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 2eyu_1_B DATA FIRST_RESID 117 DATA SEQUENCE PEFKKLGLPD KVLELCHRKX GLILVTGPTG SGKSTTIASX IDYINQTKSY DATA SEQUENCE HIITIEDPIE YVFKHKKSIV NQREVGEDTK SFADALRAAL REDPDVIFVG DATA SEQUENCE EXRDLETVET ALRAAETGHL VFGTLHTNTA IDTIHRIVDI FPLNQQEQVR DATA SEQUENCE IVLSFILQGI ISQRLLPKIG GGRVLAYGLL IPNTAIRNLI RENKLQQVYS DATA SEQUENCE LXQSGQAETG XQTXNQTLYK LYKQGLITLE DAXEASPDPK ELERXIR 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 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P C 0.000 177.304 177.300 0.007 0.000 1.155 117 P CA 0.000 63.110 63.100 0.016 0.000 0.800 117 P CB 0.000 31.703 31.700 0.005 0.000 0.726 118 E N 0.742 120.957 120.200 0.025 0.000 2.331 118 E HA 0.190 4.539 4.350 -0.001 0.000 0.272 118 E C 0.507 177.139 176.600 0.054 0.000 1.036 118 E CA -0.521 55.915 56.400 0.060 0.000 0.864 118 E CB 1.211 30.950 29.700 0.065 0.000 1.035 118 E HN 0.422 nan 8.360 nan 0.000 0.408 119 F N 4.424 124.349 119.950 -0.042 0.000 2.063 119 F HA -0.344 4.182 4.527 -0.001 0.000 0.298 119 F C 2.162 177.919 175.800 -0.070 0.000 1.109 119 F CA 2.034 59.989 58.000 -0.075 0.000 1.212 119 F CB 0.057 38.988 39.000 -0.116 0.000 0.973 119 F HN 0.466 nan 8.300 nan 0.000 0.480 120 K N 0.065 120.498 120.400 0.055 0.000 2.127 120 K HA -0.273 4.046 4.320 -0.001 0.000 0.208 120 K C 1.713 178.235 176.600 -0.130 0.000 1.047 120 K CA 2.160 58.434 56.287 -0.021 0.000 0.927 120 K CB -0.721 31.804 32.500 0.041 0.000 0.716 120 K HN 0.275 nan 8.250 nan 0.000 0.450 121 K N 0.399 120.731 120.400 -0.113 0.000 2.504 121 K HA 0.031 4.350 4.320 -0.001 0.000 0.195 121 K C 1.708 178.215 176.600 -0.155 0.000 1.036 121 K CA 0.265 56.491 56.287 -0.101 0.000 0.984 121 K CB 0.041 32.508 32.500 -0.055 0.000 0.788 121 K HN -0.009 nan 8.250 nan 0.000 0.488 122 L N -0.734 120.318 121.223 -0.285 0.000 2.109 122 L HA 0.072 4.412 4.340 -0.001 0.000 0.207 122 L C 1.598 178.312 176.870 -0.261 0.000 1.086 122 L CA 1.963 56.611 54.840 -0.320 0.000 0.760 122 L CB -0.753 40.962 42.059 -0.575 0.000 0.910 122 L HN 0.464 nan 8.230 nan 0.000 0.437 123 G N -1.582 107.054 108.800 -0.273 0.000 2.179 123 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.220 123 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.220 123 G C 0.303 175.041 174.900 -0.270 0.000 0.990 123 G CA 0.059 45.058 45.100 -0.167 0.000 0.646 123 G HN 0.228 nan 8.290 nan 0.000 0.517 124 L N 2.204 123.133 121.223 -0.489 0.000 2.379 124 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 124 L C -1.333 175.378 176.870 -0.264 0.000 1.084 124 L CA -2.241 52.253 54.840 -0.577 0.000 0.802 124 L CB 1.094 42.834 42.059 -0.533 0.000 1.175 124 L HN -0.033 nan 8.230 nan 0.000 0.448 125 P HA 0.007 nan 4.420 nan 0.000 0.272 125 P C -0.235 177.175 177.300 0.183 0.000 1.223 125 P CA -0.278 62.849 63.100 0.045 0.000 0.784 125 P CB 0.861 32.603 31.700 0.070 0.000 0.923 126 D N 1.086 121.585 120.400 0.165 0.000 2.265 126 D HA -0.180 4.459 4.640 -0.001 0.000 0.208 126 D C 1.674 177.966 176.300 -0.013 0.000 0.977 126 D CA 1.142 55.219 54.000 0.130 0.000 0.871 126 D CB -0.137 40.692 40.800 0.048 0.000 0.925 126 D HN 0.303 nan 8.370 nan 0.000 0.485 127 K N -0.033 120.375 120.400 0.014 0.000 2.113 127 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 127 K C 1.902 178.480 176.600 -0.037 0.000 1.047 127 K CA 1.148 57.429 56.287 -0.011 0.000 0.928 127 K CB -0.414 32.098 32.500 0.021 0.000 0.716 127 K HN 0.001 nan 8.250 nan 0.000 0.446 128 V N 1.253 121.164 119.914 -0.006 0.000 2.380 128 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 128 V C 2.257 178.236 176.094 -0.192 0.000 1.063 128 V CA 1.904 64.190 62.300 -0.024 0.000 1.055 128 V CB -0.502 31.416 31.823 0.158 0.000 0.657 128 V HN 0.366 nan 8.190 nan 0.000 0.455 129 L N -0.306 120.634 121.223 -0.472 0.000 2.265 129 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 129 L C 2.524 179.280 176.870 -0.189 0.000 1.117 129 L CA 1.320 55.809 54.840 -0.585 0.000 0.782 129 L CB -0.577 40.904 42.059 -0.962 0.000 0.914 129 L HN 0.482 nan 8.230 nan 0.000 0.441 130 E N 0.119 120.270 120.200 -0.083 0.000 2.204 130 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 130 E C 2.244 178.898 176.600 0.090 0.000 0.990 130 E CA 0.842 57.274 56.400 0.054 0.000 0.821 130 E CB -0.074 29.630 29.700 0.007 0.000 0.750 130 E HN 0.533 nan 8.360 nan 0.000 0.477 131 L N 0.168 121.404 121.223 0.022 0.000 2.187 131 L HA -0.208 4.132 4.340 -0.001 0.000 0.213 131 L C 2.247 179.138 176.870 0.035 0.000 1.100 131 L CA 0.557 55.401 54.840 0.006 0.000 0.765 131 L CB -0.411 41.627 42.059 -0.036 0.000 0.904 131 L HN 0.310 nan 8.230 nan 0.000 0.437 132 C N -1.359 117.987 119.300 0.077 0.000 2.472 132 C HA -0.073 4.387 4.460 -0.001 0.000 0.278 132 C C 2.303 177.298 174.990 0.009 0.000 1.447 132 C CA 0.089 59.175 59.018 0.113 0.000 1.773 132 C CB -1.274 26.574 27.740 0.181 0.000 1.793 132 C HN 0.476 nan 8.230 nan 0.000 0.544 133 H N 0.161 119.304 119.070 0.122 0.000 2.551 133 H HA 0.162 4.718 4.556 -0.001 0.000 0.271 133 H C 0.645 176.023 175.328 0.083 0.000 0.984 133 H CA 0.290 56.402 56.048 0.107 0.000 1.164 133 H CB 0.195 30.004 29.762 0.078 0.000 1.437 133 H HN 0.402 nan 8.280 nan 0.000 0.550 134 R N 1.687 122.270 120.500 0.139 0.000 2.582 134 R HA 0.180 4.519 4.340 -0.001 0.000 0.271 134 R C 0.465 176.801 176.300 0.059 0.000 1.078 134 R CA -0.178 55.967 56.100 0.075 0.000 1.127 134 R CB 1.065 31.377 30.300 0.020 0.000 1.038 134 R HN 0.090 nan 8.270 nan 0.000 0.500 138 L N 0.437 121.628 121.223 -0.054 0.000 2.341 138 L HA 0.742 5.082 4.340 -0.001 0.000 0.278 138 L C -0.476 176.323 176.870 -0.118 0.000 1.005 138 L CA -0.564 54.236 54.840 -0.067 0.000 0.818 138 L CB 1.646 43.698 42.059 -0.011 0.000 1.259 138 L HN 0.446 nan 8.230 nan 0.000 0.418 139 I N 5.629 126.079 120.570 -0.200 0.000 2.410 139 I HA 0.399 4.569 4.170 -0.001 0.000 0.286 139 I C -1.006 175.090 176.117 -0.035 0.000 1.009 139 I CA -0.501 60.673 61.300 -0.209 0.000 1.111 139 I CB 1.484 39.151 38.000 -0.555 0.000 1.262 139 I HN 0.343 nan 8.210 nan 0.000 0.443 140 L N 6.984 128.225 121.223 0.030 0.000 2.333 140 L HA 0.618 4.957 4.340 -0.001 0.000 0.280 140 L C -0.721 176.213 176.870 0.108 0.000 1.004 140 L CA -0.892 54.001 54.840 0.088 0.000 0.820 140 L CB 2.242 44.344 42.059 0.072 0.000 1.247 140 L HN 0.255 nan 8.230 nan 0.000 0.416 141 V N 1.735 121.734 119.914 0.140 0.000 2.448 141 V HA 0.661 4.780 4.120 -0.001 0.000 0.295 141 V C 0.121 176.288 176.094 0.123 0.000 1.025 141 V CA -0.376 62.002 62.300 0.129 0.000 0.859 141 V CB 1.986 33.890 31.823 0.135 0.000 0.988 141 V HN 0.905 nan 8.190 nan 0.000 0.431 142 T N 0.906 115.522 114.554 0.104 0.000 2.901 142 T HA 0.982 5.332 4.350 -0.001 0.000 0.293 142 T C -0.179 174.562 174.700 0.068 0.000 1.084 142 T CA -0.214 61.944 62.100 0.098 0.000 1.008 142 T CB 2.177 71.102 68.868 0.095 0.000 1.170 142 T HN 1.751 nan 8.240 nan 0.000 0.509 143 G N 0.960 109.783 108.800 0.038 0.000 2.359 143 G HA2 0.403 4.362 3.960 -0.001 0.000 0.314 143 G HA3 0.403 4.362 3.960 -0.001 0.000 0.314 143 G C -3.480 171.318 174.900 -0.171 0.000 1.364 143 G CA -0.624 44.462 45.100 -0.024 0.000 0.978 143 G HN 0.762 nan 8.290 nan 0.000 0.615 144 P HA 0.363 nan 4.420 nan 0.000 0.276 144 P C 0.364 177.471 177.300 -0.322 0.000 1.261 144 P CA 0.052 62.920 63.100 -0.388 0.000 0.800 144 P CB 0.415 32.008 31.700 -0.179 0.000 1.066 145 T N 0.111 114.473 114.554 -0.321 0.000 2.946 145 T HA 0.295 4.645 4.350 -0.001 0.000 0.312 145 T C 1.294 175.975 174.700 -0.032 0.000 1.066 145 T CA 1.704 63.760 62.100 -0.073 0.000 1.138 145 T CB -0.741 68.147 68.868 0.033 0.000 1.014 145 T HN 0.856 nan 8.240 nan 0.000 0.544 146 G N 1.663 110.469 108.800 0.010 0.000 2.132 146 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.234 146 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.234 146 G C 0.534 175.443 174.900 0.016 0.000 0.989 146 G CA 0.253 45.364 45.100 0.017 0.000 0.676 146 G HN 1.174 nan 8.290 nan 0.000 0.522 147 S N -0.891 114.818 115.700 0.015 0.000 2.651 147 S HA 0.510 4.980 4.470 -0.001 0.000 0.246 147 S C 1.619 176.241 174.600 0.038 0.000 1.039 147 S CA 0.771 58.984 58.200 0.021 0.000 1.013 147 S CB 0.690 63.894 63.200 0.008 0.000 0.861 147 S HN 2.214 nan 8.310 nan 0.000 0.485 148 G N 1.971 110.802 108.800 0.052 0.000 2.176 148 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.252 148 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.252 148 G C 0.714 175.652 174.900 0.063 0.000 1.024 148 G CA 0.577 45.713 45.100 0.061 0.000 0.755 148 G HN 0.550 nan 8.290 nan 0.000 0.507 149 K N 0.081 120.531 120.400 0.083 0.000 2.026 149 K HA -0.023 4.296 4.320 -0.001 0.000 0.208 149 K C 2.674 179.336 176.600 0.104 0.000 1.048 149 K CA 1.506 57.850 56.287 0.096 0.000 0.929 149 K CB -0.261 32.314 32.500 0.125 0.000 0.713 149 K HN 0.310 nan 8.250 nan 0.000 0.439 150 S N 0.508 116.302 115.700 0.157 0.000 2.383 150 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 150 S C 1.963 176.582 174.600 0.031 0.000 1.030 150 S CA 1.658 59.975 58.200 0.195 0.000 1.002 150 S CB -0.299 63.090 63.200 0.314 0.000 0.829 150 S HN 0.358 nan 8.310 nan 0.000 0.467 151 T N 1.394 115.956 114.554 0.014 0.000 2.777 151 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 151 T C 2.043 176.596 174.700 -0.245 0.000 1.040 151 T CA 1.610 63.570 62.100 -0.233 0.000 1.141 151 T CB -0.567 68.284 68.868 -0.028 0.000 0.868 151 T HN 0.398 nan 8.240 nan 0.000 0.444 152 T N 2.037 116.524 114.554 -0.111 0.000 2.737 152 T HA 0.079 4.429 4.350 -0.001 0.000 0.265 152 T C 1.978 176.634 174.700 -0.072 0.000 1.038 152 T CA 0.820 62.878 62.100 -0.071 0.000 1.144 152 T CB -0.345 68.514 68.868 -0.014 0.000 0.866 152 T HN 0.295 nan 8.240 nan 0.000 0.434 153 I N 1.191 121.687 120.570 -0.123 0.000 2.286 153 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 153 I C 2.851 178.747 176.117 -0.368 0.000 1.115 153 I CA 0.950 62.083 61.300 -0.279 0.000 1.392 153 I CB -0.430 37.286 38.000 -0.473 0.000 1.065 153 I HN 0.197 nan 8.210 nan 0.000 0.418 154 A N 0.177 122.805 122.820 -0.319 0.000 1.933 154 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 154 A C 1.720 179.241 177.584 -0.104 0.000 1.175 154 A CA 1.076 52.983 52.037 -0.217 0.000 0.628 154 A CB -0.491 18.166 19.000 -0.571 0.000 0.814 154 A HN 0.406 nan 8.150 nan 0.000 0.444 158 D N 0.461 120.887 120.400 0.043 0.000 2.103 158 D HA -0.200 4.439 4.640 -0.001 0.000 0.199 158 D C 1.833 178.163 176.300 0.049 0.000 0.978 158 D CA 2.083 56.149 54.000 0.110 0.000 0.829 158 D CB -0.195 40.731 40.800 0.210 0.000 0.981 158 D HN 0.536 nan 8.370 nan 0.000 0.464 159 Y N 1.180 121.455 120.300 -0.042 0.000 2.062 159 Y HA -0.317 4.233 4.550 -0.001 0.000 0.276 159 Y C 2.116 177.942 175.900 -0.122 0.000 1.189 159 Y CA 2.007 60.062 58.100 -0.074 0.000 1.130 159 Y CB -0.331 38.065 38.460 -0.107 0.000 0.959 159 Y HN 0.021 nan 8.280 nan 0.000 0.499 160 I N 0.668 121.104 120.570 -0.224 0.000 2.163 160 I HA -0.403 3.766 4.170 -0.001 0.000 0.243 160 I C 2.522 178.424 176.117 -0.359 0.000 1.085 160 I CA 2.007 63.088 61.300 -0.365 0.000 1.347 160 I CB -0.821 37.091 38.000 -0.146 0.000 1.044 160 I HN 0.490 nan 8.210 nan 0.000 0.408 161 N N 0.883 119.443 118.700 -0.234 0.000 2.137 161 N HA -0.252 4.488 4.740 -0.001 0.000 0.190 161 N C 1.732 177.144 175.510 -0.164 0.000 1.017 161 N CA 1.278 54.219 53.050 -0.181 0.000 0.859 161 N CB 0.079 38.494 38.487 -0.120 0.000 1.002 161 N HN 0.520 nan 8.380 nan 0.000 0.428 162 Q N -1.263 118.431 119.800 -0.176 0.000 2.392 162 Q HA 0.013 4.353 4.340 -0.001 0.000 0.203 162 Q C 1.258 177.133 176.000 -0.208 0.000 0.917 162 Q CA 0.728 56.448 55.803 -0.138 0.000 0.939 162 Q CB 0.680 29.376 28.738 -0.069 0.000 1.063 162 Q HN 0.254 nan 8.270 nan 0.000 0.516 163 T N -1.090 113.255 114.554 -0.347 0.000 2.954 163 T HA 0.204 4.554 4.350 -0.001 0.000 0.252 163 T C -0.001 174.483 174.700 -0.360 0.000 0.983 163 T CA -0.021 61.860 62.100 -0.366 0.000 0.941 163 T CB 0.499 69.028 68.868 -0.564 0.000 1.141 163 T HN -0.107 nan 8.240 nan 0.000 0.500 164 K N 1.168 121.297 120.400 -0.450 0.000 2.375 164 K HA 0.530 4.849 4.320 -0.001 0.000 0.249 164 K C -0.985 175.334 176.600 -0.469 0.000 0.942 164 K CA -0.510 55.432 56.287 -0.575 0.000 0.806 164 K CB 2.018 33.883 32.500 -1.059 0.000 1.227 164 K HN -0.036 nan 8.250 nan 0.000 0.430 165 S N 3.126 118.624 115.700 -0.336 0.000 3.729 165 S HA 0.254 4.724 4.470 -0.001 0.000 0.235 165 S C -1.024 173.629 174.600 0.089 0.000 1.367 165 S CA -0.443 57.687 58.200 -0.117 0.000 0.907 165 S CB -0.248 62.925 63.200 -0.046 0.000 1.471 165 S HN 0.343 nan 8.310 nan 0.000 0.476 166 Y N 1.510 121.784 120.300 -0.043 0.000 2.621 166 Y HA 0.481 5.030 4.550 -0.001 0.000 0.334 166 Y C 0.290 176.213 175.900 0.038 0.000 1.074 166 Y CA -1.771 56.325 58.100 -0.008 0.000 1.149 166 Y CB 0.694 39.140 38.460 -0.022 0.000 1.302 166 Y HN 0.522 nan 8.280 nan 0.000 0.501 167 H N 2.275 121.410 119.070 0.110 0.000 2.504 167 H HA 0.482 5.038 4.556 -0.001 0.000 0.322 167 H C -1.335 174.006 175.328 0.023 0.000 1.055 167 H CA -1.072 54.991 56.048 0.025 0.000 1.231 167 H CB 0.314 30.079 29.762 0.005 0.000 1.417 167 H HN 0.293 nan 8.280 nan 0.000 0.472 168 I N 7.394 128.057 120.570 0.156 0.000 2.354 168 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 168 I C 0.159 176.186 176.117 -0.150 0.000 0.989 168 I CA -0.715 60.552 61.300 -0.055 0.000 1.188 168 I CB 0.781 38.731 38.000 -0.083 0.000 1.342 168 I HN 0.558 nan 8.210 nan 0.000 0.457 169 I N 5.191 125.648 120.570 -0.189 0.000 2.436 169 I HA 0.351 4.520 4.170 -0.001 0.000 0.289 169 I C -0.129 176.013 176.117 0.042 0.000 1.010 169 I CA -0.321 60.925 61.300 -0.091 0.000 1.098 169 I CB 2.257 40.162 38.000 -0.159 0.000 1.266 169 I HN 0.479 nan 8.210 nan 0.000 0.434 170 T N 6.987 121.605 114.554 0.107 0.000 2.823 170 T HA 0.642 4.991 4.350 -0.001 0.000 0.279 170 T C -0.243 174.517 174.700 0.100 0.000 0.998 170 T CA -0.353 61.865 62.100 0.197 0.000 0.994 170 T CB 1.619 70.688 68.868 0.333 0.000 0.960 170 T HN 0.291 nan 8.240 nan 0.000 0.448 171 I N 2.991 123.556 120.570 -0.008 0.000 2.439 171 I HA 0.458 4.627 4.170 -0.001 0.000 0.283 171 I C -0.247 175.863 176.117 -0.012 0.000 1.023 171 I CA -0.552 60.742 61.300 -0.009 0.000 1.100 171 I CB 1.295 39.321 38.000 0.044 0.000 1.238 171 I HN 0.375 nan 8.210 nan 0.000 0.445 172 E N 3.772 123.990 120.200 0.031 0.000 2.408 172 E HA 0.217 4.567 4.350 -0.001 0.000 0.275 172 E C -0.407 176.226 176.600 0.053 0.000 0.935 172 E CA -0.478 55.984 56.400 0.104 0.000 0.775 172 E CB 2.777 32.530 29.700 0.089 0.000 1.277 172 E HN 0.462 nan 8.360 nan 0.000 0.455 173 D N 0.563 121.048 120.400 0.141 0.000 2.092 173 D HA 0.037 4.676 4.640 -0.001 0.000 0.203 173 D C -1.736 174.583 176.300 0.032 0.000 0.978 173 D CA 0.810 54.840 54.000 0.050 0.000 0.861 173 D CB -0.480 40.402 40.800 0.138 0.000 1.005 173 D HN 0.226 nan 8.370 nan 0.000 0.450 174 P HA 0.268 nan 4.420 nan 0.000 0.294 174 P C -0.088 177.247 177.300 0.058 0.000 1.294 174 P CA -0.362 62.760 63.100 0.037 0.000 0.827 174 P CB 1.071 32.788 31.700 0.029 0.000 0.992 175 I N 2.011 122.612 120.570 0.053 0.000 2.880 175 I HA -0.111 4.059 4.170 -0.001 0.000 0.296 175 I C 1.654 177.801 176.117 0.050 0.000 1.220 175 I CA 0.910 62.257 61.300 0.078 0.000 1.435 175 I CB 0.265 38.309 38.000 0.074 0.000 1.339 175 I HN 0.554 nan 8.210 nan 0.000 0.583 176 E N 4.070 124.315 120.200 0.076 0.000 2.419 176 E HA 0.110 4.460 4.350 -0.001 0.000 0.197 176 E C -0.513 175.973 176.600 -0.190 0.000 0.920 176 E CA -0.058 56.336 56.400 -0.009 0.000 1.085 176 E CB 0.495 30.266 29.700 0.118 0.000 1.084 176 E HN 0.512 nan 8.360 nan 0.000 0.490 177 Y N 0.440 120.689 120.300 -0.085 0.000 2.342 177 Y HA 0.372 4.921 4.550 -0.001 0.000 0.334 177 Y C -0.296 175.374 175.900 -0.382 0.000 1.067 177 Y CA -0.721 57.228 58.100 -0.253 0.000 1.128 177 Y CB 1.840 40.089 38.460 -0.351 0.000 1.200 177 Y HN -0.178 nan 8.280 nan 0.000 0.464 178 V N 5.261 125.045 119.914 -0.216 0.000 2.427 178 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 178 V C -0.710 175.254 176.094 -0.217 0.000 1.034 178 V CA -0.659 61.547 62.300 -0.158 0.000 0.893 178 V CB 0.501 32.298 31.823 -0.043 0.000 0.982 178 V HN 0.532 nan 8.190 nan 0.000 0.452 179 F N 4.730 124.745 119.950 0.109 0.000 2.613 179 F HA 0.772 5.298 4.527 -0.001 0.000 0.342 179 F C 0.487 176.350 175.800 0.104 0.000 1.066 179 F CA -0.948 57.109 58.000 0.095 0.000 1.002 179 F CB 1.244 40.292 39.000 0.079 0.000 1.319 179 F HN 0.400 nan 8.300 nan 0.000 0.495 180 K N -0.803 119.800 120.400 0.339 0.000 1.725 180 K HA 0.397 4.716 4.320 -0.001 0.000 0.292 180 K C -1.118 175.695 176.600 0.354 0.000 0.876 180 K CA -0.717 55.747 56.287 0.295 0.000 0.564 180 K CB 0.637 33.244 32.500 0.179 0.000 3.053 180 K HN 0.683 nan 8.250 nan 0.000 1.082 181 H N 0.534 119.640 119.070 0.060 0.000 2.541 181 H HA 0.301 4.857 4.556 -0.000 0.000 0.316 181 H C 0.005 175.348 175.328 0.024 0.000 1.043 181 H CA -0.424 55.642 56.048 0.031 0.000 1.232 181 H CB 2.422 32.192 29.762 0.014 0.000 1.406 181 H HN 0.437 nan 8.280 nan 0.000 0.469 182 K N 2.061 122.522 120.400 0.102 0.000 2.312 182 K HA 0.110 4.429 4.320 -0.001 0.000 0.206 182 K C 1.043 177.648 176.600 0.009 0.000 1.121 182 K CA 0.557 56.874 56.287 0.050 0.000 0.923 182 K CB 0.704 33.222 32.500 0.030 0.000 1.162 182 K HN 0.267 nan 8.250 nan 0.000 0.478 183 K N -1.264 119.115 120.400 -0.035 0.000 2.705 183 K HA 0.163 4.482 4.320 -0.001 0.000 0.197 183 K C -0.555 175.987 176.600 -0.096 0.000 1.624 183 K CA 0.080 56.327 56.287 -0.068 0.000 1.197 183 K CB 1.429 33.865 32.500 -0.108 0.000 1.603 183 K HN 0.120 nan 8.250 nan 0.000 0.597 184 S N -0.192 115.435 115.700 -0.123 0.000 2.751 184 S HA 0.562 5.031 4.470 -0.001 0.000 0.310 184 S C -0.721 173.741 174.600 -0.231 0.000 1.128 184 S CA -0.953 57.171 58.200 -0.126 0.000 0.931 184 S CB 1.682 64.837 63.200 -0.075 0.000 1.177 184 S HN 0.162 nan 8.310 nan 0.000 0.530 185 I N 1.272 121.710 120.570 -0.219 0.000 2.312 185 I HA 0.540 4.710 4.170 -0.001 0.000 0.290 185 I C -1.357 174.722 176.117 -0.064 0.000 1.008 185 I CA -0.646 60.425 61.300 -0.382 0.000 1.226 185 I CB 0.775 38.494 38.000 -0.468 0.000 1.371 185 I HN 0.445 nan 8.210 nan 0.000 0.468 186 V N 7.544 127.408 119.914 -0.084 0.000 2.334 186 V HA 0.295 4.415 4.120 -0.001 0.000 0.267 186 V C 0.364 176.540 176.094 0.136 0.000 1.040 186 V CA -0.571 61.741 62.300 0.020 0.000 0.866 186 V CB 0.355 32.118 31.823 -0.101 0.000 1.019 186 V HN 0.706 nan 8.190 nan 0.000 0.468 187 N N 4.810 123.654 118.700 0.240 0.000 2.439 187 N HA 0.196 4.935 4.740 -0.001 0.000 0.243 187 N C -0.386 175.226 175.510 0.170 0.000 1.088 187 N CA -0.204 52.982 53.050 0.228 0.000 0.940 187 N CB 0.925 39.604 38.487 0.321 0.000 1.180 187 N HN 0.683 nan 8.380 nan 0.000 0.505 188 Q N 2.809 122.713 119.800 0.174 0.000 2.331 188 Q HA 0.327 4.666 4.340 -0.001 0.000 0.257 188 Q C -0.493 175.581 176.000 0.123 0.000 0.957 188 Q CA -0.119 55.793 55.803 0.182 0.000 0.923 188 Q CB 1.585 30.465 28.738 0.236 0.000 1.212 188 Q HN 0.319 nan 8.270 nan 0.000 0.443 189 R N 1.649 122.206 120.500 0.094 0.000 2.686 189 R HA 0.401 4.740 4.340 -0.001 0.000 0.286 189 R C -0.798 175.510 176.300 0.013 0.000 0.969 189 R CA -0.650 55.477 56.100 0.045 0.000 0.898 189 R CB 2.223 32.538 30.300 0.025 0.000 1.183 189 R HN 0.485 nan 8.270 nan 0.000 0.456 190 E N 1.643 121.835 120.200 -0.014 0.000 2.171 190 E HA 0.217 4.567 4.350 -0.001 0.000 0.271 190 E C -0.506 176.030 176.600 -0.107 0.000 0.916 190 E CA -0.759 55.614 56.400 -0.046 0.000 0.774 190 E CB 2.251 31.938 29.700 -0.021 0.000 1.128 190 E HN 0.198 nan 8.360 nan 0.000 0.403 191 V N 3.295 123.093 119.914 -0.193 0.000 2.720 191 V HA -0.003 4.117 4.120 -0.001 0.000 0.307 191 V C 1.495 177.494 176.094 -0.159 0.000 1.071 191 V CA 1.806 63.944 62.300 -0.270 0.000 1.199 191 V CB 0.370 31.918 31.823 -0.458 0.000 0.900 191 V HN 1.128 nan 8.190 nan 0.000 0.494 192 G N 4.487 113.204 108.800 -0.138 0.000 5.266 192 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.262 192 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.262 192 G C 0.816 175.678 174.900 -0.063 0.000 1.359 192 G CA 0.621 45.669 45.100 -0.087 0.000 0.955 192 G HN 0.675 nan 8.290 nan 0.000 0.754 193 E N 1.658 121.825 120.200 -0.055 0.000 2.401 193 E HA 0.177 4.526 4.350 -0.001 0.000 0.199 193 E C 1.687 178.267 176.600 -0.033 0.000 1.023 193 E CA 1.811 58.190 56.400 -0.036 0.000 0.859 193 E CB -0.102 29.582 29.700 -0.026 0.000 0.780 193 E HN 0.757 nan 8.360 nan 0.000 0.523 194 D N -2.529 117.842 120.400 -0.048 0.000 3.050 194 D HA 0.067 4.706 4.640 -0.001 0.000 0.281 194 D C 0.983 177.251 176.300 -0.054 0.000 1.246 194 D CA 0.577 54.553 54.000 -0.041 0.000 1.073 194 D CB -0.135 40.645 40.800 -0.034 0.000 1.382 194 D HN 0.009 nan 8.370 nan 0.000 0.433 195 T N -1.051 113.453 114.554 -0.084 0.000 2.664 195 T HA 0.502 4.851 4.350 -0.001 0.000 0.232 195 T C -0.999 173.637 174.700 -0.107 0.000 0.958 195 T CA -0.384 61.661 62.100 -0.091 0.000 1.095 195 T CB 0.621 69.426 68.868 -0.105 0.000 1.938 195 T HN -0.137 nan 8.240 nan 0.000 0.536 196 K N 0.805 121.130 120.400 -0.125 0.000 3.520 196 K HA 0.363 4.683 4.320 -0.001 0.000 0.163 196 K C -1.759 174.768 176.600 -0.121 0.000 1.113 196 K CA -0.093 56.123 56.287 -0.119 0.000 0.736 196 K CB 0.270 32.725 32.500 -0.074 0.000 0.884 196 K HN 0.560 nan 8.250 nan 0.000 0.492 197 S N -0.925 114.659 115.700 -0.193 0.000 2.884 197 S HA 0.075 4.544 4.470 -0.001 0.000 0.274 197 S C -0.190 174.290 174.600 -0.200 0.000 0.782 197 S CA -0.740 57.375 58.200 -0.142 0.000 0.854 197 S CB -0.081 63.089 63.200 -0.051 0.000 1.076 197 S HN 0.228 nan 8.310 nan 0.000 0.525 198 F N 1.668 121.595 119.950 -0.039 0.000 2.163 198 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 198 F C 2.541 178.318 175.800 -0.038 0.000 1.094 198 F CA 1.616 59.588 58.000 -0.046 0.000 1.290 198 F CB -0.387 38.582 39.000 -0.052 0.000 1.017 198 F HN 0.783 nan 8.300 nan 0.000 0.483 199 A N 0.809 123.711 122.820 0.136 0.000 1.877 199 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 199 A C 1.885 179.486 177.584 0.029 0.000 1.186 199 A CA 2.058 54.137 52.037 0.069 0.000 0.620 199 A CB -1.115 17.912 19.000 0.046 0.000 0.822 199 A HN 0.472 nan 8.150 nan 0.000 0.443 200 D N 0.353 120.757 120.400 0.007 0.000 2.144 200 D HA -0.028 4.611 4.640 -0.001 0.000 0.199 200 D C 1.709 177.998 176.300 -0.019 0.000 0.984 200 D CA 1.734 55.727 54.000 -0.012 0.000 0.834 200 D CB -0.594 40.192 40.800 -0.024 0.000 0.955 200 D HN 0.377 nan 8.370 nan 0.000 0.465 201 A N -0.009 122.793 122.820 -0.030 0.000 1.929 201 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 201 A C 2.141 179.719 177.584 -0.009 0.000 1.176 201 A CA 1.128 53.143 52.037 -0.036 0.000 0.628 201 A CB -0.821 18.129 19.000 -0.082 0.000 0.816 201 A HN 0.284 nan 8.150 nan 0.000 0.444 202 L N 0.326 121.560 121.223 0.018 0.000 2.012 202 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 202 L C 2.509 179.367 176.870 -0.021 0.000 1.073 202 L CA 1.757 56.602 54.840 0.009 0.000 0.748 202 L CB -0.782 41.295 42.059 0.030 0.000 0.891 202 L HN 0.339 nan 8.230 nan 0.000 0.431 203 R N -0.153 120.339 120.500 -0.013 0.000 2.122 203 R HA -0.229 4.111 4.340 -0.001 0.000 0.236 203 R C 2.125 178.409 176.300 -0.027 0.000 1.129 203 R CA 1.697 57.785 56.100 -0.020 0.000 0.925 203 R CB -1.502 28.793 30.300 -0.009 0.000 0.850 203 R HN 0.492 nan 8.270 nan 0.000 0.431 204 A N 1.673 124.481 122.820 -0.020 0.000 1.881 204 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 204 A C 2.550 180.120 177.584 -0.024 0.000 1.215 204 A CA 2.721 54.748 52.037 -0.017 0.000 0.648 204 A CB -1.060 17.932 19.000 -0.013 0.000 0.832 204 A HN 0.489 nan 8.150 nan 0.000 0.455 205 A N -1.026 121.774 122.820 -0.034 0.000 1.903 205 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 205 A C 2.118 179.645 177.584 -0.095 0.000 1.191 205 A CA 2.001 54.005 52.037 -0.054 0.000 0.638 205 A CB -0.704 18.262 19.000 -0.057 0.000 0.823 205 A HN 0.475 nan 8.150 nan 0.000 0.451 206 L N -0.835 120.314 121.223 -0.123 0.000 2.012 206 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 206 L C 2.669 179.479 176.870 -0.100 0.000 1.073 206 L CA 2.149 56.865 54.840 -0.205 0.000 0.748 206 L CB -0.527 41.424 42.059 -0.180 0.000 0.891 206 L HN 0.325 nan 8.230 nan 0.000 0.431 207 R N -0.762 119.712 120.500 -0.043 0.000 2.152 207 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 207 R C 2.138 178.449 176.300 0.018 0.000 1.117 207 R CA 1.091 57.189 56.100 -0.003 0.000 0.981 207 R CB -0.197 30.103 30.300 -0.001 0.000 0.870 207 R HN 0.419 nan 8.270 nan 0.000 0.451 208 E N 0.241 120.450 120.200 0.016 0.000 2.268 208 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 208 E C -0.383 176.255 176.600 0.063 0.000 0.995 208 E CA 0.522 56.950 56.400 0.047 0.000 0.836 208 E CB 0.232 29.973 29.700 0.067 0.000 0.763 208 E HN 0.196 nan 8.360 nan 0.000 0.491 209 D N 0.978 121.411 120.400 0.054 0.000 2.760 209 D HA -0.121 4.518 4.640 -0.001 0.000 0.244 209 D C -2.305 174.067 176.300 0.120 0.000 1.123 209 D CA 0.477 54.563 54.000 0.144 0.000 0.719 209 D CB -0.639 40.243 40.800 0.137 0.000 1.045 209 D HN 0.297 nan 8.370 nan 0.000 0.426 210 P HA 0.189 nan 4.420 nan 0.000 0.279 210 P C 0.650 177.950 177.300 -0.001 0.000 1.282 210 P CA -0.265 62.807 63.100 -0.046 0.000 0.788 210 P CB 1.047 32.543 31.700 -0.339 0.000 1.139 211 D N -1.278 119.058 120.400 -0.107 0.000 2.213 211 D HA 0.055 4.694 4.640 -0.001 0.000 0.205 211 D C 0.306 176.511 176.300 -0.159 0.000 0.961 211 D CA 1.155 55.002 54.000 -0.254 0.000 0.853 211 D CB 0.247 40.604 40.800 -0.739 0.000 0.967 211 D HN 0.046 nan 8.370 nan 0.000 0.496 212 V N 1.211 121.081 119.914 -0.074 0.000 2.709 212 V HA 0.413 4.533 4.120 -0.001 0.000 0.308 212 V C -0.484 175.640 176.094 0.050 0.000 1.062 212 V CA -0.732 61.599 62.300 0.052 0.000 0.901 212 V CB 2.741 34.643 31.823 0.132 0.000 1.003 212 V HN -0.134 nan 8.190 nan 0.000 0.425 213 I N 4.637 125.292 120.570 0.143 0.000 2.498 213 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 213 I C -1.405 174.895 176.117 0.304 0.000 1.032 213 I CA -0.448 60.929 61.300 0.128 0.000 1.073 213 I CB 2.162 40.187 38.000 0.042 0.000 1.251 213 I HN 0.554 nan 8.210 nan 0.000 0.426 214 F N 8.160 128.160 119.950 0.083 0.000 2.375 214 F HA 0.528 5.054 4.527 -0.001 0.000 0.361 214 F C -0.873 175.003 175.800 0.127 0.000 1.117 214 F CA -1.273 56.797 58.000 0.117 0.000 1.037 214 F CB 1.238 40.260 39.000 0.037 0.000 1.192 214 F HN 0.112 nan 8.300 nan 0.000 0.452 215 V N 8.327 128.271 119.914 0.051 0.000 2.353 215 V HA 0.337 4.456 4.120 -0.001 0.000 0.264 215 V C 1.286 177.103 176.094 -0.461 0.000 1.049 215 V CA 0.617 62.831 62.300 -0.142 0.000 0.896 215 V CB 0.633 32.455 31.823 -0.002 0.000 1.025 215 V HN 0.987 nan 8.190 nan 0.000 0.475 216 G N 5.973 114.379 108.800 -0.655 0.000 2.597 216 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.222 216 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.222 216 G C 0.474 175.089 174.900 -0.476 0.000 1.135 216 G CA 1.569 46.288 45.100 -0.636 0.000 0.759 216 G HN 0.889 nan 8.290 nan 0.000 0.595 220 D N -0.366 119.998 120.400 -0.061 0.000 2.570 220 D HA 0.126 4.765 4.640 -0.001 0.000 0.244 220 D C 0.378 176.632 176.300 -0.076 0.000 1.178 220 D CA -0.825 53.139 54.000 -0.060 0.000 0.881 220 D CB 1.456 42.233 40.800 -0.038 0.000 1.453 220 D HN -0.087 nan 8.370 nan 0.000 0.447 221 L N 0.180 121.327 121.223 -0.126 0.000 2.012 221 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 221 L C 2.145 178.930 176.870 -0.141 0.000 1.073 221 L CA 2.083 56.790 54.840 -0.223 0.000 0.748 221 L CB -0.263 41.616 42.059 -0.299 0.000 0.891 221 L HN 0.583 nan 8.230 nan 0.000 0.431 222 E N -0.501 119.651 120.200 -0.079 0.000 2.204 222 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 222 E C 1.791 178.397 176.600 0.010 0.000 0.989 222 E CA 1.752 58.136 56.400 -0.028 0.000 0.824 222 E CB -0.057 29.634 29.700 -0.015 0.000 0.756 222 E HN 0.398 nan 8.360 nan 0.000 0.477 223 T N -0.566 113.996 114.554 0.013 0.000 2.896 223 T HA -0.024 4.326 4.350 -0.001 0.000 0.263 223 T C 1.848 176.574 174.700 0.042 0.000 1.050 223 T CA 1.001 63.122 62.100 0.035 0.000 1.140 223 T CB -0.185 68.703 68.868 0.032 0.000 0.877 223 T HN 0.005 nan 8.240 nan 0.000 0.457 224 V N 2.013 121.953 119.914 0.043 0.000 2.295 224 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 224 V C 2.503 178.698 176.094 0.168 0.000 1.049 224 V CA 1.690 64.051 62.300 0.102 0.000 1.024 224 V CB -0.628 31.273 31.823 0.130 0.000 0.648 224 V HN 0.562 nan 8.190 nan 0.000 0.447 225 E N -0.013 120.304 120.200 0.195 0.000 2.085 225 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 225 E C 2.240 178.912 176.600 0.120 0.000 0.994 225 E CA 1.936 58.471 56.400 0.226 0.000 0.801 225 E CB -0.388 29.424 29.700 0.186 0.000 0.743 225 E HN 0.605 nan 8.360 nan 0.000 0.453 226 T N 0.989 115.590 114.554 0.078 0.000 2.777 226 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 226 T C 2.070 176.796 174.700 0.042 0.000 1.040 226 T CA 1.116 63.244 62.100 0.048 0.000 1.141 226 T CB -0.227 68.660 68.868 0.033 0.000 0.868 226 T HN 0.264 nan 8.240 nan 0.000 0.444 227 A N 1.431 124.283 122.820 0.052 0.000 1.940 227 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 227 A C 2.315 179.930 177.584 0.051 0.000 1.176 227 A CA 1.158 53.224 52.037 0.049 0.000 0.631 227 A CB -0.853 18.181 19.000 0.056 0.000 0.814 227 A HN 0.455 nan 8.150 nan 0.000 0.446 228 L N -1.084 120.175 121.223 0.060 0.000 2.027 228 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 228 L C 2.894 179.787 176.870 0.038 0.000 1.074 228 L CA 1.534 56.400 54.840 0.044 0.000 0.745 228 L CB -0.597 41.483 42.059 0.035 0.000 0.898 228 L HN 0.419 nan 8.230 nan 0.000 0.433 229 R N 0.006 120.531 120.500 0.042 0.000 2.092 229 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 229 R C 2.358 178.699 176.300 0.068 0.000 1.119 229 R CA 1.235 57.361 56.100 0.042 0.000 0.970 229 R CB -0.459 29.864 30.300 0.037 0.000 0.864 229 R HN 0.324 nan 8.270 nan 0.000 0.440 230 A N 1.607 124.460 122.820 0.054 0.000 1.933 230 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 230 A C 2.410 180.115 177.584 0.202 0.000 1.175 230 A CA 1.683 53.766 52.037 0.077 0.000 0.628 230 A CB -0.491 18.477 19.000 -0.053 0.000 0.814 230 A HN 0.379 nan 8.150 nan 0.000 0.444 231 A N 0.598 123.479 122.820 0.102 0.000 1.898 231 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 231 A C 1.995 179.612 177.584 0.055 0.000 1.181 231 A CA 1.682 53.764 52.037 0.076 0.000 0.620 231 A CB -0.616 18.410 19.000 0.044 0.000 0.819 231 A HN 0.785 nan 8.150 nan 0.000 0.442 232 E N -0.844 119.383 120.200 0.046 0.000 2.153 232 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 232 E C 0.997 177.596 176.600 -0.001 0.000 0.988 232 E CA 1.661 58.067 56.400 0.010 0.000 0.811 232 E CB -0.455 29.244 29.700 -0.000 0.000 0.746 232 E HN 0.351 nan 8.360 nan 0.000 0.466 233 T N -0.438 114.142 114.554 0.042 0.000 3.145 233 T HA 0.348 4.698 4.350 -0.001 0.000 0.255 233 T C 0.660 175.266 174.700 -0.156 0.000 1.039 233 T CA 0.306 62.408 62.100 0.003 0.000 0.928 233 T CB 0.816 69.740 68.868 0.094 0.000 1.029 233 T HN 0.508 nan 8.240 nan 0.000 0.554 234 G N 2.055 110.757 108.800 -0.162 0.000 2.151 234 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.156 234 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.156 234 G C -0.332 174.312 174.900 -0.426 0.000 1.017 234 G CA -0.747 44.176 45.100 -0.295 0.000 0.686 234 G HN 0.600 nan 8.290 nan 0.000 0.503 235 H N -1.066 117.976 119.070 -0.047 0.000 2.622 235 H HA 0.589 5.145 4.556 -0.001 0.000 0.363 235 H C -0.636 174.662 175.328 -0.050 0.000 1.151 235 H CA -0.930 55.084 56.048 -0.058 0.000 1.184 235 H CB 2.352 32.089 29.762 -0.042 0.000 1.643 235 H HN 0.194 nan 8.280 nan 0.000 0.531 236 L N 2.954 124.212 121.223 0.059 0.000 2.261 236 L HA 0.257 4.597 4.340 -0.001 0.000 0.289 236 L C -0.960 175.948 176.870 0.063 0.000 1.059 236 L CA -0.362 54.484 54.840 0.011 0.000 0.816 236 L CB 0.425 42.481 42.059 -0.005 0.000 1.191 236 L HN 0.313 nan 8.230 nan 0.000 0.431 237 V N 6.164 126.082 119.914 0.008 0.000 2.459 237 V HA 0.487 4.607 4.120 -0.001 0.000 0.295 237 V C -0.380 175.744 176.094 0.050 0.000 1.029 237 V CA -0.376 61.981 62.300 0.095 0.000 0.874 237 V CB 1.334 33.203 31.823 0.076 0.000 0.985 237 V HN 0.513 nan 8.190 nan 0.000 0.438 238 F N 2.170 122.207 119.950 0.145 0.000 2.492 238 F HA 0.898 5.425 4.527 -0.000 0.000 0.327 238 F C 0.736 176.710 175.800 0.290 0.000 1.079 238 F CA -0.524 57.583 58.000 0.178 0.000 0.967 238 F CB 2.271 41.343 39.000 0.119 0.000 1.169 238 F HN 0.631 nan 8.300 nan 0.000 0.472 239 G N -0.059 108.988 108.800 0.412 0.000 2.677 239 G HA2 0.593 4.553 3.960 -0.001 0.000 0.291 239 G HA3 0.593 4.553 3.960 -0.001 0.000 0.291 239 G C -1.539 173.511 174.900 0.251 0.000 1.435 239 G CA -0.835 44.440 45.100 0.292 0.000 0.826 239 G HN 0.718 nan 8.290 nan 0.000 0.491 240 T N -1.777 112.875 114.554 0.164 0.000 2.907 240 T HA 0.831 5.180 4.350 -0.001 0.000 0.292 240 T C -0.859 173.888 174.700 0.078 0.000 1.043 240 T CA -0.648 61.541 62.100 0.148 0.000 1.003 240 T CB 1.861 70.840 68.868 0.185 0.000 1.084 240 T HN 0.490 nan 8.240 nan 0.000 0.483 241 L N 0.432 121.725 121.223 0.117 0.000 2.397 241 L HA 0.485 4.825 4.340 -0.001 0.000 0.251 241 L C 0.789 177.801 176.870 0.237 0.000 1.064 241 L CA -0.819 54.094 54.840 0.122 0.000 0.859 241 L CB 1.679 43.793 42.059 0.091 0.000 1.468 241 L HN 0.863 nan 8.230 nan 0.000 0.411 242 H N -1.178 117.908 119.070 0.027 0.000 2.529 242 H HA 0.133 4.689 4.556 -0.001 0.000 0.277 242 H C -0.276 175.075 175.328 0.038 0.000 1.004 242 H CA -0.016 56.051 56.048 0.032 0.000 1.167 242 H CB 0.405 30.181 29.762 0.024 0.000 1.445 242 H HN 0.656 nan 8.280 nan 0.000 0.554 243 T N -0.967 113.671 114.554 0.140 0.000 2.918 243 T HA -0.016 4.333 4.350 -0.001 0.000 0.302 243 T C 1.257 175.998 174.700 0.069 0.000 1.045 243 T CA -0.531 61.626 62.100 0.097 0.000 1.114 243 T CB 1.768 70.693 68.868 0.094 0.000 0.965 243 T HN 0.274 nan 8.240 nan 0.000 0.540 244 N N 0.273 119.006 118.700 0.054 0.000 2.333 244 N HA -0.006 4.733 4.740 -0.001 0.000 0.178 244 N C 0.636 176.177 175.510 0.052 0.000 1.018 244 N CA 0.726 53.800 53.050 0.039 0.000 0.882 244 N CB 0.397 38.899 38.487 0.025 0.000 0.984 244 N HN 0.718 nan 8.380 nan 0.000 0.434 245 T N -1.981 112.609 114.554 0.060 0.000 2.838 245 T HA 0.561 4.910 4.350 -0.001 0.000 0.292 245 T C 0.584 175.336 174.700 0.087 0.000 1.113 245 T CA -0.121 62.024 62.100 0.076 0.000 1.008 245 T CB 1.614 70.526 68.868 0.072 0.000 1.259 245 T HN 0.007 nan 8.240 nan 0.000 0.520 246 A N 1.331 124.211 122.820 0.101 0.000 1.933 246 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 246 A C 2.184 179.826 177.584 0.097 0.000 1.175 246 A CA 1.377 53.473 52.037 0.098 0.000 0.628 246 A CB -0.801 18.259 19.000 0.101 0.000 0.814 246 A HN 0.789 nan 8.150 nan 0.000 0.444 247 I N -0.794 119.837 120.570 0.103 0.000 2.286 247 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 247 I C 2.200 178.371 176.117 0.089 0.000 1.104 247 I CA 1.518 62.872 61.300 0.089 0.000 1.397 247 I CB -0.477 37.564 38.000 0.067 0.000 1.072 247 I HN 0.285 nan 8.210 nan 0.000 0.417 248 D N 0.987 121.427 120.400 0.067 0.000 2.133 248 D HA -0.198 4.442 4.640 -0.001 0.000 0.192 248 D C 2.056 178.438 176.300 0.137 0.000 1.001 248 D CA 1.865 55.919 54.000 0.089 0.000 0.844 248 D CB -0.006 40.831 40.800 0.061 0.000 0.944 248 D HN 0.164 nan 8.370 nan 0.000 0.447 249 T N 0.138 114.756 114.554 0.108 0.000 2.708 249 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 249 T C 2.082 176.841 174.700 0.099 0.000 1.037 249 T CA 1.796 63.956 62.100 0.100 0.000 1.146 249 T CB -0.391 68.529 68.868 0.087 0.000 0.865 249 T HN 0.420 nan 8.240 nan 0.000 0.435 250 I N -0.323 120.308 120.570 0.102 0.000 2.353 250 I HA -0.067 4.103 4.170 -0.001 0.000 0.248 250 I C 2.351 178.524 176.117 0.093 0.000 1.119 250 I CA 1.513 62.863 61.300 0.084 0.000 1.417 250 I CB -0.824 37.219 38.000 0.072 0.000 1.078 250 I HN 0.253 nan 8.210 nan 0.000 0.421 251 H N 2.405 121.498 119.070 0.039 0.000 2.321 251 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 251 H C 2.362 177.720 175.328 0.050 0.000 1.087 251 H CA 2.175 58.245 56.048 0.037 0.000 1.319 251 H CB -0.064 29.713 29.762 0.025 0.000 1.379 251 H HN 0.402 nan 8.280 nan 0.000 0.501 252 R N 0.723 121.239 120.500 0.026 0.000 2.081 252 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 252 R C 2.546 178.844 176.300 -0.003 0.000 1.131 252 R CA 1.479 57.568 56.100 -0.018 0.000 0.960 252 R CB -0.178 30.164 30.300 0.070 0.000 0.856 252 R HN 0.370 nan 8.270 nan 0.000 0.436 253 I N 0.687 121.285 120.570 0.046 0.000 2.286 253 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 253 I C 2.243 178.464 176.117 0.172 0.000 1.115 253 I CA 1.070 62.436 61.300 0.111 0.000 1.392 253 I CB -0.352 37.704 38.000 0.093 0.000 1.065 253 I HN 0.087 nan 8.210 nan 0.000 0.418 254 V N 0.814 120.756 119.914 0.048 0.000 2.379 254 V HA -0.228 3.891 4.120 -0.001 0.000 0.243 254 V C 2.059 178.190 176.094 0.063 0.000 1.035 254 V CA 2.005 64.321 62.300 0.027 0.000 1.035 254 V CB -0.587 31.210 31.823 -0.043 0.000 0.673 254 V HN 0.341 nan 8.190 nan 0.000 0.457 255 D N 0.222 120.560 120.400 -0.104 0.000 2.378 255 D HA -0.111 4.529 4.640 -0.001 0.000 0.222 255 D C 1.713 178.002 176.300 -0.018 0.000 0.980 255 D CA 0.877 54.799 54.000 -0.131 0.000 0.907 255 D CB -0.149 40.418 40.800 -0.389 0.000 0.899 255 D HN 0.676 nan 8.370 nan 0.000 0.527 256 I N -3.314 117.286 120.570 0.050 0.000 3.030 256 I HA 0.181 4.351 4.170 -0.001 0.000 0.270 256 I C 0.050 176.114 176.117 -0.088 0.000 1.211 256 I CA -0.093 61.187 61.300 -0.033 0.000 1.479 256 I CB -0.214 37.731 38.000 -0.091 0.000 1.105 256 I HN -0.281 nan 8.210 nan 0.000 0.447 257 F N 2.952 122.880 119.950 -0.037 0.000 2.382 257 F HA 0.455 4.981 4.527 -0.001 0.000 0.331 257 F C -1.866 173.922 175.800 -0.021 0.000 1.121 257 F CA -2.612 55.374 58.000 -0.023 0.000 1.183 257 F CB -0.338 38.650 39.000 -0.020 0.000 1.207 257 F HN -0.206 nan 8.300 nan 0.000 0.555 258 P HA -0.093 nan 4.420 nan 0.000 0.264 258 P C 0.848 178.209 177.300 0.101 0.000 1.183 258 P CA 0.033 63.188 63.100 0.092 0.000 0.763 258 P CB 0.523 32.267 31.700 0.074 0.000 0.807 259 L N 4.377 125.637 121.223 0.062 0.000 2.103 259 L HA -0.273 4.067 4.340 -0.001 0.000 0.215 259 L C 1.973 178.866 176.870 0.039 0.000 1.080 259 L CA 2.088 56.956 54.840 0.046 0.000 0.764 259 L CB -1.177 40.901 42.059 0.032 0.000 0.890 259 L HN 0.445 nan 8.230 nan 0.000 0.435 260 N N -1.084 117.641 118.700 0.041 0.000 2.309 260 N HA -0.231 4.509 4.740 -0.001 0.000 0.182 260 N C 1.497 177.024 175.510 0.028 0.000 1.018 260 N CA 1.492 54.560 53.050 0.031 0.000 0.876 260 N CB -0.462 38.044 38.487 0.030 0.000 0.972 260 N HN 0.635 nan 8.380 nan 0.000 0.434 261 Q N 0.013 119.844 119.800 0.050 0.000 2.408 261 Q HA 0.137 4.477 4.340 -0.001 0.000 0.205 261 Q C 1.561 177.532 176.000 -0.049 0.000 0.919 261 Q CA 0.051 55.868 55.803 0.024 0.000 0.932 261 Q CB 0.250 29.056 28.738 0.114 0.000 1.058 261 Q HN 0.518 nan 8.270 nan 0.000 0.517 262 Q N 0.479 120.271 119.800 -0.014 0.000 2.224 262 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 262 Q C 1.499 177.458 176.000 -0.069 0.000 0.970 262 Q CA 0.780 56.554 55.803 -0.049 0.000 0.865 262 Q CB 0.266 29.007 28.738 0.005 0.000 0.922 262 Q HN 0.345 nan 8.270 nan 0.000 0.445 263 E N 0.783 120.959 120.200 -0.040 0.000 2.107 263 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 263 E C 1.842 178.417 176.600 -0.042 0.000 0.982 263 E CA 0.824 57.207 56.400 -0.029 0.000 0.809 263 E CB -0.059 29.634 29.700 -0.011 0.000 0.756 263 E HN 0.440 nan 8.360 nan 0.000 0.459 264 Q N 1.074 120.835 119.800 -0.064 0.000 2.046 264 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 264 Q C 2.274 178.207 176.000 -0.111 0.000 0.975 264 Q CA 1.348 57.107 55.803 -0.073 0.000 0.836 264 Q CB 0.093 28.784 28.738 -0.078 0.000 0.896 264 Q HN 0.044 nan 8.270 nan 0.000 0.428 265 V N 1.120 120.909 119.914 -0.210 0.000 2.332 265 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 265 V C 2.559 178.564 176.094 -0.150 0.000 1.055 265 V CA 2.253 64.380 62.300 -0.288 0.000 1.038 265 V CB -0.689 30.773 31.823 -0.602 0.000 0.651 265 V HN 0.411 nan 8.190 nan 0.000 0.450 266 R N -0.188 120.250 120.500 -0.103 0.000 2.083 266 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 266 R C 2.227 178.524 176.300 -0.004 0.000 1.137 266 R CA 2.081 58.155 56.100 -0.044 0.000 0.951 266 R CB -0.335 29.949 30.300 -0.027 0.000 0.851 266 R HN 0.484 nan 8.270 nan 0.000 0.434 267 I N 0.038 120.617 120.570 0.015 0.000 2.315 267 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 267 I C 2.215 178.437 176.117 0.174 0.000 1.117 267 I CA 0.722 62.074 61.300 0.087 0.000 1.404 267 I CB -0.083 37.971 38.000 0.090 0.000 1.071 267 I HN 0.037 nan 8.210 nan 0.000 0.419 268 V N 0.629 120.597 119.914 0.089 0.000 2.490 268 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 268 V C 2.338 178.503 176.094 0.119 0.000 1.061 268 V CA 1.488 63.846 62.300 0.097 0.000 1.064 268 V CB -0.340 31.477 31.823 -0.010 0.000 0.670 268 V HN 0.343 nan 8.190 nan 0.000 0.461 269 L N 0.801 122.056 121.223 0.053 0.000 2.109 269 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 269 L C 2.736 179.631 176.870 0.042 0.000 1.086 269 L CA 2.191 57.054 54.840 0.037 0.000 0.760 269 L CB -0.597 41.464 42.059 0.003 0.000 0.910 269 L HN 0.499 nan 8.230 nan 0.000 0.437 270 S N -1.518 114.197 115.700 0.025 0.000 2.419 270 S HA -0.198 4.271 4.470 -0.001 0.000 0.235 270 S C 1.898 176.398 174.600 -0.168 0.000 1.019 270 S CA 1.275 59.429 58.200 -0.077 0.000 0.982 270 S CB -0.892 62.227 63.200 -0.135 0.000 0.789 270 S HN 0.416 nan 8.310 nan 0.000 0.490 271 F N 1.787 121.725 119.950 -0.020 0.000 2.262 271 F HA 0.339 4.865 4.527 -0.001 0.000 0.292 271 F C 2.127 177.915 175.800 -0.020 0.000 1.081 271 F CA 0.774 58.762 58.000 -0.019 0.000 1.355 271 F CB -0.075 38.912 39.000 -0.021 0.000 1.069 271 F HN 0.265 nan 8.300 nan 0.000 0.506 272 I N -1.923 118.750 120.570 0.172 0.000 3.783 272 I HA 0.166 4.335 4.170 -0.001 0.000 0.310 272 I C 0.360 176.500 176.117 0.038 0.000 1.274 272 I CA -0.034 61.320 61.300 0.091 0.000 1.294 272 I CB -0.024 38.015 38.000 0.066 0.000 1.051 272 I HN -0.125 nan 8.210 nan 0.000 0.435 273 L N 2.420 123.659 121.223 0.027 0.000 2.418 273 L HA 0.167 4.506 4.340 -0.001 0.000 0.274 273 L C 1.020 177.884 176.870 -0.010 0.000 1.135 273 L CA 0.687 55.530 54.840 0.004 0.000 0.870 273 L CB 0.621 42.684 42.059 0.007 0.000 1.154 273 L HN 0.167 nan 8.230 nan 0.000 0.462 274 Q N 4.049 123.832 119.800 -0.029 0.000 2.324 274 Q HA 0.428 4.767 4.340 -0.001 0.000 0.207 274 Q C 0.530 176.512 176.000 -0.029 0.000 0.928 274 Q CA 0.830 56.612 55.803 -0.036 0.000 0.890 274 Q CB 0.678 29.376 28.738 -0.066 0.000 1.001 274 Q HN 0.816 nan 8.270 nan 0.000 0.517 275 G N -0.054 108.728 108.800 -0.030 0.000 2.673 275 G HA2 0.597 4.557 3.960 -0.001 0.000 0.292 275 G HA3 0.597 4.557 3.960 -0.001 0.000 0.292 275 G C -1.574 173.334 174.900 0.014 0.000 1.450 275 G CA -0.652 44.446 45.100 -0.004 0.000 0.837 275 G HN 0.007 nan 8.290 nan 0.000 0.505 276 I N 1.097 121.690 120.570 0.039 0.000 2.447 276 I HA 0.432 4.602 4.170 -0.001 0.000 0.287 276 I C -0.708 175.458 176.117 0.080 0.000 1.023 276 I CA -0.646 60.689 61.300 0.059 0.000 1.083 276 I CB 2.012 40.051 38.000 0.065 0.000 1.245 276 I HN 0.213 nan 8.210 nan 0.000 0.434 277 I N 5.000 125.624 120.570 0.090 0.000 2.382 277 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 277 I C 0.016 176.203 176.117 0.116 0.000 1.002 277 I CA -0.195 61.171 61.300 0.109 0.000 1.135 277 I CB 1.808 39.862 38.000 0.090 0.000 1.288 277 I HN 0.446 nan 8.210 nan 0.000 0.448 278 S N 6.011 121.791 115.700 0.133 0.000 2.525 278 S HA 0.437 4.907 4.470 -0.001 0.000 0.278 278 S C -0.446 174.233 174.600 0.132 0.000 1.234 278 S CA -0.624 57.646 58.200 0.116 0.000 1.058 278 S CB 0.917 64.180 63.200 0.105 0.000 0.983 278 S HN 0.483 nan 8.310 nan 0.000 0.495 279 Q N 1.659 121.518 119.800 0.098 0.000 2.394 279 Q HA 0.633 4.972 4.340 -0.001 0.000 0.273 279 Q C -0.744 175.294 176.000 0.064 0.000 1.089 279 Q CA -0.904 54.958 55.803 0.098 0.000 0.812 279 Q CB 2.647 31.431 28.738 0.076 0.000 1.353 279 Q HN 0.509 nan 8.270 nan 0.000 0.438 280 R N 1.561 122.101 120.500 0.066 0.000 2.604 280 R HA 0.515 4.854 4.340 -0.001 0.000 0.281 280 R C -1.968 174.358 176.300 0.043 0.000 1.020 280 R CA -0.321 55.802 56.100 0.039 0.000 0.899 280 R CB 1.211 31.528 30.300 0.028 0.000 1.205 280 R HN 0.593 nan 8.270 nan 0.000 0.450 281 L N 5.008 126.249 121.223 0.030 0.000 2.295 281 L HA 0.526 4.865 4.340 -0.001 0.000 0.285 281 L C -0.768 176.116 176.870 0.024 0.000 1.035 281 L CA -0.930 53.928 54.840 0.030 0.000 0.806 281 L CB 1.308 43.382 42.059 0.026 0.000 1.214 281 L HN 0.471 nan 8.230 nan 0.000 0.426 282 L N 4.435 125.673 121.223 0.025 0.000 2.304 282 L HA 0.647 4.987 4.340 -0.001 0.000 0.268 282 L C -2.230 174.651 176.870 0.019 0.000 1.010 282 L CA -1.889 52.963 54.840 0.021 0.000 0.813 282 L CB 0.882 42.955 42.059 0.022 0.000 1.315 282 L HN 0.304 nan 8.230 nan 0.000 0.445 283 P HA 0.154 nan 4.420 nan 0.000 0.268 283 P C -1.002 176.309 177.300 0.018 0.000 1.205 283 P CA -0.156 62.954 63.100 0.015 0.000 0.771 283 P CB 0.627 32.336 31.700 0.014 0.000 0.858 284 K N 2.269 122.677 120.400 0.014 0.000 2.346 284 K HA 0.581 4.901 4.320 -0.001 0.000 0.238 284 K C -1.159 175.446 176.600 0.009 0.000 1.039 284 K CA -0.951 55.343 56.287 0.013 0.000 0.861 284 K CB 1.577 34.083 32.500 0.010 0.000 1.278 284 K HN 0.374 nan 8.250 nan 0.000 0.460 285 I N 0.775 121.349 120.570 0.006 0.000 2.406 285 I HA 0.370 4.540 4.170 -0.001 0.000 0.290 285 I C -0.441 175.674 176.117 -0.004 0.000 0.999 285 I CA 0.351 61.651 61.300 0.001 0.000 1.124 285 I CB 0.974 38.973 38.000 -0.001 0.000 1.289 285 I HN 0.874 nan 8.210 nan 0.000 0.441 286 G N 5.226 114.024 108.800 -0.004 0.000 2.797 286 G HA2 0.296 4.256 3.960 -0.001 0.000 0.192 286 G HA3 0.296 4.256 3.960 -0.001 0.000 0.192 286 G C 0.224 175.122 174.900 -0.004 0.000 1.101 286 G CA -0.062 45.034 45.100 -0.006 0.000 0.930 286 G HN 1.735 nan 8.290 nan 0.000 0.512 287 G N -0.836 107.963 108.800 -0.002 0.000 2.418 287 G HA2 0.429 4.389 3.960 -0.001 0.000 0.206 287 G HA3 0.429 4.389 3.960 -0.001 0.000 0.206 287 G C 1.032 175.933 174.900 0.002 0.000 1.202 287 G CA 1.056 46.155 45.100 -0.000 0.000 1.061 287 G HN 1.934 nan 8.290 nan 0.000 0.563 288 G N -0.945 107.856 108.800 0.003 0.000 2.801 288 G HA2 0.515 4.475 3.960 -0.001 0.000 0.213 288 G HA3 0.515 4.475 3.960 -0.001 0.000 0.213 288 G C 0.493 175.397 174.900 0.008 0.000 1.052 288 G CA 1.051 46.154 45.100 0.005 0.000 0.868 288 G HN 0.618 nan 8.290 nan 0.000 0.589 289 R N -0.132 120.373 120.500 0.008 0.000 2.795 289 R HA 0.660 4.999 4.340 -0.001 0.000 0.275 289 R C -1.193 175.113 176.300 0.011 0.000 0.981 289 R CA -0.440 55.667 56.100 0.011 0.000 0.917 289 R CB 2.597 32.903 30.300 0.011 0.000 1.202 289 R HN 0.202 nan 8.270 nan 0.000 0.469 290 V N 0.318 120.242 119.914 0.018 0.000 2.971 290 V HA 0.582 4.701 4.120 -0.001 0.000 0.309 290 V C -0.988 175.128 176.094 0.037 0.000 1.130 290 V CA -1.094 61.220 62.300 0.023 0.000 0.964 290 V CB 2.016 33.855 31.823 0.027 0.000 1.029 290 V HN 0.690 nan 8.190 nan 0.000 0.427 291 L N 3.585 124.838 121.223 0.050 0.000 2.260 291 L HA 0.817 5.157 4.340 -0.001 0.000 0.289 291 L C 0.608 177.571 176.870 0.156 0.000 1.057 291 L CA -0.091 54.799 54.840 0.082 0.000 0.811 291 L CB 0.800 42.889 42.059 0.050 0.000 1.184 291 L HN 1.100 nan 8.230 nan 0.000 0.429 292 A N 5.272 128.167 122.820 0.125 0.000 2.306 292 A HA 0.653 4.972 4.320 -0.001 0.000 0.314 292 A C -1.242 176.441 177.584 0.164 0.000 1.164 292 A CA -0.309 51.783 52.037 0.091 0.000 0.822 292 A CB 0.610 19.626 19.000 0.028 0.000 1.130 292 A HN 0.763 nan 8.150 nan 0.000 0.496 293 Y N -0.902 119.412 120.300 0.023 0.000 2.597 293 Y HA 0.748 5.298 4.550 -0.001 0.000 0.340 293 Y C -0.002 175.919 175.900 0.035 0.000 1.097 293 Y CA -0.898 57.218 58.100 0.027 0.000 1.037 293 Y CB 0.915 39.388 38.460 0.021 0.000 1.305 293 Y HN 0.837 nan 8.280 nan 0.000 0.463 294 G N 1.577 110.472 108.800 0.158 0.000 2.415 294 G HA2 0.614 4.573 3.960 -0.001 0.000 0.327 294 G HA3 0.614 4.573 3.960 -0.001 0.000 0.327 294 G C -2.358 172.676 174.900 0.224 0.000 1.182 294 G CA -0.873 44.297 45.100 0.117 0.000 0.924 294 G HN 0.756 nan 8.290 nan 0.000 0.470 295 L N 2.080 123.415 121.223 0.187 0.000 2.436 295 L HA 0.779 5.119 4.340 -0.001 0.000 0.268 295 L C -1.606 175.321 176.870 0.095 0.000 0.974 295 L CA -1.050 53.893 54.840 0.173 0.000 0.826 295 L CB 2.144 44.340 42.059 0.229 0.000 1.291 295 L HN 0.430 nan 8.230 nan 0.000 0.406 296 L N 6.676 127.944 121.223 0.075 0.000 2.471 296 L HA 0.596 4.935 4.340 -0.001 0.000 0.263 296 L C -1.566 175.325 176.870 0.035 0.000 0.985 296 L CA -0.034 54.834 54.840 0.047 0.000 0.868 296 L CB 1.187 43.275 42.059 0.049 0.000 1.203 296 L HN 0.531 nan 8.230 nan 0.000 0.429 297 I N 6.802 127.387 120.570 0.025 0.000 2.371 297 I HA 0.352 4.521 4.170 -0.001 0.000 0.282 297 I C -1.999 174.118 176.117 -0.000 0.000 1.031 297 I CA -1.651 59.656 61.300 0.011 0.000 1.180 297 I CB 1.367 39.375 38.000 0.013 0.000 1.336 297 I HN 0.437 nan 8.210 nan 0.000 0.467 298 P HA 0.055 nan 4.420 nan 0.000 0.268 298 P C -0.917 176.368 177.300 -0.026 0.000 1.205 298 P CA -0.071 63.017 63.100 -0.020 0.000 0.771 298 P CB 0.429 32.110 31.700 -0.031 0.000 0.858 299 N N -0.084 118.598 118.700 -0.030 0.000 2.741 299 N HA 0.237 4.977 4.740 -0.001 0.000 0.310 299 N C 0.745 176.226 175.510 -0.047 0.000 1.295 299 N CA -0.647 52.384 53.050 -0.032 0.000 0.893 299 N CB -0.654 37.818 38.487 -0.024 0.000 1.247 299 N HN 0.073 nan 8.380 nan 0.000 0.596 300 T N -0.168 114.358 114.554 -0.047 0.000 2.720 300 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 300 T C 1.695 176.357 174.700 -0.064 0.000 1.037 300 T CA 2.245 64.307 62.100 -0.063 0.000 1.144 300 T CB -0.714 68.125 68.868 -0.048 0.000 0.864 300 T HN 0.684 nan 8.240 nan 0.000 0.444 301 A N 1.205 123.998 122.820 -0.045 0.000 1.933 301 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 301 A C 2.222 179.782 177.584 -0.041 0.000 1.175 301 A CA 1.071 53.085 52.037 -0.039 0.000 0.628 301 A CB -0.560 18.424 19.000 -0.028 0.000 0.814 301 A HN 0.476 nan 8.150 nan 0.000 0.444 302 I N -0.585 119.961 120.570 -0.041 0.000 2.353 302 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 302 I C 2.553 178.637 176.117 -0.056 0.000 1.119 302 I CA 1.151 62.429 61.300 -0.036 0.000 1.417 302 I CB -0.981 37.004 38.000 -0.026 0.000 1.078 302 I HN 0.393 nan 8.210 nan 0.000 0.421 303 R N 0.722 121.168 120.500 -0.089 0.000 2.081 303 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 303 R C 2.100 178.318 176.300 -0.137 0.000 1.131 303 R CA 1.237 57.253 56.100 -0.141 0.000 0.960 303 R CB -0.456 29.709 30.300 -0.224 0.000 0.856 303 R HN 0.469 nan 8.270 nan 0.000 0.436 304 N N 0.597 119.228 118.700 -0.114 0.000 2.069 304 N HA -0.172 4.567 4.740 -0.001 0.000 0.191 304 N C 1.711 177.190 175.510 -0.052 0.000 1.031 304 N CA 1.096 54.095 53.050 -0.084 0.000 0.852 304 N CB -0.001 38.449 38.487 -0.062 0.000 1.018 304 N HN 0.029 nan 8.380 nan 0.000 0.423 305 L N 1.858 123.058 121.223 -0.039 0.000 1.989 305 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 305 L C 2.253 179.114 176.870 -0.015 0.000 1.071 305 L CA 1.245 56.073 54.840 -0.019 0.000 0.749 305 L CB -0.909 41.144 42.059 -0.011 0.000 0.890 305 L HN 0.194 nan 8.230 nan 0.000 0.431 306 I N -1.296 119.259 120.570 -0.024 0.000 2.163 306 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 306 I C 2.665 178.772 176.117 -0.018 0.000 1.085 306 I CA 1.107 62.397 61.300 -0.015 0.000 1.347 306 I CB -0.345 37.640 38.000 -0.024 0.000 1.044 306 I HN 0.250 nan 8.210 nan 0.000 0.408 307 R N 0.965 121.443 120.500 -0.038 0.000 2.119 307 R HA -0.204 4.136 4.340 -0.001 0.000 0.246 307 R C 1.555 177.851 176.300 -0.007 0.000 1.146 307 R CA 1.711 57.796 56.100 -0.025 0.000 0.962 307 R CB -0.081 30.192 30.300 -0.046 0.000 0.863 307 R HN 0.469 nan 8.270 nan 0.000 0.442 308 E N -0.462 119.733 120.200 -0.008 0.000 2.437 308 E HA -0.012 4.337 4.350 -0.001 0.000 0.189 308 E C -0.326 176.278 176.600 0.007 0.000 1.054 308 E CA -0.148 56.253 56.400 0.001 0.000 0.874 308 E CB -0.056 29.643 29.700 -0.002 0.000 1.011 308 E HN 0.382 nan 8.360 nan 0.000 0.474 309 N N 1.678 120.384 118.700 0.010 0.000 2.754 309 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 309 N C -0.862 174.661 175.510 0.022 0.000 1.093 309 N CA 0.287 53.349 53.050 0.021 0.000 0.699 309 N CB -0.463 38.038 38.487 0.024 0.000 1.016 309 N HN 0.099 nan 8.380 nan 0.000 0.552 310 K N 1.321 121.731 120.400 0.017 0.000 2.598 310 K HA 0.244 4.564 4.320 -0.001 0.000 0.226 310 K C 1.339 177.955 176.600 0.027 0.000 1.156 310 K CA -0.421 55.877 56.287 0.018 0.000 1.122 310 K CB 0.440 32.947 32.500 0.011 0.000 1.739 310 K HN 0.249 nan 8.250 nan 0.000 0.472 311 L N 0.545 121.788 121.223 0.033 0.000 2.141 311 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 311 L C 1.946 178.852 176.870 0.060 0.000 1.094 311 L CA 1.118 55.986 54.840 0.046 0.000 0.763 311 L CB -0.211 41.872 42.059 0.041 0.000 0.908 311 L HN 0.552 nan 8.230 nan 0.000 0.437 312 Q N 0.191 120.016 119.800 0.042 0.000 2.170 312 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 312 Q C 2.058 178.114 176.000 0.094 0.000 0.976 312 Q CA 1.349 57.187 55.803 0.058 0.000 0.858 312 Q CB -0.206 28.547 28.738 0.025 0.000 0.907 312 Q HN 0.666 nan 8.270 nan 0.000 0.433 313 Q N -0.245 119.590 119.800 0.059 0.000 2.311 313 Q HA -0.007 4.333 4.340 -0.001 0.000 0.203 313 Q C 2.170 178.198 176.000 0.047 0.000 0.954 313 Q CA 0.694 56.524 55.803 0.045 0.000 0.885 313 Q CB 0.151 28.903 28.738 0.023 0.000 0.963 313 Q HN 0.126 nan 8.270 nan 0.000 0.471 314 V N 0.246 120.197 119.914 0.063 0.000 2.358 314 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 314 V C 1.891 178.032 176.094 0.078 0.000 1.047 314 V CA 1.733 64.067 62.300 0.057 0.000 1.035 314 V CB -0.620 31.239 31.823 0.060 0.000 0.658 314 V HN 0.342 nan 8.190 nan 0.000 0.452 315 Y N 1.041 121.338 120.300 -0.006 0.000 2.181 315 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 315 Y C 2.898 178.791 175.900 -0.011 0.000 1.146 315 Y CA 1.817 59.913 58.100 -0.008 0.000 1.164 315 Y CB -0.298 38.156 38.460 -0.011 0.000 0.982 315 Y HN 0.266 nan 8.280 nan 0.000 0.515 316 S N -0.151 115.570 115.700 0.036 0.000 2.423 316 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 316 S C 1.025 175.572 174.600 -0.087 0.000 1.014 316 S CA 0.246 58.420 58.200 -0.045 0.000 0.965 316 S CB -0.616 62.595 63.200 0.018 0.000 0.785 316 S HN 0.315 nan 8.310 nan 0.000 0.495 320 S N 1.211 116.848 115.700 -0.104 0.000 2.465 320 S HA 0.074 4.544 4.470 -0.001 0.000 0.241 320 S C 1.123 175.693 174.600 -0.050 0.000 1.000 320 S CA 0.871 59.032 58.200 -0.064 0.000 0.964 320 S CB -0.363 62.807 63.200 -0.049 0.000 0.763 320 S HN 0.559 nan 8.310 nan 0.000 0.512 321 G N -0.322 108.445 108.800 -0.054 0.000 2.522 321 G HA2 0.518 4.477 3.960 -0.001 0.000 0.304 321 G HA3 0.518 4.477 3.960 -0.001 0.000 0.304 321 G C -0.024 174.861 174.900 -0.026 0.000 1.210 321 G CA -0.593 44.487 45.100 -0.032 0.000 0.960 321 G HN 0.270 nan 8.290 nan 0.000 0.497 322 Q N -1.052 118.746 119.800 -0.004 0.000 1.952 322 Q HA 0.437 4.776 4.340 -0.001 0.000 0.417 322 Q C 1.922 177.936 176.000 0.024 0.000 0.963 322 Q CA 0.582 56.389 55.803 0.007 0.000 0.833 322 Q CB 0.373 29.122 28.738 0.018 0.000 2.051 322 Q HN 0.548 nan 8.270 nan 0.000 0.419 323 A N -0.489 122.364 122.820 0.055 0.000 1.780 323 A HA 0.187 4.506 4.320 -0.001 0.000 0.208 323 A C 0.063 177.710 177.584 0.106 0.000 1.761 323 A CA -0.136 51.968 52.037 0.111 0.000 1.183 323 A CB 0.550 19.645 19.000 0.158 0.000 1.162 323 A HN 0.353 nan 8.150 nan 0.000 0.472 324 E N 1.197 121.441 120.200 0.073 0.000 2.121 324 E HA 0.478 4.828 4.350 -0.001 0.000 0.255 324 E C -0.699 175.921 176.600 0.032 0.000 0.906 324 E CA 0.354 56.786 56.400 0.054 0.000 0.745 324 E CB 0.269 29.998 29.700 0.049 0.000 1.155 324 E HN 0.452 nan 8.360 nan 0.000 0.424 325 T N -0.259 114.311 114.554 0.027 0.000 5.193 325 T HA 0.108 4.458 4.350 -0.001 0.000 0.312 325 T C 0.471 175.182 174.700 0.018 0.000 0.999 325 T CA -0.509 61.600 62.100 0.015 0.000 0.458 325 T CB -0.698 68.175 68.868 0.008 0.000 0.662 325 T HN 0.763 nan 8.240 nan 0.000 0.419 332 Q N 0.571 120.359 119.800 -0.020 0.000 2.124 332 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 332 Q C 1.117 177.120 176.000 0.005 0.000 0.977 332 Q CA 1.697 57.495 55.803 -0.009 0.000 0.850 332 Q CB -0.030 28.673 28.738 -0.059 0.000 0.901 332 Q HN 0.282 nan 8.270 nan 0.000 0.429 333 T N 1.143 115.631 114.554 -0.110 0.000 2.904 333 T HA -0.020 4.330 4.350 -0.001 0.000 0.267 333 T C 1.837 176.496 174.700 -0.069 0.000 1.059 333 T CA 0.565 62.549 62.100 -0.192 0.000 1.137 333 T CB -0.038 68.525 68.868 -0.508 0.000 0.879 333 T HN 0.157 nan 8.240 nan 0.000 0.467 334 L N -0.311 120.903 121.223 -0.016 0.000 2.017 334 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 334 L C 2.265 179.202 176.870 0.113 0.000 1.073 334 L CA 1.643 56.503 54.840 0.035 0.000 0.745 334 L CB -0.644 41.430 42.059 0.026 0.000 0.894 334 L HN 0.286 nan 8.230 nan 0.000 0.432 335 Y N 1.743 122.052 120.300 0.016 0.000 2.062 335 Y HA -0.455 4.094 4.550 -0.001 0.000 0.276 335 Y C 2.680 178.637 175.900 0.095 0.000 1.189 335 Y CA 2.535 60.679 58.100 0.075 0.000 1.130 335 Y CB -0.074 38.407 38.460 0.034 0.000 0.959 335 Y HN 0.196 nan 8.280 nan 0.000 0.499 336 K N -0.453 119.966 120.400 0.032 0.000 2.026 336 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 336 K C 1.720 178.270 176.600 -0.084 0.000 1.048 336 K CA 1.886 58.125 56.287 -0.079 0.000 0.929 336 K CB -0.699 31.797 32.500 -0.007 0.000 0.713 336 K HN 0.237 nan 8.250 nan 0.000 0.439 337 L N 0.446 121.657 121.223 -0.019 0.000 2.191 337 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 337 L C 2.467 179.338 176.870 0.002 0.000 1.103 337 L CA 1.652 56.488 54.840 -0.006 0.000 0.769 337 L CB -1.160 40.911 42.059 0.021 0.000 0.908 337 L HN 0.314 nan 8.230 nan 0.000 0.438 338 Y N 1.205 121.434 120.300 -0.118 0.000 2.163 338 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 338 Y C 2.455 178.253 175.900 -0.170 0.000 1.136 338 Y CA 1.497 59.521 58.100 -0.127 0.000 1.147 338 Y CB 0.201 38.589 38.460 -0.120 0.000 0.987 338 Y HN 0.005 nan 8.280 nan 0.000 0.509 339 K N 0.350 120.487 120.400 -0.438 0.000 2.365 339 K HA -0.111 4.209 4.320 -0.001 0.000 0.199 339 K C 1.592 178.001 176.600 -0.317 0.000 1.045 339 K CA 1.029 57.016 56.287 -0.500 0.000 0.962 339 K CB -0.102 32.094 32.500 -0.507 0.000 0.759 339 K HN 0.595 nan 8.250 nan 0.000 0.469 340 Q N -0.475 119.191 119.800 -0.224 0.000 2.424 340 Q HA 0.052 4.392 4.340 -0.001 0.000 0.204 340 Q C 0.687 176.602 176.000 -0.142 0.000 0.933 340 Q CA 0.502 56.218 55.803 -0.145 0.000 0.929 340 Q CB 0.499 29.183 28.738 -0.089 0.000 1.037 340 Q HN 0.451 nan 8.270 nan 0.000 0.511 341 G N 0.692 109.379 108.800 -0.189 0.000 2.149 341 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 341 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 341 G C 0.427 175.283 174.900 -0.073 0.000 1.018 341 G CA 0.108 45.116 45.100 -0.153 0.000 0.728 341 G HN 0.329 nan 8.290 nan 0.000 0.508 342 L N -0.358 120.837 121.223 -0.047 0.000 2.513 342 L HA 0.458 4.798 4.340 -0.001 0.000 0.222 342 L C 1.429 178.309 176.870 0.017 0.000 1.096 342 L CA 0.690 55.523 54.840 -0.012 0.000 0.857 342 L CB 0.006 42.060 42.059 -0.008 0.000 1.026 342 L HN 0.591 nan 8.230 nan 0.000 0.469 343 I N -4.484 116.115 120.570 0.049 0.000 2.894 343 I HA 0.468 4.638 4.170 -0.001 0.000 0.302 343 I C 0.014 176.214 176.117 0.139 0.000 1.188 343 I CA -0.807 60.539 61.300 0.077 0.000 1.014 343 I CB 1.973 40.018 38.000 0.075 0.000 1.242 343 I HN -0.170 nan 8.210 nan 0.000 0.430 344 T N 1.158 115.775 114.554 0.104 0.000 2.898 344 T HA 0.202 4.552 4.350 -0.001 0.000 0.301 344 T C 0.816 175.571 174.700 0.092 0.000 1.049 344 T CA -0.554 61.616 62.100 0.116 0.000 1.095 344 T CB 1.543 70.445 68.868 0.057 0.000 0.976 344 T HN 0.760 nan 8.240 nan 0.000 0.539 345 L N 0.498 121.754 121.223 0.055 0.000 2.201 345 L HA 0.046 4.385 4.340 -0.001 0.000 0.212 345 L C 2.491 179.282 176.870 -0.132 0.000 1.105 345 L CA 1.774 56.478 54.840 -0.227 0.000 0.775 345 L CB -0.915 40.970 42.059 -0.290 0.000 0.913 345 L HN 0.954 nan 8.230 nan 0.000 0.440 346 E N -0.862 119.309 120.200 -0.048 0.000 2.150 346 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 346 E C 1.189 177.772 176.600 -0.028 0.000 0.985 346 E CA 1.373 57.752 56.400 -0.035 0.000 0.814 346 E CB -0.032 29.662 29.700 -0.012 0.000 0.752 346 E HN 0.568 nan 8.360 nan 0.000 0.466 347 D N 0.540 120.931 120.400 -0.015 0.000 2.289 347 D HA 0.077 4.716 4.640 -0.001 0.000 0.207 347 D C 0.619 176.910 176.300 -0.014 0.000 0.966 347 D CA 0.698 54.695 54.000 -0.006 0.000 0.868 347 D CB -0.005 40.801 40.800 0.011 0.000 0.943 347 D HN 0.246 nan 8.370 nan 0.000 0.514 351 A N 0.348 123.162 122.820 -0.009 0.000 2.123 351 A HA 0.247 4.567 4.320 -0.001 0.000 0.214 351 A C 0.903 178.486 177.584 -0.002 0.000 1.152 351 A CA 0.486 52.521 52.037 -0.003 0.000 0.728 351 A CB -0.008 18.994 19.000 0.002 0.000 0.814 351 A HN 0.124 nan 8.150 nan 0.000 0.464 352 S N 1.853 117.549 115.700 -0.007 0.000 2.537 352 S HA 0.218 4.688 4.470 -0.001 0.000 0.286 352 S C -1.356 173.241 174.600 -0.004 0.000 1.299 352 S CA -0.424 57.774 58.200 -0.003 0.000 1.067 352 S CB 0.640 63.834 63.200 -0.010 0.000 0.864 352 S HN 0.436 nan 8.310 nan 0.000 0.494 353 P HA 0.057 nan 4.420 nan 0.000 0.237 353 P C -0.138 177.147 177.300 -0.024 0.000 1.178 353 P CA 0.903 63.999 63.100 -0.007 0.000 0.766 353 P CB 0.092 31.793 31.700 0.003 0.000 0.876 354 D N -0.691 119.697 120.400 -0.019 0.000 2.752 354 D HA 0.152 4.792 4.640 -0.001 0.000 0.242 354 D C -2.309 173.980 176.300 -0.019 0.000 1.295 354 D CA -1.514 52.469 54.000 -0.029 0.000 0.846 354 D CB 0.531 41.304 40.800 -0.045 0.000 1.454 354 D HN -0.150 nan 8.370 nan 0.000 0.535 355 P HA -0.032 nan 4.420 nan 0.000 0.221 355 P C 1.292 178.577 177.300 -0.025 0.000 1.150 355 P CA 0.688 63.773 63.100 -0.024 0.000 0.800 355 P CB 0.443 32.126 31.700 -0.027 0.000 0.787 356 K N 0.169 120.554 120.400 -0.025 0.000 2.074 356 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 356 K C 2.196 178.782 176.600 -0.022 0.000 1.048 356 K CA 1.658 57.930 56.287 -0.024 0.000 0.926 356 K CB -0.316 32.169 32.500 -0.026 0.000 0.713 356 K HN 0.238 nan 8.250 nan 0.000 0.444 357 E N 0.622 120.811 120.200 -0.018 0.000 2.107 357 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 357 E C 1.981 178.568 176.600 -0.022 0.000 0.982 357 E CA 0.576 56.970 56.400 -0.011 0.000 0.809 357 E CB 0.072 29.781 29.700 0.015 0.000 0.756 357 E HN 0.104 nan 8.360 nan 0.000 0.459 358 L N 1.760 122.972 121.223 -0.019 0.000 2.083 358 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 358 L C 1.789 178.643 176.870 -0.027 0.000 1.083 358 L CA 1.861 56.688 54.840 -0.022 0.000 0.752 358 L CB -0.431 41.618 42.059 -0.015 0.000 0.899 358 L HN 0.105 nan 8.230 nan 0.000 0.433 359 E N -0.608 119.575 120.200 -0.028 0.000 2.077 359 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 359 E C 1.258 177.846 176.600 -0.019 0.000 0.989 359 E CA 0.582 56.968 56.400 -0.023 0.000 0.800 359 E CB -0.152 29.534 29.700 -0.024 0.000 0.746 359 E HN 0.353 nan 8.360 nan 0.000 0.452 363 R N 0.000 120.548 120.500 0.079 0.000 2.786 363 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 363 R CA 0.000 56.135 56.100 0.058 0.000 0.921 363 R CB 0.000 30.316 30.300 0.026 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535