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 1mj3_1_C DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.182 177.584 -0.671 0.000 1.274 31 A CA 0.000 51.676 52.037 -0.601 0.000 0.836 31 A CB 0.000 18.626 19.000 -0.624 0.000 0.831 32 N N 0.560 119.007 118.700 -0.422 0.000 2.671 32 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 32 N C -0.683 174.701 175.510 -0.211 0.000 1.188 32 N CA 0.051 52.942 53.050 -0.265 0.000 1.065 32 N CB -0.553 37.839 38.487 -0.160 0.000 1.415 32 N HN 0.536 nan 8.380 nan 0.000 0.511 33 F N 0.548 120.446 119.950 -0.088 0.000 2.445 33 F HA 0.229 4.756 4.527 -0.000 0.000 0.359 33 F C 1.811 177.514 175.800 -0.162 0.000 1.101 33 F CA -0.544 57.394 58.000 -0.103 0.000 1.177 33 F CB 1.408 40.368 39.000 -0.067 0.000 1.110 33 F HN 0.520 nan 8.300 nan 0.000 0.522 34 Q N 2.138 121.897 119.800 -0.068 0.000 2.049 34 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 34 Q C 0.892 176.640 176.000 -0.420 0.000 0.971 34 Q CA 1.763 57.316 55.803 -0.417 0.000 0.833 34 Q CB 0.026 28.235 28.738 -0.882 0.000 0.896 34 Q HN 0.752 nan 8.270 nan 0.000 0.434 35 Y N -0.888 119.412 120.300 0.000 0.000 2.458 35 Y HA 0.249 4.799 4.550 -0.000 0.000 0.254 35 Y C 0.775 176.611 175.900 -0.106 0.000 1.120 35 Y CA -0.365 57.697 58.100 -0.063 0.000 1.282 35 Y CB 0.519 38.919 38.460 -0.099 0.000 1.109 35 Y HN 0.060 nan 8.280 nan 0.000 0.526 36 I N -2.465 118.099 120.570 -0.010 0.000 2.934 36 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 36 I C -0.962 175.151 176.117 -0.006 0.000 1.110 36 I CA -1.325 59.922 61.300 -0.087 0.000 1.019 36 I CB 2.746 40.581 38.000 -0.275 0.000 1.227 36 I HN -0.284 nan 8.210 nan 0.000 0.434 37 I N 2.188 122.765 120.570 0.013 0.000 2.603 37 I HA 0.558 4.728 4.170 -0.000 0.000 0.300 37 I C -0.133 176.044 176.117 0.099 0.000 1.017 37 I CA -0.465 60.883 61.300 0.080 0.000 1.098 37 I CB 2.452 40.486 38.000 0.057 0.000 1.279 37 I HN 0.866 nan 8.210 nan 0.000 0.437 38 T N 1.391 116.045 114.554 0.167 0.000 2.916 38 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 38 T C -0.875 173.962 174.700 0.228 0.000 1.064 38 T CA -0.681 61.556 62.100 0.228 0.000 1.011 38 T CB 2.697 71.729 68.868 0.275 0.000 1.152 38 T HN 0.706 nan 8.240 nan 0.000 0.510 39 E N 0.055 120.428 120.200 0.288 0.000 2.378 39 E HA 0.339 4.689 4.350 -0.000 0.000 0.283 39 E C -1.484 175.205 176.600 0.148 0.000 0.979 39 E CA -0.788 55.721 56.400 0.181 0.000 0.795 39 E CB 2.012 31.770 29.700 0.097 0.000 1.221 39 E HN 0.639 nan 8.360 nan 0.000 0.428 40 K N 2.778 123.245 120.400 0.112 0.000 2.172 40 K HA 0.478 4.798 4.320 -0.000 0.000 0.276 40 K C -0.439 176.153 176.600 -0.014 0.000 1.013 40 K CA -0.512 55.788 56.287 0.021 0.000 0.913 40 K CB 1.260 33.803 32.500 0.072 0.000 1.055 40 K HN 0.250 nan 8.250 nan 0.000 0.461 41 K N 0.537 120.901 120.400 -0.060 0.000 2.469 41 K HA 0.567 4.887 4.320 -0.000 0.000 0.268 41 K C -0.372 176.202 176.600 -0.044 0.000 1.027 41 K CA -0.889 55.373 56.287 -0.042 0.000 0.893 41 K CB 2.013 34.487 32.500 -0.043 0.000 1.460 41 K HN 0.784 nan 8.250 nan 0.000 0.449 42 G N 1.322 110.103 108.800 -0.031 0.000 2.814 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.677 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.677 42 G C -0.679 174.212 174.900 -0.016 0.000 1.429 42 G CA -0.257 44.827 45.100 -0.026 0.000 0.868 42 G HN 0.580 nan 8.290 nan 0.000 0.553 43 K N 1.518 121.913 120.400 -0.009 0.000 2.397 43 K HA -0.019 4.301 4.320 -0.000 0.000 0.263 43 K C 1.406 178.006 176.600 -0.000 0.000 1.143 43 K CA 1.553 57.839 56.287 -0.001 0.000 1.207 43 K CB -0.523 31.979 32.500 0.003 0.000 0.804 43 K HN 1.050 nan 8.250 nan 0.000 0.494 44 N N 2.583 121.285 118.700 0.003 0.000 2.741 44 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 44 N C -0.913 174.600 175.510 0.006 0.000 1.115 44 N CA 1.115 54.169 53.050 0.007 0.000 0.724 44 N CB -1.721 36.773 38.487 0.012 0.000 1.090 44 N HN 0.647 nan 8.380 nan 0.000 0.558 45 S N -2.447 113.252 115.700 -0.001 0.000 3.561 45 S HA -0.230 4.240 4.470 -0.000 0.000 0.318 45 S C 1.329 175.917 174.600 -0.019 0.000 1.181 45 S CA 1.063 59.261 58.200 -0.004 0.000 0.916 45 S CB -1.612 61.598 63.200 0.017 0.000 0.966 45 S HN 0.905 nan 8.310 nan 0.000 0.550 46 S N -1.233 114.451 115.700 -0.027 0.000 2.515 46 S HA 0.221 4.691 4.470 -0.000 0.000 0.231 46 S C 0.590 175.138 174.600 -0.087 0.000 0.987 46 S CA 0.451 58.629 58.200 -0.037 0.000 0.936 46 S CB 0.120 63.312 63.200 -0.015 0.000 0.766 46 S HN 0.420 nan 8.310 nan 0.000 0.528 47 V N 1.447 121.285 119.914 -0.127 0.000 2.495 47 V HA 0.734 4.854 4.120 -0.000 0.000 0.298 47 V C 0.519 176.403 176.094 -0.349 0.000 1.031 47 V CA -0.508 61.673 62.300 -0.199 0.000 0.871 47 V CB 1.252 32.993 31.823 -0.138 0.000 0.988 47 V HN 0.380 nan 8.190 nan 0.000 0.432 48 G N 3.577 111.990 108.800 -0.645 0.000 2.343 48 G HA2 0.610 4.570 3.960 -0.000 0.000 0.319 48 G HA3 0.610 4.570 3.960 -0.000 0.000 0.319 48 G C -1.266 173.209 174.900 -0.709 0.000 1.126 48 G CA -0.448 43.864 45.100 -1.314 0.000 0.889 48 G HN 0.619 nan 8.290 nan 0.000 0.457 49 L N 3.118 124.159 121.223 -0.304 0.000 2.305 49 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 49 L C -0.710 176.227 176.870 0.113 0.000 1.013 49 L CA -0.684 54.121 54.840 -0.059 0.000 0.819 49 L CB 1.176 43.218 42.059 -0.029 0.000 1.227 49 L HN 0.415 nan 8.230 nan 0.000 0.417 50 I N 4.609 125.241 120.570 0.104 0.000 2.433 50 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 50 I C -0.497 175.635 176.117 0.024 0.000 1.001 50 I CA -0.439 60.928 61.300 0.111 0.000 1.119 50 I CB 1.719 39.777 38.000 0.096 0.000 1.289 50 I HN 0.576 nan 8.210 nan 0.000 0.438 51 Q N 6.723 126.520 119.800 -0.004 0.000 2.309 51 Q HA 0.496 4.836 4.340 -0.000 0.000 0.270 51 Q C -1.341 174.613 176.000 -0.076 0.000 1.023 51 Q CA -0.802 54.982 55.803 -0.030 0.000 0.758 51 Q CB 2.151 30.891 28.738 0.003 0.000 1.247 51 Q HN 0.589 nan 8.270 nan 0.000 0.455 52 L N 3.107 124.246 121.223 -0.140 0.000 2.397 52 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 52 L C 0.665 177.483 176.870 -0.088 0.000 1.148 52 L CA 0.051 54.796 54.840 -0.157 0.000 0.825 52 L CB 0.404 42.301 42.059 -0.270 0.000 1.117 52 L HN 0.579 nan 8.230 nan 0.000 0.456 53 N N 3.156 121.834 118.700 -0.037 0.000 2.716 53 N HA 0.155 4.895 4.740 -0.000 0.000 0.245 53 N C -0.829 174.713 175.510 0.053 0.000 1.495 53 N CA -0.267 52.786 53.050 0.005 0.000 0.759 53 N CB 0.621 39.114 38.487 0.010 0.000 1.261 53 N HN 0.655 nan 8.380 nan 0.000 0.515 54 R N 2.355 122.878 120.500 0.038 0.000 2.638 54 R HA 0.277 4.617 4.340 -0.000 0.000 0.269 54 R C -2.052 174.263 176.300 0.026 0.000 1.393 54 R CA -1.009 55.132 56.100 0.068 0.000 1.531 54 R CB 0.560 30.902 30.300 0.070 0.000 1.327 54 R HN 0.197 nan 8.270 nan 0.000 0.709 55 P HA -0.083 nan 4.420 nan 0.000 0.233 55 P C 0.106 177.423 177.300 0.028 0.000 1.167 55 P CA 0.754 63.868 63.100 0.024 0.000 0.770 55 P CB 0.271 31.985 31.700 0.023 0.000 0.837 56 K N -0.070 120.348 120.400 0.029 0.000 2.366 56 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 56 K C 1.526 178.139 176.600 0.021 0.000 1.044 56 K CA 0.887 57.190 56.287 0.027 0.000 0.973 56 K CB 0.011 32.529 32.500 0.030 0.000 0.767 56 K HN 0.057 nan 8.250 nan 0.000 0.475 57 A N 0.832 123.662 122.820 0.017 0.000 2.637 57 A HA 0.263 4.583 4.320 -0.000 0.000 0.293 57 A C 0.463 178.046 177.584 -0.001 0.000 1.216 57 A CA -0.386 51.653 52.037 0.004 0.000 0.956 57 A CB -0.217 18.780 19.000 -0.005 0.000 1.174 57 A HN 0.301 nan 8.150 nan 0.000 0.525 58 L N -0.499 120.733 121.223 0.015 0.000 3.839 58 L HA -0.316 4.024 4.340 -0.000 0.000 0.416 58 L C 0.089 176.962 176.870 0.004 0.000 1.195 58 L CA 0.523 55.380 54.840 0.028 0.000 0.946 58 L CB -1.795 40.281 42.059 0.029 0.000 1.891 58 L HN 0.689 nan 8.230 nan 0.000 0.963 59 N N -2.676 116.011 118.700 -0.023 0.000 2.776 59 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 59 N C 0.552 176.012 175.510 -0.082 0.000 1.111 59 N CA 1.253 54.262 53.050 -0.070 0.000 0.711 59 N CB -0.852 37.569 38.487 -0.110 0.000 1.065 59 N HN 0.697 nan 8.380 nan 0.000 0.556 60 A N 0.312 123.098 122.820 -0.057 0.000 2.546 60 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 60 A C 0.965 178.495 177.584 -0.090 0.000 1.063 60 A CA 0.114 52.125 52.037 -0.044 0.000 0.757 60 A CB 0.081 19.065 19.000 -0.027 0.000 0.991 60 A HN 0.334 nan 8.150 nan 0.000 0.503 61 L N 4.248 125.439 121.223 -0.053 0.000 2.384 61 L HA 0.149 4.489 4.340 -0.000 0.000 0.258 61 L C 0.616 177.432 176.870 -0.091 0.000 1.266 61 L CA -0.627 54.126 54.840 -0.146 0.000 1.162 61 L CB -1.161 40.745 42.059 -0.256 0.000 1.375 61 L HN 0.826 nan 8.230 nan 0.000 0.420 62 C N -0.910 118.287 119.300 -0.173 0.000 2.520 62 C HA 0.264 4.724 4.460 -0.000 0.000 0.376 62 C C 2.011 176.901 174.990 -0.168 0.000 1.268 62 C CA -0.921 58.022 59.018 -0.126 0.000 2.414 62 C CB 0.594 28.221 27.740 -0.189 0.000 2.521 62 C HN 0.696 nan 8.230 nan 0.000 0.618 63 N N 1.444 120.105 118.700 -0.065 0.000 2.133 63 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 63 N C 1.884 177.319 175.510 -0.124 0.000 1.012 63 N CA 2.195 55.212 53.050 -0.055 0.000 0.871 63 N CB -0.740 37.747 38.487 -0.000 0.000 1.011 63 N HN 1.015 nan 8.380 nan 0.000 0.435 64 G N 1.366 110.066 108.800 -0.165 0.000 2.404 64 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 64 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 64 G C 1.471 176.261 174.900 -0.183 0.000 1.174 64 G CA 0.576 45.611 45.100 -0.108 0.000 0.780 64 G HN 0.303 nan 8.290 nan 0.000 0.537 65 L N 0.774 121.706 121.223 -0.486 0.000 2.141 65 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 65 L C 2.317 179.021 176.870 -0.276 0.000 1.094 65 L CA 1.244 55.836 54.840 -0.412 0.000 0.763 65 L CB -0.875 40.856 42.059 -0.546 0.000 0.908 65 L HN 0.095 nan 8.230 nan 0.000 0.437 66 I N 0.375 120.762 120.570 -0.305 0.000 2.315 66 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 66 I C 2.610 178.597 176.117 -0.217 0.000 1.117 66 I CA 1.136 62.239 61.300 -0.328 0.000 1.404 66 I CB -1.051 36.694 38.000 -0.425 0.000 1.071 66 I HN 0.473 nan 8.210 nan 0.000 0.419 67 E N 0.899 121.000 120.200 -0.165 0.000 2.072 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 67 E C 1.996 178.536 176.600 -0.100 0.000 0.985 67 E CA 1.061 57.383 56.400 -0.130 0.000 0.801 67 E CB 0.189 29.829 29.700 -0.100 0.000 0.750 67 E HN 0.490 nan 8.360 nan 0.000 0.452 68 E N 0.429 120.567 120.200 -0.103 0.000 2.028 68 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 68 E C 2.274 178.631 176.600 -0.406 0.000 0.988 68 E CA 0.868 57.133 56.400 -0.224 0.000 0.799 68 E CB -0.202 29.377 29.700 -0.203 0.000 0.755 68 E HN 0.175 nan 8.360 nan 0.000 0.447 69 L N 2.246 123.278 121.223 -0.318 0.000 1.997 69 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 69 L C 1.648 178.427 176.870 -0.151 0.000 1.074 69 L CA 1.883 56.570 54.840 -0.255 0.000 0.763 69 L CB -0.654 41.271 42.059 -0.224 0.000 0.890 69 L HN 0.029 nan 8.230 nan 0.000 0.434 70 N N -0.552 118.077 118.700 -0.118 0.000 2.166 70 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 70 N C 1.864 177.349 175.510 -0.040 0.000 1.019 70 N CA 1.478 54.500 53.050 -0.046 0.000 0.856 70 N CB -0.247 38.168 38.487 -0.120 0.000 0.993 70 N HN 0.601 nan 8.380 nan 0.000 0.426 71 Q N 0.030 119.801 119.800 -0.048 0.000 2.083 71 Q HA 0.093 4.433 4.340 -0.000 0.000 0.198 71 Q C 2.087 178.112 176.000 0.042 0.000 0.969 71 Q CA 1.291 57.112 55.803 0.030 0.000 0.838 71 Q CB -0.087 28.752 28.738 0.167 0.000 0.900 71 Q HN 0.385 nan 8.270 nan 0.000 0.436 72 A N 0.953 123.757 122.820 -0.026 0.000 1.877 72 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 72 A C 2.076 179.614 177.584 -0.076 0.000 1.186 72 A CA 1.093 53.071 52.037 -0.098 0.000 0.620 72 A CB -0.804 18.070 19.000 -0.209 0.000 0.822 72 A HN 0.288 nan 8.150 nan 0.000 0.443 73 L N -0.848 120.399 121.223 0.040 0.000 2.013 73 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 73 L C 2.738 179.691 176.870 0.139 0.000 1.073 73 L CA 1.831 56.755 54.840 0.140 0.000 0.753 73 L CB -0.568 41.586 42.059 0.157 0.000 0.890 73 L HN 0.339 nan 8.230 nan 0.000 0.432 74 E N -0.123 120.155 120.200 0.130 0.000 2.085 74 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 74 E C 2.135 178.768 176.600 0.054 0.000 0.994 74 E CA 1.839 58.313 56.400 0.123 0.000 0.801 74 E CB -0.343 29.414 29.700 0.095 0.000 0.743 74 E HN 0.347 nan 8.360 nan 0.000 0.453 75 T N 0.157 114.692 114.554 -0.031 0.000 2.674 75 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 75 T C 1.475 176.140 174.700 -0.058 0.000 1.039 75 T CA 1.317 63.355 62.100 -0.103 0.000 1.150 75 T CB -0.417 68.305 68.868 -0.243 0.000 0.864 75 T HN 0.104 nan 8.240 nan 0.000 0.427 76 F N 1.467 121.453 119.950 0.060 0.000 2.216 76 F HA 0.035 4.562 4.527 0.000 0.000 0.300 76 F C 2.418 178.240 175.800 0.036 0.000 1.085 76 F CA 0.608 58.634 58.000 0.043 0.000 1.326 76 F CB -0.808 38.214 39.000 0.037 0.000 1.027 76 F HN 0.178 nan 8.300 nan 0.000 0.497 77 E N 0.745 121.079 120.200 0.224 0.000 2.118 77 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 77 E C 1.659 178.323 176.600 0.107 0.000 0.992 77 E CA 1.701 58.185 56.400 0.141 0.000 0.804 77 E CB -0.259 29.508 29.700 0.111 0.000 0.741 77 E HN 0.447 nan 8.360 nan 0.000 0.458 78 E N 0.094 120.351 120.200 0.095 0.000 2.489 78 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 78 E C -0.294 176.351 176.600 0.074 0.000 1.057 78 E CA 0.119 56.561 56.400 0.069 0.000 0.866 78 E CB 0.173 29.902 29.700 0.047 0.000 0.916 78 E HN 0.171 nan 8.360 nan 0.000 0.500 79 D N 0.977 121.445 120.400 0.113 0.000 2.316 79 D HA 0.022 4.662 4.640 -0.000 0.000 0.245 79 D C -1.702 174.654 176.300 0.094 0.000 1.171 79 D CA -2.408 51.662 54.000 0.117 0.000 0.856 79 D CB 1.309 42.229 40.800 0.201 0.000 1.090 79 D HN -0.092 nan 8.370 nan 0.000 0.476 80 P HA 0.034 nan 4.420 nan 0.000 0.237 80 P C 0.665 177.996 177.300 0.053 0.000 1.178 80 P CA 0.299 63.431 63.100 0.053 0.000 0.766 80 P CB 0.330 32.053 31.700 0.040 0.000 0.876 81 A N -0.414 122.442 122.820 0.061 0.000 2.081 81 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 81 A C 1.111 178.716 177.584 0.036 0.000 1.158 81 A CA 0.445 52.511 52.037 0.049 0.000 0.724 81 A CB -0.469 18.561 19.000 0.050 0.000 0.826 81 A HN 0.059 nan 8.150 nan 0.000 0.463 82 V N -0.045 119.897 119.914 0.047 0.000 2.465 82 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 82 V C 1.349 177.443 176.094 0.001 0.000 1.045 82 V CA 0.495 62.796 62.300 0.001 0.000 0.938 82 V CB 1.339 33.164 31.823 0.002 0.000 0.986 82 V HN 0.351 nan 8.190 nan 0.000 0.467 83 G N 2.881 111.666 108.800 -0.025 0.000 3.062 83 G HA2 0.623 4.583 3.960 -0.000 0.000 0.228 83 G HA3 0.623 4.583 3.960 -0.000 0.000 0.228 83 G C 0.182 175.060 174.900 -0.037 0.000 1.094 83 G CA 0.708 45.798 45.100 -0.018 0.000 0.782 83 G HN 1.044 nan 8.290 nan 0.000 0.541 84 A N -0.324 122.453 122.820 -0.071 0.000 2.608 84 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 84 A C -1.773 175.731 177.584 -0.134 0.000 1.066 84 A CA -0.552 51.438 52.037 -0.078 0.000 0.676 84 A CB 0.961 19.919 19.000 -0.070 0.000 1.277 84 A HN 0.111 nan 8.150 nan 0.000 0.413 85 I N 0.759 121.262 120.570 -0.110 0.000 2.569 85 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 85 I C -0.875 175.187 176.117 -0.092 0.000 1.028 85 I CA -1.139 60.077 61.300 -0.139 0.000 1.082 85 I CB 2.183 40.156 38.000 -0.045 0.000 1.264 85 I HN 0.346 nan 8.210 nan 0.000 0.429 86 V N 6.026 125.884 119.914 -0.094 0.000 2.448 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 86 V C -0.664 175.439 176.094 0.015 0.000 1.025 86 V CA -0.645 61.629 62.300 -0.043 0.000 0.859 86 V CB 2.020 33.811 31.823 -0.053 0.000 0.988 86 V HN 0.371 nan 8.190 nan 0.000 0.431 87 L N 5.189 126.458 121.223 0.076 0.000 2.322 87 L HA 0.907 5.247 4.340 -0.000 0.000 0.281 87 L C -0.247 176.759 176.870 0.228 0.000 1.014 87 L CA 0.702 55.618 54.840 0.126 0.000 0.815 87 L CB 1.748 43.904 42.059 0.162 0.000 1.247 87 L HN 0.786 nan 8.230 nan 0.000 0.421 88 T N 2.338 116.962 114.554 0.116 0.000 2.821 88 T HA 0.809 5.159 4.350 -0.000 0.000 0.306 88 T C -0.337 174.327 174.700 -0.060 0.000 1.313 88 T CA 0.079 62.282 62.100 0.172 0.000 1.012 88 T CB 1.275 70.233 68.868 0.149 0.000 1.298 88 T HN 0.888 nan 8.240 nan 0.000 0.502 89 G N 0.330 109.125 108.800 -0.009 0.000 3.175 89 G HA2 0.727 4.687 3.960 -0.000 0.000 0.153 89 G HA3 0.727 4.687 3.960 -0.000 0.000 0.153 89 G C 0.380 175.274 174.900 -0.009 0.000 1.216 89 G CA -0.024 44.994 45.100 -0.136 0.000 0.943 89 G HN 0.977 nan 8.290 nan 0.000 0.611 90 G N -1.499 107.303 108.800 0.005 0.000 2.537 90 G HA2 0.410 4.370 3.960 -0.000 0.000 0.297 90 G HA3 0.410 4.370 3.960 -0.000 0.000 0.297 90 G C 0.563 175.491 174.900 0.046 0.000 1.310 90 G CA 0.414 45.530 45.100 0.026 0.000 1.027 90 G HN 0.563 nan 8.290 nan 0.000 0.505 91 E N -0.954 119.265 120.200 0.032 0.000 2.208 91 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 91 E C 1.901 178.502 176.600 0.002 0.000 0.988 91 E CA 0.880 57.293 56.400 0.022 0.000 0.828 91 E CB 0.039 29.748 29.700 0.014 0.000 0.763 91 E HN 0.453 nan 8.360 nan 0.000 0.478 92 K N -0.278 120.130 120.400 0.012 0.000 2.308 92 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 92 K C -0.529 176.089 176.600 0.029 0.000 1.049 92 K CA 0.659 56.940 56.287 -0.010 0.000 0.991 92 K CB 0.723 33.236 32.500 0.021 0.000 0.836 92 K HN 0.077 nan 8.250 nan 0.000 0.500 93 A N 0.559 123.437 122.820 0.096 0.000 2.408 93 A HA 0.337 4.657 4.320 -0.000 0.000 0.295 93 A C -0.288 177.386 177.584 0.149 0.000 1.040 93 A CA -0.713 51.427 52.037 0.172 0.000 0.707 93 A CB 0.440 19.567 19.000 0.213 0.000 1.235 93 A HN 0.217 nan 8.150 nan 0.000 0.418 94 F N 3.059 123.018 119.950 0.014 0.000 2.051 94 F HA 0.352 4.879 4.527 0.000 0.000 0.296 94 F C 0.885 176.695 175.800 0.017 0.000 1.122 94 F CA 1.878 59.881 58.000 0.006 0.000 1.201 94 F CB 0.177 39.169 39.000 -0.013 0.000 0.978 94 F HN 1.015 nan 8.300 nan 0.000 0.472 95 A N -1.181 121.764 122.820 0.208 0.000 2.572 95 A HA 0.621 4.941 4.320 -0.000 0.000 0.303 95 A C -0.237 177.424 177.584 0.129 0.000 1.059 95 A CA -0.187 51.881 52.037 0.052 0.000 0.788 95 A CB -0.101 18.846 19.000 -0.089 0.000 1.282 95 A HN 0.635 nan 8.150 nan 0.000 0.397 96 A N 0.973 123.829 122.820 0.061 0.000 2.379 96 A HA 0.637 4.957 4.320 -0.000 0.000 0.236 96 A C 1.219 178.823 177.584 0.033 0.000 1.272 96 A CA 1.204 53.254 52.037 0.023 0.000 0.886 96 A CB -0.665 18.300 19.000 -0.058 0.000 0.962 96 A HN 2.843 nan 8.150 nan 0.000 0.504 97 G N -2.123 106.729 108.800 0.086 0.000 2.353 97 G HA2 0.514 4.474 3.960 -0.000 0.000 0.424 97 G HA3 0.514 4.474 3.960 -0.000 0.000 0.424 97 G C -0.060 174.945 174.900 0.176 0.000 1.320 97 G CA -0.358 44.817 45.100 0.125 0.000 0.995 97 G HN 1.278 nan 8.290 nan 0.000 0.580 98 A N -0.538 122.437 122.820 0.258 0.000 2.364 98 A HA 0.533 4.853 4.320 -0.000 0.000 0.258 98 A C 0.434 178.094 177.584 0.126 0.000 1.131 98 A CA 0.732 52.952 52.037 0.305 0.000 0.800 98 A CB 0.217 19.389 19.000 0.287 0.000 1.086 98 A HN 0.890 nan 8.150 nan 0.000 0.508 99 D N 0.054 120.516 120.400 0.103 0.000 2.365 99 D HA 0.280 4.920 4.640 -0.000 0.000 0.237 99 D C 1.018 177.335 176.300 0.028 0.000 1.190 99 D CA -0.094 53.928 54.000 0.038 0.000 0.867 99 D CB 0.387 41.194 40.800 0.012 0.000 1.050 99 D HN 0.379 nan 8.370 nan 0.000 0.491 100 I N 3.483 124.062 120.570 0.014 0.000 2.286 100 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 100 I C 2.186 178.306 176.117 0.005 0.000 1.115 100 I CA 1.039 62.342 61.300 0.006 0.000 1.392 100 I CB 0.057 38.055 38.000 -0.002 0.000 1.065 100 I HN 0.317 nan 8.210 nan 0.000 0.418 101 K N 0.621 121.024 120.400 0.004 0.000 2.148 101 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 101 K C 1.770 178.374 176.600 0.008 0.000 1.050 101 K CA 1.108 57.398 56.287 0.005 0.000 0.942 101 K CB -0.230 32.272 32.500 0.004 0.000 0.724 101 K HN 0.378 nan 8.250 nan 0.000 0.446 102 E N 0.370 120.577 120.200 0.011 0.000 2.347 102 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 102 E C 1.781 178.390 176.600 0.015 0.000 1.008 102 E CA 0.773 57.182 56.400 0.015 0.000 0.852 102 E CB 0.090 29.804 29.700 0.023 0.000 0.783 102 E HN 0.365 nan 8.360 nan 0.000 0.505 103 M N -0.377 119.229 119.600 0.011 0.000 2.567 103 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 103 M C 2.156 178.458 176.300 0.003 0.000 1.180 103 M CA 0.209 55.511 55.300 0.003 0.000 1.143 103 M CB 0.185 32.781 32.600 -0.007 0.000 1.319 103 M HN 0.026 nan 8.290 nan 0.000 0.490 104 Q N 1.371 121.174 119.800 0.005 0.000 2.165 104 Q HA -0.249 4.091 4.340 -0.000 0.000 0.215 104 Q C 0.802 176.807 176.000 0.009 0.000 1.010 104 Q CA 1.796 57.603 55.803 0.005 0.000 0.896 104 Q CB 0.036 28.778 28.738 0.006 0.000 0.956 104 Q HN 0.468 nan 8.270 nan 0.000 0.413 105 N N -0.207 118.500 118.700 0.011 0.000 2.203 105 N HA 0.056 4.796 4.740 -0.000 0.000 0.207 105 N C -0.428 175.093 175.510 0.017 0.000 1.130 105 N CA 0.031 53.090 53.050 0.014 0.000 0.861 105 N CB 0.412 38.907 38.487 0.013 0.000 1.005 105 N HN 0.104 nan 8.380 nan 0.000 0.507 106 R N 1.074 121.583 120.500 0.014 0.000 2.827 106 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 106 R C 0.985 177.303 176.300 0.030 0.000 1.048 106 R CA 0.372 56.481 56.100 0.015 0.000 1.173 106 R CB -0.027 30.274 30.300 0.002 0.000 1.070 106 R HN 0.139 nan 8.270 nan 0.000 0.498 107 T N -3.032 111.544 114.554 0.037 0.000 2.910 107 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 107 T C 0.890 175.649 174.700 0.098 0.000 1.050 107 T CA -0.851 61.295 62.100 0.077 0.000 1.011 107 T CB 0.888 69.805 68.868 0.082 0.000 1.195 107 T HN 0.452 nan 8.240 nan 0.000 0.540 108 F N 1.382 121.350 119.950 0.030 0.000 2.134 108 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 108 F C 2.425 178.276 175.800 0.085 0.000 1.097 108 F CA 1.511 59.543 58.000 0.052 0.000 1.264 108 F CB -0.412 38.612 39.000 0.041 0.000 1.001 108 F HN 0.588 nan 8.300 nan 0.000 0.479 109 Q N 0.331 120.183 119.800 0.087 0.000 2.230 109 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 109 Q C 1.762 177.736 176.000 -0.043 0.000 0.963 109 Q CA 1.497 57.295 55.803 -0.008 0.000 0.866 109 Q CB -0.384 28.411 28.738 0.095 0.000 0.931 109 Q HN 0.375 nan 8.270 nan 0.000 0.452 110 D N -0.406 119.980 120.400 -0.024 0.000 2.123 110 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 110 D C 1.672 177.924 176.300 -0.080 0.000 0.992 110 D CA 0.918 54.900 54.000 -0.031 0.000 0.833 110 D CB -0.371 40.421 40.800 -0.014 0.000 0.954 110 D HN 0.268 nan 8.370 nan 0.000 0.455 111 C N 0.013 119.233 119.300 -0.134 0.000 2.413 111 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 111 C C 2.514 177.340 174.990 -0.273 0.000 1.236 111 C CA 0.271 59.171 59.018 -0.197 0.000 1.735 111 C CB -1.081 26.513 27.740 -0.243 0.000 2.031 111 C HN 0.347 nan 8.230 nan 0.000 0.474 112 Y N 1.906 122.004 120.300 -0.337 0.000 2.109 112 Y HA -0.173 4.377 4.550 -0.000 0.000 0.285 112 Y C 2.815 178.614 175.900 -0.169 0.000 1.131 112 Y CA 2.323 60.235 58.100 -0.313 0.000 1.121 112 Y CB -0.304 37.885 38.460 -0.451 0.000 0.987 112 Y HN 0.299 nan 8.280 nan 0.000 0.495 113 S N -0.669 115.038 115.700 0.012 0.000 2.436 113 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 113 S C 1.160 175.746 174.600 -0.025 0.000 1.014 113 S CA 0.407 58.618 58.200 0.018 0.000 0.950 113 S CB -0.579 62.642 63.200 0.035 0.000 0.784 113 S HN 0.437 nan 8.310 nan 0.000 0.504 118 S N -0.549 115.277 115.700 0.210 0.000 2.619 118 S HA 0.184 4.654 4.470 -0.000 0.000 0.238 118 S C 0.775 175.385 174.600 0.018 0.000 1.068 118 S CA 0.213 58.462 58.200 0.082 0.000 0.926 118 S CB 0.182 63.406 63.200 0.040 0.000 0.864 118 S HN 0.814 nan 8.310 nan 0.000 0.493 119 H N -0.844 118.341 119.070 0.191 0.000 2.524 119 H HA 0.323 4.879 4.556 -0.000 0.000 0.299 119 H C 0.178 175.600 175.328 0.158 0.000 1.074 119 H CA -0.339 55.783 56.048 0.123 0.000 1.115 119 H CB -0.160 29.617 29.762 0.026 0.000 1.522 119 H HN 0.374 nan 8.280 nan 0.000 0.543 120 W N 1.175 122.513 121.300 0.064 0.000 2.465 120 W HA -0.065 4.595 4.660 -0.000 0.000 0.268 120 W C 0.605 177.156 176.519 0.053 0.000 1.242 120 W CA 1.120 58.495 57.345 0.051 0.000 1.248 120 W CB 0.320 29.791 29.460 0.019 0.000 1.118 120 W HN 0.340 nan 8.180 nan 0.000 0.587 121 D N -2.933 117.617 120.400 0.250 0.000 2.670 121 D HA -0.042 4.598 4.640 -0.000 0.000 0.255 121 D C 1.472 177.841 176.300 0.114 0.000 1.286 121 D CA -0.132 53.963 54.000 0.159 0.000 0.830 121 D CB -1.545 39.326 40.800 0.117 0.000 1.065 121 D HN 0.243 nan 8.370 nan 0.000 0.486 122 H N 0.576 119.680 119.070 0.056 0.000 2.422 122 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 122 H C 1.668 177.017 175.328 0.035 0.000 1.098 122 H CA 0.891 56.965 56.048 0.044 0.000 1.315 122 H CB 0.353 30.146 29.762 0.053 0.000 1.382 122 H HN 0.304 nan 8.280 nan 0.000 0.523 123 I N 1.395 121.956 120.570 -0.016 0.000 2.423 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 123 I C 2.291 178.361 176.117 -0.078 0.000 1.151 123 I CA 1.739 63.012 61.300 -0.045 0.000 1.421 123 I CB -0.140 37.873 38.000 0.022 0.000 1.079 123 I HN 0.347 nan 8.210 nan 0.000 0.431 124 T N -2.218 112.301 114.554 -0.058 0.000 3.072 124 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 124 T C 1.680 176.331 174.700 -0.082 0.000 1.127 124 T CA 0.508 62.580 62.100 -0.046 0.000 1.107 124 T CB -0.366 68.493 68.868 -0.014 0.000 0.910 124 T HN 0.419 nan 8.240 nan 0.000 0.513 125 R N 0.239 120.634 120.500 -0.176 0.000 2.334 125 R HA 0.305 4.645 4.340 -0.000 0.000 0.216 125 R C 0.038 176.239 176.300 -0.165 0.000 0.905 125 R CA -0.255 55.739 56.100 -0.177 0.000 1.064 125 R CB 0.178 30.329 30.300 -0.249 0.000 1.046 125 R HN 0.379 nan 8.270 nan 0.000 0.508 126 I N 2.084 122.560 120.570 -0.157 0.000 2.588 126 I HA -0.024 4.146 4.170 -0.000 0.000 0.283 126 I C 1.270 177.367 176.117 -0.034 0.000 1.119 126 I CA 0.266 61.520 61.300 -0.078 0.000 1.419 126 I CB 1.046 39.020 38.000 -0.044 0.000 1.394 126 I HN -0.095 nan 8.210 nan 0.000 0.562 127 K N 4.560 124.953 120.400 -0.011 0.000 2.166 127 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 127 K C 0.518 177.118 176.600 0.001 0.000 1.052 127 K CA 0.547 56.832 56.287 -0.003 0.000 0.969 127 K CB 0.042 32.545 32.500 0.005 0.000 0.761 127 K HN 0.467 nan 8.250 nan 0.000 0.459 128 K N 1.841 122.246 120.400 0.008 0.000 2.380 128 K HA 0.071 4.391 4.320 -0.000 0.000 0.267 128 K C -2.439 174.159 176.600 -0.003 0.000 0.990 128 K CA -1.471 54.819 56.287 0.004 0.000 0.946 128 K CB -0.092 32.418 32.500 0.017 0.000 0.937 128 K HN -0.124 nan 8.250 nan 0.000 0.491 129 P HA 0.053 nan 4.420 nan 0.000 0.271 129 P C -1.120 176.165 177.300 -0.025 0.000 1.218 129 P CA -0.250 62.838 63.100 -0.020 0.000 0.780 129 P CB 0.717 32.400 31.700 -0.029 0.000 0.901 130 V N 4.331 124.232 119.914 -0.023 0.000 2.577 130 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 130 V C -0.011 176.062 176.094 -0.035 0.000 1.042 130 V CA -0.416 61.873 62.300 -0.018 0.000 0.872 130 V CB 1.628 33.458 31.823 0.011 0.000 0.998 130 V HN 0.389 nan 8.190 nan 0.000 0.423 131 I N 3.723 124.257 120.570 -0.059 0.000 2.377 131 I HA 0.693 4.863 4.170 -0.000 0.000 0.293 131 I C 0.519 176.618 176.117 -0.031 0.000 0.987 131 I CA -0.554 60.683 61.300 -0.105 0.000 1.185 131 I CB 1.871 39.744 38.000 -0.211 0.000 1.341 131 I HN 0.690 nan 8.210 nan 0.000 0.455 132 A N 5.313 128.126 122.820 -0.012 0.000 2.289 132 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 132 A C 0.043 177.656 177.584 0.048 0.000 1.208 132 A CA -0.446 51.628 52.037 0.063 0.000 0.845 132 A CB 0.572 19.545 19.000 -0.045 0.000 1.125 132 A HN 0.801 nan 8.150 nan 0.000 0.517 133 A N 3.179 126.088 122.820 0.148 0.000 2.341 133 A HA 0.563 4.883 4.320 -0.000 0.000 0.326 133 A C -0.458 177.229 177.584 0.170 0.000 1.402 133 A CA -0.342 51.793 52.037 0.164 0.000 0.957 133 A CB 0.125 19.217 19.000 0.154 0.000 1.151 133 A HN 0.846 nan 8.150 nan 0.000 0.533 134 V N 4.730 124.676 119.914 0.053 0.000 2.333 134 V HA 0.252 4.372 4.120 -0.000 0.000 0.274 134 V C -0.214 175.889 176.094 0.016 0.000 1.028 134 V CA -0.700 61.552 62.300 -0.080 0.000 0.851 134 V CB 0.932 32.544 31.823 -0.352 0.000 1.000 134 V HN 0.851 nan 8.190 nan 0.000 0.456 135 N N 3.052 121.804 118.700 0.087 0.000 2.417 135 N HA 0.683 5.423 4.740 -0.000 0.000 0.300 135 N C 0.569 176.062 175.510 -0.028 0.000 1.102 135 N CA 0.925 53.989 53.050 0.023 0.000 0.886 135 N CB 2.059 40.574 38.487 0.046 0.000 1.203 135 N HN 0.913 nan 8.380 nan 0.000 0.496 136 G N 0.810 109.538 108.800 -0.120 0.000 2.564 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 136 G C -0.772 173.989 174.900 -0.232 0.000 1.242 136 G CA -0.047 44.919 45.100 -0.223 0.000 0.951 136 G HN 0.496 nan 8.290 nan 0.000 0.564 137 Y N 1.060 121.323 120.300 -0.063 0.000 2.425 137 Y HA 0.455 5.005 4.550 -0.000 0.000 0.331 137 Y C 1.062 176.926 175.900 -0.060 0.000 1.157 137 Y CA 0.419 58.469 58.100 -0.083 0.000 1.372 137 Y CB 1.267 39.716 38.460 -0.020 0.000 1.253 137 Y HN 1.117 nan 8.280 nan 0.000 0.536 138 A N 5.805 128.636 122.820 0.019 0.000 2.702 138 A HA 0.681 5.001 4.320 -0.000 0.000 0.305 138 A C -1.340 176.312 177.584 0.113 0.000 1.213 138 A CA -0.561 51.516 52.037 0.067 0.000 0.745 138 A CB -0.157 18.702 19.000 -0.235 0.000 1.161 138 A HN 0.721 nan 8.150 nan 0.000 0.445 139 L N 1.960 123.271 121.223 0.146 0.000 2.386 139 L HA 0.788 5.128 4.340 -0.000 0.000 0.271 139 L C 1.105 178.046 176.870 0.118 0.000 0.993 139 L CA -0.059 54.846 54.840 0.109 0.000 0.819 139 L CB 1.834 43.913 42.059 0.033 0.000 1.294 139 L HN 1.108 nan 8.230 nan 0.000 0.414 140 G N 2.042 110.906 108.800 0.107 0.000 2.556 140 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.283 140 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.283 140 G C 0.870 175.855 174.900 0.142 0.000 1.177 140 G CA 0.338 45.490 45.100 0.088 0.000 0.978 140 G HN 1.015 nan 8.290 nan 0.000 0.554 141 G N 0.451 109.358 108.800 0.180 0.000 2.507 141 G HA2 0.124 4.084 3.960 -0.000 0.000 0.221 141 G HA3 0.124 4.084 3.960 -0.000 0.000 0.221 141 G C 1.856 176.986 174.900 0.383 0.000 1.119 141 G CA 2.276 47.603 45.100 0.378 0.000 0.751 141 G HN 1.833 nan 8.290 nan 0.000 0.574 142 G N -0.280 108.692 108.800 0.286 0.000 2.394 142 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 142 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 142 G C 1.939 177.062 174.900 0.371 0.000 1.176 142 G CA 1.248 46.548 45.100 0.334 0.000 0.786 142 G HN 0.481 nan 8.290 nan 0.000 0.533 143 C N 0.660 120.122 119.300 0.270 0.000 2.429 143 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 143 C C 2.819 177.933 174.990 0.207 0.000 1.262 143 C CA 1.565 60.738 59.018 0.259 0.000 1.733 143 C CB -0.933 26.949 27.740 0.236 0.000 2.010 143 C HN 0.617 nan 8.230 nan 0.000 0.483 144 E N -0.021 120.302 120.200 0.205 0.000 2.077 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 144 E C 1.937 178.658 176.600 0.202 0.000 0.989 144 E CA 1.414 57.921 56.400 0.179 0.000 0.800 144 E CB -0.334 29.480 29.700 0.190 0.000 0.746 144 E HN 0.605 nan 8.360 nan 0.000 0.452 145 L N 0.920 122.310 121.223 0.278 0.000 2.046 145 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 145 L C 2.175 179.194 176.870 0.249 0.000 1.077 145 L CA 2.041 57.039 54.840 0.264 0.000 0.747 145 L CB -0.624 41.598 42.059 0.272 0.000 0.896 145 L HN 0.041 nan 8.230 nan 0.000 0.432 146 A N -0.668 122.296 122.820 0.240 0.000 1.898 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 146 A C 2.245 179.846 177.584 0.027 0.000 1.181 146 A CA 2.000 54.060 52.037 0.038 0.000 0.620 146 A CB -0.572 18.303 19.000 -0.209 0.000 0.819 146 A HN 0.546 nan 8.150 nan 0.000 0.442 147 M N -1.302 118.319 119.600 0.035 0.000 2.374 147 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 147 M C 2.027 178.312 176.300 -0.024 0.000 1.067 147 M CA 1.070 56.355 55.300 -0.024 0.000 1.103 147 M CB -0.349 32.227 32.600 -0.040 0.000 1.402 147 M HN 0.394 nan 8.290 nan 0.000 0.444 148 M N -0.751 118.863 119.600 0.024 0.000 2.492 148 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 148 M C 0.783 177.091 176.300 0.014 0.000 1.090 148 M CA 0.148 55.459 55.300 0.017 0.000 1.110 148 M CB -0.219 32.415 32.600 0.057 0.000 1.407 148 M HN 0.269 nan 8.290 nan 0.000 0.470 149 C N 1.223 120.538 119.300 0.025 0.000 2.639 149 C HA 0.002 4.462 4.460 -0.000 0.000 0.360 149 C C 1.777 176.763 174.990 -0.008 0.000 1.351 149 C CA -0.858 58.170 59.018 0.016 0.000 2.408 149 C CB 0.321 28.078 27.740 0.029 0.000 2.517 149 C HN 0.510 nan 8.230 nan 0.000 0.696 150 D N 0.154 120.548 120.400 -0.010 0.000 2.183 150 D HA 0.077 4.717 4.640 -0.000 0.000 0.203 150 D C 0.308 176.600 176.300 -0.014 0.000 0.969 150 D CA 1.479 55.475 54.000 -0.007 0.000 0.842 150 D CB 0.205 41.001 40.800 -0.006 0.000 0.957 150 D HN 0.488 nan 8.370 nan 0.000 0.484 151 I N 0.542 121.089 120.570 -0.038 0.000 2.686 151 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 151 I C -0.783 175.303 176.117 -0.053 0.000 1.114 151 I CA -0.728 60.543 61.300 -0.048 0.000 1.038 151 I CB 3.054 40.986 38.000 -0.114 0.000 1.238 151 I HN -0.321 nan 8.210 nan 0.000 0.420 152 I N 5.039 125.614 120.570 0.009 0.000 2.436 152 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 152 I C -1.264 175.016 176.117 0.272 0.000 1.010 152 I CA -0.780 60.553 61.300 0.055 0.000 1.098 152 I CB 1.546 39.550 38.000 0.007 0.000 1.266 152 I HN 0.317 nan 8.210 nan 0.000 0.434 153 Y N 4.053 124.402 120.300 0.082 0.000 2.342 153 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 153 Y C 0.374 176.367 175.900 0.154 0.000 1.067 153 Y CA -1.584 56.608 58.100 0.153 0.000 1.128 153 Y CB 1.986 40.583 38.460 0.229 0.000 1.200 153 Y HN 0.552 nan 8.280 nan 0.000 0.464 154 A N 2.090 125.080 122.820 0.284 0.000 2.342 154 A HA 0.733 5.053 4.320 -0.000 0.000 0.323 154 A C 0.344 178.030 177.584 0.168 0.000 1.125 154 A CA -0.277 51.896 52.037 0.227 0.000 0.785 154 A CB 0.618 19.783 19.000 0.276 0.000 1.221 154 A HN 0.852 nan 8.150 nan 0.000 0.463 155 G N 0.132 109.008 108.800 0.127 0.000 2.636 155 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 155 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 155 G C 0.459 175.388 174.900 0.048 0.000 1.216 155 G CA -0.026 45.132 45.100 0.096 0.000 0.854 155 G HN 0.873 nan 8.290 nan 0.000 0.572 156 E N -0.425 119.795 120.200 0.034 0.000 2.204 156 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 156 E C 1.481 178.073 176.600 -0.012 0.000 0.990 156 E CA 0.899 57.303 56.400 0.007 0.000 0.821 156 E CB 0.142 29.844 29.700 0.004 0.000 0.750 156 E HN 0.322 nan 8.360 nan 0.000 0.477 157 K N -0.161 120.220 120.400 -0.032 0.000 2.498 157 K HA 0.271 4.591 4.320 -0.000 0.000 0.207 157 K C -0.239 176.290 176.600 -0.119 0.000 1.033 157 K CA -0.132 56.113 56.287 -0.070 0.000 1.138 157 K CB 1.195 33.644 32.500 -0.085 0.000 0.860 157 K HN -0.003 nan 8.250 nan 0.000 0.490 158 A N 1.333 124.095 122.820 -0.096 0.000 2.366 158 A HA 0.245 4.565 4.320 -0.000 0.000 0.249 158 A C -0.178 177.278 177.584 -0.213 0.000 1.084 158 A CA 0.139 52.057 52.037 -0.198 0.000 0.794 158 A CB 0.486 19.372 19.000 -0.191 0.000 1.034 158 A HN 0.291 nan 8.150 nan 0.000 0.491 159 Q N -0.479 119.106 119.800 -0.359 0.000 2.315 159 Q HA 0.564 4.904 4.340 -0.000 0.000 0.273 159 Q C -1.936 173.852 176.000 -0.352 0.000 1.053 159 Q CA -0.226 55.468 55.803 -0.181 0.000 0.817 159 Q CB 2.254 30.968 28.738 -0.041 0.000 1.326 159 Q HN 0.659 nan 8.270 nan 0.000 0.423 160 F N -0.086 119.900 119.950 0.059 0.000 2.522 160 F HA 0.887 5.414 4.527 -0.000 0.000 0.324 160 F C 0.694 176.530 175.800 0.060 0.000 1.077 160 F CA -0.459 57.573 58.000 0.052 0.000 0.944 160 F CB 2.523 41.530 39.000 0.012 0.000 1.175 160 F HN 0.587 nan 8.300 nan 0.000 0.468 161 G N 1.011 109.951 108.800 0.233 0.000 2.523 161 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 161 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 161 G C -2.202 172.765 174.900 0.112 0.000 1.450 161 G CA -0.778 44.409 45.100 0.146 0.000 0.790 161 G HN 0.282 nan 8.290 nan 0.000 0.496 162 Q N 0.679 120.523 119.800 0.074 0.000 2.674 162 Q HA 0.290 4.630 4.340 -0.000 0.000 0.249 162 Q C -2.229 173.789 176.000 0.030 0.000 1.011 162 Q CA -1.598 54.236 55.803 0.051 0.000 0.734 162 Q CB 2.693 31.455 28.738 0.039 0.000 1.201 162 Q HN 0.438 nan 8.270 nan 0.000 0.498 163 P HA 0.102 nan 4.420 nan 0.000 0.261 163 P C 0.469 177.769 177.300 -0.000 0.000 1.352 163 P CA 0.094 63.199 63.100 0.007 0.000 0.891 163 P CB 0.720 32.417 31.700 -0.005 0.000 1.383 164 E N 0.450 120.649 120.200 -0.001 0.000 2.114 164 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 164 E C 1.711 178.305 176.600 -0.009 0.000 1.008 164 E CA 1.135 57.529 56.400 -0.010 0.000 0.810 164 E CB -0.958 28.732 29.700 -0.017 0.000 0.739 164 E HN 0.196 nan 8.360 nan 0.000 0.456 165 I N 0.223 120.791 120.570 -0.004 0.000 2.454 165 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 165 I C 1.487 177.602 176.117 -0.003 0.000 1.156 165 I CA 1.139 62.437 61.300 -0.003 0.000 1.433 165 I CB 0.067 38.067 38.000 0.000 0.000 1.082 165 I HN 0.090 nan 8.210 nan 0.000 0.432 166 L N -0.487 120.734 121.223 -0.004 0.000 2.376 166 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 166 L C 1.690 178.556 176.870 -0.007 0.000 1.133 166 L CA 0.659 55.496 54.840 -0.005 0.000 0.816 166 L CB -0.445 41.611 42.059 -0.006 0.000 0.933 166 L HN 0.243 nan 8.230 nan 0.000 0.449 167 L N -0.637 120.582 121.223 -0.008 0.000 2.667 167 L HA 0.321 4.661 4.340 -0.000 0.000 0.232 167 L C 1.276 178.143 176.870 -0.007 0.000 1.138 167 L CA 0.211 55.046 54.840 -0.008 0.000 0.921 167 L CB -0.101 41.951 42.059 -0.012 0.000 1.180 167 L HN 0.322 nan 8.230 nan 0.000 0.487 168 G N 0.671 109.468 108.800 -0.005 0.000 2.176 168 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 168 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 168 G C 0.162 175.059 174.900 -0.004 0.000 1.024 168 G CA 0.628 45.726 45.100 -0.004 0.000 0.755 168 G HN 0.357 nan 8.290 nan 0.000 0.507 169 T N -1.037 113.511 114.554 -0.009 0.000 2.716 169 T HA 0.780 5.130 4.350 -0.000 0.000 0.286 169 T C 0.035 174.726 174.700 -0.015 0.000 1.052 169 T CA -0.078 62.015 62.100 -0.012 0.000 1.024 169 T CB 1.466 70.321 68.868 -0.021 0.000 1.349 169 T HN 1.245 nan 8.240 nan 0.000 0.525 170 I N -0.675 119.882 120.570 -0.022 0.000 3.067 170 I HA 0.788 4.958 4.170 -0.000 0.000 0.312 170 I C -2.814 173.278 176.117 -0.041 0.000 1.073 170 I CA -3.183 58.103 61.300 -0.023 0.000 1.016 170 I CB 1.772 39.763 38.000 -0.016 0.000 1.227 170 I HN 0.349 nan 8.210 nan 0.000 0.456 171 P HA 0.156 nan 4.420 nan 0.000 0.265 171 P C 0.271 177.524 177.300 -0.078 0.000 1.193 171 P CA 0.112 63.181 63.100 -0.051 0.000 0.765 171 P CB 0.655 32.341 31.700 -0.025 0.000 0.823 172 G N 1.620 110.339 108.800 -0.135 0.000 3.519 172 G HA2 0.387 4.347 3.960 -0.000 0.000 0.269 172 G HA3 0.387 4.347 3.960 -0.000 0.000 0.269 172 G C 0.405 175.188 174.900 -0.195 0.000 1.028 172 G CA 0.147 45.142 45.100 -0.174 0.000 0.809 172 G HN 0.605 nan 8.290 nan 0.000 0.521 173 A N -0.421 122.319 122.820 -0.133 0.000 3.045 173 A HA 0.593 4.913 4.320 -0.000 0.000 0.244 173 A C 1.199 178.786 177.584 0.004 0.000 0.917 173 A CA 0.586 52.587 52.037 -0.061 0.000 1.075 173 A CB -0.354 18.637 19.000 -0.014 0.000 1.202 173 A HN 1.437 nan 8.150 nan 0.000 0.486 174 G N -1.073 107.715 108.800 -0.020 0.000 2.176 174 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.232 174 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.232 174 G C 1.337 176.226 174.900 -0.018 0.000 0.986 174 G CA 0.542 45.631 45.100 -0.019 0.000 0.643 174 G HN 1.586 nan 8.290 nan 0.000 0.522 175 G N 0.299 109.095 108.800 -0.008 0.000 2.501 175 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 175 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 175 G C 1.621 176.514 174.900 -0.012 0.000 1.114 175 G CA 2.283 47.382 45.100 -0.001 0.000 0.757 175 G HN 1.515 nan 8.290 nan 0.000 0.559 176 T N -3.836 110.707 114.554 -0.019 0.000 3.069 176 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 176 T C 1.862 176.549 174.700 -0.022 0.000 1.053 176 T CA 0.249 62.340 62.100 -0.016 0.000 0.964 176 T CB 0.388 69.248 68.868 -0.013 0.000 1.005 176 T HN 0.147 nan 8.240 nan 0.000 0.532 177 Q N 1.144 120.924 119.800 -0.033 0.000 2.499 177 Q HA 0.336 4.676 4.340 -0.000 0.000 0.213 177 Q C 2.416 178.368 176.000 -0.079 0.000 0.929 177 Q CA 0.447 56.224 55.803 -0.043 0.000 0.904 177 Q CB 0.014 28.726 28.738 -0.042 0.000 1.052 177 Q HN 0.438 nan 8.270 nan 0.000 0.589 178 R N 0.562 121.001 120.500 -0.101 0.000 2.090 178 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 178 R C 2.310 178.532 176.300 -0.129 0.000 1.110 178 R CA 0.675 56.676 56.100 -0.164 0.000 0.973 178 R CB -0.234 29.973 30.300 -0.156 0.000 0.869 178 R HN 0.064 nan 8.270 nan 0.000 0.440 179 L N 0.740 121.916 121.223 -0.079 0.000 2.017 179 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 179 L C 1.900 178.737 176.870 -0.055 0.000 1.073 179 L CA 1.976 56.776 54.840 -0.066 0.000 0.745 179 L CB -0.706 41.332 42.059 -0.035 0.000 0.894 179 L HN 0.047 nan 8.230 nan 0.000 0.432 180 T N -0.425 114.105 114.554 -0.040 0.000 2.720 180 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 180 T C 1.991 176.681 174.700 -0.016 0.000 1.037 180 T CA 1.747 63.834 62.100 -0.022 0.000 1.144 180 T CB -0.257 68.604 68.868 -0.013 0.000 0.864 180 T HN 0.340 nan 8.240 nan 0.000 0.444 181 R N 0.631 121.114 120.500 -0.029 0.000 2.148 181 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 181 R C 2.629 178.940 176.300 0.018 0.000 1.103 181 R CA 1.017 57.125 56.100 0.015 0.000 0.983 181 R CB -0.223 30.064 30.300 -0.020 0.000 0.874 181 R HN 0.364 nan 8.270 nan 0.000 0.451 182 A N 0.400 123.195 122.820 -0.041 0.000 1.903 182 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 182 A C 2.016 179.582 177.584 -0.030 0.000 1.185 182 A CA 1.151 53.166 52.037 -0.036 0.000 0.628 182 A CB -0.006 18.939 19.000 -0.091 0.000 0.830 182 A HN 0.216 nan 8.150 nan 0.000 0.446 183 V N -3.837 116.055 119.914 -0.037 0.000 3.621 183 V HA 0.562 4.682 4.120 -0.000 0.000 0.285 183 V C 0.887 176.971 176.094 -0.017 0.000 1.346 183 V CA 0.369 62.649 62.300 -0.034 0.000 1.104 183 V CB -0.983 30.812 31.823 -0.047 0.000 0.913 183 V HN 1.714 nan 8.190 nan 0.000 0.432 184 G N 0.854 109.650 108.800 -0.007 0.000 2.712 184 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 184 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 184 G C 0.161 175.060 174.900 -0.002 0.000 1.321 184 G CA 0.194 45.294 45.100 -0.001 0.000 0.813 184 G HN 0.498 nan 8.290 nan 0.000 0.599 185 K N 0.011 120.411 120.400 0.001 0.000 2.026 185 K HA -0.045 4.275 4.320 -0.000 0.000 0.208 185 K C 2.830 179.430 176.600 0.000 0.000 1.048 185 K CA 2.112 58.400 56.287 0.001 0.000 0.929 185 K CB -0.372 32.130 32.500 0.003 0.000 0.713 185 K HN 0.554 nan 8.250 nan 0.000 0.439 186 S N 0.691 116.391 115.700 0.000 0.000 2.353 186 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 186 S C 1.890 176.490 174.600 0.001 0.000 1.035 186 S CA 1.419 59.619 58.200 0.001 0.000 1.025 186 S CB -0.322 62.878 63.200 0.000 0.000 0.902 186 S HN 0.366 nan 8.310 nan 0.000 0.440 187 L N 1.497 122.719 121.223 -0.001 0.000 2.093 187 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 187 L C 2.386 179.256 176.870 0.000 0.000 1.085 187 L CA 1.873 56.713 54.840 -0.001 0.000 0.755 187 L CB -1.094 40.962 42.059 -0.005 0.000 0.904 187 L HN 0.319 nan 8.230 nan 0.000 0.435 188 A N -0.833 121.986 122.820 -0.003 0.000 1.902 188 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 188 A C 2.219 179.804 177.584 0.002 0.000 1.181 188 A CA 1.929 53.964 52.037 -0.003 0.000 0.623 188 A CB -0.491 18.504 19.000 -0.008 0.000 0.818 188 A HN 0.433 nan 8.150 nan 0.000 0.443 189 M N -0.724 118.877 119.600 0.002 0.000 2.117 189 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 189 M C 2.093 178.397 176.300 0.006 0.000 1.065 189 M CA 1.896 57.198 55.300 0.003 0.000 1.114 189 M CB -1.145 31.457 32.600 0.003 0.000 1.361 189 M HN 0.712 nan 8.290 nan 0.000 0.408 190 E N 0.165 120.369 120.200 0.007 0.000 2.077 190 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 190 E C 2.022 178.630 176.600 0.014 0.000 0.989 190 E CA 1.207 57.613 56.400 0.010 0.000 0.800 190 E CB 0.046 29.752 29.700 0.010 0.000 0.746 190 E HN 0.441 nan 8.360 nan 0.000 0.452 191 M N -0.107 119.502 119.600 0.016 0.000 2.132 191 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 191 M C 2.286 178.598 176.300 0.021 0.000 1.065 191 M CA 1.004 56.319 55.300 0.024 0.000 1.122 191 M CB 0.068 32.686 32.600 0.031 0.000 1.365 191 M HN 0.060 nan 8.290 nan 0.000 0.411 192 V N 0.512 120.435 119.914 0.014 0.000 2.427 192 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 192 V C 2.094 178.193 176.094 0.008 0.000 1.051 192 V CA 1.423 63.730 62.300 0.011 0.000 1.048 192 V CB -0.507 31.319 31.823 0.005 0.000 0.666 192 V HN 0.472 nan 8.190 nan 0.000 0.456 193 L N 0.105 121.332 121.223 0.008 0.000 2.375 193 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 193 L C 2.401 179.275 176.870 0.007 0.000 1.108 193 L CA 1.470 56.314 54.840 0.006 0.000 0.830 193 L CB -0.505 41.557 42.059 0.005 0.000 0.959 193 L HN 0.558 nan 8.230 nan 0.000 0.457 194 T N -5.200 109.360 114.554 0.011 0.000 3.000 194 T HA 0.255 4.605 4.350 -0.000 0.000 0.248 194 T C 1.532 176.240 174.700 0.014 0.000 1.034 194 T CA 0.645 62.752 62.100 0.012 0.000 1.060 194 T CB 0.860 69.737 68.868 0.014 0.000 0.983 194 T HN 0.309 nan 8.240 nan 0.000 0.482 195 G N 1.563 110.374 108.800 0.018 0.000 2.175 195 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 195 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 195 G C -0.375 174.542 174.900 0.029 0.000 0.982 195 G CA -0.008 45.103 45.100 0.020 0.000 0.641 195 G HN 0.591 nan 8.290 nan 0.000 0.527 196 D N 0.827 121.246 120.400 0.032 0.000 2.414 196 D HA 0.404 5.044 4.640 -0.000 0.000 0.242 196 D C 1.215 177.550 176.300 0.059 0.000 1.129 196 D CA 0.153 54.177 54.000 0.041 0.000 0.885 196 D CB 0.516 41.338 40.800 0.035 0.000 1.198 196 D HN 0.422 nan 8.370 nan 0.000 0.437 197 R N 0.975 121.518 120.500 0.073 0.000 2.560 197 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 197 R C 0.339 176.699 176.300 0.100 0.000 1.074 197 R CA -0.587 55.574 56.100 0.101 0.000 1.140 197 R CB 0.829 31.200 30.300 0.119 0.000 1.073 197 R HN 0.498 nan 8.270 nan 0.000 0.527 198 I N -2.435 118.216 120.570 0.135 0.000 2.957 198 I HA 0.507 4.677 4.170 -0.000 0.000 0.310 198 I C 0.017 176.226 176.117 0.153 0.000 1.063 198 I CA -1.019 60.354 61.300 0.121 0.000 1.033 198 I CB 2.208 40.273 38.000 0.107 0.000 1.230 198 I HN 0.590 nan 8.210 nan 0.000 0.447 199 S N 2.680 118.448 115.700 0.113 0.000 2.669 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 199 S C 1.147 175.842 174.600 0.159 0.000 1.225 199 S CA -0.111 58.152 58.200 0.104 0.000 0.991 199 S CB 1.588 64.820 63.200 0.053 0.000 0.987 199 S HN 0.997 nan 8.310 nan 0.000 0.552 200 A N 0.744 123.649 122.820 0.142 0.000 1.908 200 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 200 A C 2.319 179.953 177.584 0.084 0.000 1.181 200 A CA 1.648 53.792 52.037 0.179 0.000 0.627 200 A CB -1.155 17.913 19.000 0.114 0.000 0.818 200 A HN 0.908 nan 8.150 nan 0.000 0.445 201 Q N -0.508 119.315 119.800 0.039 0.000 2.084 201 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 201 Q C 1.385 177.386 176.000 0.001 0.000 0.978 201 Q CA 1.447 57.252 55.803 0.004 0.000 0.844 201 Q CB -0.257 28.478 28.738 -0.004 0.000 0.898 201 Q HN 0.636 nan 8.270 nan 0.000 0.426 202 D N 0.426 120.838 120.400 0.020 0.000 2.144 202 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 202 D C 1.723 178.011 176.300 -0.019 0.000 0.978 202 D CA 1.136 55.140 54.000 0.006 0.000 0.833 202 D CB -0.029 40.786 40.800 0.024 0.000 0.961 202 D HN 0.222 nan 8.370 nan 0.000 0.470 203 A N 1.049 123.856 122.820 -0.022 0.000 1.969 203 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 203 A C 2.106 179.612 177.584 -0.130 0.000 1.169 203 A CA 1.604 53.561 52.037 -0.133 0.000 0.635 203 A CB -0.324 18.527 19.000 -0.249 0.000 0.810 203 A HN 0.180 nan 8.150 nan 0.000 0.445 204 K N -0.357 119.999 120.400 -0.073 0.000 2.076 204 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 204 K C 2.237 178.801 176.600 -0.061 0.000 1.051 204 K CA 1.341 57.585 56.287 -0.071 0.000 0.949 204 K CB -0.257 32.204 32.500 -0.065 0.000 0.726 204 K HN 0.539 nan 8.250 nan 0.000 0.443 205 Q N 0.029 119.800 119.800 -0.048 0.000 2.135 205 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 205 Q C 1.554 177.531 176.000 -0.039 0.000 0.981 205 Q CA 1.639 57.419 55.803 -0.039 0.000 0.856 205 Q CB -0.174 28.547 28.738 -0.029 0.000 0.902 205 Q HN 0.438 nan 8.270 nan 0.000 0.425 206 A N -0.536 122.255 122.820 -0.048 0.000 2.208 206 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 206 A C 1.511 179.063 177.584 -0.053 0.000 1.161 206 A CA 0.836 52.845 52.037 -0.047 0.000 0.782 206 A CB -0.324 18.643 19.000 -0.053 0.000 0.816 206 A HN 0.683 nan 8.150 nan 0.000 0.477 207 G N -1.478 107.285 108.800 -0.062 0.000 2.159 207 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.256 207 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.256 207 G C 0.761 175.611 174.900 -0.083 0.000 0.977 207 G CA 0.590 45.658 45.100 -0.053 0.000 0.652 207 G HN 0.838 nan 8.290 nan 0.000 0.531 208 L N 0.524 121.661 121.223 -0.143 0.000 2.109 208 L HA 0.473 4.813 4.340 -0.000 0.000 0.207 208 L C 1.615 178.339 176.870 -0.244 0.000 1.086 208 L CA 2.103 56.810 54.840 -0.222 0.000 0.760 208 L CB 0.065 41.912 42.059 -0.352 0.000 0.910 208 L HN 0.925 nan 8.230 nan 0.000 0.437 209 V N -3.026 116.759 119.914 -0.215 0.000 2.919 209 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 209 V C 0.704 176.780 176.094 -0.030 0.000 1.077 209 V CA 0.121 62.355 62.300 -0.110 0.000 0.977 209 V CB 1.491 33.265 31.823 -0.082 0.000 1.039 209 V HN 0.235 nan 8.190 nan 0.000 0.441 210 S N 0.344 116.078 115.700 0.057 0.000 2.526 210 S HA 0.448 4.918 4.470 -0.000 0.000 0.220 210 S C 0.388 174.975 174.600 -0.021 0.000 1.017 210 S CA -0.376 57.852 58.200 0.048 0.000 0.930 210 S CB 0.016 63.273 63.200 0.095 0.000 0.856 210 S HN 0.787 nan 8.310 nan 0.000 0.497 211 K N 0.739 121.081 120.400 -0.098 0.000 2.536 211 K HA 0.567 4.887 4.320 -0.000 0.000 0.269 211 K C -1.468 174.891 176.600 -0.402 0.000 0.965 211 K CA -0.449 55.589 56.287 -0.415 0.000 0.860 211 K CB 1.889 33.856 32.500 -0.888 0.000 1.423 211 K HN 0.182 nan 8.250 nan 0.000 0.438 212 I N 1.607 121.852 120.570 -0.542 0.000 2.509 212 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 212 I C -0.869 174.877 176.117 -0.619 0.000 1.020 212 I CA -0.801 60.278 61.300 -0.368 0.000 1.088 212 I CB 1.035 38.915 38.000 -0.200 0.000 1.267 212 I HN 0.343 nan 8.210 nan 0.000 0.430 213 F N 4.695 124.603 119.950 -0.071 0.000 2.620 213 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 213 F C -2.367 173.418 175.800 -0.024 0.000 1.069 213 F CA -2.390 55.577 58.000 -0.056 0.000 0.953 213 F CB 1.432 40.400 39.000 -0.053 0.000 1.322 213 F HN 0.151 nan 8.300 nan 0.000 0.479 214 P HA -0.009 nan 4.420 nan 0.000 0.266 214 P C 0.824 178.185 177.300 0.102 0.000 1.193 214 P CA 0.307 63.474 63.100 0.113 0.000 0.770 214 P CB 0.568 32.326 31.700 0.096 0.000 0.836 215 V N 2.812 122.762 119.914 0.061 0.000 2.469 215 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 215 V C 1.998 178.118 176.094 0.044 0.000 1.064 215 V CA 2.170 64.498 62.300 0.048 0.000 1.066 215 V CB -1.032 30.804 31.823 0.021 0.000 0.667 215 V HN 0.705 nan 8.190 nan 0.000 0.461 216 E N 0.245 120.468 120.200 0.038 0.000 2.340 216 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 216 E C 1.764 178.374 176.600 0.016 0.000 0.996 216 E CA 1.244 57.658 56.400 0.024 0.000 0.869 216 E CB -0.401 29.310 29.700 0.019 0.000 0.835 216 E HN 0.707 nan 8.360 nan 0.000 0.493 217 T N -0.926 113.639 114.554 0.019 0.000 3.069 217 T HA 0.146 4.496 4.350 -0.000 0.000 0.252 217 T C 1.689 176.339 174.700 -0.083 0.000 1.053 217 T CA -0.080 62.004 62.100 -0.027 0.000 0.964 217 T CB 0.013 68.863 68.868 -0.029 0.000 1.005 217 T HN 0.011 nan 8.240 nan 0.000 0.532 218 L N 2.299 123.519 121.223 -0.005 0.000 1.971 218 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 218 L C 2.417 179.272 176.870 -0.024 0.000 1.072 218 L CA 1.785 56.636 54.840 0.018 0.000 0.758 218 L CB -0.988 41.143 42.059 0.119 0.000 0.889 218 L HN 0.177 nan 8.230 nan 0.000 0.433 219 V N 0.235 120.153 119.914 0.007 0.000 2.332 219 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 219 V C 2.635 178.705 176.094 -0.042 0.000 1.055 219 V CA 2.104 64.407 62.300 0.005 0.000 1.038 219 V CB -0.976 30.858 31.823 0.019 0.000 0.651 219 V HN 0.699 nan 8.190 nan 0.000 0.450 220 E N 0.200 120.360 120.200 -0.068 0.000 2.072 220 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 220 E C 2.120 178.638 176.600 -0.138 0.000 0.985 220 E CA 1.341 57.691 56.400 -0.083 0.000 0.801 220 E CB -0.102 29.558 29.700 -0.066 0.000 0.750 220 E HN 0.631 nan 8.360 nan 0.000 0.452 221 E N 0.452 120.487 120.200 -0.275 0.000 2.160 221 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 221 E C 1.982 178.499 176.600 -0.137 0.000 0.991 221 E CA 1.003 57.141 56.400 -0.437 0.000 0.810 221 E CB -0.199 28.674 29.700 -1.379 0.000 0.742 221 E HN 0.406 nan 8.360 nan 0.000 0.466 222 A N 1.287 124.094 122.820 -0.021 0.000 1.930 222 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 222 A C 2.285 179.835 177.584 -0.057 0.000 1.175 222 A CA 0.821 52.866 52.037 0.014 0.000 0.627 222 A CB -0.559 18.437 19.000 -0.007 0.000 0.815 222 A HN 0.142 nan 8.150 nan 0.000 0.443 223 I N -0.640 119.898 120.570 -0.054 0.000 2.286 223 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 223 I C 2.718 178.808 176.117 -0.044 0.000 1.115 223 I CA 1.412 62.678 61.300 -0.057 0.000 1.392 223 I CB -0.245 37.723 38.000 -0.052 0.000 1.065 223 I HN 0.448 nan 8.210 nan 0.000 0.418 224 Q N -0.788 118.992 119.800 -0.033 0.000 2.245 224 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 224 Q C 2.455 178.465 176.000 0.017 0.000 0.955 224 Q CA 1.319 57.115 55.803 -0.012 0.000 0.870 224 Q CB -0.098 28.632 28.738 -0.014 0.000 0.945 224 Q HN 0.647 nan 8.270 nan 0.000 0.461 225 C N 0.031 119.354 119.300 0.038 0.000 2.466 225 C HA 0.067 4.527 4.460 -0.000 0.000 0.278 225 C C 2.747 177.728 174.990 -0.016 0.000 1.288 225 C CA 0.929 59.982 59.018 0.059 0.000 1.722 225 C CB -0.823 26.992 27.740 0.125 0.000 2.017 225 C HN 0.559 nan 8.230 nan 0.000 0.488 226 A N 0.106 122.892 122.820 -0.058 0.000 1.902 226 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 226 A C 2.242 179.802 177.584 -0.041 0.000 1.181 226 A CA 1.952 53.949 52.037 -0.067 0.000 0.623 226 A CB -0.915 18.032 19.000 -0.088 0.000 0.818 226 A HN 0.816 nan 8.150 nan 0.000 0.443 227 E N -0.111 120.071 120.200 -0.030 0.000 2.150 227 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 227 E C 1.886 178.489 176.600 0.005 0.000 0.985 227 E CA 1.162 57.553 56.400 -0.015 0.000 0.814 227 E CB -0.098 29.594 29.700 -0.013 0.000 0.752 227 E HN 0.615 nan 8.360 nan 0.000 0.466 228 K N 0.196 120.605 120.400 0.014 0.000 2.097 228 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 228 K C 2.112 178.729 176.600 0.027 0.000 1.049 228 K CA 1.218 57.523 56.287 0.031 0.000 0.933 228 K CB -0.025 32.500 32.500 0.042 0.000 0.717 228 K HN 0.245 nan 8.250 nan 0.000 0.442 229 I N 0.438 121.012 120.570 0.008 0.000 2.286 229 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 229 I C 2.320 178.435 176.117 -0.003 0.000 1.104 229 I CA 0.722 62.021 61.300 -0.002 0.000 1.397 229 I CB -0.234 37.754 38.000 -0.020 0.000 1.072 229 I HN 0.111 nan 8.210 nan 0.000 0.417 230 A N 0.925 123.742 122.820 -0.004 0.000 2.067 230 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 230 A C 1.858 179.460 177.584 0.030 0.000 1.158 230 A CA 1.414 53.451 52.037 0.000 0.000 0.661 230 A CB -0.576 18.417 19.000 -0.011 0.000 0.801 230 A HN 0.414 nan 8.150 nan 0.000 0.452 231 N N 1.002 119.731 118.700 0.049 0.000 2.453 231 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 231 N C 0.115 175.728 175.510 0.171 0.000 1.041 231 N CA 0.449 53.559 53.050 0.099 0.000 0.900 231 N CB -0.340 38.205 38.487 0.097 0.000 0.961 231 N HN 0.465 nan 8.380 nan 0.000 0.443 232 N N 0.240 118.988 118.700 0.080 0.000 2.408 232 N HA -0.009 4.731 4.740 -0.000 0.000 0.260 232 N C 0.019 175.436 175.510 -0.155 0.000 1.242 232 N CA -0.085 52.939 53.050 -0.044 0.000 0.959 232 N CB 0.569 38.993 38.487 -0.105 0.000 1.201 232 N HN -0.071 nan 8.380 nan 0.000 0.511 233 S N -0.046 115.335 115.700 -0.532 0.000 2.546 233 S HA 0.002 4.472 4.470 -0.000 0.000 0.290 233 S C 1.154 175.647 174.600 -0.178 0.000 1.290 233 S CA -0.030 57.951 58.200 -0.364 0.000 1.069 233 S CB 0.257 63.107 63.200 -0.583 0.000 0.846 233 S HN 0.363 nan 8.310 nan 0.000 0.495 234 K N 3.855 124.213 120.400 -0.070 0.000 2.155 234 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 234 K C 1.813 178.387 176.600 -0.043 0.000 1.052 234 K CA 1.261 57.524 56.287 -0.040 0.000 0.948 234 K CB -0.157 32.343 32.500 -0.000 0.000 0.728 234 K HN 0.776 nan 8.250 nan 0.000 0.448 235 I N 0.817 121.362 120.570 -0.042 0.000 2.439 235 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 235 I C 1.554 177.637 176.117 -0.056 0.000 1.139 235 I CA 0.903 62.185 61.300 -0.030 0.000 1.438 235 I CB 0.177 38.175 38.000 -0.004 0.000 1.085 235 I HN 0.049 nan 8.210 nan 0.000 0.427 236 I N 0.268 120.774 120.570 -0.106 0.000 2.353 236 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 236 I C 2.622 178.687 176.117 -0.086 0.000 1.119 236 I CA 1.076 62.306 61.300 -0.116 0.000 1.417 236 I CB -1.204 36.676 38.000 -0.201 0.000 1.078 236 I HN 0.130 nan 8.210 nan 0.000 0.421 237 V N 1.532 121.390 119.914 -0.092 0.000 2.295 237 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 237 V C 2.872 178.945 176.094 -0.035 0.000 1.049 237 V CA 1.854 64.116 62.300 -0.063 0.000 1.024 237 V CB -0.987 30.799 31.823 -0.061 0.000 0.648 237 V HN 0.443 nan 8.190 nan 0.000 0.447 238 A N -0.599 122.204 122.820 -0.028 0.000 1.917 238 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 238 A C 2.218 179.797 177.584 -0.008 0.000 1.182 238 A CA 2.538 54.568 52.037 -0.013 0.000 0.633 238 A CB -0.501 18.495 19.000 -0.006 0.000 0.819 238 A HN 0.535 nan 8.150 nan 0.000 0.448 239 M N -0.835 118.758 119.600 -0.012 0.000 2.132 239 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 239 M C 2.576 178.876 176.300 0.000 0.000 1.065 239 M CA 1.327 56.626 55.300 -0.002 0.000 1.122 239 M CB -0.430 32.170 32.600 -0.001 0.000 1.365 239 M HN 0.460 nan 8.290 nan 0.000 0.411 240 A N 0.811 123.626 122.820 -0.007 0.000 1.908 240 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 240 A C 2.154 179.738 177.584 -0.000 0.000 1.181 240 A CA 2.149 54.184 52.037 -0.004 0.000 0.627 240 A CB -0.730 18.262 19.000 -0.013 0.000 0.818 240 A HN 0.491 nan 8.150 nan 0.000 0.445 241 K N -0.282 120.117 120.400 -0.000 0.000 2.057 241 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 241 K C 1.970 178.582 176.600 0.019 0.000 1.049 241 K CA 1.804 58.097 56.287 0.010 0.000 0.931 241 K CB -0.181 32.322 32.500 0.005 0.000 0.714 241 K HN 0.551 nan 8.250 nan 0.000 0.440 242 E N 0.064 120.271 120.200 0.013 0.000 2.031 242 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 242 E C 2.001 178.609 176.600 0.013 0.000 0.994 242 E CA 1.427 57.837 56.400 0.016 0.000 0.800 242 E CB -0.130 29.577 29.700 0.011 0.000 0.752 242 E HN 0.251 nan 8.360 nan 0.000 0.447 243 S N -0.724 114.978 115.700 0.003 0.000 2.372 243 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 243 S C 1.929 176.516 174.600 -0.022 0.000 1.044 243 S CA 1.404 59.597 58.200 -0.011 0.000 1.050 243 S CB -0.246 62.947 63.200 -0.011 0.000 0.901 243 S HN 0.174 nan 8.310 nan 0.000 0.447 244 V N 2.282 122.192 119.914 -0.006 0.000 2.427 244 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 244 V C 2.253 178.363 176.094 0.027 0.000 1.051 244 V CA 1.575 63.870 62.300 -0.008 0.000 1.048 244 V CB -0.692 31.146 31.823 0.026 0.000 0.666 244 V HN 0.460 nan 8.190 nan 0.000 0.456 245 N N 0.533 119.282 118.700 0.082 0.000 2.309 245 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 245 N C 1.790 177.382 175.510 0.137 0.000 1.018 245 N CA 1.391 54.550 53.050 0.183 0.000 0.876 245 N CB -0.231 38.329 38.487 0.122 0.000 0.972 245 N HN 0.484 nan 8.380 nan 0.000 0.434 246 A N 0.673 123.511 122.820 0.030 0.000 2.121 246 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 246 A C 2.195 179.726 177.584 -0.089 0.000 1.154 246 A CA 1.253 53.288 52.037 -0.004 0.000 0.679 246 A CB -0.448 18.541 19.000 -0.018 0.000 0.795 246 A HN 0.265 nan 8.150 nan 0.000 0.458 247 A N -1.271 121.411 122.820 -0.231 0.000 2.131 247 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 247 A C 1.329 178.559 177.584 -0.589 0.000 1.158 247 A CA 1.168 52.931 52.037 -0.457 0.000 0.665 247 A CB -0.641 17.950 19.000 -0.682 0.000 0.795 247 A HN 0.496 nan 8.150 nan 0.000 0.460 248 F N -0.762 119.181 119.950 -0.012 0.000 2.653 248 F HA 0.236 4.763 4.527 -0.000 0.000 0.304 248 F C 1.264 177.060 175.800 -0.008 0.000 1.092 248 F CA 0.037 58.032 58.000 -0.010 0.000 1.279 248 F CB 0.581 39.576 39.000 -0.009 0.000 1.044 248 F HN 0.156 nan 8.300 nan 0.000 0.564 249 E N -0.322 119.931 120.200 0.088 0.000 2.601 249 E HA 0.316 4.666 4.350 -0.000 0.000 0.219 249 E C 0.185 176.799 176.600 0.023 0.000 0.964 249 E CA 0.377 56.814 56.400 0.062 0.000 1.050 249 E CB 1.141 30.876 29.700 0.059 0.000 1.068 249 E HN 0.322 nan 8.360 nan 0.000 0.496 250 M N 0.147 119.744 119.600 -0.004 0.000 2.578 250 M HA 0.170 4.650 4.480 -0.000 0.000 0.276 250 M C -0.441 175.841 176.300 -0.030 0.000 1.245 250 M CA -0.560 54.731 55.300 -0.016 0.000 0.871 250 M CB 2.423 35.005 32.600 -0.030 0.000 1.722 250 M HN -0.102 nan 8.290 nan 0.000 0.473 251 T N -0.691 113.848 114.554 -0.026 0.000 2.748 251 T HA 0.164 4.514 4.350 -0.000 0.000 0.304 251 T C 0.765 175.436 174.700 -0.048 0.000 1.041 251 T CA -0.580 61.500 62.100 -0.033 0.000 1.033 251 T CB 0.628 69.482 68.868 -0.024 0.000 0.995 251 T HN 0.601 nan 8.240 nan 0.000 0.536 252 L N 1.356 122.547 121.223 -0.053 0.000 2.017 252 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 252 L C 2.723 179.561 176.870 -0.054 0.000 1.073 252 L CA 2.190 56.992 54.840 -0.063 0.000 0.745 252 L CB -1.725 40.298 42.059 -0.060 0.000 0.894 252 L HN 0.983 nan 8.230 nan 0.000 0.432 253 T N -0.131 114.398 114.554 -0.042 0.000 2.653 253 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 253 T C 1.702 176.380 174.700 -0.037 0.000 1.035 253 T CA 1.874 63.953 62.100 -0.036 0.000 1.154 253 T CB -0.218 68.634 68.868 -0.027 0.000 0.862 253 T HN 0.404 nan 8.240 nan 0.000 0.441 254 E N 0.242 120.421 120.200 -0.035 0.000 2.158 254 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 254 E C 2.545 179.120 176.600 -0.041 0.000 0.982 254 E CA 0.790 57.171 56.400 -0.032 0.000 0.823 254 E CB -0.662 29.024 29.700 -0.023 0.000 0.766 254 E HN 0.579 nan 8.360 nan 0.000 0.468 255 G N 1.885 110.653 108.800 -0.053 0.000 2.402 255 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 255 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 255 G C 1.529 176.388 174.900 -0.069 0.000 1.162 255 G CA 0.477 45.539 45.100 -0.064 0.000 0.777 255 G HN 0.176 nan 8.290 nan 0.000 0.539 256 N N 0.958 119.615 118.700 -0.071 0.000 2.069 256 N HA -0.082 4.658 4.740 -0.000 0.000 0.191 256 N C 2.133 177.594 175.510 -0.081 0.000 1.031 256 N CA 1.063 54.066 53.050 -0.079 0.000 0.852 256 N CB -0.277 38.165 38.487 -0.074 0.000 1.018 256 N HN 0.364 nan 8.380 nan 0.000 0.423 257 K N 0.229 120.589 120.400 -0.065 0.000 2.148 257 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 257 K C 1.913 178.471 176.600 -0.070 0.000 1.050 257 K CA 0.514 56.762 56.287 -0.065 0.000 0.942 257 K CB -0.165 32.312 32.500 -0.039 0.000 0.724 257 K HN 0.077 nan 8.250 nan 0.000 0.446 258 L N 1.689 122.879 121.223 -0.055 0.000 2.023 258 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 258 L C 2.283 179.123 176.870 -0.049 0.000 1.073 258 L CA 1.759 56.574 54.840 -0.042 0.000 0.745 258 L CB -0.508 41.533 42.059 -0.030 0.000 0.900 258 L HN 0.154 nan 8.230 nan 0.000 0.435 259 E N -0.179 119.987 120.200 -0.056 0.000 2.086 259 E HA -0.388 3.962 4.350 -0.000 0.000 0.205 259 E C 2.219 178.785 176.600 -0.057 0.000 1.027 259 E CA 2.086 58.456 56.400 -0.050 0.000 0.830 259 E CB -0.119 29.538 29.700 -0.072 0.000 0.751 259 E HN 0.421 nan 8.360 nan 0.000 0.456 260 K N 0.831 121.152 120.400 -0.131 0.000 2.063 260 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 260 K C 1.993 178.344 176.600 -0.416 0.000 1.048 260 K CA 1.931 58.058 56.287 -0.267 0.000 0.928 260 K CB -0.001 32.309 32.500 -0.318 0.000 0.713 260 K HN 0.040 nan 8.250 nan 0.000 0.442 261 K N 0.086 120.334 120.400 -0.253 0.000 2.026 261 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 261 K C 2.099 178.692 176.600 -0.012 0.000 1.048 261 K CA 1.663 57.873 56.287 -0.127 0.000 0.929 261 K CB -0.237 32.244 32.500 -0.030 0.000 0.713 261 K HN 0.107 nan 8.250 nan 0.000 0.439 262 L N 0.060 121.288 121.223 0.009 0.000 2.046 262 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 262 L C 2.410 179.347 176.870 0.111 0.000 1.077 262 L CA 1.096 55.968 54.840 0.053 0.000 0.747 262 L CB -0.488 41.596 42.059 0.042 0.000 0.896 262 L HN 0.131 nan 8.230 nan 0.000 0.432 263 F N 0.147 120.088 119.950 -0.014 0.000 2.091 263 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 263 F C 2.379 178.367 175.800 0.314 0.000 1.103 263 F CA 1.639 59.691 58.000 0.085 0.000 1.228 263 F CB -0.408 38.600 39.000 0.014 0.000 0.984 263 F HN -0.014 nan 8.300 nan 0.000 0.477 264 Y N -0.001 120.315 120.300 0.028 0.000 2.242 264 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 264 Y C 2.917 178.847 175.900 0.050 0.000 1.137 264 Y CA 0.973 59.037 58.100 -0.060 0.000 1.181 264 Y CB -1.559 36.883 38.460 -0.031 0.000 0.989 264 Y HN 0.069 nan 8.280 nan 0.000 0.527 265 S N -0.544 115.269 115.700 0.188 0.000 2.402 265 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 265 S C 2.205 176.850 174.600 0.074 0.000 1.021 265 S CA 1.568 59.840 58.200 0.120 0.000 0.974 265 S CB -0.596 62.650 63.200 0.077 0.000 0.800 265 S HN 0.735 nan 8.310 nan 0.000 0.484 266 T N -0.469 114.102 114.554 0.029 0.000 2.897 266 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 266 T C 1.255 175.846 174.700 -0.182 0.000 1.084 266 T CA 1.014 63.052 62.100 -0.102 0.000 1.123 266 T CB -0.660 68.079 68.868 -0.215 0.000 0.865 266 T HN 0.322 nan 8.240 nan 0.000 0.496 267 F N 1.590 121.457 119.950 -0.138 0.000 2.748 267 F HA 0.488 5.015 4.527 -0.000 0.000 0.299 267 F C 2.440 178.199 175.800 -0.069 0.000 1.154 267 F CA -0.094 57.834 58.000 -0.120 0.000 1.446 267 F CB -0.353 38.556 39.000 -0.151 0.000 1.112 267 F HN 0.297 nan 8.300 nan 0.000 0.584 268 A N -0.541 122.331 122.820 0.086 0.000 2.251 268 A HA 0.118 4.438 4.320 -0.000 0.000 0.209 268 A C 1.157 178.747 177.584 0.011 0.000 1.187 268 A CA 0.574 52.643 52.037 0.053 0.000 0.823 268 A CB -1.033 18.000 19.000 0.055 0.000 0.846 268 A HN 0.228 nan 8.150 nan 0.000 0.486 269 T N -4.027 110.503 114.554 -0.040 0.000 2.943 269 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 269 T C 0.143 174.785 174.700 -0.098 0.000 1.015 269 T CA -0.402 61.662 62.100 -0.060 0.000 1.042 269 T CB 1.310 70.128 68.868 -0.082 0.000 1.055 269 T HN 0.097 nan 8.240 nan 0.000 0.500 270 D N 0.466 120.775 120.400 -0.153 0.000 2.224 270 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 270 D C 1.280 177.514 176.300 -0.110 0.000 0.965 270 D CA 0.809 54.711 54.000 -0.165 0.000 0.852 270 D CB -0.037 40.575 40.800 -0.314 0.000 0.947 270 D HN 0.578 nan 8.370 nan 0.000 0.494 271 D N 0.484 120.825 120.400 -0.098 0.000 2.178 271 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 271 D C 2.004 178.338 176.300 0.058 0.000 0.980 271 D CA 0.508 54.535 54.000 0.045 0.000 0.842 271 D CB 0.027 40.796 40.800 -0.053 0.000 0.948 271 D HN 0.132 nan 8.370 nan 0.000 0.472 272 R N 0.710 121.153 120.500 -0.094 0.000 2.075 272 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 272 R C 2.164 178.392 176.300 -0.120 0.000 1.114 272 R CA 0.587 56.582 56.100 -0.175 0.000 0.972 272 R CB -0.061 29.995 30.300 -0.406 0.000 0.869 272 R HN 0.066 nan 8.270 nan 0.000 0.437 273 R N 0.540 120.978 120.500 -0.102 0.000 2.096 273 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 273 R C 2.063 178.358 176.300 -0.007 0.000 1.127 273 R CA 2.041 58.110 56.100 -0.051 0.000 0.968 273 R CB -0.114 30.164 30.300 -0.037 0.000 0.861 273 R HN 0.161 nan 8.270 nan 0.000 0.440 274 E N -0.527 119.680 120.200 0.013 0.000 2.072 274 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 274 E C 1.788 178.401 176.600 0.022 0.000 0.982 274 E CA 1.746 58.151 56.400 0.008 0.000 0.803 274 E CB -0.585 29.114 29.700 -0.001 0.000 0.755 274 E HN 0.389 nan 8.360 nan 0.000 0.453 275 G N 0.287 109.191 108.800 0.172 0.000 2.422 275 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 275 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 275 G C 1.629 176.605 174.900 0.128 0.000 1.146 275 G CA 1.023 46.248 45.100 0.208 0.000 0.769 275 G HN 0.271 nan 8.290 nan 0.000 0.547 276 M N 0.539 120.190 119.600 0.086 0.000 2.388 276 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 276 M C 2.744 179.118 176.300 0.123 0.000 1.088 276 M CA 0.588 55.948 55.300 0.100 0.000 1.134 276 M CB 0.134 32.765 32.600 0.051 0.000 1.384 276 M HN 0.147 nan 8.290 nan 0.000 0.447 277 S N 0.859 116.600 115.700 0.069 0.000 2.387 277 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 277 S C 2.050 176.678 174.600 0.047 0.000 1.026 277 S CA 1.233 59.464 58.200 0.052 0.000 0.972 277 S CB -0.197 63.014 63.200 0.019 0.000 0.814 277 S HN 0.541 nan 8.310 nan 0.000 0.477 278 A N 0.486 123.326 122.820 0.033 0.000 2.019 278 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 278 A C 1.816 179.429 177.584 0.049 0.000 1.164 278 A CA 1.077 53.117 52.037 0.004 0.000 0.644 278 A CB -0.663 18.305 19.000 -0.054 0.000 0.805 278 A HN 0.526 nan 8.150 nan 0.000 0.449 279 F N 0.510 120.456 119.950 -0.007 0.000 2.098 279 F HA -0.103 4.424 4.527 -0.000 0.000 0.294 279 F C 2.201 178.005 175.800 0.006 0.000 1.107 279 F CA 1.848 59.851 58.000 0.006 0.000 1.234 279 F CB -0.360 38.654 39.000 0.023 0.000 1.002 279 F HN 0.008 nan 8.300 nan 0.000 0.472 280 V N 0.409 120.381 119.914 0.096 0.000 2.380 280 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 280 V C 1.644 177.670 176.094 -0.114 0.000 1.063 280 V CA 2.398 64.695 62.300 -0.005 0.000 1.055 280 V CB -0.719 31.159 31.823 0.092 0.000 0.657 280 V HN 0.378 nan 8.190 nan 0.000 0.455 281 E N -0.901 119.246 120.200 -0.087 0.000 2.465 281 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 281 E C 0.102 176.635 176.600 -0.112 0.000 1.028 281 E CA -0.269 56.086 56.400 -0.077 0.000 0.899 281 E CB 0.123 29.796 29.700 -0.044 0.000 1.032 281 E HN 0.532 nan 8.360 nan 0.000 0.468 282 K N 1.315 121.601 120.400 -0.190 0.000 3.177 282 K HA -0.276 4.044 4.320 -0.000 0.000 0.266 282 K C -0.259 176.272 176.600 -0.115 0.000 0.937 282 K CA 0.712 56.880 56.287 -0.198 0.000 0.702 282 K CB -1.619 30.768 32.500 -0.188 0.000 1.365 282 K HN 0.294 nan 8.250 nan 0.000 0.466 283 R N -0.633 119.814 120.500 -0.089 0.000 2.930 283 R HA 0.484 4.824 4.340 -0.000 0.000 0.257 283 R C -0.520 175.743 176.300 -0.062 0.000 1.107 283 R CA -1.407 54.653 56.100 -0.067 0.000 0.999 283 R CB 1.068 31.331 30.300 -0.062 0.000 1.209 283 R HN 0.020 nan 8.270 nan 0.000 0.486 284 K N 0.402 120.763 120.400 -0.065 0.000 2.319 284 K HA 0.293 4.613 4.320 -0.000 0.000 0.265 284 K C -0.602 175.911 176.600 -0.145 0.000 1.000 284 K CA -0.090 56.149 56.287 -0.080 0.000 0.943 284 K CB 0.878 33.335 32.500 -0.071 0.000 0.950 284 K HN 0.671 nan 8.250 nan 0.000 0.485 285 A N 3.538 126.215 122.820 -0.238 0.000 2.331 285 A HA 0.255 4.575 4.320 -0.000 0.000 0.283 285 A C -0.708 176.550 177.584 -0.543 0.000 1.142 285 A CA -0.656 51.086 52.037 -0.491 0.000 0.812 285 A CB 0.340 18.786 19.000 -0.924 0.000 1.074 285 A HN 0.812 nan 8.150 nan 0.000 0.497 286 N N 1.939 120.355 118.700 -0.474 0.000 2.558 286 N HA 0.396 5.136 4.740 -0.000 0.000 0.242 286 N C -1.621 173.733 175.510 -0.260 0.000 0.979 286 N CA 0.118 52.981 53.050 -0.311 0.000 0.931 286 N CB 0.808 39.204 38.487 -0.151 0.000 1.122 286 N HN 0.465 nan 8.380 nan 0.000 0.508 287 F N 0.844 120.788 119.950 -0.009 0.000 2.397 287 F HA 0.386 4.913 4.527 -0.000 0.000 0.331 287 F C 1.739 177.538 175.800 -0.002 0.000 1.090 287 F CA -0.573 57.415 58.000 -0.020 0.000 1.065 287 F CB 1.617 40.607 39.000 -0.017 0.000 1.184 287 F HN 0.147 nan 8.300 nan 0.000 0.499 288 K N 0.224 120.743 120.400 0.198 0.000 2.402 288 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 288 K C -0.799 175.936 176.600 0.225 0.000 1.056 288 K CA 0.075 56.467 56.287 0.176 0.000 1.069 288 K CB 0.420 33.019 32.500 0.164 0.000 0.888 288 K HN 0.617 nan 8.250 nan 0.000 0.546 289 D N 1.570 122.061 120.400 0.152 0.000 2.988 289 D HA -0.139 4.501 4.640 -0.000 0.000 0.221 289 D C -0.406 176.016 176.300 0.204 0.000 1.122 289 D CA 1.237 55.308 54.000 0.118 0.000 0.821 289 D CB -1.403 39.464 40.800 0.112 0.000 1.098 289 D HN 0.622 nan 8.370 nan 0.000 0.433 290 H N 0.000 119.081 119.070 0.019 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.053 56.048 0.008 0.000 1.023 290 H CB 0.000 29.770 29.762 0.014 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496