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 1v0d_1_A DATA FIRST_RESID 85 DATA SEQUENCE VSDITRFLSV FNEPHAGVIQ AARQQLSDEQ APLRQKLLAD LLHHVSQNIT DATA SEQUENCE AETREQDPSW FEGLESRFRN KSGYLRYSCE SRIRGYLREV SAYTSMVDEA DATA SEQUENCE AQEEYLRVLG SMCQKLKSVQ YNGSYFDRGA EASSRLCTPE GWFSCQGPFD DATA SEQUENCE LESCLSKHSI NPYGNRESRI LFSTWNLDHI IEKKRTVVPT LAEAIQDGRE DATA SEQUENCE VNWEYFYSLL FTAENLKLVH IACHKKTTHK LECDRSRIYR PQTGS 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 85 V HA 0.000 nan 4.120 nan 0.000 0.244 85 V C 0.000 176.071 176.094 -0.038 0.000 1.182 85 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 85 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 86 S N 0.565 116.259 115.700 -0.011 0.000 2.547 86 S HA -0.142 4.327 4.470 -0.000 0.000 0.235 86 S C 1.629 176.241 174.600 0.020 0.000 0.980 86 S CA 1.198 59.399 58.200 0.001 0.000 0.941 86 S CB -0.212 62.997 63.200 0.015 0.000 0.763 86 S HN 0.640 nan 8.310 nan 0.000 0.532 87 D N 2.012 122.421 120.400 0.016 0.000 2.303 87 D HA -0.230 4.409 4.640 -0.000 0.000 0.190 87 D C 1.772 178.139 176.300 0.112 0.000 1.011 87 D CA 1.590 55.643 54.000 0.088 0.000 0.860 87 D CB -0.424 40.348 40.800 -0.047 0.000 0.961 87 D HN 0.409 nan 8.370 nan 0.000 0.453 88 I N 0.834 121.267 120.570 -0.229 0.000 2.161 88 I HA -0.412 3.758 4.170 -0.000 0.000 0.246 88 I C 1.992 178.218 176.117 0.183 0.000 1.048 88 I CA 2.161 63.345 61.300 -0.193 0.000 1.314 88 I CB -0.329 37.568 38.000 -0.172 0.000 1.014 88 I HN 0.040 nan 8.210 nan 0.000 0.418 89 T N 0.967 115.600 114.554 0.131 0.000 2.685 89 T HA -0.313 4.037 4.350 -0.000 0.000 0.268 89 T C 2.264 177.069 174.700 0.175 0.000 1.034 89 T CA 2.528 64.704 62.100 0.126 0.000 1.149 89 T CB -0.749 68.165 68.868 0.078 0.000 0.860 89 T HN 0.705 nan 8.240 nan 0.000 0.449 90 R N 0.334 120.986 120.500 0.254 0.000 2.148 90 R HA 0.076 4.416 4.340 -0.000 0.000 0.227 90 R C 2.038 178.395 176.300 0.094 0.000 1.103 90 R CA 1.535 57.720 56.100 0.141 0.000 0.983 90 R CB -1.578 28.773 30.300 0.084 0.000 0.874 90 R HN 0.502 nan 8.270 nan 0.000 0.451 91 F N 0.823 120.789 119.950 0.027 0.000 2.074 91 F HA 0.138 4.665 4.527 -0.000 0.000 0.293 91 F C 2.248 178.126 175.800 0.130 0.000 1.116 91 F CA 0.777 58.825 58.000 0.080 0.000 1.212 91 F CB -0.784 38.301 39.000 0.142 0.000 0.998 91 F HN -0.021 nan 8.300 nan 0.000 0.471 92 L N -0.711 120.705 121.223 0.323 0.000 2.353 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 92 L C 2.541 179.493 176.870 0.138 0.000 1.133 92 L CA 1.133 56.095 54.840 0.203 0.000 0.798 92 L CB -0.777 41.357 42.059 0.125 0.000 0.922 92 L HN 0.215 nan 8.230 nan 0.000 0.445 93 S N -0.304 115.457 115.700 0.102 0.000 2.368 93 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 93 S C 1.792 176.390 174.600 -0.005 0.000 1.029 93 S CA 1.355 59.578 58.200 0.039 0.000 0.988 93 S CB 0.062 63.273 63.200 0.017 0.000 0.838 93 S HN 0.230 nan 8.310 nan 0.000 0.462 94 V N 0.139 120.007 119.914 -0.077 0.000 2.825 94 V HA 0.204 4.324 4.120 -0.000 0.000 0.246 94 V C 1.658 177.672 176.094 -0.134 0.000 1.068 94 V CA 0.869 63.065 62.300 -0.172 0.000 1.088 94 V CB -0.737 30.869 31.823 -0.361 0.000 0.733 94 V HN 0.499 nan 8.190 nan 0.000 0.468 95 F N 0.488 120.436 119.950 -0.003 0.000 2.802 95 F HA 0.040 4.566 4.527 -0.000 0.000 0.300 95 F C 2.225 178.020 175.800 -0.008 0.000 1.168 95 F CA 0.377 58.368 58.000 -0.015 0.000 1.433 95 F CB 0.033 39.006 39.000 -0.045 0.000 1.115 95 F HN 0.191 nan 8.300 nan 0.000 0.582 96 N N -0.126 118.689 118.700 0.192 0.000 2.414 96 N HA -0.040 4.699 4.740 -0.000 0.000 0.189 96 N C 0.277 175.905 175.510 0.195 0.000 1.039 96 N CA 0.675 53.854 53.050 0.215 0.000 0.889 96 N CB 0.191 38.780 38.487 0.170 0.000 1.085 96 N HN -0.003 nan 8.380 nan 0.000 0.442 97 E N 2.368 122.641 120.200 0.122 0.000 2.105 97 E HA 0.261 4.611 4.350 -0.000 0.000 0.285 97 E C -1.712 174.939 176.600 0.084 0.000 1.055 97 E CA -1.527 54.929 56.400 0.094 0.000 0.843 97 E CB 1.055 30.790 29.700 0.059 0.000 1.067 97 E HN 0.311 nan 8.360 nan 0.000 0.398 98 P HA 0.049 nan 4.420 nan 0.000 0.339 98 P C 0.260 177.593 177.300 0.055 0.000 1.413 98 P CA 0.860 64.011 63.100 0.084 0.000 0.833 98 P CB 0.128 31.882 31.700 0.091 0.000 2.004 99 H N -3.556 115.545 119.070 0.050 0.000 2.958 99 H HA 0.048 4.604 4.556 -0.000 0.000 0.274 99 H C 0.430 175.774 175.328 0.027 0.000 1.184 99 H CA 0.664 56.734 56.048 0.036 0.000 1.143 99 H CB -2.143 27.638 29.762 0.030 0.000 1.297 99 H HN 0.685 nan 8.280 nan 0.000 0.356 100 A N -0.841 121.996 122.820 0.029 0.000 2.464 100 A HA 0.860 5.180 4.320 -0.000 0.000 0.268 100 A C 1.984 179.580 177.584 0.019 0.000 1.244 100 A CA 0.208 52.254 52.037 0.015 0.000 0.871 100 A CB 0.329 19.330 19.000 0.001 0.000 1.400 100 A HN 1.627 nan 8.150 nan 0.000 0.455 101 G N -1.073 107.733 108.800 0.009 0.000 3.088 101 G HA2 0.286 4.246 3.960 -0.000 0.000 0.212 101 G HA3 0.286 4.246 3.960 -0.000 0.000 0.212 101 G C 0.740 175.651 174.900 0.018 0.000 1.173 101 G CA 0.943 46.051 45.100 0.013 0.000 0.779 101 G HN 0.466 nan 8.290 nan 0.000 0.540 102 V N 0.959 120.885 119.914 0.019 0.000 2.427 102 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 102 V C 2.691 178.832 176.094 0.078 0.000 1.051 102 V CA 1.151 63.472 62.300 0.034 0.000 1.048 102 V CB -0.361 31.473 31.823 0.017 0.000 0.666 102 V HN 0.428 nan 8.190 nan 0.000 0.456 103 I N 0.658 121.275 120.570 0.077 0.000 2.179 103 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 103 I C 2.892 179.051 176.117 0.071 0.000 1.088 103 I CA 1.934 63.286 61.300 0.087 0.000 1.357 103 I CB -0.728 37.319 38.000 0.078 0.000 1.051 103 I HN 0.454 nan 8.210 nan 0.000 0.409 104 Q N 0.640 120.472 119.800 0.053 0.000 2.515 104 Q HA 0.196 4.535 4.340 -0.000 0.000 0.212 104 Q C 1.927 177.953 176.000 0.043 0.000 0.970 104 Q CA 1.188 57.017 55.803 0.044 0.000 0.941 104 Q CB -0.575 28.183 28.738 0.033 0.000 0.998 104 Q HN 0.668 nan 8.270 nan 0.000 0.518 105 A N -0.046 122.804 122.820 0.051 0.000 1.909 105 A HA 0.564 4.884 4.320 -0.000 0.000 0.210 105 A C 2.651 180.275 177.584 0.067 0.000 1.273 105 A CA 1.256 53.323 52.037 0.050 0.000 0.654 105 A CB -0.757 18.269 19.000 0.044 0.000 0.945 105 A HN 0.997 nan 8.150 nan 0.000 0.471 106 A N 0.431 123.307 122.820 0.094 0.000 1.948 106 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 106 A C 2.195 179.825 177.584 0.076 0.000 1.177 106 A CA 1.733 53.833 52.037 0.105 0.000 0.636 106 A CB -0.565 18.517 19.000 0.137 0.000 0.815 106 A HN 0.531 nan 8.150 nan 0.000 0.449 107 R N -0.684 119.857 120.500 0.068 0.000 2.105 107 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 107 R C 2.456 178.784 176.300 0.045 0.000 1.135 107 R CA 1.647 57.780 56.100 0.055 0.000 0.967 107 R CB -0.362 29.969 30.300 0.051 0.000 0.861 107 R HN 0.710 nan 8.270 nan 0.000 0.442 108 Q N 0.501 120.327 119.800 0.044 0.000 2.050 108 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 108 Q C 2.132 178.154 176.000 0.036 0.000 0.980 108 Q CA 1.269 57.094 55.803 0.036 0.000 0.840 108 Q CB -0.042 28.716 28.738 0.033 0.000 0.898 108 Q HN 0.461 nan 8.270 nan 0.000 0.424 109 Q N 0.205 120.031 119.800 0.043 0.000 2.291 109 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 109 Q C 2.109 178.132 176.000 0.038 0.000 0.976 109 Q CA 0.723 56.551 55.803 0.042 0.000 0.875 109 Q CB 0.045 28.815 28.738 0.053 0.000 0.927 109 Q HN 0.420 nan 8.270 nan 0.000 0.450 110 L N -0.098 121.149 121.223 0.040 0.000 2.023 110 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 110 L C 2.843 179.730 176.870 0.028 0.000 1.073 110 L CA 1.188 56.048 54.840 0.034 0.000 0.745 110 L CB -0.839 41.242 42.059 0.037 0.000 0.900 110 L HN 0.261 nan 8.230 nan 0.000 0.435 111 S N 0.375 116.092 115.700 0.028 0.000 2.365 111 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 111 S C 1.326 175.939 174.600 0.021 0.000 1.039 111 S CA 1.821 60.035 58.200 0.023 0.000 1.033 111 S CB -1.422 61.792 63.200 0.023 0.000 0.887 111 S HN 0.513 nan 8.310 nan 0.000 0.447 112 D N 1.919 122.333 120.400 0.023 0.000 2.541 112 D HA 0.418 5.058 4.640 -0.000 0.000 0.231 112 D C 0.107 176.420 176.300 0.021 0.000 1.163 112 D CA 0.163 54.176 54.000 0.021 0.000 1.077 112 D CB -1.054 39.760 40.800 0.023 0.000 1.110 112 D HN 0.678 nan 8.370 nan 0.000 0.499 113 E N 0.651 120.863 120.200 0.019 0.000 2.953 113 E HA -0.082 4.268 4.350 -0.000 0.000 0.283 113 E C 0.128 176.739 176.600 0.019 0.000 0.931 113 E CA 1.177 57.588 56.400 0.018 0.000 0.979 113 E CB 0.408 30.117 29.700 0.015 0.000 0.976 113 E HN 0.719 nan 8.360 nan 0.000 0.486 114 Q N 0.654 120.465 119.800 0.019 0.000 2.943 114 Q HA 0.598 4.938 4.340 -0.000 0.000 0.328 114 Q C -1.086 174.925 176.000 0.018 0.000 0.934 114 Q CA -0.696 55.119 55.803 0.020 0.000 0.782 114 Q CB 1.221 29.974 28.738 0.024 0.000 1.470 114 Q HN 0.694 nan 8.270 nan 0.000 0.503 115 A N 1.520 124.351 122.820 0.018 0.000 2.466 115 A HA 0.169 4.489 4.320 -0.000 0.000 0.238 115 A C -1.563 176.030 177.584 0.015 0.000 1.074 115 A CA -0.687 51.360 52.037 0.016 0.000 0.774 115 A CB -0.457 18.552 19.000 0.016 0.000 1.015 115 A HN 0.528 nan 8.150 nan 0.000 0.498 116 P HA -0.185 nan 4.420 nan 0.000 0.215 116 P C 1.559 178.867 177.300 0.013 0.000 1.157 116 P CA 1.259 64.367 63.100 0.013 0.000 0.868 116 P CB 0.033 31.739 31.700 0.011 0.000 0.788 117 L N -0.832 120.399 121.223 0.013 0.000 2.027 117 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 117 L C 3.344 180.223 176.870 0.014 0.000 1.074 117 L CA 2.444 57.292 54.840 0.013 0.000 0.745 117 L CB -1.135 40.932 42.059 0.013 0.000 0.898 117 L HN -0.136 nan 8.230 nan 0.000 0.433 118 R N -0.147 120.363 120.500 0.017 0.000 2.096 118 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 118 R C 1.937 178.248 176.300 0.019 0.000 1.127 118 R CA 1.864 57.976 56.100 0.020 0.000 0.968 118 R CB -1.400 28.916 30.300 0.026 0.000 0.861 118 R HN 0.576 nan 8.270 nan 0.000 0.440 119 Q N -0.269 119.542 119.800 0.019 0.000 2.124 119 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 119 Q C 1.942 177.953 176.000 0.018 0.000 0.977 119 Q CA 1.541 57.356 55.803 0.019 0.000 0.850 119 Q CB -0.002 28.747 28.738 0.018 0.000 0.901 119 Q HN 0.435 nan 8.270 nan 0.000 0.429 120 K N 0.979 121.388 120.400 0.016 0.000 1.969 120 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 120 K C 2.153 178.763 176.600 0.015 0.000 1.048 120 K CA 1.314 57.611 56.287 0.017 0.000 0.948 120 K CB -1.002 31.508 32.500 0.017 0.000 0.726 120 K HN 0.362 nan 8.250 nan 0.000 0.442 121 L N 0.888 122.114 121.223 0.005 0.000 2.064 121 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 121 L C 2.528 179.377 176.870 -0.035 0.000 1.077 121 L CA 1.185 56.014 54.840 -0.018 0.000 0.766 121 L CB -0.280 41.762 42.059 -0.028 0.000 0.890 121 L HN 0.175 nan 8.230 nan 0.000 0.435 122 L N -0.535 120.680 121.223 -0.013 0.000 2.056 122 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 122 L C 2.614 179.497 176.870 0.021 0.000 1.078 122 L CA 2.037 56.876 54.840 -0.002 0.000 0.749 122 L CB -0.791 41.282 42.059 0.024 0.000 0.901 122 L HN 0.258 nan 8.230 nan 0.000 0.433 123 A N -1.030 121.809 122.820 0.031 0.000 1.902 123 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 123 A C 2.009 179.641 177.584 0.080 0.000 1.181 123 A CA 1.817 53.882 52.037 0.048 0.000 0.623 123 A CB -0.701 18.318 19.000 0.032 0.000 0.818 123 A HN 0.482 nan 8.150 nan 0.000 0.443 124 D N 0.123 120.567 120.400 0.074 0.000 2.097 124 D HA -0.125 4.514 4.640 -0.000 0.000 0.195 124 D C 2.004 178.389 176.300 0.142 0.000 0.989 124 D CA 1.095 55.175 54.000 0.132 0.000 0.827 124 D CB -0.394 40.464 40.800 0.096 0.000 0.966 124 D HN 0.428 nan 8.370 nan 0.000 0.456 125 L N 0.613 121.848 121.223 0.020 0.000 2.012 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 125 L C 2.686 179.605 176.870 0.082 0.000 1.073 125 L CA 0.682 55.491 54.840 -0.052 0.000 0.748 125 L CB -0.331 41.562 42.059 -0.275 0.000 0.891 125 L HN 0.083 nan 8.230 nan 0.000 0.431 126 L N -0.777 120.506 121.223 0.101 0.000 2.042 126 L HA -0.324 4.016 4.340 -0.000 0.000 0.210 126 L C 2.697 179.674 176.870 0.179 0.000 1.076 126 L CA 1.536 56.456 54.840 0.134 0.000 0.749 126 L CB -0.544 41.582 42.059 0.112 0.000 0.893 126 L HN 0.475 nan 8.230 nan 0.000 0.432 127 H N -1.343 117.782 119.070 0.091 0.000 2.267 127 H HA -0.285 4.271 4.556 -0.000 0.000 0.297 127 H C 2.331 177.734 175.328 0.126 0.000 1.080 127 H CA 1.955 58.057 56.048 0.090 0.000 1.278 127 H CB -0.160 29.649 29.762 0.078 0.000 1.365 127 H HN 0.407 nan 8.280 nan 0.000 0.489 128 H N 0.556 119.559 119.070 -0.112 0.000 2.390 128 H HA -0.111 4.444 4.556 -0.000 0.000 0.298 128 H C 2.246 177.549 175.328 -0.042 0.000 1.106 128 H CA 1.923 57.886 56.048 -0.142 0.000 1.297 128 H CB -0.035 29.715 29.762 -0.021 0.000 1.375 128 H HN 0.280 nan 8.280 nan 0.000 0.509 129 V N 0.039 120.095 119.914 0.237 0.000 2.500 129 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 129 V C 1.515 177.677 176.094 0.113 0.000 1.039 129 V CA 1.095 63.521 62.300 0.210 0.000 1.053 129 V CB -0.320 31.635 31.823 0.220 0.000 0.695 129 V HN 0.230 nan 8.190 nan 0.000 0.463 130 S N 2.524 118.284 115.700 0.101 0.000 4.027 130 S HA 0.071 4.541 4.470 -0.000 0.000 0.188 130 S C 0.193 174.831 174.600 0.063 0.000 1.230 130 S CA 0.267 58.520 58.200 0.089 0.000 0.920 130 S CB -0.830 62.434 63.200 0.108 0.000 1.577 130 S HN 0.571 nan 8.310 nan 0.000 0.445 131 Q N 2.096 121.922 119.800 0.043 0.000 2.423 131 Q HA 0.389 4.728 4.340 -0.000 0.000 0.278 131 Q C -1.444 174.576 176.000 0.034 0.000 1.097 131 Q CA -0.713 55.102 55.803 0.019 0.000 0.809 131 Q CB 1.447 30.153 28.738 -0.053 0.000 1.391 131 Q HN 0.247 nan 8.270 nan 0.000 0.428 132 N N 3.780 122.501 118.700 0.034 0.000 2.711 132 N HA 0.251 4.991 4.740 -0.000 0.000 0.263 132 N C 0.368 175.871 175.510 -0.012 0.000 1.667 132 N CA -0.077 52.987 53.050 0.024 0.000 0.785 132 N CB 0.005 38.518 38.487 0.043 0.000 1.231 132 N HN 0.753 nan 8.380 nan 0.000 0.503 133 I N -0.437 120.115 120.570 -0.031 0.000 2.208 133 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 133 I C 1.669 177.733 176.117 -0.088 0.000 1.097 133 I CA 1.261 62.515 61.300 -0.075 0.000 1.363 133 I CB -0.239 37.712 38.000 -0.082 0.000 1.051 133 I HN 0.297 nan 8.210 nan 0.000 0.413 134 T N 1.012 115.534 114.554 -0.053 0.000 2.759 134 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 134 T C 1.036 175.698 174.700 -0.064 0.000 1.042 134 T CA 0.914 62.980 62.100 -0.056 0.000 1.140 134 T CB -0.409 68.444 68.868 -0.025 0.000 0.864 134 T HN 0.433 nan 8.240 nan 0.000 0.455 135 A N 1.155 123.944 122.820 -0.052 0.000 2.498 135 A HA 0.329 4.649 4.320 -0.000 0.000 0.239 135 A C 1.204 178.741 177.584 -0.078 0.000 1.068 135 A CA -0.108 51.903 52.037 -0.044 0.000 0.766 135 A CB 0.292 19.284 19.000 -0.013 0.000 1.003 135 A HN 0.336 nan 8.150 nan 0.000 0.497 136 E N 0.594 120.766 120.200 -0.046 0.000 2.414 136 E HA 0.114 4.464 4.350 -0.000 0.000 0.208 136 E C 0.319 176.942 176.600 0.039 0.000 0.820 136 E CA 0.923 57.300 56.400 -0.039 0.000 1.143 136 E CB 0.531 30.211 29.700 -0.034 0.000 1.150 136 E HN 0.638 nan 8.360 nan 0.000 0.540 137 T N 0.208 114.782 114.554 0.032 0.000 2.934 137 T HA 0.275 4.625 4.350 -0.000 0.000 0.283 137 T C 0.731 175.388 174.700 -0.070 0.000 1.005 137 T CA -0.544 61.558 62.100 0.003 0.000 1.041 137 T CB 1.682 70.526 68.868 -0.039 0.000 1.042 137 T HN 0.013 nan 8.240 nan 0.000 0.505 138 R N 0.548 120.775 120.500 -0.454 0.000 2.120 138 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 138 R C 2.108 178.237 176.300 -0.285 0.000 1.123 138 R CA 1.442 57.037 56.100 -0.842 0.000 0.975 138 R CB -0.042 29.542 30.300 -1.194 0.000 0.866 138 R HN 0.680 nan 8.270 nan 0.000 0.446 139 E N 0.850 120.940 120.200 -0.184 0.000 2.051 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 139 E C 1.541 178.117 176.600 -0.040 0.000 0.991 139 E CA 1.984 58.328 56.400 -0.092 0.000 0.799 139 E CB 0.044 29.702 29.700 -0.071 0.000 0.748 139 E HN 0.576 nan 8.360 nan 0.000 0.449 140 Q N -0.767 119.020 119.800 -0.023 0.000 2.444 140 Q HA 0.063 4.403 4.340 -0.000 0.000 0.206 140 Q C -0.239 175.785 176.000 0.040 0.000 0.948 140 Q CA 0.856 56.663 55.803 0.007 0.000 0.946 140 Q CB 0.352 29.091 28.738 0.002 0.000 1.027 140 Q HN 0.066 nan 8.270 nan 0.000 0.513 141 D N -0.014 120.432 120.400 0.076 0.000 3.595 141 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 141 D C -2.168 174.296 176.300 0.274 0.000 1.395 141 D CA -1.041 53.049 54.000 0.151 0.000 0.820 141 D CB 0.836 41.721 40.800 0.143 0.000 1.431 141 D HN -0.129 nan 8.370 nan 0.000 0.690 142 P HA -0.158 nan 4.420 nan 0.000 0.219 142 P C 1.581 179.061 177.300 0.300 0.000 1.146 142 P CA 0.612 63.831 63.100 0.200 0.000 0.808 142 P CB 0.463 32.201 31.700 0.064 0.000 0.779 143 S N -1.037 114.803 115.700 0.233 0.000 2.365 143 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 143 S C 1.705 176.437 174.600 0.220 0.000 1.039 143 S CA 1.465 59.776 58.200 0.184 0.000 1.033 143 S CB -1.208 62.079 63.200 0.144 0.000 0.887 143 S HN 0.211 nan 8.310 nan 0.000 0.447 144 W N 1.171 122.520 121.300 0.082 0.000 2.302 144 W HA -0.208 4.452 4.660 -0.000 0.000 0.320 144 W C 1.398 177.829 176.519 -0.148 0.000 1.241 144 W CA 1.872 59.178 57.345 -0.065 0.000 1.264 144 W CB -0.700 28.675 29.460 -0.141 0.000 1.154 144 W HN 0.351 nan 8.180 nan 0.000 0.483 145 F N 1.170 121.280 119.950 0.267 0.000 2.771 145 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 145 F C 0.933 176.699 175.800 -0.057 0.000 1.177 145 F CA 0.525 58.581 58.000 0.092 0.000 1.450 145 F CB -1.237 37.868 39.000 0.175 0.000 1.114 145 F HN -0.224 nan 8.300 nan 0.000 0.587 146 E N 0.561 120.802 120.200 0.069 0.000 2.491 146 E HA 0.210 4.560 4.350 -0.000 0.000 0.250 146 E C 1.282 177.847 176.600 -0.060 0.000 1.061 146 E CA 0.756 57.162 56.400 0.009 0.000 0.942 146 E CB -0.173 29.520 29.700 -0.011 0.000 0.957 146 E HN 0.484 nan 8.360 nan 0.000 0.480 147 G N 3.060 111.847 108.800 -0.023 0.000 2.218 147 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 147 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 147 G C 0.182 175.063 174.900 -0.032 0.000 0.994 147 G CA -0.487 44.589 45.100 -0.041 0.000 0.637 147 G HN 0.410 nan 8.290 nan 0.000 0.505 148 L N 1.637 122.846 121.223 -0.022 0.000 2.350 148 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 148 L C 1.072 178.034 176.870 0.154 0.000 1.099 148 L CA -0.959 53.909 54.840 0.046 0.000 0.808 148 L CB 0.764 42.800 42.059 -0.039 0.000 1.149 148 L HN 0.219 nan 8.230 nan 0.000 0.442 149 E N 1.076 121.383 120.200 0.178 0.000 2.504 149 E HA -0.065 4.285 4.350 -0.000 0.000 0.266 149 E C 0.674 177.274 176.600 -0.000 0.000 1.239 149 E CA -0.002 56.413 56.400 0.024 0.000 1.064 149 E CB 0.398 30.031 29.700 -0.113 0.000 0.996 149 E HN 0.590 nan 8.360 nan 0.000 0.479 150 S N 0.320 115.973 115.700 -0.079 0.000 2.414 150 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 150 S C 1.744 176.266 174.600 -0.130 0.000 1.022 150 S CA 0.833 58.991 58.200 -0.070 0.000 0.958 150 S CB -0.149 63.010 63.200 -0.068 0.000 0.797 150 S HN 0.461 nan 8.310 nan 0.000 0.493 151 R N 1.104 121.432 120.500 -0.286 0.000 2.185 151 R HA -0.107 4.233 4.340 -0.000 0.000 0.247 151 R C -0.173 175.958 176.300 -0.283 0.000 1.159 151 R CA 0.982 56.868 56.100 -0.357 0.000 0.988 151 R CB -0.939 29.024 30.300 -0.561 0.000 0.871 151 R HN 0.348 nan 8.270 nan 0.000 0.458 152 F N 1.802 121.796 119.950 0.074 0.000 2.405 152 F HA 0.292 4.819 4.527 -0.000 0.000 0.358 152 F C 1.499 177.399 175.800 0.167 0.000 1.151 152 F CA -0.909 57.209 58.000 0.197 0.000 1.161 152 F CB 0.905 40.091 39.000 0.310 0.000 1.245 152 F HN -0.171 nan 8.300 nan 0.000 0.545 153 R N 1.537 122.192 120.500 0.259 0.000 2.146 153 R HA 0.070 4.410 4.340 -0.000 0.000 0.206 153 R C 0.266 176.603 176.300 0.062 0.000 1.049 153 R CA 0.233 56.336 56.100 0.004 0.000 1.029 153 R CB 0.003 30.303 30.300 0.001 0.000 0.949 153 R HN 0.552 nan 8.270 nan 0.000 0.471 154 N N 0.792 119.687 118.700 0.324 0.000 2.430 154 N HA 0.115 4.855 4.740 -0.000 0.000 0.298 154 N C 0.400 176.169 175.510 0.433 0.000 1.130 154 N CA -0.331 52.921 53.050 0.337 0.000 0.894 154 N CB 1.714 40.325 38.487 0.206 0.000 1.209 154 N HN -0.169 nan 8.380 nan 0.000 0.503 155 K N 0.560 121.069 120.400 0.182 0.000 1.991 155 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 155 K C 1.880 178.487 176.600 0.011 0.000 1.045 155 K CA 1.168 57.267 56.287 -0.313 0.000 0.937 155 K CB -0.207 31.873 32.500 -0.700 0.000 0.720 155 K HN 0.417 nan 8.250 nan 0.000 0.438 156 S N 0.611 116.451 115.700 0.233 0.000 2.380 156 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 156 S C 2.060 176.795 174.600 0.224 0.000 1.043 156 S CA 1.589 59.987 58.200 0.331 0.000 1.038 156 S CB -0.725 62.624 63.200 0.248 0.000 0.872 156 S HN 0.600 nan 8.310 nan 0.000 0.456 157 G N -0.129 108.805 108.800 0.223 0.000 2.440 157 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 157 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 157 G C 1.262 176.300 174.900 0.230 0.000 1.154 157 G CA 1.104 46.354 45.100 0.250 0.000 0.767 157 G HN 0.576 nan 8.290 nan 0.000 0.552 158 Y N 0.654 120.985 120.300 0.052 0.000 2.133 158 Y HA -0.001 4.549 4.550 -0.000 0.000 0.287 158 Y C 2.517 178.400 175.900 -0.029 0.000 1.134 158 Y CA 1.034 58.984 58.100 -0.250 0.000 1.133 158 Y CB -0.443 37.849 38.460 -0.279 0.000 0.987 158 Y HN 0.077 nan 8.280 nan 0.000 0.502 159 L N 0.865 122.044 121.223 -0.073 0.000 2.127 159 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 159 L C 2.684 179.614 176.870 0.100 0.000 1.089 159 L CA 1.755 56.571 54.840 -0.040 0.000 0.757 159 L CB -1.083 40.959 42.059 -0.029 0.000 0.899 159 L HN 0.247 nan 8.230 nan 0.000 0.434 160 R N -1.679 118.888 120.500 0.113 0.000 2.070 160 R HA -0.257 4.083 4.340 -0.000 0.000 0.233 160 R C 2.456 178.758 176.300 0.004 0.000 1.137 160 R CA 1.841 58.004 56.100 0.106 0.000 0.945 160 R CB -0.577 29.807 30.300 0.140 0.000 0.845 160 R HN 0.363 nan 8.270 nan 0.000 0.430 161 Y N 0.786 121.020 120.300 -0.110 0.000 2.114 161 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 161 Y C 2.615 178.372 175.900 -0.237 0.000 1.165 161 Y CA 2.132 60.151 58.100 -0.136 0.000 1.148 161 Y CB -0.648 37.756 38.460 -0.093 0.000 0.972 161 Y HN 0.138 nan 8.280 nan 0.000 0.504 162 S N -0.868 114.610 115.700 -0.369 0.000 2.359 162 S HA -0.293 4.176 4.470 -0.000 0.000 0.224 162 S C 2.366 176.777 174.600 -0.316 0.000 1.035 162 S CA 1.649 59.623 58.200 -0.375 0.000 1.018 162 S CB -1.374 61.653 63.200 -0.288 0.000 0.876 162 S HN 0.757 nan 8.310 nan 0.000 0.448 163 C N 1.648 120.764 119.300 -0.307 0.000 2.432 163 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 163 C C 2.491 177.213 174.990 -0.446 0.000 1.249 163 C CA 1.521 60.150 59.018 -0.647 0.000 1.725 163 C CB -1.719 25.421 27.740 -0.999 0.000 2.028 163 C HN 0.737 nan 8.230 nan 0.000 0.477 164 E N 0.445 120.427 120.200 -0.364 0.000 2.160 164 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 164 E C 2.341 178.696 176.600 -0.409 0.000 0.991 164 E CA 1.687 57.903 56.400 -0.307 0.000 0.810 164 E CB -0.100 29.419 29.700 -0.301 0.000 0.742 164 E HN 0.679 nan 8.360 nan 0.000 0.466 165 S N 0.550 115.937 115.700 -0.522 0.000 2.355 165 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 165 S C 1.810 176.180 174.600 -0.383 0.000 1.031 165 S CA 0.798 58.710 58.200 -0.480 0.000 0.993 165 S CB -0.098 62.783 63.200 -0.531 0.000 0.859 165 S HN 0.237 nan 8.310 nan 0.000 0.453 166 R N 0.851 121.109 120.500 -0.404 0.000 2.083 166 R HA 0.016 4.356 4.340 -0.000 0.000 0.237 166 R C 2.187 177.987 176.300 -0.832 0.000 1.137 166 R CA 1.404 57.183 56.100 -0.535 0.000 0.951 166 R CB -0.593 29.443 30.300 -0.440 0.000 0.851 166 R HN 0.371 nan 8.270 nan 0.000 0.434 167 I N 0.281 120.539 120.570 -0.520 0.000 2.394 167 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 167 I C 2.660 178.730 176.117 -0.078 0.000 1.136 167 I CA 1.080 62.232 61.300 -0.246 0.000 1.425 167 I CB -0.161 37.828 38.000 -0.018 0.000 1.079 167 I HN 0.116 nan 8.210 nan 0.000 0.425 168 R N 0.663 121.083 120.500 -0.134 0.000 2.148 168 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 168 R C 2.314 178.584 176.300 -0.051 0.000 1.088 168 R CA 1.182 57.240 56.100 -0.069 0.000 0.985 168 R CB -0.343 29.799 30.300 -0.262 0.000 0.880 168 R HN 0.411 nan 8.270 nan 0.000 0.451 169 G N -0.517 108.191 108.800 -0.153 0.000 2.402 169 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 169 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 169 G C 0.793 175.751 174.900 0.097 0.000 1.162 169 G CA 0.533 45.583 45.100 -0.083 0.000 0.777 169 G HN 0.269 nan 8.290 nan 0.000 0.539 170 Y N 0.234 120.625 120.300 0.152 0.000 2.242 170 Y HA 0.099 4.648 4.550 -0.000 0.000 0.291 170 Y C 2.588 178.672 175.900 0.306 0.000 1.137 170 Y CA -0.207 58.022 58.100 0.214 0.000 1.181 170 Y CB -0.929 37.721 38.460 0.317 0.000 0.989 170 Y HN 0.109 nan 8.280 nan 0.000 0.527 171 L N -0.255 121.254 121.223 0.476 0.000 2.093 171 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 171 L C 2.441 179.448 176.870 0.229 0.000 1.085 171 L CA 1.366 56.426 54.840 0.367 0.000 0.755 171 L CB -0.183 41.948 42.059 0.119 0.000 0.904 171 L HN 0.187 nan 8.230 nan 0.000 0.435 172 R N -0.095 120.503 120.500 0.162 0.000 2.070 172 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 172 R C 2.015 178.398 176.300 0.140 0.000 1.138 172 R CA 1.817 57.989 56.100 0.120 0.000 0.936 172 R CB -0.461 29.884 30.300 0.076 0.000 0.839 172 R HN 0.441 nan 8.270 nan 0.000 0.429 173 E N 0.268 120.557 120.200 0.148 0.000 2.187 173 E HA -0.218 4.131 4.350 -0.000 0.000 0.199 173 E C 1.960 178.645 176.600 0.140 0.000 1.004 173 E CA 1.620 58.097 56.400 0.130 0.000 0.813 173 E CB -0.116 29.656 29.700 0.120 0.000 0.736 173 E HN 0.158 nan 8.360 nan 0.000 0.468 174 V N 0.461 120.477 119.914 0.169 0.000 2.453 174 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 174 V C 2.241 178.507 176.094 0.286 0.000 1.048 174 V CA 1.581 63.992 62.300 0.184 0.000 1.049 174 V CB -0.175 31.753 31.823 0.175 0.000 0.672 174 V HN 0.182 nan 8.190 nan 0.000 0.457 175 S N 0.522 116.363 115.700 0.235 0.000 2.345 175 S HA -0.122 4.348 4.470 -0.000 0.000 0.220 175 S C 2.259 176.986 174.600 0.212 0.000 1.031 175 S CA 1.297 59.642 58.200 0.241 0.000 0.996 175 S CB -0.565 62.726 63.200 0.151 0.000 0.882 175 S HN 0.626 nan 8.310 nan 0.000 0.445 176 A N -0.112 122.804 122.820 0.160 0.000 2.159 176 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 176 A C 1.795 179.454 177.584 0.125 0.000 1.163 176 A CA 1.629 53.736 52.037 0.117 0.000 0.664 176 A CB -0.793 18.270 19.000 0.105 0.000 0.803 176 A HN 0.646 nan 8.150 nan 0.000 0.470 177 Y N 0.307 120.625 120.300 0.031 0.000 2.517 177 Y HA -0.005 4.545 4.550 -0.000 0.000 0.281 177 Y C 2.370 178.137 175.900 -0.222 0.000 1.125 177 Y CA 1.344 59.414 58.100 -0.051 0.000 1.283 177 Y CB -0.268 38.198 38.460 0.009 0.000 1.042 177 Y HN 0.323 nan 8.280 nan 0.000 0.547 178 T N -0.615 113.847 114.554 -0.153 0.000 2.802 178 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 178 T C 2.095 176.577 174.700 -0.364 0.000 1.062 178 T CA 1.787 63.643 62.100 -0.406 0.000 1.133 178 T CB -0.487 68.345 68.868 -0.060 0.000 0.852 178 T HN 0.573 nan 8.240 nan 0.000 0.485 179 S N 1.246 116.780 115.700 -0.276 0.000 2.406 179 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 179 S C 1.783 176.187 174.600 -0.327 0.000 1.020 179 S CA 0.582 58.639 58.200 -0.239 0.000 0.965 179 S CB -0.499 62.604 63.200 -0.161 0.000 0.798 179 S HN 0.452 nan 8.310 nan 0.000 0.488 180 M N 1.982 121.258 119.600 -0.539 0.000 2.568 180 M HA 0.260 4.740 4.480 -0.000 0.000 0.226 180 M C -0.590 175.379 176.300 -0.551 0.000 1.148 180 M CA -0.083 54.859 55.300 -0.596 0.000 1.007 180 M CB 0.243 32.320 32.600 -0.872 0.000 1.651 180 M HN 0.119 nan 8.290 nan 0.000 0.488 181 V N 0.101 119.727 119.914 -0.479 0.000 2.716 181 V HA 0.185 4.304 4.120 -0.000 0.000 0.304 181 V C -0.083 175.891 176.094 -0.199 0.000 1.053 181 V CA -1.084 61.016 62.300 -0.334 0.000 0.984 181 V CB 1.510 33.064 31.823 -0.449 0.000 1.021 181 V HN 0.129 nan 8.190 nan 0.000 0.467 182 D N 2.432 122.762 120.400 -0.117 0.000 2.455 182 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 182 D C 1.249 177.510 176.300 -0.066 0.000 1.138 182 D CA 0.765 54.721 54.000 -0.073 0.000 0.877 182 D CB 0.989 41.769 40.800 -0.033 0.000 1.187 182 D HN 0.789 nan 8.370 nan 0.000 0.451 183 E N 1.845 122.011 120.200 -0.057 0.000 2.171 183 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 183 E C 1.972 178.559 176.600 -0.022 0.000 0.997 183 E CA 1.790 58.164 56.400 -0.044 0.000 0.810 183 E CB -0.563 29.115 29.700 -0.037 0.000 0.738 183 E HN 0.563 nan 8.360 nan 0.000 0.467 184 A N 0.328 123.140 122.820 -0.014 0.000 1.933 184 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 184 A C 2.636 180.229 177.584 0.014 0.000 1.175 184 A CA 2.194 54.231 52.037 0.001 0.000 0.628 184 A CB -0.293 18.709 19.000 0.004 0.000 0.814 184 A HN 1.101 nan 8.150 nan 0.000 0.444 185 A N -1.578 121.251 122.820 0.014 0.000 2.308 185 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 185 A C 1.778 179.394 177.584 0.053 0.000 1.216 185 A CA 0.794 52.856 52.037 0.042 0.000 0.864 185 A CB -0.266 18.766 19.000 0.054 0.000 0.902 185 A HN 0.566 nan 8.150 nan 0.000 0.499 186 Q N -0.285 119.521 119.800 0.011 0.000 2.234 186 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 186 Q C 2.129 178.168 176.000 0.064 0.000 0.980 186 Q CA 2.111 57.916 55.803 0.003 0.000 0.869 186 Q CB -0.189 28.525 28.738 -0.041 0.000 0.912 186 Q HN 0.795 nan 8.270 nan 0.000 0.436 187 E N 0.716 120.947 120.200 0.052 0.000 2.028 187 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 187 E C 1.724 178.365 176.600 0.068 0.000 0.984 187 E CA 1.225 57.656 56.400 0.051 0.000 0.800 187 E CB -0.723 28.996 29.700 0.032 0.000 0.758 187 E HN 0.324 nan 8.360 nan 0.000 0.448 188 E N -0.663 119.581 120.200 0.074 0.000 2.118 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 188 E C 1.924 178.572 176.600 0.081 0.000 0.992 188 E CA 1.320 57.761 56.400 0.068 0.000 0.804 188 E CB -0.466 29.281 29.700 0.077 0.000 0.741 188 E HN 0.693 nan 8.360 nan 0.000 0.458 189 Y N 1.113 121.408 120.300 -0.009 0.000 2.114 189 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 189 Y C 2.316 178.201 175.900 -0.024 0.000 1.165 189 Y CA 1.785 59.877 58.100 -0.014 0.000 1.148 189 Y CB -0.322 38.140 38.460 0.003 0.000 0.972 189 Y HN -0.014 nan 8.280 nan 0.000 0.504 190 L N -0.094 121.236 121.223 0.179 0.000 2.131 190 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 190 L C 2.740 179.590 176.870 -0.035 0.000 1.092 190 L CA 1.529 56.413 54.840 0.075 0.000 0.759 190 L CB -0.640 41.469 42.059 0.082 0.000 0.903 190 L HN 0.201 nan 8.230 nan 0.000 0.435 191 R N 0.451 120.928 120.500 -0.038 0.000 2.073 191 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 191 R C 2.157 178.345 176.300 -0.188 0.000 1.134 191 R CA 1.701 57.751 56.100 -0.084 0.000 0.952 191 R CB -0.287 29.986 30.300 -0.045 0.000 0.850 191 R HN 0.183 nan 8.270 nan 0.000 0.433 192 V N 1.821 121.604 119.914 -0.217 0.000 2.307 192 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 192 V C 2.493 178.338 176.094 -0.415 0.000 1.045 192 V CA 1.736 63.816 62.300 -0.367 0.000 1.024 192 V CB -0.522 31.140 31.823 -0.269 0.000 0.651 192 V HN 0.375 nan 8.190 nan 0.000 0.449 193 L N 0.342 121.364 121.223 -0.335 0.000 2.261 193 L HA -0.102 4.238 4.340 -0.000 0.000 0.216 193 L C 2.198 178.954 176.870 -0.190 0.000 1.114 193 L CA 1.633 56.324 54.840 -0.249 0.000 0.777 193 L CB -0.583 41.354 42.059 -0.204 0.000 0.910 193 L HN 0.401 nan 8.230 nan 0.000 0.440 194 G N -1.592 107.083 108.800 -0.209 0.000 2.394 194 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 194 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 194 G C 1.542 176.281 174.900 -0.268 0.000 1.176 194 G CA 0.650 45.642 45.100 -0.180 0.000 0.786 194 G HN 0.444 nan 8.290 nan 0.000 0.533 195 S N 0.846 116.284 115.700 -0.437 0.000 2.365 195 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 195 S C 2.393 176.604 174.600 -0.649 0.000 1.039 195 S CA 1.629 59.438 58.200 -0.653 0.000 1.033 195 S CB -0.349 62.095 63.200 -1.259 0.000 0.887 195 S HN 0.328 nan 8.310 nan 0.000 0.447 196 M N 0.537 119.782 119.600 -0.591 0.000 2.149 196 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 196 M C 2.644 178.862 176.300 -0.137 0.000 1.064 196 M CA 1.190 56.387 55.300 -0.172 0.000 1.102 196 M CB -0.701 32.013 32.600 0.190 0.000 1.369 196 M HN 0.564 nan 8.290 nan 0.000 0.408 197 C N 0.758 119.949 119.300 -0.182 0.000 2.440 197 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 197 C C 3.115 177.986 174.990 -0.199 0.000 1.295 197 C CA 1.977 60.886 59.018 -0.182 0.000 1.738 197 C CB -1.163 26.511 27.740 -0.109 0.000 1.987 197 C HN 0.618 nan 8.230 nan 0.000 0.492 198 Q N 0.823 120.516 119.800 -0.179 0.000 2.030 198 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 198 Q C 2.207 178.110 176.000 -0.162 0.000 0.986 198 Q CA 2.370 58.086 55.803 -0.146 0.000 0.843 198 Q CB -0.879 27.784 28.738 -0.124 0.000 0.904 198 Q HN 0.874 nan 8.270 nan 0.000 0.420 199 K N -0.328 119.969 120.400 -0.172 0.000 2.103 199 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 199 K C 2.175 178.670 176.600 -0.174 0.000 1.048 199 K CA 1.367 57.548 56.287 -0.177 0.000 0.930 199 K CB -0.320 31.999 32.500 -0.303 0.000 0.716 199 K HN 0.483 nan 8.250 nan 0.000 0.444 200 L N 0.548 121.634 121.223 -0.228 0.000 2.056 200 L HA -0.199 4.140 4.340 -0.000 0.000 0.207 200 L C 2.312 178.768 176.870 -0.691 0.000 1.078 200 L CA 1.531 56.105 54.840 -0.442 0.000 0.749 200 L CB -0.254 41.379 42.059 -0.709 0.000 0.901 200 L HN 0.203 nan 8.230 nan 0.000 0.433 201 K N -0.278 119.777 120.400 -0.574 0.000 2.057 201 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 201 K C 2.205 178.698 176.600 -0.178 0.000 1.050 201 K CA 1.585 57.656 56.287 -0.360 0.000 0.935 201 K CB -0.256 32.169 32.500 -0.126 0.000 0.715 201 K HN 0.314 nan 8.250 nan 0.000 0.439 202 S N 0.422 116.032 115.700 -0.150 0.000 2.440 202 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 202 S C 1.744 176.303 174.600 -0.069 0.000 1.010 202 S CA 1.148 59.298 58.200 -0.083 0.000 0.972 202 S CB 0.018 63.175 63.200 -0.072 0.000 0.774 202 S HN 0.126 nan 8.310 nan 0.000 0.501 203 V N 0.559 120.410 119.914 -0.104 0.000 3.380 203 V HA 0.319 4.439 4.120 -0.000 0.000 0.307 203 V C -0.223 175.821 176.094 -0.084 0.000 1.434 203 V CA -0.066 62.191 62.300 -0.072 0.000 1.075 203 V CB -0.961 30.838 31.823 -0.041 0.000 0.954 203 V HN 0.632 nan 8.190 nan 0.000 0.444 204 Q N -0.618 119.130 119.800 -0.087 0.000 2.460 204 Q HA -0.264 4.076 4.340 -0.000 0.000 0.311 204 Q C 0.049 176.113 176.000 0.107 0.000 1.396 204 Q CA 0.795 56.631 55.803 0.055 0.000 0.838 204 Q CB -2.253 26.526 28.738 0.068 0.000 1.140 204 Q HN 0.734 nan 8.270 nan 0.000 0.415 205 Y N -2.338 117.892 120.300 -0.118 0.000 3.875 205 Y HA -0.413 4.137 4.550 -0.000 0.000 0.216 205 Y C 0.755 176.521 175.900 -0.224 0.000 1.148 205 Y CA 1.274 59.272 58.100 -0.170 0.000 1.629 205 Y CB -2.611 35.740 38.460 -0.182 0.000 1.506 205 Y HN 0.706 nan 8.280 nan 0.000 0.629 206 N N -2.635 115.950 118.700 -0.191 0.000 2.681 206 N HA -0.275 4.464 4.740 -0.000 0.000 0.250 206 N C 1.429 176.694 175.510 -0.409 0.000 1.133 206 N CA 0.274 53.053 53.050 -0.451 0.000 0.732 206 N CB -0.952 37.106 38.487 -0.715 0.000 1.107 206 N HN 0.777 nan 8.380 nan 0.000 0.559 207 G N -0.043 108.649 108.800 -0.180 0.000 2.501 207 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 207 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 207 G C 1.324 176.197 174.900 -0.045 0.000 1.114 207 G CA 1.050 46.070 45.100 -0.132 0.000 0.757 207 G HN 0.481 nan 8.290 nan 0.000 0.559 208 S N -0.421 115.238 115.700 -0.069 0.000 2.419 208 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 208 S C 2.118 176.839 174.600 0.201 0.000 1.019 208 S CA 1.187 59.410 58.200 0.039 0.000 0.982 208 S CB -0.437 62.752 63.200 -0.018 0.000 0.789 208 S HN 0.438 nan 8.310 nan 0.000 0.490 209 Y N 0.408 120.784 120.300 0.126 0.000 2.241 209 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 209 Y C 1.887 178.139 175.900 0.587 0.000 1.166 209 Y CA 0.564 58.812 58.100 0.247 0.000 1.203 209 Y CB -0.790 37.751 38.460 0.135 0.000 0.977 209 Y HN 0.370 nan 8.280 nan 0.000 0.529 210 F N -0.394 119.823 119.950 0.445 0.000 2.746 210 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 210 F C 0.380 176.463 175.800 0.472 0.000 1.113 210 F CA -0.486 57.825 58.000 0.519 0.000 1.367 210 F CB -0.678 38.516 39.000 0.324 0.000 1.111 210 F HN 0.068 nan 8.300 nan 0.000 0.590 211 D N 0.849 121.548 120.400 0.498 0.000 2.329 211 D HA 0.290 4.930 4.640 -0.000 0.000 0.232 211 D C 0.419 176.850 176.300 0.218 0.000 1.088 211 D CA -0.661 53.576 54.000 0.395 0.000 0.835 211 D CB 0.933 41.903 40.800 0.283 0.000 1.078 211 D HN 0.133 nan 8.370 nan 0.000 0.495 212 R N 2.287 122.843 120.500 0.093 0.000 2.919 212 R HA 0.363 4.703 4.340 -0.000 0.000 0.284 212 R C 1.014 177.278 176.300 -0.060 0.000 1.104 212 R CA -0.191 55.838 56.100 -0.119 0.000 1.207 212 R CB -0.375 29.675 30.300 -0.416 0.000 1.162 212 R HN 0.742 nan 8.270 nan 0.000 0.561 213 G N -1.354 107.402 108.800 -0.075 0.000 2.225 213 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.267 213 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.267 213 G C -0.038 174.868 174.900 0.009 0.000 1.024 213 G CA 0.397 45.476 45.100 -0.035 0.000 0.784 213 G HN 0.967 nan 8.290 nan 0.000 0.507 214 A N -0.933 121.902 122.820 0.025 0.000 2.386 214 A HA 0.841 5.161 4.320 -0.000 0.000 0.308 214 A C 0.216 177.825 177.584 0.042 0.000 1.128 214 A CA 0.128 52.194 52.037 0.048 0.000 0.789 214 A CB 1.027 20.076 19.000 0.082 0.000 1.325 214 A HN 0.877 nan 8.150 nan 0.000 0.437 215 E N 0.616 120.843 120.200 0.045 0.000 2.653 215 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 215 E C 1.188 177.818 176.600 0.051 0.000 0.949 215 E CA 0.937 57.363 56.400 0.043 0.000 0.953 215 E CB 0.583 30.311 29.700 0.047 0.000 0.925 215 E HN 0.799 nan 8.360 nan 0.000 0.475 216 A N 3.455 126.297 122.820 0.038 0.000 2.131 216 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 216 A C 1.771 179.389 177.584 0.056 0.000 1.158 216 A CA 1.624 53.683 52.037 0.037 0.000 0.665 216 A CB -0.553 18.460 19.000 0.022 0.000 0.795 216 A HN 0.610 nan 8.150 nan 0.000 0.460 217 S N -1.940 113.800 115.700 0.067 0.000 2.605 217 S HA 0.228 4.697 4.470 -0.000 0.000 0.217 217 S C 1.162 175.840 174.600 0.131 0.000 0.958 217 S CA 0.620 58.870 58.200 0.084 0.000 0.919 217 S CB 0.203 63.446 63.200 0.071 0.000 0.780 217 S HN 0.330 nan 8.310 nan 0.000 0.507 218 S N 1.349 117.137 115.700 0.146 0.000 2.731 218 S HA 0.236 4.706 4.470 -0.000 0.000 0.244 218 S C 0.744 175.534 174.600 0.316 0.000 1.084 218 S CA -0.595 57.737 58.200 0.219 0.000 0.877 218 S CB 0.138 63.422 63.200 0.139 0.000 0.798 218 S HN 0.697 nan 8.310 nan 0.000 0.496 219 R N 0.898 121.524 120.500 0.211 0.000 2.679 219 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 219 R C -0.046 176.365 176.300 0.185 0.000 1.076 219 R CA -0.441 55.792 56.100 0.221 0.000 1.160 219 R CB 0.265 30.625 30.300 0.101 0.000 1.054 219 R HN 0.033 nan 8.270 nan 0.000 0.507 220 L N 0.656 122.008 121.223 0.215 0.000 2.693 220 L HA 0.194 4.534 4.340 -0.000 0.000 0.235 220 L C 0.078 176.901 176.870 -0.078 0.000 1.127 220 L CA 0.161 55.106 54.840 0.175 0.000 0.914 220 L CB -0.284 42.033 42.059 0.430 0.000 1.193 220 L HN 0.891 nan 8.230 nan 0.000 0.502 221 C N -3.086 115.993 119.300 -0.368 0.000 2.822 221 C HA 0.855 5.315 4.460 -0.000 0.000 0.341 221 C C 1.053 175.867 174.990 -0.293 0.000 1.301 221 C CA -0.585 58.033 59.018 -0.667 0.000 1.706 221 C CB 0.832 27.658 27.740 -1.525 0.000 2.178 221 C HN 0.449 nan 8.230 nan 0.000 0.481 222 T N -1.555 112.872 114.554 -0.212 0.000 2.788 222 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 222 T C -1.285 173.333 174.700 -0.137 0.000 1.007 222 T CA -0.733 61.310 62.100 -0.095 0.000 1.005 222 T CB 0.456 69.325 68.868 0.001 0.000 1.012 222 T HN 0.722 nan 8.240 nan 0.000 0.530 223 P HA 0.020 nan 4.420 nan 0.000 0.231 223 P C 0.465 177.659 177.300 -0.177 0.000 1.158 223 P CA 0.753 63.777 63.100 -0.126 0.000 0.763 223 P CB 0.103 31.756 31.700 -0.077 0.000 0.805 224 E N -0.828 119.293 120.200 -0.132 0.000 2.472 224 E HA 0.257 4.607 4.350 -0.000 0.000 0.196 224 E C 1.489 177.896 176.600 -0.321 0.000 1.033 224 E CA 0.678 56.995 56.400 -0.138 0.000 0.886 224 E CB -0.483 29.270 29.700 0.087 0.000 0.944 224 E HN 0.250 nan 8.360 nan 0.000 0.492 225 G N 0.034 108.609 108.800 -0.374 0.000 2.148 225 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 225 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 225 G C -0.583 174.115 174.900 -0.338 0.000 0.993 225 G CA -0.466 44.375 45.100 -0.432 0.000 0.661 225 G HN 0.143 nan 8.290 nan 0.000 0.518 226 W N 0.328 121.478 121.300 -0.250 0.000 2.335 226 W HA 0.706 5.366 4.660 -0.000 0.000 0.306 226 W C 0.133 176.498 176.519 -0.256 0.000 1.216 226 W CA -0.709 56.544 57.345 -0.153 0.000 1.237 226 W CB 0.362 29.768 29.460 -0.090 0.000 1.243 226 W HN 0.047 nan 8.180 nan 0.000 0.493 227 F N 2.149 122.154 119.950 0.091 0.000 2.422 227 F HA 0.486 5.013 4.527 -0.000 0.000 0.333 227 F C 0.613 176.518 175.800 0.175 0.000 1.095 227 F CA -0.788 57.252 58.000 0.067 0.000 1.038 227 F CB 1.442 40.389 39.000 -0.088 0.000 1.156 227 F HN -0.012 nan 8.300 nan 0.000 0.483 228 S N 1.248 117.201 115.700 0.421 0.000 2.473 228 S HA 0.282 4.752 4.470 -0.000 0.000 0.307 228 S C -0.759 174.169 174.600 0.547 0.000 1.094 228 S CA -0.734 57.723 58.200 0.429 0.000 1.070 228 S CB 1.453 64.810 63.200 0.260 0.000 1.019 228 S HN 0.840 nan 8.310 nan 0.000 0.480 229 C N 3.517 123.212 119.300 0.659 0.000 2.642 229 C HA 0.110 4.570 4.460 -0.000 0.000 0.420 229 C C 1.402 176.559 174.990 0.280 0.000 1.349 229 C CA 0.098 59.417 59.018 0.502 0.000 1.821 229 C CB -0.724 27.211 27.740 0.324 0.000 2.637 229 C HN 0.911 nan 8.230 nan 0.000 0.605 230 Q N 3.804 123.736 119.800 0.220 0.000 2.247 230 Q HA 0.280 4.620 4.340 -0.000 0.000 0.205 230 Q C 1.098 177.148 176.000 0.083 0.000 0.896 230 Q CA 0.540 56.426 55.803 0.138 0.000 0.950 230 Q CB 0.089 28.902 28.738 0.126 0.000 1.054 230 Q HN 1.170 nan 8.270 nan 0.000 0.482 231 G N 2.799 111.646 108.800 0.077 0.000 2.880 231 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.617 231 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.617 231 G C -2.626 172.295 174.900 0.034 0.000 1.493 231 G CA -0.948 44.172 45.100 0.033 0.000 0.916 231 G HN 0.092 nan 8.290 nan 0.000 0.553 232 P HA 0.166 nan 4.420 nan 0.000 0.271 232 P C 1.206 178.496 177.300 -0.017 0.000 1.238 232 P CA 0.545 63.663 63.100 0.030 0.000 0.794 232 P CB 0.156 31.843 31.700 -0.023 0.000 0.959 233 F N 1.034 120.940 119.950 -0.074 0.000 2.161 233 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 233 F C 1.161 176.897 175.800 -0.108 0.000 1.089 233 F CA 1.681 59.617 58.000 -0.105 0.000 1.282 233 F CB -1.367 37.484 39.000 -0.248 0.000 1.010 233 F HN 0.155 nan 8.300 nan 0.000 0.485 234 D N 0.803 120.369 120.400 -1.390 0.000 2.336 234 D HA 0.151 4.791 4.640 -0.000 0.000 0.228 234 D C 0.118 176.145 176.300 -0.454 0.000 1.120 234 D CA 0.205 53.584 54.000 -1.034 0.000 0.839 234 D CB -0.334 39.683 40.800 -1.305 0.000 0.932 234 D HN 0.390 nan 8.370 nan 0.000 0.509 235 L N -1.263 119.781 121.223 -0.297 0.000 2.359 235 L HA 0.527 4.867 4.340 -0.000 0.000 0.256 235 L C 1.514 178.326 176.870 -0.096 0.000 1.026 235 L CA -0.524 54.217 54.840 -0.166 0.000 0.828 235 L CB 1.894 43.870 42.059 -0.138 0.000 1.406 235 L HN -0.063 nan 8.230 nan 0.000 0.413 236 E N 0.507 120.667 120.200 -0.067 0.000 2.112 236 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 236 E C 0.717 177.306 176.600 -0.019 0.000 0.979 236 E CA 1.225 57.603 56.400 -0.036 0.000 0.814 236 E CB 0.209 29.890 29.700 -0.032 0.000 0.762 236 E HN 0.684 nan 8.360 nan 0.000 0.460 237 S N -2.406 113.279 115.700 -0.025 0.000 2.671 237 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 237 S C -0.413 174.174 174.600 -0.022 0.000 1.165 237 S CA -0.230 57.965 58.200 -0.009 0.000 0.822 237 S CB 1.011 64.206 63.200 -0.009 0.000 1.150 237 S HN 0.685 nan 8.310 nan 0.000 0.479 238 C N 2.532 121.824 119.300 -0.013 0.000 2.442 238 C HA 0.461 4.921 4.460 -0.000 0.000 0.362 238 C C 1.804 176.729 174.990 -0.108 0.000 1.242 238 C CA -0.705 58.279 59.018 -0.055 0.000 1.741 238 C CB -2.221 25.500 27.740 -0.031 0.000 2.378 238 C HN 0.806 nan 8.230 nan 0.000 0.549 239 L N 4.348 125.499 121.223 -0.120 0.000 2.191 239 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 239 L C 2.507 179.275 176.870 -0.171 0.000 1.103 239 L CA 1.349 56.118 54.840 -0.119 0.000 0.769 239 L CB -0.294 41.708 42.059 -0.095 0.000 0.908 239 L HN 0.753 nan 8.230 nan 0.000 0.438 240 S N -1.071 114.442 115.700 -0.310 0.000 2.501 240 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 240 S C 0.514 174.889 174.600 -0.375 0.000 0.997 240 S CA -0.053 57.900 58.200 -0.412 0.000 0.919 240 S CB 0.081 62.833 63.200 -0.747 0.000 0.778 240 S HN 0.292 nan 8.310 nan 0.000 0.523 241 K N 1.382 121.594 120.400 -0.314 0.000 3.239 241 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 241 K C -1.096 175.501 176.600 -0.004 0.000 1.049 241 K CA 0.216 56.435 56.287 -0.114 0.000 0.769 241 K CB -2.099 30.368 32.500 -0.056 0.000 1.305 241 K HN 0.632 nan 8.250 nan 0.000 0.469 242 H N 0.284 119.415 119.070 0.102 0.000 2.764 242 H HA 0.259 4.815 4.556 -0.000 0.000 0.341 242 H C 0.842 176.477 175.328 0.512 0.000 1.072 242 H CA 0.544 56.734 56.048 0.236 0.000 1.444 242 H CB 0.903 30.701 29.762 0.059 0.000 1.458 242 H HN 0.457 nan 8.280 nan 0.000 0.572 243 S N 3.403 119.521 115.700 0.696 0.000 2.685 243 S HA 0.723 5.192 4.470 -0.000 0.000 0.282 243 S C -0.881 174.029 174.600 0.517 0.000 1.159 243 S CA -0.933 57.630 58.200 0.605 0.000 0.833 243 S CB 2.076 65.554 63.200 0.462 0.000 1.151 243 S HN 0.646 nan 8.310 nan 0.000 0.485 244 I N 0.543 121.297 120.570 0.306 0.000 2.739 244 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 244 I C -2.209 173.705 176.117 -0.338 0.000 1.582 244 I CA -0.368 60.900 61.300 -0.053 0.000 1.035 244 I CB 1.874 39.608 38.000 -0.443 0.000 1.432 244 I HN 0.985 nan 8.210 nan 0.000 0.444 245 N N 8.044 126.328 118.700 -0.695 0.000 2.776 245 N HA 0.436 5.176 4.740 -0.000 0.000 0.245 245 N C -2.008 173.224 175.510 -0.464 0.000 1.121 245 N CA -1.861 50.691 53.050 -0.830 0.000 0.852 245 N CB 1.357 38.835 38.487 -1.681 0.000 1.142 245 N HN 0.342 nan 8.380 nan 0.000 0.514 246 P HA -0.175 nan 4.420 nan 0.000 0.226 246 P C 0.286 177.560 177.300 -0.044 0.000 1.146 246 P CA 1.077 63.937 63.100 -0.401 0.000 0.773 246 P CB 0.016 31.168 31.700 -0.913 0.000 0.772 247 Y N -0.037 120.187 120.300 -0.126 0.000 2.544 247 Y HA 0.222 4.772 4.550 -0.000 0.000 0.286 247 Y C 2.491 178.286 175.900 -0.176 0.000 1.141 247 Y CA 1.033 59.031 58.100 -0.170 0.000 1.299 247 Y CB -0.489 37.786 38.460 -0.309 0.000 1.030 247 Y HN 0.002 nan 8.280 nan 0.000 0.543 248 G N -0.311 108.519 108.800 0.049 0.000 3.805 248 G HA2 0.153 4.113 3.960 -0.000 0.000 0.290 248 G HA3 0.153 4.113 3.960 -0.000 0.000 0.290 248 G C -0.430 174.550 174.900 0.133 0.000 1.077 248 G CA -0.053 45.065 45.100 0.030 0.000 0.852 248 G HN 0.149 nan 8.290 nan 0.000 0.531 249 N N -0.309 118.589 118.700 0.330 0.000 3.997 249 N HA 0.017 4.757 4.740 -0.000 0.000 0.209 249 N C 0.640 176.162 175.510 0.019 0.000 1.108 249 N CA -0.582 52.590 53.050 0.204 0.000 1.020 249 N CB 0.978 39.531 38.487 0.111 0.000 1.628 249 N HN 0.014 nan 8.380 nan 0.000 0.588 250 R N 1.892 122.334 120.500 -0.097 0.000 2.073 250 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 250 R C 1.405 177.523 176.300 -0.303 0.000 1.134 250 R CA 2.007 57.881 56.100 -0.377 0.000 0.952 250 R CB -0.142 30.027 30.300 -0.218 0.000 0.850 250 R HN 0.737 nan 8.270 nan 0.000 0.433 251 E N -0.198 119.922 120.200 -0.133 0.000 2.153 251 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 251 E C 1.803 178.352 176.600 -0.085 0.000 0.988 251 E CA 1.382 57.707 56.400 -0.124 0.000 0.811 251 E CB -0.070 29.535 29.700 -0.159 0.000 0.746 251 E HN 0.319 nan 8.360 nan 0.000 0.466 252 S N 0.132 115.829 115.700 -0.005 0.000 2.368 252 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 252 S C 2.057 176.578 174.600 -0.131 0.000 1.029 252 S CA 1.187 59.384 58.200 -0.006 0.000 0.988 252 S CB -0.253 62.952 63.200 0.008 0.000 0.838 252 S HN 0.290 nan 8.310 nan 0.000 0.462 253 R N 0.250 120.589 120.500 -0.269 0.000 2.096 253 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 253 R C 2.118 178.287 176.300 -0.218 0.000 1.127 253 R CA 1.677 57.551 56.100 -0.377 0.000 0.968 253 R CB -0.350 29.355 30.300 -0.991 0.000 0.861 253 R HN 0.514 nan 8.270 nan 0.000 0.440 254 I N 0.518 120.963 120.570 -0.209 0.000 2.406 254 I HA -0.227 3.942 4.170 -0.000 0.000 0.249 254 I C 2.112 178.202 176.117 -0.046 0.000 1.122 254 I CA 0.707 61.934 61.300 -0.123 0.000 1.431 254 I CB -0.084 37.832 38.000 -0.140 0.000 1.087 254 I HN 0.177 nan 8.210 nan 0.000 0.424 255 L N -0.300 120.908 121.223 -0.024 0.000 2.131 255 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 255 L C 2.432 179.369 176.870 0.112 0.000 1.092 255 L CA 1.122 55.988 54.840 0.043 0.000 0.759 255 L CB -0.522 41.583 42.059 0.077 0.000 0.903 255 L HN 0.196 nan 8.230 nan 0.000 0.435 256 F N 0.437 120.288 119.950 -0.166 0.000 2.373 256 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 256 F C 2.440 178.176 175.800 -0.107 0.000 1.080 256 F CA 1.029 58.857 58.000 -0.288 0.000 1.417 256 F CB -0.262 38.442 39.000 -0.494 0.000 1.070 256 F HN -0.025 nan 8.300 nan 0.000 0.546 257 S N -0.965 114.708 115.700 -0.045 0.000 2.423 257 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 257 S C 2.108 176.667 174.600 -0.069 0.000 1.014 257 S CA 1.548 59.705 58.200 -0.071 0.000 0.965 257 S CB -0.609 62.574 63.200 -0.028 0.000 0.785 257 S HN 0.635 nan 8.310 nan 0.000 0.495 258 T N -2.268 112.273 114.554 -0.022 0.000 3.067 258 T HA 0.019 4.369 4.350 -0.000 0.000 0.261 258 T C 0.183 174.828 174.700 -0.093 0.000 1.110 258 T CA -0.079 61.990 62.100 -0.051 0.000 1.113 258 T CB -0.313 68.508 68.868 -0.078 0.000 0.917 258 T HN 0.239 nan 8.240 nan 0.000 0.499 259 W N 3.092 124.175 121.300 -0.361 0.000 2.266 259 W HA 0.482 5.142 4.660 -0.000 0.000 0.317 259 W C 0.608 176.907 176.519 -0.367 0.000 1.310 259 W CA -1.047 56.062 57.345 -0.393 0.000 1.207 259 W CB 0.196 29.312 29.460 -0.573 0.000 1.199 259 W HN 0.133 nan 8.180 nan 0.000 0.544 260 N N 3.044 121.668 118.700 -0.128 0.000 2.430 260 N HA 0.378 5.118 4.740 -0.000 0.000 0.298 260 N C -1.318 174.142 175.510 -0.084 0.000 1.130 260 N CA -0.574 52.387 53.050 -0.148 0.000 0.894 260 N CB 1.145 39.417 38.487 -0.359 0.000 1.209 260 N HN 0.379 nan 8.380 nan 0.000 0.503 261 L N 2.716 123.944 121.223 0.008 0.000 2.352 261 L HA 0.171 4.510 4.340 -0.000 0.000 0.272 261 L C -0.317 176.524 176.870 -0.049 0.000 1.109 261 L CA -0.564 54.303 54.840 0.045 0.000 0.952 261 L CB 0.235 42.388 42.059 0.158 0.000 1.314 261 L HN 0.515 nan 8.230 nan 0.000 0.427 262 D N 1.238 121.570 120.400 -0.113 0.000 2.312 262 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 262 D C -0.045 176.230 176.300 -0.042 0.000 1.150 262 D CA -0.184 53.769 54.000 -0.078 0.000 0.870 262 D CB 0.638 41.380 40.800 -0.097 0.000 1.153 262 D HN 0.284 nan 8.370 nan 0.000 0.457 263 H N 3.754 122.756 119.070 -0.112 0.000 2.899 263 H HA 0.151 4.707 4.556 -0.000 0.000 0.303 263 H C 1.140 176.452 175.328 -0.027 0.000 1.042 263 H CA -0.057 55.909 56.048 -0.137 0.000 1.479 263 H CB 0.676 30.277 29.762 -0.269 0.000 1.493 263 H HN 0.444 nan 8.280 nan 0.000 0.534 264 I N 2.421 123.070 120.570 0.130 0.000 2.179 264 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 264 I C 0.629 176.850 176.117 0.173 0.000 1.088 264 I CA 1.214 62.650 61.300 0.227 0.000 1.357 264 I CB -0.020 38.088 38.000 0.180 0.000 1.051 264 I HN 0.470 nan 8.210 nan 0.000 0.409 265 I N 2.017 122.623 120.570 0.060 0.000 2.291 265 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 265 I C 0.109 176.163 176.117 -0.105 0.000 1.050 265 I CA -0.310 60.983 61.300 -0.012 0.000 1.245 265 I CB 0.313 38.297 38.000 -0.027 0.000 1.405 265 I HN 0.156 nan 8.210 nan 0.000 0.478 266 E N 6.157 126.223 120.200 -0.223 0.000 2.708 266 E HA -0.162 4.188 4.350 -0.000 0.000 0.260 266 E C 1.011 177.414 176.600 -0.328 0.000 0.937 266 E CA 0.277 56.468 56.400 -0.347 0.000 0.953 266 E CB 0.751 30.208 29.700 -0.406 0.000 0.915 266 E HN 0.591 nan 8.360 nan 0.000 0.487 267 K N 4.489 124.590 120.400 -0.498 0.000 2.044 267 K HA -0.141 4.178 4.320 -0.000 0.000 0.204 267 K C 1.773 178.136 176.600 -0.394 0.000 1.049 267 K CA 1.025 56.989 56.287 -0.538 0.000 0.945 267 K CB 0.082 31.996 32.500 -0.976 0.000 0.724 267 K HN 0.215 nan 8.250 nan 0.000 0.440 268 K N 0.338 120.522 120.400 -0.361 0.000 2.044 268 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 268 K C 2.446 178.911 176.600 -0.225 0.000 1.049 268 K CA 0.841 56.966 56.287 -0.270 0.000 0.945 268 K CB 0.046 32.426 32.500 -0.200 0.000 0.724 268 K HN -0.017 nan 8.250 nan 0.000 0.440 269 R N 0.096 120.470 120.500 -0.210 0.000 2.081 269 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 269 R C 1.678 177.897 176.300 -0.136 0.000 1.131 269 R CA 2.564 58.569 56.100 -0.158 0.000 0.960 269 R CB -0.305 29.891 30.300 -0.172 0.000 0.856 269 R HN 0.455 nan 8.270 nan 0.000 0.436 270 T N -4.415 110.047 114.554 -0.154 0.000 3.176 270 T HA 0.176 4.526 4.350 -0.000 0.000 0.259 270 T C 1.732 176.379 174.700 -0.087 0.000 0.978 270 T CA 0.290 62.329 62.100 -0.101 0.000 1.050 270 T CB -0.483 68.341 68.868 -0.072 0.000 1.136 270 T HN -0.067 nan 8.240 nan 0.000 0.465 271 V N 2.252 122.091 119.914 -0.125 0.000 2.261 271 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 271 V C 2.799 178.852 176.094 -0.068 0.000 1.047 271 V CA 1.629 63.889 62.300 -0.066 0.000 1.015 271 V CB -0.919 30.819 31.823 -0.141 0.000 0.642 271 V HN 0.325 nan 8.190 nan 0.000 0.446 272 V N 1.323 121.109 119.914 -0.213 0.000 2.233 272 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 272 V C 0.443 176.348 176.094 -0.316 0.000 1.050 272 V CA 2.841 64.960 62.300 -0.302 0.000 1.010 272 V CB -1.972 29.564 31.823 -0.477 0.000 0.637 272 V HN 0.531 nan 8.190 nan 0.000 0.444 273 P HA -0.168 nan 4.420 nan 0.000 0.215 273 P C 1.691 178.984 177.300 -0.011 0.000 1.153 273 P CA 1.905 64.914 63.100 -0.152 0.000 0.853 273 P CB -0.283 31.364 31.700 -0.087 0.000 0.788 274 T N 1.130 115.690 114.554 0.010 0.000 2.788 274 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 274 T C 1.793 176.508 174.700 0.025 0.000 1.044 274 T CA 0.735 62.894 62.100 0.098 0.000 1.139 274 T CB -0.796 68.198 68.868 0.210 0.000 0.867 274 T HN 0.004 nan 8.240 nan 0.000 0.454 275 L N 1.161 122.285 121.223 -0.164 0.000 2.012 275 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 275 L C 2.681 179.417 176.870 -0.224 0.000 1.073 275 L CA 2.306 56.745 54.840 -0.669 0.000 0.748 275 L CB -1.344 40.348 42.059 -0.613 0.000 0.891 275 L HN 0.283 nan 8.230 nan 0.000 0.431 276 A N -0.414 122.438 122.820 0.052 0.000 1.845 276 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 276 A C 2.113 179.766 177.584 0.115 0.000 1.195 276 A CA 1.612 53.772 52.037 0.205 0.000 0.616 276 A CB -0.740 18.445 19.000 0.308 0.000 0.832 276 A HN 0.508 nan 8.150 nan 0.000 0.443 277 E N -0.248 120.010 120.200 0.096 0.000 2.130 277 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 277 E C 2.302 178.979 176.600 0.127 0.000 0.998 277 E CA 1.292 57.754 56.400 0.103 0.000 0.806 277 E CB -0.358 29.404 29.700 0.103 0.000 0.738 277 E HN 0.549 nan 8.360 nan 0.000 0.459 278 A N 0.823 123.699 122.820 0.093 0.000 1.930 278 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 278 A C 2.223 179.924 177.584 0.195 0.000 1.175 278 A CA 0.850 52.969 52.037 0.136 0.000 0.627 278 A CB -0.471 18.507 19.000 -0.036 0.000 0.815 278 A HN 0.202 nan 8.150 nan 0.000 0.443 279 I N -0.518 120.112 120.570 0.101 0.000 2.676 279 I HA -0.240 3.930 4.170 -0.000 0.000 0.259 279 I C 2.363 178.563 176.117 0.139 0.000 1.194 279 I CA 1.045 62.423 61.300 0.129 0.000 1.473 279 I CB -0.223 37.854 38.000 0.128 0.000 1.096 279 I HN 0.484 nan 8.210 nan 0.000 0.443 280 Q N -0.120 119.758 119.800 0.129 0.000 2.354 280 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 280 Q C 1.500 177.563 176.000 0.105 0.000 0.933 280 Q CA 0.862 56.725 55.803 0.100 0.000 0.901 280 Q CB -0.047 28.738 28.738 0.077 0.000 1.007 280 Q HN 0.430 nan 8.270 nan 0.000 0.495 281 D N -0.026 120.467 120.400 0.155 0.000 2.133 281 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 281 D C 1.373 177.707 176.300 0.056 0.000 1.001 281 D CA 2.571 56.651 54.000 0.133 0.000 0.844 281 D CB -0.090 40.861 40.800 0.252 0.000 0.944 281 D HN 0.371 nan 8.370 nan 0.000 0.447 282 G N -1.027 107.818 108.800 0.074 0.000 2.391 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.204 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.204 282 G C 0.394 175.302 174.900 0.014 0.000 1.012 282 G CA 0.010 45.130 45.100 0.033 0.000 0.651 282 G HN 0.386 nan 8.290 nan 0.000 0.494 283 R N 1.238 121.700 120.500 -0.064 0.000 2.679 283 R HA 0.456 4.796 4.340 -0.000 0.000 0.269 283 R C 0.240 176.620 176.300 0.133 0.000 1.076 283 R CA -0.281 55.755 56.100 -0.108 0.000 1.160 283 R CB 0.528 30.491 30.300 -0.562 0.000 1.054 283 R HN 0.338 nan 8.270 nan 0.000 0.507 284 E N 1.270 121.562 120.200 0.154 0.000 2.299 284 E HA 0.042 4.391 4.350 -0.000 0.000 0.272 284 E C -0.818 175.993 176.600 0.352 0.000 1.043 284 E CA -0.245 56.285 56.400 0.216 0.000 0.895 284 E CB 0.834 30.623 29.700 0.149 0.000 1.011 284 E HN 0.184 nan 8.360 nan 0.000 0.432 285 V N 4.842 124.955 119.914 0.333 0.000 2.530 285 V HA -0.030 4.090 4.120 -0.000 0.000 0.282 285 V C 0.642 176.906 176.094 0.284 0.000 1.048 285 V CA -0.397 62.094 62.300 0.319 0.000 0.997 285 V CB 1.055 33.030 31.823 0.253 0.000 0.987 285 V HN 0.591 nan 8.190 nan 0.000 0.477 286 N N 5.922 124.760 118.700 0.230 0.000 3.178 286 N HA 0.015 4.755 4.740 -0.000 0.000 0.300 286 N C 1.227 176.860 175.510 0.205 0.000 1.242 286 N CA -0.490 52.621 53.050 0.102 0.000 1.192 286 N CB -0.063 38.443 38.487 0.032 0.000 1.463 286 N HN 0.840 nan 8.380 nan 0.000 0.539 287 W N 1.003 122.465 121.300 0.269 0.000 2.341 287 W HA -0.196 4.464 4.660 -0.000 0.000 0.283 287 W C 0.331 177.031 176.519 0.301 0.000 1.215 287 W CA 0.449 57.983 57.345 0.314 0.000 1.211 287 W CB -0.346 29.199 29.460 0.142 0.000 1.131 287 W HN 0.281 nan 8.180 nan 0.000 0.552 288 E N 0.559 120.478 120.200 -0.469 0.000 2.153 288 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 288 E C 1.837 178.492 176.600 0.093 0.000 0.988 288 E CA 1.887 58.052 56.400 -0.391 0.000 0.811 288 E CB -1.073 28.257 29.700 -0.617 0.000 0.746 288 E HN 0.423 nan 8.360 nan 0.000 0.466 289 Y N 0.016 120.276 120.300 -0.066 0.000 2.145 289 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 289 Y C 1.620 177.427 175.900 -0.154 0.000 1.145 289 Y CA 1.415 59.419 58.100 -0.160 0.000 1.148 289 Y CB -0.581 37.674 38.460 -0.342 0.000 0.981 289 Y HN 0.032 nan 8.280 nan 0.000 0.507 290 F N -1.381 118.494 119.950 -0.124 0.000 2.216 290 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 290 F C 2.320 178.057 175.800 -0.105 0.000 1.085 290 F CA 1.645 59.517 58.000 -0.214 0.000 1.326 290 F CB -1.090 37.880 39.000 -0.049 0.000 1.027 290 F HN 0.163 nan 8.300 nan 0.000 0.497 291 Y N 0.856 121.276 120.300 0.200 0.000 2.097 291 Y HA -0.292 4.257 4.550 -0.000 0.000 0.282 291 Y C 2.602 178.562 175.900 0.100 0.000 1.152 291 Y CA 1.815 60.081 58.100 0.277 0.000 1.136 291 Y CB -0.838 37.901 38.460 0.465 0.000 0.975 291 Y HN -0.072 nan 8.280 nan 0.000 0.498 292 S N 0.531 116.294 115.700 0.105 0.000 2.368 292 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 292 S C 1.855 176.347 174.600 -0.180 0.000 1.044 292 S CA 1.750 59.935 58.200 -0.024 0.000 1.062 292 S CB -0.775 62.437 63.200 0.021 0.000 0.931 292 S HN 0.338 nan 8.310 nan 0.000 0.440 293 L N 0.999 122.045 121.223 -0.294 0.000 2.042 293 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 293 L C 2.153 178.869 176.870 -0.258 0.000 1.076 293 L CA 1.542 56.201 54.840 -0.302 0.000 0.749 293 L CB -1.156 40.634 42.059 -0.448 0.000 0.893 293 L HN 0.309 nan 8.230 nan 0.000 0.432 294 L N -2.768 118.188 121.223 -0.445 0.000 2.179 294 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 294 L C 1.353 177.780 176.870 -0.739 0.000 1.096 294 L CA 0.899 55.303 54.840 -0.726 0.000 0.779 294 L CB -0.152 41.127 42.059 -1.299 0.000 0.922 294 L HN 0.153 nan 8.230 nan 0.000 0.443 295 F N -2.433 117.416 119.950 -0.168 0.000 2.856 295 F HA 0.232 4.759 4.527 -0.000 0.000 0.338 295 F C 0.663 176.397 175.800 -0.110 0.000 1.100 295 F CA -0.394 57.521 58.000 -0.142 0.000 1.150 295 F CB 0.305 39.120 39.000 -0.309 0.000 1.101 295 F HN -0.261 nan 8.300 nan 0.000 0.548 296 T N 0.023 114.579 114.554 0.004 0.000 2.945 296 T HA 0.515 4.865 4.350 -0.000 0.000 0.286 296 T C 1.153 175.900 174.700 0.079 0.000 1.025 296 T CA -0.129 62.048 62.100 0.128 0.000 1.039 296 T CB 1.987 70.905 68.868 0.084 0.000 1.068 296 T HN 0.069 nan 8.240 nan 0.000 0.497 297 A N 0.663 123.541 122.820 0.096 0.000 2.216 297 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 297 A C 1.840 179.400 177.584 -0.041 0.000 1.160 297 A CA 1.041 53.008 52.037 -0.116 0.000 0.725 297 A CB -0.680 18.135 19.000 -0.308 0.000 0.784 297 A HN 0.920 nan 8.150 nan 0.000 0.472 298 E N -0.598 119.608 120.200 0.009 0.000 2.153 298 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 298 E C 1.270 177.862 176.600 -0.014 0.000 0.988 298 E CA 1.237 57.644 56.400 0.012 0.000 0.811 298 E CB -0.054 29.665 29.700 0.032 0.000 0.746 298 E HN 0.642 nan 8.360 nan 0.000 0.466 299 N N -0.356 118.312 118.700 -0.053 0.000 2.170 299 N HA 0.101 4.840 4.740 -0.000 0.000 0.222 299 N C -1.006 174.433 175.510 -0.120 0.000 1.218 299 N CA -0.006 53.004 53.050 -0.067 0.000 0.889 299 N CB 0.608 39.041 38.487 -0.090 0.000 1.083 299 N HN -0.093 nan 8.380 nan 0.000 0.520 300 L N 0.922 122.061 121.223 -0.140 0.000 2.313 300 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 300 L C -0.099 176.726 176.870 -0.075 0.000 1.013 300 L CA -0.711 54.021 54.840 -0.180 0.000 0.816 300 L CB 1.955 43.887 42.059 -0.211 0.000 1.236 300 L HN -0.123 nan 8.230 nan 0.000 0.419 301 K N 2.881 123.265 120.400 -0.026 0.000 2.206 301 K HA 0.434 4.754 4.320 -0.000 0.000 0.264 301 K C -1.038 175.595 176.600 0.055 0.000 0.967 301 K CA -0.936 55.372 56.287 0.035 0.000 0.844 301 K CB 2.210 34.755 32.500 0.074 0.000 1.099 301 K HN 0.289 nan 8.250 nan 0.000 0.441 302 L N 5.818 127.115 121.223 0.123 0.000 2.295 302 L HA 0.240 4.580 4.340 -0.000 0.000 0.288 302 L C -0.776 176.232 176.870 0.229 0.000 1.079 302 L CA -0.269 54.695 54.840 0.206 0.000 0.830 302 L CB 0.695 42.954 42.059 0.334 0.000 1.200 302 L HN 0.336 nan 8.230 nan 0.000 0.438 303 V N 2.291 122.257 119.914 0.087 0.000 2.769 303 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 303 V C 0.038 175.878 176.094 -0.423 0.000 1.061 303 V CA -0.793 61.470 62.300 -0.060 0.000 0.931 303 V CB 1.389 33.184 31.823 -0.048 0.000 1.010 303 V HN 0.848 nan 8.190 nan 0.000 0.433 304 H N 3.032 121.482 119.070 -1.033 0.000 2.679 304 H HA 0.250 4.806 4.556 -0.000 0.000 0.369 304 H C 1.053 175.915 175.328 -0.777 0.000 1.178 304 H CA 0.754 55.763 56.048 -1.733 0.000 1.419 304 H CB 1.632 30.405 29.762 -1.649 0.000 1.458 304 H HN 0.925 nan 8.280 nan 0.000 0.605 305 I N 2.742 122.805 120.570 -0.846 0.000 2.423 305 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 305 I C 1.934 178.041 176.117 -0.017 0.000 1.151 305 I CA 1.597 62.708 61.300 -0.315 0.000 1.421 305 I CB -0.380 37.416 38.000 -0.340 0.000 1.079 305 I HN 0.687 nan 8.210 nan 0.000 0.431 306 A N -0.954 121.996 122.820 0.218 0.000 2.168 306 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 306 A C 1.755 179.416 177.584 0.128 0.000 1.152 306 A CA 0.911 53.043 52.037 0.158 0.000 0.716 306 A CB -0.801 18.278 19.000 0.132 0.000 0.794 306 A HN 0.610 nan 8.150 nan 0.000 0.465 307 C N -0.649 118.724 119.300 0.121 0.000 2.742 307 C HA 0.276 4.736 4.460 -0.000 0.000 0.283 307 C C 0.518 175.601 174.990 0.155 0.000 1.451 307 C CA -0.457 58.626 59.018 0.109 0.000 1.785 307 C CB -1.829 25.966 27.740 0.092 0.000 2.664 307 C HN 0.649 nan 8.230 nan 0.000 0.544 308 H N 1.651 120.740 119.070 0.032 0.000 2.683 308 H HA 0.233 4.789 4.556 -0.000 0.000 0.270 308 H C -0.188 175.195 175.328 0.092 0.000 1.201 308 H CA -0.346 55.738 56.048 0.059 0.000 1.277 308 H CB 0.132 29.898 29.762 0.007 0.000 1.400 308 H HN 0.346 nan 8.280 nan 0.000 0.504 309 K N 4.015 124.566 120.400 0.251 0.000 2.383 309 K HA 0.025 4.345 4.320 -0.000 0.000 0.286 309 K C 0.685 177.323 176.600 0.063 0.000 1.051 309 K CA -0.382 55.998 56.287 0.154 0.000 0.974 309 K CB 0.977 33.632 32.500 0.258 0.000 0.968 309 K HN 0.477 nan 8.250 nan 0.000 0.475 310 K N 1.800 122.148 120.400 -0.087 0.000 2.417 310 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 310 K C 0.219 176.791 176.600 -0.047 0.000 1.023 310 K CA 0.274 56.462 56.287 -0.165 0.000 1.122 310 K CB 0.247 32.625 32.500 -0.203 0.000 0.850 310 K HN 0.591 nan 8.250 nan 0.000 0.521 311 T N 1.218 115.799 114.554 0.045 0.000 2.788 311 T HA 0.101 4.451 4.350 -0.000 0.000 0.280 311 T C 0.444 175.202 174.700 0.096 0.000 0.984 311 T CA -0.187 61.952 62.100 0.065 0.000 0.972 311 T CB 0.837 69.766 68.868 0.102 0.000 1.039 311 T HN 0.018 nan 8.240 nan 0.000 0.530 312 T N 2.005 116.599 114.554 0.067 0.000 2.916 312 T HA 0.100 4.450 4.350 -0.000 0.000 0.303 312 T C -0.180 174.595 174.700 0.126 0.000 1.025 312 T CA -0.128 61.998 62.100 0.044 0.000 1.142 312 T CB -0.130 68.751 68.868 0.020 0.000 0.947 312 T HN 0.421 nan 8.240 nan 0.000 0.544 313 H N 1.783 120.672 119.070 -0.301 0.000 2.761 313 H HA 0.397 4.953 4.556 -0.000 0.000 0.284 313 H C 0.983 176.247 175.328 -0.107 0.000 1.105 313 H CA -0.638 55.116 56.048 -0.490 0.000 1.352 313 H CB 0.180 29.418 29.762 -0.875 0.000 1.423 313 H HN 0.724 nan 8.280 nan 0.000 0.464 314 K N 4.875 125.376 120.400 0.168 0.000 3.077 314 K HA 0.108 4.428 4.320 -0.000 0.000 0.269 314 K C 0.139 176.803 176.600 0.107 0.000 0.973 314 K CA 0.073 56.429 56.287 0.115 0.000 1.162 314 K CB -0.810 31.757 32.500 0.112 0.000 1.079 314 K HN 0.270 nan 8.250 nan 0.000 0.456 315 L N -0.050 121.234 121.223 0.103 0.000 2.358 315 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 315 L C 0.395 177.294 176.870 0.048 0.000 1.032 315 L CA -0.907 53.987 54.840 0.089 0.000 0.805 315 L CB 1.328 43.456 42.059 0.115 0.000 1.253 315 L HN 0.449 nan 8.230 nan 0.000 0.452 316 E N -0.894 119.335 120.200 0.048 0.000 2.433 316 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 316 E C -1.293 175.337 176.600 0.050 0.000 0.950 316 E CA -0.689 55.735 56.400 0.040 0.000 0.796 316 E CB 2.449 32.175 29.700 0.043 0.000 1.330 316 E HN 0.505 nan 8.360 nan 0.000 0.455 317 C N 0.971 120.306 119.300 0.058 0.000 2.656 317 C HA 0.083 4.543 4.460 -0.000 0.000 0.391 317 C C 0.353 175.396 174.990 0.089 0.000 1.300 317 C CA -0.248 58.828 59.018 0.096 0.000 2.302 317 C CB -0.073 27.733 27.740 0.110 0.000 2.655 317 C HN 0.589 nan 8.230 nan 0.000 0.656 318 D N 1.527 121.987 120.400 0.100 0.000 2.374 318 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 318 D C 1.495 177.726 176.300 -0.116 0.000 1.229 318 D CA -0.054 53.916 54.000 -0.050 0.000 0.895 318 D CB 0.260 40.967 40.800 -0.154 0.000 1.046 318 D HN 0.492 nan 8.370 nan 0.000 0.498 319 R N 2.958 123.437 120.500 -0.036 0.000 2.178 319 R HA -0.238 4.102 4.340 -0.000 0.000 0.257 319 R C 1.266 177.548 176.300 -0.030 0.000 1.163 319 R CA 2.203 58.301 56.100 -0.004 0.000 0.981 319 R CB -0.665 29.651 30.300 0.026 0.000 0.878 319 R HN 0.462 nan 8.270 nan 0.000 0.454 320 S N -0.770 114.879 115.700 -0.085 0.000 2.527 320 S HA 0.074 4.544 4.470 -0.000 0.000 0.222 320 S C 1.513 176.004 174.600 -0.180 0.000 0.985 320 S CA 0.094 58.241 58.200 -0.089 0.000 0.921 320 S CB 0.081 63.233 63.200 -0.080 0.000 0.772 320 S HN 0.444 nan 8.310 nan 0.000 0.529 321 R N -0.059 120.213 120.500 -0.381 0.000 2.397 321 R HA 0.468 4.808 4.340 -0.000 0.000 0.241 321 R C 1.339 177.304 176.300 -0.558 0.000 0.914 321 R CA 0.027 55.764 56.100 -0.605 0.000 1.071 321 R CB -0.103 29.489 30.300 -1.181 0.000 1.116 321 R HN 0.408 nan 8.270 nan 0.000 0.524 322 I N -0.063 120.293 120.570 -0.356 0.000 2.286 322 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 322 I C 0.275 176.235 176.117 -0.262 0.000 1.104 322 I CA 1.281 62.424 61.300 -0.261 0.000 1.397 322 I CB 0.097 37.902 38.000 -0.325 0.000 1.072 322 I HN 0.017 nan 8.210 nan 0.000 0.417 323 Y N 0.044 120.387 120.300 0.073 0.000 2.487 323 Y HA 0.458 5.007 4.550 -0.000 0.000 0.337 323 Y C 0.362 176.279 175.900 0.028 0.000 1.076 323 Y CA -1.090 57.059 58.100 0.081 0.000 1.115 323 Y CB 0.693 39.196 38.460 0.072 0.000 1.235 323 Y HN -0.188 nan 8.280 nan 0.000 0.468 324 R N 2.289 122.915 120.500 0.212 0.000 2.442 324 R HA 0.219 4.559 4.340 -0.000 0.000 0.291 324 R C -2.472 173.878 176.300 0.083 0.000 1.069 324 R CA -1.648 54.511 56.100 0.100 0.000 1.022 324 R CB 0.005 30.355 30.300 0.083 0.000 0.976 324 R HN 0.357 nan 8.270 nan 0.000 0.443 325 P HA -0.020 nan 4.420 nan 0.000 0.263 325 P C -0.582 176.732 177.300 0.023 0.000 1.195 325 P CA 0.382 63.498 63.100 0.026 0.000 0.762 325 P CB 0.611 32.315 31.700 0.006 0.000 0.799 326 Q N 2.332 122.143 119.800 0.018 0.000 2.307 326 Q HA 0.250 4.590 4.340 -0.000 0.000 0.259 326 Q C 0.280 176.285 176.000 0.008 0.000 0.998 326 Q CA -0.251 55.559 55.803 0.012 0.000 0.923 326 Q CB -0.450 28.291 28.738 0.005 0.000 1.196 326 Q HN 0.464 nan 8.270 nan 0.000 0.416 327 T N 2.758 117.317 114.554 0.008 0.000 2.775 327 T HA 0.349 4.699 4.350 -0.000 0.000 0.281 327 T C 1.108 175.810 174.700 0.004 0.000 0.908 327 T CA 0.568 62.671 62.100 0.005 0.000 1.123 327 T CB 0.028 68.899 68.868 0.006 0.000 0.879 327 T HN 0.804 nan 8.240 nan 0.000 0.547 328 G N 2.274 111.075 108.800 0.002 0.000 3.401 328 G HA2 0.522 4.482 3.960 -0.000 0.000 0.251 328 G HA3 0.522 4.482 3.960 -0.000 0.000 0.251 328 G C 0.356 175.256 174.900 0.001 0.000 0.960 328 G CA 0.144 45.245 45.100 0.001 0.000 1.900 328 G HN 1.021 nan 8.290 nan 0.000 0.645 329 S N 0.000 115.701 115.700 0.002 0.000 2.498 329 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 329 S CA 0.000 nan 58.200 nan 0.000 1.107 329 S CB 0.000 nan 63.200 nan 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517