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 1g27_1_B 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 LDRL 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 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 V N 2.495 122.425 119.914 0.027 0.000 2.383 2 V HA 0.437 4.571 4.120 0.024 0.000 0.275 2 V C -0.256 175.845 176.094 0.011 0.000 1.036 2 V CA -0.436 61.880 62.300 0.026 0.000 0.889 2 V CB 0.719 32.562 31.823 0.032 0.000 0.985 2 V HN 0.678 nan 8.190 nan 0.000 0.459 3 L N 3.979 125.204 121.223 0.002 0.000 2.360 3 L HA 0.535 4.889 4.340 0.024 0.000 0.271 3 L C 0.223 177.085 176.870 -0.013 0.000 1.057 3 L CA -0.530 54.303 54.840 -0.011 0.000 0.803 3 L CB 0.971 43.014 42.059 -0.025 0.000 1.207 3 L HN 0.573 nan 8.230 nan 0.000 0.445 4 Q N 0.802 120.589 119.800 -0.022 0.000 2.314 4 Q HA 0.338 4.692 4.340 0.024 0.000 0.258 4 Q C -1.162 174.820 176.000 -0.030 0.000 0.954 4 Q CA -0.354 55.431 55.803 -0.030 0.000 0.890 4 Q CB 1.470 30.181 28.738 -0.044 0.000 1.210 4 Q HN 0.432 nan 8.270 nan 0.000 0.410 5 V N 5.566 125.471 119.914 -0.015 0.000 2.427 5 V HA 0.288 4.423 4.120 0.024 0.000 0.286 5 V C -0.020 176.092 176.094 0.029 0.000 1.034 5 V CA -0.653 61.658 62.300 0.019 0.000 0.893 5 V CB 1.360 33.227 31.823 0.074 0.000 0.982 5 V HN 0.743 nan 8.190 nan 0.000 0.452 6 L N 5.277 126.526 121.223 0.043 0.000 2.417 6 L HA 0.440 4.794 4.340 0.024 0.000 0.268 6 L C 0.107 177.130 176.870 0.255 0.000 1.158 6 L CA -0.147 54.729 54.840 0.061 0.000 0.819 6 L CB 0.157 42.245 42.059 0.049 0.000 1.112 6 L HN 0.636 nan 8.230 nan 0.000 0.458 7 H N 1.877 120.958 119.070 0.018 0.000 2.569 7 H HA 0.446 5.019 4.556 0.028 0.000 0.357 7 H C -0.209 175.130 175.328 0.018 0.000 1.153 7 H CA -1.194 54.869 56.048 0.024 0.000 1.193 7 H CB 2.332 32.107 29.762 0.021 0.000 1.602 7 H HN 0.527 nan 8.280 nan 0.000 0.523 8 I N 0.732 121.380 120.570 0.130 0.000 2.892 8 I HA 0.118 4.302 4.170 0.024 0.000 0.287 8 I C -1.916 174.243 176.117 0.070 0.000 1.205 8 I CA -1.669 59.669 61.300 0.063 0.000 1.409 8 I CB 0.419 38.425 38.000 0.010 0.000 1.367 8 I HN 0.452 nan 8.210 nan 0.000 0.597 9 P HA 0.100 nan 4.420 nan 0.000 0.241 9 P C -0.456 176.857 177.300 0.022 0.000 1.783 9 P CA -0.068 63.044 63.100 0.020 0.000 1.052 9 P CB -0.174 31.530 31.700 0.007 0.000 1.594 10 D N 1.846 122.269 120.400 0.038 0.000 2.451 10 D HA -0.062 4.592 4.640 0.024 0.000 0.254 10 D C 0.917 177.233 176.300 0.026 0.000 1.204 10 D CA 0.342 54.361 54.000 0.032 0.000 0.896 10 D CB 0.922 41.748 40.800 0.042 0.000 1.136 10 D HN 0.025 nan 8.370 nan 0.000 0.499 11 E N 3.630 123.837 120.200 0.011 0.000 2.472 11 E HA -0.113 4.251 4.350 0.024 0.000 0.200 11 E C 1.570 178.168 176.600 -0.003 0.000 1.046 11 E CA 0.332 56.732 56.400 -0.001 0.000 0.871 11 E CB 0.007 29.699 29.700 -0.013 0.000 0.806 11 E HN 0.523 nan 8.360 nan 0.000 0.533 12 R N -0.021 120.492 120.500 0.022 0.000 2.193 12 R HA 0.121 4.475 4.340 0.024 0.000 0.213 12 R C 2.124 178.485 176.300 0.102 0.000 1.055 12 R CA 0.223 56.348 56.100 0.042 0.000 0.995 12 R CB -0.060 30.306 30.300 0.111 0.000 0.893 12 R HN 0.145 nan 8.270 nan 0.000 0.459 13 L N 0.304 121.579 121.223 0.088 0.000 2.362 13 L HA -0.083 4.271 4.340 0.024 0.000 0.219 13 L C 1.708 178.625 176.870 0.078 0.000 1.134 13 L CA 0.790 55.693 54.840 0.105 0.000 0.807 13 L CB -0.049 42.065 42.059 0.091 0.000 0.927 13 L HN 0.040 nan 8.230 nan 0.000 0.447 14 R N 0.360 120.876 120.500 0.027 0.000 2.334 14 R HA 0.137 4.491 4.340 0.024 0.000 0.216 14 R C 0.143 176.428 176.300 -0.026 0.000 0.905 14 R CA 0.092 56.191 56.100 -0.003 0.000 1.064 14 R CB -0.133 30.154 30.300 -0.021 0.000 1.046 14 R HN 0.348 nan 8.270 nan 0.000 0.508 15 K N 0.837 121.205 120.400 -0.054 0.000 2.237 15 K HA 0.263 4.597 4.320 0.024 0.000 0.270 15 K C -0.101 176.478 176.600 -0.036 0.000 1.015 15 K CA -0.363 55.850 56.287 -0.123 0.000 0.949 15 K CB 1.618 33.882 32.500 -0.393 0.000 0.976 15 K HN -0.282 nan 8.250 nan 0.000 0.472 16 V N 2.341 122.234 119.914 -0.036 0.000 2.432 16 V HA 0.246 4.380 4.120 0.024 0.000 0.275 16 V C 0.245 176.358 176.094 0.033 0.000 1.043 16 V CA -0.690 61.614 62.300 0.008 0.000 0.925 16 V CB 1.066 32.885 31.823 -0.005 0.000 0.985 16 V HN 0.918 nan 8.190 nan 0.000 0.466 17 A N 5.967 128.830 122.820 0.071 0.000 2.371 17 A HA 0.486 4.820 4.320 0.024 0.000 0.257 17 A C 0.252 177.868 177.584 0.053 0.000 1.089 17 A CA -0.396 51.695 52.037 0.090 0.000 0.794 17 A CB 0.269 19.325 19.000 0.094 0.000 1.029 17 A HN 0.834 nan 8.150 nan 0.000 0.488 18 K N 1.890 122.322 120.400 0.054 0.000 2.098 18 K HA 0.435 4.769 4.320 0.024 0.000 0.261 18 K C -2.669 173.948 176.600 0.027 0.000 0.987 18 K CA -1.663 54.644 56.287 0.033 0.000 0.916 18 K CB 0.530 33.049 32.500 0.032 0.000 1.039 18 K HN 0.399 nan 8.250 nan 0.000 0.455 19 P HA 0.014 nan 4.420 nan 0.000 0.272 19 P C -0.567 176.742 177.300 0.015 0.000 1.223 19 P CA -0.424 62.684 63.100 0.014 0.000 0.784 19 P CB 0.479 32.184 31.700 0.009 0.000 0.923 20 V N 3.631 123.553 119.914 0.013 0.000 2.470 20 V HA -0.018 4.116 4.120 0.024 0.000 0.276 20 V C 1.725 177.827 176.094 0.014 0.000 1.040 20 V CA 0.460 62.768 62.300 0.014 0.000 1.008 20 V CB 0.070 31.902 31.823 0.016 0.000 0.990 20 V HN 0.604 nan 8.190 nan 0.000 0.477 21 E N 3.488 123.696 120.200 0.014 0.000 2.051 21 E HA -0.105 4.260 4.350 0.024 0.000 0.192 21 E C 0.769 177.378 176.600 0.014 0.000 0.991 21 E CA 1.051 57.459 56.400 0.013 0.000 0.799 21 E CB 0.457 30.164 29.700 0.012 0.000 0.748 21 E HN 0.834 nan 8.360 nan 0.000 0.449 22 E N -0.074 120.135 120.200 0.016 0.000 2.354 22 E HA 0.183 4.547 4.350 0.024 0.000 0.283 22 E C -1.402 175.211 176.600 0.021 0.000 0.938 22 E CA -0.329 56.082 56.400 0.018 0.000 0.777 22 E CB 1.993 31.703 29.700 0.016 0.000 1.222 22 E HN -0.210 nan 8.360 nan 0.000 0.423 23 V N 4.797 124.727 119.914 0.026 0.000 2.415 23 V HA 0.185 4.320 4.120 0.024 0.000 0.267 23 V C 0.015 176.126 176.094 0.027 0.000 1.042 23 V CA 0.042 62.361 62.300 0.031 0.000 1.000 23 V CB -0.449 31.399 31.823 0.041 0.000 1.015 23 V HN 0.672 nan 8.190 nan 0.000 0.478 24 N N 4.199 122.914 118.700 0.025 0.000 2.831 24 N HA 0.608 5.363 4.740 0.024 0.000 0.276 24 N C 0.756 176.280 175.510 0.022 0.000 1.416 24 N CA -0.273 52.790 53.050 0.022 0.000 0.799 24 N CB 1.316 39.814 38.487 0.018 0.000 1.554 24 N HN 0.310 nan 8.380 nan 0.000 0.541 25 A N -0.399 122.433 122.820 0.020 0.000 1.958 25 A HA -0.268 4.067 4.320 0.024 0.000 0.221 25 A C 1.807 179.403 177.584 0.020 0.000 1.178 25 A CA 2.081 54.130 52.037 0.020 0.000 0.642 25 A CB -1.088 17.922 19.000 0.017 0.000 0.816 25 A HN 0.843 nan 8.150 nan 0.000 0.453 26 E N -0.496 119.714 120.200 0.016 0.000 2.047 26 E HA -0.164 4.200 4.350 0.024 0.000 0.191 26 E C 1.848 178.457 176.600 0.015 0.000 0.987 26 E CA 1.223 57.632 56.400 0.014 0.000 0.799 26 E CB -0.136 29.571 29.700 0.011 0.000 0.752 26 E HN 0.488 nan 8.360 nan 0.000 0.449 27 I N 1.678 122.258 120.570 0.017 0.000 2.179 27 I HA -0.284 3.900 4.170 0.024 0.000 0.242 27 I C 2.419 178.552 176.117 0.026 0.000 1.088 27 I CA 1.464 62.775 61.300 0.018 0.000 1.357 27 I CB -1.390 36.623 38.000 0.022 0.000 1.051 27 I HN 0.260 nan 8.210 nan 0.000 0.409 28 Q N -0.119 119.701 119.800 0.034 0.000 2.226 28 Q HA -0.218 4.137 4.340 0.024 0.000 0.204 28 Q C 2.267 178.297 176.000 0.050 0.000 0.975 28 Q CA 1.253 57.084 55.803 0.048 0.000 0.866 28 Q CB -0.288 28.477 28.738 0.046 0.000 0.915 28 Q HN 0.458 nan 8.270 nan 0.000 0.440 29 R N 0.947 121.468 120.500 0.036 0.000 2.115 29 R HA -0.060 4.294 4.340 0.024 0.000 0.226 29 R C 1.925 178.244 176.300 0.031 0.000 1.100 29 R CA 0.800 56.921 56.100 0.035 0.000 0.980 29 R CB -0.047 30.267 30.300 0.024 0.000 0.875 29 R HN 0.180 nan 8.270 nan 0.000 0.445 30 I N 0.056 120.636 120.570 0.017 0.000 2.202 30 I HA -0.242 3.943 4.170 0.024 0.000 0.242 30 I C 2.133 178.246 176.117 -0.007 0.000 1.091 30 I CA 0.936 62.234 61.300 -0.004 0.000 1.368 30 I CB -0.209 37.781 38.000 -0.018 0.000 1.058 30 I HN 0.006 nan 8.210 nan 0.000 0.410 31 V N 0.893 120.814 119.914 0.012 0.000 2.282 31 V HA -0.341 3.793 4.120 0.024 0.000 0.249 31 V C 2.116 178.272 176.094 0.104 0.000 1.057 31 V CA 2.163 64.472 62.300 0.016 0.000 1.032 31 V CB -0.653 31.219 31.823 0.081 0.000 0.645 31 V HN 0.426 nan 8.190 nan 0.000 0.447 32 D N -0.284 120.208 120.400 0.154 0.000 2.144 32 D HA -0.148 4.506 4.640 0.024 0.000 0.199 32 D C 1.922 178.321 176.300 0.164 0.000 0.984 32 D CA 1.339 55.466 54.000 0.210 0.000 0.834 32 D CB -0.334 40.548 40.800 0.138 0.000 0.955 32 D HN 0.432 nan 8.370 nan 0.000 0.465 33 D N -0.067 120.383 120.400 0.082 0.000 2.144 33 D HA -0.074 4.580 4.640 0.024 0.000 0.200 33 D C 2.149 178.469 176.300 0.033 0.000 0.978 33 D CA 0.500 54.532 54.000 0.055 0.000 0.833 33 D CB -0.179 40.633 40.800 0.020 0.000 0.961 33 D HN 0.230 nan 8.370 nan 0.000 0.470 34 M N -0.634 118.951 119.600 -0.024 0.000 2.117 34 M HA -0.135 4.359 4.480 0.024 0.000 0.262 34 M C 1.831 178.052 176.300 -0.133 0.000 1.065 34 M CA 1.010 56.237 55.300 -0.122 0.000 1.114 34 M CB -0.134 32.331 32.600 -0.225 0.000 1.361 34 M HN -0.062 nan 8.290 nan 0.000 0.408 35 F N 0.890 120.820 119.950 -0.034 0.000 2.095 35 F HA -0.233 4.308 4.527 0.023 0.000 0.298 35 F C 2.417 178.232 175.800 0.026 0.000 1.104 35 F CA 1.654 59.619 58.000 -0.059 0.000 1.232 35 F CB -0.709 38.331 39.000 0.067 0.000 0.987 35 F HN 0.188 nan 8.300 nan 0.000 0.475 36 E N -0.732 119.654 120.200 0.310 0.000 2.085 36 E HA -0.196 4.168 4.350 0.024 0.000 0.194 36 E C 2.119 178.816 176.600 0.162 0.000 0.994 36 E CA 1.896 58.447 56.400 0.252 0.000 0.801 36 E CB -0.286 29.509 29.700 0.157 0.000 0.743 36 E HN 0.359 nan 8.360 nan 0.000 0.453 37 T N 1.273 115.874 114.554 0.079 0.000 2.737 37 T HA -0.177 4.187 4.350 0.024 0.000 0.265 37 T C 1.833 176.540 174.700 0.011 0.000 1.038 37 T CA 1.210 63.330 62.100 0.032 0.000 1.144 37 T CB -0.163 68.701 68.868 -0.008 0.000 0.866 37 T HN 0.187 nan 8.240 nan 0.000 0.434 38 M N -0.013 119.554 119.600 -0.055 0.000 2.065 38 M HA -0.163 4.331 4.480 0.024 0.000 0.259 38 M C 1.982 178.238 176.300 -0.073 0.000 1.069 38 M CA 1.873 57.095 55.300 -0.130 0.000 1.110 38 M CB -0.297 32.133 32.600 -0.283 0.000 1.328 38 M HN 0.239 nan 8.290 nan 0.000 0.405 39 Y N 0.297 120.650 120.300 0.088 0.000 2.181 39 Y HA -0.135 4.429 4.550 0.024 0.000 0.288 39 Y C 2.684 178.611 175.900 0.044 0.000 1.146 39 Y CA 1.451 59.592 58.100 0.068 0.000 1.164 39 Y CB -1.360 37.143 38.460 0.072 0.000 0.982 39 Y HN 0.395 nan 8.280 nan 0.000 0.515 40 A N 0.074 123.009 122.820 0.191 0.000 1.908 40 A HA -0.165 4.169 4.320 0.024 0.000 0.218 40 A C 1.971 179.604 177.584 0.083 0.000 1.181 40 A CA 1.829 53.935 52.037 0.115 0.000 0.627 40 A CB -0.389 18.664 19.000 0.088 0.000 0.818 40 A HN 0.336 nan 8.150 nan 0.000 0.445 41 E N -0.537 119.702 120.200 0.066 0.000 2.489 41 E HA 0.047 4.411 4.350 0.024 0.000 0.193 41 E C -0.401 176.226 176.600 0.046 0.000 1.057 41 E CA 0.367 56.796 56.400 0.049 0.000 0.866 41 E CB -0.156 29.565 29.700 0.034 0.000 0.916 41 E HN 0.710 nan 8.360 nan 0.000 0.500 42 E N -0.408 119.831 120.200 0.065 0.000 2.358 42 E HA -0.145 4.220 4.350 0.024 0.000 0.246 42 E C 0.194 176.812 176.600 0.031 0.000 1.127 42 E CA 0.396 56.835 56.400 0.066 0.000 0.726 42 E CB -1.467 28.264 29.700 0.052 0.000 1.272 42 E HN 0.286 nan 8.360 nan 0.000 0.390 43 G N 0.116 108.916 108.800 0.001 0.000 2.509 43 G HA2 0.629 4.603 3.960 0.024 0.000 0.328 43 G HA3 0.629 4.603 3.960 0.024 0.000 0.328 43 G C 0.741 175.607 174.900 -0.057 0.000 1.194 43 G CA -0.436 44.642 45.100 -0.037 0.000 0.967 43 G HN 0.243 nan 8.290 nan 0.000 0.488 44 I N -2.365 118.163 120.570 -0.070 0.000 4.018 44 I HA 0.544 4.728 4.170 0.024 0.000 0.337 44 I C 0.658 176.728 176.117 -0.078 0.000 1.327 44 I CA -0.239 61.026 61.300 -0.058 0.000 1.100 44 I CB 0.538 38.511 38.000 -0.046 0.000 1.025 44 I HN 0.549 nan 8.210 nan 0.000 0.396 45 G N 1.320 110.056 108.800 -0.107 0.000 2.632 45 G HA2 0.642 4.616 3.960 0.024 0.000 0.292 45 G HA3 0.642 4.616 3.960 0.024 0.000 0.292 45 G C -2.279 172.557 174.900 -0.106 0.000 1.465 45 G CA -0.554 44.484 45.100 -0.102 0.000 0.824 45 G HN 0.053 nan 8.290 nan 0.000 0.509 46 L N 0.191 121.342 121.223 -0.120 0.000 2.513 46 L HA 0.842 5.196 4.340 0.024 0.000 0.261 46 L C -0.388 176.413 176.870 -0.115 0.000 0.945 46 L CA -0.364 54.400 54.840 -0.127 0.000 0.848 46 L CB 2.136 44.087 42.059 -0.181 0.000 1.334 46 L HN 1.239 nan 8.230 nan 0.000 0.407 47 A N 2.855 125.602 122.820 -0.121 0.000 2.330 47 A HA 0.768 5.102 4.320 0.024 0.000 0.327 47 A C 0.926 178.432 177.584 -0.129 0.000 1.155 47 A CA 0.022 52.008 52.037 -0.085 0.000 0.803 47 A CB 1.453 20.458 19.000 0.009 0.000 1.208 47 A HN 1.248 nan 8.150 nan 0.000 0.477 48 A N 1.901 124.657 122.820 -0.106 0.000 1.915 48 A HA -0.171 4.163 4.320 0.024 0.000 0.220 48 A C 2.093 179.567 177.584 -0.183 0.000 1.198 48 A CA 2.988 54.946 52.037 -0.132 0.000 0.647 48 A CB -1.515 17.421 19.000 -0.107 0.000 0.825 48 A HN 0.951 nan 8.150 nan 0.000 0.456 49 T N 0.247 114.717 114.554 -0.140 0.000 2.680 49 T HA -0.290 4.074 4.350 0.024 0.000 0.268 49 T C 1.856 176.482 174.700 -0.123 0.000 1.033 49 T CA 2.027 64.056 62.100 -0.118 0.000 1.152 49 T CB -0.437 68.475 68.868 0.073 0.000 0.859 49 T HN 0.730 nan 8.240 nan 0.000 0.452 50 Q N 0.506 120.212 119.800 -0.157 0.000 2.364 50 Q HA 0.007 4.362 4.340 0.024 0.000 0.207 50 Q C 1.982 177.926 176.000 -0.094 0.000 0.970 50 Q CA 0.917 56.638 55.803 -0.137 0.000 0.888 50 Q CB -0.140 28.464 28.738 -0.222 0.000 0.951 50 Q HN 0.620 nan 8.270 nan 0.000 0.469 51 V N -3.155 116.683 119.914 -0.127 0.000 3.121 51 V HA 0.225 4.359 4.120 0.024 0.000 0.344 51 V C -0.200 175.811 176.094 -0.138 0.000 1.390 51 V CA 0.026 62.263 62.300 -0.106 0.000 1.177 51 V CB 0.109 31.874 31.823 -0.096 0.000 1.163 51 V HN 0.138 nan 8.190 nan 0.000 0.484 52 D N 0.513 120.796 120.400 -0.195 0.000 2.870 52 D HA -0.210 4.445 4.640 0.024 0.000 0.228 52 D C -0.265 175.760 176.300 -0.458 0.000 1.147 52 D CA 1.067 54.900 54.000 -0.278 0.000 0.757 52 D CB -1.340 39.427 40.800 -0.055 0.000 1.091 52 D HN 0.714 nan 8.370 nan 0.000 0.429 53 I N 0.745 121.001 120.570 -0.523 0.000 2.382 53 I HA 0.198 4.382 4.170 0.024 0.000 0.285 53 I C 0.245 176.075 176.117 -0.479 0.000 1.007 53 I CA -0.776 60.303 61.300 -0.368 0.000 1.142 53 I CB 1.258 39.150 38.000 -0.179 0.000 1.289 53 I HN -0.006 nan 8.210 nan 0.000 0.453 54 H N 5.206 124.271 119.070 -0.008 0.000 2.638 54 H HA 0.339 4.909 4.556 0.023 0.000 0.232 54 H C -0.569 174.758 175.328 -0.002 0.000 1.756 54 H CA -0.102 55.944 56.048 -0.004 0.000 1.234 54 H CB 0.014 29.774 29.762 -0.002 0.000 1.616 54 H HN 0.499 nan 8.280 nan 0.000 0.510 55 Q N 0.344 120.159 119.800 0.026 0.000 2.451 55 Q HA 0.387 4.741 4.340 0.024 0.000 0.281 55 Q C -0.126 175.882 176.000 0.014 0.000 1.099 55 Q CA -1.176 54.642 55.803 0.024 0.000 0.806 55 Q CB 2.399 31.141 28.738 0.006 0.000 1.419 55 Q HN 0.449 nan 8.270 nan 0.000 0.427 56 R N 1.477 121.987 120.500 0.018 0.000 3.641 56 R HA 0.225 4.579 4.340 0.024 0.000 0.189 56 R C -0.565 175.739 176.300 0.006 0.000 1.706 56 R CA 0.374 56.483 56.100 0.015 0.000 1.311 56 R CB -0.760 29.549 30.300 0.015 0.000 1.330 56 R HN 0.333 nan 8.270 nan 0.000 0.727 57 I N 2.347 122.914 120.570 -0.006 0.000 2.466 57 I HA 0.397 4.581 4.170 0.024 0.000 0.289 57 I C -0.349 175.745 176.117 -0.038 0.000 1.026 57 I CA -0.705 60.584 61.300 -0.019 0.000 1.078 57 I CB 1.964 39.943 38.000 -0.035 0.000 1.249 57 I HN 0.177 nan 8.210 nan 0.000 0.429 58 I N 6.533 127.081 120.570 -0.035 0.000 2.545 58 I HA 0.522 4.706 4.170 0.024 0.000 0.292 58 I C -0.650 175.393 176.117 -0.123 0.000 1.040 58 I CA -1.031 60.234 61.300 -0.059 0.000 1.068 58 I CB 2.349 40.349 38.000 -0.000 0.000 1.251 58 I HN 0.280 nan 8.210 nan 0.000 0.424 59 V N 4.369 124.133 119.914 -0.249 0.000 2.604 59 V HA 0.750 4.884 4.120 0.024 0.000 0.305 59 V C -0.709 175.221 176.094 -0.273 0.000 1.043 59 V CA -0.441 61.580 62.300 -0.465 0.000 0.888 59 V CB 1.856 32.934 31.823 -1.242 0.000 0.995 59 V HN 0.626 nan 8.190 nan 0.000 0.429 60 I N 2.875 123.403 120.570 -0.070 0.000 2.865 60 I HA 0.673 4.857 4.170 0.024 0.000 0.302 60 I C -1.591 174.627 176.117 0.169 0.000 1.140 60 I CA -0.224 61.094 61.300 0.030 0.000 1.021 60 I CB 2.575 40.607 38.000 0.053 0.000 1.233 60 I HN 0.810 nan 8.210 nan 0.000 0.427 61 D N 3.465 123.927 120.400 0.103 0.000 2.351 61 D HA 0.200 4.854 4.640 0.024 0.000 0.235 61 D C -0.090 176.260 176.300 0.082 0.000 1.331 61 D CA -0.271 53.810 54.000 0.135 0.000 0.959 61 D CB 1.570 42.504 40.800 0.223 0.000 1.432 61 D HN 0.271 nan 8.370 nan 0.000 0.544 62 V N 1.377 121.328 119.914 0.062 0.000 3.596 62 V HA 0.274 4.409 4.120 0.024 0.000 0.289 62 V C 0.955 177.073 176.094 0.040 0.000 1.336 62 V CA 0.255 62.577 62.300 0.037 0.000 1.137 62 V CB -0.686 31.150 31.823 0.021 0.000 0.966 62 V HN 0.470 nan 8.190 nan 0.000 0.428 63 S N 0.571 116.304 115.700 0.055 0.000 2.568 63 S HA 0.147 4.632 4.470 0.024 0.000 0.282 63 S C 0.811 175.434 174.600 0.039 0.000 1.338 63 S CA 0.239 58.465 58.200 0.042 0.000 1.045 63 S CB 1.201 64.426 63.200 0.043 0.000 0.873 63 S HN 0.487 nan 8.310 nan 0.000 0.516 64 E N 1.812 122.026 120.200 0.024 0.000 2.268 64 E HA -0.014 4.350 4.350 0.024 0.000 0.195 64 E C 1.085 177.696 176.600 0.018 0.000 0.995 64 E CA 0.897 57.308 56.400 0.018 0.000 0.836 64 E CB -0.128 29.578 29.700 0.009 0.000 0.763 64 E HN 0.645 nan 8.360 nan 0.000 0.491 65 N N 0.525 119.233 118.700 0.014 0.000 2.280 65 N HA 0.039 4.794 4.740 0.024 0.000 0.192 65 N C -0.497 175.015 175.510 0.003 0.000 1.109 65 N CA 0.112 53.163 53.050 0.002 0.000 0.855 65 N CB 0.452 38.934 38.487 -0.010 0.000 0.974 65 N HN -0.030 nan 8.380 nan 0.000 0.482 66 R N 1.343 121.868 120.500 0.042 0.000 3.336 66 R HA -0.139 4.216 4.340 0.024 0.000 0.260 66 R C -0.886 175.422 176.300 0.014 0.000 1.032 66 R CA 0.934 57.091 56.100 0.095 0.000 0.693 66 R CB -2.623 27.730 30.300 0.090 0.000 1.134 66 R HN 0.451 nan 8.270 nan 0.000 0.433 67 D N -1.289 119.118 120.400 0.012 0.000 2.760 67 D HA 0.142 4.796 4.640 0.024 0.000 0.314 67 D C -0.344 175.945 176.300 -0.017 0.000 1.464 67 D CA -0.343 53.635 54.000 -0.038 0.000 0.797 67 D CB 0.414 41.180 40.800 -0.057 0.000 1.149 67 D HN 0.364 nan 8.370 nan 0.000 0.455 68 E N 0.785 121.004 120.200 0.031 0.000 2.402 68 E HA 0.339 4.703 4.350 0.024 0.000 0.244 68 E C -0.684 175.950 176.600 0.057 0.000 0.945 68 E CA -0.585 55.829 56.400 0.023 0.000 0.774 68 E CB 1.652 31.370 29.700 0.030 0.000 1.296 68 E HN 0.029 nan 8.360 nan 0.000 0.414 69 R N 2.472 122.964 120.500 -0.013 0.000 2.265 69 R HA 0.455 4.809 4.340 0.024 0.000 0.314 69 R C -0.464 175.922 176.300 0.142 0.000 1.053 69 R CA -0.330 55.768 56.100 -0.004 0.000 0.931 69 R CB 1.132 31.148 30.300 -0.473 0.000 1.024 69 R HN 0.325 nan 8.270 nan 0.000 0.457 70 L N 3.615 125.022 121.223 0.307 0.000 2.362 70 L HA 0.524 4.878 4.340 0.024 0.000 0.275 70 L C -1.264 175.765 176.870 0.264 0.000 0.998 70 L CA -1.013 53.951 54.840 0.206 0.000 0.820 70 L CB 2.021 44.169 42.059 0.150 0.000 1.270 70 L HN 0.362 nan 8.230 nan 0.000 0.415 71 V N 5.639 125.682 119.914 0.214 0.000 2.487 71 V HA 0.469 4.603 4.120 0.024 0.000 0.298 71 V C -0.755 175.491 176.094 0.254 0.000 1.028 71 V CA -0.542 61.875 62.300 0.195 0.000 0.860 71 V CB 1.935 33.878 31.823 0.201 0.000 0.991 71 V HN 0.448 nan 8.190 nan 0.000 0.427 72 L N 6.382 127.704 121.223 0.166 0.000 2.343 72 L HA 0.614 4.968 4.340 0.024 0.000 0.278 72 L C -0.510 176.405 176.870 0.074 0.000 0.996 72 L CA 0.053 54.984 54.840 0.151 0.000 0.831 72 L CB 1.510 43.625 42.059 0.094 0.000 1.232 72 L HN 0.481 nan 8.230 nan 0.000 0.413 73 I N 4.008 124.621 120.570 0.073 0.000 2.406 73 I HA 0.392 4.576 4.170 0.024 0.000 0.290 73 I C -0.149 175.972 176.117 0.007 0.000 0.999 73 I CA -0.550 60.773 61.300 0.039 0.000 1.124 73 I CB 1.308 39.340 38.000 0.055 0.000 1.289 73 I HN 0.569 nan 8.210 nan 0.000 0.441 74 N N 3.926 122.626 118.700 0.001 0.000 2.738 74 N HA -0.118 4.636 4.740 0.024 0.000 0.249 74 N C -2.440 173.048 175.510 -0.036 0.000 1.047 74 N CA 0.249 53.292 53.050 -0.012 0.000 0.707 74 N CB -1.280 37.201 38.487 -0.010 0.000 0.937 74 N HN 0.353 nan 8.380 nan 0.000 0.545 75 P HA 0.084 nan 4.420 nan 0.000 0.269 75 P C -0.158 177.112 177.300 -0.050 0.000 1.209 75 P CA 0.531 63.594 63.100 -0.062 0.000 0.776 75 P CB 1.011 32.692 31.700 -0.032 0.000 0.876 76 E N 2.678 122.837 120.200 -0.068 0.000 2.246 76 E HA 0.263 4.627 4.350 0.024 0.000 0.266 76 E C -1.355 175.219 176.600 -0.043 0.000 0.880 76 E CA -1.054 55.318 56.400 -0.047 0.000 0.762 76 E CB 1.576 31.247 29.700 -0.048 0.000 1.180 76 E HN 0.267 nan 8.360 nan 0.000 0.416 77 L N 6.285 127.494 121.223 -0.024 0.000 2.385 77 L HA 0.148 4.502 4.340 0.024 0.000 0.281 77 L C 0.466 177.326 176.870 -0.017 0.000 1.106 77 L CA 0.229 55.059 54.840 -0.017 0.000 0.856 77 L CB 0.273 42.329 42.059 -0.005 0.000 1.186 77 L HN 0.785 nan 8.230 nan 0.000 0.453 78 L N 3.127 124.338 121.223 -0.020 0.000 2.071 78 L HA 0.225 4.579 4.340 0.024 0.000 0.201 78 L C 0.497 177.362 176.870 -0.009 0.000 1.076 78 L CA 0.688 55.518 54.840 -0.016 0.000 0.755 78 L CB -0.080 41.967 42.059 -0.020 0.000 0.915 78 L HN 0.628 nan 8.230 nan 0.000 0.445 79 E N -0.630 119.567 120.200 -0.006 0.000 2.429 79 E HA 0.462 4.827 4.350 0.024 0.000 0.276 79 E C -1.311 175.289 176.600 0.000 0.000 0.953 79 E CA -0.750 55.649 56.400 -0.002 0.000 0.787 79 E CB 2.597 32.296 29.700 -0.000 0.000 1.307 79 E HN 0.052 nan 8.360 nan 0.000 0.458 80 K N -0.750 119.650 120.400 0.001 0.000 2.551 80 K HA 0.759 5.093 4.320 0.024 0.000 0.269 80 K C -1.346 175.254 176.600 0.001 0.000 0.949 80 K CA -0.876 55.412 56.287 0.001 0.000 0.849 80 K CB 2.095 34.596 32.500 0.002 0.000 1.411 80 K HN 0.525 nan 8.250 nan 0.000 0.432 81 S N 0.133 115.832 115.700 -0.000 0.000 2.567 81 S HA 0.805 5.290 4.470 0.024 0.000 0.270 81 S C 0.029 174.626 174.600 -0.004 0.000 1.152 81 S CA -0.095 58.104 58.200 -0.001 0.000 0.835 81 S CB 1.034 64.234 63.200 -0.000 0.000 1.115 81 S HN 1.903 nan 8.310 nan 0.000 0.459 82 G N 1.250 110.047 108.800 -0.005 0.000 2.796 82 G HA2 0.210 4.185 3.960 0.024 0.000 0.571 82 G HA3 0.210 4.185 3.960 0.024 0.000 0.571 82 G C -1.274 173.619 174.900 -0.011 0.000 1.370 82 G CA 0.037 45.133 45.100 -0.007 0.000 0.856 82 G HN 1.171 nan 8.290 nan 0.000 0.538 83 E N -1.127 119.064 120.200 -0.014 0.000 2.340 83 E HA 0.837 5.201 4.350 0.024 0.000 0.273 83 E C 0.075 176.660 176.600 -0.024 0.000 0.891 83 E CA -0.096 56.291 56.400 -0.021 0.000 0.757 83 E CB 2.425 32.114 29.700 -0.019 0.000 1.231 83 E HN 0.854 nan 8.360 nan 0.000 0.439 84 T N -0.144 114.389 114.554 -0.035 0.000 2.658 84 T HA 0.801 5.165 4.350 0.024 0.000 0.305 84 T C -1.618 173.052 174.700 -0.049 0.000 1.551 84 T CA -0.182 61.897 62.100 -0.035 0.000 0.985 84 T CB 1.403 70.253 68.868 -0.030 0.000 1.731 84 T HN 0.855 nan 8.240 nan 0.000 0.486 85 G N 0.843 109.614 108.800 -0.048 0.000 2.498 85 G HA2 0.551 4.526 3.960 0.024 0.000 0.301 85 G HA3 0.551 4.526 3.960 0.024 0.000 0.301 85 G C -1.551 173.315 174.900 -0.057 0.000 1.577 85 G CA -0.137 44.926 45.100 -0.062 0.000 0.868 85 G HN 1.162 nan 8.290 nan 0.000 0.599 86 I N -2.245 118.283 120.570 -0.071 0.000 3.239 86 I HA 0.838 5.022 4.170 0.024 0.000 0.314 86 I C -0.526 175.535 176.117 -0.094 0.000 1.126 86 I CA -1.360 59.898 61.300 -0.070 0.000 0.973 86 I CB 2.520 40.479 38.000 -0.068 0.000 1.252 86 I HN 0.443 nan 8.210 nan 0.000 0.463 87 E N 2.211 122.357 120.200 -0.089 0.000 2.166 87 E HA 0.156 4.521 4.350 0.024 0.000 0.279 87 E C -0.864 175.630 176.600 -0.176 0.000 1.095 87 E CA -0.024 56.308 56.400 -0.114 0.000 0.888 87 E CB 0.539 30.195 29.700 -0.074 0.000 1.041 87 E HN 0.467 nan 8.360 nan 0.000 0.414 88 E N 1.773 121.791 120.200 -0.302 0.000 2.283 88 E HA 0.564 4.928 4.350 0.024 0.000 0.267 88 E C -0.144 176.126 176.600 -0.549 0.000 1.045 88 E CA -0.748 55.403 56.400 -0.415 0.000 0.884 88 E CB 1.655 31.061 29.700 -0.491 0.000 1.106 88 E HN 0.525 nan 8.360 nan 0.000 0.408 89 G N -0.096 108.501 108.800 -0.340 0.000 2.642 89 G HA2 0.519 4.493 3.960 0.024 0.000 0.293 89 G HA3 0.519 4.493 3.960 0.024 0.000 0.293 89 G C -1.623 173.329 174.900 0.086 0.000 1.341 89 G CA -0.354 44.678 45.100 -0.113 0.000 0.916 89 G HN 0.586 nan 8.290 nan 0.000 0.474 90 C N 1.192 120.674 119.300 0.303 0.000 2.783 90 C HA 0.531 5.005 4.460 0.024 0.000 0.312 90 C C 1.502 176.611 174.990 0.199 0.000 1.182 90 C CA -0.644 58.602 59.018 0.380 0.000 1.432 90 C CB 0.599 28.709 27.740 0.617 0.000 1.933 90 C HN 0.752 nan 8.230 nan 0.000 0.473 91 L N 2.792 124.102 121.223 0.145 0.000 2.275 91 L HA -0.014 4.341 4.340 0.024 0.000 0.215 91 L C 2.177 179.046 176.870 -0.001 0.000 1.119 91 L CA 1.214 56.086 54.840 0.054 0.000 0.790 91 L CB -0.143 41.945 42.059 0.048 0.000 0.919 91 L HN 0.788 nan 8.230 nan 0.000 0.443 92 S N -0.406 115.337 115.700 0.072 0.000 2.528 92 S HA 0.226 4.711 4.470 0.024 0.000 0.219 92 S C 0.931 175.495 174.600 -0.059 0.000 0.985 92 S CA 0.333 58.561 58.200 0.047 0.000 0.914 92 S CB 0.164 63.447 63.200 0.138 0.000 0.776 92 S HN 0.262 nan 8.310 nan 0.000 0.526 93 I N 2.884 123.439 120.570 -0.026 0.000 2.750 93 I HA 0.256 4.441 4.170 0.024 0.000 0.279 93 I C -2.832 173.269 176.117 -0.026 0.000 1.206 93 I CA -2.317 58.963 61.300 -0.034 0.000 1.101 93 I CB 1.091 39.090 38.000 -0.002 0.000 1.431 93 I HN -0.166 nan 8.210 nan 0.000 0.551 94 P HA -0.017 nan 4.420 nan 0.000 0.262 94 P C 0.313 177.604 177.300 -0.015 0.000 1.182 94 P CA 0.828 63.862 63.100 -0.110 0.000 0.761 94 P CB 0.616 32.199 31.700 -0.195 0.000 0.795 95 E N -1.168 119.041 120.200 0.014 0.000 3.975 95 E HA -0.201 4.164 4.350 0.024 0.000 0.342 95 E C -0.122 176.511 176.600 0.054 0.000 0.677 95 E CA 0.984 57.402 56.400 0.030 0.000 1.238 95 E CB -1.032 28.680 29.700 0.021 0.000 1.665 95 E HN 0.623 nan 8.360 nan 0.000 0.429 96 Q N 1.005 120.860 119.800 0.091 0.000 2.241 96 Q HA 0.449 4.803 4.340 0.024 0.000 0.254 96 Q C 0.343 176.468 176.000 0.209 0.000 0.917 96 Q CA 0.085 55.973 55.803 0.142 0.000 0.919 96 Q CB 1.438 30.269 28.738 0.155 0.000 1.237 96 Q HN 0.186 nan 8.270 nan 0.000 0.434 97 R N 0.271 120.862 120.500 0.151 0.000 2.837 97 R HA 0.942 5.297 4.340 0.024 0.000 0.271 97 R C -1.102 175.241 176.300 0.071 0.000 0.993 97 R CA -1.152 54.980 56.100 0.053 0.000 0.931 97 R CB 1.925 32.207 30.300 -0.030 0.000 1.206 97 R HN 0.633 nan 8.270 nan 0.000 0.474 98 A N 1.675 124.458 122.820 -0.062 0.000 2.582 98 A HA 0.345 4.679 4.320 0.024 0.000 0.297 98 A C -1.508 176.028 177.584 -0.081 0.000 1.059 98 A CA -0.800 51.255 52.037 0.030 0.000 0.705 98 A CB 1.548 20.705 19.000 0.261 0.000 1.279 98 A HN 0.723 nan 8.150 nan 0.000 0.404 99 L N 2.792 123.995 121.223 -0.033 0.000 2.367 99 L HA 0.656 5.010 4.340 0.024 0.000 0.275 99 L C -0.179 176.670 176.870 -0.035 0.000 1.129 99 L CA -0.373 54.432 54.840 -0.057 0.000 0.839 99 L CB 0.954 42.991 42.059 -0.036 0.000 1.133 99 L HN 0.915 nan 8.230 nan 0.000 0.453 100 V N 2.485 122.348 119.914 -0.085 0.000 2.914 100 V HA 0.704 4.839 4.120 0.024 0.000 0.314 100 V C -2.669 173.320 176.094 -0.175 0.000 1.084 100 V CA -2.321 59.909 62.300 -0.117 0.000 0.963 100 V CB 1.434 33.162 31.823 -0.158 0.000 1.025 100 V HN 0.647 nan 8.190 nan 0.000 0.432 101 P HA 0.560 nan 4.420 nan 0.000 0.280 101 P C -0.878 176.289 177.300 -0.222 0.000 1.244 101 P CA -0.226 62.773 63.100 -0.168 0.000 0.784 101 P CB 0.587 32.218 31.700 -0.116 0.000 0.913 102 R N 1.288 121.706 120.500 -0.136 0.000 2.799 102 R HA 0.720 5.075 4.340 0.024 0.000 0.270 102 R C -0.721 175.542 176.300 -0.061 0.000 1.010 102 R CA -1.148 54.886 56.100 -0.111 0.000 0.916 102 R CB 1.758 32.002 30.300 -0.093 0.000 1.228 102 R HN 0.469 nan 8.270 nan 0.000 0.469 103 A N 0.622 123.417 122.820 -0.041 0.000 2.407 103 A HA 0.089 4.423 4.320 0.024 0.000 0.248 103 A C 1.056 178.628 177.584 -0.020 0.000 1.082 103 A CA -0.005 52.019 52.037 -0.022 0.000 0.785 103 A CB 0.364 19.358 19.000 -0.011 0.000 1.020 103 A HN 0.876 nan 8.150 nan 0.000 0.489 104 E N 0.806 120.996 120.200 -0.015 0.000 2.170 104 E HA -0.007 4.357 4.350 0.024 0.000 0.191 104 E C -0.074 176.522 176.600 -0.006 0.000 0.981 104 E CA 0.780 57.173 56.400 -0.013 0.000 0.830 104 E CB 0.069 29.762 29.700 -0.011 0.000 0.775 104 E HN 0.623 nan 8.360 nan 0.000 0.470 105 K N 0.728 121.127 120.400 -0.003 0.000 2.371 105 K HA 0.373 4.707 4.320 0.024 0.000 0.251 105 K C -1.039 175.564 176.600 0.003 0.000 0.934 105 K CA -0.715 55.573 56.287 0.002 0.000 0.798 105 K CB 2.762 35.264 32.500 0.003 0.000 1.204 105 K HN -0.022 nan 8.250 nan 0.000 0.427 106 V N -0.768 119.151 119.914 0.008 0.000 2.888 106 V HA 0.585 4.719 4.120 0.024 0.000 0.309 106 V C -1.265 174.835 176.094 0.010 0.000 1.114 106 V CA -0.978 61.326 62.300 0.008 0.000 0.940 106 V CB 1.847 33.675 31.823 0.009 0.000 1.021 106 V HN 0.763 nan 8.190 nan 0.000 0.426 107 K N 4.984 125.386 120.400 0.004 0.000 2.358 107 K HA 0.827 5.162 4.320 0.024 0.000 0.260 107 K C -0.755 175.837 176.600 -0.013 0.000 0.956 107 K CA -0.685 55.603 56.287 0.002 0.000 0.834 107 K CB 1.595 34.096 32.500 0.001 0.000 1.102 107 K HN 0.994 nan 8.250 nan 0.000 0.431 108 I N -0.398 120.157 120.570 -0.025 0.000 3.002 108 I HA 0.633 4.818 4.170 0.024 0.000 0.310 108 I C -1.146 174.896 176.117 -0.125 0.000 1.087 108 I CA -1.290 59.972 61.300 -0.063 0.000 1.017 108 I CB 2.204 40.167 38.000 -0.062 0.000 1.226 108 I HN 0.566 nan 8.210 nan 0.000 0.443 109 R N 2.906 123.307 120.500 -0.166 0.000 2.480 109 R HA 0.877 5.231 4.340 0.024 0.000 0.306 109 R C -1.328 174.770 176.300 -0.337 0.000 0.958 109 R CA -0.309 55.643 56.100 -0.247 0.000 0.861 109 R CB 1.915 32.130 30.300 -0.142 0.000 1.171 109 R HN 1.042 nan 8.270 nan 0.000 0.445 110 A N 4.200 126.645 122.820 -0.624 0.000 2.533 110 A HA 0.632 4.966 4.320 0.024 0.000 0.293 110 A C -1.725 175.603 177.584 -0.427 0.000 1.228 110 A CA -0.810 50.914 52.037 -0.521 0.000 0.689 110 A CB 1.353 20.052 19.000 -0.503 0.000 1.303 110 A HN 0.582 nan 8.150 nan 0.000 0.444 111 L N 1.259 122.434 121.223 -0.079 0.000 2.334 111 L HA 0.442 4.796 4.340 0.024 0.000 0.276 111 L C -0.534 176.544 176.870 0.347 0.000 1.014 111 L CA -0.949 53.975 54.840 0.140 0.000 0.815 111 L CB 1.887 43.993 42.059 0.078 0.000 1.268 111 L HN 0.987 nan 8.230 nan 0.000 0.428 112 D N 0.868 121.505 120.400 0.395 0.000 2.478 112 D HA 0.112 4.766 4.640 0.024 0.000 0.269 112 D C 0.925 177.312 176.300 0.146 0.000 1.232 112 D CA -0.631 53.529 54.000 0.266 0.000 1.059 112 D CB 0.625 41.467 40.800 0.069 0.000 1.104 112 D HN 0.348 nan 8.370 nan 0.000 0.566 113 R N -1.007 119.554 120.500 0.102 0.000 2.200 113 R HA -0.102 4.253 4.340 0.024 0.000 0.234 113 R C 0.131 176.471 176.300 0.067 0.000 1.127 113 R CA 1.315 57.468 56.100 0.088 0.000 0.989 113 R CB -0.058 30.293 30.300 0.086 0.000 0.869 113 R HN 0.410 nan 8.270 nan 0.000 0.459 114 D N -1.083 119.353 120.400 0.059 0.000 2.388 114 D HA 0.138 4.792 4.640 0.024 0.000 0.221 114 D C 0.541 176.876 176.300 0.058 0.000 1.133 114 D CA 0.713 54.742 54.000 0.048 0.000 0.831 114 D CB 0.766 41.586 40.800 0.033 0.000 0.962 114 D HN 0.407 nan 8.370 nan 0.000 0.502 115 G N 1.875 110.721 108.800 0.077 0.000 2.225 115 G HA2 -0.340 3.634 3.960 0.024 0.000 0.267 115 G HA3 -0.340 3.634 3.960 0.024 0.000 0.267 115 G C 0.062 175.013 174.900 0.086 0.000 1.024 115 G CA 0.244 45.391 45.100 0.077 0.000 0.784 115 G HN 0.332 nan 8.290 nan 0.000 0.507 116 K N 1.141 121.608 120.400 0.112 0.000 2.183 116 K HA 0.512 4.846 4.320 0.024 0.000 0.274 116 K C -2.434 174.287 176.600 0.203 0.000 1.009 116 K CA -2.078 54.281 56.287 0.120 0.000 0.888 116 K CB 2.077 34.634 32.500 0.095 0.000 1.078 116 K HN 0.088 nan 8.250 nan 0.000 0.459 117 P HA 0.104 nan 4.420 nan 0.000 0.276 117 P C -1.117 176.311 177.300 0.214 0.000 1.230 117 P CA -0.237 62.933 63.100 0.116 0.000 0.776 117 P CB 0.291 32.016 31.700 0.041 0.000 0.888 118 F N -0.971 118.989 119.950 0.017 0.000 2.645 118 F HA 0.670 5.211 4.527 0.023 0.000 0.310 118 F C -0.900 174.910 175.800 0.016 0.000 1.102 118 F CA -1.345 56.665 58.000 0.017 0.000 0.952 118 F CB 1.519 40.530 39.000 0.019 0.000 1.326 118 F HN 0.161 nan 8.300 nan 0.000 0.456 119 E N 1.726 122.002 120.200 0.126 0.000 2.195 119 E HA 0.659 5.023 4.350 0.024 0.000 0.271 119 E C -1.876 174.813 176.600 0.148 0.000 0.923 119 E CA -1.131 55.283 56.400 0.022 0.000 0.790 119 E CB 2.894 32.608 29.700 0.022 0.000 1.155 119 E HN 0.697 nan 8.360 nan 0.000 0.402 120 L N 1.878 123.150 121.223 0.082 0.000 2.470 120 L HA 0.332 4.686 4.340 0.024 0.000 0.268 120 L C -1.327 175.583 176.870 0.067 0.000 0.964 120 L CA -0.198 54.721 54.840 0.132 0.000 0.839 120 L CB 1.902 44.098 42.059 0.229 0.000 1.276 120 L HN 0.447 nan 8.230 nan 0.000 0.403 121 E N 3.832 124.069 120.200 0.061 0.000 2.134 121 E HA 0.724 5.089 4.350 0.024 0.000 0.278 121 E C -0.934 175.691 176.600 0.041 0.000 0.959 121 E CA -0.560 55.864 56.400 0.039 0.000 0.783 121 E CB 1.618 31.337 29.700 0.032 0.000 1.095 121 E HN 0.721 nan 8.360 nan 0.000 0.399 122 A N 3.608 126.449 122.820 0.034 0.000 2.384 122 A HA 0.677 5.011 4.320 0.024 0.000 0.312 122 A C -1.021 176.575 177.584 0.021 0.000 1.113 122 A CA -0.731 51.325 52.037 0.033 0.000 0.779 122 A CB 1.274 20.298 19.000 0.040 0.000 1.307 122 A HN 0.691 nan 8.150 nan 0.000 0.436 123 D N -1.153 119.257 120.400 0.017 0.000 2.798 123 D HA 0.664 5.318 4.640 0.024 0.000 0.308 123 D C 0.629 176.933 176.300 0.006 0.000 1.187 123 D CA 0.195 54.201 54.000 0.009 0.000 1.033 123 D CB 0.039 40.843 40.800 0.007 0.000 1.445 123 D HN 1.733 nan 8.370 nan 0.000 0.550 124 G N -0.607 108.193 108.800 -0.000 0.000 2.581 124 G HA2 -0.301 3.674 3.960 0.024 0.000 0.291 124 G HA3 -0.301 3.674 3.960 0.024 0.000 0.291 124 G C 0.753 175.649 174.900 -0.007 0.000 1.277 124 G CA 0.564 45.661 45.100 -0.004 0.000 0.959 124 G HN 0.948 nan 8.290 nan 0.000 0.554 125 L N -0.436 120.782 121.223 -0.009 0.000 2.013 125 L HA -0.026 4.328 4.340 0.024 0.000 0.212 125 L C 2.808 179.674 176.870 -0.006 0.000 1.073 125 L CA 3.013 57.845 54.840 -0.014 0.000 0.753 125 L CB -1.017 41.033 42.059 -0.015 0.000 0.890 125 L HN 0.787 nan 8.230 nan 0.000 0.432 126 L N -0.119 121.108 121.223 0.007 0.000 1.990 126 L HA -0.223 4.131 4.340 0.024 0.000 0.213 126 L C 2.536 179.418 176.870 0.020 0.000 1.072 126 L CA 2.385 57.236 54.840 0.019 0.000 0.755 126 L CB -1.267 40.810 42.059 0.030 0.000 0.889 126 L HN 0.315 nan 8.230 nan 0.000 0.432 127 A N -0.612 122.217 122.820 0.016 0.000 1.908 127 A HA -0.212 4.122 4.320 0.024 0.000 0.218 127 A C 2.308 179.899 177.584 0.011 0.000 1.181 127 A CA 2.218 54.263 52.037 0.014 0.000 0.627 127 A CB -0.902 18.102 19.000 0.008 0.000 0.818 127 A HN 0.551 nan 8.150 nan 0.000 0.445 128 I N -1.195 119.375 120.570 -0.000 0.000 2.202 128 I HA -0.279 3.906 4.170 0.024 0.000 0.242 128 I C 2.699 178.827 176.117 0.018 0.000 1.091 128 I CA 1.216 62.513 61.300 -0.005 0.000 1.368 128 I CB -0.378 37.606 38.000 -0.027 0.000 1.058 128 I HN 0.556 nan 8.210 nan 0.000 0.410 129 C N 1.278 120.581 119.300 0.005 0.000 2.413 129 C HA -0.172 4.302 4.460 0.024 0.000 0.276 129 C C 2.749 177.776 174.990 0.061 0.000 1.236 129 C CA 0.861 59.883 59.018 0.006 0.000 1.735 129 C CB -0.883 26.846 27.740 -0.019 0.000 2.031 129 C HN 0.406 nan 8.230 nan 0.000 0.474 130 I N 0.316 120.917 120.570 0.052 0.000 2.264 130 I HA -0.276 3.908 4.170 0.024 0.000 0.248 130 I C 2.689 178.850 176.117 0.072 0.000 1.111 130 I CA 1.759 63.096 61.300 0.061 0.000 1.382 130 I CB -0.508 37.520 38.000 0.047 0.000 1.060 130 I HN 0.539 nan 8.210 nan 0.000 0.418 131 Q N -0.665 119.175 119.800 0.067 0.000 2.083 131 Q HA -0.242 4.112 4.340 0.024 0.000 0.198 131 Q C 2.109 178.164 176.000 0.092 0.000 0.969 131 Q CA 1.533 57.372 55.803 0.061 0.000 0.838 131 Q CB -0.238 28.517 28.738 0.029 0.000 0.900 131 Q HN 0.586 nan 8.270 nan 0.000 0.436 132 H N 0.419 119.491 119.070 0.004 0.000 2.387 132 H HA -0.127 4.441 4.556 0.020 0.000 0.299 132 H C 1.669 177.009 175.328 0.021 0.000 1.099 132 H CA 1.440 57.488 56.048 -0.000 0.000 1.315 132 H CB 0.455 30.221 29.762 0.006 0.000 1.380 132 H HN 0.106 nan 8.280 nan 0.000 0.513 133 E N 0.412 120.791 120.200 0.300 0.000 2.046 133 E HA -0.131 4.233 4.350 0.024 0.000 0.190 133 E C 2.363 179.069 176.600 0.177 0.000 0.982 133 E CA 1.036 57.614 56.400 0.296 0.000 0.800 133 E CB -0.309 29.501 29.700 0.184 0.000 0.756 133 E HN 0.623 nan 8.360 nan 0.000 0.449 134 M N 0.840 120.503 119.600 0.105 0.000 2.213 134 M HA -0.165 4.329 4.480 0.024 0.000 0.263 134 M C 1.459 177.791 176.300 0.053 0.000 1.062 134 M CA 1.120 56.461 55.300 0.069 0.000 1.105 134 M CB -0.199 32.429 32.600 0.047 0.000 1.385 134 M HN -0.066 nan 8.290 nan 0.000 0.417 135 D N -0.399 120.012 120.400 0.020 0.000 2.097 135 D HA -0.169 4.486 4.640 0.024 0.000 0.195 135 D C 1.928 178.214 176.300 -0.023 0.000 0.989 135 D CA 1.216 55.198 54.000 -0.029 0.000 0.827 135 D CB -0.504 40.240 40.800 -0.093 0.000 0.966 135 D HN 0.350 nan 8.370 nan 0.000 0.456 136 H N 0.411 119.484 119.070 0.005 0.000 2.357 136 H HA -0.107 4.463 4.556 0.024 0.000 0.296 136 H C 2.266 177.612 175.328 0.029 0.000 1.108 136 H CA 0.782 56.839 56.048 0.015 0.000 1.273 136 H CB -0.498 29.289 29.762 0.042 0.000 1.367 136 H HN 0.203 nan 8.280 nan 0.000 0.498 137 L N 1.010 122.326 121.223 0.156 0.000 2.349 137 L HA -0.099 4.255 4.340 0.024 0.000 0.220 137 L C 1.710 178.623 176.870 0.073 0.000 1.130 137 L CA 0.924 55.825 54.840 0.101 0.000 0.791 137 L CB -0.137 41.965 42.059 0.072 0.000 0.918 137 L HN 0.171 nan 8.230 nan 0.000 0.444 138 V N -4.552 115.394 119.914 0.053 0.000 3.070 138 V HA 0.538 4.673 4.120 0.024 0.000 0.345 138 V C 1.034 177.134 176.094 0.011 0.000 1.403 138 V CA 0.124 62.438 62.300 0.025 0.000 1.155 138 V CB -0.053 31.776 31.823 0.009 0.000 1.140 138 V HN 0.361 nan 8.190 nan 0.000 0.505 139 G N 1.003 109.824 108.800 0.035 0.000 2.160 139 G HA2 -0.258 3.716 3.960 0.024 0.000 0.251 139 G HA3 -0.258 3.716 3.960 0.024 0.000 0.251 139 G C 0.062 174.949 174.900 -0.021 0.000 1.008 139 G CA 0.662 45.775 45.100 0.022 0.000 0.724 139 G HN 0.684 nan 8.290 nan 0.000 0.514 140 K N -0.233 120.137 120.400 -0.050 0.000 2.138 140 K HA 0.729 5.064 4.320 0.024 0.000 0.263 140 K C 0.318 176.810 176.600 -0.179 0.000 0.965 140 K CA -0.604 55.611 56.287 -0.121 0.000 0.868 140 K CB 1.750 34.172 32.500 -0.130 0.000 1.083 140 K HN 0.204 nan 8.250 nan 0.000 0.443 141 L N 2.327 123.436 121.223 -0.191 0.000 2.313 141 L HA 0.384 4.739 4.340 0.024 0.000 0.268 141 L C 1.215 177.997 176.870 -0.145 0.000 1.010 141 L CA -0.869 53.836 54.840 -0.225 0.000 0.814 141 L CB 0.642 42.587 42.059 -0.190 0.000 1.304 141 L HN 0.686 nan 8.230 nan 0.000 0.441 142 F N 0.668 120.550 119.950 -0.112 0.000 2.234 142 F HA -0.151 4.379 4.527 0.006 0.000 0.299 142 F C 2.140 178.037 175.800 0.163 0.000 1.087 142 F CA 1.102 59.157 58.000 0.092 0.000 1.340 142 F CB -0.609 38.405 39.000 0.024 0.000 1.031 142 F HN 0.514 nan 8.300 nan 0.000 0.500 143 M N -0.008 119.210 119.600 -0.636 0.000 2.279 143 M HA -0.095 4.400 4.480 0.024 0.000 0.264 143 M C 0.796 176.999 176.300 -0.162 0.000 1.062 143 M CA 1.885 56.926 55.300 -0.432 0.000 1.099 143 M CB -1.001 31.291 32.600 -0.514 0.000 1.394 143 M HN -0.062 nan 8.290 nan 0.000 0.426 144 D N 0.323 120.601 120.400 -0.202 0.000 2.384 144 D HA -0.102 4.552 4.640 0.024 0.000 0.222 144 D C 1.146 177.264 176.300 -0.305 0.000 0.976 144 D CA 1.219 55.059 54.000 -0.268 0.000 0.915 144 D CB -0.349 40.225 40.800 -0.377 0.000 0.896 144 D HN 0.615 nan 8.370 nan 0.000 0.523 145 Y N -0.229 120.059 120.300 -0.020 0.000 2.497 145 Y HA 0.196 4.757 4.550 0.019 0.000 0.265 145 Y C 1.294 177.204 175.900 0.016 0.000 1.111 145 Y CA -0.211 57.895 58.100 0.009 0.000 1.288 145 Y CB 0.305 38.790 38.460 0.041 0.000 1.082 145 Y HN -0.143 nan 8.280 nan 0.000 0.536 146 L N -0.466 120.845 121.223 0.147 0.000 2.490 146 L HA 0.274 4.628 4.340 0.024 0.000 0.245 146 L C 0.866 177.760 176.870 0.041 0.000 1.185 146 L CA -0.869 54.029 54.840 0.097 0.000 0.813 146 L CB 0.231 42.342 42.059 0.086 0.000 1.233 146 L HN -0.037 nan 8.230 nan 0.000 0.489 147 S N -1.014 114.706 115.700 0.033 0.000 2.610 147 S HA 0.277 4.762 4.470 0.024 0.000 0.273 147 S C -1.929 172.672 174.600 0.001 0.000 1.274 147 S CA -1.155 57.054 58.200 0.015 0.000 1.023 147 S CB 1.400 64.611 63.200 0.018 0.000 0.962 147 S HN 0.332 nan 8.310 nan 0.000 0.523 148 P HA -0.161 nan 4.420 nan 0.000 0.218 148 P C 1.459 178.752 177.300 -0.011 0.000 1.154 148 P CA 1.274 64.365 63.100 -0.015 0.000 0.872 148 P CB -0.119 31.573 31.700 -0.013 0.000 0.790 149 L N -0.616 120.605 121.223 -0.003 0.000 1.955 149 L HA -0.235 4.119 4.340 0.024 0.000 0.213 149 L C 2.492 179.362 176.870 0.000 0.000 1.072 149 L CA 2.059 56.898 54.840 -0.000 0.000 0.755 149 L CB -1.074 40.988 42.059 0.005 0.000 0.888 149 L HN -0.091 nan 8.230 nan 0.000 0.432 150 K N -0.470 119.934 120.400 0.007 0.000 2.034 150 K HA -0.288 4.046 4.320 0.024 0.000 0.214 150 K C 2.094 178.691 176.600 -0.004 0.000 1.051 150 K CA 1.918 58.212 56.287 0.013 0.000 0.931 150 K CB -0.477 32.041 32.500 0.030 0.000 0.715 150 K HN 0.413 nan 8.250 nan 0.000 0.446 151 Q N 0.778 120.566 119.800 -0.019 0.000 2.029 151 Q HA -0.301 4.053 4.340 0.024 0.000 0.209 151 Q C 2.409 178.386 176.000 -0.038 0.000 0.999 151 Q CA 1.888 57.663 55.803 -0.046 0.000 0.857 151 Q CB -0.327 28.379 28.738 -0.052 0.000 0.926 151 Q HN 0.279 nan 8.270 nan 0.000 0.415 152 Q N 1.133 120.918 119.800 -0.026 0.000 2.061 152 Q HA -0.136 4.218 4.340 0.024 0.000 0.204 152 Q C 1.844 177.836 176.000 -0.013 0.000 0.984 152 Q CA 1.647 57.438 55.803 -0.019 0.000 0.846 152 Q CB -0.183 28.546 28.738 -0.014 0.000 0.902 152 Q HN 0.205 nan 8.270 nan 0.000 0.421 153 R N -0.697 119.799 120.500 -0.006 0.000 2.303 153 R HA -0.071 4.283 4.340 0.024 0.000 0.225 153 R C 1.841 178.142 176.300 0.002 0.000 1.114 153 R CA 1.131 57.232 56.100 0.001 0.000 1.007 153 R CB -0.146 30.158 30.300 0.008 0.000 0.861 153 R HN 0.381 nan 8.270 nan 0.000 0.471 154 I N -0.609 119.956 120.570 -0.008 0.000 2.729 154 I HA -0.119 4.065 4.170 0.024 0.000 0.256 154 I C 2.015 178.121 176.117 -0.019 0.000 1.115 154 I CA 0.260 61.553 61.300 -0.012 0.000 1.446 154 I CB -0.058 37.918 38.000 -0.039 0.000 1.176 154 I HN 0.056 nan 8.210 nan 0.000 0.446 155 R N 1.043 121.527 120.500 -0.028 0.000 2.113 155 R HA -0.260 4.094 4.340 0.024 0.000 0.244 155 R C 2.102 178.396 176.300 -0.009 0.000 1.142 155 R CA 1.698 57.784 56.100 -0.023 0.000 0.953 155 R CB -0.780 29.505 30.300 -0.025 0.000 0.860 155 R HN 0.551 nan 8.270 nan 0.000 0.438 156 Q N 0.704 120.501 119.800 -0.005 0.000 2.079 156 Q HA -0.103 4.251 4.340 0.024 0.000 0.200 156 Q C 2.094 178.097 176.000 0.006 0.000 0.974 156 Q CA 1.268 57.071 55.803 0.001 0.000 0.840 156 Q CB -0.096 28.642 28.738 0.001 0.000 0.898 156 Q HN 0.378 nan 8.270 nan 0.000 0.430 157 K N 0.370 120.773 120.400 0.007 0.000 2.057 157 K HA -0.099 4.235 4.320 0.024 0.000 0.207 157 K C 2.179 178.787 176.600 0.013 0.000 1.049 157 K CA 1.231 57.525 56.287 0.012 0.000 0.931 157 K CB -0.247 32.262 32.500 0.015 0.000 0.714 157 K HN 0.014 nan 8.250 nan 0.000 0.440 158 V N 2.196 122.115 119.914 0.008 0.000 2.332 158 V HA -0.259 3.876 4.120 0.024 0.000 0.248 158 V C 2.050 178.158 176.094 0.023 0.000 1.055 158 V CA 1.823 64.128 62.300 0.009 0.000 1.038 158 V CB -0.420 31.400 31.823 -0.005 0.000 0.651 158 V HN 0.347 nan 8.190 nan 0.000 0.450 159 E N 0.023 120.235 120.200 0.021 0.000 2.085 159 E HA -0.284 4.080 4.350 0.024 0.000 0.194 159 E C 2.287 178.904 176.600 0.028 0.000 0.994 159 E CA 1.607 58.023 56.400 0.027 0.000 0.801 159 E CB -0.250 29.461 29.700 0.019 0.000 0.743 159 E HN 0.640 nan 8.360 nan 0.000 0.453 160 K N 1.484 121.897 120.400 0.022 0.000 2.097 160 K HA -0.170 4.165 4.320 0.024 0.000 0.206 160 K C 2.069 178.685 176.600 0.027 0.000 1.049 160 K CA 1.126 57.426 56.287 0.022 0.000 0.933 160 K CB -0.197 32.313 32.500 0.017 0.000 0.717 160 K HN 0.130 nan 8.250 nan 0.000 0.442 161 L N 1.024 122.265 121.223 0.031 0.000 2.012 161 L HA -0.183 4.171 4.340 0.024 0.000 0.210 161 L C 1.970 178.872 176.870 0.053 0.000 1.073 161 L CA 1.555 56.417 54.840 0.037 0.000 0.748 161 L CB -0.743 41.336 42.059 0.033 0.000 0.891 161 L HN 0.248 nan 8.230 nan 0.000 0.431 162 D N -0.288 120.152 120.400 0.068 0.000 2.277 162 D HA -0.126 4.528 4.640 0.024 0.000 0.208 162 D C 2.214 178.544 176.300 0.050 0.000 0.962 162 D CA 0.605 54.656 54.000 0.084 0.000 0.865 162 D CB -0.007 40.864 40.800 0.117 0.000 0.939 162 D HN 0.158 nan 8.370 nan 0.000 0.510 163 R N 0.826 121.349 120.500 0.038 0.000 2.092 163 R HA -0.014 4.340 4.340 0.024 0.000 0.231 163 R C 0.453 176.767 176.300 0.024 0.000 1.119 163 R CA 0.653 56.769 56.100 0.026 0.000 0.970 163 R CB -0.426 29.887 30.300 0.021 0.000 0.864 163 R HN 0.104 nan 8.270 nan 0.000 0.440 164 L N 0.000 121.240 121.223 0.028 0.000 2.949 164 L HA 0.000 4.354 4.340 0.024 0.000 0.249 164 L CA 0.000 54.855 54.840 0.025 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502