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 1bs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 3.251 123.183 119.914 0.031 0.000 2.408 2 V HA 0.290 4.410 4.120 0.000 0.000 0.267 2 V C 0.159 176.262 176.094 0.015 0.000 1.047 2 V CA -0.367 61.951 62.300 0.030 0.000 0.937 2 V CB 0.283 32.127 31.823 0.035 0.000 0.999 2 V HN 0.705 nan 8.190 nan 0.000 0.472 3 L N 4.183 125.410 121.223 0.006 0.000 2.417 3 L HA 0.319 4.659 4.340 0.000 0.000 0.268 3 L C 0.693 177.560 176.870 -0.006 0.000 1.158 3 L CA -0.013 54.822 54.840 -0.007 0.000 0.819 3 L CB 0.544 42.590 42.059 -0.023 0.000 1.112 3 L HN 0.624 nan 8.230 nan 0.000 0.458 4 Q N 1.621 121.413 119.800 -0.013 0.000 2.304 4 Q HA 0.235 4.575 4.340 0.000 0.000 0.260 4 Q C -1.125 174.866 176.000 -0.015 0.000 0.965 4 Q CA -0.469 55.325 55.803 -0.016 0.000 0.898 4 Q CB 1.414 30.134 28.738 -0.030 0.000 1.196 4 Q HN 0.403 nan 8.270 nan 0.000 0.402 5 V N 6.053 125.973 119.914 0.010 0.000 2.432 5 V HA 0.219 4.339 4.120 0.000 0.000 0.275 5 V C 0.368 176.500 176.094 0.063 0.000 1.043 5 V CA -0.436 61.892 62.300 0.046 0.000 0.925 5 V CB 0.991 32.879 31.823 0.108 0.000 0.985 5 V HN 0.707 nan 8.190 nan 0.000 0.466 6 L N 5.583 126.841 121.223 0.057 0.000 2.439 6 L HA 0.421 4.761 4.340 0.000 0.000 0.269 6 L C 0.275 177.294 176.870 0.248 0.000 1.179 6 L CA -0.102 54.775 54.840 0.061 0.000 0.828 6 L CB 0.086 42.170 42.059 0.042 0.000 1.106 6 L HN 0.648 nan 8.230 nan 0.000 0.467 7 H N 1.499 120.573 119.070 0.006 0.000 2.710 7 H HA 0.469 5.025 4.556 0.000 0.000 0.361 7 H C -0.271 175.060 175.328 0.005 0.000 1.175 7 H CA -1.220 54.834 56.048 0.011 0.000 1.206 7 H CB 2.314 32.084 29.762 0.013 0.000 1.750 7 H HN 0.526 nan 8.280 nan 0.000 0.553 8 I N 0.650 121.295 120.570 0.125 0.000 2.692 8 I HA 0.153 4.323 4.170 0.000 0.000 0.284 8 I C -2.038 174.116 176.117 0.061 0.000 1.159 8 I CA -1.598 59.734 61.300 0.054 0.000 1.423 8 I CB 0.563 38.561 38.000 -0.003 0.000 1.380 8 I HN 0.453 nan 8.210 nan 0.000 0.580 9 P HA 0.149 nan 4.420 nan 0.000 0.270 9 P C -0.452 176.856 177.300 0.013 0.000 1.754 9 P CA -0.187 62.921 63.100 0.013 0.000 1.202 9 P CB 0.008 31.708 31.700 0.001 0.000 1.592 10 D N 1.628 122.044 120.400 0.027 0.000 2.581 10 D HA -0.083 4.557 4.640 0.000 0.000 0.238 10 D C 1.090 177.399 176.300 0.015 0.000 1.145 10 D CA 0.601 54.614 54.000 0.022 0.000 0.866 10 D CB 0.882 41.701 40.800 0.033 0.000 1.151 10 D HN 0.203 nan 8.370 nan 0.000 0.500 11 E N 3.346 123.548 120.200 0.003 0.000 2.268 11 E HA -0.159 4.191 4.350 0.000 0.000 0.195 11 E C 1.525 178.119 176.600 -0.009 0.000 0.995 11 E CA 0.534 56.929 56.400 -0.008 0.000 0.836 11 E CB 0.228 29.917 29.700 -0.018 0.000 0.763 11 E HN 0.477 nan 8.360 nan 0.000 0.491 12 R N 0.175 120.681 120.500 0.010 0.000 2.276 12 R HA -0.015 4.325 4.340 0.000 0.000 0.203 12 R C 1.734 178.086 176.300 0.087 0.000 1.017 12 R CA 0.139 56.252 56.100 0.023 0.000 1.010 12 R CB 0.020 30.369 30.300 0.082 0.000 0.900 12 R HN 0.047 nan 8.270 nan 0.000 0.469 13 L N 0.960 122.224 121.223 0.069 0.000 2.456 13 L HA -0.101 4.239 4.340 0.000 0.000 0.224 13 L C 1.544 178.453 176.870 0.065 0.000 1.148 13 L CA 1.568 56.457 54.840 0.081 0.000 0.825 13 L CB -0.349 41.749 42.059 0.064 0.000 0.937 13 L HN 0.103 nan 8.230 nan 0.000 0.450 14 R N -0.588 119.925 120.500 0.022 0.000 2.468 14 R HA 0.163 4.503 4.340 0.000 0.000 0.280 14 R C 0.165 176.452 176.300 -0.023 0.000 0.963 14 R CA -0.180 55.918 56.100 -0.003 0.000 1.083 14 R CB 0.244 30.530 30.300 -0.023 0.000 1.200 14 R HN 0.235 nan 8.270 nan 0.000 0.541 15 K N 1.453 121.831 120.400 -0.037 0.000 2.249 15 K HA 0.245 4.565 4.320 0.000 0.000 0.280 15 K C -0.123 176.471 176.600 -0.010 0.000 1.033 15 K CA -0.316 55.909 56.287 -0.103 0.000 0.946 15 K CB 1.927 34.198 32.500 -0.383 0.000 1.005 15 K HN -0.215 nan 8.250 nan 0.000 0.469 16 V N 2.939 122.841 119.914 -0.020 0.000 2.530 16 V HA 0.169 4.289 4.120 0.000 0.000 0.282 16 V C 0.387 176.508 176.094 0.044 0.000 1.048 16 V CA -0.510 61.800 62.300 0.017 0.000 0.997 16 V CB 1.022 32.845 31.823 -0.001 0.000 0.987 16 V HN 0.890 nan 8.190 nan 0.000 0.477 17 A N 5.720 128.585 122.820 0.075 0.000 2.322 17 A HA 0.550 4.870 4.320 0.000 0.000 0.269 17 A C 0.133 177.748 177.584 0.052 0.000 1.094 17 A CA -0.530 51.562 52.037 0.092 0.000 0.807 17 A CB 0.384 19.432 19.000 0.080 0.000 1.047 17 A HN 0.842 nan 8.150 nan 0.000 0.487 18 K N 1.924 122.355 120.400 0.051 0.000 2.098 18 K HA 0.443 4.763 4.320 0.000 0.000 0.258 18 K C -2.562 174.052 176.600 0.022 0.000 0.973 18 K CA -1.777 54.527 56.287 0.030 0.000 0.898 18 K CB 0.928 33.446 32.500 0.029 0.000 1.057 18 K HN 0.491 nan 8.250 nan 0.000 0.447 19 P HA -0.007 nan 4.420 nan 0.000 0.272 19 P C -0.339 176.967 177.300 0.009 0.000 1.223 19 P CA -0.334 62.772 63.100 0.009 0.000 0.784 19 P CB 0.517 32.220 31.700 0.004 0.000 0.923 20 V N 3.166 123.084 119.914 0.007 0.000 2.479 20 V HA -0.041 4.079 4.120 0.000 0.000 0.281 20 V C 1.810 177.909 176.094 0.009 0.000 1.031 20 V CA 0.759 63.064 62.300 0.008 0.000 1.038 20 V CB -0.015 31.812 31.823 0.008 0.000 0.981 20 V HN 0.558 nan 8.190 nan 0.000 0.478 21 E N 2.766 122.972 120.200 0.009 0.000 2.112 21 E HA 0.007 4.357 4.350 0.000 0.000 0.190 21 E C 0.786 177.392 176.600 0.010 0.000 0.979 21 E CA 0.777 57.182 56.400 0.009 0.000 0.814 21 E CB 0.336 30.041 29.700 0.008 0.000 0.762 21 E HN 0.781 nan 8.360 nan 0.000 0.460 22 E N -0.376 119.831 120.200 0.012 0.000 2.311 22 E HA 0.219 4.569 4.350 0.000 0.000 0.281 22 E C -1.525 175.084 176.600 0.016 0.000 0.905 22 E CA -0.426 55.982 56.400 0.014 0.000 0.778 22 E CB 1.680 31.388 29.700 0.012 0.000 1.240 22 E HN -0.190 nan 8.360 nan 0.000 0.410 23 V N 5.610 125.536 119.914 0.020 0.000 2.356 23 V HA 0.212 4.332 4.120 0.000 0.000 0.258 23 V C -0.090 176.017 176.094 0.023 0.000 1.065 23 V CA -0.150 62.164 62.300 0.024 0.000 0.935 23 V CB -0.270 31.573 31.823 0.033 0.000 1.061 23 V HN 0.629 nan 8.190 nan 0.000 0.484 24 N N 4.360 123.072 118.700 0.020 0.000 3.283 24 N HA 0.594 5.334 4.740 0.000 0.000 0.338 24 N C 0.842 176.364 175.510 0.019 0.000 1.517 24 N CA -0.234 52.827 53.050 0.019 0.000 0.733 24 N CB 1.026 39.522 38.487 0.015 0.000 1.797 24 N HN 0.238 nan 8.380 nan 0.000 0.637 25 A N -0.764 122.067 122.820 0.018 0.000 2.070 25 A HA -0.096 4.224 4.320 0.000 0.000 0.220 25 A C 1.537 179.131 177.584 0.017 0.000 1.159 25 A CA 1.113 53.161 52.037 0.018 0.000 0.656 25 A CB -0.671 18.339 19.000 0.016 0.000 0.800 25 A HN 0.630 nan 8.150 nan 0.000 0.453 26 E N -0.115 120.093 120.200 0.013 0.000 2.107 26 E HA -0.094 4.256 4.350 0.000 0.000 0.191 26 E C 1.951 178.556 176.600 0.010 0.000 0.982 26 E CA 0.613 57.019 56.400 0.010 0.000 0.809 26 E CB -0.284 29.421 29.700 0.008 0.000 0.756 26 E HN 0.516 nan 8.360 nan 0.000 0.459 27 I N 1.470 122.047 120.570 0.011 0.000 2.179 27 I HA -0.253 3.917 4.170 0.000 0.000 0.242 27 I C 2.302 178.428 176.117 0.016 0.000 1.088 27 I CA 1.368 62.674 61.300 0.010 0.000 1.357 27 I CB -1.056 36.952 38.000 0.014 0.000 1.051 27 I HN 0.152 nan 8.210 nan 0.000 0.409 28 Q N -0.307 119.508 119.800 0.026 0.000 2.224 28 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 28 Q C 2.329 178.354 176.000 0.042 0.000 0.970 28 Q CA 0.952 56.778 55.803 0.039 0.000 0.865 28 Q CB -0.093 28.669 28.738 0.040 0.000 0.922 28 Q HN 0.400 nan 8.270 nan 0.000 0.445 29 R N 0.737 121.255 120.500 0.030 0.000 2.090 29 R HA -0.094 4.246 4.340 0.000 0.000 0.228 29 R C 1.989 178.303 176.300 0.023 0.000 1.110 29 R CA 0.942 57.059 56.100 0.030 0.000 0.973 29 R CB -0.114 30.198 30.300 0.021 0.000 0.869 29 R HN 0.217 nan 8.270 nan 0.000 0.440 30 I N 0.571 121.146 120.570 0.007 0.000 2.208 30 I HA -0.288 3.882 4.170 0.000 0.000 0.245 30 I C 2.264 178.369 176.117 -0.020 0.000 1.097 30 I CA 1.133 62.425 61.300 -0.013 0.000 1.363 30 I CB -0.205 37.779 38.000 -0.026 0.000 1.051 30 I HN 0.038 nan 8.210 nan 0.000 0.413 31 V N 0.702 120.613 119.914 -0.005 0.000 2.255 31 V HA -0.333 3.788 4.120 0.000 0.000 0.247 31 V C 2.159 178.297 176.094 0.073 0.000 1.051 31 V CA 2.129 64.422 62.300 -0.012 0.000 1.018 31 V CB -0.673 31.177 31.823 0.045 0.000 0.641 31 V HN 0.420 nan 8.190 nan 0.000 0.445 32 D N 0.084 120.561 120.400 0.128 0.000 2.123 32 D HA -0.187 4.453 4.640 0.000 0.000 0.196 32 D C 1.860 178.247 176.300 0.146 0.000 0.992 32 D CA 1.856 55.961 54.000 0.175 0.000 0.833 32 D CB -0.318 40.548 40.800 0.111 0.000 0.954 32 D HN 0.550 nan 8.370 nan 0.000 0.455 33 D N -0.675 119.768 120.400 0.073 0.000 2.234 33 D HA 0.010 4.650 4.640 0.000 0.000 0.205 33 D C 2.067 178.381 176.300 0.025 0.000 0.962 33 D CA 0.378 54.408 54.000 0.049 0.000 0.855 33 D CB 0.073 40.885 40.800 0.021 0.000 0.951 33 D HN 0.150 nan 8.370 nan 0.000 0.500 34 M N -0.674 118.914 119.600 -0.020 0.000 2.156 34 M HA -0.059 4.421 4.480 0.000 0.000 0.264 34 M C 1.320 177.550 176.300 -0.116 0.000 1.067 34 M CA 0.961 56.199 55.300 -0.104 0.000 1.131 34 M CB -0.018 32.466 32.600 -0.194 0.000 1.368 34 M HN 0.020 nan 8.290 nan 0.000 0.416 35 F N 1.045 120.941 119.950 -0.089 0.000 2.102 35 F HA -0.202 4.325 4.527 0.000 0.000 0.298 35 F C 2.392 178.127 175.800 -0.109 0.000 1.105 35 F CA 1.520 59.413 58.000 -0.177 0.000 1.239 35 F CB -0.666 38.301 39.000 -0.055 0.000 0.991 35 F HN 0.187 nan 8.300 nan 0.000 0.474 36 E N -0.624 119.720 120.200 0.239 0.000 2.070 36 E HA -0.216 4.134 4.350 0.000 0.000 0.197 36 E C 2.107 178.787 176.600 0.135 0.000 1.004 36 E CA 2.075 58.597 56.400 0.203 0.000 0.805 36 E CB -0.255 29.526 29.700 0.137 0.000 0.744 36 E HN 0.332 nan 8.360 nan 0.000 0.451 37 T N 1.126 115.718 114.554 0.063 0.000 2.777 37 T HA -0.169 4.181 4.350 0.000 0.000 0.266 37 T C 1.808 176.519 174.700 0.019 0.000 1.040 37 T CA 1.204 63.324 62.100 0.033 0.000 1.141 37 T CB -0.146 68.721 68.868 -0.001 0.000 0.868 37 T HN 0.195 nan 8.240 nan 0.000 0.444 38 M N -0.023 119.550 119.600 -0.044 0.000 2.086 38 M HA -0.141 4.339 4.480 0.000 0.000 0.261 38 M C 1.876 178.168 176.300 -0.014 0.000 1.067 38 M CA 1.803 57.047 55.300 -0.094 0.000 1.116 38 M CB -0.245 32.213 32.600 -0.236 0.000 1.348 38 M HN 0.211 nan 8.290 nan 0.000 0.407 39 Y N 0.231 120.588 120.300 0.096 0.000 2.274 39 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 39 Y C 2.657 178.585 175.900 0.047 0.000 1.145 39 Y CA 1.202 59.344 58.100 0.070 0.000 1.203 39 Y CB -1.322 37.179 38.460 0.068 0.000 0.984 39 Y HN 0.377 nan 8.280 nan 0.000 0.533 40 A N -0.144 122.793 122.820 0.196 0.000 1.930 40 A HA -0.107 4.213 4.320 0.000 0.000 0.217 40 A C 1.889 179.529 177.584 0.093 0.000 1.175 40 A CA 1.559 53.668 52.037 0.121 0.000 0.627 40 A CB -0.259 18.796 19.000 0.092 0.000 0.815 40 A HN 0.263 nan 8.150 nan 0.000 0.443 41 E N -0.099 120.152 120.200 0.085 0.000 2.479 41 E HA 0.046 4.396 4.350 0.000 0.000 0.193 41 E C -0.409 176.230 176.600 0.065 0.000 1.049 41 E CA 0.103 56.543 56.400 0.066 0.000 0.870 41 E CB -0.025 29.706 29.700 0.052 0.000 0.944 41 E HN 0.581 nan 8.360 nan 0.000 0.492 42 E N -0.023 120.231 120.200 0.090 0.000 2.340 42 E HA -0.154 4.196 4.350 0.000 0.000 0.240 42 E C 0.301 176.941 176.600 0.066 0.000 1.154 42 E CA 0.876 57.331 56.400 0.092 0.000 0.717 42 E CB -1.676 28.063 29.700 0.066 0.000 1.250 42 E HN 0.286 nan 8.360 nan 0.000 0.386 43 G N 0.147 108.979 108.800 0.053 0.000 2.491 43 G HA2 0.603 4.563 3.960 0.000 0.000 0.327 43 G HA3 0.603 4.563 3.960 0.000 0.000 0.327 43 G C 1.013 175.925 174.900 0.019 0.000 1.189 43 G CA -0.309 44.801 45.100 0.017 0.000 0.956 43 G HN 0.203 nan 8.290 nan 0.000 0.491 44 I N -2.226 118.342 120.570 -0.003 0.000 3.968 44 I HA 0.507 4.677 4.170 0.000 0.000 0.328 44 I C 0.721 176.828 176.117 -0.016 0.000 1.290 44 I CA -0.237 61.069 61.300 0.010 0.000 1.163 44 I CB 0.522 38.528 38.000 0.010 0.000 1.024 44 I HN 0.484 nan 8.210 nan 0.000 0.413 45 G N 1.530 110.305 108.800 -0.042 0.000 2.718 45 G HA2 0.651 4.611 3.960 0.000 0.000 0.295 45 G HA3 0.651 4.611 3.960 0.000 0.000 0.295 45 G C -2.213 172.663 174.900 -0.040 0.000 1.421 45 G CA -0.540 44.535 45.100 -0.041 0.000 0.902 45 G HN 0.053 nan 8.290 nan 0.000 0.501 46 L N 0.863 122.046 121.223 -0.067 0.000 2.526 46 L HA 0.841 5.181 4.340 0.000 0.000 0.263 46 L C -0.174 176.649 176.870 -0.080 0.000 0.943 46 L CA -0.477 54.317 54.840 -0.078 0.000 0.859 46 L CB 1.862 43.840 42.059 -0.135 0.000 1.313 46 L HN 1.090 nan 8.230 nan 0.000 0.406 47 A N 3.277 126.056 122.820 -0.068 0.000 2.303 47 A HA 0.748 5.068 4.320 0.000 0.000 0.317 47 A C 1.061 178.572 177.584 -0.121 0.000 1.149 47 A CA 0.041 52.043 52.037 -0.059 0.000 0.822 47 A CB 1.267 20.281 19.000 0.024 0.000 1.131 47 A HN 1.287 nan 8.150 nan 0.000 0.493 48 A N 1.181 123.940 122.820 -0.103 0.000 1.978 48 A HA -0.110 4.210 4.320 0.000 0.000 0.220 48 A C 2.186 179.660 177.584 -0.184 0.000 1.170 48 A CA 2.624 54.581 52.037 -0.133 0.000 0.636 48 A CB -0.968 17.965 19.000 -0.113 0.000 0.810 48 A HN 1.413 nan 8.150 nan 0.000 0.448 49 T N -1.279 113.183 114.554 -0.154 0.000 3.035 49 T HA -0.114 4.237 4.350 0.000 0.000 0.268 49 T C 1.686 176.300 174.700 -0.144 0.000 1.109 49 T CA 1.449 63.443 62.100 -0.177 0.000 1.119 49 T CB -0.414 68.477 68.868 0.038 0.000 0.900 49 T HN 0.662 nan 8.240 nan 0.000 0.503 50 Q N 0.755 120.441 119.800 -0.189 0.000 2.369 50 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 50 Q C 1.807 177.745 176.000 -0.102 0.000 0.963 50 Q CA 1.125 56.829 55.803 -0.166 0.000 0.894 50 Q CB -0.033 28.555 28.738 -0.251 0.000 0.965 50 Q HN 0.670 nan 8.270 nan 0.000 0.475 51 V N -2.827 117.009 119.914 -0.130 0.000 3.099 51 V HA 0.215 4.335 4.120 0.000 0.000 0.356 51 V C -0.185 175.827 176.094 -0.137 0.000 1.364 51 V CA 0.000 62.237 62.300 -0.106 0.000 1.229 51 V CB -0.055 31.712 31.823 -0.094 0.000 1.227 51 V HN 0.135 nan 8.190 nan 0.000 0.493 52 D N 0.503 120.790 120.400 -0.187 0.000 2.945 52 D HA -0.214 4.426 4.640 0.000 0.000 0.225 52 D C -0.246 175.810 176.300 -0.406 0.000 1.158 52 D CA 1.106 54.971 54.000 -0.225 0.000 0.805 52 D CB -1.279 39.505 40.800 -0.027 0.000 1.098 52 D HN 0.714 nan 8.370 nan 0.000 0.426 53 I N 1.103 121.362 120.570 -0.518 0.000 2.382 53 I HA 0.162 4.332 4.170 0.000 0.000 0.285 53 I C 0.239 176.058 176.117 -0.497 0.000 1.007 53 I CA -0.739 60.332 61.300 -0.382 0.000 1.142 53 I CB 1.479 39.367 38.000 -0.186 0.000 1.289 53 I HN -0.011 nan 8.210 nan 0.000 0.453 54 H N 6.545 125.608 119.070 -0.013 0.000 2.483 54 H HA 0.383 4.939 4.556 0.000 0.000 0.224 54 H C -0.532 174.792 175.328 -0.007 0.000 1.690 54 H CA -0.105 55.938 56.048 -0.009 0.000 1.217 54 H CB 0.275 30.032 29.762 -0.008 0.000 1.619 54 H HN 0.566 nan 8.280 nan 0.000 0.528 55 Q N 0.562 120.365 119.800 0.004 0.000 2.433 55 Q HA 0.408 4.748 4.340 0.000 0.000 0.279 55 Q C 0.055 176.056 176.000 0.001 0.000 1.105 55 Q CA -1.086 54.723 55.803 0.009 0.000 0.815 55 Q CB 2.556 31.288 28.738 -0.008 0.000 1.403 55 Q HN 0.362 nan 8.270 nan 0.000 0.435 56 R N 1.391 121.895 120.500 0.007 0.000 3.710 56 R HA 0.321 4.661 4.340 0.000 0.000 0.201 56 R C -0.479 175.818 176.300 -0.005 0.000 1.641 56 R CA 0.234 56.337 56.100 0.005 0.000 1.390 56 R CB -0.566 29.738 30.300 0.008 0.000 1.341 56 R HN 0.356 nan 8.270 nan 0.000 0.728 57 I N 2.744 123.302 120.570 -0.019 0.000 2.498 57 I HA 0.413 4.583 4.170 0.000 0.000 0.290 57 I C -0.239 175.849 176.117 -0.048 0.000 1.032 57 I CA -0.816 60.464 61.300 -0.033 0.000 1.073 57 I CB 2.030 40.000 38.000 -0.050 0.000 1.251 57 I HN 0.207 nan 8.210 nan 0.000 0.426 58 I N 6.496 127.038 120.570 -0.046 0.000 2.509 58 I HA 0.463 4.633 4.170 0.000 0.000 0.293 58 I C -0.457 175.577 176.117 -0.137 0.000 1.020 58 I CA -1.076 60.187 61.300 -0.062 0.000 1.088 58 I CB 2.223 40.222 38.000 -0.001 0.000 1.267 58 I HN 0.272 nan 8.210 nan 0.000 0.430 59 V N 4.734 124.494 119.914 -0.256 0.000 2.513 59 V HA 0.720 4.840 4.120 0.000 0.000 0.299 59 V C -0.608 175.328 176.094 -0.263 0.000 1.035 59 V CA -0.432 61.588 62.300 -0.466 0.000 0.889 59 V CB 1.839 32.965 31.823 -1.161 0.000 0.988 59 V HN 0.616 nan 8.190 nan 0.000 0.440 60 I N 3.058 123.574 120.570 -0.090 0.000 2.769 60 I HA 0.676 4.846 4.170 0.000 0.000 0.298 60 I C -1.577 174.658 176.117 0.196 0.000 1.128 60 I CA -0.240 61.081 61.300 0.036 0.000 1.031 60 I CB 2.440 40.474 38.000 0.056 0.000 1.235 60 I HN 0.824 nan 8.210 nan 0.000 0.423 61 D N 3.413 123.913 120.400 0.167 0.000 2.613 61 D HA 0.213 4.853 4.640 0.000 0.000 0.230 61 D C -0.009 176.382 176.300 0.151 0.000 1.365 61 D CA -0.410 53.712 54.000 0.205 0.000 0.976 61 D CB 2.072 43.066 40.800 0.323 0.000 1.415 61 D HN 0.290 nan 8.370 nan 0.000 0.589 62 V N 2.091 122.068 119.914 0.104 0.000 3.608 62 V HA 0.258 4.378 4.120 0.000 0.000 0.269 62 V C 0.770 176.904 176.094 0.066 0.000 1.245 62 V CA 0.820 63.163 62.300 0.072 0.000 1.138 62 V CB -0.422 31.427 31.823 0.044 0.000 0.841 62 V HN 0.484 nan 8.190 nan 0.000 0.451 63 S N 0.238 115.982 115.700 0.074 0.000 2.593 63 S HA 0.174 4.644 4.470 0.000 0.000 0.269 63 S C 1.075 175.695 174.600 0.034 0.000 1.334 63 S CA 0.587 58.813 58.200 0.043 0.000 1.015 63 S CB 1.394 64.612 63.200 0.030 0.000 0.912 63 S HN 0.674 nan 8.310 nan 0.000 0.541 64 E N 1.626 121.830 120.200 0.008 0.000 2.076 64 E HA -0.066 4.284 4.350 0.000 0.000 0.190 64 E C 0.108 176.687 176.600 -0.034 0.000 0.979 64 E CA 0.912 57.308 56.400 -0.007 0.000 0.807 64 E CB 0.010 29.703 29.700 -0.011 0.000 0.761 64 E HN 0.739 nan 8.360 nan 0.000 0.454 65 N N 0.886 119.560 118.700 -0.045 0.000 2.735 65 N HA 0.155 4.895 4.740 0.000 0.000 0.312 65 N C -0.944 174.510 175.510 -0.094 0.000 1.843 65 N CA -0.181 52.822 53.050 -0.079 0.000 0.945 65 N CB 1.152 39.600 38.487 -0.065 0.000 1.299 65 N HN 0.033 nan 8.380 nan 0.000 0.489 66 R N 0.491 120.930 120.500 -0.101 0.000 3.484 66 R HA -0.175 4.165 4.340 0.000 0.000 0.260 66 R C 0.327 176.577 176.300 -0.084 0.000 1.053 66 R CA 0.653 56.686 56.100 -0.111 0.000 0.703 66 R CB -1.889 28.265 30.300 -0.243 0.000 1.089 66 R HN 0.485 nan 8.270 nan 0.000 0.459 67 D N 0.177 120.546 120.400 -0.051 0.000 2.216 67 D HA -0.052 4.588 4.640 0.000 0.000 0.208 67 D C 0.178 176.457 176.300 -0.035 0.000 0.960 67 D CA 0.613 54.586 54.000 -0.045 0.000 0.861 67 D CB 0.294 41.075 40.800 -0.033 0.000 0.985 67 D HN 0.308 nan 8.370 nan 0.000 0.493 68 E N 1.578 121.771 120.200 -0.011 0.000 3.588 68 E HA 0.227 4.577 4.350 0.000 0.000 0.213 68 E C -0.442 176.183 176.600 0.043 0.000 1.168 68 E CA -0.284 56.120 56.400 0.005 0.000 1.254 68 E CB 0.776 30.484 29.700 0.013 0.000 1.302 68 E HN 0.129 nan 8.360 nan 0.000 0.429 69 R N 0.674 121.184 120.500 0.018 0.000 2.623 69 R HA 0.207 4.547 4.340 0.000 0.000 0.271 69 R C -0.069 176.345 176.300 0.189 0.000 1.043 69 R CA 0.044 56.197 56.100 0.088 0.000 1.083 69 R CB 0.361 30.486 30.300 -0.291 0.000 0.974 69 R HN 0.106 nan 8.270 nan 0.000 0.436 70 L N 2.886 124.303 121.223 0.324 0.000 2.385 70 L HA 0.469 4.809 4.340 0.000 0.000 0.273 70 L C -1.405 175.588 176.870 0.206 0.000 0.990 70 L CA -0.593 54.365 54.840 0.197 0.000 0.821 70 L CB 2.310 44.452 42.059 0.139 0.000 1.279 70 L HN 0.334 nan 8.230 nan 0.000 0.412 71 V N 6.327 126.342 119.914 0.167 0.000 2.443 71 V HA 0.469 4.589 4.120 0.000 0.000 0.293 71 V C -0.532 175.707 176.094 0.241 0.000 1.021 71 V CA -0.465 61.917 62.300 0.137 0.000 0.848 71 V CB 1.576 33.483 31.823 0.139 0.000 0.998 71 V HN 0.575 nan 8.190 nan 0.000 0.424 72 L N 6.451 127.771 121.223 0.162 0.000 2.319 72 L HA 0.662 5.002 4.340 0.000 0.000 0.281 72 L C -0.654 176.252 176.870 0.060 0.000 1.005 72 L CA -0.349 54.578 54.840 0.146 0.000 0.828 72 L CB 1.672 43.779 42.059 0.080 0.000 1.227 72 L HN 0.439 nan 8.230 nan 0.000 0.415 73 I N 3.457 124.060 120.570 0.056 0.000 2.474 73 I HA 0.324 4.494 4.170 0.000 0.000 0.294 73 I C -0.182 175.932 176.117 -0.006 0.000 1.005 73 I CA -0.669 60.645 61.300 0.024 0.000 1.113 73 I CB 1.758 39.782 38.000 0.040 0.000 1.289 73 I HN 0.630 nan 8.210 nan 0.000 0.436 74 N N 3.791 122.485 118.700 -0.009 0.000 2.699 74 N HA -0.132 4.608 4.740 0.000 0.000 0.256 74 N C -2.395 173.088 175.510 -0.045 0.000 0.993 74 N CA 0.289 53.327 53.050 -0.020 0.000 0.759 74 N CB -1.348 37.128 38.487 -0.017 0.000 0.906 74 N HN 0.377 nan 8.380 nan 0.000 0.541 75 P HA 0.097 nan 4.420 nan 0.000 0.269 75 P C -0.130 177.135 177.300 -0.057 0.000 1.215 75 P CA 0.411 63.468 63.100 -0.071 0.000 0.780 75 P CB 0.878 32.554 31.700 -0.041 0.000 0.898 76 E N 2.047 122.202 120.200 -0.074 0.000 2.291 76 E HA 0.352 4.702 4.350 0.000 0.000 0.276 76 E C -1.660 174.911 176.600 -0.049 0.000 0.896 76 E CA -1.005 55.364 56.400 -0.052 0.000 0.774 76 E CB 1.128 30.796 29.700 -0.054 0.000 1.227 76 E HN 0.172 nan 8.360 nan 0.000 0.413 77 L N 5.944 127.150 121.223 -0.029 0.000 2.315 77 L HA 0.239 4.579 4.340 0.000 0.000 0.283 77 L C -0.079 176.779 176.870 -0.021 0.000 1.089 77 L CA 0.178 55.005 54.840 -0.022 0.000 0.833 77 L CB 0.514 42.568 42.059 -0.009 0.000 1.170 77 L HN 0.914 nan 8.230 nan 0.000 0.442 78 L N 3.941 125.150 121.223 -0.023 0.000 2.202 78 L HA 0.209 4.549 4.340 0.000 0.000 0.205 78 L C 0.334 177.198 176.870 -0.011 0.000 1.083 78 L CA 0.373 55.202 54.840 -0.019 0.000 0.790 78 L CB -0.101 41.945 42.059 -0.022 0.000 0.942 78 L HN 0.741 nan 8.230 nan 0.000 0.452 79 E N -0.025 120.170 120.200 -0.008 0.000 2.401 79 E HA 0.467 4.817 4.350 0.000 0.000 0.280 79 E C -1.468 175.131 176.600 -0.003 0.000 1.039 79 E CA -1.056 55.342 56.400 -0.004 0.000 0.814 79 E CB 1.835 31.534 29.700 -0.003 0.000 1.275 79 E HN 0.017 nan 8.360 nan 0.000 0.448 80 K N -0.152 120.247 120.400 -0.002 0.000 2.512 80 K HA 0.785 5.105 4.320 0.000 0.000 0.263 80 K C -1.197 175.401 176.600 -0.003 0.000 0.966 80 K CA -0.833 55.453 56.287 -0.002 0.000 0.851 80 K CB 2.216 34.714 32.500 -0.003 0.000 1.395 80 K HN 0.728 nan 8.250 nan 0.000 0.440 81 S N -0.509 115.189 115.700 -0.004 0.000 2.565 81 S HA 0.795 5.265 4.470 0.000 0.000 0.269 81 S C -0.025 174.571 174.600 -0.007 0.000 1.153 81 S CA -0.130 58.067 58.200 -0.005 0.000 0.835 81 S CB 1.210 64.409 63.200 -0.003 0.000 1.122 81 S HN 1.719 nan 8.310 nan 0.000 0.462 82 G N 0.640 109.435 108.800 -0.008 0.000 2.757 82 G HA2 0.311 4.271 3.960 0.000 0.000 0.638 82 G HA3 0.311 4.271 3.960 0.000 0.000 0.638 82 G C -1.054 173.836 174.900 -0.016 0.000 1.344 82 G CA -0.026 45.068 45.100 -0.011 0.000 0.855 82 G HN 1.852 nan 8.290 nan 0.000 0.537 83 E N -0.939 119.249 120.200 -0.019 0.000 2.352 83 E HA 0.752 5.102 4.350 0.000 0.000 0.280 83 E C -0.177 176.405 176.600 -0.030 0.000 0.930 83 E CA -0.027 56.357 56.400 -0.027 0.000 0.765 83 E CB 1.552 31.237 29.700 -0.025 0.000 1.219 83 E HN 1.781 nan 8.360 nan 0.000 0.434 84 T N -1.209 113.321 114.554 -0.040 0.000 2.645 84 T HA 0.891 5.241 4.350 0.000 0.000 0.300 84 T C -0.063 174.604 174.700 -0.055 0.000 1.210 84 T CA -0.629 61.447 62.100 -0.040 0.000 1.034 84 T CB 1.600 70.446 68.868 -0.036 0.000 1.537 84 T HN 1.052 nan 8.240 nan 0.000 0.492 85 G N 0.299 109.066 108.800 -0.054 0.000 2.387 85 G HA2 0.517 4.477 3.960 0.000 0.000 0.309 85 G HA3 0.517 4.477 3.960 0.000 0.000 0.309 85 G C -1.165 173.697 174.900 -0.063 0.000 1.641 85 G CA -0.513 44.546 45.100 -0.068 0.000 0.904 85 G HN 1.270 nan 8.290 nan 0.000 0.661 86 I N -2.053 118.471 120.570 -0.077 0.000 3.133 86 I HA 0.745 4.915 4.170 0.000 0.000 0.311 86 I C -0.202 175.852 176.117 -0.105 0.000 1.072 86 I CA -1.311 59.942 61.300 -0.077 0.000 1.015 86 I CB 2.144 40.099 38.000 -0.075 0.000 1.233 86 I HN 0.353 nan 8.210 nan 0.000 0.473 87 E N 2.381 122.520 120.200 -0.102 0.000 1.932 87 E HA 0.155 4.505 4.350 0.000 0.000 0.275 87 E C -0.862 175.622 176.600 -0.193 0.000 1.159 87 E CA -0.051 56.271 56.400 -0.131 0.000 0.905 87 E CB 0.460 30.109 29.700 -0.085 0.000 1.059 87 E HN 0.478 nan 8.360 nan 0.000 0.400 88 E N 1.302 121.309 120.200 -0.322 0.000 2.354 88 E HA 0.264 4.614 4.350 0.000 0.000 0.269 88 E C 0.196 176.526 176.600 -0.451 0.000 1.036 88 E CA -0.314 55.842 56.400 -0.407 0.000 0.876 88 E CB 1.178 30.570 29.700 -0.513 0.000 1.009 88 E HN 0.447 nan 8.360 nan 0.000 0.416 89 G N 0.798 109.449 108.800 -0.248 0.000 2.489 89 G HA2 0.459 4.419 3.960 0.000 0.000 0.327 89 G HA3 0.459 4.419 3.960 0.000 0.000 0.327 89 G C -1.378 173.570 174.900 0.080 0.000 1.189 89 G CA -0.366 44.687 45.100 -0.078 0.000 0.962 89 G HN 0.602 nan 8.290 nan 0.000 0.486 90 C N 2.169 121.651 119.300 0.304 0.000 2.535 90 C HA 0.467 4.927 4.460 0.000 0.000 0.319 90 C C 1.244 176.348 174.990 0.190 0.000 1.171 90 C CA -0.730 58.519 59.018 0.385 0.000 1.394 90 C CB 0.364 28.488 27.740 0.641 0.000 1.990 90 C HN 0.615 nan 8.230 nan 0.000 0.466 91 L N 3.930 125.232 121.223 0.132 0.000 2.353 91 L HA -0.001 4.339 4.340 0.000 0.000 0.220 91 L C 2.313 179.153 176.870 -0.049 0.000 1.133 91 L CA 1.624 56.486 54.840 0.036 0.000 0.798 91 L CB -0.518 41.567 42.059 0.043 0.000 0.922 91 L HN 0.774 nan 8.230 nan 0.000 0.445 92 S N -1.351 114.356 115.700 0.012 0.000 2.535 92 S HA 0.307 4.777 4.470 0.000 0.000 0.214 92 S C 0.931 175.462 174.600 -0.115 0.000 0.980 92 S CA 0.032 58.214 58.200 -0.030 0.000 0.907 92 S CB 0.287 63.532 63.200 0.076 0.000 0.790 92 S HN 0.222 nan 8.310 nan 0.000 0.510 93 I N 3.502 124.037 120.570 -0.058 0.000 2.697 93 I HA 0.249 4.419 4.170 0.000 0.000 0.279 93 I C -2.754 173.342 176.117 -0.034 0.000 1.171 93 I CA -2.224 59.045 61.300 -0.051 0.000 1.135 93 I CB 1.416 39.400 38.000 -0.027 0.000 1.445 93 I HN -0.140 nan 8.210 nan 0.000 0.541 94 P HA 0.083 nan 4.420 nan 0.000 0.270 94 P C 0.011 177.304 177.300 -0.011 0.000 1.242 94 P CA 0.595 63.630 63.100 -0.109 0.000 0.768 94 P CB 0.760 32.349 31.700 -0.184 0.000 0.820 95 E N -0.787 119.425 120.200 0.020 0.000 3.763 95 E HA -0.206 4.144 4.350 0.000 0.000 0.319 95 E C -0.196 176.440 176.600 0.061 0.000 0.804 95 E CA 0.643 57.065 56.400 0.036 0.000 1.196 95 E CB -1.228 28.487 29.700 0.026 0.000 1.607 95 E HN 0.484 nan 8.360 nan 0.000 0.431 96 Q N 0.686 120.548 119.800 0.104 0.000 2.333 96 Q HA 0.436 4.776 4.340 0.000 0.000 0.265 96 Q C -0.885 175.259 176.000 0.240 0.000 0.989 96 Q CA -0.085 55.814 55.803 0.160 0.000 0.842 96 Q CB 1.101 29.940 28.738 0.169 0.000 1.262 96 Q HN 0.095 nan 8.270 nan 0.000 0.451 97 R N 1.332 121.920 120.500 0.146 0.000 2.670 97 R HA 0.949 5.289 4.340 0.000 0.000 0.289 97 R C -1.288 175.031 176.300 0.031 0.000 0.965 97 R CA -1.001 55.116 56.100 0.028 0.000 0.899 97 R CB 2.087 32.367 30.300 -0.034 0.000 1.173 97 R HN 0.586 nan 8.270 nan 0.000 0.456 98 A N 2.730 125.485 122.820 -0.109 0.000 2.520 98 A HA 0.375 4.695 4.320 0.000 0.000 0.298 98 A C -1.158 176.356 177.584 -0.117 0.000 1.051 98 A CA -0.752 51.281 52.037 -0.007 0.000 0.690 98 A CB 1.492 20.627 19.000 0.225 0.000 1.281 98 A HN 0.737 nan 8.150 nan 0.000 0.402 99 L N 2.264 123.457 121.223 -0.050 0.000 2.455 99 L HA 0.526 4.866 4.340 0.000 0.000 0.272 99 L C -1.032 175.813 176.870 -0.041 0.000 1.174 99 L CA -0.011 54.792 54.840 -0.062 0.000 0.869 99 L CB 0.643 42.681 42.059 -0.034 0.000 1.130 99 L HN 0.498 nan 8.230 nan 0.000 0.474 100 V N 6.073 125.938 119.914 -0.082 0.000 2.709 100 V HA 0.414 4.534 4.120 0.000 0.000 0.308 100 V C -2.232 173.770 176.094 -0.153 0.000 1.062 100 V CA -1.511 60.732 62.300 -0.096 0.000 0.901 100 V CB 2.258 34.024 31.823 -0.095 0.000 1.003 100 V HN 0.721 nan 8.190 nan 0.000 0.425 101 P HA 0.405 nan 4.420 nan 0.000 0.271 101 P C -0.838 176.319 177.300 -0.238 0.000 1.226 101 P CA -0.230 62.766 63.100 -0.173 0.000 0.765 101 P CB 0.475 32.097 31.700 -0.130 0.000 0.835 102 R N 1.667 122.078 120.500 -0.148 0.000 2.836 102 R HA 0.734 5.074 4.340 0.000 0.000 0.269 102 R C -0.555 175.701 176.300 -0.073 0.000 1.010 102 R CA -1.219 54.807 56.100 -0.124 0.000 0.930 102 R CB 1.640 31.880 30.300 -0.099 0.000 1.218 102 R HN 0.445 nan 8.270 nan 0.000 0.473 103 A N 0.597 123.385 122.820 -0.052 0.000 2.407 103 A HA 0.094 4.415 4.320 0.000 0.000 0.248 103 A C 1.117 178.685 177.584 -0.027 0.000 1.082 103 A CA 0.001 52.019 52.037 -0.031 0.000 0.785 103 A CB 0.322 19.310 19.000 -0.020 0.000 1.020 103 A HN 0.876 nan 8.150 nan 0.000 0.489 104 E N 1.142 121.330 120.200 -0.021 0.000 2.122 104 E HA -0.028 4.322 4.350 0.000 0.000 0.190 104 E C 0.074 176.668 176.600 -0.009 0.000 0.977 104 E CA 0.855 57.244 56.400 -0.017 0.000 0.820 104 E CB 0.050 29.741 29.700 -0.015 0.000 0.770 104 E HN 0.661 nan 8.360 nan 0.000 0.462 105 K N 0.085 120.481 120.400 -0.006 0.000 2.328 105 K HA 0.564 4.884 4.320 0.000 0.000 0.246 105 K C -1.511 175.089 176.600 0.000 0.000 0.955 105 K CA -0.816 55.471 56.287 -0.001 0.000 0.817 105 K CB 3.061 35.562 32.500 0.001 0.000 1.208 105 K HN -0.150 nan 8.250 nan 0.000 0.432 106 V N 1.977 121.894 119.914 0.005 0.000 2.817 106 V HA 0.265 4.385 4.120 0.000 0.000 0.303 106 V C -1.651 174.448 176.094 0.008 0.000 1.151 106 V CA -0.793 61.510 62.300 0.005 0.000 0.929 106 V CB 2.296 34.123 31.823 0.006 0.000 1.030 106 V HN 0.731 nan 8.190 nan 0.000 0.427 107 K N 6.281 126.682 120.400 0.002 0.000 2.358 107 K HA 0.805 5.125 4.320 0.000 0.000 0.260 107 K C -0.881 175.710 176.600 -0.015 0.000 0.956 107 K CA -0.471 55.817 56.287 0.001 0.000 0.834 107 K CB 1.483 33.984 32.500 0.001 0.000 1.102 107 K HN 0.723 nan 8.250 nan 0.000 0.431 108 I N -0.603 119.951 120.570 -0.027 0.000 3.067 108 I HA 0.670 4.840 4.170 0.000 0.000 0.312 108 I C -1.097 174.940 176.117 -0.132 0.000 1.073 108 I CA -1.298 59.961 61.300 -0.070 0.000 1.016 108 I CB 2.221 40.176 38.000 -0.074 0.000 1.227 108 I HN 0.634 nan 8.210 nan 0.000 0.456 109 R N 2.575 122.966 120.500 -0.181 0.000 2.513 109 R HA 0.864 5.204 4.340 0.000 0.000 0.301 109 R C -1.422 174.665 176.300 -0.355 0.000 0.968 109 R CA -0.312 55.632 56.100 -0.261 0.000 0.872 109 R CB 1.979 32.192 30.300 -0.144 0.000 1.177 109 R HN 1.049 nan 8.270 nan 0.000 0.444 110 A N 4.087 126.526 122.820 -0.636 0.000 2.533 110 A HA 0.622 4.942 4.320 0.000 0.000 0.293 110 A C -1.702 175.639 177.584 -0.406 0.000 1.228 110 A CA -0.819 50.916 52.037 -0.503 0.000 0.689 110 A CB 1.217 19.919 19.000 -0.497 0.000 1.303 110 A HN 0.565 nan 8.150 nan 0.000 0.444 111 L N 1.114 122.285 121.223 -0.085 0.000 2.331 111 L HA 0.465 4.805 4.340 0.000 0.000 0.275 111 L C -0.247 176.829 176.870 0.342 0.000 1.022 111 L CA -0.983 53.934 54.840 0.128 0.000 0.812 111 L CB 1.616 43.720 42.059 0.074 0.000 1.257 111 L HN 0.965 nan 8.230 nan 0.000 0.435 112 D N 0.519 121.149 120.400 0.383 0.000 2.511 112 D HA 0.118 4.758 4.640 0.000 0.000 0.276 112 D C 1.015 177.400 176.300 0.142 0.000 1.220 112 D CA -0.661 53.495 54.000 0.261 0.000 1.077 112 D CB 0.400 41.244 40.800 0.074 0.000 1.126 112 D HN 0.531 nan 8.370 nan 0.000 0.583 113 R N -0.936 119.624 120.500 0.099 0.000 2.152 113 R HA -0.089 4.251 4.340 0.000 0.000 0.232 113 R C 0.041 176.380 176.300 0.065 0.000 1.117 113 R CA 1.268 57.418 56.100 0.083 0.000 0.981 113 R CB -0.464 29.890 30.300 0.089 0.000 0.870 113 R HN 0.275 nan 8.270 nan 0.000 0.451 114 D N 0.273 120.709 120.400 0.060 0.000 2.325 114 D HA 0.114 4.754 4.640 0.000 0.000 0.225 114 D C 0.712 177.045 176.300 0.054 0.000 1.096 114 D CA 0.817 54.847 54.000 0.048 0.000 0.844 114 D CB 0.706 41.529 40.800 0.037 0.000 0.925 114 D HN 0.539 nan 8.370 nan 0.000 0.513 115 G N 1.680 110.521 108.800 0.069 0.000 2.203 115 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 115 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 115 G C 0.146 175.090 174.900 0.073 0.000 1.012 115 G CA 0.231 45.371 45.100 0.066 0.000 0.749 115 G HN 0.322 nan 8.290 nan 0.000 0.512 116 K N 1.117 121.573 120.400 0.094 0.000 2.156 116 K HA 0.500 4.820 4.320 0.000 0.000 0.271 116 K C -2.422 174.278 176.600 0.167 0.000 0.995 116 K CA -1.969 54.379 56.287 0.102 0.000 0.890 116 K CB 2.105 34.654 32.500 0.081 0.000 1.073 116 K HN 0.086 nan 8.250 nan 0.000 0.454 117 P HA 0.157 nan 4.420 nan 0.000 0.279 117 P C -1.132 176.301 177.300 0.223 0.000 1.239 117 P CA -0.285 62.886 63.100 0.118 0.000 0.789 117 P CB 0.375 32.099 31.700 0.041 0.000 0.933 118 F N -1.103 118.856 119.950 0.014 0.000 2.643 118 F HA 0.681 5.208 4.527 0.000 0.000 0.314 118 F C -0.846 174.962 175.800 0.014 0.000 1.096 118 F CA -1.321 56.688 58.000 0.015 0.000 0.953 118 F CB 1.521 40.532 39.000 0.018 0.000 1.345 118 F HN 0.162 nan 8.300 nan 0.000 0.468 119 E N 1.287 121.591 120.200 0.173 0.000 2.221 119 E HA 0.666 5.017 4.350 0.000 0.000 0.268 119 E C -1.968 174.751 176.600 0.198 0.000 0.933 119 E CA -1.204 55.229 56.400 0.054 0.000 0.809 119 E CB 2.798 32.523 29.700 0.042 0.000 1.190 119 E HN 0.652 nan 8.360 nan 0.000 0.406 120 L N 2.008 123.297 121.223 0.110 0.000 2.528 120 L HA 0.267 4.607 4.340 0.000 0.000 0.267 120 L C -1.493 175.422 176.870 0.076 0.000 0.961 120 L CA -0.208 54.725 54.840 0.156 0.000 0.866 120 L CB 1.704 43.917 42.059 0.257 0.000 1.248 120 L HN 0.451 nan 8.230 nan 0.000 0.404 121 E N 4.306 124.545 120.200 0.065 0.000 2.174 121 E HA 0.761 5.111 4.350 0.000 0.000 0.282 121 E C -0.757 175.869 176.600 0.042 0.000 0.992 121 E CA -0.698 55.727 56.400 0.041 0.000 0.803 121 E CB 1.742 31.461 29.700 0.031 0.000 1.090 121 E HN 0.700 nan 8.360 nan 0.000 0.396 122 A N 3.361 126.202 122.820 0.034 0.000 2.401 122 A HA 0.624 4.944 4.320 0.000 0.000 0.310 122 A C -1.127 176.469 177.584 0.020 0.000 1.075 122 A CA -0.769 51.288 52.037 0.033 0.000 0.746 122 A CB 1.307 20.331 19.000 0.040 0.000 1.277 122 A HN 0.722 nan 8.150 nan 0.000 0.425 123 D N -0.306 120.104 120.400 0.016 0.000 2.781 123 D HA 0.719 5.359 4.640 0.000 0.000 0.295 123 D C 0.650 176.952 176.300 0.004 0.000 1.143 123 D CA 0.253 54.257 54.000 0.007 0.000 1.076 123 D CB 0.148 40.951 40.800 0.005 0.000 1.444 123 D HN 1.819 nan 8.370 nan 0.000 0.567 124 G N -0.530 108.268 108.800 -0.002 0.000 2.564 124 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 124 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 124 G C 0.903 175.798 174.900 -0.010 0.000 1.242 124 G CA 0.274 45.370 45.100 -0.007 0.000 0.951 124 G HN 0.748 nan 8.290 nan 0.000 0.564 125 L N -0.194 121.023 121.223 -0.011 0.000 2.043 125 L HA -0.076 4.264 4.340 0.000 0.000 0.212 125 L C 3.009 179.874 176.870 -0.008 0.000 1.075 125 L CA 2.267 57.097 54.840 -0.016 0.000 0.752 125 L CB -0.476 41.574 42.059 -0.015 0.000 0.891 125 L HN 0.606 nan 8.230 nan 0.000 0.432 126 L N -0.590 120.637 121.223 0.006 0.000 2.017 126 L HA -0.232 4.108 4.340 0.000 0.000 0.208 126 L C 2.710 179.592 176.870 0.020 0.000 1.073 126 L CA 1.694 56.546 54.840 0.019 0.000 0.745 126 L CB -0.501 41.576 42.059 0.030 0.000 0.894 126 L HN 0.322 nan 8.230 nan 0.000 0.432 127 A N 0.111 122.939 122.820 0.013 0.000 1.908 127 A HA -0.236 4.084 4.320 0.000 0.000 0.218 127 A C 2.086 179.674 177.584 0.007 0.000 1.181 127 A CA 1.788 53.831 52.037 0.011 0.000 0.627 127 A CB -0.659 18.343 19.000 0.004 0.000 0.818 127 A HN 0.491 nan 8.150 nan 0.000 0.445 128 I N -1.193 119.374 120.570 -0.004 0.000 2.315 128 I HA -0.262 3.908 4.170 0.000 0.000 0.248 128 I C 2.667 178.794 176.117 0.016 0.000 1.117 128 I CA 1.078 62.372 61.300 -0.010 0.000 1.404 128 I CB -0.360 37.620 38.000 -0.034 0.000 1.071 128 I HN 0.552 nan 8.210 nan 0.000 0.419 129 C N 1.214 120.517 119.300 0.005 0.000 2.446 129 C HA -0.129 4.331 4.460 0.000 0.000 0.277 129 C C 2.753 177.784 174.990 0.067 0.000 1.275 129 C CA 0.697 59.722 59.018 0.012 0.000 1.727 129 C CB -0.819 26.916 27.740 -0.008 0.000 2.010 129 C HN 0.390 nan 8.230 nan 0.000 0.486 130 I N 0.601 121.204 120.570 0.055 0.000 2.163 130 I HA -0.300 3.870 4.170 0.000 0.000 0.243 130 I C 2.728 178.886 176.117 0.069 0.000 1.085 130 I CA 1.947 63.284 61.300 0.061 0.000 1.347 130 I CB -0.669 37.359 38.000 0.046 0.000 1.044 130 I HN 0.486 nan 8.210 nan 0.000 0.408 131 Q N -0.441 119.393 119.800 0.057 0.000 2.096 131 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 131 Q C 2.152 178.198 176.000 0.077 0.000 0.982 131 Q CA 2.158 57.990 55.803 0.049 0.000 0.850 131 Q CB -0.456 28.294 28.738 0.019 0.000 0.901 131 Q HN 0.613 nan 8.270 nan 0.000 0.422 132 H N 0.365 119.431 119.070 -0.006 0.000 2.353 132 H HA -0.113 4.443 4.556 0.000 0.000 0.300 132 H C 1.730 177.044 175.328 -0.023 0.000 1.090 132 H CA 1.487 57.526 56.048 -0.016 0.000 1.327 132 H CB 0.409 30.170 29.762 -0.001 0.000 1.383 132 H HN 0.127 nan 8.280 nan 0.000 0.508 133 E N 0.187 120.535 120.200 0.246 0.000 2.112 133 E HA -0.097 4.253 4.350 0.000 0.000 0.190 133 E C 2.348 179.039 176.600 0.152 0.000 0.979 133 E CA 0.742 57.308 56.400 0.277 0.000 0.814 133 E CB -0.199 29.623 29.700 0.203 0.000 0.762 133 E HN 0.617 nan 8.360 nan 0.000 0.460 134 M N 0.858 120.510 119.600 0.087 0.000 2.213 134 M HA -0.162 4.318 4.480 0.000 0.000 0.263 134 M C 1.478 177.800 176.300 0.037 0.000 1.062 134 M CA 1.150 56.483 55.300 0.055 0.000 1.105 134 M CB -0.195 32.427 32.600 0.037 0.000 1.385 134 M HN -0.080 nan 8.290 nan 0.000 0.417 135 D N -0.390 120.007 120.400 -0.005 0.000 2.123 135 D HA -0.184 4.456 4.640 0.000 0.000 0.196 135 D C 1.907 178.177 176.300 -0.049 0.000 0.992 135 D CA 1.219 55.190 54.000 -0.049 0.000 0.833 135 D CB -0.413 40.322 40.800 -0.108 0.000 0.954 135 D HN 0.352 nan 8.370 nan 0.000 0.455 136 H N 0.130 119.189 119.070 -0.017 0.000 2.353 136 H HA -0.068 4.488 4.556 0.000 0.000 0.298 136 H C 2.249 177.584 175.328 0.012 0.000 1.103 136 H CA 0.767 56.809 56.048 -0.010 0.000 1.293 136 H CB -0.420 29.346 29.762 0.007 0.000 1.372 136 H HN 0.222 nan 8.280 nan 0.000 0.501 137 L N 0.874 122.186 121.223 0.148 0.000 2.362 137 L HA -0.080 4.260 4.340 0.000 0.000 0.219 137 L C 1.843 178.753 176.870 0.068 0.000 1.134 137 L CA 0.658 55.554 54.840 0.094 0.000 0.807 137 L CB -0.087 42.011 42.059 0.065 0.000 0.927 137 L HN 0.132 nan 8.230 nan 0.000 0.447 138 V N -4.188 115.755 119.914 0.048 0.000 3.214 138 V HA 0.542 4.662 4.120 0.000 0.000 0.330 138 V C 1.140 177.242 176.094 0.013 0.000 1.403 138 V CA 0.134 62.449 62.300 0.024 0.000 1.143 138 V CB -0.202 31.626 31.823 0.008 0.000 1.098 138 V HN 0.382 nan 8.190 nan 0.000 0.463 139 G N 0.703 109.525 108.800 0.037 0.000 2.147 139 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 139 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 139 G C 0.068 174.958 174.900 -0.017 0.000 1.005 139 G CA 0.523 45.639 45.100 0.025 0.000 0.713 139 G HN 0.637 nan 8.290 nan 0.000 0.515 140 K N -0.346 120.027 120.400 -0.045 0.000 2.130 140 K HA 0.737 5.057 4.320 0.000 0.000 0.268 140 K C 0.378 176.879 176.600 -0.164 0.000 0.983 140 K CA -0.533 55.684 56.287 -0.115 0.000 0.893 140 K CB 1.502 33.925 32.500 -0.129 0.000 1.066 140 K HN 0.209 nan 8.250 nan 0.000 0.450 141 L N 2.243 123.356 121.223 -0.183 0.000 2.303 141 L HA 0.380 4.720 4.340 0.000 0.000 0.266 141 L C 1.118 177.902 176.870 -0.142 0.000 1.011 141 L CA -0.836 53.877 54.840 -0.212 0.000 0.818 141 L CB 0.734 42.676 42.059 -0.195 0.000 1.326 141 L HN 0.679 nan 8.230 nan 0.000 0.435 142 F N 0.393 120.301 119.950 -0.071 0.000 2.365 142 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 142 F C 2.045 177.938 175.800 0.154 0.000 1.090 142 F CA 0.867 58.943 58.000 0.127 0.000 1.408 142 F CB -0.567 38.492 39.000 0.099 0.000 1.060 142 F HN 0.502 nan 8.300 nan 0.000 0.534 143 M N -0.324 118.986 119.600 -0.483 0.000 2.476 143 M HA -0.017 4.463 4.480 0.000 0.000 0.262 143 M C 0.614 176.834 176.300 -0.133 0.000 1.079 143 M CA 1.575 56.694 55.300 -0.301 0.000 1.104 143 M CB -0.787 31.545 32.600 -0.447 0.000 1.409 143 M HN -0.065 nan 8.290 nan 0.000 0.467 144 D N 0.612 120.899 120.400 -0.189 0.000 2.310 144 D HA -0.093 4.547 4.640 0.000 0.000 0.212 144 D C 1.236 177.368 176.300 -0.282 0.000 0.965 144 D CA 1.270 55.114 54.000 -0.261 0.000 0.879 144 D CB -0.361 40.206 40.800 -0.387 0.000 0.921 144 D HN 0.562 nan 8.370 nan 0.000 0.510 145 Y N 0.200 120.504 120.300 0.007 0.000 2.511 145 Y HA 0.172 4.722 4.550 -0.000 0.000 0.279 145 Y C 1.214 177.134 175.900 0.033 0.000 1.157 145 Y CA 0.072 58.189 58.100 0.028 0.000 1.300 145 Y CB 0.087 38.582 38.460 0.058 0.000 1.052 145 Y HN -0.129 nan 8.280 nan 0.000 0.529 146 L N -0.721 120.584 121.223 0.136 0.000 2.416 146 L HA 0.340 4.680 4.340 0.000 0.000 0.263 146 L C 0.763 177.663 176.870 0.051 0.000 1.065 146 L CA -1.154 53.750 54.840 0.107 0.000 0.798 146 L CB 0.699 42.824 42.059 0.109 0.000 1.267 146 L HN -0.066 nan 8.230 nan 0.000 0.467 147 S N -0.594 115.132 115.700 0.044 0.000 2.579 147 S HA 0.149 4.619 4.470 0.000 0.000 0.275 147 S C -1.963 172.643 174.600 0.010 0.000 1.345 147 S CA -0.983 57.232 58.200 0.024 0.000 1.031 147 S CB 0.819 64.034 63.200 0.025 0.000 0.892 147 S HN 0.386 nan 8.310 nan 0.000 0.529 148 P HA -0.135 nan 4.420 nan 0.000 0.217 148 P C 1.397 178.695 177.300 -0.004 0.000 1.151 148 P CA 1.150 64.245 63.100 -0.008 0.000 0.849 148 P CB -0.013 31.683 31.700 -0.008 0.000 0.787 149 L N -1.167 120.059 121.223 0.004 0.000 2.072 149 L HA -0.122 4.218 4.340 0.000 0.000 0.205 149 L C 2.329 179.205 176.870 0.010 0.000 1.079 149 L CA 1.378 56.222 54.840 0.006 0.000 0.752 149 L CB -0.560 41.505 42.059 0.009 0.000 0.906 149 L HN -0.036 nan 8.230 nan 0.000 0.436 150 K N -0.014 120.396 120.400 0.017 0.000 2.097 150 K HA -0.152 4.168 4.320 0.000 0.000 0.205 150 K C 1.995 178.604 176.600 0.014 0.000 1.050 150 K CA 1.155 57.457 56.287 0.026 0.000 0.938 150 K CB -0.156 32.371 32.500 0.045 0.000 0.718 150 K HN 0.478 nan 8.250 nan 0.000 0.442 151 Q N 0.751 120.551 119.800 -0.001 0.000 2.016 151 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 151 Q C 2.341 178.326 176.000 -0.024 0.000 0.978 151 Q CA 1.289 57.076 55.803 -0.026 0.000 0.833 151 Q CB -0.179 28.535 28.738 -0.039 0.000 0.895 151 Q HN 0.355 nan 8.270 nan 0.000 0.427 152 Q N 0.828 120.619 119.800 -0.016 0.000 2.062 152 Q HA -0.286 4.054 4.340 0.000 0.000 0.209 152 Q C 2.135 178.132 176.000 -0.004 0.000 0.996 152 Q CA 1.645 57.442 55.803 -0.011 0.000 0.859 152 Q CB -0.026 28.708 28.738 -0.006 0.000 0.920 152 Q HN 0.039 nan 8.270 nan 0.000 0.415 153 R N 0.450 120.952 120.500 0.002 0.000 2.092 153 R HA 0.017 4.357 4.340 0.000 0.000 0.231 153 R C 2.156 178.462 176.300 0.010 0.000 1.119 153 R CA 1.377 57.482 56.100 0.008 0.000 0.970 153 R CB -0.608 29.701 30.300 0.015 0.000 0.864 153 R HN 0.467 nan 8.270 nan 0.000 0.440 154 I N -0.245 120.329 120.570 0.006 0.000 2.142 154 I HA -0.288 3.882 4.170 0.000 0.000 0.240 154 I C 2.398 178.512 176.117 -0.005 0.000 1.078 154 I CA 1.352 62.655 61.300 0.004 0.000 1.343 154 I CB -0.224 37.768 38.000 -0.013 0.000 1.046 154 I HN 0.164 nan 8.210 nan 0.000 0.405 155 R N 0.334 120.824 120.500 -0.016 0.000 2.091 155 R HA -0.215 4.125 4.340 0.000 0.000 0.238 155 R C 2.342 178.640 176.300 -0.003 0.000 1.136 155 R CA 1.576 57.667 56.100 -0.016 0.000 0.959 155 R CB -0.291 29.997 30.300 -0.020 0.000 0.856 155 R HN 0.480 nan 8.270 nan 0.000 0.437 156 Q N 0.640 120.440 119.800 0.000 0.000 2.047 156 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 156 Q C 1.998 178.004 176.000 0.010 0.000 1.005 156 Q CA 2.090 57.897 55.803 0.005 0.000 0.866 156 Q CB -0.277 28.465 28.738 0.006 0.000 0.938 156 Q HN 0.351 nan 8.270 nan 0.000 0.414 157 K N 0.260 120.667 120.400 0.012 0.000 2.015 157 K HA -0.215 4.105 4.320 0.000 0.000 0.220 157 K C 2.184 178.795 176.600 0.019 0.000 1.055 157 K CA 2.055 58.352 56.287 0.017 0.000 0.951 157 K CB -0.732 31.781 32.500 0.021 0.000 0.725 157 K HN 0.066 nan 8.250 nan 0.000 0.449 158 V N 2.040 121.964 119.914 0.017 0.000 2.392 158 V HA -0.233 3.887 4.120 0.000 0.000 0.249 158 V C 2.227 178.344 176.094 0.038 0.000 1.059 158 V CA 1.825 64.139 62.300 0.023 0.000 1.051 158 V CB -0.578 31.251 31.823 0.011 0.000 0.658 158 V HN 0.349 nan 8.190 nan 0.000 0.455 159 E N 0.107 120.325 120.200 0.030 0.000 2.077 159 E HA -0.259 4.091 4.350 0.000 0.000 0.193 159 E C 2.322 178.941 176.600 0.031 0.000 0.989 159 E CA 1.336 57.755 56.400 0.032 0.000 0.800 159 E CB -0.212 29.500 29.700 0.021 0.000 0.746 159 E HN 0.570 nan 8.360 nan 0.000 0.452 160 K N 1.521 121.936 120.400 0.025 0.000 2.020 160 K HA -0.219 4.101 4.320 0.000 0.000 0.212 160 K C 2.304 178.922 176.600 0.030 0.000 1.050 160 K CA 1.222 57.523 56.287 0.024 0.000 0.929 160 K CB -0.342 32.169 32.500 0.020 0.000 0.714 160 K HN 0.121 nan 8.250 nan 0.000 0.443 161 L N 1.541 122.785 121.223 0.035 0.000 1.971 161 L HA -0.252 4.088 4.340 0.000 0.000 0.215 161 L C 1.741 178.643 176.870 0.054 0.000 1.072 161 L CA 2.220 57.084 54.840 0.041 0.000 0.758 161 L CB -0.404 41.681 42.059 0.042 0.000 0.889 161 L HN 0.265 nan 8.230 nan 0.000 0.433 162 D N -1.082 119.360 120.400 0.071 0.000 2.264 162 D HA -0.173 4.467 4.640 0.000 0.000 0.208 162 D C 2.160 178.487 176.300 0.044 0.000 0.966 162 D CA 1.095 55.143 54.000 0.080 0.000 0.864 162 D CB -0.092 40.776 40.800 0.112 0.000 0.933 162 D HN 0.468 nan 8.370 nan 0.000 0.499 163 R N 0.293 120.815 120.500 0.036 0.000 2.127 163 R HA -0.050 4.290 4.340 0.000 0.000 0.217 163 R C 1.521 177.834 176.300 0.021 0.000 1.074 163 R CA 0.568 56.682 56.100 0.023 0.000 0.991 163 R CB -0.216 30.097 30.300 0.021 0.000 0.895 163 R HN -0.036 nan 8.270 nan 0.000 0.450 164 L N 1.785 123.023 121.223 0.025 0.000 1.994 164 L HA -0.071 4.269 4.340 0.000 0.000 0.208 164 L C 2.490 179.374 176.870 0.024 0.000 1.071 164 L CA 1.977 56.831 54.840 0.023 0.000 0.745 164 L CB -1.280 40.795 42.059 0.026 0.000 0.892 164 L HN 0.240 nan 8.230 nan 0.000 0.431 165 K N -0.146 120.273 120.400 0.032 0.000 2.009 165 K HA -0.060 4.260 4.320 0.000 0.000 0.210 165 K C 0.821 177.434 176.600 0.022 0.000 1.049 165 K CA 1.131 57.438 56.287 0.034 0.000 0.929 165 K CB -0.145 32.386 32.500 0.052 0.000 0.714 165 K HN 0.276 nan 8.250 nan 0.000 0.440 166 A N 1.295 124.124 122.820 0.015 0.000 2.404 166 A HA 0.164 4.484 4.320 0.000 0.000 0.273 166 A C 0.717 178.307 177.584 0.009 0.000 1.144 166 A CA -0.248 51.793 52.037 0.008 0.000 0.806 166 A CB 0.654 19.654 19.000 0.000 0.000 1.080 166 A HN 0.533 nan 8.150 nan 0.000 0.509 167 R N 2.564 123.070 120.500 0.008 0.000 3.730 167 R HA 0.373 4.713 4.340 0.000 0.000 0.089 167 R C 0.660 176.965 176.300 0.008 0.000 0.744 167 R CA 1.163 57.269 56.100 0.010 0.000 1.870 167 R CB -1.077 29.230 30.300 0.012 0.000 1.596 167 R HN 2.095 nan 8.270 nan 0.000 0.447 168 A N 0.000 122.824 122.820 0.007 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.040 52.037 0.005 0.000 0.836 168 A CB 0.000 19.002 19.000 0.004 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486