0.036 0.000 1.030 100 E CA -0.135 56.346 56.400 0.134 0.000 0.836 100 E CB 1.304 31.058 29.700 0.090 0.000 1.068 100 E HN 0.522 nan 8.360 nan 0.000 0.401 101 I N 2.699 123.285 120.570 0.028 0.000 2.439 101 I HA 0.192 4.365 4.170 0.004 0.000 0.283 101 I C -0.453 175.531 176.117 -0.222 0.000 1.023 101 I CA -0.339 60.908 61.300 -0.088 0.000 1.100 101 I CB 1.998 39.974 38.000 -0.039 0.000 1.238 101 I HN 0.273 nan 8.210 nan 0.000 0.445 102 T N 5.852 120.218 114.554 -0.315 0.000 2.807 102 T HA 0.593 4.946 4.350 0.004 0.000 0.279 102 T C -0.668 173.794 174.700 -0.397 0.000 0.993 102 T CA -0.386 61.558 62.100 -0.260 0.000 0.970 102 T CB 0.890 69.705 68.868 -0.089 0.000 0.950 102 T HN 0.068 nan 8.240 nan 0.000 0.441 103 F N 1.756 121.788 119.950 0.136 0.000 2.427 103 F HA 0.458 4.988 4.527 0.004 0.000 0.346 103 F C 0.830 176.680 175.800 0.083 0.000 1.120 103 F CA -0.992 57.076 58.000 0.114 0.000 1.033 103 F CB 1.216 40.296 39.000 0.134 0.000 1.126 103 F HN 0.426 nan 8.300 nan 0.000 0.462 104 E N 1.727 122.064 120.200 0.229 0.000 2.155 104 E HA 0.591 4.944 4.350 0.004 0.000 0.264 104 E C 0.072 176.752 176.600 0.133 0.000 0.886 104 E CA -0.427 56.060 56.400 0.145 0.000 0.752 104 E CB 1.833 31.591 29.700 0.096 0.000 1.133 104 E HN 0.890 nan 8.360 nan 0.000 0.414 105 G N 0.647 109.512 108.800 0.108 0.000 3.324 105 G HA2 -0.013 3.950 3.960 0.004 0.000 0.188 105 G HA3 -0.013 3.950 3.960 0.004 0.000 0.188 105 G C 0.851 175.786 174.900 0.058 0.000 1.384 105 G CA 0.193 45.340 45.100 0.078 0.000 0.841 105 G HN 0.476 nan 8.290 nan 0.000 0.758 106 T N -1.140 113.442 114.554 0.047 0.000 3.118 106 T HA 0.538 4.890 4.350 0.004 0.000 0.260 106 T C 0.713 175.434 174.700 0.035 0.000 1.139 106 T CA 1.273 63.394 62.100 0.036 0.000 1.085 106 T CB -0.049 68.835 68.868 0.027 0.000 0.934 106 T HN 1.185 nan 8.240 nan 0.000 0.518 107 A N 0.388 123.236 122.820 0.047 0.000 2.569 107 A HA 0.716 5.039 4.320 0.004 0.000 0.290 107 A C -1.051 176.570 177.584 0.062 0.000 1.136 107 A CA -1.166 50.897 52.037 0.043 0.000 0.710 107 A CB 1.488 20.509 19.000 0.036 0.000 1.303 107 A HN 0.262 nan 8.150 nan 0.000 0.413 108 K N 1.186 121.615 120.400 0.048 0.000 2.293 108 K HA 0.521 4.844 4.320 0.004 0.000 0.267 108 K C -1.005 175.622 176.600 0.045 0.000 1.010 108 K CA -0.342 55.978 56.287 0.054 0.000 0.875 108 K CB 0.636 33.154 32.500 0.030 0.000 1.106 108 K HN 0.667 nan 8.250 nan 0.000 0.450 109 R N 2.766 123.320 120.500 0.091 0.000 2.409 109 R HA 0.275 4.617 4.340 0.004 0.000 0.313 109 R C -1.041 175.283 176.300 0.041 0.000 0.953 109 R CA -0.695 55.445 56.100 0.067 0.000 0.849 109 R CB 2.101 32.515 30.300 0.190 0.000 1.171 109 R HN 0.447 nan 8.270 nan 0.000 0.458 110 T N 4.014 118.510 114.554 -0.096 0.000 2.791 110 T HA 0.431 4.784 4.350 0.004 0.000 0.288 110 T C -0.678 173.924 174.700 -0.163 0.000 0.999 110 T CA -0.396 61.658 62.100 -0.077 0.000 0.952 110 T CB 0.434 69.265 68.868 -0.061 0.000 0.938 110 T HN 0.199 nan 8.240 nan 0.000 0.444 111 F N 2.025 121.946 119.950 -0.049 0.000 2.399 111 F HA 0.572 5.102 4.527 0.005 0.000 0.328 111 F C 1.154 176.905 175.800 -0.082 0.000 1.084 111 F CA -1.069 56.909 58.000 -0.037 0.000 1.053 111 F CB 1.213 40.231 39.000 0.030 0.000 1.209 111 F HN 0.156 nan 8.300 nan 0.000 0.502 112 R N 2.515 123.043 120.500 0.047 0.000 2.388 112 R HA 0.457 4.799 4.340 0.004 0.000 0.314 112 R C -1.603 174.672 176.300 -0.042 0.000 0.959 112 R CA -0.927 55.079 56.100 -0.157 0.000 0.851 112 R CB 1.687 31.565 30.300 -0.703 0.000 1.168 112 R HN 0.465 nan 8.270 nan 0.000 0.472 113 L N 5.365 126.631 121.223 0.071 0.000 2.265 113 L HA 0.460 4.802 4.340 0.004 0.000 0.289 113 L C -2.473 174.457 176.870 0.100 0.000 1.033 113 L CA -2.035 52.851 54.840 0.076 0.000 0.814 113 L CB 1.045 43.138 42.059 0.058 0.000 1.203 113 L HN 0.354 nan 8.230 nan 0.000 0.423 114 P HA 0.110 nan 4.420 nan 0.000 0.266 114 P C -0.916 176.421 177.300 0.063 0.000 1.195 114 P CA 0.221 63.380 63.100 0.098 0.000 0.768 114 P CB 0.480 32.218 31.700 0.064 0.000 0.838 115 L N 3.224 124.480 121.223 0.056 0.000 2.358 115 L HA 0.621 4.963 4.340 0.004 0.000 0.268 115 L C 0.695 177.586 176.870 0.034 0.000 1.032 115 L CA -0.943 53.913 54.840 0.026 0.000 0.805 115 L CB 0.690 42.752 42.059 0.005 0.000 1.253 115 L HN 0.320 nan 8.230 nan 0.000 0.452 116 I N -3.161 117.432 120.570 0.038 0.000 3.002 116 I HA 0.529 4.701 4.170 0.004 0.000 0.310 116 I C -0.954 175.189 176.117 0.043 0.000 1.087 116 I CA -0.959 60.366 61.300 0.041 0.000 1.017 116 I CB 1.889 39.918 38.000 0.048 0.000 1.226 116 I HN 0.316 nan 8.210 nan 0.000 0.443 117 D N 2.394 122.817 120.400 0.037 0.000 2.348 117 D HA 0.437 5.079 4.640 0.004 0.000 0.253 117 D C -0.976 175.349 176.300 0.041 0.000 1.161 117 D CA 0.216 54.237 54.000 0.035 0.000 0.876 117 D CB 1.289 42.106 40.800 0.027 0.000 1.160 117 D HN 0.413 nan 8.370 nan 0.000 0.459 118 V N 4.901 124.842 119.914 0.044 0.000 2.525 118 V HA 0.148 4.271 4.120 0.004 0.000 0.299 118 V C -0.045 176.069 176.094 0.032 0.000 1.034 118 V CA -1.040 61.285 62.300 0.042 0.000 0.863 118 V CB 1.734 33.590 31.823 0.055 0.000 0.999 118 V HN 0.558 nan 8.190 nan 0.000 0.423 119 E N 4.249 124.464 120.200 0.025 0.000 2.480 119 E HA 0.065 4.417 4.350 0.004 0.000 0.258 119 E C -0.294 176.314 176.600 0.013 0.000 0.984 119 E CA 0.048 56.459 56.400 0.018 0.000 0.930 119 E CB 0.978 30.687 29.700 0.016 0.000 0.936 119 E HN 0.652 nan 8.360 nan 0.000 0.466 120 E N 2.555 122.761 120.200 0.010 0.000 2.373 120 E HA 0.178 4.530 4.350 0.004 0.000 0.263 120 E C 0.139 176.738 176.600 -0.003 0.000 1.073 120 E CA -0.652 55.748 56.400 0.001 0.000 0.894 120 E CB 0.994 30.695 29.700 0.002 0.000 1.008 120 E HN 0.437 nan 8.360 nan 0.000 0.420 121 L N 2.782 123.998 121.223 -0.011 0.000 2.534 121 L HA -0.071 4.271 4.340 0.004 0.000 0.271 121 L C 0.487 177.353 176.870 -0.008 0.000 1.178 121 L CA 0.376 55.210 54.840 -0.011 0.000 0.907 121 L CB -0.242 41.805 42.059 -0.019 0.000 1.164 121 L HN 0.474 nan 8.230 nan 0.000 0.482 122 E N 4.646 124.843 120.200 -0.004 0.000 1.775 122 E HA 0.202 4.554 4.350 0.004 0.000 0.266 122 E C -0.715 175.882 176.600 -0.005 0.000 1.191 122 E CA -0.082 56.316 56.400 -0.003 0.000 1.048 122 E CB -0.005 29.695 29.700 -0.001 0.000 1.081 122 E HN 0.445 nan 8.360 nan 0.000 0.434 123 L N 3.013 124.231 121.223 -0.008 0.000 2.385 123 L HA 0.087 4.429 4.340 0.004 0.000 0.281 123 L C 0.535 177.400 176.870 -0.009 0.000 1.106 123 L CA 0.337 55.171 54.840 -0.010 0.000 0.856 123 L CB 0.444 42.495 42.059 -0.013 0.000 1.186 123 L HN 0.586 nan 8.230 nan 0.000 0.453 124 E N 5.514 125.709 120.200 -0.009 0.000 2.916 124 E HA 0.230 4.583 4.350 0.004 0.000 0.217 124 E C -0.936 175.657 176.600 -0.011 0.000 1.100 124 E CA -0.422 55.972 56.400 -0.010 0.000 0.891 124 E CB 0.704 30.399 29.700 -0.008 0.000 1.311 124 E HN 0.534 nan 8.360 nan 0.000 0.421 125 L N 5.131 126.346 121.223 -0.013 0.000 2.315 125 L HA 0.269 4.612 4.340 0.004 0.000 0.283 125 L C -1.418 175.437 176.870 -0.026 0.000 1.089 125 L CA -1.406 53.425 54.840 -0.016 0.000 0.833 125 L CB 0.272 42.322 42.059 -0.014 0.000 1.170 125 L HN 0.314 nan 8.230 nan 0.000 0.442 126 P HA 0.051 nan 4.420 nan 0.000 0.271 126 P C -0.520 176.739 177.300 -0.068 0.000 1.244 126 P CA -0.414 62.660 63.100 -0.043 0.000 0.793 126 P CB 0.614 32.290 31.700 -0.040 0.000 0.984 127 E N -0.093 120.060 120.200 -0.078 0.000 2.398 127 E HA 0.190 4.543 4.350 0.004 0.000 0.263 127 E C -0.422 176.069 176.600 -0.183 0.000 1.046 127 E CA -0.127 56.206 56.400 -0.112 0.000 0.908 127 E CB 0.198 29.843 29.700 -0.092 0.000 0.963 127 E HN 0.321 nan 8.360 nan 0.000 0.431 128 L N 4.414 125.457 121.223 -0.301 0.000 2.445 128 L HA 0.282 4.624 4.340 0.004 0.000 0.252 128 L C -2.146 174.290 176.870 -0.722 0.000 1.105 128 L CA -1.702 52.779 54.840 -0.598 0.000 0.943 128 L CB 0.925 42.468 42.059 -0.860 0.000 1.277 128 L HN 0.296 nan 8.230 nan 0.000 0.465 129 P HA 0.180 nan 4.420 nan 0.000 0.241 129 P C -0.190 177.014 177.300 -0.159 0.000 1.780 129 P CA -0.224 62.730 63.100 -0.242 0.000 1.111 129 P CB -0.197 31.430 31.700 -0.122 0.000 1.852 130 F N 1.081 121.032 119.950 0.001 0.000 2.545 130 F HA 0.058 4.587 4.527 0.003 0.000 0.348 130 F C 2.091 177.860 175.800 -0.052 0.000 1.163 130 F CA 0.339 58.331 58.000 -0.014 0.000 1.331 130 F CB 0.453 39.458 39.000 0.009 0.000 1.138 130 F HN 0.203 nan 8.300 nan 0.000 0.602 131 T N -1.284 113.328 114.554 0.096 0.000 3.040 131 T HA 0.603 4.955 4.350 0.004 0.000 0.266 131 T C -0.066 174.583 174.700 -0.084 0.000 1.005 131 T CA 0.019 62.113 62.100 -0.010 0.000 0.906 131 T CB 0.205 69.047 68.868 -0.043 0.000 1.082 131 T HN 0.678 nan 8.240 nan 0.000 0.531 132 A N 1.126 123.852 122.820 -0.157 0.000 2.427 132 A HA 0.736 5.059 4.320 0.004 0.000 0.298 132 A C -0.885 176.631 177.584 -0.114 0.000 1.036 132 A CA -0.937 50.979 52.037 -0.201 0.000 0.701 132 A CB 1.787 20.495 19.000 -0.487 0.000 1.250 132 A HN 0.295 nan 8.150 nan 0.000 0.412 133 K N 1.927 122.292 120.400 -0.058 0.000 2.270 133 K HA 0.730 5.053 4.320 0.004 0.000 0.255 133 K C -1.699 174.856 176.600 -0.075 0.000 0.936 133 K CA -0.445 55.810 56.287 -0.054 0.000 0.809 133 K CB 1.854 34.331 32.500 -0.040 0.000 1.131 133 K HN 0.478 nan 8.250 nan 0.000 0.427 134 V N 3.863 123.696 119.914 -0.135 0.000 2.577 134 V HA 0.364 4.486 4.120 0.004 0.000 0.303 134 V C -0.837 175.130 176.094 -0.212 0.000 1.042 134 V CA -0.999 61.151 62.300 -0.251 0.000 0.872 134 V CB 1.798 33.240 31.823 -0.634 0.000 0.998 134 V HN 0.538 nan 8.190 nan 0.000 0.423 135 V N 6.310 126.132 119.914 -0.153 0.000 2.357 135 V HA 0.630 4.752 4.120 0.004 0.000 0.284 135 V C -0.369 175.656 176.094 -0.114 0.000 1.018 135 V CA -0.424 61.809 62.300 -0.112 0.000 0.841 135 V CB 1.249 33.033 31.823 -0.065 0.000 0.991 135 V HN 0.775 nan 8.190 nan 0.000 0.437 136 L N 3.521 124.674 121.223 -0.115 0.000 2.309 136 L HA 0.731 5.074 4.340 0.004 0.000 0.261 136 L C -0.565 176.269 176.870 -0.060 0.000 1.021 136 L CA -0.922 53.865 54.840 -0.089 0.000 0.823 136 L CB 1.374 43.368 42.059 -0.108 0.000 1.366 136 L HN 0.342 nan 8.230 nan 0.000 0.423 137 L N 1.270 122.467 121.223 -0.044 0.000 2.453 137 L HA 0.236 4.579 4.340 0.004 0.000 0.272 137 L C 1.691 178.530 176.870 -0.052 0.000 1.182 137 L CA 0.509 55.324 54.840 -0.041 0.000 0.858 137 L CB 1.402 43.443 42.059 -0.030 0.000 1.120 137 L HN 1.061 nan 8.230 nan 0.000 0.474 138 G N 1.861 110.622 108.800 -0.066 0.000 2.469 138 G HA2 -0.304 3.658 3.960 0.004 0.000 0.220 138 G HA3 -0.304 3.658 3.960 0.004 0.000 0.220 138 G C 1.314 176.168 174.900 -0.077 0.000 1.136 138 G CA 0.950 45.993 45.100 -0.095 0.000 0.759 138 G HN 0.887 nan 8.290 nan 0.000 0.562 139 E N 0.035 120.201 120.200 -0.056 0.000 2.106 139 E HA -0.094 4.259 4.350 0.004 0.000 0.192 139 E C 2.475 179.053 176.600 -0.036 0.000 0.984 139 E CA 1.118 57.491 56.400 -0.044 0.000 0.806 139 E CB -0.171 29.509 29.700 -0.034 0.000 0.750 139 E HN 0.258 nan 8.360 nan 0.000 0.458 140 V N 1.126 121.022 119.914 -0.030 0.000 2.343 140 V HA -0.224 3.899 4.120 0.004 0.000 0.247 140 V C 2.408 178.492 176.094 -0.017 0.000 1.051 140 V CA 1.486 63.775 62.300 -0.018 0.000 1.036 140 V CB -0.414 31.405 31.823 -0.008 0.000 0.654 140 V HN 0.335 nan 8.190 nan 0.000 0.451 141 L N -0.039 121.169 121.223 -0.026 0.000 2.072 141 L HA -0.091 4.252 4.340 0.004 0.000 0.205 141 L C 2.356 179.213 176.870 -0.021 0.000 1.079 141 L CA 1.901 56.729 54.840 -0.019 0.000 0.752 141 L CB -0.650 41.388 42.059 -0.034 0.000 0.906 141 L HN 0.212 nan 8.230 nan 0.000 0.436 142 K N -0.521 119.854 120.400 -0.042 0.000 2.026 142 K HA -0.170 4.153 4.320 0.004 0.000 0.208 142 K C 1.994 178.578 176.600 -0.026 0.000 1.048 142 K CA 1.741 58.003 56.287 -0.042 0.000 0.929 142 K CB -0.213 32.253 32.500 -0.057 0.000 0.713 142 K HN 0.385 nan 8.250 nan 0.000 0.439 143 E N 0.115 120.300 120.200 -0.024 0.000 2.038 143 E HA -0.175 4.177 4.350 0.004 0.000 0.195 143 E C 2.252 178.844 176.600 -0.012 0.000 1.000 143 E CA 1.251 57.640 56.400 -0.018 0.000 0.803 143 E CB -0.269 29.420 29.700 -0.018 0.000 0.750 143 E HN 0.475 nan 8.360 nan 0.000 0.448 144 G N 1.487 110.280 108.800 -0.011 0.000 2.446 144 G HA2 -0.247 3.715 3.960 0.004 0.000 0.217 144 G HA3 -0.247 3.715 3.960 0.004 0.000 0.217 144 G C 1.507 176.414 174.900 0.013 0.000 1.168 144 G CA 0.688 45.784 45.100 -0.007 0.000 0.771 144 G HN 0.080 nan 8.290 nan 0.000 0.551 145 I N 1.107 121.692 120.570 0.025 0.000 2.163 145 I HA -0.118 4.055 4.170 0.004 0.000 0.243 145 I C 2.514 178.639 176.117 0.014 0.000 1.085 145 I CA 1.388 62.711 61.300 0.038 0.000 1.347 145 I CB -0.998 37.022 38.000 0.033 0.000 1.044 145 I HN 0.217 nan 8.210 nan 0.000 0.408 146 K N 0.826 121.226 120.400 -0.000 0.000 2.057 146 K HA -0.196 4.127 4.320 0.004 0.000 0.207 146 K C 1.692 178.289 176.600 -0.005 0.000 1.049 146 K CA 1.603 57.886 56.287 -0.007 0.000 0.931 146 K CB 0.036 32.528 32.500 -0.013 0.000 0.714 146 K HN 0.200 nan 8.250 nan 0.000 0.440 147 D N 0.340 120.737 120.400 -0.005 0.000 2.123 147 D HA -0.179 4.464 4.640 0.004 0.000 0.196 147 D C 1.742 178.041 176.300 -0.001 0.000 0.992 147 D CA 1.540 55.537 54.000 -0.006 0.000 0.833 147 D CB -0.284 40.511 40.800 -0.009 0.000 0.954 147 D HN 0.370 nan 8.370 nan 0.000 0.455 148 A N 0.810 123.634 122.820 0.008 0.000 1.929 148 A HA -0.126 4.196 4.320 0.004 0.000 0.216 148 A C 2.284 179.873 177.584 0.009 0.000 1.176 148 A CA 1.978 54.023 52.037 0.014 0.000 0.628 148 A CB -0.586 18.437 19.000 0.038 0.000 0.816 148 A HN 0.309 nan 8.150 nan 0.000 0.444 149 S N -0.386 115.317 115.700 0.005 0.000 2.419 149 S HA -0.123 4.350 4.470 0.004 0.000 0.233 149 S C 1.781 176.376 174.600 -0.007 0.000 1.016 149 S CA 1.324 59.522 58.200 -0.003 0.000 0.974 149 S CB -0.534 62.660 63.200 -0.010 0.000 0.786 149 S HN 0.322 nan 8.310 nan 0.000 0.492 150 L N 1.157 122.376 121.223 -0.006 0.000 2.079 150 L HA 0.062 4.405 4.340 0.004 0.000 0.210 150 L C 2.368 179.234 176.870 -0.007 0.000 1.081 150 L CA 1.412 56.248 54.840 -0.008 0.000 0.752 150 L CB -0.359 41.695 42.059 -0.008 0.000 0.896 150 L HN 0.297 nan 8.230 nan 0.000 0.433 151 V N -2.872 117.040 119.914 -0.004 0.000 2.922 151 V HA 0.185 4.308 4.120 0.004 0.000 0.242 151 V C 0.961 177.054 176.094 -0.003 0.000 1.094 151 V CA 0.815 63.113 62.300 -0.004 0.000 1.106 151 V CB 0.520 32.341 31.823 -0.003 0.000 0.799 151 V HN 0.421 nan 8.190 nan 0.000 0.474 152 S N -1.665 114.034 115.700 -0.001 0.000 2.656 152 S HA 0.326 4.799 4.470 0.004 0.000 0.273 152 S C -0.618 173.982 174.600 -0.000 0.000 1.168 152 S CA -0.479 57.720 58.200 -0.000 0.000 0.817 152 S CB 1.863 65.065 63.200 0.003 0.000 1.146 152 S HN 0.241 nan 8.310 nan 0.000 0.475 153 D N 0.932 121.331 120.400 -0.000 0.000 2.360 153 D HA 0.358 5.001 4.640 0.004 0.000 0.210 153 D C 0.277 176.585 176.300 0.013 0.000 1.047 153 D CA 0.484 54.484 54.000 0.000 0.000 0.854 153 D CB 0.802 41.600 40.800 -0.003 0.000 0.936 153 D HN 0.551 nan 8.370 nan 0.000 0.514 154 A N 0.720 123.547 122.820 0.012 0.000 2.374 154 A HA 0.696 5.018 4.320 0.004 0.000 0.317 154 A C -0.854 176.742 177.584 0.020 0.000 1.094 154 A CA -0.581 51.463 52.037 0.013 0.000 0.765 154 A CB 1.812 20.808 19.000 -0.008 0.000 1.268 154 A HN 0.128 nan 8.150 nan 0.000 0.438 155 I N 0.964 121.552 120.570 0.030 0.000 2.545 155 I HA 0.487 4.660 4.170 0.004 0.000 0.292 155 I C -0.585 175.564 176.117 0.054 0.000 1.040 155 I CA -0.696 60.648 61.300 0.072 0.000 1.068 155 I CB 1.774 39.862 38.000 0.148 0.000 1.251 155 I HN 0.731 nan 8.210 nan 0.000 0.424 156 K N 6.386 126.840 120.400 0.089 0.000 2.185 156 K HA 0.476 4.798 4.320 0.004 0.000 0.269 156 K C -1.635 175.139 176.600 0.290 0.000 0.987 156 K CA -0.426 55.915 56.287 0.089 0.000 0.865 156 K CB 0.921 33.445 32.500 0.040 0.000 1.090 156 K HN 0.311 nan 8.250 nan 0.000 0.450 157 F N 4.573 124.499 119.950 -0.041 0.000 2.436 157 F HA 0.479 5.008 4.527 0.002 0.000 0.340 157 F C -0.154 175.715 175.800 0.114 0.000 1.113 157 F CA -1.230 56.699 58.000 -0.117 0.000 1.022 157 F CB 1.040 39.846 39.000 -0.322 0.000 1.128 157 F HN 0.289 nan 8.300 nan 0.000 0.466 158 I N 2.794 123.486 120.570 0.203 0.000 2.447 158 I HA 0.622 4.795 4.170 0.004 0.000 0.287 158 I C -0.566 175.758 176.117 0.345 0.000 1.023 158 I CA -0.494 60.967 61.300 0.269 0.000 1.083 158 I CB 1.893 39.944 38.000 0.086 0.000 1.245 158 I HN 0.618 nan 8.210 nan 0.000 0.434 159 A N 6.421 129.520 122.820 0.465 0.000 2.330 159 A HA 0.877 5.199 4.320 0.004 0.000 0.313 159 A C -0.563 177.130 177.584 0.182 0.000 1.124 159 A CA -0.624 51.654 52.037 0.401 0.000 0.774 159 A CB 0.945 20.200 19.000 0.425 0.000 1.198 159 A HN 0.676 nan 8.150 nan 0.000 0.465 160 K N 0.692 121.179 120.400 0.144 0.000 2.346 160 K HA 0.370 4.692 4.320 0.004 0.000 0.238 160 K C 0.569 177.212 176.600 0.070 0.000 1.039 160 K CA -0.851 55.485 56.287 0.082 0.000 0.861 160 K CB 1.719 34.258 32.500 0.065 0.000 1.278 160 K HN 0.761 nan 8.250 nan 0.000 0.460 161 E N 0.696 120.923 120.200 0.045 0.000 2.114 161 E HA -0.239 4.113 4.350 0.004 0.000 0.199 161 E C 0.397 177.020 176.600 0.040 0.000 1.008 161 E CA 1.557 57.978 56.400 0.035 0.000 0.810 161 E CB 0.141 29.856 29.700 0.024 0.000 0.739 161 E HN 0.349 nan 8.360 nan 0.000 0.456 162 N N 0.192 118.918 118.700 0.043 0.000 2.177 162 N HA 0.049 4.792 4.740 0.004 0.000 0.218 162 N C -0.873 174.670 175.510 0.055 0.000 1.182 162 N CA 0.217 53.291 53.050 0.041 0.000 0.882 162 N CB 0.966 39.470 38.487 0.028 0.000 1.052 162 N HN 0.298 nan 8.380 nan 0.000 0.519 163 E N -0.449 119.798 120.200 0.079 0.000 2.352 163 E HA 0.324 4.676 4.350 0.004 0.000 0.280 163 E C -1.645 175.060 176.600 0.176 0.000 0.930 163 E CA -0.888 55.570 56.400 0.097 0.000 0.765 163 E CB 1.539 31.271 29.700 0.053 0.000 1.219 163 E HN -0.143 nan 8.360 nan 0.000 0.434 164 F N 1.879 121.833 119.950 0.007 0.000 2.444 164 F HA 0.555 5.085 4.527 0.005 0.000 0.342 164 F C -1.155 174.625 175.800 -0.033 0.000 1.121 164 F CA -0.295 57.706 58.000 0.001 0.000 0.997 164 F CB 2.121 41.102 39.000 -0.031 0.000 1.130 164 F HN 0.493 nan 8.300 nan 0.000 0.454 165 T N 7.632 121.781 114.554 -0.675 0.000 2.841 165 T HA 0.502 4.855 4.350 0.004 0.000 0.285 165 T C -0.354 173.861 174.700 -0.809 0.000 0.991 165 T CA -0.593 61.159 62.100 -0.581 0.000 0.966 165 T CB 1.268 69.996 68.868 -0.234 0.000 0.962 165 T HN 0.504 nan 8.240 nan 0.000 0.438 166 M N 3.118 122.324 119.600 -0.656 0.000 2.268 166 M HA 0.529 5.012 4.480 0.004 0.000 0.344 166 M C -0.213 175.999 176.300 -0.147 0.000 1.106 166 M CA -0.690 54.384 55.300 -0.378 0.000 1.010 166 M CB 1.763 34.156 32.600 -0.345 0.000 1.649 166 M HN 0.357 nan 8.290 nan 0.000 0.443 167 K N 1.952 122.325 120.400 -0.045 0.000 2.422 167 K HA 0.875 5.198 4.320 0.004 0.000 0.251 167 K C -1.958 174.648 176.600 0.010 0.000 0.933 167 K CA -0.524 55.748 56.287 -0.025 0.000 0.798 167 K CB 2.320 34.805 32.500 -0.026 0.000 1.238 167 K HN 0.835 nan 8.250 nan 0.000 0.428 168 A N 2.728 125.550 122.820 0.004 0.000 2.515 168 A HA 0.545 4.868 4.320 0.004 0.000 0.298 168 A C -1.705 175.880 177.584 0.001 0.000 1.059 168 A CA -0.617 51.426 52.037 0.009 0.000 0.698 168 A CB 1.794 20.804 19.000 0.017 0.000 1.289 168 A HN 0.774 nan 8.150 nan 0.000 0.404 169 E N 1.142 121.342 120.200 0.000 0.000 2.274 169 E HA 0.549 4.901 4.350 0.004 0.000 0.269 169 E C 0.137 176.735 176.600 -0.003 0.000 0.891 169 E CA -0.334 56.064 56.400 -0.003 0.000 0.784 169 E CB 1.662 31.359 29.700 -0.004 0.000 1.225 169 E HN 0.991 nan 8.360 nan 0.000 0.412 170 G N 2.008 110.806 108.800 -0.004 0.000 2.702 170 G HA2 0.069 4.032 3.960 0.004 0.000 0.254 170 G HA3 0.069 4.032 3.960 0.004 0.000 0.254 170 G C 0.563 175.460 174.900 -0.004 0.000 1.380 170 G CA -0.001 45.097 45.100 -0.004 0.000 1.042 170 G HN 0.724 nan 8.290 nan 0.000 0.557 171 E N -1.695 118.503 120.200 -0.004 0.000 2.152 171 E HA -0.104 4.249 4.350 0.004 0.000 0.192 171 E C 1.727 178.325 176.600 -0.004 0.000 0.983 171 E CA 1.999 58.397 56.400 -0.004 0.000 0.818 171 E CB -0.107 29.590 29.700 -0.004 0.000 0.758 171 E HN 0.468 nan 8.360 nan 0.000 0.467 172 T N -2.040 112.511 114.554 -0.005 0.000 3.221 172 T HA 0.166 4.519 4.350 0.004 0.000 0.250 172 T C 0.954 175.651 174.700 -0.005 0.000 0.988 172 T CA -0.378 61.719 62.100 -0.005 0.000 1.163 172 T CB -0.270 68.595 68.868 -0.005 0.000 1.098 172 T HN -0.091 nan 8.240 nan 0.000 0.422 173 N N 1.706 120.403 118.700 -0.005 0.000 2.408 173 N HA 0.550 5.293 4.740 0.004 0.000 0.260 173 N C -0.547 174.960 175.510 -0.006 0.000 1.242 173 N CA -0.201 52.846 53.050 -0.006 0.000 0.959 173 N CB 0.971 39.454 38.487 -0.006 0.000 1.201 173 N HN 0.585 nan 8.380 nan 0.000 0.511 174 E N 0.018 120.214 120.200 -0.007 0.000 2.335 174 E HA 0.428 4.781 4.350 0.004 0.000 0.280 174 E C -1.941 174.653 176.600 -0.010 0.000 0.918 174 E CA -0.517 55.878 56.400 -0.008 0.000 0.765 174 E CB 2.182 31.877 29.700 -0.008 0.000 1.218 174 E HN 0.211 nan 8.360 nan 0.000 0.425 175 V N 2.918 122.826 119.914 -0.011 0.000 2.962 175 V HA 0.604 4.727 4.120 0.004 0.000 0.313 175 V C -1.486 174.594 176.094 -0.024 0.000 1.099 175 V CA -0.373 61.918 62.300 -0.016 0.000 0.971 175 V CB 1.999 33.813 31.823 -0.014 0.000 1.028 175 V HN 0.796 nan 8.190 nan 0.000 0.430 176 E N 4.432 124.612 120.200 -0.032 0.000 2.260 176 E HA 0.533 4.886 4.350 0.004 0.000 0.266 176 E C -1.923 174.641 176.600 -0.060 0.000 0.887 176 E CA -0.673 55.697 56.400 -0.050 0.000 0.777 176 E CB 1.788 31.461 29.700 -0.045 0.000 1.205 176 E HN 0.610 nan 8.360 nan 0.000 0.414 177 I N 4.337 124.854 120.570 -0.090 0.000 2.330 177 I HA 0.418 4.591 4.170 0.004 0.000 0.289 177 I C 0.022 176.063 176.117 -0.126 0.000 1.001 177 I CA -0.322 60.923 61.300 -0.091 0.000 1.193 177 I CB 1.373 39.322 38.000 -0.086 0.000 1.345 177 I HN 0.410 nan 8.210 nan 0.000 0.461 178 R N 6.645 127.098 120.500 -0.078 0.000 2.740 178 R HA 0.887 5.229 4.340 0.004 0.000 0.282 178 R C -1.882 174.408 176.300 -0.018 0.000 0.969 178 R CA -0.630 55.429 56.100 -0.069 0.000 0.918 178 R CB 1.440 31.708 30.300 -0.053 0.000 1.175 178 R HN 0.647 nan 8.270 nan 0.000 0.464 179 L N 3.080 124.312 121.223 0.014 0.000 2.516 179 L HA 0.415 4.758 4.340 0.004 0.000 0.267 179 L C -0.621 176.290 176.870 0.068 0.000 0.957 179 L CA -0.608 54.267 54.840 0.058 0.000 0.860 179 L CB 2.501 44.636 42.059 0.127 0.000 1.265 179 L HN 0.945 nan 8.230 nan 0.000 0.403 180 T N -1.018 113.563 114.554 0.044 0.000 2.927 180 T HA 0.509 4.861 4.350 0.004 0.000 0.286 180 T C 0.937 175.656 174.700 0.032 0.000 1.040 180 T CA -0.820 61.304 62.100 0.041 0.000 1.010 180 T CB 1.369 70.252 68.868 0.026 0.000 1.177 180 T HN 0.420 nan 8.240 nan 0.000 0.546 181 L N 0.257 121.495 121.223 0.026 0.000 2.362 181 L HA 0.016 4.359 4.340 0.004 0.000 0.219 181 L C 2.673 179.550 176.870 0.011 0.000 1.134 181 L CA 1.123 55.972 54.840 0.017 0.000 0.807 181 L CB -0.507 41.560 42.059 0.013 0.000 0.927 181 L HN 0.806 nan 8.230 nan 0.000 0.447 182 E N -0.314 119.893 120.200 0.011 0.000 2.265 182 E HA -0.116 4.237 4.350 0.004 0.000 0.196 182 E C 0.079 176.682 176.600 0.006 0.000 0.996 182 E CA 0.398 56.803 56.400 0.007 0.000 0.832 182 E CB 0.040 29.744 29.700 0.007 0.000 0.756 182 E HN 0.490 nan 8.360 nan 0.000 0.491 183 D N 0.572 120.977 120.400 0.009 0.000 2.304 183 D HA -0.024 4.619 4.640 0.004 0.000 0.247 183 D C 0.716 177.018 176.300 0.003 0.000 1.089 183 D CA 0.036 54.040 54.000 0.006 0.000 0.910 183 D CB 1.405 42.211 40.800 0.010 0.000 1.199 183 D HN 0.051 nan 8.370 nan 0.000 0.426 184 E N 1.819 122.019 120.200 -0.000 0.000 2.118 184 E HA -0.160 4.193 4.350 0.004 0.000 0.195 184 E C 1.877 178.474 176.600 -0.006 0.000 0.992 184 E CA 0.995 57.393 56.400 -0.004 0.000 0.804 184 E CB -0.132 29.565 29.700 -0.005 0.000 0.741 184 E HN 0.674 nan 8.360 nan 0.000 0.458 185 G N 0.980 109.778 108.800 -0.003 0.000 2.462 185 G HA2 -0.201 3.762 3.960 0.004 0.000 0.220 185 G HA3 -0.201 3.762 3.960 0.004 0.000 0.220 185 G C 0.652 175.547 174.900 -0.009 0.000 1.121 185 G CA 0.293 45.390 45.100 -0.005 0.000 0.758 185 G HN 0.198 nan 8.290 nan 0.000 0.559 186 L N 1.060 122.281 121.223 -0.003 0.000 2.262 186 L HA 0.508 4.850 4.340 0.004 0.000 0.288 186 L C 0.809 177.669 176.870 -0.017 0.000 1.035 186 L CA -0.368 54.466 54.840 -0.009 0.000 0.820 186 L CB 1.264 43.333 42.059 0.015 0.000 1.204 186 L HN 0.029 nan 8.230 nan 0.000 0.424 187 L N 2.498 123.703 121.223 -0.030 0.000 2.408 187 L HA 0.394 4.737 4.340 0.004 0.000 0.215 187 L C -0.161 176.694 176.870 -0.025 0.000 1.081 187 L CA 0.129 54.955 54.840 -0.025 0.000 0.840 187 L CB 0.058 42.101 42.059 -0.026 0.000 1.002 187 L HN 0.587 nan 8.230 nan 0.000 0.468 188 D N -0.348 120.030 120.400 -0.036 0.000 2.836 188 D HA 0.502 5.145 4.640 0.004 0.000 0.215 188 D C -1.779 174.495 176.300 -0.043 0.000 1.255 188 D CA -0.326 53.654 54.000 -0.033 0.000 0.822 188 D CB 2.251 43.032 40.800 -0.032 0.000 1.656 188 D HN -0.192 nan 8.370 nan 0.000 0.511 189 L N 2.546 123.754 121.223 -0.025 0.000 2.470 189 L HA 0.616 4.958 4.340 0.004 0.000 0.268 189 L C -1.588 175.276 176.870 -0.010 0.000 0.964 189 L CA -0.229 54.599 54.840 -0.021 0.000 0.839 189 L CB 1.871 43.935 42.059 0.008 0.000 1.276 189 L HN 0.310 nan 8.230 nan 0.000 0.403 190 E N 5.311 125.503 120.200 -0.014 0.000 2.283 190 E HA 0.501 4.853 4.350 0.004 0.000 0.258 190 E C -1.486 175.107 176.600 -0.012 0.000 0.893 190 E CA -0.417 55.978 56.400 -0.008 0.000 0.798 190 E CB 2.541 32.236 29.700 -0.009 0.000 1.242 190 E HN 0.325 nan 8.360 nan 0.000 0.414 191 V N 2.789 122.700 119.914 -0.005 0.000 2.483 191 V HA 0.142 4.265 4.120 0.004 0.000 0.297 191 V C 1.212 177.301 176.094 -0.010 0.000 1.027 191 V CA -0.579 61.713 62.300 -0.014 0.000 0.855 191 V CB 2.113 33.940 31.823 0.006 0.000 0.995 191 V HN 0.635 nan 8.190 nan 0.000 0.424 192 E N 3.542 123.731 120.200 -0.017 0.000 2.216 192 E HA 0.018 4.371 4.350 0.004 0.000 0.192 192 E C 0.429 177.024 176.600 -0.008 0.000 0.988 192 E CA 0.763 57.157 56.400 -0.009 0.000 0.834 192 E CB 0.697 30.393 29.700 -0.007 0.000 0.772 192 E HN 0.831 nan 8.360 nan 0.000 0.479 193 E N -0.031 120.160 120.200 -0.015 0.000 2.388 193 E HA 0.048 4.401 4.350 0.004 0.000 0.282 193 E C -1.502 175.091 176.600 -0.012 0.000 1.026 193 E CA -0.476 55.918 56.400 -0.010 0.000 0.820 193 E CB 1.100 30.792 29.700 -0.013 0.000 1.226 193 E HN 0.034 nan 8.360 nan 0.000 0.432 194 E N 1.875 122.078 120.200 0.005 0.000 2.480 194 E HA 0.064 4.417 4.350 0.004 0.000 0.258 194 E C -1.114 175.495 176.600 0.015 0.000 0.984 194 E CA 0.749 57.161 56.400 0.021 0.000 0.930 194 E CB 0.612 30.331 29.700 0.031 0.000 0.936 194 E HN 0.357 nan 8.360 nan 0.000 0.466 195 T N 5.783 120.349 114.554 0.019 0.000 2.841 195 T HA 0.407 4.760 4.350 0.004 0.000 0.285 195 T C -0.880 173.926 174.700 0.176 0.000 0.991 195 T CA -0.801 61.289 62.100 -0.018 0.000 0.966 195 T CB 1.165 69.841 68.868 -0.320 0.000 0.962 195 T HN 0.355 nan 8.240 nan 0.000 0.438 196 K N 1.737 122.270 120.400 0.222 0.000 2.482 196 K HA 0.779 5.101 4.320 0.004 0.000 0.251 196 K C -0.882 175.897 176.600 0.298 0.000 0.936 196 K CA -0.767 55.711 56.287 0.318 0.000 0.791 196 K CB 2.387 34.984 32.500 0.161 0.000 1.213 196 K HN 0.519 nan 8.250 nan 0.000 0.428 197 S N 0.565 116.452 115.700 0.313 0.000 2.596 197 S HA 0.817 5.289 4.470 0.004 0.000 0.270 197 S C -1.891 172.518 174.600 -0.318 0.000 1.155 197 S CA -0.583 57.620 58.200 0.004 0.000 0.827 197 S CB 1.679 64.973 63.200 0.157 0.000 1.130 197 S HN 0.680 nan 8.310 nan 0.000 0.467 198 A N 1.625 124.068 122.820 -0.627 0.000 2.413 198 A HA 0.924 5.247 4.320 0.004 0.000 0.307 198 A C -2.047 174.939 177.584 -0.997 0.000 1.087 198 A CA -0.459 51.215 52.037 -0.606 0.000 0.750 198 A CB 0.972 19.818 19.000 -0.256 0.000 1.296 198 A HN 0.755 nan 8.150 nan 0.000 0.423 199 Y N -0.537 119.640 120.300 -0.205 0.000 2.562 199 Y HA 0.542 5.095 4.550 0.004 0.000 0.345 199 Y C 0.878 176.733 175.900 -0.075 0.000 1.045 199 Y CA -0.504 57.483 58.100 -0.187 0.000 1.028 199 Y CB 2.105 40.355 38.460 -0.350 0.000 1.297 199 Y HN 0.907 nan 8.280 nan 0.000 0.463 200 G N 1.611 110.520 108.800 0.182 0.000 2.343 200 G HA2 0.267 4.230 3.960 0.004 0.000 0.254 200 G HA3 0.267 4.230 3.960 0.004 0.000 0.254 200 G C 0.555 175.567 174.900 0.186 0.000 1.277 200 G CA -0.166 45.066 45.100 0.220 0.000 0.909 200 G HN 0.815 nan 8.290 nan 0.000 0.502 201 I N 1.840 122.460 120.570 0.083 0.000 2.546 201 I HA -0.152 4.021 4.170 0.004 0.000 0.255 201 I C 2.919 179.034 176.117 -0.004 0.000 1.163 201 I CA 0.921 62.248 61.300 0.045 0.000 1.457 201 I CB -0.015 37.999 38.000 0.024 0.000 1.092 201 I HN 0.714 nan 8.210 nan 0.000 0.434 202 R N 0.360 120.815 120.500 -0.075 0.000 2.148 202 R HA -0.171 4.171 4.340 0.004 0.000 0.227 202 R C 1.935 178.081 176.300 -0.258 0.000 1.103 202 R CA 1.414 57.399 56.100 -0.192 0.000 0.983 202 R CB -0.919 29.217 30.300 -0.273 0.000 0.874 202 R HN 0.279 nan 8.270 nan 0.000 0.451 203 Y N 1.518 121.787 120.300 -0.051 0.000 2.133 203 Y HA -0.052 4.500 4.550 0.004 0.000 0.287 203 Y C 2.372 178.186 175.900 -0.144 0.000 1.134 203 Y CA 1.097 59.143 58.100 -0.089 0.000 1.133 203 Y CB -0.270 38.145 38.460 -0.076 0.000 0.987 203 Y HN -0.102 nan 8.280 nan 0.000 0.502 204 L N -0.829 120.422 121.223 0.046 0.000 2.042 204 L HA -0.287 4.056 4.340 0.004 0.000 0.210 204 L C 2.447 179.281 176.870 -0.059 0.000 1.076 204 L CA 1.419 56.236 54.840 -0.039 0.000 0.749 204 L CB -0.654 41.409 42.059 0.006 0.000 0.893 204 L HN 0.168 nan 8.230 nan 0.000 0.432 205 S N -0.463 115.211 115.700 -0.044 0.000 2.370 205 S HA -0.196 4.277 4.470 0.004 0.000 0.226 205 S C 1.535 176.096 174.600 -0.065 0.000 1.033 205 S CA 1.477 59.647 58.200 -0.050 0.000 1.011 205 S CB -0.259 62.911 63.200 -0.050 0.000 0.852 205 S HN 0.459 nan 8.310 nan 0.000 0.457 206 D N 1.150 121.502 120.400 -0.081 0.000 2.123 206 D HA 0.037 4.680 4.640 0.004 0.000 0.200 206 D C 1.885 178.111 176.300 -0.123 0.000 0.976 206 D CA 0.844 54.798 54.000 -0.077 0.000 0.831 206 D CB -0.304 40.460 40.800 -0.060 0.000 0.974 206 D HN 0.367 nan 8.370 nan 0.000 0.469 207 M N 0.495 119.927 119.600 -0.279 0.000 2.149 207 M HA -0.142 4.340 4.480 0.004 0.000 0.261 207 M C 2.206 178.417 176.300 -0.148 0.000 1.064 207 M CA 1.105 56.071 55.300 -0.556 0.000 1.102 207 M CB -0.165 31.933 32.600 -0.837 0.000 1.369 207 M HN 0.005 nan 8.290 nan 0.000 0.408 208 V N -2.960 116.895 119.914 -0.099 0.000 3.406 208 V HA 0.003 4.126 4.120 0.004 0.000 0.263 208 V C 1.806 177.855 176.094 -0.076 0.000 1.172 208 V CA 0.741 62.992 62.300 -0.081 0.000 1.140 208 V CB -0.782 30.996 31.823 -0.076 0.000 0.784 208 V HN 0.341 nan 8.190 nan 0.000 0.467 209 K N 1.723 122.103 120.400 -0.032 0.000 2.113 209 K HA -0.088 4.234 4.320 0.004 0.000 0.208 209 K C 1.954 178.552 176.600 -0.003 0.000 1.047 209 K CA 1.726 58.003 56.287 -0.015 0.000 0.928 209 K CB -0.561 31.941 32.500 0.004 0.000 0.716 209 K HN 0.642 nan 8.250 nan 0.000 0.446 210 G N 0.858 109.691 108.800 0.056 0.000 3.026 210 G HA2 0.074 4.036 3.960 0.004 0.000 0.208 210 G HA3 0.074 4.036 3.960 0.004 0.000 0.208 210 G C 0.470 175.331 174.900 -0.065 0.000 1.169 210 G CA -0.259 44.901 45.100 0.101 0.000 0.788 210 G HN 0.077 nan 8.290 nan 0.000 0.533 211 I N 1.759 122.151 120.570 -0.297 0.000 2.371 211 I HA 0.319 4.492 4.170 0.004 0.000 0.290 211 I C 1.118 177.110 176.117 -0.208 0.000 1.028 211 I CA -0.722 60.294 61.300 -0.473 0.000 1.345 211 I CB 1.383 39.042 38.000 -0.568 0.000 1.407 211 I HN 0.024 nan 8.210 nan 0.000 0.501 212 G N 4.496 113.207 108.800 -0.149 0.000 2.467 212 G HA2 0.144 4.107 3.960 0.004 0.000 0.257 212 G HA3 0.144 4.107 3.960 0.004 0.000 0.257 212 G C 0.647 175.498 174.900 -0.082 0.000 1.227 212 G CA -0.479 44.574 45.100 -0.079 0.000 0.835 212 G HN 0.718 nan 8.290 nan 0.000 0.556 213 K N 1.081 121.447 120.400 -0.057 0.000 2.113 213 K HA -0.152 4.171 4.320 0.004 0.000 0.208 213 K C 2.313 178.887 176.600 -0.044 0.000 1.047 213 K CA 1.619 57.876 56.287 -0.049 0.000 0.928 213 K CB 0.006 32.485 32.500 -0.035 0.000 0.716 213 K HN 0.460 nan 8.250 nan 0.000 0.446 214 A N 0.975 123.773 122.820 -0.036 0.000 2.308 214 A HA 0.036 4.358 4.320 0.004 0.000 0.217 214 A C -0.297 177.271 177.584 -0.027 0.000 1.216 214 A CA -0.186 51.835 52.037 -0.027 0.000 0.864 214 A CB 0.154 19.143 19.000 -0.018 0.000 0.902 214 A HN 0.080 nan 8.150 nan 0.000 0.499 215 D N 1.422 121.799 120.400 -0.039 0.000 2.399 215 D HA 0.302 4.945 4.640 0.004 0.000 0.241 215 D C -0.186 176.099 176.300 -0.025 0.000 1.133 215 D CA 0.517 54.500 54.000 -0.029 0.000 0.890 215 D CB 0.605 41.370 40.800 -0.057 0.000 1.201 215 D HN 0.240 nan 8.370 nan 0.000 0.432 216 E N 0.292 120.490 120.200 -0.003 0.000 2.229 216 E HA 0.352 4.704 4.350 0.004 0.000 0.283 216 E C -0.661 175.948 176.600 0.014 0.000 1.030 216 E CA -0.430 55.966 56.400 -0.006 0.000 0.836 216 E CB 1.181 30.880 29.700 -0.002 0.000 1.068 216 E HN 0.024 nan 8.360 nan 0.000 0.401 217 V N 4.771 124.682 119.914 -0.006 0.000 2.495 217 V HA 0.394 4.516 4.120 0.004 0.000 0.298 217 V C 0.010 176.102 176.094 -0.003 0.000 1.031 217 V CA -0.763 61.556 62.300 0.032 0.000 0.871 217 V CB 1.296 33.123 31.823 0.005 0.000 0.988 217 V HN 0.600 nan 8.190 nan 0.000 0.432 218 I N 5.650 126.232 120.570 0.020 0.000 2.331 218 I HA 0.422 4.595 4.170 0.004 0.000 0.292 218 I C -0.564 175.526 176.117 -0.045 0.000 0.998 218 I CA -0.300 60.982 61.300 -0.030 0.000 1.267 218 I CB 1.164 39.149 38.000 -0.026 0.000 1.386 218 I HN 0.342 nan 8.210 nan 0.000 0.476 219 L N 7.093 128.257 121.223 -0.098 0.000 2.322 219 L HA 0.600 4.943 4.340 0.004 0.000 0.281 219 L C -0.282 176.537 176.870 -0.085 0.000 1.014 219 L CA -0.718 54.070 54.840 -0.085 0.000 0.815 219 L CB 1.416 43.404 42.059 -0.120 0.000 1.247 219 L HN 0.559 nan 8.230 nan 0.000 0.421 220 R N 3.567 123.940 120.500 -0.211 0.000 2.599 220 R HA 0.800 5.143 4.340 0.004 0.000 0.295 220 R C -1.078 174.970 176.300 -0.419 0.000 0.963 220 R CA -0.556 55.284 56.100 -0.433 0.000 0.883 220 R CB 2.220 31.940 30.300 -0.967 0.000 1.171 220 R HN 0.597 nan 8.270 nan 0.000 0.450 221 F N -1.542 118.219 119.950 -0.315 0.000 2.831 221 F HA 0.859 5.388 4.527 0.002 0.000 0.318 221 F C -0.821 175.180 175.800 0.335 0.000 1.174 221 F CA -1.017 57.036 58.000 0.089 0.000 0.918 221 F CB 1.380 40.507 39.000 0.212 0.000 1.364 221 F HN 0.603 nan 8.300 nan 0.000 0.475 222 G N 0.020 109.016 108.800 0.326 0.000 2.687 222 G HA2 0.317 4.279 3.960 0.004 0.000 0.291 222 G HA3 0.317 4.279 3.960 0.004 0.000 0.291 222 G C -2.063 172.937 174.900 0.167 0.000 1.420 222 G CA -1.313 43.856 45.100 0.116 0.000 0.796 222 G HN 0.694 nan 8.290 nan 0.000 0.485 223 N N 1.166 119.918 118.700 0.088 0.000 2.438 223 N HA 0.111 4.854 4.740 0.004 0.000 0.267 223 N C -0.015 175.553 175.510 0.096 0.000 1.222 223 N CA 0.504 53.612 53.050 0.097 0.000 0.930 223 N CB 0.766 39.283 38.487 0.050 0.000 1.083 223 N HN 0.714 nan 8.380 nan 0.000 0.476 224 E N -0.349 119.905 120.200 0.089 0.000 2.328 224 E HA -0.257 4.096 4.350 0.004 0.000 0.233 224 E C -0.048 176.593 176.600 0.069 0.000 1.219 224 E CA 0.576 56.996 56.400 0.033 0.000 0.717 224 E CB -1.067 28.637 29.700 0.007 0.000 1.210 224 E HN 0.647 nan 8.360 nan 0.000 0.381 225 M N -3.229 116.468 119.600 0.162 0.000 2.796 225 M HA 0.746 5.228 4.480 0.004 0.000 0.303 225 M C -2.748 173.757 176.300 0.341 0.000 1.240 225 M CA -2.524 52.898 55.300 0.203 0.000 0.831 225 M CB 1.830 34.547 32.600 0.195 0.000 1.750 225 M HN -0.372 nan 8.290 nan 0.000 0.484 226 P HA 0.162 nan 4.420 nan 0.000 0.269 226 P C -1.175 176.385 177.300 0.435 0.000 1.215 226 P CA -0.309 63.018 63.100 0.378 0.000 0.780 226 P CB 0.361 32.219 31.700 0.263 0.000 0.898 227 L N 2.270 123.567 121.223 0.124 0.000 2.292 227 L HA 0.331 4.673 4.340 0.004 0.000 0.284 227 L C -0.085 176.730 176.870 -0.092 0.000 1.065 227 L CA -0.070 54.671 54.840 -0.166 0.000 0.806 227 L CB 0.673 42.202 42.059 -0.884 0.000 1.175 227 L HN 0.272 nan 8.230 nan 0.000 0.431 228 Q N 5.553 125.247 119.800 -0.177 0.000 2.290 228 Q HA 0.475 4.818 4.340 0.004 0.000 0.259 228 Q C -1.142 174.805 176.000 -0.088 0.000 0.941 228 Q CA -0.384 55.350 55.803 -0.115 0.000 0.912 228 Q CB 1.262 29.885 28.738 -0.192 0.000 1.244 228 Q HN 0.818 nan 8.270 nan 0.000 0.441 229 M N 3.943 123.563 119.600 0.033 0.000 2.197 229 M HA 0.413 4.896 4.480 0.004 0.000 0.301 229 M C -1.748 174.629 176.300 0.127 0.000 0.987 229 M CA -0.338 55.028 55.300 0.111 0.000 0.921 229 M CB 1.656 34.376 32.600 0.199 0.000 1.569 229 M HN 0.695 nan 8.290 nan 0.000 0.431 230 E N 5.093 125.344 120.200 0.085 0.000 2.234 230 E HA 0.538 4.890 4.350 0.004 0.000 0.266 230 E C -2.201 174.465 176.600 0.111 0.000 0.877 230 E CA -0.492 55.900 56.400 -0.012 0.000 0.758 230 E CB 1.733 31.408 29.700 -0.041 0.000 1.170 230 E HN 0.702 nan 8.360 nan 0.000 0.415 231 Y N 0.925 121.213 120.300 -0.020 0.000 2.689 231 Y HA 0.582 5.135 4.550 0.004 0.000 0.333 231 Y C -1.048 174.833 175.900 -0.033 0.000 1.190 231 Y CA -1.505 56.585 58.100 -0.016 0.000 1.063 231 Y CB 0.849 39.316 38.460 0.011 0.000 1.294 231 Y HN 0.220 nan 8.280 nan 0.000 0.466 232 M N 2.763 122.472 119.600 0.181 0.000 2.409 232 M HA 0.453 4.936 4.480 0.004 0.000 0.329 232 M C -1.028 175.333 176.300 0.102 0.000 1.180 232 M CA -0.839 54.498 55.300 0.062 0.000 1.053 232 M CB 1.382 34.009 32.600 0.046 0.000 1.586 232 M HN 0.567 nan 8.290 nan 0.000 0.461 233 I N 2.732 123.317 120.570 0.025 0.000 2.436 233 I HA 0.354 4.527 4.170 0.004 0.000 0.289 233 I C 0.398 176.536 176.117 0.035 0.000 1.010 233 I CA -0.499 60.825 61.300 0.041 0.000 1.098 233 I CB 1.347 39.339 38.000 -0.014 0.000 1.266 233 I HN 0.670 nan 8.210 nan 0.000 0.434 234 R N 4.688 125.221 120.500 0.054 0.000 3.251 234 R HA -0.220 4.123 4.340 0.004 0.000 0.249 234 R C 0.351 176.655 176.300 0.006 0.000 0.949 234 R CA 0.725 56.845 56.100 0.032 0.000 0.645 234 R CB -1.382 28.943 30.300 0.042 0.000 1.065 234 R HN 0.856 nan 8.270 nan 0.000 0.452 235 D N -0.991 119.416 120.400 0.012 0.000 2.877 235 D HA -0.278 4.364 4.640 0.004 0.000 0.171 235 D C 0.863 177.159 176.300 -0.006 0.000 1.685 235 D CA 2.458 56.461 54.000 0.004 0.000 1.617 235 D CB -0.406 40.391 40.800 -0.005 0.000 1.252 235 D HN 0.706 nan 8.370 nan 0.000 0.456 236 E N 0.381 120.573 120.200 -0.014 0.000 2.465 236 E HA 0.262 4.615 4.350 0.004 0.000 0.209 236 E C 1.331 177.913 176.600 -0.030 0.000 0.951 236 E CA 0.378 56.765 56.400 -0.022 0.000 0.997 236 E CB 0.707 30.392 29.700 -0.025 0.000 1.025 236 E HN 0.233 nan 8.360 nan 0.000 0.500 237 G N 1.749 110.532 108.800 -0.029 0.000 2.483 237 G HA2 0.258 4.220 3.960 0.004 0.000 0.248 237 G HA3 0.258 4.220 3.960 0.004 0.000 0.248 237 G C -0.336 174.519 174.900 -0.074 0.000 1.248 237 G CA -0.285 44.789 45.100 -0.044 0.000 0.838 237 G HN -0.047 nan 8.290 nan 0.000 0.566 238 R N 1.533 121.965 120.500 -0.114 0.000 2.532 238 R HA 0.445 4.788 4.340 0.004 0.000 0.297 238 R C -1.798 174.339 176.300 -0.272 0.000 0.984 238 R CA -0.861 55.139 56.100 -0.166 0.000 0.884 238 R CB 1.474 31.698 30.300 -0.128 0.000 1.182 238 R HN 0.385 nan 8.270 nan 0.000 0.442 239 L N 3.684 124.645 121.223 -0.437 0.000 2.298 239 L HA 0.504 4.847 4.340 0.004 0.000 0.284 239 L C -1.247 175.185 176.870 -0.731 0.000 1.013 239 L CA 0.096 54.546 54.840 -0.650 0.000 0.824 239 L CB 1.936 43.488 42.059 -0.845 0.000 1.221 239 L HN 0.622 nan 8.230 nan 0.000 0.418 240 T N 5.677 119.853 114.554 -0.629 0.000 2.812 240 T HA 0.578 4.931 4.350 0.004 0.000 0.282 240 T C -0.677 173.704 174.700 -0.532 0.000 0.990 240 T CA -0.058 61.776 62.100 -0.443 0.000 0.960 240 T CB 0.499 69.230 68.868 -0.228 0.000 0.948 240 T HN 0.226 nan 8.240 nan 0.000 0.438 241 F N 2.280 122.174 119.950 -0.094 0.000 2.480 241 F HA 0.675 5.205 4.527 0.004 0.000 0.329 241 F C -0.192 175.580 175.800 -0.048 0.000 1.091 241 F CA -1.228 56.736 58.000 -0.061 0.000 0.972 241 F CB 1.389 40.365 39.000 -0.041 0.000 1.150 241 F HN 0.274 nan 8.300 nan 0.000 0.467 242 L N 4.564 125.878 121.223 0.151 0.000 2.325 242 L HA 0.634 4.976 4.340 0.004 0.000 0.281 242 L C -1.532 175.373 176.870 0.058 0.000 1.004 242 L CA -0.704 54.197 54.840 0.102 0.000 0.823 242 L CB 1.360 43.476 42.059 0.095 0.000 1.236 242 L HN 0.580 nan 8.230 nan 0.000 0.415 243 L N 5.432 126.656 121.223 0.002 0.000 2.325 243 L HA 0.846 5.189 4.340 0.004 0.000 0.281 243 L C -0.015 176.863 176.870 0.015 0.000 1.004 243 L CA -0.227 54.569 54.840 -0.073 0.000 0.823 243 L CB 1.442 43.386 42.059 -0.191 0.000 1.236 243 L HN 0.756 nan 8.230 nan 0.000 0.415 244 A N 7.275 130.087 122.820 -0.013 0.000 2.483 244 A HA 0.517 4.839 4.320 0.004 0.000 0.238 244 A C -2.332 175.327 177.584 0.125 0.000 1.070 244 A CA -0.699 51.365 52.037 0.045 0.000 0.770 244 A CB -0.792 18.191 19.000 -0.028 0.000 1.008 244 A HN 0.644 nan 8.150 nan 0.000 0.497 245 P HA 0.243 nan 4.420 nan 0.000 0.274 245 P C -0.748 176.476 177.300 -0.127 0.000 1.237 245 P CA -0.421 62.618 63.100 -0.103 0.000 0.793 245 P CB 0.681 32.305 31.700 -0.127 0.000 0.977 246 R N 1.312 121.678 120.500 -0.223 0.000 2.215 246 R HA 0.488 4.831 4.340 0.004 0.000 0.337 246 R C -0.407 175.814 176.300 -0.131 0.000 1.010 246 R CA -0.395 55.632 56.100 -0.121 0.000 0.871 246 R CB 0.034 30.279 30.300 -0.092 0.000 1.134 246 R HN 0.395 nan 8.270 nan 0.000 0.477 247 V N 0.000 119.865 119.914 -0.082 0.000 2.409 247 V HA 0.000 4.123 4.120 0.004 0.000 0.244 247 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 247 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556