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 3kts_1_B DATA FIRST_RESID 1 DATA SEQUENCE LELPFSNQSI IPAAHNQKDM EKILELDLTY MVMLETHVAQ LKALVKYAQA DATA SEQUENCE GGKKVLLHAD LVNGLKNDDY AIDFLCTEIC PDGIISTRGN AIMKAKQHKM DATA SEQUENCE LAIQRLFMID SSAYNKGVAL IQKVQPDCIE LLPGIIPEQV QKMTQKLHIP DATA SEQUENCE VIAGGLIETS EQVNQVIASG AIAVTTSNKH LWEGH 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.814 176.870 -0.094 0.000 1.165 1 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 1 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 2 E N 3.037 123.175 120.200 -0.104 0.000 2.265 2 E HA 0.275 4.625 4.350 -0.001 0.000 0.272 2 E C -0.816 175.646 176.600 -0.230 0.000 1.067 2 E CA -0.402 55.908 56.400 -0.150 0.000 0.900 2 E CB 0.803 30.430 29.700 -0.123 0.000 1.017 2 E HN 0.319 nan 8.360 nan 0.000 0.431 3 L N 7.005 128.029 121.223 -0.331 0.000 2.562 3 L HA -0.012 4.328 4.340 -0.001 0.000 0.271 3 L C -1.345 175.057 176.870 -0.780 0.000 1.167 3 L CA -1.030 53.525 54.840 -0.474 0.000 0.917 3 L CB -0.069 41.698 42.059 -0.486 0.000 1.187 3 L HN 0.400 nan 8.230 nan 0.000 0.482 4 P HA -0.302 nan 4.420 nan 0.000 0.236 4 P C 0.453 177.591 177.300 -0.271 0.000 1.136 4 P CA 1.730 64.680 63.100 -0.249 0.000 0.948 4 P CB -0.360 31.379 31.700 0.066 0.000 0.766 5 F N -2.344 117.401 119.950 -0.342 0.000 2.662 5 F HA 0.368 4.895 4.527 -0.001 0.000 0.365 5 F C 1.281 176.985 175.800 -0.161 0.000 1.222 5 F CA -0.395 57.427 58.000 -0.297 0.000 1.315 5 F CB -1.187 37.495 39.000 -0.530 0.000 1.711 5 F HN -0.246 nan 8.300 nan 0.000 0.651 6 S N 0.741 116.414 115.700 -0.044 0.000 2.387 6 S HA -0.067 4.403 4.470 -0.001 0.000 0.221 6 S C 1.084 175.698 174.600 0.023 0.000 1.041 6 S CA 0.665 58.850 58.200 -0.024 0.000 0.959 6 S CB -0.256 62.912 63.200 -0.053 0.000 0.843 6 S HN 0.670 nan 8.310 nan 0.000 0.488 7 N N 1.259 119.979 118.700 0.034 0.000 2.455 7 N HA 0.182 4.921 4.740 -0.001 0.000 0.258 7 N C -0.342 175.202 175.510 0.057 0.000 1.158 7 N CA -0.025 53.048 53.050 0.039 0.000 0.893 7 N CB 0.386 38.894 38.487 0.034 0.000 1.173 7 N HN 0.272 nan 8.380 nan 0.000 0.503 8 Q N 0.046 119.887 119.800 0.069 0.000 2.320 8 Q HA 0.324 4.664 4.340 -0.001 0.000 0.268 8 Q C -0.103 175.914 176.000 0.029 0.000 1.023 8 Q CA -0.343 55.500 55.803 0.066 0.000 0.744 8 Q CB 1.131 29.932 28.738 0.105 0.000 1.246 8 Q HN 0.080 nan 8.270 nan 0.000 0.462 9 S N 2.814 118.512 115.700 -0.002 0.000 2.362 9 S HA 0.096 4.566 4.470 -0.001 0.000 0.221 9 S C 0.498 175.068 174.600 -0.050 0.000 1.032 9 S CA 0.626 58.788 58.200 -0.063 0.000 0.973 9 S CB 0.230 63.321 63.200 -0.181 0.000 0.849 9 S HN 0.550 nan 8.310 nan 0.000 0.465 10 I N 1.467 122.035 120.570 -0.003 0.000 2.354 10 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 10 I C -0.738 175.402 176.117 0.038 0.000 0.989 10 I CA -0.065 61.264 61.300 0.048 0.000 1.188 10 I CB 1.484 39.570 38.000 0.143 0.000 1.342 10 I HN 0.071 nan 8.210 nan 0.000 0.457 11 I N 8.913 129.488 120.570 0.007 0.000 2.330 11 I HA 0.297 4.466 4.170 -0.001 0.000 0.286 11 I C -2.129 174.017 176.117 0.048 0.000 1.025 11 I CA -1.978 59.304 61.300 -0.030 0.000 1.197 11 I CB 0.886 38.788 38.000 -0.163 0.000 1.358 11 I HN 0.268 nan 8.210 nan 0.000 0.467 12 P HA 0.067 nan 4.420 nan 0.000 0.264 12 P C -0.682 176.644 177.300 0.044 0.000 1.193 12 P CA -0.051 63.048 63.100 -0.002 0.000 0.763 12 P CB 0.988 32.272 31.700 -0.695 0.000 0.810 13 A N 3.205 126.190 122.820 0.275 0.000 2.303 13 A HA 0.680 5.000 4.320 -0.001 0.000 0.320 13 A C -0.247 177.439 177.584 0.171 0.000 1.192 13 A CA -0.702 51.417 52.037 0.138 0.000 0.821 13 A CB 1.026 20.083 19.000 0.094 0.000 1.188 13 A HN 0.548 nan 8.150 nan 0.000 0.492 14 A N 1.814 124.649 122.820 0.025 0.000 2.288 14 A HA 0.609 4.929 4.320 -0.001 0.000 0.320 14 A C 0.385 177.946 177.584 -0.038 0.000 1.217 14 A CA -0.553 51.522 52.037 0.064 0.000 0.840 14 A CB 0.256 19.276 19.000 0.033 0.000 1.179 14 A HN 0.950 nan 8.150 nan 0.000 0.504 15 H N 1.659 120.807 119.070 0.128 0.000 2.418 15 H HA 0.058 4.613 4.556 -0.001 0.000 0.300 15 H C 0.104 175.474 175.328 0.071 0.000 1.041 15 H CA 0.694 56.791 56.048 0.081 0.000 1.364 15 H CB 0.387 30.193 29.762 0.073 0.000 1.439 15 H HN 0.624 nan 8.280 nan 0.000 0.540 16 N N 1.050 119.882 118.700 0.220 0.000 2.476 16 N HA -0.001 4.739 4.740 -0.001 0.000 0.276 16 N C 1.212 176.794 175.510 0.119 0.000 1.204 16 N CA -0.219 52.923 53.050 0.154 0.000 0.974 16 N CB 1.684 40.255 38.487 0.139 0.000 1.204 16 N HN 0.234 nan 8.380 nan 0.000 0.543 17 Q N 0.747 120.609 119.800 0.103 0.000 2.079 17 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 17 Q C 0.812 176.854 176.000 0.070 0.000 0.974 17 Q CA 1.410 57.258 55.803 0.076 0.000 0.840 17 Q CB 0.132 28.905 28.738 0.058 0.000 0.898 17 Q HN 0.418 nan 8.270 nan 0.000 0.430 18 K N 0.291 120.737 120.400 0.076 0.000 2.209 18 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 18 K C 1.484 178.144 176.600 0.100 0.000 1.048 18 K CA 1.424 57.757 56.287 0.077 0.000 0.940 18 K CB 0.034 32.578 32.500 0.074 0.000 0.729 18 K HN 0.268 nan 8.250 nan 0.000 0.451 19 D N 0.972 121.449 120.400 0.129 0.000 2.178 19 D HA -0.155 4.485 4.640 -0.001 0.000 0.202 19 D C 1.799 178.135 176.300 0.059 0.000 0.974 19 D CA 1.075 55.176 54.000 0.168 0.000 0.841 19 D CB -0.092 40.859 40.800 0.252 0.000 0.953 19 D HN 0.269 nan 8.370 nan 0.000 0.478 20 M N -0.072 119.554 119.600 0.042 0.000 2.319 20 M HA -0.007 4.473 4.480 -0.001 0.000 0.265 20 M C 1.703 178.011 176.300 0.014 0.000 1.068 20 M CA 1.383 56.684 55.300 0.001 0.000 1.118 20 M CB 0.135 32.757 32.600 0.037 0.000 1.395 20 M HN -0.252 nan 8.290 nan 0.000 0.435 21 E N 0.961 121.190 120.200 0.049 0.000 2.072 21 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 21 E C 1.857 178.476 176.600 0.031 0.000 0.985 21 E CA 1.466 57.902 56.400 0.060 0.000 0.801 21 E CB 0.095 29.833 29.700 0.064 0.000 0.750 21 E HN 0.482 nan 8.360 nan 0.000 0.452 22 K N 0.230 120.651 120.400 0.034 0.000 2.148 22 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 22 K C 2.084 178.644 176.600 -0.066 0.000 1.050 22 K CA 1.223 57.532 56.287 0.036 0.000 0.942 22 K CB -0.143 32.440 32.500 0.139 0.000 0.724 22 K HN 0.429 nan 8.250 nan 0.000 0.446 23 I N -2.122 118.338 120.570 -0.183 0.000 3.883 23 I HA 0.055 4.225 4.170 -0.001 0.000 0.326 23 I C 1.336 177.334 176.117 -0.199 0.000 1.283 23 I CA 0.119 61.222 61.300 -0.327 0.000 1.161 23 I CB 0.050 37.679 38.000 -0.619 0.000 1.012 23 I HN -0.164 nan 8.210 nan 0.000 0.421 24 L N 1.233 122.390 121.223 -0.110 0.000 2.375 24 L HA 0.152 4.491 4.340 -0.001 0.000 0.215 24 L C 1.506 178.332 176.870 -0.073 0.000 1.108 24 L CA 1.421 56.210 54.840 -0.086 0.000 0.830 24 L CB -0.276 41.756 42.059 -0.044 0.000 0.959 24 L HN 0.244 nan 8.230 nan 0.000 0.457 25 E N -0.524 119.642 120.200 -0.056 0.000 2.336 25 E HA 0.201 4.551 4.350 -0.001 0.000 0.214 25 E C -0.869 175.707 176.600 -0.040 0.000 1.144 25 E CA -0.129 56.249 56.400 -0.035 0.000 1.294 25 E CB 0.252 29.946 29.700 -0.009 0.000 1.263 25 E HN 0.079 nan 8.360 nan 0.000 0.439 26 L N -0.197 120.986 121.223 -0.066 0.000 2.370 26 L HA 0.236 4.575 4.340 -0.001 0.000 0.266 26 L C 0.442 177.281 176.870 -0.051 0.000 1.002 26 L CA -0.352 54.451 54.840 -0.061 0.000 0.818 26 L CB 2.002 43.992 42.059 -0.116 0.000 1.325 26 L HN -0.149 nan 8.230 nan 0.000 0.418 27 D N 0.668 121.052 120.400 -0.026 0.000 2.349 27 D HA 0.118 4.758 4.640 -0.001 0.000 0.224 27 D C -0.014 176.281 176.300 -0.009 0.000 1.029 27 D CA 0.468 54.459 54.000 -0.014 0.000 0.879 27 D CB 0.041 40.842 40.800 0.002 0.000 0.906 27 D HN 0.278 nan 8.370 nan 0.000 0.528 28 L N 0.318 121.527 121.223 -0.024 0.000 2.281 28 L HA 0.179 4.518 4.340 -0.001 0.000 0.285 28 L C 1.864 178.721 176.870 -0.022 0.000 1.074 28 L CA -0.251 54.584 54.840 -0.009 0.000 0.817 28 L CB 1.500 43.542 42.059 -0.028 0.000 1.168 28 L HN -0.093 nan 8.230 nan 0.000 0.434 29 T N 2.332 116.899 114.554 0.022 0.000 2.857 29 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 29 T C 0.556 175.212 174.700 -0.073 0.000 1.048 29 T CA 0.961 63.051 62.100 -0.017 0.000 1.139 29 T CB 0.005 68.883 68.868 0.017 0.000 0.874 29 T HN 0.302 nan 8.240 nan 0.000 0.455 30 Y N 1.436 121.723 120.300 -0.023 0.000 2.352 30 Y HA 0.576 5.126 4.550 -0.001 0.000 0.326 30 Y C 0.307 176.145 175.900 -0.103 0.000 1.166 30 Y CA -0.958 57.119 58.100 -0.039 0.000 1.182 30 Y CB 1.411 39.865 38.460 -0.010 0.000 1.216 30 Y HN 0.364 nan 8.280 nan 0.000 0.474 31 M N 0.544 120.171 119.600 0.044 0.000 2.683 31 M HA 0.825 5.305 4.480 -0.001 0.000 0.274 31 M C -2.333 173.956 176.300 -0.018 0.000 1.272 31 M CA -0.938 54.338 55.300 -0.039 0.000 0.833 31 M CB 2.051 34.587 32.600 -0.105 0.000 1.708 31 M HN 0.197 nan 8.290 nan 0.000 0.463 32 V N 1.915 121.809 119.914 -0.034 0.000 2.531 32 V HA 0.540 4.660 4.120 -0.001 0.000 0.301 32 V C -0.914 175.174 176.094 -0.010 0.000 1.034 32 V CA -0.461 61.830 62.300 -0.016 0.000 0.865 32 V CB 1.958 33.773 31.823 -0.013 0.000 0.995 32 V HN 0.948 nan 8.190 nan 0.000 0.424 33 M N 4.718 124.322 119.600 0.008 0.000 2.101 33 M HA 0.462 4.942 4.480 -0.001 0.000 0.340 33 M C -0.075 176.248 176.300 0.038 0.000 1.057 33 M CA -0.188 55.120 55.300 0.013 0.000 0.984 33 M CB 1.307 33.919 32.600 0.019 0.000 1.560 33 M HN 0.634 nan 8.290 nan 0.000 0.435 34 L N 1.761 122.976 121.223 -0.013 0.000 2.255 34 L HA 0.264 4.604 4.340 -0.001 0.000 0.196 34 L C 0.675 177.520 176.870 -0.042 0.000 1.202 34 L CA 0.354 55.173 54.840 -0.035 0.000 0.819 34 L CB -0.001 41.936 42.059 -0.204 0.000 1.006 34 L HN 0.577 nan 8.230 nan 0.000 0.480 35 E N 0.715 120.886 120.200 -0.049 0.000 2.146 35 E HA 0.228 4.578 4.350 -0.001 0.000 0.282 35 E C -1.154 175.376 176.600 -0.117 0.000 0.989 35 E CA -0.197 56.158 56.400 -0.075 0.000 0.799 35 E CB 0.963 30.638 29.700 -0.043 0.000 1.088 35 E HN 0.283 nan 8.360 nan 0.000 0.397 36 T N 1.136 115.590 114.554 -0.165 0.000 2.906 36 T HA 0.446 4.796 4.350 -0.001 0.000 0.295 36 T C -0.787 173.731 174.700 -0.302 0.000 1.075 36 T CA -0.952 61.047 62.100 -0.167 0.000 1.005 36 T CB 1.128 69.988 68.868 -0.012 0.000 1.136 36 T HN 0.418 nan 8.240 nan 0.000 0.498 37 H N 0.209 119.307 119.070 0.047 0.000 2.459 37 H HA 0.527 5.082 4.556 -0.001 0.000 0.332 37 H C 1.182 176.543 175.328 0.056 0.000 1.094 37 H CA -0.737 55.337 56.048 0.043 0.000 1.224 37 H CB 1.751 31.532 29.762 0.031 0.000 1.449 37 H HN 0.447 nan 8.280 nan 0.000 0.484 38 V N 2.708 122.714 119.914 0.153 0.000 2.392 38 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 38 V C 2.065 178.247 176.094 0.146 0.000 1.059 38 V CA 2.445 64.830 62.300 0.141 0.000 1.051 38 V CB -0.732 31.144 31.823 0.089 0.000 0.658 38 V HN 0.999 nan 8.190 nan 0.000 0.455 39 A N -1.459 121.432 122.820 0.119 0.000 1.972 39 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 39 A C 2.065 179.701 177.584 0.086 0.000 1.169 39 A CA 1.873 53.962 52.037 0.088 0.000 0.635 39 A CB -0.335 18.696 19.000 0.052 0.000 0.810 39 A HN 0.705 nan 8.150 nan 0.000 0.446 40 Q N -1.461 118.403 119.800 0.106 0.000 2.319 40 Q HA 0.165 4.505 4.340 -0.001 0.000 0.209 40 Q C 1.644 177.697 176.000 0.089 0.000 0.884 40 Q CA -0.096 55.758 55.803 0.085 0.000 0.938 40 Q CB 0.153 28.947 28.738 0.093 0.000 1.098 40 Q HN 0.555 nan 8.270 nan 0.000 0.517 41 L N 1.746 123.035 121.223 0.110 0.000 1.970 41 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 41 L C 2.267 179.171 176.870 0.056 0.000 1.071 41 L CA 2.011 56.907 54.840 0.093 0.000 0.751 41 L CB -0.403 41.731 42.059 0.126 0.000 0.889 41 L HN 0.009 nan 8.230 nan 0.000 0.432 42 K N -0.822 119.606 120.400 0.047 0.000 2.044 42 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 42 K C 1.983 178.598 176.600 0.026 0.000 1.049 42 K CA 1.615 57.906 56.287 0.007 0.000 0.927 42 K CB -0.347 32.154 32.500 0.001 0.000 0.713 42 K HN 0.484 nan 8.250 nan 0.000 0.443 43 A N 1.325 124.168 122.820 0.038 0.000 1.908 43 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 43 A C 2.126 179.746 177.584 0.061 0.000 1.181 43 A CA 1.406 53.465 52.037 0.038 0.000 0.627 43 A CB -0.550 18.457 19.000 0.013 0.000 0.818 43 A HN 0.330 nan 8.150 nan 0.000 0.445 44 L N -0.815 120.443 121.223 0.058 0.000 2.072 44 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 44 L C 2.545 179.469 176.870 0.090 0.000 1.079 44 L CA 0.986 55.873 54.840 0.078 0.000 0.752 44 L CB -0.651 41.447 42.059 0.066 0.000 0.906 44 L HN 0.258 nan 8.230 nan 0.000 0.436 45 V N -0.119 119.826 119.914 0.052 0.000 2.270 45 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 45 V C 2.579 178.686 176.094 0.021 0.000 1.043 45 V CA 1.501 63.815 62.300 0.022 0.000 1.014 45 V CB -0.476 31.343 31.823 -0.007 0.000 0.645 45 V HN 0.371 nan 8.190 nan 0.000 0.447 46 K N -0.675 119.745 120.400 0.033 0.000 2.097 46 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 46 K C 2.126 178.759 176.600 0.054 0.000 1.049 46 K CA 1.703 58.007 56.287 0.027 0.000 0.933 46 K CB -0.514 32.005 32.500 0.030 0.000 0.717 46 K HN 0.607 nan 8.250 nan 0.000 0.442 47 Y N 1.409 121.694 120.300 -0.026 0.000 2.242 47 Y HA -0.130 4.420 4.550 -0.001 0.000 0.291 47 Y C 2.160 178.039 175.900 -0.035 0.000 1.137 47 Y CA 1.313 59.398 58.100 -0.025 0.000 1.181 47 Y CB -0.178 38.273 38.460 -0.016 0.000 0.989 47 Y HN 0.050 nan 8.280 nan 0.000 0.527 48 A N -0.188 122.638 122.820 0.010 0.000 1.968 48 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 48 A C 2.043 179.543 177.584 -0.141 0.000 1.169 48 A CA 1.554 53.541 52.037 -0.083 0.000 0.638 48 A CB -0.506 18.485 19.000 -0.015 0.000 0.812 48 A HN 0.635 nan 8.150 nan 0.000 0.446 49 Q N -0.772 118.962 119.800 -0.109 0.000 2.172 49 Q HA 0.040 4.380 4.340 -0.001 0.000 0.200 49 Q C 2.286 178.204 176.000 -0.138 0.000 0.964 49 Q CA 1.053 56.786 55.803 -0.117 0.000 0.855 49 Q CB -0.268 28.420 28.738 -0.083 0.000 0.918 49 Q HN 0.672 nan 8.270 nan 0.000 0.444 50 A N 0.532 123.254 122.820 -0.164 0.000 2.014 50 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 50 A C 2.090 179.526 177.584 -0.248 0.000 1.163 50 A CA 1.262 53.187 52.037 -0.186 0.000 0.652 50 A CB -0.630 18.262 19.000 -0.180 0.000 0.808 50 A HN 0.433 nan 8.150 nan 0.000 0.449 51 G N -1.289 107.308 108.800 -0.338 0.000 2.848 51 G HA2 0.346 4.306 3.960 -0.001 0.000 0.208 51 G HA3 0.346 4.306 3.960 -0.001 0.000 0.208 51 G C 1.061 175.847 174.900 -0.190 0.000 1.152 51 G CA 0.534 45.452 45.100 -0.303 0.000 0.789 51 G HN 1.616 nan 8.290 nan 0.000 0.531 52 G N -0.103 108.598 108.800 -0.166 0.000 2.248 52 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.263 52 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.263 52 G C -0.057 174.756 174.900 -0.145 0.000 1.082 52 G CA 0.039 45.059 45.100 -0.134 0.000 0.863 52 G HN 0.427 nan 8.290 nan 0.000 0.495 53 K N -0.062 120.239 120.400 -0.165 0.000 2.427 53 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 53 K C 0.062 176.524 176.600 -0.230 0.000 0.931 53 K CA -0.752 55.422 56.287 -0.189 0.000 0.793 53 K CB 2.043 34.446 32.500 -0.161 0.000 1.211 53 K HN 0.281 nan 8.250 nan 0.000 0.426 54 K N 1.307 121.486 120.400 -0.368 0.000 2.201 54 K HA 0.403 4.722 4.320 -0.001 0.000 0.278 54 K C -0.381 176.037 176.600 -0.303 0.000 1.027 54 K CA -0.714 55.298 56.287 -0.458 0.000 0.909 54 K CB 1.453 33.384 32.500 -0.948 0.000 1.062 54 K HN 0.178 nan 8.250 nan 0.000 0.465 55 V N 5.093 124.926 119.914 -0.135 0.000 2.370 55 V HA 0.273 4.392 4.120 -0.001 0.000 0.283 55 V C -0.287 175.828 176.094 0.034 0.000 1.023 55 V CA -0.839 61.437 62.300 -0.040 0.000 0.857 55 V CB 1.029 32.830 31.823 -0.037 0.000 0.985 55 V HN 0.592 nan 8.190 nan 0.000 0.443 56 L N 6.153 127.409 121.223 0.054 0.000 2.264 56 L HA 0.499 4.839 4.340 -0.001 0.000 0.287 56 L C -0.486 176.389 176.870 0.008 0.000 1.039 56 L CA -0.400 54.467 54.840 0.045 0.000 0.829 56 L CB 1.220 43.293 42.059 0.023 0.000 1.211 56 L HN 0.484 nan 8.230 nan 0.000 0.427 57 L N 3.241 124.468 121.223 0.007 0.000 2.295 57 L HA 0.383 4.723 4.340 -0.001 0.000 0.285 57 L C 0.008 176.893 176.870 0.026 0.000 1.035 57 L CA -0.086 54.768 54.840 0.024 0.000 0.806 57 L CB 0.826 42.898 42.059 0.022 0.000 1.214 57 L HN 0.373 nan 8.230 nan 0.000 0.426 58 H N 4.731 123.802 119.070 0.001 0.000 3.004 58 H HA 0.279 4.834 4.556 -0.001 0.000 0.267 58 H C 0.763 176.101 175.328 0.016 0.000 1.165 58 H CA 0.589 56.641 56.048 0.007 0.000 1.450 58 H CB 1.413 31.177 29.762 0.004 0.000 1.488 58 H HN 0.896 nan 8.280 nan 0.000 0.478 59 A N 3.929 126.846 122.820 0.161 0.000 2.067 59 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 59 A C 1.701 179.381 177.584 0.161 0.000 1.158 59 A CA 1.179 53.294 52.037 0.129 0.000 0.661 59 A CB 0.164 19.203 19.000 0.065 0.000 0.801 59 A HN 0.627 nan 8.150 nan 0.000 0.452 60 D N -0.535 120.022 120.400 0.262 0.000 2.333 60 D HA 0.076 4.716 4.640 -0.001 0.000 0.208 60 D C 0.853 177.196 176.300 0.072 0.000 0.984 60 D CA 0.615 54.714 54.000 0.165 0.000 0.873 60 D CB 0.125 41.046 40.800 0.201 0.000 0.935 60 D HN 0.450 nan 8.370 nan 0.000 0.521 61 L N 0.934 122.185 121.223 0.047 0.000 3.141 61 L HA 0.218 4.558 4.340 -0.001 0.000 0.267 61 L C -0.326 176.531 176.870 -0.020 0.000 1.281 61 L CA -0.168 54.649 54.840 -0.038 0.000 1.037 61 L CB 1.225 43.191 42.059 -0.154 0.000 1.407 61 L HN -0.308 nan 8.230 nan 0.000 0.566 62 V N 0.721 120.647 119.914 0.020 0.000 2.320 62 V HA 0.199 4.319 4.120 -0.001 0.000 0.265 62 V C 0.191 176.292 176.094 0.012 0.000 1.048 62 V CA -0.733 61.578 62.300 0.019 0.000 0.865 62 V CB 0.613 32.480 31.823 0.072 0.000 1.043 62 V HN 0.336 nan 8.190 nan 0.000 0.474 63 N N 4.145 122.831 118.700 -0.023 0.000 2.440 63 N HA 0.243 4.982 4.740 -0.001 0.000 0.265 63 N C 1.275 176.808 175.510 0.040 0.000 1.239 63 N CA 1.230 54.284 53.050 0.006 0.000 0.909 63 N CB 1.324 39.814 38.487 0.006 0.000 1.066 63 N HN 1.031 nan 8.380 nan 0.000 0.474 64 G N 0.740 109.557 108.800 0.028 0.000 2.254 64 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.225 64 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.225 64 G C -0.234 174.663 174.900 -0.005 0.000 1.003 64 G CA -0.252 44.858 45.100 0.016 0.000 0.622 64 G HN 0.509 nan 8.290 nan 0.000 0.507 65 L N 1.867 123.095 121.223 0.008 0.000 2.322 65 L HA 0.732 5.072 4.340 -0.001 0.000 0.281 65 L C 0.655 177.538 176.870 0.023 0.000 1.014 65 L CA -0.785 54.056 54.840 0.002 0.000 0.815 65 L CB 1.054 43.135 42.059 0.036 0.000 1.247 65 L HN 0.202 nan 8.230 nan 0.000 0.421 66 K N 1.942 122.354 120.400 0.020 0.000 2.233 66 K HA 0.185 4.505 4.320 -0.001 0.000 0.239 66 K C 0.102 176.739 176.600 0.062 0.000 1.064 66 K CA -0.021 56.291 56.287 0.040 0.000 0.884 66 K CB 0.261 32.788 32.500 0.044 0.000 1.166 66 K HN 0.718 nan 8.250 nan 0.000 0.512 67 N N 0.117 118.857 118.700 0.067 0.000 2.351 67 N HA 0.052 4.791 4.740 -0.001 0.000 0.254 67 N C -0.823 174.730 175.510 0.070 0.000 1.241 67 N CA -0.284 52.809 53.050 0.072 0.000 0.883 67 N CB 0.044 38.573 38.487 0.070 0.000 1.202 67 N HN 0.303 nan 8.380 nan 0.000 0.512 68 D N 0.996 121.450 120.400 0.089 0.000 2.383 68 D HA -0.056 4.584 4.640 -0.001 0.000 0.233 68 D C 0.827 177.168 176.300 0.068 0.000 1.233 68 D CA 0.280 54.345 54.000 0.108 0.000 0.881 68 D CB 0.834 41.767 40.800 0.220 0.000 1.212 68 D HN 0.099 nan 8.370 nan 0.000 0.467 69 D N 0.165 120.556 120.400 -0.015 0.000 2.149 69 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 69 D C 1.990 178.249 176.300 -0.068 0.000 0.990 69 D CA 1.221 55.164 54.000 -0.093 0.000 0.839 69 D CB -0.259 40.406 40.800 -0.226 0.000 0.948 69 D HN 0.520 nan 8.370 nan 0.000 0.460 70 Y N 1.301 121.630 120.300 0.048 0.000 2.165 70 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 70 Y C 2.580 178.520 175.900 0.066 0.000 1.155 70 Y CA 1.167 59.297 58.100 0.050 0.000 1.164 70 Y CB -0.386 38.088 38.460 0.023 0.000 0.978 70 Y HN -0.052 nan 8.280 nan 0.000 0.513 71 A N -0.172 122.778 122.820 0.216 0.000 1.970 71 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 71 A C 2.040 179.732 177.584 0.181 0.000 1.170 71 A CA 1.145 53.289 52.037 0.179 0.000 0.645 71 A CB -0.567 18.507 19.000 0.122 0.000 0.816 71 A HN 0.350 nan 8.150 nan 0.000 0.447 72 I N 0.767 121.399 120.570 0.102 0.000 2.315 72 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 72 I C 1.711 177.797 176.117 -0.052 0.000 1.117 72 I CA 1.213 62.534 61.300 0.035 0.000 1.404 72 I CB -1.448 36.565 38.000 0.022 0.000 1.071 72 I HN 0.299 nan 8.210 nan 0.000 0.419 73 D N 0.563 120.950 120.400 -0.022 0.000 2.116 73 D HA -0.263 4.377 4.640 -0.001 0.000 0.193 73 D C 2.137 178.405 176.300 -0.053 0.000 0.998 73 D CA 1.302 55.239 54.000 -0.106 0.000 0.836 73 D CB -0.476 40.376 40.800 0.086 0.000 0.951 73 D HN 0.323 nan 8.370 nan 0.000 0.449 74 F N 1.349 121.267 119.950 -0.052 0.000 2.126 74 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 74 F C 2.252 178.023 175.800 -0.048 0.000 1.096 74 F CA 1.048 59.031 58.000 -0.027 0.000 1.255 74 F CB -0.085 38.922 39.000 0.012 0.000 0.997 74 F HN -0.118 nan 8.300 nan 0.000 0.479 75 L N -0.900 120.285 121.223 -0.064 0.000 2.093 75 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 75 L C 2.484 179.233 176.870 -0.202 0.000 1.085 75 L CA 1.117 55.865 54.840 -0.153 0.000 0.755 75 L CB -0.933 41.110 42.059 -0.026 0.000 0.904 75 L HN 0.312 nan 8.230 nan 0.000 0.435 76 C N -0.957 118.202 119.300 -0.236 0.000 2.486 76 C HA -0.080 4.380 4.460 -0.001 0.000 0.279 76 C C 3.030 177.896 174.990 -0.206 0.000 1.302 76 C CA 1.239 60.100 59.018 -0.263 0.000 1.720 76 C CB -0.710 26.709 27.740 -0.534 0.000 2.030 76 C HN 0.648 nan 8.230 nan 0.000 0.490 77 T N -1.656 112.769 114.554 -0.216 0.000 3.010 77 T HA 0.041 4.390 4.350 -0.001 0.000 0.252 77 T C 1.430 176.050 174.700 -0.133 0.000 1.047 77 T CA 1.042 63.080 62.100 -0.103 0.000 1.140 77 T CB -0.220 68.638 68.868 -0.017 0.000 0.885 77 T HN 0.564 nan 8.240 nan 0.000 0.464 78 E N -0.407 119.636 120.200 -0.261 0.000 2.413 78 E HA 0.278 4.627 4.350 -0.001 0.000 0.203 78 E C 1.398 177.762 176.600 -0.393 0.000 0.957 78 E CA 0.070 56.271 56.400 -0.331 0.000 0.950 78 E CB 0.366 29.820 29.700 -0.411 0.000 0.957 78 E HN 0.367 nan 8.360 nan 0.000 0.497 79 I N 0.027 120.334 120.570 -0.438 0.000 3.039 79 I HA -0.035 4.135 4.170 -0.001 0.000 0.270 79 I C 0.198 176.215 176.117 -0.165 0.000 1.150 79 I CA 0.323 61.440 61.300 -0.305 0.000 1.448 79 I CB 0.364 38.167 38.000 -0.328 0.000 1.197 79 I HN 0.059 nan 8.210 nan 0.000 0.450 80 C N 2.330 121.540 119.300 -0.149 0.000 3.165 80 C HA -0.086 4.374 4.460 -0.001 0.000 0.279 80 C C -1.996 172.958 174.990 -0.061 0.000 1.188 80 C CA -1.212 57.752 59.018 -0.090 0.000 2.448 80 C CB -2.920 24.777 27.740 -0.072 0.000 1.516 80 C HN 0.270 nan 8.230 nan 0.000 0.491 81 P HA 0.342 nan 4.420 nan 0.000 0.279 81 P C 0.400 177.697 177.300 -0.006 0.000 1.276 81 P CA 0.075 63.160 63.100 -0.026 0.000 0.801 81 P CB 0.810 32.502 31.700 -0.013 0.000 1.127 82 D N -1.526 118.881 120.400 0.011 0.000 2.363 82 D HA 0.268 4.908 4.640 -0.001 0.000 0.220 82 D C 0.904 177.273 176.300 0.115 0.000 0.994 82 D CA 0.900 54.931 54.000 0.053 0.000 0.890 82 D CB -0.115 40.704 40.800 0.032 0.000 0.906 82 D HN 0.583 nan 8.370 nan 0.000 0.530 83 G N 0.043 108.896 108.800 0.089 0.000 2.519 83 G HA2 0.466 4.426 3.960 -0.001 0.000 0.292 83 G HA3 0.466 4.426 3.960 -0.001 0.000 0.292 83 G C -1.601 173.319 174.900 0.035 0.000 1.507 83 G CA -1.000 44.151 45.100 0.084 0.000 0.806 83 G HN 0.156 nan 8.290 nan 0.000 0.523 84 I N -1.770 118.805 120.570 0.008 0.000 2.646 84 I HA 0.861 5.031 4.170 -0.001 0.000 0.299 84 I C -1.014 175.053 176.117 -0.082 0.000 1.036 84 I CA -1.506 59.776 61.300 -0.031 0.000 1.074 84 I CB 2.307 40.294 38.000 -0.022 0.000 1.258 84 I HN 0.351 nan 8.210 nan 0.000 0.430 85 I N 4.181 124.642 120.570 -0.181 0.000 2.362 85 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 85 I C -0.058 175.841 176.117 -0.364 0.000 0.994 85 I CA -0.051 61.051 61.300 -0.330 0.000 1.158 85 I CB 1.754 39.422 38.000 -0.554 0.000 1.315 85 I HN 0.720 nan 8.210 nan 0.000 0.451 86 S N 2.781 118.355 115.700 -0.210 0.000 2.588 86 S HA 0.407 4.877 4.470 -0.001 0.000 0.275 86 S C 0.312 174.862 174.600 -0.083 0.000 1.130 86 S CA -0.358 57.785 58.200 -0.096 0.000 0.855 86 S CB 2.106 65.288 63.200 -0.029 0.000 1.116 86 S HN 0.623 nan 8.310 nan 0.000 0.472 87 T N 1.126 115.664 114.554 -0.027 0.000 3.051 87 T HA 0.276 4.625 4.350 -0.001 0.000 0.255 87 T C 0.631 175.299 174.700 -0.054 0.000 1.085 87 T CA 0.452 62.502 62.100 -0.084 0.000 1.109 87 T CB -0.109 68.725 68.868 -0.057 0.000 0.921 87 T HN 0.471 nan 8.240 nan 0.000 0.488 88 R N 0.205 120.696 120.500 -0.016 0.000 2.265 88 R HA 0.472 4.812 4.340 -0.001 0.000 0.319 88 R C 1.577 177.869 176.300 -0.015 0.000 1.006 88 R CA -0.126 55.971 56.100 -0.005 0.000 0.880 88 R CB 0.923 31.234 30.300 0.018 0.000 1.077 88 R HN 0.218 nan 8.270 nan 0.000 0.454 89 G N 3.086 111.876 108.800 -0.018 0.000 2.440 89 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 89 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 89 G C 0.789 175.681 174.900 -0.013 0.000 1.154 89 G CA 0.920 46.007 45.100 -0.021 0.000 0.767 89 G HN 0.719 nan 8.290 nan 0.000 0.552 90 N N 0.981 119.678 118.700 -0.006 0.000 2.166 90 N HA 0.015 4.755 4.740 -0.001 0.000 0.186 90 N C 2.394 177.904 175.510 -0.000 0.000 1.019 90 N CA 1.073 54.120 53.050 -0.005 0.000 0.856 90 N CB -0.171 38.315 38.487 -0.002 0.000 0.993 90 N HN 0.368 nan 8.380 nan 0.000 0.426 91 A N 0.949 123.772 122.820 0.004 0.000 1.930 91 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 91 A C 1.976 179.563 177.584 0.005 0.000 1.175 91 A CA 0.847 52.890 52.037 0.010 0.000 0.627 91 A CB -0.320 18.689 19.000 0.015 0.000 0.815 91 A HN 0.118 nan 8.150 nan 0.000 0.443 92 I N -0.332 120.235 120.570 -0.006 0.000 2.202 92 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 92 I C 2.612 178.729 176.117 -0.001 0.000 1.091 92 I CA 1.470 62.763 61.300 -0.011 0.000 1.368 92 I CB -1.329 36.656 38.000 -0.025 0.000 1.058 92 I HN 0.368 nan 8.210 nan 0.000 0.410 93 M N 0.258 119.856 119.600 -0.003 0.000 2.080 93 M HA -0.248 4.231 4.480 -0.001 0.000 0.260 93 M C 2.290 178.599 176.300 0.014 0.000 1.068 93 M CA 1.843 57.142 55.300 -0.002 0.000 1.109 93 M CB -0.506 32.089 32.600 -0.009 0.000 1.342 93 M HN -0.003 nan 8.290 nan 0.000 0.405 94 K N 0.561 120.977 120.400 0.027 0.000 2.148 94 K HA -0.023 4.296 4.320 -0.001 0.000 0.204 94 K C 1.843 178.531 176.600 0.146 0.000 1.050 94 K CA 1.439 57.768 56.287 0.070 0.000 0.942 94 K CB -0.345 32.190 32.500 0.057 0.000 0.724 94 K HN 0.299 nan 8.250 nan 0.000 0.446 95 A N 0.807 123.680 122.820 0.089 0.000 1.902 95 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 95 A C 1.852 179.493 177.584 0.096 0.000 1.181 95 A CA 1.774 53.865 52.037 0.089 0.000 0.623 95 A CB -0.383 18.637 19.000 0.034 0.000 0.818 95 A HN 0.304 nan 8.150 nan 0.000 0.443 96 K N -0.435 119.996 120.400 0.052 0.000 2.148 96 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 96 K C 2.221 178.828 176.600 0.012 0.000 1.050 96 K CA 1.349 57.651 56.287 0.025 0.000 0.942 96 K CB -0.164 32.338 32.500 0.003 0.000 0.724 96 K HN 0.620 nan 8.250 nan 0.000 0.446 97 Q N -0.075 119.725 119.800 -0.000 0.000 2.124 97 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 97 Q C 1.206 177.103 176.000 -0.171 0.000 0.977 97 Q CA 1.077 56.821 55.803 -0.098 0.000 0.850 97 Q CB -0.014 28.633 28.738 -0.152 0.000 0.901 97 Q HN 0.534 nan 8.270 nan 0.000 0.429 98 H N 0.650 119.713 119.070 -0.011 0.000 2.524 98 H HA 0.103 4.658 4.556 -0.001 0.000 0.280 98 H C -0.109 175.214 175.328 -0.009 0.000 1.018 98 H CA 0.175 56.218 56.048 -0.009 0.000 1.165 98 H CB 0.452 30.210 29.762 -0.007 0.000 1.411 98 H HN 0.114 nan 8.280 nan 0.000 0.569 99 K N 0.177 120.617 120.400 0.067 0.000 3.148 99 K HA -0.177 4.143 4.320 -0.001 0.000 0.267 99 K C -0.059 176.569 176.600 0.047 0.000 0.996 99 K CA 0.449 56.759 56.287 0.038 0.000 0.737 99 K CB -1.704 30.808 32.500 0.019 0.000 1.308 99 K HN 0.341 nan 8.250 nan 0.000 0.470 100 M N 0.678 120.312 119.600 0.058 0.000 2.314 100 M HA 0.266 4.746 4.480 -0.001 0.000 0.342 100 M C 0.746 177.066 176.300 0.032 0.000 1.171 100 M CA -0.809 54.517 55.300 0.044 0.000 1.098 100 M CB 1.151 33.774 32.600 0.039 0.000 1.559 100 M HN 0.265 nan 8.290 nan 0.000 0.459 101 L N 3.020 124.267 121.223 0.041 0.000 2.600 101 L HA 0.097 4.437 4.340 -0.001 0.000 0.278 101 L C 0.000 176.891 176.870 0.034 0.000 1.139 101 L CA -0.284 54.582 54.840 0.043 0.000 0.933 101 L CB 0.104 42.218 42.059 0.091 0.000 1.266 101 L HN 0.786 nan 8.230 nan 0.000 0.471 102 A N 7.517 130.345 122.820 0.014 0.000 2.366 102 A HA 0.484 4.804 4.320 -0.001 0.000 0.322 102 A C -0.168 177.408 177.584 -0.013 0.000 1.397 102 A CA -0.486 51.549 52.037 -0.003 0.000 0.984 102 A CB -0.167 18.829 19.000 -0.006 0.000 1.149 102 A HN 0.709 nan 8.150 nan 0.000 0.540 103 I N 2.127 122.682 120.570 -0.025 0.000 2.325 103 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 103 I C 0.548 176.616 176.117 -0.083 0.000 1.019 103 I CA -0.134 61.141 61.300 -0.042 0.000 1.302 103 I CB 1.264 39.237 38.000 -0.046 0.000 1.401 103 I HN 0.694 nan 8.210 nan 0.000 0.485 104 Q N 6.910 126.663 119.800 -0.078 0.000 2.296 104 Q HA 0.298 4.638 4.340 -0.001 0.000 0.257 104 Q C -0.363 175.559 176.000 -0.131 0.000 0.942 104 Q CA -0.683 55.060 55.803 -0.101 0.000 0.939 104 Q CB 1.131 29.817 28.738 -0.087 0.000 1.198 104 Q HN 0.525 nan 8.270 nan 0.000 0.429 105 R N 3.542 123.937 120.500 -0.175 0.000 2.308 105 R HA 0.390 4.730 4.340 -0.001 0.000 0.305 105 R C -1.410 174.680 176.300 -0.351 0.000 1.053 105 R CA -0.459 55.500 56.100 -0.235 0.000 0.957 105 R CB 0.589 30.750 30.300 -0.231 0.000 1.022 105 R HN 0.523 nan 8.270 nan 0.000 0.461 106 L N 5.139 126.164 121.223 -0.330 0.000 2.409 106 L HA 0.462 4.802 4.340 -0.001 0.000 0.272 106 L C -1.686 175.043 176.870 -0.235 0.000 0.980 106 L CA -0.441 54.205 54.840 -0.323 0.000 0.826 106 L CB 1.487 43.457 42.059 -0.149 0.000 1.268 106 L HN 0.444 nan 8.230 nan 0.000 0.407 107 F N 5.491 125.467 119.950 0.044 0.000 2.411 107 F HA 0.419 4.946 4.527 -0.000 0.000 0.350 107 F C 0.694 176.533 175.800 0.064 0.000 1.114 107 F CA -0.904 57.127 58.000 0.051 0.000 1.135 107 F CB 0.940 39.967 39.000 0.045 0.000 1.120 107 F HN 0.284 nan 8.300 nan 0.000 0.495 108 M N 5.108 124.859 119.600 0.251 0.000 3.690 108 M HA 0.157 4.637 4.480 -0.001 0.000 0.209 108 M C 1.030 177.420 176.300 0.150 0.000 1.403 108 M CA 0.361 55.773 55.300 0.188 0.000 1.621 108 M CB -0.838 31.852 32.600 0.149 0.000 1.056 108 M HN 0.715 nan 8.290 nan 0.000 0.593 109 I N 0.377 121.044 120.570 0.161 0.000 2.270 109 I HA -0.142 4.027 4.170 -0.001 0.000 0.239 109 I C 0.736 176.901 176.117 0.080 0.000 1.080 109 I CA 1.135 62.498 61.300 0.106 0.000 1.383 109 I CB 0.258 38.322 38.000 0.106 0.000 1.097 109 I HN 0.438 nan 8.210 nan 0.000 0.420 110 D N -2.231 118.226 120.400 0.096 0.000 2.825 110 D HA 0.077 4.716 4.640 -0.001 0.000 0.327 110 D C 0.522 176.881 176.300 0.098 0.000 1.277 110 D CA 0.091 54.133 54.000 0.071 0.000 0.950 110 D CB 0.395 41.227 40.800 0.053 0.000 1.438 110 D HN -0.047 nan 8.370 nan 0.000 0.526 111 S N -0.853 114.889 115.700 0.070 0.000 2.402 111 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 111 S C 1.888 176.569 174.600 0.135 0.000 1.021 111 S CA 1.478 59.734 58.200 0.094 0.000 0.974 111 S CB -0.566 62.659 63.200 0.043 0.000 0.800 111 S HN 0.474 nan 8.310 nan 0.000 0.484 112 S N 1.962 117.720 115.700 0.096 0.000 2.368 112 S HA 0.089 4.559 4.470 -0.001 0.000 0.224 112 S C 2.041 176.697 174.600 0.093 0.000 1.029 112 S CA 1.037 59.287 58.200 0.084 0.000 0.988 112 S CB -0.771 62.466 63.200 0.061 0.000 0.838 112 S HN 0.751 nan 8.310 nan 0.000 0.462 113 A N -0.516 122.371 122.820 0.112 0.000 2.016 113 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 113 A C 1.914 179.568 177.584 0.116 0.000 1.162 113 A CA 1.071 53.174 52.037 0.111 0.000 0.662 113 A CB -0.846 18.237 19.000 0.139 0.000 0.812 113 A HN 0.737 nan 8.150 nan 0.000 0.450 114 Y N 1.200 121.520 120.300 0.033 0.000 2.220 114 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 114 Y C 2.162 178.071 175.900 0.015 0.000 1.129 114 Y CA 1.994 60.108 58.100 0.024 0.000 1.161 114 Y CB -0.092 38.382 38.460 0.024 0.000 0.997 114 Y HN 0.314 nan 8.280 nan 0.000 0.522 115 N N 0.382 119.154 118.700 0.119 0.000 2.135 115 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 115 N C 1.690 177.183 175.510 -0.029 0.000 1.027 115 N CA 1.525 54.600 53.050 0.041 0.000 0.849 115 N CB -0.343 38.201 38.487 0.094 0.000 1.002 115 N HN 0.342 nan 8.380 nan 0.000 0.425 116 K N 0.285 120.682 120.400 -0.004 0.000 2.147 116 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 116 K C 1.988 178.555 176.600 -0.055 0.000 1.049 116 K CA 1.073 57.349 56.287 -0.018 0.000 0.936 116 K CB -0.315 32.189 32.500 0.007 0.000 0.722 116 K HN 0.205 nan 8.250 nan 0.000 0.446 117 G N 1.417 110.166 108.800 -0.085 0.000 2.552 117 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 117 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 117 G C 1.621 176.418 174.900 -0.172 0.000 1.240 117 G CA 1.477 46.497 45.100 -0.132 0.000 0.796 117 G HN 0.240 nan 8.290 nan 0.000 0.568 118 V N -0.395 119.357 119.914 -0.269 0.000 2.392 118 V HA -0.048 4.071 4.120 -0.001 0.000 0.249 118 V C 2.963 178.978 176.094 -0.131 0.000 1.059 118 V CA 2.226 64.383 62.300 -0.240 0.000 1.051 118 V CB -1.271 30.351 31.823 -0.334 0.000 0.658 118 V HN 0.469 nan 8.190 nan 0.000 0.455 119 A N 0.426 123.185 122.820 -0.101 0.000 1.902 119 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 119 A C 2.176 179.728 177.584 -0.053 0.000 1.181 119 A CA 2.144 54.145 52.037 -0.060 0.000 0.623 119 A CB -0.678 18.298 19.000 -0.040 0.000 0.818 119 A HN 0.565 nan 8.150 nan 0.000 0.443 120 L N -0.013 121.174 121.223 -0.060 0.000 2.072 120 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 120 L C 2.220 179.056 176.870 -0.057 0.000 1.079 120 L CA 1.529 56.337 54.840 -0.052 0.000 0.752 120 L CB -0.560 41.468 42.059 -0.052 0.000 0.906 120 L HN 0.436 nan 8.230 nan 0.000 0.436 121 I N -0.884 119.642 120.570 -0.074 0.000 2.208 121 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 121 I C 2.519 178.604 176.117 -0.053 0.000 1.097 121 I CA 1.333 62.591 61.300 -0.069 0.000 1.363 121 I CB -0.313 37.634 38.000 -0.087 0.000 1.051 121 I HN 0.366 nan 8.210 nan 0.000 0.413 122 Q N 1.449 121.218 119.800 -0.053 0.000 2.061 122 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 122 Q C 2.185 178.167 176.000 -0.030 0.000 0.984 122 Q CA 2.007 57.787 55.803 -0.038 0.000 0.846 122 Q CB -0.167 28.549 28.738 -0.036 0.000 0.902 122 Q HN 0.345 nan 8.270 nan 0.000 0.421 123 K N -0.750 119.631 120.400 -0.031 0.000 2.026 123 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 123 K C 1.719 178.305 176.600 -0.024 0.000 1.048 123 K CA 1.683 57.955 56.287 -0.025 0.000 0.929 123 K CB -0.015 32.471 32.500 -0.023 0.000 0.713 123 K HN 0.299 nan 8.250 nan 0.000 0.439 124 V N -2.339 117.558 119.914 -0.028 0.000 3.471 124 V HA 0.092 4.211 4.120 -0.001 0.000 0.258 124 V C -0.208 175.871 176.094 -0.026 0.000 1.192 124 V CA -0.267 62.017 62.300 -0.026 0.000 1.116 124 V CB 0.140 31.947 31.823 -0.027 0.000 0.792 124 V HN 0.284 nan 8.190 nan 0.000 0.459 125 Q N 0.822 120.605 119.800 -0.029 0.000 2.430 125 Q HA -0.116 4.223 4.340 -0.001 0.000 0.365 125 Q C -2.181 173.802 176.000 -0.028 0.000 1.399 125 Q CA 1.107 56.894 55.803 -0.027 0.000 1.050 125 Q CB -1.658 27.067 28.738 -0.022 0.000 1.201 125 Q HN 0.642 nan 8.270 nan 0.000 0.320 126 P HA 0.111 nan 4.420 nan 0.000 0.276 126 P C 0.424 177.706 177.300 -0.030 0.000 1.252 126 P CA -0.305 62.776 63.100 -0.031 0.000 0.802 126 P CB 0.742 32.419 31.700 -0.040 0.000 1.035 127 D N -0.862 119.522 120.400 -0.025 0.000 2.224 127 D HA -0.021 4.619 4.640 -0.001 0.000 0.205 127 D C 0.577 176.859 176.300 -0.031 0.000 0.965 127 D CA 1.125 55.106 54.000 -0.030 0.000 0.852 127 D CB 0.188 40.973 40.800 -0.025 0.000 0.947 127 D HN 0.287 nan 8.370 nan 0.000 0.494 128 C N 0.132 119.422 119.300 -0.016 0.000 3.311 128 C HA 0.581 5.041 4.460 -0.001 0.000 0.325 128 C C -1.672 173.305 174.990 -0.022 0.000 1.352 128 C CA -0.867 58.150 59.018 -0.003 0.000 1.308 128 C CB 1.327 29.107 27.740 0.066 0.000 1.619 128 C HN 0.178 nan 8.230 nan 0.000 0.469 129 I N 1.408 121.963 120.570 -0.026 0.000 2.498 129 I HA 0.545 4.715 4.170 -0.001 0.000 0.290 129 I C -0.537 175.555 176.117 -0.041 0.000 1.032 129 I CA -0.343 60.930 61.300 -0.045 0.000 1.073 129 I CB 1.718 39.686 38.000 -0.053 0.000 1.251 129 I HN 0.658 nan 8.210 nan 0.000 0.426 130 E N 5.418 125.582 120.200 -0.059 0.000 2.046 130 E HA 0.391 4.740 4.350 -0.001 0.000 0.279 130 E C -1.370 175.210 176.600 -0.033 0.000 0.989 130 E CA -0.806 55.567 56.400 -0.045 0.000 0.798 130 E CB 1.278 30.945 29.700 -0.055 0.000 1.086 130 E HN 0.520 nan 8.360 nan 0.000 0.399 131 L N 5.008 126.230 121.223 -0.002 0.000 2.326 131 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 131 L C -0.890 176.022 176.870 0.069 0.000 1.092 131 L CA 0.019 54.876 54.840 0.029 0.000 0.810 131 L CB 0.928 43.011 42.059 0.041 0.000 1.153 131 L HN 0.538 nan 8.230 nan 0.000 0.439 132 L N 5.795 127.091 121.223 0.122 0.000 2.422 132 L HA 0.625 4.965 4.340 -0.001 0.000 0.264 132 L C -2.248 174.727 176.870 0.176 0.000 0.984 132 L CA -1.374 53.567 54.840 0.168 0.000 0.819 132 L CB 2.091 44.311 42.059 0.268 0.000 1.330 132 L HN 0.429 nan 8.230 nan 0.000 0.410 133 P HA 0.112 nan 4.420 nan 0.000 0.273 133 P C 0.323 177.665 177.300 0.070 0.000 1.250 133 P CA -0.283 62.869 63.100 0.086 0.000 0.793 133 P CB 0.944 32.679 31.700 0.058 0.000 1.011 134 G N 0.608 109.442 108.800 0.056 0.000 2.551 134 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.216 134 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.216 134 G C 1.181 176.103 174.900 0.036 0.000 1.137 134 G CA 0.049 45.176 45.100 0.044 0.000 0.798 134 G HN 0.641 nan 8.290 nan 0.000 0.536 135 I N -1.110 119.479 120.570 0.033 0.000 3.752 135 I HA 0.421 4.591 4.170 -0.001 0.000 0.313 135 I C -0.337 175.793 176.117 0.023 0.000 1.304 135 I CA -0.162 61.153 61.300 0.025 0.000 1.171 135 I CB -0.129 37.881 38.000 0.018 0.000 1.038 135 I HN -0.100 nan 8.210 nan 0.000 0.427 136 I N 1.816 122.403 120.570 0.028 0.000 2.503 136 I HA 0.346 4.516 4.170 -0.001 0.000 0.277 136 I C -1.830 174.303 176.117 0.026 0.000 1.078 136 I CA -1.695 59.620 61.300 0.024 0.000 1.184 136 I CB 0.764 38.780 38.000 0.026 0.000 1.353 136 I HN -0.102 nan 8.210 nan 0.000 0.490 137 P HA -0.149 nan 4.420 nan 0.000 0.218 137 P C 1.431 178.745 177.300 0.023 0.000 1.149 137 P CA 1.033 64.147 63.100 0.023 0.000 0.817 137 P CB 0.381 32.093 31.700 0.020 0.000 0.785 138 E N -0.281 119.929 120.200 0.018 0.000 2.110 138 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 138 E C 1.917 178.529 176.600 0.019 0.000 0.988 138 E CA 0.875 57.284 56.400 0.015 0.000 0.804 138 E CB -0.136 29.567 29.700 0.004 0.000 0.745 138 E HN 0.148 nan 8.360 nan 0.000 0.458 139 Q N -0.024 119.789 119.800 0.023 0.000 2.230 139 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 139 Q C 2.243 178.287 176.000 0.074 0.000 0.963 139 Q CA 0.569 56.394 55.803 0.037 0.000 0.866 139 Q CB 0.108 28.869 28.738 0.038 0.000 0.931 139 Q HN 0.250 nan 8.270 nan 0.000 0.452 140 V N 0.750 120.699 119.914 0.059 0.000 2.358 140 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 140 V C 2.406 178.535 176.094 0.059 0.000 1.047 140 V CA 1.829 64.163 62.300 0.057 0.000 1.035 140 V CB -0.401 31.446 31.823 0.040 0.000 0.658 140 V HN 0.366 nan 8.190 nan 0.000 0.452 141 Q N -0.304 119.527 119.800 0.051 0.000 2.124 141 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 141 Q C 2.338 178.376 176.000 0.064 0.000 0.977 141 Q CA 1.644 57.478 55.803 0.051 0.000 0.850 141 Q CB -0.065 28.696 28.738 0.038 0.000 0.901 141 Q HN 0.533 nan 8.270 nan 0.000 0.429 142 K N -0.405 120.037 120.400 0.071 0.000 2.032 142 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 142 K C 2.060 178.736 176.600 0.127 0.000 1.048 142 K CA 1.432 57.778 56.287 0.097 0.000 0.927 142 K CB -0.033 32.531 32.500 0.106 0.000 0.712 142 K HN 0.317 nan 8.250 nan 0.000 0.441 143 M N 0.463 120.141 119.600 0.129 0.000 2.254 143 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 143 M C 2.289 178.631 176.300 0.070 0.000 1.066 143 M CA 1.618 56.978 55.300 0.101 0.000 1.123 143 M CB -0.656 31.995 32.600 0.086 0.000 1.388 143 M HN 0.300 nan 8.290 nan 0.000 0.425 144 T N -1.590 113.007 114.554 0.073 0.000 2.833 144 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 144 T C 1.078 175.896 174.700 0.196 0.000 1.054 144 T CA 0.979 63.130 62.100 0.086 0.000 1.135 144 T CB -0.282 68.631 68.868 0.076 0.000 0.869 144 T HN 0.388 nan 8.240 nan 0.000 0.466 145 Q N 0.041 119.925 119.800 0.140 0.000 2.769 145 Q HA 0.408 4.748 4.340 -0.001 0.000 0.375 145 Q C 0.538 176.586 176.000 0.080 0.000 0.996 145 Q CA -0.371 55.500 55.803 0.113 0.000 1.042 145 Q CB 0.767 29.547 28.738 0.070 0.000 1.329 145 Q HN 0.134 nan 8.270 nan 0.000 0.427 146 K N -0.369 120.081 120.400 0.083 0.000 2.705 146 K HA 0.213 4.532 4.320 -0.001 0.000 0.197 146 K C 0.339 176.966 176.600 0.045 0.000 1.624 146 K CA 0.464 56.786 56.287 0.058 0.000 1.197 146 K CB 0.941 33.477 32.500 0.061 0.000 1.603 146 K HN 0.240 nan 8.250 nan 0.000 0.597 147 L N -0.880 120.379 121.223 0.060 0.000 3.154 147 L HA 0.236 4.575 4.340 -0.001 0.000 0.280 147 L C -0.021 176.913 176.870 0.107 0.000 1.134 147 L CA 0.153 55.024 54.840 0.051 0.000 1.037 147 L CB 0.200 42.265 42.059 0.010 0.000 1.571 147 L HN 0.223 nan 8.230 nan 0.000 0.576 148 H N 0.385 119.450 119.070 -0.008 0.000 2.741 148 H HA -0.165 4.390 4.556 -0.001 0.000 0.305 148 H C -0.134 175.185 175.328 -0.014 0.000 1.169 148 H CA 0.305 56.348 56.048 -0.008 0.000 1.144 148 H CB -1.314 28.443 29.762 -0.008 0.000 1.397 148 H HN 0.182 nan 8.280 nan 0.000 0.409 149 I N 1.296 121.837 120.570 -0.049 0.000 2.365 149 I HA 0.220 4.390 4.170 -0.001 0.000 0.291 149 I C -1.589 174.455 176.117 -0.123 0.000 1.004 149 I CA -1.873 59.380 61.300 -0.079 0.000 1.311 149 I CB 1.094 39.066 38.000 -0.045 0.000 1.401 149 I HN 0.066 nan 8.210 nan 0.000 0.491 150 P HA 0.010 nan 4.420 nan 0.000 0.265 150 P C -0.838 176.427 177.300 -0.058 0.000 1.187 150 P CA -0.112 62.916 63.100 -0.120 0.000 0.766 150 P CB 0.374 32.019 31.700 -0.093 0.000 0.820 151 V N 1.636 121.522 119.914 -0.046 0.000 2.581 151 V HA 0.589 4.709 4.120 -0.001 0.000 0.303 151 V C -0.326 175.767 176.094 -0.003 0.000 1.041 151 V CA -0.716 61.572 62.300 -0.020 0.000 0.907 151 V CB 1.715 33.529 31.823 -0.015 0.000 0.994 151 V HN 0.213 nan 8.190 nan 0.000 0.442 152 I N 3.100 123.666 120.570 -0.007 0.000 2.493 152 I HA 0.804 4.974 4.170 -0.001 0.000 0.298 152 I C 0.428 176.538 176.117 -0.011 0.000 0.998 152 I CA -0.716 60.571 61.300 -0.022 0.000 1.137 152 I CB 1.505 39.465 38.000 -0.066 0.000 1.310 152 I HN 0.975 nan 8.210 nan 0.000 0.445 153 A N 3.943 126.760 122.820 -0.005 0.000 2.331 153 A HA 0.883 5.202 4.320 -0.001 0.000 0.320 153 A C 0.002 177.600 177.584 0.023 0.000 1.138 153 A CA -0.390 51.656 52.037 0.015 0.000 0.790 153 A CB 1.368 20.380 19.000 0.019 0.000 1.206 153 A HN 0.908 nan 8.150 nan 0.000 0.470 154 G N -0.073 108.754 108.800 0.044 0.000 2.612 154 G HA2 0.787 4.747 3.960 -0.001 0.000 0.298 154 G HA3 0.787 4.747 3.960 -0.001 0.000 0.298 154 G C -0.036 174.910 174.900 0.076 0.000 1.336 154 G CA -0.136 44.999 45.100 0.059 0.000 0.953 154 G HN 2.238 nan 8.290 nan 0.000 0.482 155 G N -0.763 108.082 108.800 0.074 0.000 3.190 155 G HA2 0.230 4.190 3.960 -0.001 0.000 0.686 155 G HA3 0.230 4.190 3.960 -0.001 0.000 0.686 155 G C 0.475 175.403 174.900 0.047 0.000 1.033 155 G CA -0.151 44.992 45.100 0.070 0.000 0.797 155 G HN 1.876 nan 8.290 nan 0.000 0.567 156 L N -0.073 121.169 121.223 0.032 0.000 5.044 156 L HA -0.204 4.135 4.340 -0.001 0.000 0.412 156 L C 1.131 178.006 176.870 0.008 0.000 0.971 156 L CA 0.804 55.653 54.840 0.014 0.000 1.411 156 L CB -1.607 40.460 42.059 0.014 0.000 1.884 156 L HN 0.694 nan 8.230 nan 0.000 0.631 157 I N 0.950 121.530 120.570 0.016 0.000 2.598 157 I HA -0.046 4.124 4.170 -0.001 0.000 0.284 157 I C 1.505 177.622 176.117 0.001 0.000 1.140 157 I CA 1.099 62.409 61.300 0.016 0.000 1.420 157 I CB 0.534 38.551 38.000 0.029 0.000 1.387 157 I HN 0.125 nan 8.210 nan 0.000 0.553 158 E N 2.193 122.392 120.200 -0.002 0.000 2.391 158 E HA 0.070 4.419 4.350 -0.001 0.000 0.206 158 E C 0.228 176.822 176.600 -0.010 0.000 0.851 158 E CA 0.258 56.643 56.400 -0.026 0.000 1.059 158 E CB 0.653 30.325 29.700 -0.047 0.000 1.065 158 E HN 0.801 nan 8.360 nan 0.000 0.512 159 T N -2.855 111.712 114.554 0.021 0.000 2.910 159 T HA 0.348 4.697 4.350 -0.001 0.000 0.287 159 T C 0.908 175.668 174.700 0.100 0.000 1.050 159 T CA -0.644 61.485 62.100 0.048 0.000 1.011 159 T CB 1.731 70.614 68.868 0.023 0.000 1.195 159 T HN -0.270 nan 8.240 nan 0.000 0.540 160 S N 0.078 115.851 115.700 0.121 0.000 2.383 160 S HA -0.083 4.387 4.470 -0.001 0.000 0.227 160 S C 1.857 176.563 174.600 0.177 0.000 1.026 160 S CA 1.485 59.801 58.200 0.194 0.000 0.981 160 S CB -0.538 62.714 63.200 0.086 0.000 0.818 160 S HN 0.824 nan 8.310 nan 0.000 0.472 161 E N 1.471 121.731 120.200 0.099 0.000 2.058 161 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 161 E C 2.249 178.887 176.600 0.064 0.000 0.997 161 E CA 1.236 57.681 56.400 0.073 0.000 0.801 161 E CB -0.238 29.489 29.700 0.046 0.000 0.746 161 E HN 0.534 nan 8.360 nan 0.000 0.450 162 Q N 0.058 119.891 119.800 0.056 0.000 2.124 162 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 162 Q C 2.287 178.310 176.000 0.038 0.000 0.977 162 Q CA 1.407 57.234 55.803 0.041 0.000 0.850 162 Q CB -0.074 28.683 28.738 0.033 0.000 0.901 162 Q HN 0.173 nan 8.270 nan 0.000 0.429 163 V N 1.705 121.650 119.914 0.052 0.000 2.261 163 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 163 V C 1.788 177.876 176.094 -0.010 0.000 1.047 163 V CA 1.905 64.212 62.300 0.012 0.000 1.015 163 V CB -0.636 31.183 31.823 -0.005 0.000 0.642 163 V HN 0.395 nan 8.190 nan 0.000 0.446 164 N N 0.100 118.818 118.700 0.030 0.000 2.084 164 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 164 N C 1.950 177.475 175.510 0.025 0.000 1.030 164 N CA 1.499 54.568 53.050 0.032 0.000 0.849 164 N CB -0.407 38.132 38.487 0.087 0.000 1.012 164 N HN 0.585 nan 8.380 nan 0.000 0.423 165 Q N 0.050 119.868 119.800 0.031 0.000 2.124 165 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 165 Q C 1.980 177.992 176.000 0.020 0.000 0.977 165 Q CA 0.861 56.679 55.803 0.025 0.000 0.850 165 Q CB -0.032 28.722 28.738 0.026 0.000 0.901 165 Q HN 0.138 nan 8.270 nan 0.000 0.429 166 V N 0.235 120.158 119.914 0.016 0.000 2.788 166 V HA -0.124 3.996 4.120 -0.001 0.000 0.251 166 V C 1.785 177.884 176.094 0.008 0.000 1.068 166 V CA 0.866 63.175 62.300 0.014 0.000 1.090 166 V CB -0.055 31.777 31.823 0.016 0.000 0.710 166 V HN 0.316 nan 8.190 nan 0.000 0.467 167 I N 0.439 121.009 120.570 -0.000 0.000 2.252 167 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 167 I C 2.631 178.752 176.117 0.006 0.000 1.102 167 I CA 1.373 62.670 61.300 -0.005 0.000 1.385 167 I CB -0.514 37.472 38.000 -0.024 0.000 1.064 167 I HN 0.344 nan 8.210 nan 0.000 0.414 168 A N -0.069 122.758 122.820 0.012 0.000 2.024 168 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 168 A C 2.299 179.896 177.584 0.021 0.000 1.164 168 A CA 1.977 54.025 52.037 0.018 0.000 0.643 168 A CB -0.542 18.470 19.000 0.021 0.000 0.806 168 A HN 0.416 nan 8.150 nan 0.000 0.451 169 S N -1.681 114.031 115.700 0.021 0.000 2.603 169 S HA 0.365 4.834 4.470 -0.001 0.000 0.220 169 S C 1.274 175.891 174.600 0.028 0.000 0.967 169 S CA 0.764 58.979 58.200 0.025 0.000 0.920 169 S CB 0.145 63.360 63.200 0.025 0.000 0.773 169 S HN 1.608 nan 8.310 nan 0.000 0.529 170 G N 0.903 109.716 108.800 0.021 0.000 2.154 170 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.186 170 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.186 170 G C 0.037 174.934 174.900 -0.004 0.000 1.000 170 G CA -0.352 44.757 45.100 0.015 0.000 0.664 170 G HN 0.752 nan 8.290 nan 0.000 0.513 171 A N 0.481 123.301 122.820 -0.000 0.000 2.409 171 A HA 0.693 5.012 4.320 -0.001 0.000 0.267 171 A C 1.562 179.142 177.584 -0.006 0.000 1.127 171 A CA 0.150 52.184 52.037 -0.005 0.000 0.795 171 A CB 0.022 19.021 19.000 -0.002 0.000 1.061 171 A HN 1.330 nan 8.150 nan 0.000 0.502 172 I N -0.024 120.546 120.570 -0.001 0.000 2.716 172 I HA 0.441 4.610 4.170 -0.001 0.000 0.259 172 I C 0.791 176.927 176.117 0.031 0.000 1.172 172 I CA 0.974 62.283 61.300 0.014 0.000 1.478 172 I CB -0.089 37.923 38.000 0.020 0.000 1.104 172 I HN 0.567 nan 8.210 nan 0.000 0.439 173 A N 0.135 122.965 122.820 0.016 0.000 2.599 173 A HA 0.778 5.098 4.320 -0.001 0.000 0.290 173 A C -1.302 176.258 177.584 -0.041 0.000 1.101 173 A CA -0.504 51.522 52.037 -0.019 0.000 0.674 173 A CB 1.572 20.547 19.000 -0.042 0.000 1.277 173 A HN -0.077 nan 8.150 nan 0.000 0.419 174 V N 1.738 121.625 119.914 -0.046 0.000 2.483 174 V HA 0.552 4.671 4.120 -0.001 0.000 0.297 174 V C 0.162 176.249 176.094 -0.011 0.000 1.027 174 V CA -0.136 62.151 62.300 -0.022 0.000 0.855 174 V CB 1.695 33.512 31.823 -0.009 0.000 0.995 174 V HN 1.118 nan 8.190 nan 0.000 0.424 175 T N 0.973 115.522 114.554 -0.009 0.000 2.856 175 T HA 0.638 4.988 4.350 -0.001 0.000 0.292 175 T C -0.084 174.663 174.700 0.079 0.000 0.980 175 T CA -0.482 61.632 62.100 0.023 0.000 1.091 175 T CB 1.579 70.448 68.868 0.001 0.000 0.936 175 T HN 0.757 nan 8.240 nan 0.000 0.503 176 T N 0.150 114.794 114.554 0.149 0.000 2.942 176 T HA 0.457 4.806 4.350 -0.001 0.000 0.327 176 T C 0.528 175.387 174.700 0.266 0.000 1.360 176 T CA -0.221 61.972 62.100 0.155 0.000 1.055 176 T CB 1.372 70.296 68.868 0.093 0.000 1.261 176 T HN 0.792 nan 8.240 nan 0.000 0.485 177 S N 2.919 118.711 115.700 0.153 0.000 2.557 177 S HA 0.216 4.686 4.470 -0.001 0.000 0.223 177 S C 0.532 174.922 174.600 -0.350 0.000 0.969 177 S CA -0.509 57.788 58.200 0.161 0.000 0.927 177 S CB -0.278 63.117 63.200 0.325 0.000 0.806 177 S HN 0.698 nan 8.310 nan 0.000 0.489 178 N N 2.116 120.584 118.700 -0.386 0.000 2.416 178 N HA 0.116 4.856 4.740 -0.001 0.000 0.265 178 N C 0.654 175.624 175.510 -0.900 0.000 1.195 178 N CA 0.101 52.876 53.050 -0.457 0.000 0.943 178 N CB 0.813 39.175 38.487 -0.210 0.000 1.115 178 N HN 0.343 nan 8.380 nan 0.000 0.481 179 K N 2.304 122.221 120.400 -0.804 0.000 2.148 179 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 179 K C 1.865 178.292 176.600 -0.288 0.000 1.050 179 K CA 0.808 56.636 56.287 -0.766 0.000 0.942 179 K CB -0.116 32.184 32.500 -0.334 0.000 0.724 179 K HN 0.571 nan 8.250 nan 0.000 0.446 180 H N 0.716 119.639 119.070 -0.245 0.000 2.352 180 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 180 H C 0.773 176.071 175.328 -0.050 0.000 1.097 180 H CA 1.579 57.564 56.048 -0.104 0.000 1.311 180 H CB 0.250 29.960 29.762 -0.088 0.000 1.377 180 H HN 0.081 nan 8.280 nan 0.000 0.504 181 L N -2.070 119.152 121.223 -0.001 0.000 3.034 181 L HA 0.194 4.534 4.340 -0.001 0.000 0.245 181 L C 0.969 177.936 176.870 0.161 0.000 1.295 181 L CA -0.408 54.468 54.840 0.059 0.000 1.068 181 L CB -0.464 41.685 42.059 0.150 0.000 1.426 181 L HN 0.066 nan 8.230 nan 0.000 0.531 182 W N 0.709 122.028 121.300 0.032 0.000 2.576 182 W HA 0.168 4.828 4.660 -0.000 0.000 0.275 182 W C 1.498 178.026 176.519 0.016 0.000 1.241 182 W CA 0.368 57.732 57.345 0.031 0.000 1.328 182 W CB 0.077 29.555 29.460 0.030 0.000 1.092 182 W HN 0.424 nan 8.180 nan 0.000 0.586 183 E N -0.716 119.604 120.200 0.201 0.000 2.451 183 E HA 0.123 4.473 4.350 -0.001 0.000 0.194 183 E C 1.960 178.577 176.600 0.030 0.000 1.027 183 E CA -0.009 56.445 56.400 0.090 0.000 0.914 183 E CB 0.247 29.975 29.700 0.046 0.000 1.054 183 E HN 0.091 nan 8.360 nan 0.000 0.461 184 G N 0.697 109.528 108.800 0.052 0.000 2.556 184 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.215 184 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.215 184 G C 0.577 175.459 174.900 -0.029 0.000 1.258 184 G CA 0.480 45.580 45.100 0.000 0.000 0.811 184 G HN 0.219 nan 8.290 nan 0.000 0.557 185 H N 0.000 119.102 119.070 0.053 0.000 2.539 185 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 185 H CA 0.000 56.076 56.048 0.047 0.000 1.023 185 H CB 0.000 29.794 29.762 0.054 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496