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 1oyn_1_D DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.082 176.117 -0.059 0.000 1.063 79 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 79 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 80 P HA 0.221 nan 4.420 nan 0.000 0.273 80 P C 0.887 178.113 177.300 -0.123 0.000 1.250 80 P CA -0.315 62.733 63.100 -0.086 0.000 0.793 80 P CB 1.232 32.894 31.700 -0.065 0.000 1.011 81 R N -0.321 120.054 120.500 -0.208 0.000 2.094 81 R HA -0.137 4.254 4.340 0.084 0.000 0.239 81 R C 1.266 177.347 176.300 -0.365 0.000 1.137 81 R CA 1.688 57.548 56.100 -0.399 0.000 0.943 81 R CB -0.399 29.452 30.300 -0.747 0.000 0.850 81 R HN 0.416 nan 8.270 nan 0.000 0.433 82 F N -1.020 118.968 119.950 0.063 0.000 2.641 82 F HA 0.367 4.944 4.527 0.083 0.000 0.302 82 F C 1.364 177.167 175.800 0.005 0.000 1.098 82 F CA 0.400 58.473 58.000 0.122 0.000 1.318 82 F CB 1.121 40.163 39.000 0.071 0.000 1.035 82 F HN 0.422 nan 8.300 nan 0.000 0.551 83 G N -0.424 108.312 108.800 -0.106 0.000 2.284 83 G HA2 -0.202 3.808 3.960 0.084 0.000 0.216 83 G HA3 -0.202 3.808 3.960 0.084 0.000 0.216 83 G C -0.029 174.792 174.900 -0.131 0.000 1.009 83 G CA -0.010 44.900 45.100 -0.317 0.000 0.625 83 G HN 0.167 nan 8.290 nan 0.000 0.501 84 V N 0.267 120.165 119.914 -0.027 0.000 3.160 84 V HA 0.610 4.781 4.120 0.084 0.000 0.310 84 V C -0.114 175.986 176.094 0.010 0.000 1.181 84 V CA -1.274 61.017 62.300 -0.014 0.000 1.047 84 V CB 1.973 33.796 31.823 -0.001 0.000 1.068 84 V HN 0.271 nan 8.190 nan 0.000 0.441 85 K N 1.056 121.457 120.400 0.002 0.000 2.205 85 K HA 0.679 5.049 4.320 0.084 0.000 0.279 85 K C -0.552 176.062 176.600 0.023 0.000 1.027 85 K CA -0.091 56.201 56.287 0.008 0.000 0.932 85 K CB 1.459 33.956 32.500 -0.004 0.000 1.032 85 K HN 0.811 nan 8.250 nan 0.000 0.466 86 T N 0.745 115.319 114.554 0.034 0.000 3.486 86 T HA 0.036 4.436 4.350 0.084 0.000 0.375 86 T C -0.092 174.633 174.700 0.042 0.000 1.459 86 T CA -0.729 61.394 62.100 0.039 0.000 1.151 86 T CB 0.819 69.721 68.868 0.057 0.000 1.336 86 T HN 0.745 nan 8.240 nan 0.000 0.477 87 E N 2.935 123.151 120.200 0.028 0.000 2.489 87 E HA 0.069 4.470 4.350 0.084 0.000 0.193 87 E C 0.796 177.414 176.600 0.031 0.000 1.057 87 E CA -0.053 56.362 56.400 0.025 0.000 0.866 87 E CB 0.266 29.974 29.700 0.014 0.000 0.916 87 E HN 0.427 nan 8.360 nan 0.000 0.500 88 Q N 1.010 120.831 119.800 0.035 0.000 2.247 88 Q HA 0.059 4.449 4.340 0.084 0.000 0.205 88 Q C 1.044 177.079 176.000 0.058 0.000 0.896 88 Q CA 0.099 55.920 55.803 0.030 0.000 0.950 88 Q CB 0.560 29.307 28.738 0.014 0.000 1.054 88 Q HN 0.477 nan 8.270 nan 0.000 0.482 89 E N 0.818 121.076 120.200 0.096 0.000 2.187 89 E HA -0.220 4.181 4.350 0.084 0.000 0.199 89 E C 0.740 177.476 176.600 0.226 0.000 1.004 89 E CA 1.210 57.728 56.400 0.196 0.000 0.813 89 E CB 0.409 30.208 29.700 0.165 0.000 0.736 89 E HN 0.344 nan 8.360 nan 0.000 0.468 90 D N -0.512 119.962 120.400 0.124 0.000 2.123 90 D HA -0.115 4.575 4.640 0.084 0.000 0.200 90 D C 2.026 178.362 176.300 0.061 0.000 0.976 90 D CA 0.888 54.949 54.000 0.103 0.000 0.831 90 D CB 0.020 40.855 40.800 0.058 0.000 0.974 90 D HN 0.130 nan 8.370 nan 0.000 0.469 91 V N 1.521 121.450 119.914 0.026 0.000 2.427 91 V HA -0.190 3.980 4.120 0.084 0.000 0.248 91 V C 2.457 178.520 176.094 -0.053 0.000 1.051 91 V CA 0.886 63.177 62.300 -0.016 0.000 1.048 91 V CB -0.395 31.414 31.823 -0.023 0.000 0.666 91 V HN 0.110 nan 8.190 nan 0.000 0.456 92 L N 1.174 122.363 121.223 -0.058 0.000 2.056 92 L HA -0.008 4.382 4.340 0.084 0.000 0.207 92 L C 2.445 179.108 176.870 -0.345 0.000 1.078 92 L CA 2.264 56.995 54.840 -0.182 0.000 0.749 92 L CB -0.953 41.004 42.059 -0.170 0.000 0.901 92 L HN 0.188 nan 8.230 nan 0.000 0.433 93 A N -0.290 122.413 122.820 -0.194 0.000 1.908 93 A HA -0.242 4.128 4.320 0.084 0.000 0.218 93 A C 2.307 179.849 177.584 -0.069 0.000 1.181 93 A CA 2.081 54.062 52.037 -0.093 0.000 0.627 93 A CB -0.523 18.710 19.000 0.388 0.000 0.818 93 A HN 0.550 nan 8.150 nan 0.000 0.445 94 K N -0.509 119.867 120.400 -0.040 0.000 2.057 94 K HA -0.114 4.256 4.320 0.084 0.000 0.206 94 K C 1.950 178.506 176.600 -0.072 0.000 1.050 94 K CA 1.290 57.555 56.287 -0.037 0.000 0.935 94 K CB -0.139 32.342 32.500 -0.031 0.000 0.715 94 K HN 0.386 nan 8.250 nan 0.000 0.439 95 E N 1.136 121.267 120.200 -0.114 0.000 2.077 95 E HA -0.133 4.268 4.350 0.084 0.000 0.193 95 E C 1.952 178.489 176.600 -0.106 0.000 0.989 95 E CA 0.971 57.302 56.400 -0.115 0.000 0.800 95 E CB -0.160 29.462 29.700 -0.131 0.000 0.746 95 E HN 0.317 nan 8.360 nan 0.000 0.452 96 L N 1.087 122.202 121.223 -0.179 0.000 2.633 96 L HA -0.091 4.300 4.340 0.084 0.000 0.235 96 L C 1.998 178.829 176.870 -0.064 0.000 1.163 96 L CA 0.457 55.199 54.840 -0.163 0.000 0.859 96 L CB -0.258 41.607 42.059 -0.325 0.000 0.973 96 L HN 0.072 nan 8.230 nan 0.000 0.451 97 E N 0.019 120.198 120.200 -0.035 0.000 2.274 97 E HA -0.148 4.252 4.350 0.084 0.000 0.194 97 E C 0.560 177.177 176.600 0.027 0.000 0.996 97 E CA 0.622 57.028 56.400 0.010 0.000 0.840 97 E CB 0.148 29.857 29.700 0.014 0.000 0.772 97 E HN 0.492 nan 8.360 nan 0.000 0.491 98 D N 0.384 120.798 120.400 0.023 0.000 2.336 98 D HA -0.030 4.661 4.640 0.084 0.000 0.228 98 D C 1.447 177.782 176.300 0.057 0.000 1.120 98 D CA 0.049 54.078 54.000 0.050 0.000 0.839 98 D CB 0.613 41.454 40.800 0.067 0.000 0.932 98 D HN -0.021 nan 8.370 nan 0.000 0.509 99 V N 1.187 121.132 119.914 0.052 0.000 2.568 99 V HA -0.206 3.965 4.120 0.084 0.000 0.253 99 V C 1.139 177.343 176.094 0.183 0.000 1.072 99 V CA 1.529 63.873 62.300 0.073 0.000 1.084 99 V CB -0.148 31.695 31.823 0.032 0.000 0.676 99 V HN 0.180 nan 8.190 nan 0.000 0.469 100 N N 0.052 118.857 118.700 0.176 0.000 2.322 100 N HA 0.114 4.904 4.740 0.084 0.000 0.194 100 N C 0.131 175.718 175.510 0.129 0.000 1.126 100 N CA 0.221 53.378 53.050 0.178 0.000 0.845 100 N CB 0.256 38.823 38.487 0.134 0.000 0.976 100 N HN 0.559 nan 8.380 nan 0.000 0.475 101 K N -0.116 120.360 120.400 0.127 0.000 2.164 101 K HA 0.186 4.556 4.320 0.084 0.000 0.258 101 K C -0.490 176.211 176.600 0.168 0.000 0.951 101 K CA -0.709 55.660 56.287 0.138 0.000 0.844 101 K CB 1.879 34.441 32.500 0.103 0.000 1.099 101 K HN 0.058 nan 8.250 nan 0.000 0.435 102 W N 2.158 123.448 121.300 -0.018 0.000 2.303 102 W HA 0.133 4.845 4.660 0.085 0.000 0.318 102 W C 0.377 176.862 176.519 -0.057 0.000 1.362 102 W CA 1.254 58.573 57.345 -0.045 0.000 1.234 102 W CB 0.717 30.137 29.460 -0.066 0.000 1.248 102 W HN 0.965 nan 8.180 nan 0.000 0.546 103 G N 4.430 113.076 108.800 -0.256 0.000 2.135 103 G HA2 -0.275 3.735 3.960 0.084 0.000 0.183 103 G HA3 -0.275 3.735 3.960 0.084 0.000 0.183 103 G C -0.587 174.195 174.900 -0.196 0.000 1.004 103 G CA -0.267 44.711 45.100 -0.203 0.000 0.677 103 G HN 0.592 nan 8.290 nan 0.000 0.512 104 L N 1.144 122.278 121.223 -0.149 0.000 2.514 104 L HA 0.492 4.882 4.340 0.084 0.000 0.280 104 L C 0.695 177.502 176.870 -0.106 0.000 1.223 104 L CA -0.203 54.600 54.840 -0.063 0.000 0.864 104 L CB 0.101 42.121 42.059 -0.064 0.000 1.118 104 L HN 0.284 nan 8.230 nan 0.000 0.494 105 H N 4.243 123.270 119.070 -0.071 0.000 3.195 105 H HA 0.097 4.703 4.556 0.083 0.000 0.241 105 H C 1.119 176.379 175.328 -0.113 0.000 1.823 105 H CA 0.439 56.450 56.048 -0.061 0.000 1.466 105 H CB 0.260 30.002 29.762 -0.034 0.000 1.819 105 H HN 0.555 nan 8.280 nan 0.000 0.575 106 V N 1.777 121.606 119.914 -0.141 0.000 2.490 106 V HA -0.270 3.901 4.120 0.084 0.000 0.250 106 V C 1.383 177.284 176.094 -0.321 0.000 1.061 106 V CA 1.765 63.910 62.300 -0.258 0.000 1.064 106 V CB -0.486 31.139 31.823 -0.330 0.000 0.670 106 V HN 0.550 nan 8.190 nan 0.000 0.461 107 F N 0.596 120.491 119.950 -0.092 0.000 2.186 107 F HA -0.011 4.566 4.527 0.082 0.000 0.299 107 F C 2.591 178.342 175.800 -0.082 0.000 1.090 107 F CA 1.623 59.544 58.000 -0.132 0.000 1.307 107 F CB -0.610 38.269 39.000 -0.203 0.000 1.019 107 F HN 0.073 nan 8.300 nan 0.000 0.489 108 R N 0.113 120.680 120.500 0.112 0.000 2.092 108 R HA -0.078 4.312 4.340 0.084 0.000 0.231 108 R C 2.258 178.551 176.300 -0.012 0.000 1.119 108 R CA 1.340 57.465 56.100 0.041 0.000 0.970 108 R CB -0.608 29.703 30.300 0.018 0.000 0.864 108 R HN 0.309 nan 8.270 nan 0.000 0.440 109 I N 0.686 121.235 120.570 -0.035 0.000 2.286 109 I HA -0.244 3.977 4.170 0.084 0.000 0.248 109 I C 2.553 178.631 176.117 -0.065 0.000 1.115 109 I CA 1.035 62.291 61.300 -0.074 0.000 1.392 109 I CB -0.359 37.582 38.000 -0.098 0.000 1.065 109 I HN 0.185 nan 8.210 nan 0.000 0.418 110 A N 0.727 123.514 122.820 -0.056 0.000 1.902 110 A HA -0.210 4.161 4.320 0.084 0.000 0.217 110 A C 2.190 179.763 177.584 -0.018 0.000 1.181 110 A CA 1.591 53.603 52.037 -0.041 0.000 0.623 110 A CB -0.505 18.478 19.000 -0.027 0.000 0.818 110 A HN 0.452 nan 8.150 nan 0.000 0.443 111 E N 0.009 120.207 120.200 -0.003 0.000 2.072 111 E HA -0.107 4.294 4.350 0.084 0.000 0.191 111 E C 1.860 178.452 176.600 -0.014 0.000 0.985 111 E CA 1.106 57.503 56.400 -0.005 0.000 0.801 111 E CB -0.330 29.369 29.700 -0.002 0.000 0.750 111 E HN 0.623 nan 8.360 nan 0.000 0.452 112 L N 1.152 122.360 121.223 -0.024 0.000 2.291 112 L HA -0.071 4.319 4.340 0.084 0.000 0.214 112 L C 2.314 179.174 176.870 -0.018 0.000 1.120 112 L CA 0.947 55.771 54.840 -0.025 0.000 0.799 112 L CB -0.286 41.747 42.059 -0.045 0.000 0.925 112 L HN 0.142 nan 8.230 nan 0.000 0.446 113 S N -1.035 114.651 115.700 -0.024 0.000 2.556 113 S HA 0.243 4.764 4.470 0.084 0.000 0.216 113 S C 1.314 175.910 174.600 -0.006 0.000 0.970 113 S CA 0.217 58.410 58.200 -0.012 0.000 0.912 113 S CB 0.504 63.688 63.200 -0.026 0.000 0.790 113 S HN 0.459 nan 8.310 nan 0.000 0.504 114 G N 2.274 111.069 108.800 -0.008 0.000 2.256 114 G HA2 -0.303 3.708 3.960 0.084 0.000 0.272 114 G HA3 -0.303 3.708 3.960 0.084 0.000 0.272 114 G C 0.171 175.065 174.900 -0.010 0.000 1.076 114 G CA 0.018 45.114 45.100 -0.007 0.000 0.882 114 G HN 1.052 nan 8.290 nan 0.000 0.497 115 N N -1.156 117.537 118.700 -0.013 0.000 2.754 115 N HA -0.197 4.594 4.740 0.084 0.000 0.248 115 N C 0.719 176.215 175.510 -0.024 0.000 1.093 115 N CA 1.707 54.748 53.050 -0.015 0.000 0.699 115 N CB -0.704 37.780 38.487 -0.006 0.000 1.016 115 N HN 0.796 nan 8.380 nan 0.000 0.552 116 R N -0.263 120.219 120.500 -0.030 0.000 2.816 116 R HA 0.197 4.587 4.340 0.084 0.000 0.382 116 R C -1.644 174.625 176.300 -0.052 0.000 1.140 116 R CA -0.803 55.275 56.100 -0.037 0.000 1.050 116 R CB 0.787 31.072 30.300 -0.026 0.000 1.396 116 R HN 0.344 nan 8.270 nan 0.000 0.583 117 P HA -0.190 nan 4.420 nan 0.000 0.215 117 P C 1.365 178.605 177.300 -0.100 0.000 1.153 117 P CA 0.858 63.902 63.100 -0.093 0.000 0.853 117 P CB 0.366 31.995 31.700 -0.117 0.000 0.788 118 L N -0.092 121.060 121.223 -0.118 0.000 2.027 118 L HA -0.066 4.324 4.340 0.084 0.000 0.206 118 L C 2.364 179.189 176.870 -0.075 0.000 1.074 118 L CA 2.258 57.023 54.840 -0.125 0.000 0.745 118 L CB -1.693 40.260 42.059 -0.178 0.000 0.898 118 L HN -0.085 nan 8.230 nan 0.000 0.433 119 T N -0.524 113.994 114.554 -0.061 0.000 2.674 119 T HA -0.183 4.217 4.350 0.084 0.000 0.265 119 T C 1.945 176.649 174.700 0.007 0.000 1.039 119 T CA 2.223 64.299 62.100 -0.040 0.000 1.150 119 T CB -0.614 68.225 68.868 -0.047 0.000 0.864 119 T HN 0.402 nan 8.240 nan 0.000 0.427 120 V N 0.275 120.196 119.914 0.011 0.000 2.358 120 V HA -0.060 4.110 4.120 0.084 0.000 0.246 120 V C 2.280 178.411 176.094 0.061 0.000 1.047 120 V CA 1.425 63.766 62.300 0.069 0.000 1.035 120 V CB -1.059 30.780 31.823 0.026 0.000 0.658 120 V HN 0.476 nan 8.190 nan 0.000 0.452 121 I N -0.674 119.890 120.570 -0.010 0.000 2.315 121 I HA -0.160 4.060 4.170 0.084 0.000 0.248 121 I C 2.848 178.964 176.117 -0.001 0.000 1.117 121 I CA 1.707 62.989 61.300 -0.031 0.000 1.404 121 I CB -0.262 37.694 38.000 -0.072 0.000 1.071 121 I HN 0.280 nan 8.210 nan 0.000 0.419 122 M N -0.427 119.183 119.600 0.018 0.000 2.156 122 M HA -0.207 4.324 4.480 0.084 0.000 0.264 122 M C 2.443 178.794 176.300 0.085 0.000 1.067 122 M CA 1.769 57.099 55.300 0.051 0.000 1.131 122 M CB -1.297 31.284 32.600 -0.031 0.000 1.368 122 M HN 0.274 nan 8.290 nan 0.000 0.416 123 H N 0.415 119.470 119.070 -0.026 0.000 2.319 123 H HA -0.099 4.507 4.556 0.084 0.000 0.299 123 H C 1.737 177.128 175.328 0.105 0.000 1.092 123 H CA 2.598 58.657 56.048 0.017 0.000 1.302 123 H CB -0.205 29.572 29.762 0.025 0.000 1.373 123 H HN 0.247 nan 8.280 nan 0.000 0.497 124 T N 0.677 115.242 114.554 0.019 0.000 2.684 124 T HA -0.120 4.281 4.350 0.084 0.000 0.267 124 T C 2.250 176.920 174.700 -0.051 0.000 1.036 124 T CA 1.666 63.747 62.100 -0.031 0.000 1.148 124 T CB -0.267 68.607 68.868 0.009 0.000 0.863 124 T HN 0.305 nan 8.240 nan 0.000 0.436 125 I N -0.145 120.400 120.570 -0.042 0.000 2.315 125 I HA -0.099 4.121 4.170 0.084 0.000 0.248 125 I C 2.019 178.169 176.117 0.056 0.000 1.117 125 I CA 1.160 62.388 61.300 -0.121 0.000 1.404 125 I CB -0.320 37.548 38.000 -0.219 0.000 1.071 125 I HN 0.140 nan 8.210 nan 0.000 0.419 126 F N 1.103 121.014 119.950 -0.066 0.000 2.134 126 F HA -0.213 4.365 4.527 0.086 0.000 0.299 126 F C 2.739 178.518 175.800 -0.034 0.000 1.097 126 F CA 1.320 59.317 58.000 -0.004 0.000 1.264 126 F CB -0.574 38.447 39.000 0.035 0.000 1.001 126 F HN 0.074 nan 8.300 nan 0.000 0.479 127 Q N 0.003 119.836 119.800 0.056 0.000 2.050 127 Q HA -0.225 4.165 4.340 0.084 0.000 0.202 127 Q C 2.226 178.228 176.000 0.004 0.000 0.980 127 Q CA 1.613 57.402 55.803 -0.024 0.000 0.840 127 Q CB -0.707 27.942 28.738 -0.148 0.000 0.898 127 Q HN 0.388 nan 8.270 nan 0.000 0.424 128 E N 0.951 121.152 120.200 0.003 0.000 2.097 128 E HA -0.164 4.237 4.350 0.084 0.000 0.196 128 E C 1.553 178.180 176.600 0.045 0.000 1.000 128 E CA 1.311 57.728 56.400 0.029 0.000 0.804 128 E CB 0.037 29.755 29.700 0.031 0.000 0.740 128 E HN 0.171 nan 8.360 nan 0.000 0.454 129 R N -0.122 120.398 120.500 0.034 0.000 2.310 129 R HA 0.029 4.420 4.340 0.084 0.000 0.202 129 R C 0.076 176.378 176.300 0.004 0.000 0.933 129 R CA 0.643 56.762 56.100 0.031 0.000 1.054 129 R CB 0.164 30.476 30.300 0.019 0.000 0.985 129 R HN 0.119 nan 8.270 nan 0.000 0.489 130 D N 0.014 120.418 120.400 0.008 0.000 2.837 130 D HA -0.183 4.508 4.640 0.084 0.000 0.230 130 D C 0.459 176.755 176.300 -0.008 0.000 1.152 130 D CA 0.464 54.466 54.000 0.003 0.000 0.736 130 D CB -1.039 39.755 40.800 -0.010 0.000 1.084 130 D HN 0.253 nan 8.370 nan 0.000 0.429 131 L N -0.743 120.479 121.223 -0.003 0.000 2.217 131 L HA -0.103 4.287 4.340 0.084 0.000 0.211 131 L C 2.355 179.337 176.870 0.187 0.000 1.107 131 L CA 0.512 55.374 54.840 0.038 0.000 0.783 131 L CB -0.230 41.656 42.059 -0.288 0.000 0.919 131 L HN 0.186 nan 8.230 nan 0.000 0.442 132 L N -0.204 121.142 121.223 0.205 0.000 1.994 132 L HA -0.208 4.183 4.340 0.084 0.000 0.208 132 L C 2.560 179.505 176.870 0.125 0.000 1.071 132 L CA 1.768 56.739 54.840 0.220 0.000 0.745 132 L CB -0.600 41.575 42.059 0.192 0.000 0.892 132 L HN 0.091 nan 8.230 nan 0.000 0.431 133 K N -0.974 119.461 120.400 0.058 0.000 2.025 133 K HA -0.113 4.258 4.320 0.084 0.000 0.207 133 K C 2.081 178.650 176.600 -0.051 0.000 1.049 133 K CA 1.785 58.078 56.287 0.011 0.000 0.933 133 K CB -0.454 32.042 32.500 -0.006 0.000 0.714 133 K HN 0.292 nan 8.250 nan 0.000 0.438 134 T N 0.636 115.105 114.554 -0.141 0.000 2.759 134 T HA -0.110 4.290 4.350 0.084 0.000 0.269 134 T C 1.033 175.418 174.700 -0.525 0.000 1.042 134 T CA 1.277 63.146 62.100 -0.386 0.000 1.140 134 T CB -0.120 68.390 68.868 -0.596 0.000 0.864 134 T HN 0.082 nan 8.240 nan 0.000 0.455 135 F N 0.793 120.770 119.950 0.044 0.000 2.639 135 F HA 0.407 4.985 4.527 0.086 0.000 0.302 135 F C 0.709 176.549 175.800 0.068 0.000 1.097 135 F CA -0.864 57.174 58.000 0.063 0.000 1.294 135 F CB -0.235 38.820 39.000 0.093 0.000 1.027 135 F HN -0.081 nan 8.300 nan 0.000 0.550 136 K N 1.090 121.582 120.400 0.153 0.000 3.156 136 K HA -0.212 4.158 4.320 0.084 0.000 0.266 136 K C -0.409 176.268 176.600 0.129 0.000 0.966 136 K CA 0.363 56.719 56.287 0.115 0.000 0.719 136 K CB -1.902 30.651 32.500 0.089 0.000 1.333 136 K HN 0.345 nan 8.250 nan 0.000 0.468 137 I N 2.329 122.995 120.570 0.159 0.000 2.301 137 I HA 0.152 4.372 4.170 0.084 0.000 0.292 137 I C -1.534 174.641 176.117 0.096 0.000 1.046 137 I CA -2.267 59.110 61.300 0.128 0.000 1.282 137 I CB 0.411 38.520 38.000 0.182 0.000 1.409 137 I HN -0.078 nan 8.210 nan 0.000 0.484 138 P HA -0.063 nan 4.420 nan 0.000 0.265 138 P C 0.911 178.244 177.300 0.055 0.000 1.193 138 P CA 0.103 63.234 63.100 0.052 0.000 0.765 138 P CB 1.552 33.272 31.700 0.034 0.000 0.823 139 V N 3.166 123.118 119.914 0.064 0.000 2.332 139 V HA -0.257 3.913 4.120 0.084 0.000 0.248 139 V C 1.912 178.026 176.094 0.033 0.000 1.055 139 V CA 2.782 65.127 62.300 0.074 0.000 1.038 139 V CB -0.973 30.902 31.823 0.086 0.000 0.651 139 V HN 0.642 nan 8.190 nan 0.000 0.450 140 D N -1.511 118.899 120.400 0.017 0.000 2.178 140 D HA -0.154 4.536 4.640 0.084 0.000 0.202 140 D C 1.973 178.275 176.300 0.003 0.000 0.974 140 D CA 1.740 55.739 54.000 -0.001 0.000 0.841 140 D CB -0.858 39.943 40.800 0.001 0.000 0.953 140 D HN 0.488 nan 8.370 nan 0.000 0.478 141 T N 1.072 115.632 114.554 0.010 0.000 2.777 141 T HA -0.097 4.303 4.350 0.084 0.000 0.266 141 T C 1.899 176.606 174.700 0.011 0.000 1.040 141 T CA 0.931 63.037 62.100 0.009 0.000 1.141 141 T CB -0.368 68.497 68.868 -0.005 0.000 0.868 141 T HN 0.075 nan 8.240 nan 0.000 0.444 142 L N 1.148 122.367 121.223 -0.006 0.000 2.012 142 L HA -0.003 4.387 4.340 0.084 0.000 0.210 142 L C 2.165 179.026 176.870 -0.016 0.000 1.073 142 L CA 1.648 56.467 54.840 -0.035 0.000 0.748 142 L CB -0.615 41.415 42.059 -0.048 0.000 0.891 142 L HN 0.270 nan 8.230 nan 0.000 0.431 143 I N -1.200 119.351 120.570 -0.032 0.000 2.315 143 I HA -0.278 3.942 4.170 0.084 0.000 0.248 143 I C 2.178 178.273 176.117 -0.036 0.000 1.117 143 I CA 1.545 62.807 61.300 -0.063 0.000 1.404 143 I CB -0.673 37.261 38.000 -0.111 0.000 1.071 143 I HN 0.307 nan 8.210 nan 0.000 0.419 144 T N 0.036 114.586 114.554 -0.007 0.000 2.708 144 T HA -0.249 4.151 4.350 0.084 0.000 0.266 144 T C 1.778 176.483 174.700 0.009 0.000 1.037 144 T CA 1.545 63.648 62.100 0.004 0.000 1.146 144 T CB -0.473 68.408 68.868 0.022 0.000 0.865 144 T HN 0.336 nan 8.240 nan 0.000 0.435 145 Y N 1.900 122.168 120.300 -0.053 0.000 2.114 145 Y HA -0.085 4.517 4.550 0.087 0.000 0.284 145 Y C 2.051 177.931 175.900 -0.034 0.000 1.143 145 Y CA 1.101 59.172 58.100 -0.048 0.000 1.135 145 Y CB -0.643 37.765 38.460 -0.087 0.000 0.980 145 Y HN 0.105 nan 8.280 nan 0.000 0.499 146 L N -0.560 120.593 121.223 -0.116 0.000 2.042 146 L HA -0.320 4.070 4.340 0.084 0.000 0.210 146 L C 2.594 179.365 176.870 -0.165 0.000 1.076 146 L CA 1.952 56.695 54.840 -0.162 0.000 0.749 146 L CB -0.587 41.426 42.059 -0.077 0.000 0.893 146 L HN 0.346 nan 8.230 nan 0.000 0.432 147 M N -1.114 118.418 119.600 -0.113 0.000 2.117 147 M HA -0.173 4.357 4.480 0.084 0.000 0.262 147 M C 2.307 178.566 176.300 -0.069 0.000 1.065 147 M CA 1.898 57.154 55.300 -0.073 0.000 1.114 147 M CB -0.558 32.012 32.600 -0.049 0.000 1.361 147 M HN 0.236 nan 8.290 nan 0.000 0.408 148 T N 1.188 115.675 114.554 -0.111 0.000 2.708 148 T HA -0.154 4.247 4.350 0.084 0.000 0.266 148 T C 1.679 176.344 174.700 -0.058 0.000 1.037 148 T CA 1.290 63.352 62.100 -0.063 0.000 1.146 148 T CB -0.363 68.436 68.868 -0.114 0.000 0.865 148 T HN 0.243 nan 8.240 nan 0.000 0.435 149 L N 1.413 122.444 121.223 -0.320 0.000 2.017 149 L HA -0.036 4.354 4.340 0.084 0.000 0.208 149 L C 2.430 179.340 176.870 0.066 0.000 1.073 149 L CA 2.000 56.690 54.840 -0.250 0.000 0.745 149 L CB -0.681 41.107 42.059 -0.452 0.000 0.894 149 L HN 0.280 nan 8.230 nan 0.000 0.432 150 E N -0.921 119.302 120.200 0.038 0.000 2.110 150 E HA -0.241 4.159 4.350 0.084 0.000 0.193 150 E C 1.624 178.313 176.600 0.148 0.000 0.988 150 E CA 1.338 57.806 56.400 0.114 0.000 0.804 150 E CB -0.069 29.630 29.700 -0.001 0.000 0.745 150 E HN 0.524 nan 8.360 nan 0.000 0.458 151 D N -0.492 119.962 120.400 0.091 0.000 2.263 151 D HA -0.126 4.564 4.640 0.084 0.000 0.208 151 D C 0.938 177.222 176.300 -0.026 0.000 0.971 151 D CA 0.959 54.977 54.000 0.029 0.000 0.867 151 D CB -0.113 40.684 40.800 -0.005 0.000 0.929 151 D HN 0.380 nan 8.370 nan 0.000 0.492 152 H N -1.814 117.280 119.070 0.039 0.000 2.539 152 H HA 0.145 4.730 4.556 0.047 0.000 0.269 152 H C -0.309 175.048 175.328 0.048 0.000 0.980 152 H CA -0.048 56.013 56.048 0.022 0.000 1.152 152 H CB -0.025 29.703 29.762 -0.057 0.000 1.407 152 H HN 0.094 nan 8.280 nan 0.000 0.564 153 Y N 0.602 121.001 120.300 0.165 0.000 2.301 153 Y HA 0.138 4.748 4.550 0.099 0.000 0.325 153 Y C 0.578 176.635 175.900 0.262 0.000 1.203 153 Y CA -0.429 57.771 58.100 0.166 0.000 1.255 153 Y CB 0.598 39.094 38.460 0.060 0.000 1.232 153 Y HN 0.239 nan 8.280 nan 0.000 0.501 154 H N 2.012 121.189 119.070 0.178 0.000 2.742 154 H HA 0.241 4.845 4.556 0.080 0.000 0.302 154 H C 0.430 175.824 175.328 0.110 0.000 1.069 154 H CA -0.088 56.030 56.048 0.115 0.000 1.446 154 H CB 1.361 31.189 29.762 0.110 0.000 1.462 154 H HN 0.952 nan 8.280 nan 0.000 0.499 155 A N 3.352 126.272 122.820 0.167 0.000 2.067 155 A HA -0.175 4.195 4.320 0.084 0.000 0.219 155 A C 1.751 179.395 177.584 0.100 0.000 1.158 155 A CA 1.437 53.537 52.037 0.106 0.000 0.661 155 A CB -0.111 18.920 19.000 0.052 0.000 0.801 155 A HN 0.854 nan 8.150 nan 0.000 0.452 156 D N -0.752 119.718 120.400 0.116 0.000 2.339 156 D HA 0.064 4.754 4.640 0.084 0.000 0.217 156 D C 0.035 176.411 176.300 0.128 0.000 1.050 156 D CA 0.103 54.163 54.000 0.101 0.000 0.856 156 D CB -0.207 40.641 40.800 0.080 0.000 0.922 156 D HN 0.139 nan 8.370 nan 0.000 0.518 157 V N 1.656 121.672 119.914 0.169 0.000 2.385 157 V HA 0.341 4.511 4.120 0.084 0.000 0.269 157 V C 1.530 177.704 176.094 0.134 0.000 1.043 157 V CA -0.195 62.204 62.300 0.165 0.000 0.906 157 V CB 0.966 32.906 31.823 0.195 0.000 0.995 157 V HN 0.199 nan 8.190 nan 0.000 0.467 158 A N 4.419 127.312 122.820 0.121 0.000 1.933 158 A HA -0.183 4.188 4.320 0.084 0.000 0.218 158 A C 1.788 179.456 177.584 0.140 0.000 1.175 158 A CA 1.947 54.048 52.037 0.108 0.000 0.628 158 A CB -0.323 18.730 19.000 0.088 0.000 0.814 158 A HN 0.897 nan 8.150 nan 0.000 0.444 159 Y N -0.941 119.357 120.300 -0.004 0.000 2.439 159 Y HA 0.200 4.799 4.550 0.083 0.000 0.281 159 Y C 0.868 176.644 175.900 -0.207 0.000 1.145 159 Y CA 0.624 58.667 58.100 -0.095 0.000 1.252 159 Y CB 0.007 38.274 38.460 -0.323 0.000 1.271 159 Y HN 0.365 nan 8.280 nan 0.000 0.516 160 H N 2.040 121.047 119.070 -0.105 0.000 3.220 160 H HA 0.160 4.766 4.556 0.084 0.000 0.225 160 H C -0.678 174.648 175.328 -0.003 0.000 1.869 160 H CA 0.015 55.915 56.048 -0.246 0.000 1.428 160 H CB -1.036 28.352 29.762 -0.623 0.000 1.792 160 H HN 0.411 nan 8.280 nan 0.000 0.595 161 N N -0.807 117.944 118.700 0.085 0.000 3.100 161 N HA 0.037 4.827 4.740 0.084 0.000 0.344 161 N C 1.074 176.526 175.510 -0.097 0.000 1.413 161 N CA -0.910 52.237 53.050 0.163 0.000 0.752 161 N CB 0.330 38.884 38.487 0.112 0.000 1.519 161 N HN 0.128 nan 8.380 nan 0.000 0.620 162 N N 0.127 118.724 118.700 -0.171 0.000 2.309 162 N HA -0.111 4.680 4.740 0.084 0.000 0.182 162 N C 1.202 176.513 175.510 -0.332 0.000 1.018 162 N CA 1.064 53.825 53.050 -0.482 0.000 0.876 162 N CB -0.427 37.935 38.487 -0.209 0.000 0.972 162 N HN 0.638 nan 8.380 nan 0.000 0.434 163 I N 0.638 121.123 120.570 -0.142 0.000 2.252 163 I HA -0.241 3.980 4.170 0.084 0.000 0.245 163 I C 2.642 178.738 176.117 -0.037 0.000 1.102 163 I CA 1.441 62.695 61.300 -0.078 0.000 1.385 163 I CB -0.510 37.493 38.000 0.006 0.000 1.064 163 I HN 0.207 nan 8.210 nan 0.000 0.414 164 H N 1.467 120.432 119.070 -0.175 0.000 2.357 164 H HA -0.082 4.523 4.556 0.082 0.000 0.301 164 H C 2.152 177.275 175.328 -0.342 0.000 1.082 164 H CA 1.676 57.464 56.048 -0.434 0.000 1.342 164 H CB -0.029 29.325 29.762 -0.680 0.000 1.389 164 H HN 0.251 nan 8.280 nan 0.000 0.511 165 A N 1.171 123.695 122.820 -0.494 0.000 1.883 165 A HA -0.111 4.259 4.320 0.084 0.000 0.217 165 A C 2.676 180.033 177.584 -0.378 0.000 1.186 165 A CA 2.033 53.767 52.037 -0.504 0.000 0.624 165 A CB -1.522 16.943 19.000 -0.892 0.000 0.822 165 A HN 0.651 nan 8.150 nan 0.000 0.444 166 A N -0.191 122.428 122.820 -0.336 0.000 1.908 166 A HA -0.230 4.140 4.320 0.084 0.000 0.218 166 A C 1.863 179.305 177.584 -0.237 0.000 1.181 166 A CA 2.306 54.200 52.037 -0.238 0.000 0.627 166 A CB -0.746 18.133 19.000 -0.202 0.000 0.818 166 A HN 0.556 nan 8.150 nan 0.000 0.445 167 D N -0.605 119.623 120.400 -0.285 0.000 2.117 167 D HA -0.109 4.582 4.640 0.084 0.000 0.197 167 D C 1.760 177.843 176.300 -0.361 0.000 0.987 167 D CA 1.526 55.341 54.000 -0.309 0.000 0.829 167 D CB -0.075 40.526 40.800 -0.332 0.000 0.961 167 D HN 0.160 nan 8.370 nan 0.000 0.460 168 V N -0.303 119.350 119.914 -0.436 0.000 2.453 168 V HA -0.145 4.026 4.120 0.084 0.000 0.247 168 V C 2.603 178.551 176.094 -0.244 0.000 1.048 168 V CA 0.940 63.004 62.300 -0.393 0.000 1.049 168 V CB -0.177 31.326 31.823 -0.534 0.000 0.672 168 V HN 0.128 nan 8.190 nan 0.000 0.457 169 V N -0.145 119.652 119.914 -0.194 0.000 2.295 169 V HA -0.289 3.881 4.120 0.084 0.000 0.246 169 V C 2.543 178.618 176.094 -0.033 0.000 1.049 169 V CA 2.269 64.517 62.300 -0.086 0.000 1.024 169 V CB -0.575 31.210 31.823 -0.063 0.000 0.648 169 V HN 0.547 nan 8.190 nan 0.000 0.447 170 Q N -0.289 119.466 119.800 -0.073 0.000 2.119 170 Q HA -0.151 4.240 4.340 0.084 0.000 0.201 170 Q C 2.383 178.393 176.000 0.017 0.000 0.972 170 Q CA 1.981 57.778 55.803 -0.010 0.000 0.847 170 Q CB -0.081 28.611 28.738 -0.076 0.000 0.903 170 Q HN 0.653 nan 8.270 nan 0.000 0.433 171 S N -0.091 115.540 115.700 -0.115 0.000 2.383 171 S HA -0.080 4.440 4.470 0.084 0.000 0.227 171 S C 1.950 176.618 174.600 0.113 0.000 1.026 171 S CA 1.470 59.608 58.200 -0.103 0.000 0.981 171 S CB -0.284 62.725 63.200 -0.318 0.000 0.818 171 S HN 0.433 nan 8.310 nan 0.000 0.472 172 T N 0.746 115.317 114.554 0.029 0.000 2.788 172 T HA -0.149 4.251 4.350 0.084 0.000 0.268 172 T C 1.715 176.478 174.700 0.105 0.000 1.044 172 T CA 1.726 63.846 62.100 0.033 0.000 1.139 172 T CB -0.412 68.443 68.868 -0.021 0.000 0.867 172 T HN 0.579 nan 8.240 nan 0.000 0.454 173 H N 0.930 120.026 119.070 0.043 0.000 2.353 173 H HA -0.023 4.583 4.556 0.084 0.000 0.300 173 H C 1.974 177.368 175.328 0.109 0.000 1.090 173 H CA 1.497 57.584 56.048 0.065 0.000 1.327 173 H CB -0.582 29.211 29.762 0.052 0.000 1.383 173 H HN 0.151 nan 8.280 nan 0.000 0.508 174 V N 0.668 120.589 119.914 0.012 0.000 2.307 174 V HA -0.215 3.955 4.120 0.084 0.000 0.245 174 V C 2.768 178.919 176.094 0.095 0.000 1.045 174 V CA 1.714 64.038 62.300 0.040 0.000 1.024 174 V CB -0.654 31.367 31.823 0.329 0.000 0.651 174 V HN 0.401 nan 8.190 nan 0.000 0.449 175 L N -0.671 120.663 121.223 0.185 0.000 2.079 175 L HA -0.202 4.188 4.340 0.084 0.000 0.210 175 L C 2.397 179.377 176.870 0.183 0.000 1.081 175 L CA 1.492 56.443 54.840 0.184 0.000 0.752 175 L CB -0.532 41.589 42.059 0.103 0.000 0.896 175 L HN 0.312 nan 8.230 nan 0.000 0.433 176 L N -0.952 120.339 121.223 0.112 0.000 2.201 176 L HA -0.149 4.241 4.340 0.084 0.000 0.212 176 L C 2.200 179.133 176.870 0.104 0.000 1.105 176 L CA 0.765 55.681 54.840 0.127 0.000 0.775 176 L CB -0.214 41.895 42.059 0.083 0.000 0.913 176 L HN 0.171 nan 8.230 nan 0.000 0.440 177 S N -1.743 113.969 115.700 0.020 0.000 2.593 177 S HA -0.018 4.502 4.470 0.084 0.000 0.217 177 S C 0.917 175.535 174.600 0.029 0.000 0.966 177 S CA 0.008 58.206 58.200 -0.004 0.000 0.914 177 S CB -0.161 62.980 63.200 -0.098 0.000 0.776 177 S HN 0.320 nan 8.310 nan 0.000 0.523 178 T N 3.272 117.868 114.554 0.070 0.000 2.946 178 T HA 0.078 4.478 4.350 0.084 0.000 0.311 178 T C -1.664 173.052 174.700 0.027 0.000 1.063 178 T CA -1.346 60.788 62.100 0.057 0.000 1.139 178 T CB 0.700 69.634 68.868 0.109 0.000 0.994 178 T HN 0.009 nan 8.240 nan 0.000 0.547 179 P HA -0.061 nan 4.420 nan 0.000 0.216 179 P C 1.143 178.426 177.300 -0.028 0.000 1.153 179 P CA 1.181 64.271 63.100 -0.016 0.000 0.858 179 P CB -0.020 31.663 31.700 -0.029 0.000 0.789 180 A N -1.362 121.432 122.820 -0.044 0.000 2.225 180 A HA -0.080 4.290 4.320 0.084 0.000 0.215 180 A C 1.759 179.299 177.584 -0.073 0.000 1.164 180 A CA 1.170 53.164 52.037 -0.071 0.000 0.710 180 A CB -1.252 17.684 19.000 -0.108 0.000 0.780 180 A HN 0.200 nan 8.150 nan 0.000 0.473 181 L N -0.065 121.140 121.223 -0.030 0.000 2.906 181 L HA 0.132 4.523 4.340 0.084 0.000 0.255 181 L C 0.014 176.874 176.870 -0.017 0.000 1.166 181 L CA -0.388 54.437 54.840 -0.025 0.000 0.977 181 L CB 0.045 42.172 42.059 0.114 0.000 1.313 181 L HN 0.482 nan 8.230 nan 0.000 0.549 182 E N 1.112 121.303 120.200 -0.014 0.000 2.480 182 E HA 0.179 4.580 4.350 0.084 0.000 0.258 182 E C 1.010 177.593 176.600 -0.027 0.000 0.984 182 E CA 0.505 56.903 56.400 -0.004 0.000 0.930 182 E CB 0.673 30.370 29.700 -0.006 0.000 0.936 182 E HN 0.208 nan 8.360 nan 0.000 0.466 183 A N 2.144 124.962 122.820 -0.004 0.000 3.132 183 A HA -0.251 4.120 4.320 0.084 0.000 0.266 183 A C 1.212 178.757 177.584 -0.065 0.000 1.216 183 A CA 1.138 53.166 52.037 -0.015 0.000 0.985 183 A CB -2.201 16.786 19.000 -0.021 0.000 1.102 183 A HN 0.514 nan 8.150 nan 0.000 0.833 184 V N -1.804 118.025 119.914 -0.141 0.000 2.407 184 V HA 0.056 4.227 4.120 0.084 0.000 0.245 184 V C 1.227 177.076 176.094 -0.409 0.000 1.041 184 V CA 1.912 64.002 62.300 -0.349 0.000 1.040 184 V CB -0.449 31.013 31.823 -0.600 0.000 0.671 184 V HN 0.525 nan 8.190 nan 0.000 0.455 185 F N 0.633 120.598 119.950 0.025 0.000 2.425 185 F HA 0.487 5.066 4.527 0.086 0.000 0.331 185 F C 0.979 176.807 175.800 0.046 0.000 1.085 185 F CA -1.013 57.010 58.000 0.038 0.000 1.028 185 F CB 0.872 39.900 39.000 0.047 0.000 1.177 185 F HN -0.034 nan 8.300 nan 0.000 0.487 186 T N -2.215 112.496 114.554 0.262 0.000 2.754 186 T HA 0.123 4.523 4.350 0.084 0.000 0.286 186 T C 0.821 175.639 174.700 0.196 0.000 0.997 186 T CA -0.686 61.521 62.100 0.178 0.000 0.982 186 T CB 0.766 69.728 68.868 0.158 0.000 1.027 186 T HN 0.523 nan 8.240 nan 0.000 0.529 187 D N -0.182 120.328 120.400 0.183 0.000 2.144 187 D HA -0.081 4.609 4.640 0.084 0.000 0.199 187 D C 1.943 178.469 176.300 0.376 0.000 0.984 187 D CA 0.763 54.911 54.000 0.247 0.000 0.834 187 D CB -0.153 40.739 40.800 0.153 0.000 0.955 187 D HN 0.353 nan 8.370 nan 0.000 0.465 188 L N 1.490 122.943 121.223 0.384 0.000 2.083 188 L HA -0.136 4.254 4.340 0.084 0.000 0.209 188 L C 1.962 178.868 176.870 0.059 0.000 1.083 188 L CA 1.654 56.606 54.840 0.186 0.000 0.752 188 L CB -0.342 41.812 42.059 0.158 0.000 0.899 188 L HN -0.059 nan 8.230 nan 0.000 0.433 189 E N -0.687 119.580 120.200 0.112 0.000 2.107 189 E HA -0.181 4.219 4.350 0.084 0.000 0.191 189 E C 2.288 178.883 176.600 -0.008 0.000 0.982 189 E CA 1.330 57.766 56.400 0.061 0.000 0.809 189 E CB -0.122 29.665 29.700 0.144 0.000 0.756 189 E HN 0.521 nan 8.360 nan 0.000 0.459 190 I N 0.807 121.408 120.570 0.051 0.000 2.179 190 I HA -0.258 3.962 4.170 0.084 0.000 0.242 190 I C 2.444 178.571 176.117 0.016 0.000 1.088 190 I CA 0.576 61.894 61.300 0.030 0.000 1.357 190 I CB -0.134 37.922 38.000 0.093 0.000 1.051 190 I HN 0.150 nan 8.210 nan 0.000 0.409 191 L N 1.221 122.449 121.223 0.008 0.000 2.043 191 L HA -0.218 4.173 4.340 0.084 0.000 0.212 191 L C 2.535 179.436 176.870 0.051 0.000 1.075 191 L CA 2.262 57.074 54.840 -0.047 0.000 0.752 191 L CB -0.772 41.137 42.059 -0.250 0.000 0.891 191 L HN 0.209 nan 8.230 nan 0.000 0.432 192 A N -0.557 122.268 122.820 0.008 0.000 1.877 192 A HA -0.097 4.273 4.320 0.084 0.000 0.216 192 A C 2.458 180.103 177.584 0.101 0.000 1.186 192 A CA 1.898 53.975 52.037 0.067 0.000 0.620 192 A CB -1.233 17.778 19.000 0.019 0.000 0.822 192 A HN 0.598 nan 8.150 nan 0.000 0.443 193 A N -0.243 122.589 122.820 0.020 0.000 1.933 193 A HA -0.061 4.309 4.320 0.084 0.000 0.218 193 A C 2.126 179.734 177.584 0.040 0.000 1.175 193 A CA 1.553 53.583 52.037 -0.012 0.000 0.628 193 A CB -0.554 18.385 19.000 -0.101 0.000 0.814 193 A HN 0.508 nan 8.150 nan 0.000 0.444 194 I N -2.186 118.442 120.570 0.096 0.000 2.233 194 I HA -0.153 4.067 4.170 0.084 0.000 0.243 194 I C 2.328 178.581 176.117 0.225 0.000 1.093 194 I CA 1.290 62.679 61.300 0.149 0.000 1.380 194 I CB -0.322 37.788 38.000 0.182 0.000 1.067 194 I HN 0.425 nan 8.210 nan 0.000 0.413 195 F N 2.019 122.066 119.950 0.161 0.000 2.134 195 F HA -0.196 4.381 4.527 0.083 0.000 0.299 195 F C 2.469 178.336 175.800 0.110 0.000 1.097 195 F CA 1.311 59.428 58.000 0.196 0.000 1.264 195 F CB -0.387 38.770 39.000 0.260 0.000 1.001 195 F HN -0.004 nan 8.300 nan 0.000 0.479 196 A N -0.423 122.439 122.820 0.071 0.000 1.908 196 A HA -0.200 4.170 4.320 0.084 0.000 0.218 196 A C 2.380 179.929 177.584 -0.058 0.000 1.181 196 A CA 2.180 54.196 52.037 -0.036 0.000 0.627 196 A CB -1.336 17.696 19.000 0.054 0.000 0.818 196 A HN 0.443 nan 8.150 nan 0.000 0.445 197 S N -0.267 115.410 115.700 -0.039 0.000 2.382 197 S HA -0.038 4.482 4.470 0.084 0.000 0.228 197 S C 2.266 176.870 174.600 0.006 0.000 1.027 197 S CA 1.165 59.322 58.200 -0.072 0.000 0.991 197 S CB -0.440 62.703 63.200 -0.095 0.000 0.823 197 S HN 0.811 nan 8.310 nan 0.000 0.469 198 A N 1.636 124.431 122.820 -0.042 0.000 1.930 198 A HA -0.000 4.370 4.320 0.084 0.000 0.217 198 A C 2.063 179.641 177.584 -0.009 0.000 1.175 198 A CA 1.394 53.404 52.037 -0.046 0.000 0.627 198 A CB -0.645 18.335 19.000 -0.034 0.000 0.815 198 A HN 0.692 nan 8.150 nan 0.000 0.443 199 I N -3.601 116.875 120.570 -0.158 0.000 3.968 199 I HA 0.049 4.269 4.170 0.084 0.000 0.328 199 I C 1.986 178.052 176.117 -0.084 0.000 1.290 199 I CA 0.766 61.974 61.300 -0.153 0.000 1.163 199 I CB -0.591 37.152 38.000 -0.430 0.000 1.024 199 I HN 0.474 nan 8.210 nan 0.000 0.413 200 H N 1.203 120.214 119.070 -0.097 0.000 2.496 200 H HA -0.212 4.397 4.556 0.089 0.000 0.296 200 H C 0.135 175.322 175.328 -0.236 0.000 1.107 200 H CA 1.918 57.921 56.048 -0.075 0.000 1.263 200 H CB -0.273 29.470 29.762 -0.031 0.000 1.369 200 H HN 0.431 nan 8.280 nan 0.000 0.541 201 D N 0.728 120.619 120.400 -0.849 0.000 2.582 201 D HA 0.127 4.818 4.640 0.084 0.000 0.246 201 D C -0.254 175.566 176.300 -0.799 0.000 1.334 201 D CA -0.286 53.057 54.000 -1.095 0.000 0.805 201 D CB 0.722 41.221 40.800 -0.501 0.000 1.087 201 D HN 0.108 nan 8.370 nan 0.000 0.499 202 V N 1.555 121.014 119.914 -0.758 0.000 2.599 202 V HA -0.014 4.157 4.120 0.084 0.000 0.300 202 V C 0.527 176.396 176.094 -0.375 0.000 1.034 202 V CA 0.795 62.468 62.300 -1.045 0.000 1.115 202 V CB 0.703 32.124 31.823 -0.669 0.000 0.934 202 V HN 0.376 nan 8.190 nan 0.000 0.485 203 D N 3.533 123.700 120.400 -0.388 0.000 2.835 203 D HA -0.217 4.473 4.640 0.084 0.000 0.230 203 D C 0.000 176.236 176.300 -0.107 0.000 1.130 203 D CA 1.083 55.041 54.000 -0.071 0.000 0.738 203 D CB -1.420 39.440 40.800 0.100 0.000 1.090 203 D HN 0.847 nan 8.370 nan 0.000 0.433 204 H N 0.286 119.191 119.070 -0.275 0.000 2.819 204 H HA 0.186 4.792 4.556 0.084 0.000 0.303 204 H C -1.417 173.682 175.328 -0.381 0.000 1.058 204 H CA -0.825 55.150 56.048 -0.122 0.000 1.471 204 H CB 1.338 31.060 29.762 -0.065 0.000 1.480 204 H HN 0.134 nan 8.280 nan 0.000 0.517 205 P HA -0.005 nan 4.420 nan 0.000 0.230 205 P C 0.701 178.059 177.300 0.096 0.000 1.158 205 P CA 1.426 64.503 63.100 -0.037 0.000 0.769 205 P CB 0.486 32.162 31.700 -0.040 0.000 0.807 206 G N -0.594 108.399 108.800 0.322 0.000 2.141 206 G HA2 -0.153 3.857 3.960 0.084 0.000 0.231 206 G HA3 -0.153 3.857 3.960 0.084 0.000 0.231 206 G C 0.029 175.000 174.900 0.119 0.000 0.984 206 G CA 0.032 45.292 45.100 0.266 0.000 0.660 206 G HN 0.581 nan 8.290 nan 0.000 0.525 207 V N -1.870 118.049 119.914 0.008 0.000 3.040 207 V HA 0.951 5.121 4.120 0.084 0.000 0.312 207 V C 0.579 176.617 176.094 -0.094 0.000 1.115 207 V CA -0.163 62.029 62.300 -0.181 0.000 0.998 207 V CB 1.486 32.957 31.823 -0.586 0.000 1.042 207 V HN 1.344 nan 8.190 nan 0.000 0.433 208 S N 1.498 117.155 115.700 -0.072 0.000 2.608 208 S HA 0.254 4.774 4.470 0.084 0.000 0.261 208 S C 0.766 175.370 174.600 0.007 0.000 1.314 208 S CA -0.132 58.051 58.200 -0.029 0.000 0.992 208 S CB 0.330 63.502 63.200 -0.047 0.000 0.935 208 S HN 0.805 nan 8.310 nan 0.000 0.564 209 N N 0.548 119.245 118.700 -0.006 0.000 2.223 209 N HA -0.131 4.659 4.740 0.084 0.000 0.185 209 N C 1.712 177.242 175.510 0.034 0.000 1.016 209 N CA 1.228 54.278 53.050 0.000 0.000 0.863 209 N CB -0.588 37.896 38.487 -0.005 0.000 0.983 209 N HN 0.729 nan 8.380 nan 0.000 0.429 210 Q N 0.127 119.951 119.800 0.040 0.000 2.119 210 Q HA -0.031 4.359 4.340 0.084 0.000 0.201 210 Q C 1.738 177.775 176.000 0.061 0.000 0.972 210 Q CA 1.056 56.881 55.803 0.036 0.000 0.847 210 Q CB -0.444 28.308 28.738 0.023 0.000 0.903 210 Q HN 0.359 nan 8.270 nan 0.000 0.433 211 F N -0.321 119.598 119.950 -0.051 0.000 2.163 211 F HA -0.040 4.535 4.527 0.079 0.000 0.297 211 F C 1.461 177.237 175.800 -0.040 0.000 1.094 211 F CA 1.086 59.060 58.000 -0.043 0.000 1.290 211 F CB -0.072 38.901 39.000 -0.045 0.000 1.017 211 F HN 0.077 nan 8.300 nan 0.000 0.483 212 L N -0.235 121.136 121.223 0.246 0.000 2.201 212 L HA -0.196 4.195 4.340 0.084 0.000 0.212 212 L C 2.309 179.184 176.870 0.008 0.000 1.105 212 L CA 1.028 55.943 54.840 0.125 0.000 0.775 212 L CB -0.556 41.542 42.059 0.065 0.000 0.913 212 L HN 0.218 nan 8.230 nan 0.000 0.440 213 I N -0.389 120.178 120.570 -0.006 0.000 2.235 213 I HA -0.199 4.021 4.170 0.084 0.000 0.241 213 I C 2.059 178.135 176.117 -0.070 0.000 1.085 213 I CA 0.810 62.093 61.300 -0.029 0.000 1.378 213 I CB -0.323 37.668 38.000 -0.014 0.000 1.076 213 I HN 0.254 nan 8.210 nan 0.000 0.415 214 N N 0.591 119.226 118.700 -0.108 0.000 2.205 214 N HA -0.161 4.629 4.740 0.084 0.000 0.186 214 N C 1.707 177.109 175.510 -0.180 0.000 1.015 214 N CA 1.953 54.915 53.050 -0.146 0.000 0.862 214 N CB -0.650 37.724 38.487 -0.187 0.000 0.986 214 N HN 0.455 nan 8.380 nan 0.000 0.429 215 T N -2.583 111.832 114.554 -0.231 0.000 3.169 215 T HA 0.107 4.507 4.350 0.084 0.000 0.250 215 T C 0.330 174.965 174.700 -0.108 0.000 1.111 215 T CA -0.329 61.649 62.100 -0.203 0.000 1.010 215 T CB -0.157 68.549 68.868 -0.270 0.000 0.984 215 T HN 0.029 nan 8.240 nan 0.000 0.537 216 N N 2.218 120.868 118.700 -0.084 0.000 2.727 216 N HA -0.155 4.635 4.740 0.084 0.000 0.249 216 N C 0.045 175.528 175.510 -0.045 0.000 1.048 216 N CA 1.041 54.057 53.050 -0.056 0.000 0.714 216 N CB -1.677 36.779 38.487 -0.050 0.000 0.959 216 N HN 0.929 nan 8.380 nan 0.000 0.544 217 S N -0.930 114.746 115.700 -0.039 0.000 2.573 217 S HA 0.044 4.564 4.470 0.084 0.000 0.277 217 S C 1.369 175.946 174.600 -0.039 0.000 1.346 217 S CA 0.036 58.221 58.200 -0.026 0.000 1.034 217 S CB 1.788 64.986 63.200 -0.004 0.000 0.879 217 S HN 0.403 nan 8.310 nan 0.000 0.528 218 E N 1.193 121.366 120.200 -0.044 0.000 2.160 218 E HA -0.155 4.245 4.350 0.084 0.000 0.195 218 E C 1.666 178.210 176.600 -0.093 0.000 0.991 218 E CA 1.077 57.439 56.400 -0.063 0.000 0.810 218 E CB -0.216 29.451 29.700 -0.055 0.000 0.742 218 E HN 0.788 nan 8.360 nan 0.000 0.466 219 L N 0.235 121.403 121.223 -0.091 0.000 2.017 219 L HA -0.170 4.221 4.340 0.084 0.000 0.208 219 L C 2.675 179.532 176.870 -0.022 0.000 1.073 219 L CA 1.127 55.912 54.840 -0.092 0.000 0.745 219 L CB -0.500 41.478 42.059 -0.135 0.000 0.894 219 L HN 0.251 nan 8.230 nan 0.000 0.432 220 A N -0.051 122.760 122.820 -0.015 0.000 1.908 220 A HA -0.254 4.116 4.320 0.084 0.000 0.218 220 A C 2.155 179.732 177.584 -0.012 0.000 1.181 220 A CA 1.917 53.960 52.037 0.009 0.000 0.627 220 A CB -0.697 18.299 19.000 -0.006 0.000 0.818 220 A HN 0.386 nan 8.150 nan 0.000 0.445 221 L N -1.281 119.911 121.223 -0.051 0.000 2.093 221 L HA -0.052 4.339 4.340 0.084 0.000 0.208 221 L C 2.291 179.093 176.870 -0.113 0.000 1.085 221 L CA 2.708 57.508 54.840 -0.066 0.000 0.755 221 L CB -0.554 41.465 42.059 -0.065 0.000 0.904 221 L HN 0.400 nan 8.230 nan 0.000 0.435 222 M N -1.205 118.271 119.600 -0.208 0.000 2.254 222 M HA -0.117 4.414 4.480 0.084 0.000 0.265 222 M C 0.792 176.805 176.300 -0.478 0.000 1.066 222 M CA 1.639 56.709 55.300 -0.383 0.000 1.123 222 M CB -0.359 31.906 32.600 -0.559 0.000 1.388 222 M HN 0.296 nan 8.290 nan 0.000 0.425 223 Y N 0.810 121.099 120.300 -0.018 0.000 2.708 223 Y HA 0.356 4.951 4.550 0.074 0.000 0.287 223 Y C 0.281 176.175 175.900 -0.011 0.000 1.145 223 Y CA -1.049 57.044 58.100 -0.011 0.000 1.249 223 Y CB -1.069 37.382 38.460 -0.015 0.000 1.152 223 Y HN 0.264 nan 8.280 nan 0.000 0.532 224 N N 1.787 120.525 118.700 0.063 0.000 2.698 224 N HA -0.283 4.507 4.740 0.084 0.000 0.258 224 N C -0.153 175.388 175.510 0.053 0.000 0.978 224 N CA 1.516 54.592 53.050 0.042 0.000 0.777 224 N CB -0.799 37.711 38.487 0.038 0.000 0.907 224 N HN 0.584 nan 8.380 nan 0.000 0.543 225 D N -2.778 117.655 120.400 0.055 0.000 3.028 225 D HA -0.178 4.512 4.640 0.084 0.000 0.211 225 D C -0.727 175.601 176.300 0.046 0.000 1.136 225 D CA 1.532 55.558 54.000 0.042 0.000 0.987 225 D CB -1.187 39.625 40.800 0.020 0.000 1.128 225 D HN 0.473 nan 8.370 nan 0.000 0.406 226 S N 0.227 115.966 115.700 0.065 0.000 2.410 226 S HA 0.342 4.862 4.470 0.084 0.000 0.304 226 S C 0.439 175.053 174.600 0.023 0.000 1.095 226 S CA -0.304 57.923 58.200 0.045 0.000 1.089 226 S CB 1.851 65.081 63.200 0.050 0.000 0.968 226 S HN 0.193 nan 8.310 nan 0.000 0.480 227 S N 1.688 117.390 115.700 0.003 0.000 3.524 227 S HA -0.128 4.393 4.470 0.084 0.000 0.377 227 S C 1.329 175.873 174.600 -0.093 0.000 0.949 227 S CA 0.276 58.458 58.200 -0.030 0.000 1.264 227 S CB -1.438 61.745 63.200 -0.029 0.000 0.918 227 S HN 0.629 nan 8.310 nan 0.000 0.517 228 V N 1.169 121.050 119.914 -0.056 0.000 2.223 228 V HA -0.241 3.929 4.120 0.084 0.000 0.244 228 V C 2.290 178.264 176.094 -0.199 0.000 1.045 228 V CA 2.405 64.668 62.300 -0.061 0.000 1.000 228 V CB -0.523 31.311 31.823 0.019 0.000 0.635 228 V HN 0.700 nan 8.190 nan 0.000 0.445 229 L N -0.365 120.732 121.223 -0.211 0.000 2.013 229 L HA -0.249 4.142 4.340 0.084 0.000 0.212 229 L C 2.684 179.182 176.870 -0.620 0.000 1.073 229 L CA 1.803 56.395 54.840 -0.413 0.000 0.753 229 L CB -0.658 41.221 42.059 -0.301 0.000 0.890 229 L HN 0.347 nan 8.230 nan 0.000 0.432 230 E N -0.111 119.953 120.200 -0.226 0.000 2.077 230 E HA -0.182 4.219 4.350 0.084 0.000 0.193 230 E C 2.009 178.511 176.600 -0.163 0.000 0.989 230 E CA 0.979 57.355 56.400 -0.039 0.000 0.800 230 E CB -0.288 29.444 29.700 0.052 0.000 0.746 230 E HN 0.350 nan 8.360 nan 0.000 0.452 231 N N -0.100 118.399 118.700 -0.335 0.000 2.120 231 N HA -0.185 4.605 4.740 0.084 0.000 0.188 231 N C 1.804 177.025 175.510 -0.482 0.000 1.024 231 N CA 1.238 53.975 53.050 -0.522 0.000 0.852 231 N CB -0.254 37.562 38.487 -1.118 0.000 1.003 231 N HN 0.254 nan 8.380 nan 0.000 0.424 232 H N 1.019 119.730 119.070 -0.599 0.000 2.321 232 H HA -0.067 4.519 4.556 0.050 0.000 0.300 232 H C 1.841 177.063 175.328 -0.178 0.000 1.087 232 H CA 1.796 57.678 56.048 -0.277 0.000 1.319 232 H CB -0.231 29.382 29.762 -0.249 0.000 1.379 232 H HN 0.306 nan 8.280 nan 0.000 0.501 233 H N 0.000 118.982 119.070 -0.147 0.000 2.319 233 H HA -0.135 4.469 4.556 0.080 0.000 0.297 233 H C 2.684 177.916 175.328 -0.159 0.000 1.097 233 H CA 1.526 57.450 56.048 -0.208 0.000 1.285 233 H CB -0.651 29.033 29.762 -0.130 0.000 1.368 233 H HN 0.347 nan 8.280 nan 0.000 0.495 234 L N 0.175 121.430 121.223 0.054 0.000 1.994 234 L HA -0.174 4.217 4.340 0.084 0.000 0.208 234 L C 2.938 179.952 176.870 0.240 0.000 1.071 234 L CA 1.170 56.092 54.840 0.136 0.000 0.745 234 L CB -0.583 41.611 42.059 0.226 0.000 0.892 234 L HN 0.235 nan 8.230 nan 0.000 0.431 235 A N -0.551 122.377 122.820 0.179 0.000 1.908 235 A HA -0.185 4.185 4.320 0.084 0.000 0.218 235 A C 2.323 179.992 177.584 0.142 0.000 1.181 235 A CA 2.084 54.255 52.037 0.224 0.000 0.627 235 A CB -0.942 18.197 19.000 0.232 0.000 0.818 235 A HN 0.221 nan 8.150 nan 0.000 0.445 236 V N -0.154 119.737 119.914 -0.039 0.000 2.295 236 V HA -0.172 3.998 4.120 0.084 0.000 0.246 236 V C 2.855 178.923 176.094 -0.042 0.000 1.049 236 V CA 1.954 64.191 62.300 -0.104 0.000 1.024 236 V CB -1.529 30.123 31.823 -0.285 0.000 0.648 236 V HN 0.626 nan 8.190 nan 0.000 0.447 237 G N -0.513 108.246 108.800 -0.068 0.000 2.476 237 G HA2 -0.284 3.727 3.960 0.084 0.000 0.218 237 G HA3 -0.284 3.727 3.960 0.084 0.000 0.218 237 G C 1.448 176.419 174.900 0.118 0.000 1.164 237 G CA 1.166 46.225 45.100 -0.067 0.000 0.768 237 G HN 0.461 nan 8.290 nan 0.000 0.560 238 F N 0.896 121.001 119.950 0.258 0.000 2.206 238 F HA 0.134 4.709 4.527 0.080 0.000 0.298 238 F C 2.491 178.401 175.800 0.183 0.000 1.090 238 F CA 1.305 59.462 58.000 0.262 0.000 1.323 238 F CB -0.177 38.935 39.000 0.187 0.000 1.028 238 F HN 0.053 nan 8.300 nan 0.000 0.492 239 K N 1.049 121.626 120.400 0.295 0.000 2.097 239 K HA -0.083 4.287 4.320 0.084 0.000 0.206 239 K C 1.802 178.487 176.600 0.141 0.000 1.049 239 K CA 1.334 57.728 56.287 0.179 0.000 0.933 239 K CB -0.677 31.889 32.500 0.110 0.000 0.717 239 K HN 0.261 nan 8.250 nan 0.000 0.442 240 L N 0.496 121.797 121.223 0.130 0.000 2.353 240 L HA -0.111 4.280 4.340 0.084 0.000 0.220 240 L C 1.989 179.025 176.870 0.277 0.000 1.133 240 L CA 0.576 55.482 54.840 0.110 0.000 0.798 240 L CB -0.374 41.674 42.059 -0.017 0.000 0.922 240 L HN 0.170 nan 8.230 nan 0.000 0.445 241 L N -0.694 120.720 121.223 0.318 0.000 2.265 241 L HA -0.224 4.166 4.340 0.084 0.000 0.215 241 L C 2.294 179.243 176.870 0.131 0.000 1.117 241 L CA 1.095 56.045 54.840 0.185 0.000 0.782 241 L CB -0.312 41.824 42.059 0.129 0.000 0.914 241 L HN 0.368 nan 8.230 nan 0.000 0.441 242 Q N -0.582 119.296 119.800 0.129 0.000 2.432 242 Q HA 0.014 4.404 4.340 0.084 0.000 0.205 242 Q C 0.333 176.378 176.000 0.075 0.000 0.945 242 Q CA 0.115 55.972 55.803 0.090 0.000 0.924 242 Q CB 0.291 29.080 28.738 0.084 0.000 1.016 242 Q HN 0.508 nan 8.270 nan 0.000 0.503 243 E N 1.122 121.372 120.200 0.084 0.000 2.397 243 E HA -0.010 4.390 4.350 0.084 0.000 0.254 243 E C -0.229 176.407 176.600 0.061 0.000 1.231 243 E CA -0.298 56.141 56.400 0.066 0.000 0.954 243 E CB 0.425 30.162 29.700 0.061 0.000 1.024 243 E HN -0.033 nan 8.360 nan 0.000 0.481 244 E N 1.642 121.871 120.200 0.049 0.000 2.493 244 E HA -0.166 4.234 4.350 0.084 0.000 0.255 244 E C -0.123 176.502 176.600 0.041 0.000 0.999 244 E CA 0.710 57.133 56.400 0.040 0.000 0.934 244 E CB -0.468 29.251 29.700 0.032 0.000 0.940 244 E HN 0.622 nan 8.360 nan 0.000 0.473 245 N N 3.074 121.796 118.700 0.036 0.000 2.735 245 N HA -0.268 4.523 4.740 0.084 0.000 0.248 245 N C -0.475 175.062 175.510 0.045 0.000 1.083 245 N CA 0.492 53.561 53.050 0.032 0.000 0.703 245 N CB -1.136 37.365 38.487 0.025 0.000 1.005 245 N HN 0.509 nan 8.380 nan 0.000 0.550 246 C N -0.583 118.755 119.300 0.064 0.000 3.183 246 C HA 0.151 4.661 4.460 0.084 0.000 0.285 246 C C 0.693 175.690 174.990 0.012 0.000 1.313 246 C CA -0.338 58.754 59.018 0.124 0.000 1.711 246 C CB -0.439 27.439 27.740 0.229 0.000 2.135 246 C HN 0.432 nan 8.230 nan 0.000 0.651 247 D N 2.136 122.513 120.400 -0.039 0.000 2.508 247 D HA 0.117 4.807 4.640 0.084 0.000 0.224 247 D C 1.372 177.540 176.300 -0.221 0.000 1.171 247 D CA -0.149 53.778 54.000 -0.122 0.000 1.006 247 D CB -0.152 40.633 40.800 -0.026 0.000 1.073 247 D HN 0.592 nan 8.370 nan 0.000 0.513 248 I N -1.301 118.975 120.570 -0.491 0.000 2.916 248 I HA -0.073 4.147 4.170 0.084 0.000 0.267 248 I C 0.476 176.297 176.117 -0.494 0.000 1.263 248 I CA 0.690 61.672 61.300 -0.531 0.000 1.471 248 I CB -0.342 37.206 38.000 -0.754 0.000 1.089 248 I HN 0.015 nan 8.210 nan 0.000 0.468 249 F N 2.147 122.001 119.950 -0.161 0.000 2.641 249 F HA 0.165 4.741 4.527 0.082 0.000 0.302 249 F C 2.366 178.130 175.800 -0.060 0.000 1.098 249 F CA -0.461 57.458 58.000 -0.136 0.000 1.318 249 F CB -0.675 38.203 39.000 -0.204 0.000 1.035 249 F HN 0.229 nan 8.300 nan 0.000 0.551 250 Q N -0.059 119.786 119.800 0.076 0.000 2.297 250 Q HA -0.197 4.194 4.340 0.084 0.000 0.208 250 Q C 0.609 176.654 176.000 0.075 0.000 0.981 250 Q CA 1.721 57.562 55.803 0.064 0.000 0.876 250 Q CB -0.385 28.372 28.738 0.032 0.000 0.921 250 Q HN 0.257 nan 8.270 nan 0.000 0.446 251 N N -0.071 118.688 118.700 0.099 0.000 2.203 251 N HA 0.181 4.971 4.740 0.084 0.000 0.207 251 N C -0.705 174.880 175.510 0.125 0.000 1.130 251 N CA -0.052 53.058 53.050 0.100 0.000 0.861 251 N CB 0.486 39.032 38.487 0.099 0.000 1.005 251 N HN 0.130 nan 8.380 nan 0.000 0.507 252 L N 1.141 122.446 121.223 0.136 0.000 2.418 252 L HA 0.181 4.572 4.340 0.084 0.000 0.265 252 L C 1.382 178.295 176.870 0.071 0.000 1.143 252 L CA -0.080 54.837 54.840 0.128 0.000 0.809 252 L CB 0.787 42.891 42.059 0.076 0.000 1.124 252 L HN 0.094 nan 8.230 nan 0.000 0.456 253 T N -1.063 113.527 114.554 0.061 0.000 2.766 253 T HA 0.147 4.547 4.350 0.084 0.000 0.295 253 T C 1.111 175.816 174.700 0.009 0.000 1.024 253 T CA -0.423 61.697 62.100 0.034 0.000 1.018 253 T CB 0.694 69.581 68.868 0.032 0.000 1.002 253 T HN 0.497 nan 8.240 nan 0.000 0.532 254 K N 0.738 121.138 120.400 0.000 0.000 2.063 254 K HA -0.106 4.264 4.320 0.084 0.000 0.208 254 K C 2.152 178.734 176.600 -0.030 0.000 1.048 254 K CA 1.728 58.005 56.287 -0.017 0.000 0.928 254 K CB -0.585 31.907 32.500 -0.015 0.000 0.713 254 K HN 0.615 nan 8.250 nan 0.000 0.442 255 K N 0.831 121.220 120.400 -0.018 0.000 2.057 255 K HA -0.101 4.270 4.320 0.084 0.000 0.207 255 K C 2.064 178.645 176.600 -0.031 0.000 1.049 255 K CA 1.780 58.053 56.287 -0.023 0.000 0.931 255 K CB -0.223 32.272 32.500 -0.009 0.000 0.714 255 K HN 0.375 nan 8.250 nan 0.000 0.440 256 Q N -0.277 119.513 119.800 -0.016 0.000 2.084 256 Q HA -0.094 4.296 4.340 0.084 0.000 0.202 256 Q C 2.224 178.159 176.000 -0.109 0.000 0.978 256 Q CA 1.606 57.392 55.803 -0.029 0.000 0.844 256 Q CB -0.102 28.650 28.738 0.024 0.000 0.898 256 Q HN 0.266 nan 8.270 nan 0.000 0.426 257 R N 0.336 120.768 120.500 -0.113 0.000 2.092 257 R HA -0.133 4.257 4.340 0.084 0.000 0.231 257 R C 2.261 178.458 176.300 -0.171 0.000 1.119 257 R CA 1.218 57.209 56.100 -0.181 0.000 0.970 257 R CB -0.061 30.167 30.300 -0.121 0.000 0.864 257 R HN 0.365 nan 8.270 nan 0.000 0.440 258 Q N -0.317 119.411 119.800 -0.119 0.000 2.083 258 Q HA -0.099 4.292 4.340 0.084 0.000 0.198 258 Q C 2.237 178.171 176.000 -0.111 0.000 0.969 258 Q CA 1.429 57.162 55.803 -0.116 0.000 0.838 258 Q CB -0.057 28.627 28.738 -0.091 0.000 0.900 258 Q HN 0.182 nan 8.270 nan 0.000 0.436 259 S N 0.943 116.587 115.700 -0.094 0.000 2.353 259 S HA -0.176 4.344 4.470 0.084 0.000 0.222 259 S C 1.938 176.503 174.600 -0.059 0.000 1.035 259 S CA 1.197 59.356 58.200 -0.069 0.000 1.025 259 S CB -0.323 62.856 63.200 -0.034 0.000 0.902 259 S HN 0.333 nan 8.310 nan 0.000 0.440 260 L N 2.166 123.318 121.223 -0.119 0.000 1.990 260 L HA -0.104 4.287 4.340 0.084 0.000 0.213 260 L C 2.532 179.354 176.870 -0.082 0.000 1.072 260 L CA 2.456 57.198 54.840 -0.164 0.000 0.755 260 L CB -0.770 41.044 42.059 -0.408 0.000 0.889 260 L HN 0.341 nan 8.230 nan 0.000 0.432 261 R N -0.359 120.070 120.500 -0.118 0.000 2.091 261 R HA -0.252 4.138 4.340 0.084 0.000 0.238 261 R C 2.498 178.805 176.300 0.011 0.000 1.136 261 R CA 2.125 58.189 56.100 -0.060 0.000 0.959 261 R CB -0.311 29.834 30.300 -0.257 0.000 0.856 261 R HN 0.466 nan 8.270 nan 0.000 0.437 262 K N 0.151 120.538 120.400 -0.022 0.000 2.002 262 K HA -0.149 4.222 4.320 0.084 0.000 0.209 262 K C 2.180 178.852 176.600 0.120 0.000 1.048 262 K CA 1.905 58.202 56.287 0.016 0.000 0.930 262 K CB -0.071 32.397 32.500 -0.054 0.000 0.714 262 K HN 0.194 nan 8.250 nan 0.000 0.438 263 M N 0.412 120.103 119.600 0.151 0.000 2.108 263 M HA -0.181 4.349 4.480 0.084 0.000 0.261 263 M C 2.215 178.610 176.300 0.158 0.000 1.066 263 M CA 1.384 56.801 55.300 0.196 0.000 1.107 263 M CB -0.298 32.401 32.600 0.164 0.000 1.356 263 M HN 0.013 nan 8.290 nan 0.000 0.406 264 V N 0.952 120.978 119.914 0.186 0.000 2.255 264 V HA -0.282 3.888 4.120 0.084 0.000 0.247 264 V C 2.256 178.493 176.094 0.239 0.000 1.051 264 V CA 1.971 64.418 62.300 0.245 0.000 1.018 264 V CB -0.568 31.508 31.823 0.422 0.000 0.641 264 V HN 0.406 nan 8.190 nan 0.000 0.445 265 I N 0.076 120.809 120.570 0.272 0.000 2.163 265 I HA -0.274 3.946 4.170 0.084 0.000 0.243 265 I C 2.305 178.507 176.117 0.141 0.000 1.085 265 I CA 1.766 63.195 61.300 0.214 0.000 1.347 265 I CB -0.525 37.565 38.000 0.151 0.000 1.044 265 I HN 0.325 nan 8.210 nan 0.000 0.408 266 D N 0.724 121.204 120.400 0.134 0.000 2.149 266 D HA -0.150 4.540 4.640 0.084 0.000 0.198 266 D C 2.226 178.573 176.300 0.078 0.000 0.990 266 D CA 1.414 55.480 54.000 0.111 0.000 0.839 266 D CB -0.131 40.760 40.800 0.151 0.000 0.948 266 D HN 0.368 nan 8.370 nan 0.000 0.460 267 I N 0.119 120.737 120.570 0.080 0.000 2.233 267 I HA -0.187 4.033 4.170 0.084 0.000 0.243 267 I C 2.388 178.542 176.117 0.062 0.000 1.093 267 I CA 0.492 61.822 61.300 0.049 0.000 1.380 267 I CB -0.135 37.886 38.000 0.035 0.000 1.067 267 I HN -0.132 nan 8.210 nan 0.000 0.413 268 V N 1.199 121.169 119.914 0.094 0.000 2.407 268 V HA -0.242 3.928 4.120 0.084 0.000 0.248 268 V C 2.383 178.543 176.094 0.110 0.000 1.055 268 V CA 1.517 63.888 62.300 0.118 0.000 1.049 268 V CB -0.570 31.334 31.823 0.134 0.000 0.662 268 V HN 0.374 nan 8.190 nan 0.000 0.455 269 L N 0.358 121.630 121.223 0.083 0.000 2.131 269 L HA -0.129 4.262 4.340 0.084 0.000 0.210 269 L C 2.609 179.503 176.870 0.039 0.000 1.092 269 L CA 1.399 56.273 54.840 0.056 0.000 0.759 269 L CB -0.725 41.360 42.059 0.044 0.000 0.903 269 L HN 0.374 nan 8.230 nan 0.000 0.435 270 A N -0.103 122.732 122.820 0.025 0.000 2.172 270 A HA -0.137 4.233 4.320 0.084 0.000 0.216 270 A C 2.265 179.811 177.584 -0.062 0.000 1.154 270 A CA 1.622 53.642 52.037 -0.028 0.000 0.701 270 A CB -0.738 18.239 19.000 -0.038 0.000 0.789 270 A HN 0.525 nan 8.150 nan 0.000 0.465 271 T N -2.387 112.190 114.554 0.038 0.000 3.118 271 T HA 0.000 4.401 4.350 0.084 0.000 0.260 271 T C 0.536 175.318 174.700 0.137 0.000 1.139 271 T CA 0.435 62.603 62.100 0.115 0.000 1.085 271 T CB -0.431 68.579 68.868 0.238 0.000 0.934 271 T HN 0.329 nan 8.240 nan 0.000 0.518 272 D N 1.200 121.653 120.400 0.089 0.000 2.401 272 D HA 0.068 4.759 4.640 0.084 0.000 0.254 272 D C 1.266 177.619 176.300 0.088 0.000 1.192 272 D CA -0.374 53.684 54.000 0.097 0.000 0.885 272 D CB 0.651 41.488 40.800 0.062 0.000 1.147 272 D HN -0.078 nan 8.370 nan 0.000 0.478 273 M N 2.597 122.280 119.600 0.138 0.000 2.260 273 M HA -0.172 4.358 4.480 0.084 0.000 0.261 273 M C 1.958 178.348 176.300 0.151 0.000 1.066 273 M CA 1.023 56.425 55.300 0.169 0.000 1.082 273 M CB -1.396 31.306 32.600 0.169 0.000 1.388 273 M HN 0.565 nan 8.290 nan 0.000 0.419 274 S N -0.552 115.211 115.700 0.103 0.000 2.595 274 S HA -0.073 4.447 4.470 0.084 0.000 0.235 274 S C 1.502 176.147 174.600 0.076 0.000 0.974 274 S CA 0.698 58.950 58.200 0.087 0.000 0.942 274 S CB -0.292 62.944 63.200 0.059 0.000 0.766 274 S HN 0.525 nan 8.310 nan 0.000 0.536 275 K N -0.492 119.947 120.400 0.065 0.000 2.358 275 K HA 0.142 4.512 4.320 0.084 0.000 0.200 275 K C 1.394 178.002 176.600 0.014 0.000 1.030 275 K CA 0.236 56.536 56.287 0.022 0.000 1.097 275 K CB -0.076 32.414 32.500 -0.017 0.000 0.862 275 K HN 0.465 nan 8.250 nan 0.000 0.534 276 H N 2.219 121.279 119.070 -0.017 0.000 2.265 276 H HA -0.151 4.455 4.556 0.084 0.000 0.293 276 H C 1.956 177.325 175.328 0.067 0.000 1.089 276 H CA 2.141 58.211 56.048 0.038 0.000 1.244 276 H CB 0.128 29.998 29.762 0.180 0.000 1.355 276 H HN -0.064 nan 8.280 nan 0.000 0.485 277 M N 0.381 119.929 119.600 -0.085 0.000 2.108 277 M HA -0.175 4.355 4.480 0.084 0.000 0.261 277 M C 1.917 178.154 176.300 -0.106 0.000 1.066 277 M CA 1.326 56.548 55.300 -0.129 0.000 1.107 277 M CB -1.016 31.596 32.600 0.020 0.000 1.356 277 M HN 0.412 nan 8.290 nan 0.000 0.406 278 N N 0.403 119.070 118.700 -0.056 0.000 2.244 278 N HA -0.026 4.764 4.740 0.084 0.000 0.183 278 N C 1.956 177.431 175.510 -0.058 0.000 1.016 278 N CA 0.880 53.905 53.050 -0.041 0.000 0.866 278 N CB -0.233 38.243 38.487 -0.017 0.000 0.980 278 N HN 0.365 nan 8.380 nan 0.000 0.430 279 L N 0.272 121.443 121.223 -0.086 0.000 2.027 279 L HA -0.135 4.256 4.340 0.084 0.000 0.206 279 L C 2.233 179.063 176.870 -0.068 0.000 1.074 279 L CA 0.769 55.565 54.840 -0.073 0.000 0.745 279 L CB -0.333 41.666 42.059 -0.100 0.000 0.898 279 L HN 0.133 nan 8.230 nan 0.000 0.433 280 L N 0.078 121.213 121.223 -0.147 0.000 2.046 280 L HA -0.171 4.220 4.340 0.084 0.000 0.208 280 L C 2.606 179.437 176.870 -0.065 0.000 1.077 280 L CA 2.044 56.809 54.840 -0.124 0.000 0.747 280 L CB -0.769 41.129 42.059 -0.269 0.000 0.896 280 L HN 0.175 nan 8.230 nan 0.000 0.432 281 A N -0.608 122.172 122.820 -0.066 0.000 1.865 281 A HA -0.253 4.117 4.320 0.084 0.000 0.217 281 A C 2.027 179.598 177.584 -0.022 0.000 1.191 281 A CA 2.059 54.076 52.037 -0.033 0.000 0.623 281 A CB -0.978 18.007 19.000 -0.026 0.000 0.826 281 A HN 0.561 nan 8.150 nan 0.000 0.444 282 D N -0.505 119.882 120.400 -0.022 0.000 2.144 282 D HA -0.131 4.559 4.640 0.084 0.000 0.199 282 D C 1.846 178.140 176.300 -0.010 0.000 0.984 282 D CA 1.281 55.273 54.000 -0.013 0.000 0.834 282 D CB -0.420 40.374 40.800 -0.011 0.000 0.955 282 D HN 0.328 nan 8.370 nan 0.000 0.465 283 L N 1.458 122.678 121.223 -0.005 0.000 2.017 283 L HA -0.169 4.221 4.340 0.084 0.000 0.208 283 L C 2.066 178.929 176.870 -0.013 0.000 1.073 283 L CA 1.788 56.631 54.840 0.004 0.000 0.745 283 L CB -0.326 41.753 42.059 0.033 0.000 0.894 283 L HN -0.147 nan 8.230 nan 0.000 0.432 284 K N -1.414 118.979 120.400 -0.012 0.000 2.063 284 K HA -0.170 4.201 4.320 0.084 0.000 0.208 284 K C 1.923 178.510 176.600 -0.021 0.000 1.048 284 K CA 1.944 58.222 56.287 -0.015 0.000 0.928 284 K CB -0.450 32.045 32.500 -0.008 0.000 0.713 284 K HN 0.398 nan 8.250 nan 0.000 0.442 285 T N 1.721 116.264 114.554 -0.017 0.000 2.684 285 T HA -0.206 4.194 4.350 0.084 0.000 0.267 285 T C 1.726 176.411 174.700 -0.025 0.000 1.036 285 T CA 1.589 63.678 62.100 -0.018 0.000 1.148 285 T CB -0.141 68.719 68.868 -0.013 0.000 0.863 285 T HN 0.283 nan 8.240 nan 0.000 0.436 286 M N 0.827 120.410 119.600 -0.028 0.000 2.159 286 M HA -0.109 4.421 4.480 0.084 0.000 0.263 286 M C 2.114 178.382 176.300 -0.054 0.000 1.063 286 M CA 1.463 56.740 55.300 -0.039 0.000 1.110 286 M CB -0.250 32.327 32.600 -0.039 0.000 1.374 286 M HN 0.090 nan 8.290 nan 0.000 0.411 287 V N 0.749 120.628 119.914 -0.058 0.000 2.343 287 V HA -0.266 3.904 4.120 0.084 0.000 0.247 287 V C 1.976 178.035 176.094 -0.057 0.000 1.051 287 V CA 2.124 64.381 62.300 -0.070 0.000 1.036 287 V CB -0.866 30.917 31.823 -0.067 0.000 0.654 287 V HN 0.537 nan 8.190 nan 0.000 0.451 288 E N 0.389 120.563 120.200 -0.043 0.000 2.118 288 E HA -0.175 4.225 4.350 0.084 0.000 0.195 288 E C 1.728 178.306 176.600 -0.038 0.000 0.992 288 E CA 1.774 58.152 56.400 -0.037 0.000 0.804 288 E CB -0.147 29.537 29.700 -0.027 0.000 0.741 288 E HN 0.771 nan 8.360 nan 0.000 0.458 289 T N -1.178 113.353 114.554 -0.038 0.000 3.243 289 T HA 0.172 4.572 4.350 0.084 0.000 0.264 289 T C 0.195 174.868 174.700 -0.046 0.000 1.000 289 T CA -0.532 61.545 62.100 -0.037 0.000 0.901 289 T CB 0.067 68.917 68.868 -0.030 0.000 1.083 289 T HN -0.099 nan 8.240 nan 0.000 0.559 290 K N 2.239 122.606 120.400 -0.056 0.000 2.466 290 K HA 0.055 4.425 4.320 0.084 0.000 0.278 290 K C -0.472 176.091 176.600 -0.063 0.000 1.048 290 K CA 0.373 56.619 56.287 -0.069 0.000 1.088 290 K CB 0.316 32.767 32.500 -0.081 0.000 0.884 290 K HN 0.329 nan 8.250 nan 0.000 0.478 291 K N 3.285 123.646 120.400 -0.065 0.000 2.259 291 K HA 0.354 4.725 4.320 0.084 0.000 0.252 291 K C -0.945 175.614 176.600 -0.068 0.000 0.936 291 K CA -1.023 55.228 56.287 -0.059 0.000 0.810 291 K CB 2.043 34.512 32.500 -0.052 0.000 1.143 291 K HN 0.455 nan 8.250 nan 0.000 0.427 292 V N -1.181 118.696 119.914 -0.061 0.000 2.735 292 V HA 0.523 4.694 4.120 0.084 0.000 0.310 292 V C 0.251 176.312 176.094 -0.055 0.000 1.061 292 V CA -0.888 61.373 62.300 -0.064 0.000 0.913 292 V CB 1.342 33.130 31.823 -0.059 0.000 1.005 292 V HN 0.936 nan 8.190 nan 0.000 0.428 293 T N 0.304 114.823 114.554 -0.059 0.000 2.689 293 T HA 0.183 4.584 4.350 0.084 0.000 0.308 293 T C 1.361 176.036 174.700 -0.041 0.000 1.021 293 T CA 0.681 62.751 62.100 -0.050 0.000 0.973 293 T CB 0.835 69.670 68.868 -0.055 0.000 1.113 293 T HN 1.011 nan 8.240 nan 0.000 0.522 294 S N -0.205 115.474 115.700 -0.035 0.000 2.419 294 S HA -0.018 4.503 4.470 0.084 0.000 0.235 294 S C 1.062 175.645 174.600 -0.030 0.000 1.019 294 S CA 0.715 58.897 58.200 -0.029 0.000 0.982 294 S CB -0.840 62.344 63.200 -0.025 0.000 0.789 294 S HN 0.733 nan 8.310 nan 0.000 0.490 295 S N -0.157 115.523 115.700 -0.034 0.000 2.645 295 S HA 0.477 4.998 4.470 0.084 0.000 0.266 295 S C 0.957 175.534 174.600 -0.038 0.000 1.258 295 S CA -0.274 57.906 58.200 -0.034 0.000 0.990 295 S CB 1.143 64.321 63.200 -0.037 0.000 0.967 295 S HN 0.437 nan 8.310 nan 0.000 0.556 296 G N 0.512 109.290 108.800 -0.037 0.000 3.374 296 G HA2 0.357 4.367 3.960 0.084 0.000 0.252 296 G HA3 0.357 4.367 3.960 0.084 0.000 0.252 296 G C 0.165 175.033 174.900 -0.053 0.000 1.326 296 G CA -0.203 44.873 45.100 -0.040 0.000 1.133 296 G HN 0.607 nan 8.290 nan 0.000 0.528 297 V N -2.294 117.583 119.914 -0.063 0.000 2.667 297 V HA 0.692 4.862 4.120 0.084 0.000 0.308 297 V C 0.207 176.240 176.094 -0.102 0.000 1.048 297 V CA -1.838 60.411 62.300 -0.083 0.000 0.928 297 V CB 1.843 33.613 31.823 -0.088 0.000 1.004 297 V HN 0.026 nan 8.190 nan 0.000 0.444 298 L N 3.584 124.731 121.223 -0.127 0.000 2.559 298 L HA 0.253 4.643 4.340 0.084 0.000 0.282 298 L C -0.181 176.601 176.870 -0.147 0.000 1.232 298 L CA 0.515 55.270 54.840 -0.141 0.000 0.885 298 L CB 0.422 42.379 42.059 -0.170 0.000 1.131 298 L HN 0.853 nan 8.230 nan 0.000 0.498 299 L N 6.699 127.851 121.223 -0.118 0.000 2.272 299 L HA 0.509 4.899 4.340 0.084 0.000 0.289 299 L C -1.134 175.674 176.870 -0.103 0.000 1.032 299 L CA 0.082 54.859 54.840 -0.105 0.000 0.810 299 L CB 0.653 42.667 42.059 -0.075 0.000 1.205 299 L HN 0.537 nan 8.230 nan 0.000 0.422 300 L N 5.609 126.764 121.223 -0.114 0.000 2.442 300 L HA 0.370 4.761 4.340 0.084 0.000 0.261 300 L C -0.012 176.824 176.870 -0.057 0.000 1.000 300 L CA -0.455 54.332 54.840 -0.088 0.000 0.882 300 L CB 1.386 43.374 42.059 -0.120 0.000 1.207 300 L HN 0.507 nan 8.230 nan 0.000 0.443 301 D N 1.534 121.915 120.400 -0.033 0.000 2.347 301 D HA -0.016 4.674 4.640 0.084 0.000 0.215 301 D C 0.221 176.529 176.300 0.013 0.000 0.976 301 D CA 0.861 54.854 54.000 -0.013 0.000 0.884 301 D CB 0.281 41.074 40.800 -0.012 0.000 0.915 301 D HN 0.674 nan 8.370 nan 0.000 0.526 302 N N -2.410 116.305 118.700 0.024 0.000 2.525 302 N HA 0.060 4.851 4.740 0.084 0.000 0.270 302 N C 0.286 175.847 175.510 0.086 0.000 1.321 302 N CA -0.836 52.252 53.050 0.064 0.000 0.797 302 N CB 0.693 39.215 38.487 0.059 0.000 1.529 302 N HN -0.282 nan 8.380 nan 0.000 0.491 303 Y N 0.879 121.200 120.300 0.036 0.000 2.102 303 Y HA -0.268 4.331 4.550 0.083 0.000 0.280 303 Y C 2.506 178.437 175.900 0.052 0.000 1.178 303 Y CA 2.596 60.725 58.100 0.048 0.000 1.146 303 Y CB -0.616 37.865 38.460 0.036 0.000 0.968 303 Y HN 0.708 nan 8.280 nan 0.000 0.504 304 S N -0.207 115.514 115.700 0.034 0.000 2.368 304 S HA -0.251 4.269 4.470 0.084 0.000 0.226 304 S C 1.831 176.372 174.600 -0.098 0.000 1.044 304 S CA 2.041 60.219 58.200 -0.037 0.000 1.062 304 S CB -0.609 62.619 63.200 0.048 0.000 0.931 304 S HN 0.667 nan 8.310 nan 0.000 0.440 305 D N 0.396 120.766 120.400 -0.050 0.000 2.149 305 D HA -0.030 4.661 4.640 0.084 0.000 0.201 305 D C 2.323 178.609 176.300 -0.024 0.000 0.972 305 D CA 0.771 54.751 54.000 -0.034 0.000 0.835 305 D CB -0.248 40.539 40.800 -0.021 0.000 0.966 305 D HN 0.451 nan 8.370 nan 0.000 0.476 306 R N 0.303 120.781 120.500 -0.036 0.000 2.070 306 R HA -0.110 4.281 4.340 0.084 0.000 0.232 306 R C 2.378 178.675 176.300 -0.005 0.000 1.138 306 R CA 0.736 56.882 56.100 0.078 0.000 0.936 306 R CB -0.442 29.908 30.300 0.084 0.000 0.839 306 R HN 0.098 nan 8.270 nan 0.000 0.429 307 I N 1.393 121.771 120.570 -0.319 0.000 2.361 307 I HA -0.264 3.957 4.170 0.084 0.000 0.251 307 I C 2.405 178.435 176.117 -0.144 0.000 1.133 307 I CA 1.475 62.571 61.300 -0.339 0.000 1.413 307 I CB -0.272 37.311 38.000 -0.694 0.000 1.073 307 I HN 0.193 nan 8.210 nan 0.000 0.424 308 Q N -0.431 119.309 119.800 -0.100 0.000 2.079 308 Q HA -0.161 4.230 4.340 0.084 0.000 0.200 308 Q C 2.181 178.207 176.000 0.044 0.000 0.974 308 Q CA 2.032 57.820 55.803 -0.024 0.000 0.840 308 Q CB 0.022 28.750 28.738 -0.016 0.000 0.898 308 Q HN 0.428 nan 8.270 nan 0.000 0.430 309 V N 0.932 120.902 119.914 0.093 0.000 2.358 309 V HA -0.256 3.915 4.120 0.084 0.000 0.246 309 V C 2.279 178.483 176.094 0.184 0.000 1.047 309 V CA 1.390 63.818 62.300 0.213 0.000 1.035 309 V CB -0.460 31.553 31.823 0.316 0.000 0.658 309 V HN 0.412 nan 8.190 nan 0.000 0.452 310 L N -0.560 120.674 121.223 0.018 0.000 2.083 310 L HA -0.240 4.150 4.340 0.084 0.000 0.209 310 L C 2.650 179.483 176.870 -0.062 0.000 1.083 310 L CA 1.615 56.381 54.840 -0.124 0.000 0.752 310 L CB -0.607 41.312 42.059 -0.232 0.000 0.899 310 L HN 0.404 nan 8.230 nan 0.000 0.433 311 Q N -0.334 119.451 119.800 -0.024 0.000 2.046 311 Q HA -0.146 4.245 4.340 0.084 0.000 0.200 311 Q C 2.046 178.052 176.000 0.010 0.000 0.975 311 Q CA 1.226 57.021 55.803 -0.013 0.000 0.836 311 Q CB -0.061 28.670 28.738 -0.013 0.000 0.896 311 Q HN 0.503 nan 8.270 nan 0.000 0.428 312 N N 0.438 119.169 118.700 0.051 0.000 2.244 312 N HA -0.125 4.665 4.740 0.084 0.000 0.183 312 N C 1.724 177.121 175.510 -0.187 0.000 1.016 312 N CA 0.856 53.943 53.050 0.061 0.000 0.866 312 N CB -0.093 38.505 38.487 0.186 0.000 0.980 312 N HN 0.282 nan 8.380 nan 0.000 0.430 313 M N 0.890 120.348 119.600 -0.236 0.000 2.084 313 M HA -0.156 4.375 4.480 0.084 0.000 0.259 313 M C 1.907 177.960 176.300 -0.412 0.000 1.072 313 M CA 1.557 56.490 55.300 -0.612 0.000 1.107 313 M CB -0.150 32.306 32.600 -0.240 0.000 1.299 313 M HN -0.153 nan 8.290 nan 0.000 0.413 314 V N 0.159 119.947 119.914 -0.211 0.000 2.392 314 V HA -0.307 3.863 4.120 0.084 0.000 0.249 314 V C 2.438 178.451 176.094 -0.134 0.000 1.059 314 V CA 2.395 64.594 62.300 -0.169 0.000 1.051 314 V CB -1.344 30.406 31.823 -0.121 0.000 0.658 314 V HN 0.636 nan 8.190 nan 0.000 0.455 315 H N -0.524 118.432 119.070 -0.190 0.000 2.353 315 H HA -0.175 4.431 4.556 0.083 0.000 0.300 315 H C 2.249 177.478 175.328 -0.166 0.000 1.090 315 H CA 2.146 58.120 56.048 -0.123 0.000 1.327 315 H CB -0.650 29.075 29.762 -0.062 0.000 1.383 315 H HN 0.420 nan 8.280 nan 0.000 0.508 316 C N 0.361 119.397 119.300 -0.441 0.000 2.429 316 C HA 0.007 4.517 4.460 0.084 0.000 0.277 316 C C 3.111 178.022 174.990 -0.133 0.000 1.262 316 C CA 1.032 59.666 59.018 -0.640 0.000 1.733 316 C CB -1.345 25.567 27.740 -1.380 0.000 2.010 316 C HN 0.776 nan 8.230 nan 0.000 0.483 317 A N 0.137 122.875 122.820 -0.137 0.000 1.969 317 A HA -0.217 4.154 4.320 0.084 0.000 0.218 317 A C 1.838 179.364 177.584 -0.097 0.000 1.169 317 A CA 2.220 54.244 52.037 -0.023 0.000 0.635 317 A CB -0.598 18.334 19.000 -0.113 0.000 0.810 317 A HN 0.573 nan 8.150 nan 0.000 0.445 318 D N -0.616 119.712 120.400 -0.120 0.000 2.224 318 D HA -0.011 4.679 4.640 0.084 0.000 0.205 318 D C 0.957 177.301 176.300 0.074 0.000 0.965 318 D CA 0.713 54.694 54.000 -0.032 0.000 0.852 318 D CB -0.065 40.744 40.800 0.016 0.000 0.947 318 D HN 0.375 nan 8.370 nan 0.000 0.494 319 L N 0.489 121.722 121.223 0.016 0.000 3.108 319 L HA 0.235 4.626 4.340 0.084 0.000 0.251 319 L C 1.022 177.991 176.870 0.166 0.000 1.315 319 L CA -0.069 54.810 54.840 0.064 0.000 1.048 319 L CB 0.374 42.384 42.059 -0.082 0.000 1.432 319 L HN 0.010 nan 8.230 nan 0.000 0.543 320 S N -3.513 112.249 115.700 0.103 0.000 2.540 320 S HA 0.035 4.555 4.470 0.084 0.000 0.218 320 S C 1.105 175.590 174.600 -0.191 0.000 0.977 320 S CA -0.307 57.925 58.200 0.054 0.000 0.918 320 S CB -0.147 63.147 63.200 0.157 0.000 0.806 320 S HN 0.486 nan 8.310 nan 0.000 0.496 321 N N 3.130 121.713 118.700 -0.194 0.000 2.036 321 N HA -0.077 4.714 4.740 0.084 0.000 0.195 321 N C -1.327 173.948 175.510 -0.392 0.000 1.037 321 N CA 1.677 54.621 53.050 -0.177 0.000 0.855 321 N CB -0.970 37.531 38.487 0.022 0.000 1.033 321 N HN 0.406 nan 8.380 nan 0.000 0.423 322 P HA -0.096 nan 4.420 nan 0.000 0.225 322 P C 1.000 177.881 177.300 -0.699 0.000 1.148 322 P CA 1.239 63.534 63.100 -1.342 0.000 0.779 322 P CB -0.085 31.177 31.700 -0.730 0.000 0.780 323 T N -5.350 108.926 114.554 -0.464 0.000 3.086 323 T HA 0.150 4.550 4.350 0.084 0.000 0.250 323 T C 0.837 175.507 174.700 -0.050 0.000 1.074 323 T CA -0.089 61.820 62.100 -0.318 0.000 0.988 323 T CB -0.243 68.284 68.868 -0.569 0.000 0.988 323 T HN -0.172 nan 8.240 nan 0.000 0.530 324 K N 2.043 122.379 120.400 -0.107 0.000 2.109 324 K HA 0.478 4.849 4.320 0.084 0.000 0.243 324 K C -2.821 173.783 176.600 0.007 0.000 1.006 324 K CA -2.927 53.327 56.287 -0.055 0.000 0.917 324 K CB 0.126 32.566 32.500 -0.100 0.000 1.081 324 K HN 0.015 nan 8.250 nan 0.000 0.468 325 P HA -0.058 nan 4.420 nan 0.000 0.264 325 P C 0.949 178.253 177.300 0.006 0.000 1.183 325 P CA -0.025 63.066 63.100 -0.016 0.000 0.763 325 P CB 0.385 32.048 31.700 -0.062 0.000 0.807 326 L N 3.988 125.196 121.223 -0.024 0.000 2.085 326 L HA -0.295 4.095 4.340 0.084 0.000 0.218 326 L C 2.307 179.094 176.870 -0.138 0.000 1.080 326 L CA 2.010 56.799 54.840 -0.085 0.000 0.776 326 L CB -1.050 40.810 42.059 -0.333 0.000 0.891 326 L HN 0.494 nan 8.230 nan 0.000 0.437 327 Q N -0.837 118.871 119.800 -0.154 0.000 2.112 327 Q HA -0.239 4.151 4.340 0.084 0.000 0.206 327 Q C 2.246 178.191 176.000 -0.093 0.000 0.987 327 Q CA 2.333 58.044 55.803 -0.154 0.000 0.858 327 Q CB -0.191 28.474 28.738 -0.121 0.000 0.905 327 Q HN 0.657 nan 8.270 nan 0.000 0.420 328 L N -0.484 120.734 121.223 -0.008 0.000 2.044 328 L HA -0.160 4.230 4.340 0.084 0.000 0.205 328 L C 2.572 179.582 176.870 0.233 0.000 1.075 328 L CA 1.005 55.899 54.840 0.090 0.000 0.747 328 L CB -0.789 41.341 42.059 0.119 0.000 0.903 328 L HN 0.288 nan 8.230 nan 0.000 0.435 329 Y N 1.687 122.073 120.300 0.144 0.000 2.114 329 Y HA -0.270 4.330 4.550 0.083 0.000 0.282 329 Y C 2.734 178.767 175.900 0.222 0.000 1.165 329 Y CA 1.487 59.743 58.100 0.259 0.000 1.148 329 Y CB -0.465 38.097 38.460 0.169 0.000 0.972 329 Y HN 0.052 nan 8.280 nan 0.000 0.504 330 R N -0.054 120.440 120.500 -0.009 0.000 2.120 330 R HA -0.188 4.203 4.340 0.084 0.000 0.234 330 R C 2.175 178.426 176.300 -0.083 0.000 1.123 330 R CA 1.682 57.705 56.100 -0.127 0.000 0.975 330 R CB -0.366 29.776 30.300 -0.264 0.000 0.866 330 R HN 0.582 nan 8.270 nan 0.000 0.446 331 Q N -0.896 118.805 119.800 -0.167 0.000 2.172 331 Q HA -0.150 4.240 4.340 0.084 0.000 0.200 331 Q C 1.773 177.646 176.000 -0.212 0.000 0.964 331 Q CA 1.278 56.862 55.803 -0.365 0.000 0.855 331 Q CB -0.071 28.172 28.738 -0.826 0.000 0.918 331 Q HN 0.460 nan 8.270 nan 0.000 0.444 332 W N 0.455 121.849 121.300 0.156 0.000 2.388 332 W HA -0.118 4.590 4.660 0.081 0.000 0.294 332 W C 2.357 178.948 176.519 0.121 0.000 1.212 332 W CA 0.999 58.508 57.345 0.273 0.000 1.271 332 W CB -0.095 29.602 29.460 0.394 0.000 1.126 332 W HN 0.060 nan 8.180 nan 0.000 0.535 333 T N 0.072 114.781 114.554 0.258 0.000 2.708 333 T HA -0.201 4.199 4.350 0.084 0.000 0.266 333 T C 1.054 175.723 174.700 -0.052 0.000 1.037 333 T CA 1.763 63.880 62.100 0.029 0.000 1.146 333 T CB -0.511 68.333 68.868 -0.041 0.000 0.865 333 T HN 0.041 nan 8.240 nan 0.000 0.435 334 D N 0.877 121.263 120.400 -0.024 0.000 2.144 334 D HA -0.038 4.652 4.640 0.084 0.000 0.199 334 D C 2.372 178.638 176.300 -0.057 0.000 0.984 334 D CA 0.942 54.911 54.000 -0.052 0.000 0.834 334 D CB -0.187 40.572 40.800 -0.069 0.000 0.955 334 D HN 0.348 nan 8.370 nan 0.000 0.465 335 R N -0.134 120.370 120.500 0.007 0.000 2.062 335 R HA -0.012 4.378 4.340 0.084 0.000 0.229 335 R C 2.303 178.608 176.300 0.009 0.000 1.128 335 R CA 0.364 56.508 56.100 0.074 0.000 0.960 335 R CB -0.316 30.124 30.300 0.234 0.000 0.855 335 R HN 0.096 nan 8.270 nan 0.000 0.432 336 I N 0.742 121.240 120.570 -0.121 0.000 2.286 336 I HA -0.251 3.969 4.170 0.084 0.000 0.248 336 I C 1.807 177.515 176.117 -0.682 0.000 1.115 336 I CA 1.567 62.512 61.300 -0.592 0.000 1.392 336 I CB 0.009 37.402 38.000 -1.011 0.000 1.065 336 I HN 0.129 nan 8.210 nan 0.000 0.418 337 M N -0.432 118.840 119.600 -0.546 0.000 2.156 337 M HA -0.155 4.376 4.480 0.084 0.000 0.264 337 M C 2.239 178.191 176.300 -0.580 0.000 1.067 337 M CA 1.425 56.300 55.300 -0.708 0.000 1.131 337 M CB -1.491 30.760 32.600 -0.582 0.000 1.368 337 M HN 0.363 nan 8.290 nan 0.000 0.416 338 E N 0.374 120.442 120.200 -0.220 0.000 2.118 338 E HA -0.248 4.152 4.350 0.084 0.000 0.195 338 E C 1.926 178.546 176.600 0.033 0.000 0.992 338 E CA 1.427 57.819 56.400 -0.013 0.000 0.804 338 E CB 0.087 29.803 29.700 0.026 0.000 0.741 338 E HN 0.592 nan 8.360 nan 0.000 0.458 339 E N -0.788 119.420 120.200 0.015 0.000 2.072 339 E HA -0.150 4.250 4.350 0.084 0.000 0.190 339 E C 1.746 178.476 176.600 0.216 0.000 0.982 339 E CA 0.684 57.161 56.400 0.127 0.000 0.803 339 E CB -0.071 29.734 29.700 0.176 0.000 0.755 339 E HN 0.219 nan 8.360 nan 0.000 0.453 340 F N 0.048 119.894 119.950 -0.174 0.000 2.171 340 F HA -0.119 4.457 4.527 0.082 0.000 0.300 340 F C 1.874 177.661 175.800 -0.021 0.000 1.090 340 F CA 0.782 58.681 58.000 -0.169 0.000 1.293 340 F CB -0.519 38.285 39.000 -0.325 0.000 1.013 340 F HN 0.127 nan 8.300 nan 0.000 0.486 341 F N 0.001 120.044 119.950 0.153 0.000 2.325 341 F HA -0.043 4.534 4.527 0.083 0.000 0.299 341 F C 2.340 178.156 175.800 0.026 0.000 1.090 341 F CA 0.576 58.607 58.000 0.052 0.000 1.392 341 F CB -1.145 37.863 39.000 0.013 0.000 1.053 341 F HN -0.094 nan 8.300 nan 0.000 0.521 342 R N -0.004 120.623 120.500 0.212 0.000 2.073 342 R HA -0.203 4.188 4.340 0.084 0.000 0.234 342 R C 2.194 178.532 176.300 0.063 0.000 1.134 342 R CA 1.553 57.722 56.100 0.115 0.000 0.952 342 R CB -0.644 29.706 30.300 0.083 0.000 0.850 342 R HN 0.347 nan 8.270 nan 0.000 0.433 343 Q N 0.051 119.866 119.800 0.026 0.000 2.084 343 Q HA -0.139 4.251 4.340 0.084 0.000 0.202 343 Q C 2.031 178.058 176.000 0.046 0.000 0.978 343 Q CA 1.823 57.587 55.803 -0.066 0.000 0.844 343 Q CB -0.250 28.399 28.738 -0.149 0.000 0.898 343 Q HN 0.429 nan 8.270 nan 0.000 0.426 344 G N 0.624 109.480 108.800 0.094 0.000 2.446 344 G HA2 -0.298 3.712 3.960 0.084 0.000 0.217 344 G HA3 -0.298 3.712 3.960 0.084 0.000 0.217 344 G C 0.887 175.848 174.900 0.101 0.000 1.168 344 G CA 1.155 46.324 45.100 0.115 0.000 0.771 344 G HN 0.395 nan 8.290 nan 0.000 0.551 345 D N 0.319 120.773 120.400 0.089 0.000 2.097 345 D HA -0.053 4.637 4.640 0.084 0.000 0.195 345 D C 2.653 179.010 176.300 0.094 0.000 0.989 345 D CA 0.591 54.635 54.000 0.075 0.000 0.827 345 D CB -0.288 40.547 40.800 0.058 0.000 0.966 345 D HN 0.194 nan 8.370 nan 0.000 0.456 346 R N 0.602 121.164 120.500 0.104 0.000 2.127 346 R HA -0.116 4.274 4.340 0.084 0.000 0.238 346 R C 2.097 178.526 176.300 0.215 0.000 1.134 346 R CA 0.956 57.145 56.100 0.148 0.000 0.975 346 R CB -0.174 30.205 30.300 0.132 0.000 0.865 346 R HN 0.431 nan 8.270 nan 0.000 0.447 347 E N 0.301 120.636 120.200 0.224 0.000 2.072 347 E HA -0.191 4.210 4.350 0.084 0.000 0.190 347 E C 2.035 178.698 176.600 0.106 0.000 0.982 347 E CA 1.127 57.645 56.400 0.198 0.000 0.803 347 E CB -0.071 29.741 29.700 0.187 0.000 0.755 347 E HN 0.383 nan 8.360 nan 0.000 0.453 348 R N 1.191 121.747 120.500 0.094 0.000 2.189 348 R HA -0.052 4.339 4.340 0.084 0.000 0.218 348 R C 1.577 177.913 176.300 0.060 0.000 1.074 348 R CA 1.133 57.275 56.100 0.070 0.000 0.991 348 R CB -0.117 30.229 30.300 0.077 0.000 0.883 348 R HN 0.132 nan 8.270 nan 0.000 0.457 349 E N 1.056 121.298 120.200 0.071 0.000 2.072 349 E HA -0.088 4.312 4.350 0.084 0.000 0.190 349 E C 1.779 178.407 176.600 0.046 0.000 0.982 349 E CA 0.979 57.414 56.400 0.059 0.000 0.803 349 E CB 0.064 29.805 29.700 0.069 0.000 0.755 349 E HN 0.404 nan 8.360 nan 0.000 0.453 350 R N -0.254 120.277 120.500 0.052 0.000 2.313 350 R HA 0.071 4.462 4.340 0.084 0.000 0.199 350 R C 0.786 177.086 176.300 0.001 0.000 0.958 350 R CA 0.483 56.596 56.100 0.022 0.000 1.047 350 R CB 0.389 30.694 30.300 0.008 0.000 0.955 350 R HN 0.185 nan 8.270 nan 0.000 0.481 351 G N 1.527 110.334 108.800 0.012 0.000 2.248 351 G HA2 -0.280 3.730 3.960 0.084 0.000 0.263 351 G HA3 -0.280 3.730 3.960 0.084 0.000 0.263 351 G C -0.095 174.800 174.900 -0.009 0.000 1.082 351 G CA 0.015 45.116 45.100 0.002 0.000 0.863 351 G HN 0.155 nan 8.290 nan 0.000 0.495 352 M N -0.499 119.100 119.600 -0.001 0.000 2.644 352 M HA 0.456 4.986 4.480 0.084 0.000 0.316 352 M C 0.420 176.726 176.300 0.010 0.000 1.200 352 M CA -0.816 54.476 55.300 -0.013 0.000 0.944 352 M CB 1.745 34.325 32.600 -0.033 0.000 1.691 352 M HN 0.251 nan 8.290 nan 0.000 0.471 353 E N 2.076 122.278 120.200 0.004 0.000 2.299 353 E HA 0.179 4.580 4.350 0.084 0.000 0.272 353 E C -0.959 175.659 176.600 0.030 0.000 1.043 353 E CA -0.284 56.126 56.400 0.015 0.000 0.895 353 E CB 0.557 30.261 29.700 0.007 0.000 1.011 353 E HN 0.507 nan 8.360 nan 0.000 0.432 354 I N 4.293 124.889 120.570 0.043 0.000 2.742 354 I HA -0.093 4.127 4.170 0.084 0.000 0.287 354 I C 0.695 176.836 176.117 0.040 0.000 1.186 354 I CA 0.211 61.544 61.300 0.056 0.000 1.417 354 I CB 0.417 38.458 38.000 0.068 0.000 1.377 354 I HN 0.510 nan 8.210 nan 0.000 0.556 355 S N 7.862 123.580 115.700 0.030 0.000 2.569 355 S HA 0.072 4.592 4.470 0.084 0.000 0.274 355 S C -2.077 172.518 174.600 -0.009 0.000 1.353 355 S CA -0.742 57.453 58.200 -0.008 0.000 1.023 355 S CB 0.041 63.208 63.200 -0.054 0.000 0.876 355 S HN 0.436 nan 8.310 nan 0.000 0.540 356 P HA 0.138 nan 4.420 nan 0.000 0.264 356 P C 0.210 177.524 177.300 0.024 0.000 1.193 356 P CA 0.476 63.580 63.100 0.007 0.000 0.763 356 P CB 0.066 31.765 31.700 -0.001 0.000 0.810 357 M N 0.058 119.712 119.600 0.091 0.000 2.943 357 M HA -0.240 4.290 4.480 0.084 0.000 0.198 357 M C 0.007 176.457 176.300 0.249 0.000 0.606 357 M CA 0.561 55.962 55.300 0.170 0.000 0.744 357 M CB -2.540 30.171 32.600 0.185 0.000 2.671 357 M HN 0.345 nan 8.290 nan 0.000 0.342 358 C N 0.058 119.472 119.300 0.192 0.000 2.974 358 C HA 0.193 4.704 4.460 0.084 0.000 0.282 358 C C 0.902 176.109 174.990 0.360 0.000 1.292 358 C CA -0.367 58.805 59.018 0.257 0.000 1.710 358 C CB -0.306 27.462 27.740 0.046 0.000 2.036 358 C HN 0.425 nan 8.230 nan 0.000 0.629 359 D N 1.802 122.367 120.400 0.274 0.000 2.456 359 D HA 0.080 4.771 4.640 0.084 0.000 0.219 359 D C 1.169 177.378 176.300 -0.152 0.000 1.126 359 D CA 0.006 54.055 54.000 0.080 0.000 0.890 359 D CB 0.744 41.593 40.800 0.082 0.000 1.025 359 D HN 0.510 nan 8.370 nan 0.000 0.511 360 K N 2.800 122.777 120.400 -0.706 0.000 2.360 360 K HA -0.169 4.202 4.320 0.084 0.000 0.201 360 K C 0.896 177.099 176.600 -0.662 0.000 1.046 360 K CA 1.024 56.511 56.287 -1.334 0.000 0.940 360 K CB -0.000 31.624 32.500 -1.459 0.000 0.748 360 K HN 0.417 nan 8.250 nan 0.000 0.465 361 H N 0.890 119.822 119.070 -0.229 0.000 2.482 361 H HA 0.117 4.723 4.556 0.084 0.000 0.286 361 H C 0.217 175.504 175.328 -0.068 0.000 1.017 361 H CA 0.595 56.570 56.048 -0.123 0.000 1.322 361 H CB 0.220 29.934 29.762 -0.080 0.000 1.426 361 H HN 0.274 nan 8.280 nan 0.000 0.546 362 N N 0.898 119.631 118.700 0.054 0.000 2.757 362 N HA 0.375 5.165 4.740 0.084 0.000 0.296 362 N C -0.805 174.748 175.510 0.071 0.000 1.874 362 N CA -0.024 53.062 53.050 0.060 0.000 0.885 362 N CB 1.536 40.064 38.487 0.067 0.000 1.242 362 N HN 0.105 nan 8.380 nan 0.000 0.488 363 A N 0.047 122.906 122.820 0.066 0.000 2.337 363 A HA 0.714 5.084 4.320 0.084 0.000 0.329 363 A C -0.021 177.631 177.584 0.113 0.000 1.146 363 A CA -0.528 51.597 52.037 0.147 0.000 0.800 363 A CB 0.981 20.145 19.000 0.273 0.000 1.220 363 A HN 0.124 nan 8.150 nan 0.000 0.472 364 S N 2.024 117.789 115.700 0.108 0.000 2.112 364 S HA 0.209 4.729 4.470 0.084 0.000 0.151 364 S C 1.148 175.780 174.600 0.053 0.000 1.723 364 S CA -0.465 57.777 58.200 0.070 0.000 1.263 364 S CB 0.584 63.816 63.200 0.054 0.000 1.194 364 S HN 0.543 nan 8.310 nan 0.000 0.419 365 V N 1.823 121.775 119.914 0.064 0.000 2.250 365 V HA -0.294 3.876 4.120 0.084 0.000 0.250 365 V C 2.291 178.341 176.094 -0.073 0.000 1.060 365 V CA 2.139 64.438 62.300 -0.002 0.000 1.030 365 V CB -0.578 31.265 31.823 0.034 0.000 0.643 365 V HN 0.533 nan 8.190 nan 0.000 0.445 366 E N 0.205 120.401 120.200 -0.006 0.000 2.023 366 E HA -0.211 4.189 4.350 0.084 0.000 0.196 366 E C 2.219 178.810 176.600 -0.016 0.000 1.003 366 E CA 1.478 57.880 56.400 0.004 0.000 0.809 366 E CB -0.382 29.376 29.700 0.096 0.000 0.755 366 E HN 0.556 nan 8.360 nan 0.000 0.449 367 K N 0.385 120.798 120.400 0.022 0.000 2.044 367 K HA -0.145 4.225 4.320 0.084 0.000 0.210 367 K C 2.409 179.037 176.600 0.048 0.000 1.049 367 K CA 1.557 57.871 56.287 0.045 0.000 0.927 367 K CB -0.293 32.236 32.500 0.048 0.000 0.713 367 K HN -0.022 nan 8.250 nan 0.000 0.443 368 S N 0.990 116.701 115.700 0.018 0.000 2.365 368 S HA -0.178 4.342 4.470 0.084 0.000 0.225 368 S C 1.935 176.558 174.600 0.039 0.000 1.039 368 S CA 1.207 59.418 58.200 0.019 0.000 1.033 368 S CB -0.180 63.004 63.200 -0.027 0.000 0.887 368 S HN 0.273 nan 8.310 nan 0.000 0.447 369 Q N 0.589 120.351 119.800 -0.063 0.000 2.084 369 Q HA -0.022 4.369 4.340 0.084 0.000 0.202 369 Q C 2.465 178.548 176.000 0.137 0.000 0.978 369 Q CA 0.990 56.776 55.803 -0.029 0.000 0.844 369 Q CB -0.847 27.567 28.738 -0.540 0.000 0.898 369 Q HN 0.448 nan 8.270 nan 0.000 0.426 370 V N 0.288 120.265 119.914 0.105 0.000 2.343 370 V HA -0.201 3.970 4.120 0.084 0.000 0.247 370 V C 2.299 178.508 176.094 0.192 0.000 1.051 370 V CA 1.957 64.351 62.300 0.157 0.000 1.036 370 V CB -1.181 30.721 31.823 0.132 0.000 0.654 370 V HN 0.437 nan 8.190 nan 0.000 0.451 371 G N -0.919 108.022 108.800 0.234 0.000 2.408 371 G HA2 -0.286 3.724 3.960 0.084 0.000 0.217 371 G HA3 -0.286 3.724 3.960 0.084 0.000 0.217 371 G C 1.525 176.686 174.900 0.435 0.000 1.150 371 G CA 0.799 46.121 45.100 0.370 0.000 0.776 371 G HN 0.452 nan 8.290 nan 0.000 0.542 372 F N 1.584 121.624 119.950 0.150 0.000 2.161 372 F HA 0.018 4.596 4.527 0.084 0.000 0.300 372 F C 2.336 178.215 175.800 0.132 0.000 1.089 372 F CA 0.663 58.734 58.000 0.119 0.000 1.282 372 F CB -0.277 38.754 39.000 0.051 0.000 1.010 372 F HN 0.124 nan 8.300 nan 0.000 0.485 373 I N -0.238 120.382 120.570 0.084 0.000 2.233 373 I HA -0.246 3.975 4.170 0.084 0.000 0.243 373 I C 2.062 178.187 176.117 0.012 0.000 1.093 373 I CA 1.323 62.602 61.300 -0.034 0.000 1.380 373 I CB -0.553 37.481 38.000 0.056 0.000 1.067 373 I HN -0.034 nan 8.210 nan 0.000 0.413 374 D N 0.407 120.802 120.400 -0.008 0.000 2.117 374 D HA -0.193 4.498 4.640 0.084 0.000 0.197 374 D C 1.719 177.799 176.300 -0.365 0.000 0.987 374 D CA 1.812 55.663 54.000 -0.249 0.000 0.829 374 D CB -0.188 40.350 40.800 -0.436 0.000 0.961 374 D HN 0.422 nan 8.370 nan 0.000 0.460 375 Y N -0.902 119.460 120.300 0.103 0.000 2.449 375 Y HA 0.352 4.952 4.550 0.084 0.000 0.254 375 Y C 1.862 177.852 175.900 0.150 0.000 1.140 375 Y CA -0.105 58.071 58.100 0.126 0.000 1.272 375 Y CB 0.618 39.154 38.460 0.127 0.000 1.114 375 Y HN -0.074 nan 8.280 nan 0.000 0.525 376 I N -2.691 117.998 120.570 0.198 0.000 3.685 376 I HA -0.044 4.176 4.170 0.084 0.000 0.258 376 I C 1.672 177.770 176.117 -0.032 0.000 1.135 376 I CA 0.209 61.561 61.300 0.087 0.000 1.436 376 I CB -0.190 37.842 38.000 0.055 0.000 1.670 376 I HN -0.247 nan 8.210 nan 0.000 0.424 377 V N 1.475 121.239 119.914 -0.251 0.000 2.261 377 V HA -0.295 3.875 4.120 0.084 0.000 0.246 377 V C 2.477 178.626 176.094 0.091 0.000 1.047 377 V CA 2.271 64.465 62.300 -0.177 0.000 1.015 377 V CB -1.013 30.540 31.823 -0.449 0.000 0.642 377 V HN 0.485 nan 8.190 nan 0.000 0.446 378 H N 0.887 119.956 119.070 -0.002 0.000 2.353 378 H HA -0.085 4.521 4.556 0.084 0.000 0.300 378 H C -0.020 175.366 175.328 0.096 0.000 1.090 378 H CA 2.074 58.158 56.048 0.060 0.000 1.327 378 H CB -0.946 28.818 29.762 0.004 0.000 1.383 378 H HN 0.322 nan 8.280 nan 0.000 0.508 379 P HA -0.141 nan 4.420 nan 0.000 0.217 379 P C 1.912 179.281 177.300 0.114 0.000 1.150 379 P CA 0.849 64.056 63.100 0.180 0.000 0.832 379 P CB -0.116 31.696 31.700 0.187 0.000 0.787 380 L N -1.743 119.552 121.223 0.120 0.000 2.005 380 L HA -0.023 4.367 4.340 0.084 0.000 0.207 380 L C 1.980 178.804 176.870 -0.077 0.000 1.072 380 L CA 1.753 56.612 54.840 0.032 0.000 0.744 380 L CB -1.480 40.583 42.059 0.008 0.000 0.895 380 L HN -0.058 nan 8.230 nan 0.000 0.433 381 W N 0.383 121.649 121.300 -0.056 0.000 2.425 381 W HA -0.107 4.603 4.660 0.083 0.000 0.277 381 W C 2.617 179.092 176.519 -0.075 0.000 1.231 381 W CA 1.374 58.681 57.345 -0.065 0.000 1.248 381 W CB -0.082 29.284 29.460 -0.157 0.000 1.117 381 W HN 0.328 nan 8.180 nan 0.000 0.568 382 E N -0.536 119.665 120.200 0.001 0.000 2.152 382 E HA -0.155 4.245 4.350 0.084 0.000 0.192 382 E C 1.765 178.385 176.600 0.033 0.000 0.983 382 E CA 1.692 58.066 56.400 -0.043 0.000 0.818 382 E CB 0.002 29.653 29.700 -0.081 0.000 0.758 382 E HN 0.086 nan 8.360 nan 0.000 0.467 383 T N 0.384 114.964 114.554 0.042 0.000 2.851 383 T HA -0.130 4.270 4.350 0.084 0.000 0.262 383 T C 1.231 175.946 174.700 0.026 0.000 1.043 383 T CA 0.810 62.927 62.100 0.029 0.000 1.140 383 T CB -0.416 68.470 68.868 0.030 0.000 0.872 383 T HN 0.415 nan 8.240 nan 0.000 0.446 384 W N 2.273 123.487 121.300 -0.142 0.000 2.363 384 W HA -0.101 4.610 4.660 0.086 0.000 0.296 384 W C 2.415 178.888 176.519 -0.077 0.000 1.212 384 W CA 1.217 58.456 57.345 -0.176 0.000 1.260 384 W CB -0.419 28.796 29.460 -0.408 0.000 1.131 384 W HN 0.294 nan 8.180 nan 0.000 0.530 385 A N 0.594 123.483 122.820 0.115 0.000 1.933 385 A HA -0.238 4.132 4.320 0.084 0.000 0.218 385 A C 1.674 179.254 177.584 -0.007 0.000 1.175 385 A CA 2.103 54.182 52.037 0.071 0.000 0.628 385 A CB -0.954 18.118 19.000 0.121 0.000 0.814 385 A HN 0.214 nan 8.150 nan 0.000 0.444 386 D N -0.576 119.811 120.400 -0.023 0.000 2.117 386 D HA -0.097 4.594 4.640 0.084 0.000 0.198 386 D C 1.836 178.070 176.300 -0.109 0.000 0.982 386 D CA 1.060 55.040 54.000 -0.033 0.000 0.828 386 D CB -0.364 40.407 40.800 -0.048 0.000 0.967 386 D HN 0.344 nan 8.370 nan 0.000 0.464 387 L N 0.728 121.811 121.223 -0.232 0.000 2.083 387 L HA -0.123 4.267 4.340 0.084 0.000 0.209 387 L C 1.801 178.460 176.870 -0.353 0.000 1.083 387 L CA 1.305 55.945 54.840 -0.332 0.000 0.752 387 L CB -0.035 41.710 42.059 -0.522 0.000 0.899 387 L HN 0.050 nan 8.230 nan 0.000 0.433 388 V N -3.693 115.976 119.914 -0.407 0.000 3.214 388 V HA 0.197 4.367 4.120 0.084 0.000 0.330 388 V C 0.982 176.994 176.094 -0.137 0.000 1.403 388 V CA -0.694 61.429 62.300 -0.294 0.000 1.143 388 V CB -1.387 30.216 31.823 -0.368 0.000 1.098 388 V HN 0.366 nan 8.190 nan 0.000 0.463 389 H N 4.236 123.211 119.070 -0.158 0.000 3.173 389 H HA 0.047 4.654 4.556 0.084 0.000 0.311 389 H C -1.719 173.562 175.328 -0.078 0.000 0.972 389 H CA 0.585 56.575 56.048 -0.097 0.000 1.384 389 H CB 1.668 31.381 29.762 -0.083 0.000 1.349 389 H HN 0.376 nan 8.280 nan 0.000 0.582 390 P HA 0.092 nan 4.420 nan 0.000 0.269 390 P C 0.225 177.332 177.300 -0.322 0.000 1.478 390 P CA -0.238 62.385 63.100 -0.795 0.000 1.045 390 P CB 0.474 31.639 31.700 -0.891 0.000 1.512 391 D N 1.970 122.250 120.400 -0.200 0.000 2.191 391 D HA -0.174 4.517 4.640 0.084 0.000 0.195 391 D C 1.580 177.821 176.300 -0.098 0.000 1.003 391 D CA 1.757 55.687 54.000 -0.117 0.000 0.867 391 D CB -0.484 40.275 40.800 -0.068 0.000 0.926 391 D HN 0.265 nan 8.370 nan 0.000 0.450 392 A N 0.053 122.832 122.820 -0.069 0.000 2.460 392 A HA 0.089 4.459 4.320 0.084 0.000 0.258 392 A C 1.735 179.271 177.584 -0.079 0.000 1.300 392 A CA -0.100 51.912 52.037 -0.041 0.000 0.913 392 A CB 0.171 19.277 19.000 0.176 0.000 1.031 392 A HN -0.061 nan 8.150 nan 0.000 0.512 393 Q N 1.026 120.764 119.800 -0.103 0.000 2.135 393 Q HA -0.181 4.209 4.340 0.084 0.000 0.204 393 Q C 1.042 176.987 176.000 -0.092 0.000 0.981 393 Q CA 2.286 58.038 55.803 -0.084 0.000 0.856 393 Q CB -0.189 28.490 28.738 -0.098 0.000 0.902 393 Q HN 0.628 nan 8.270 nan 0.000 0.425 394 D N -0.658 119.669 120.400 -0.122 0.000 2.183 394 D HA -0.065 4.625 4.640 0.084 0.000 0.203 394 D C 1.870 178.066 176.300 -0.173 0.000 0.969 394 D CA 0.872 54.800 54.000 -0.119 0.000 0.842 394 D CB 0.010 40.747 40.800 -0.104 0.000 0.957 394 D HN 0.365 nan 8.370 nan 0.000 0.484 395 I N 0.614 121.006 120.570 -0.297 0.000 2.226 395 I HA -0.245 3.976 4.170 0.084 0.000 0.245 395 I C 2.369 178.291 176.117 -0.326 0.000 1.100 395 I CA 0.539 61.564 61.300 -0.459 0.000 1.374 395 I CB -0.092 37.410 38.000 -0.829 0.000 1.057 395 I HN -0.004 nan 8.210 nan 0.000 0.413 396 L N 0.790 121.891 121.223 -0.204 0.000 2.093 396 L HA -0.207 4.183 4.340 0.084 0.000 0.208 396 L C 1.871 178.706 176.870 -0.059 0.000 1.085 396 L CA 1.958 56.726 54.840 -0.121 0.000 0.755 396 L CB -0.730 41.301 42.059 -0.046 0.000 0.904 396 L HN 0.170 nan 8.230 nan 0.000 0.435 397 D N -1.361 119.008 120.400 -0.050 0.000 2.144 397 D HA -0.132 4.559 4.640 0.084 0.000 0.200 397 D C 2.040 178.335 176.300 -0.010 0.000 0.978 397 D CA 1.648 55.642 54.000 -0.011 0.000 0.833 397 D CB -0.180 40.611 40.800 -0.014 0.000 0.961 397 D HN 0.337 nan 8.370 nan 0.000 0.470 398 T N 1.271 115.799 114.554 -0.044 0.000 2.821 398 T HA -0.104 4.296 4.350 0.084 0.000 0.267 398 T C 1.899 176.586 174.700 -0.022 0.000 1.046 398 T CA 0.352 62.435 62.100 -0.027 0.000 1.139 398 T CB -0.244 68.602 68.868 -0.036 0.000 0.871 398 T HN 0.033 nan 8.240 nan 0.000 0.454 399 L N 1.602 122.780 121.223 -0.075 0.000 2.042 399 L HA -0.078 4.313 4.340 0.084 0.000 0.210 399 L C 2.198 179.102 176.870 0.056 0.000 1.076 399 L CA 1.850 56.649 54.840 -0.069 0.000 0.749 399 L CB -0.641 41.338 42.059 -0.133 0.000 0.893 399 L HN 0.248 nan 8.230 nan 0.000 0.432 400 E N -0.732 119.517 120.200 0.082 0.000 2.106 400 E HA -0.197 4.203 4.350 0.084 0.000 0.192 400 E C 1.787 178.451 176.600 0.107 0.000 0.984 400 E CA 1.190 57.655 56.400 0.108 0.000 0.806 400 E CB -0.122 29.641 29.700 0.104 0.000 0.750 400 E HN 0.533 nan 8.360 nan 0.000 0.458 401 D N 0.456 120.912 120.400 0.092 0.000 2.144 401 D HA -0.109 4.581 4.640 0.084 0.000 0.199 401 D C 1.573 177.978 176.300 0.175 0.000 0.984 401 D CA 0.762 54.826 54.000 0.108 0.000 0.834 401 D CB -0.236 40.607 40.800 0.072 0.000 0.955 401 D HN 0.080 nan 8.370 nan 0.000 0.465 402 N N 0.498 119.314 118.700 0.194 0.000 2.216 402 N HA -0.106 4.685 4.740 0.084 0.000 0.183 402 N C 1.753 177.536 175.510 0.455 0.000 1.017 402 N CA 0.337 53.590 53.050 0.338 0.000 0.861 402 N CB -0.142 38.571 38.487 0.376 0.000 0.986 402 N HN 0.108 nan 8.380 nan 0.000 0.428 403 R N 1.608 122.302 120.500 0.323 0.000 2.081 403 R HA -0.062 4.329 4.340 0.084 0.000 0.235 403 R C 1.069 177.522 176.300 0.255 0.000 1.131 403 R CA 1.160 57.436 56.100 0.294 0.000 0.960 403 R CB -0.028 30.373 30.300 0.168 0.000 0.856 403 R HN 0.191 nan 8.270 nan 0.000 0.436 404 E N -0.948 119.373 120.200 0.202 0.000 2.208 404 E HA -0.171 4.230 4.350 0.084 0.000 0.193 404 E C 1.574 178.263 176.600 0.147 0.000 0.988 404 E CA 0.587 57.073 56.400 0.143 0.000 0.828 404 E CB -0.375 29.391 29.700 0.109 0.000 0.763 404 E HN 0.406 nan 8.360 nan 0.000 0.478 405 W N 0.651 121.981 121.300 0.050 0.000 2.378 405 W HA -0.211 4.499 4.660 0.083 0.000 0.313 405 W C 1.858 178.352 176.519 -0.041 0.000 1.197 405 W CA 1.303 58.628 57.345 -0.034 0.000 1.304 405 W CB -0.607 28.783 29.460 -0.116 0.000 1.148 405 W HN 0.001 nan 8.180 nan 0.000 0.494 406 Y N 0.921 121.303 120.300 0.137 0.000 2.224 406 Y HA -0.286 4.314 4.550 0.084 0.000 0.289 406 Y C 2.673 178.477 175.900 -0.160 0.000 1.146 406 Y CA 2.274 60.326 58.100 -0.080 0.000 1.182 406 Y CB -1.249 37.303 38.460 0.155 0.000 0.983 406 Y HN 0.109 nan 8.280 nan 0.000 0.524 407 Q N 0.066 119.921 119.800 0.092 0.000 2.061 407 Q HA -0.158 4.232 4.340 0.084 0.000 0.204 407 Q C 2.062 178.019 176.000 -0.071 0.000 0.984 407 Q CA 2.410 58.231 55.803 0.029 0.000 0.846 407 Q CB -0.507 28.258 28.738 0.045 0.000 0.902 407 Q HN 0.267 nan 8.270 nan 0.000 0.421 408 S N -0.620 114.987 115.700 -0.155 0.000 2.547 408 S HA -0.041 4.479 4.470 0.084 0.000 0.235 408 S C 1.164 175.578 174.600 -0.311 0.000 0.980 408 S CA 1.127 59.201 58.200 -0.209 0.000 0.941 408 S CB -0.124 62.941 63.200 -0.225 0.000 0.763 408 S HN 0.542 nan 8.310 nan 0.000 0.532 409 T N 1.040 115.362 114.554 -0.388 0.000 3.040 409 T HA 0.337 4.737 4.350 0.084 0.000 0.250 409 T C 0.583 175.181 174.700 -0.169 0.000 1.058 409 T CA -0.167 61.694 62.100 -0.399 0.000 0.988 409 T CB -0.015 68.457 68.868 -0.659 0.000 0.993 409 T HN 0.293 nan 8.240 nan 0.000 0.519 410 I N 4.859 125.370 120.570 -0.097 0.000 2.581 410 I HA 0.127 4.348 4.170 0.084 0.000 0.285 410 I C -1.755 174.340 176.117 -0.037 0.000 1.129 410 I CA -1.827 59.452 61.300 -0.035 0.000 1.397 410 I CB 0.226 38.222 38.000 -0.008 0.000 1.399 410 I HN 0.002 nan 8.210 nan 0.000 0.537 411 P HA 0.090 nan 4.420 nan 0.000 0.269 411 P C -0.917 176.377 177.300 -0.010 0.000 1.209 411 P CA -0.172 62.917 63.100 -0.019 0.000 0.776 411 P CB 0.865 32.560 31.700 -0.007 0.000 0.876 412 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 412 Q HA 0.000 4.390 4.340 0.084 0.000 0.214 412 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 412 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481