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 2qq4_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVLDELYREI LLDHYQSPRN FGVLPQATKQ AGGMNPSCGD QVEVMVLLEG DATA SEQUENCE DTIADIRFQG QGCAISTASA SLMTEAVKGK KVAEALELSR KFQAMVVEGA DATA SEQUENCE PPDPTLGDLL ALQGVAKLPA RVKCATLAWH ALEEALR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.053 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 V N 2.131 122.008 119.914 -0.062 0.000 2.220 3 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 3 V C 2.557 178.564 176.094 -0.146 0.000 1.053 3 V CA 2.741 64.993 62.300 -0.081 0.000 1.019 3 V CB -0.805 30.974 31.823 -0.073 0.000 0.646 3 V HN 0.722 nan 8.190 nan 0.000 0.455 4 L N -0.175 120.917 121.223 -0.218 0.000 2.021 4 L HA -0.288 4.051 4.340 -0.002 0.000 0.215 4 L C 2.549 179.122 176.870 -0.495 0.000 1.074 4 L CA 2.327 56.886 54.840 -0.468 0.000 0.760 4 L CB -0.743 41.023 42.059 -0.490 0.000 0.889 4 L HN 0.588 nan 8.230 nan 0.000 0.433 5 D N -0.208 120.063 120.400 -0.215 0.000 2.123 5 D HA -0.279 4.360 4.640 -0.002 0.000 0.196 5 D C 1.953 178.249 176.300 -0.006 0.000 0.992 5 D CA 1.715 55.685 54.000 -0.050 0.000 0.833 5 D CB 0.196 40.992 40.800 -0.007 0.000 0.954 5 D HN 0.447 nan 8.370 nan 0.000 0.455 6 E N -0.599 119.580 120.200 -0.035 0.000 2.299 6 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 6 E C 2.184 178.789 176.600 0.009 0.000 0.998 6 E CA 0.030 56.430 56.400 0.000 0.000 0.851 6 E CB 0.041 29.737 29.700 -0.008 0.000 0.795 6 E HN 0.136 nan 8.360 nan 0.000 0.492 7 L N 0.092 121.286 121.223 -0.047 0.000 2.095 7 L HA -0.080 4.259 4.340 -0.002 0.000 0.204 7 L C 1.673 178.609 176.870 0.109 0.000 1.080 7 L CA 1.486 56.315 54.840 -0.018 0.000 0.759 7 L CB -0.552 41.440 42.059 -0.112 0.000 0.914 7 L HN 0.200 nan 8.230 nan 0.000 0.439 8 Y N 0.199 120.523 120.300 0.039 0.000 2.224 8 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 8 Y C 2.715 178.646 175.900 0.053 0.000 1.146 8 Y CA 1.004 59.131 58.100 0.046 0.000 1.182 8 Y CB -0.718 37.762 38.460 0.033 0.000 0.983 8 Y HN 0.205 nan 8.280 nan 0.000 0.524 9 R N -0.293 120.329 120.500 0.204 0.000 2.096 9 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 9 R C 2.093 178.469 176.300 0.126 0.000 1.127 9 R CA 1.562 57.742 56.100 0.134 0.000 0.968 9 R CB -0.222 30.133 30.300 0.091 0.000 0.861 9 R HN 0.182 nan 8.270 nan 0.000 0.440 10 E N 1.010 121.282 120.200 0.120 0.000 2.107 10 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 10 E C 1.730 178.414 176.600 0.139 0.000 0.982 10 E CA 0.985 57.449 56.400 0.106 0.000 0.809 10 E CB -0.076 29.671 29.700 0.078 0.000 0.756 10 E HN 0.237 nan 8.360 nan 0.000 0.459 11 I N 0.182 120.862 120.570 0.183 0.000 2.127 11 I HA -0.310 3.860 4.170 -0.002 0.000 0.241 11 I C 2.258 178.541 176.117 0.275 0.000 1.075 11 I CA 1.017 62.465 61.300 0.247 0.000 1.334 11 I CB -0.285 37.867 38.000 0.254 0.000 1.040 11 I HN 0.170 nan 8.210 nan 0.000 0.405 12 L N -0.180 121.164 121.223 0.200 0.000 2.042 12 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 12 L C 2.616 179.623 176.870 0.228 0.000 1.076 12 L CA 1.155 56.105 54.840 0.184 0.000 0.749 12 L CB -0.623 41.508 42.059 0.121 0.000 0.893 12 L HN 0.320 nan 8.230 nan 0.000 0.432 13 L N 0.366 121.707 121.223 0.198 0.000 2.017 13 L HA -0.249 4.090 4.340 -0.002 0.000 0.208 13 L C 2.130 179.086 176.870 0.143 0.000 1.073 13 L CA 2.122 57.092 54.840 0.217 0.000 0.745 13 L CB -0.667 41.480 42.059 0.148 0.000 0.894 13 L HN 0.233 nan 8.230 nan 0.000 0.432 14 D N -1.494 118.959 120.400 0.089 0.000 2.097 14 D HA -0.247 4.392 4.640 -0.002 0.000 0.195 14 D C 2.088 178.335 176.300 -0.088 0.000 0.989 14 D CA 1.650 55.633 54.000 -0.027 0.000 0.827 14 D CB -0.164 40.602 40.800 -0.057 0.000 0.966 14 D HN 0.540 nan 8.370 nan 0.000 0.456 15 H N -1.452 117.654 119.070 0.059 0.000 2.395 15 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 15 H C 1.875 177.245 175.328 0.071 0.000 1.070 15 H CA 1.367 57.451 56.048 0.059 0.000 1.356 15 H CB -0.304 29.497 29.762 0.066 0.000 1.401 15 H HN 0.342 nan 8.280 nan 0.000 0.524 16 Y N 2.135 122.496 120.300 0.102 0.000 2.163 16 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 16 Y C 2.247 178.142 175.900 -0.008 0.000 1.136 16 Y CA 1.450 59.573 58.100 0.039 0.000 1.147 16 Y CB -0.414 38.066 38.460 0.034 0.000 0.987 16 Y HN 0.059 nan 8.280 nan 0.000 0.509 17 Q N -0.376 119.068 119.800 -0.594 0.000 2.187 17 Q HA 0.059 4.398 4.340 -0.002 0.000 0.199 17 Q C 0.302 176.105 176.000 -0.330 0.000 0.957 17 Q CA 1.221 56.629 55.803 -0.659 0.000 0.857 17 Q CB 0.137 28.584 28.738 -0.484 0.000 0.929 17 Q HN 0.275 nan 8.270 nan 0.000 0.453 18 S N 1.700 117.275 115.700 -0.209 0.000 2.128 18 S HA 0.246 4.715 4.470 -0.002 0.000 0.157 18 S C -2.541 172.001 174.600 -0.098 0.000 1.650 18 S CA -0.966 57.146 58.200 -0.148 0.000 1.269 18 S CB 1.015 64.137 63.200 -0.129 0.000 1.227 18 S HN 0.120 nan 8.310 nan 0.000 0.405 19 P HA 0.194 nan 4.420 nan 0.000 0.268 19 P C -0.282 177.113 177.300 0.159 0.000 1.204 19 P CA -0.371 62.795 63.100 0.111 0.000 0.768 19 P CB 0.668 32.446 31.700 0.131 0.000 0.842 20 R N 2.405 123.048 120.500 0.240 0.000 2.560 20 R HA 0.220 4.559 4.340 -0.002 0.000 0.270 20 R C 1.008 177.465 176.300 0.262 0.000 1.074 20 R CA -0.243 55.974 56.100 0.196 0.000 1.140 20 R CB -0.538 29.872 30.300 0.183 0.000 1.073 20 R HN 0.458 nan 8.270 nan 0.000 0.527 21 N N 0.542 119.333 118.700 0.151 0.000 2.710 21 N HA -0.271 4.468 4.740 -0.002 0.000 0.249 21 N C -1.001 174.528 175.510 0.031 0.000 1.059 21 N CA 0.727 53.840 53.050 0.105 0.000 0.720 21 N CB -1.023 37.547 38.487 0.137 0.000 0.983 21 N HN 0.364 nan 8.380 nan 0.000 0.544 22 F N 1.103 120.919 119.950 -0.223 0.000 2.404 22 F HA 0.579 5.105 4.527 -0.003 0.000 0.358 22 F C 0.966 176.556 175.800 -0.350 0.000 1.120 22 F CA 0.702 58.377 58.000 -0.542 0.000 1.144 22 F CB 0.513 39.235 39.000 -0.463 0.000 1.133 22 F HN 0.298 nan 8.300 nan 0.000 0.495 23 G N 3.737 111.948 108.800 -0.980 0.000 2.369 23 G HA2 0.247 4.206 3.960 -0.002 0.000 0.295 23 G HA3 0.247 4.206 3.960 -0.002 0.000 0.295 23 G C -2.038 172.603 174.900 -0.432 0.000 1.298 23 G CA -0.506 44.153 45.100 -0.734 0.000 0.940 23 G HN 0.755 nan 8.290 nan 0.000 0.536 24 V N -0.261 119.475 119.914 -0.298 0.000 2.834 24 V HA 0.727 4.846 4.120 -0.002 0.000 0.301 24 V C -0.047 175.967 176.094 -0.134 0.000 1.066 24 V CA -0.507 61.681 62.300 -0.187 0.000 1.052 24 V CB 1.339 33.076 31.823 -0.144 0.000 1.021 24 V HN 1.212 nan 8.190 nan 0.000 0.480 25 L N 8.526 129.692 121.223 -0.094 0.000 2.277 25 L HA 0.559 4.898 4.340 -0.002 0.000 0.284 25 L C -1.701 175.137 176.870 -0.053 0.000 1.028 25 L CA -1.426 53.375 54.840 -0.066 0.000 0.835 25 L CB 1.145 43.175 42.059 -0.049 0.000 1.215 25 L HN 0.483 nan 8.230 nan 0.000 0.425 26 P HA -0.222 nan 4.420 nan 0.000 0.216 26 P C 0.061 177.342 177.300 -0.031 0.000 1.167 26 P CA 1.530 64.606 63.100 -0.040 0.000 0.914 26 P CB 0.254 31.932 31.700 -0.037 0.000 0.793 27 Q N -1.314 118.470 119.800 -0.026 0.000 2.237 27 Q HA 0.424 4.763 4.340 -0.002 0.000 0.252 27 Q C -0.135 175.854 176.000 -0.019 0.000 0.877 27 Q CA -0.349 55.442 55.803 -0.020 0.000 1.011 27 Q CB -0.515 28.213 28.738 -0.017 0.000 1.118 27 Q HN 0.141 nan 8.270 nan 0.000 0.458 28 A N -0.110 122.697 122.820 -0.022 0.000 2.584 28 A HA 0.022 4.341 4.320 -0.002 0.000 0.239 28 A C 1.034 178.609 177.584 -0.014 0.000 1.043 28 A CA 0.598 52.623 52.037 -0.019 0.000 0.756 28 A CB 0.312 19.298 19.000 -0.023 0.000 0.963 28 A HN 0.387 nan 8.150 nan 0.000 0.511 29 T N 1.699 116.246 114.554 -0.011 0.000 2.814 29 T HA 0.082 4.431 4.350 -0.002 0.000 0.254 29 T C 0.974 175.671 174.700 -0.005 0.000 1.037 29 T CA 1.576 63.672 62.100 -0.007 0.000 1.143 29 T CB -0.045 68.820 68.868 -0.005 0.000 0.866 29 T HN 0.708 nan 8.240 nan 0.000 0.431 30 K N 0.235 120.632 120.400 -0.005 0.000 2.482 30 K HA 0.542 4.861 4.320 -0.002 0.000 0.257 30 K C -1.598 175.000 176.600 -0.003 0.000 0.969 30 K CA -0.632 55.654 56.287 -0.002 0.000 0.842 30 K CB 2.121 34.622 32.500 0.001 0.000 1.359 30 K HN 0.012 nan 8.250 nan 0.000 0.441 31 Q N 0.199 119.999 119.800 -0.000 0.000 2.501 31 Q HA 0.813 5.152 4.340 -0.002 0.000 0.288 31 Q C -2.020 173.984 176.000 0.008 0.000 1.051 31 Q CA -1.013 54.791 55.803 0.002 0.000 0.788 31 Q CB 2.552 31.289 28.738 -0.002 0.000 1.469 31 Q HN 0.680 nan 8.270 nan 0.000 0.416 32 A N 0.223 123.051 122.820 0.013 0.000 2.573 32 A HA 0.741 5.060 4.320 -0.002 0.000 0.299 32 A C -1.179 176.422 177.584 0.028 0.000 1.060 32 A CA -0.012 52.037 52.037 0.020 0.000 0.736 32 A CB 1.297 20.311 19.000 0.024 0.000 1.280 32 A HN 0.683 nan 8.150 nan 0.000 0.401 33 G N -0.373 108.446 108.800 0.032 0.000 2.568 33 G HA2 0.888 4.847 3.960 -0.002 0.000 0.313 33 G HA3 0.888 4.847 3.960 -0.002 0.000 0.313 33 G C -0.126 174.802 174.900 0.047 0.000 1.227 33 G CA -0.344 44.780 45.100 0.041 0.000 0.979 33 G HN 1.721 nan 8.290 nan 0.000 0.486 34 G N -0.921 107.913 108.800 0.056 0.000 2.690 34 G HA2 0.586 4.545 3.960 -0.002 0.000 0.293 34 G HA3 0.586 4.545 3.960 -0.002 0.000 0.293 34 G C -1.124 173.812 174.900 0.060 0.000 1.399 34 G CA -0.735 44.401 45.100 0.061 0.000 0.890 34 G HN 0.563 nan 8.290 nan 0.000 0.485 35 M N 1.116 120.748 119.600 0.054 0.000 2.386 35 M HA 0.331 4.810 4.480 -0.002 0.000 0.293 35 M C -1.047 175.283 176.300 0.050 0.000 1.120 35 M CA -0.897 54.433 55.300 0.050 0.000 0.909 35 M CB 2.779 35.403 32.600 0.039 0.000 1.661 35 M HN 0.479 nan 8.290 nan 0.000 0.452 36 N N 3.244 121.975 118.700 0.052 0.000 2.976 36 N HA 0.363 5.102 4.740 -0.002 0.000 0.255 36 N C -2.313 173.219 175.510 0.038 0.000 1.312 36 N CA -2.113 50.966 53.050 0.050 0.000 0.897 36 N CB 0.898 39.421 38.487 0.060 0.000 1.184 36 N HN 0.182 nan 8.380 nan 0.000 0.497 37 P HA -0.178 nan 4.420 nan 0.000 0.217 37 P C 0.891 178.204 177.300 0.021 0.000 1.148 37 P CA 1.336 64.451 63.100 0.024 0.000 0.834 37 P CB 0.257 31.968 31.700 0.019 0.000 0.783 38 S N -1.973 113.740 115.700 0.021 0.000 2.382 38 S HA -0.180 4.289 4.470 -0.002 0.000 0.228 38 S C 2.136 176.747 174.600 0.017 0.000 1.027 38 S CA 1.365 59.576 58.200 0.018 0.000 0.991 38 S CB -1.507 61.704 63.200 0.018 0.000 0.823 38 S HN 0.288 nan 8.310 nan 0.000 0.469 39 C N 0.770 120.083 119.300 0.022 0.000 2.700 39 C HA 0.570 5.029 4.460 -0.002 0.000 0.297 39 C C 1.772 176.776 174.990 0.023 0.000 1.293 39 C CA 0.482 59.512 59.018 0.020 0.000 1.756 39 C CB -0.656 27.097 27.740 0.021 0.000 2.210 39 C HN 0.802 nan 8.230 nan 0.000 0.553 40 G N 2.115 110.933 108.800 0.029 0.000 2.164 40 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.212 40 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.212 40 G C -0.771 174.153 174.900 0.041 0.000 1.031 40 G CA 0.232 45.351 45.100 0.032 0.000 0.730 40 G HN 0.574 nan 8.290 nan 0.000 0.501 41 D N 0.491 120.918 120.400 0.046 0.000 2.175 41 D HA 0.502 5.141 4.640 -0.002 0.000 0.248 41 D C 0.486 176.826 176.300 0.066 0.000 1.047 41 D CA 0.205 54.240 54.000 0.058 0.000 0.883 41 D CB 1.213 42.047 40.800 0.057 0.000 1.180 41 D HN 0.444 nan 8.370 nan 0.000 0.438 42 Q N 0.483 120.332 119.800 0.082 0.000 2.356 42 Q HA 0.667 5.006 4.340 -0.002 0.000 0.270 42 Q C -1.294 174.777 176.000 0.118 0.000 1.058 42 Q CA -0.908 54.946 55.803 0.085 0.000 0.802 42 Q CB 3.339 32.124 28.738 0.077 0.000 1.303 42 Q HN 0.194 nan 8.270 nan 0.000 0.444 43 V N 1.470 121.450 119.914 0.110 0.000 3.012 43 V HA 0.460 4.579 4.120 -0.002 0.000 0.307 43 V C -1.812 174.350 176.094 0.113 0.000 1.166 43 V CA -0.406 61.983 62.300 0.148 0.000 0.974 43 V CB 2.383 34.275 31.823 0.116 0.000 1.040 43 V HN 0.873 nan 8.190 nan 0.000 0.428 44 E N 3.923 124.203 120.200 0.134 0.000 2.234 44 E HA 0.728 5.077 4.350 -0.002 0.000 0.266 44 E C -2.014 174.645 176.600 0.098 0.000 0.877 44 E CA -0.557 55.891 56.400 0.081 0.000 0.758 44 E CB 2.324 32.051 29.700 0.045 0.000 1.170 44 E HN 0.517 nan 8.360 nan 0.000 0.415 45 V N 5.325 125.272 119.914 0.055 0.000 2.495 45 V HA 0.464 4.583 4.120 -0.002 0.000 0.298 45 V C -0.269 175.834 176.094 0.015 0.000 1.031 45 V CA -0.542 61.783 62.300 0.041 0.000 0.871 45 V CB 1.525 33.340 31.823 -0.013 0.000 0.988 45 V HN 0.782 nan 8.190 nan 0.000 0.432 46 M N 5.655 125.260 119.600 0.010 0.000 2.259 46 M HA 0.698 5.177 4.480 -0.002 0.000 0.304 46 M C -0.807 175.486 176.300 -0.011 0.000 1.019 46 M CA -0.770 54.525 55.300 -0.007 0.000 0.922 46 M CB 2.184 34.772 32.600 -0.021 0.000 1.600 46 M HN 0.554 nan 8.290 nan 0.000 0.433 47 V N 1.504 121.410 119.914 -0.013 0.000 2.769 47 V HA 0.801 4.921 4.120 -0.002 0.000 0.312 47 V C -1.434 174.653 176.094 -0.012 0.000 1.061 47 V CA -0.951 61.340 62.300 -0.014 0.000 0.931 47 V CB 2.070 33.885 31.823 -0.015 0.000 1.010 47 V HN 0.821 nan 8.190 nan 0.000 0.433 48 L N 4.836 126.052 121.223 -0.011 0.000 2.294 48 L HA 0.650 4.989 4.340 -0.002 0.000 0.283 48 L C -0.795 176.071 176.870 -0.006 0.000 1.015 48 L CA -0.099 54.735 54.840 -0.009 0.000 0.831 48 L CB 0.790 42.843 42.059 -0.011 0.000 1.217 48 L HN 0.756 nan 8.230 nan 0.000 0.420 49 L N 4.797 126.018 121.223 -0.004 0.000 2.322 49 L HA 0.556 4.895 4.340 -0.002 0.000 0.279 49 L C -0.231 176.639 176.870 -0.000 0.000 1.036 49 L CA -0.499 54.340 54.840 -0.001 0.000 0.807 49 L CB 1.486 43.545 42.059 0.001 0.000 1.226 49 L HN 0.572 nan 8.230 nan 0.000 0.433 50 E N 2.274 122.474 120.200 0.001 0.000 2.325 50 E HA 0.454 4.803 4.350 -0.002 0.000 0.248 50 E C 0.263 176.865 176.600 0.003 0.000 0.912 50 E CA -0.186 56.215 56.400 0.002 0.000 0.782 50 E CB 1.875 31.576 29.700 0.001 0.000 1.264 50 E HN 0.826 nan 8.360 nan 0.000 0.417 51 G N 4.183 112.985 108.800 0.004 0.000 2.556 51 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.283 51 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.283 51 G C 0.227 175.130 174.900 0.006 0.000 1.177 51 G CA 0.392 45.495 45.100 0.005 0.000 0.978 51 G HN 0.702 nan 8.290 nan 0.000 0.554 52 D N 0.360 120.764 120.400 0.008 0.000 2.427 52 D HA 0.347 4.986 4.640 -0.002 0.000 0.224 52 D C 0.644 176.951 176.300 0.011 0.000 1.157 52 D CA 0.658 54.664 54.000 0.010 0.000 0.828 52 D CB -0.048 40.759 40.800 0.012 0.000 0.974 52 D HN 0.431 nan 8.370 nan 0.000 0.498 53 T N 0.873 115.432 114.554 0.009 0.000 2.824 53 T HA 0.418 4.767 4.350 -0.002 0.000 0.280 53 T C 0.570 175.273 174.700 0.006 0.000 0.995 53 T CA -0.585 61.520 62.100 0.009 0.000 1.009 53 T CB 1.565 70.438 68.868 0.008 0.000 0.955 53 T HN 0.052 nan 8.240 nan 0.000 0.452 54 I N 3.405 123.978 120.570 0.005 0.000 2.293 54 I HA 0.167 4.336 4.170 -0.002 0.000 0.299 54 I C 1.594 177.711 176.117 -0.000 0.000 1.153 54 I CA -0.376 60.924 61.300 -0.000 0.000 1.302 54 I CB 0.392 38.389 38.000 -0.004 0.000 1.460 54 I HN 0.813 nan 8.210 nan 0.000 0.552 55 A N 4.276 127.096 122.820 -0.001 0.000 1.933 55 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 55 A C 0.864 178.446 177.584 -0.002 0.000 1.175 55 A CA 1.521 53.558 52.037 -0.000 0.000 0.628 55 A CB -0.079 18.920 19.000 -0.001 0.000 0.814 55 A HN 0.652 nan 8.150 nan 0.000 0.444 56 D N -2.926 117.471 120.400 -0.005 0.000 2.622 56 D HA 0.599 5.238 4.640 -0.002 0.000 0.255 56 D C -1.447 174.848 176.300 -0.009 0.000 1.246 56 D CA -0.293 53.703 54.000 -0.006 0.000 0.795 56 D CB 1.501 42.297 40.800 -0.008 0.000 1.369 56 D HN 0.193 nan 8.370 nan 0.000 0.425 57 I N 0.476 121.043 120.570 -0.006 0.000 2.842 57 I HA 0.554 4.723 4.170 -0.002 0.000 0.297 57 I C -1.692 174.433 176.117 0.013 0.000 1.380 57 I CA -0.513 60.783 61.300 -0.006 0.000 1.018 57 I CB 1.538 39.524 38.000 -0.023 0.000 1.311 57 I HN 0.271 nan 8.210 nan 0.000 0.439 58 R N 5.187 125.699 120.500 0.021 0.000 2.764 58 R HA 0.603 4.942 4.340 -0.002 0.000 0.270 58 R C -1.796 174.566 176.300 0.104 0.000 1.014 58 R CA -0.604 55.515 56.100 0.032 0.000 0.904 58 R CB 2.418 32.681 30.300 -0.061 0.000 1.236 58 R HN 0.604 nan 8.270 nan 0.000 0.466 59 F N -0.467 119.463 119.950 -0.034 0.000 2.613 59 F HA 0.612 5.138 4.527 -0.001 0.000 0.310 59 F C -1.083 174.715 175.800 -0.004 0.000 1.085 59 F CA -0.792 57.202 58.000 -0.010 0.000 0.945 59 F CB 1.788 40.797 39.000 0.015 0.000 1.298 59 F HN 0.490 nan 8.300 nan 0.000 0.455 60 Q N 2.261 122.029 119.800 -0.052 0.000 2.565 60 Q HA 0.843 5.182 4.340 -0.002 0.000 0.294 60 Q C -0.873 175.254 176.000 0.210 0.000 1.005 60 Q CA -1.015 54.660 55.803 -0.214 0.000 0.771 60 Q CB 2.425 30.926 28.738 -0.395 0.000 1.486 60 Q HN 1.929 nan 8.270 nan 0.000 0.422 61 G N 0.423 109.385 108.800 0.270 0.000 2.334 61 G HA2 0.056 4.015 3.960 -0.002 0.000 0.566 61 G HA3 0.056 4.015 3.960 -0.002 0.000 0.566 61 G C -1.847 173.223 174.900 0.283 0.000 1.413 61 G CA -0.960 44.290 45.100 0.250 0.000 0.993 61 G HN 0.524 nan 8.290 nan 0.000 0.642 62 Q N -0.378 119.532 119.800 0.183 0.000 2.293 62 Q HA 0.666 5.005 4.340 -0.002 0.000 0.261 62 Q C 0.251 176.324 176.000 0.122 0.000 0.960 62 Q CA -0.232 55.659 55.803 0.147 0.000 0.882 62 Q CB 2.142 30.944 28.738 0.107 0.000 1.275 62 Q HN 1.393 nan 8.270 nan 0.000 0.445 63 G N 0.207 109.073 108.800 0.111 0.000 2.559 63 G HA2 0.363 4.322 3.960 -0.002 0.000 0.291 63 G HA3 0.363 4.322 3.960 -0.002 0.000 0.291 63 G C -0.308 174.630 174.900 0.064 0.000 1.424 63 G CA -0.741 44.409 45.100 0.083 0.000 0.786 63 G HN 0.873 nan 8.290 nan 0.000 0.485 64 C N -0.430 118.890 119.300 0.033 0.000 2.835 64 C HA 0.602 5.061 4.460 -0.002 0.000 0.340 64 C C 2.450 177.426 174.990 -0.023 0.000 1.387 64 C CA 0.604 59.618 59.018 -0.007 0.000 2.196 64 C CB 0.183 27.909 27.740 -0.024 0.000 2.473 64 C HN 1.649 nan 8.230 nan 0.000 0.757 65 A N 0.278 123.010 122.820 -0.148 0.000 1.969 65 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 65 A C 2.107 179.644 177.584 -0.079 0.000 1.169 65 A CA 1.651 53.536 52.037 -0.253 0.000 0.635 65 A CB -0.715 17.796 19.000 -0.815 0.000 0.810 65 A HN 0.862 nan 8.150 nan 0.000 0.445 66 I N 0.479 121.010 120.570 -0.066 0.000 2.252 66 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 66 I C 2.881 179.005 176.117 0.011 0.000 1.102 66 I CA 1.596 62.888 61.300 -0.013 0.000 1.385 66 I CB -0.221 37.775 38.000 -0.007 0.000 1.064 66 I HN 0.525 nan 8.210 nan 0.000 0.414 67 S N -0.437 115.268 115.700 0.008 0.000 2.406 67 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 67 S C 1.941 176.515 174.600 -0.043 0.000 1.020 67 S CA 1.479 59.677 58.200 -0.002 0.000 0.965 67 S CB -0.657 62.556 63.200 0.022 0.000 0.798 67 S HN 0.327 nan 8.310 nan 0.000 0.488 68 T N 2.483 117.051 114.554 0.023 0.000 2.812 68 T HA 0.192 4.541 4.350 -0.002 0.000 0.264 68 T C 2.234 176.941 174.700 0.011 0.000 1.042 68 T CA 1.273 63.410 62.100 0.062 0.000 1.140 68 T CB -0.747 68.221 68.868 0.166 0.000 0.870 68 T HN 0.614 nan 8.240 nan 0.000 0.445 69 A N 0.919 123.778 122.820 0.065 0.000 1.898 69 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 69 A C 2.565 180.105 177.584 -0.074 0.000 1.181 69 A CA 1.961 54.043 52.037 0.076 0.000 0.620 69 A CB -1.036 18.037 19.000 0.122 0.000 0.819 69 A HN 0.421 nan 8.150 nan 0.000 0.442 70 S N -0.468 115.180 115.700 -0.087 0.000 2.356 70 S HA -0.074 4.395 4.470 -0.002 0.000 0.223 70 S C 2.197 176.580 174.600 -0.361 0.000 1.032 70 S CA 1.609 59.731 58.200 -0.130 0.000 1.005 70 S CB -0.451 62.742 63.200 -0.012 0.000 0.867 70 S HN 0.797 nan 8.310 nan 0.000 0.449 71 A N 0.222 122.724 122.820 -0.529 0.000 1.933 71 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 71 A C 2.375 179.454 177.584 -0.841 0.000 1.175 71 A CA 2.075 53.550 52.037 -0.937 0.000 0.628 71 A CB -1.277 16.743 19.000 -1.633 0.000 0.814 71 A HN 0.574 nan 8.150 nan 0.000 0.444 72 S N -0.384 115.007 115.700 -0.514 0.000 2.348 72 S HA -0.110 4.359 4.470 -0.002 0.000 0.221 72 S C 1.961 176.520 174.600 -0.067 0.000 1.033 72 S CA 1.497 59.706 58.200 0.016 0.000 1.010 72 S CB -0.501 62.891 63.200 0.320 0.000 0.891 72 S HN 0.481 nan 8.310 nan 0.000 0.442 73 L N 0.952 122.011 121.223 -0.274 0.000 2.079 73 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 73 L C 2.753 179.479 176.870 -0.240 0.000 1.081 73 L CA 1.809 56.435 54.840 -0.356 0.000 0.752 73 L CB -0.452 41.373 42.059 -0.390 0.000 0.896 73 L HN 0.486 nan 8.230 nan 0.000 0.433 74 M N -0.157 119.203 119.600 -0.400 0.000 2.086 74 M HA -0.213 4.266 4.480 -0.002 0.000 0.261 74 M C 2.493 178.511 176.300 -0.471 0.000 1.067 74 M CA 2.457 57.347 55.300 -0.683 0.000 1.116 74 M CB -0.261 31.516 32.600 -1.372 0.000 1.348 74 M HN 0.425 nan 8.290 nan 0.000 0.407 75 T N -1.859 112.501 114.554 -0.324 0.000 2.759 75 T HA -0.241 4.108 4.350 -0.002 0.000 0.269 75 T C 1.589 176.249 174.700 -0.067 0.000 1.042 75 T CA 1.776 63.788 62.100 -0.147 0.000 1.140 75 T CB -0.706 68.173 68.868 0.019 0.000 0.864 75 T HN 0.699 nan 8.240 nan 0.000 0.455 76 E N 1.553 121.734 120.200 -0.031 0.000 2.107 76 E HA 0.005 4.354 4.350 -0.002 0.000 0.191 76 E C 2.341 178.947 176.600 0.010 0.000 0.982 76 E CA 0.830 57.244 56.400 0.024 0.000 0.809 76 E CB -0.457 29.295 29.700 0.088 0.000 0.756 76 E HN 0.654 nan 8.360 nan 0.000 0.459 77 A N 0.820 123.631 122.820 -0.015 0.000 2.066 77 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 77 A C 2.160 179.765 177.584 0.036 0.000 1.157 77 A CA 1.287 53.345 52.037 0.035 0.000 0.670 77 A CB -0.157 18.903 19.000 0.100 0.000 0.804 77 A HN 0.334 nan 8.150 nan 0.000 0.453 78 V N -3.390 116.511 119.914 -0.021 0.000 3.645 78 V HA 0.257 4.376 4.120 -0.002 0.000 0.275 78 V C 0.702 176.790 176.094 -0.010 0.000 1.356 78 V CA 0.174 62.468 62.300 -0.010 0.000 1.051 78 V CB -0.663 31.125 31.823 -0.058 0.000 0.828 78 V HN 0.324 nan 8.190 nan 0.000 0.441 79 K N 1.382 121.774 120.400 -0.014 0.000 2.484 79 K HA 0.358 4.677 4.320 -0.002 0.000 0.280 79 K C 1.304 177.909 176.600 0.008 0.000 1.013 79 K CA 1.193 57.478 56.287 -0.003 0.000 1.029 79 K CB 0.222 32.724 32.500 0.004 0.000 0.902 79 K HN 0.791 nan 8.250 nan 0.000 0.481 80 G N 3.026 111.830 108.800 0.007 0.000 2.225 80 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.254 80 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.254 80 G C -0.133 174.776 174.900 0.014 0.000 0.988 80 G CA 0.080 45.187 45.100 0.011 0.000 0.625 80 G HN 0.554 nan 8.290 nan 0.000 0.527 81 K N 0.730 121.140 120.400 0.017 0.000 2.107 81 K HA 0.464 4.783 4.320 -0.002 0.000 0.251 81 K C 0.651 177.264 176.600 0.020 0.000 1.012 81 K CA -0.483 55.818 56.287 0.023 0.000 0.920 81 K CB 0.666 33.185 32.500 0.032 0.000 1.033 81 K HN 0.104 nan 8.250 nan 0.000 0.478 82 K N 0.967 121.381 120.400 0.023 0.000 2.202 82 K HA 0.069 4.388 4.320 -0.002 0.000 0.264 82 K C 1.539 178.154 176.600 0.026 0.000 1.010 82 K CA -0.171 56.129 56.287 0.021 0.000 0.940 82 K CB 0.791 33.304 32.500 0.020 0.000 0.983 82 K HN 0.193 nan 8.250 nan 0.000 0.475 83 V N 2.036 121.964 119.914 0.023 0.000 2.282 83 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 83 V C 2.298 178.415 176.094 0.037 0.000 1.057 83 V CA 2.562 64.879 62.300 0.028 0.000 1.032 83 V CB -0.755 31.082 31.823 0.024 0.000 0.645 83 V HN 0.929 nan 8.190 nan 0.000 0.447 84 A N -0.864 121.975 122.820 0.032 0.000 1.908 84 A HA -0.312 4.007 4.320 -0.002 0.000 0.218 84 A C 2.291 179.899 177.584 0.040 0.000 1.181 84 A CA 2.188 54.245 52.037 0.034 0.000 0.627 84 A CB -0.547 18.468 19.000 0.026 0.000 0.818 84 A HN 0.650 nan 8.150 nan 0.000 0.445 85 E N -0.460 119.764 120.200 0.040 0.000 2.150 85 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 85 E C 2.142 178.783 176.600 0.069 0.000 0.985 85 E CA 0.768 57.196 56.400 0.046 0.000 0.814 85 E CB -0.198 29.526 29.700 0.041 0.000 0.752 85 E HN 0.576 nan 8.360 nan 0.000 0.466 86 A N 0.991 123.858 122.820 0.077 0.000 1.873 86 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 86 A C 2.143 179.822 177.584 0.159 0.000 1.186 86 A CA 0.969 53.079 52.037 0.121 0.000 0.616 86 A CB -0.620 18.428 19.000 0.081 0.000 0.823 86 A HN 0.273 nan 8.150 nan 0.000 0.442 87 L N -0.868 120.420 121.223 0.108 0.000 2.191 87 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 87 L C 2.571 179.484 176.870 0.072 0.000 1.103 87 L CA 1.589 56.490 54.840 0.102 0.000 0.769 87 L CB -0.422 41.680 42.059 0.071 0.000 0.908 87 L HN 0.465 nan 8.230 nan 0.000 0.438 88 E N 0.791 121.025 120.200 0.056 0.000 2.107 88 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 88 E C 2.210 178.813 176.600 0.005 0.000 0.982 88 E CA 1.070 57.485 56.400 0.025 0.000 0.809 88 E CB -0.138 29.577 29.700 0.024 0.000 0.756 88 E HN 0.356 nan 8.360 nan 0.000 0.459 89 L N -0.114 121.133 121.223 0.040 0.000 2.046 89 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 89 L C 2.599 179.324 176.870 -0.242 0.000 1.077 89 L CA 1.379 56.214 54.840 -0.009 0.000 0.747 89 L CB -0.551 41.606 42.059 0.163 0.000 0.896 89 L HN 0.183 nan 8.230 nan 0.000 0.432 90 S N -0.260 115.374 115.700 -0.109 0.000 2.370 90 S HA -0.254 4.215 4.470 -0.002 0.000 0.226 90 S C 2.192 176.658 174.600 -0.223 0.000 1.033 90 S CA 1.551 59.594 58.200 -0.260 0.000 1.011 90 S CB -0.167 63.167 63.200 0.223 0.000 0.852 90 S HN 0.325 nan 8.310 nan 0.000 0.457 91 R N 0.674 121.118 120.500 -0.094 0.000 2.080 91 R HA -0.100 4.239 4.340 -0.002 0.000 0.236 91 R C 2.289 178.517 176.300 -0.120 0.000 1.137 91 R CA 1.825 57.880 56.100 -0.075 0.000 0.943 91 R CB -0.281 29.999 30.300 -0.034 0.000 0.846 91 R HN 0.365 nan 8.270 nan 0.000 0.431 92 K N -0.387 119.938 120.400 -0.125 0.000 2.063 92 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 92 K C 1.996 178.477 176.600 -0.199 0.000 1.048 92 K CA 1.760 57.968 56.287 -0.132 0.000 0.928 92 K CB -0.381 32.061 32.500 -0.097 0.000 0.713 92 K HN 0.162 nan 8.250 nan 0.000 0.442 93 F N 2.530 122.200 119.950 -0.466 0.000 2.134 93 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 93 F C 2.207 177.735 175.800 -0.454 0.000 1.097 93 F CA 1.581 59.225 58.000 -0.592 0.000 1.264 93 F CB -0.036 38.232 39.000 -1.219 0.000 1.001 93 F HN 0.028 nan 8.300 nan 0.000 0.479 94 Q N -0.201 119.409 119.800 -0.316 0.000 2.172 94 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 94 Q C 2.441 178.298 176.000 -0.238 0.000 0.964 94 Q CA 1.083 56.732 55.803 -0.256 0.000 0.855 94 Q CB -0.418 28.250 28.738 -0.117 0.000 0.918 94 Q HN 0.523 nan 8.270 nan 0.000 0.444 95 A N 1.251 123.947 122.820 -0.206 0.000 1.933 95 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 95 A C 2.030 179.494 177.584 -0.201 0.000 1.175 95 A CA 1.415 53.356 52.037 -0.160 0.000 0.628 95 A CB -0.520 18.405 19.000 -0.125 0.000 0.814 95 A HN 0.434 nan 8.150 nan 0.000 0.444 96 M N -0.455 118.973 119.600 -0.288 0.000 2.077 96 M HA -0.101 4.378 4.480 -0.002 0.000 0.261 96 M C 1.796 177.894 176.300 -0.335 0.000 1.070 96 M CA 2.179 57.294 55.300 -0.309 0.000 1.125 96 M CB -0.104 32.266 32.600 -0.383 0.000 1.339 96 M HN 0.184 nan 8.290 nan 0.000 0.409 97 V N -0.441 119.188 119.914 -0.475 0.000 2.379 97 V HA -0.119 4.000 4.120 -0.002 0.000 0.243 97 V C 2.286 178.245 176.094 -0.225 0.000 1.035 97 V CA 1.071 63.139 62.300 -0.387 0.000 1.035 97 V CB -0.132 31.364 31.823 -0.544 0.000 0.673 97 V HN 0.384 nan 8.190 nan 0.000 0.457 98 V N -0.194 119.601 119.914 -0.198 0.000 2.407 98 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 98 V C 2.382 178.424 176.094 -0.087 0.000 1.041 98 V CA 1.549 63.787 62.300 -0.103 0.000 1.040 98 V CB -0.434 31.352 31.823 -0.061 0.000 0.671 98 V HN 0.502 nan 8.190 nan 0.000 0.455 99 E N -0.063 120.075 120.200 -0.103 0.000 2.340 99 E HA 0.158 4.507 4.350 -0.002 0.000 0.194 99 E C 1.766 178.316 176.600 -0.084 0.000 0.996 99 E CA 0.820 57.172 56.400 -0.080 0.000 0.869 99 E CB 0.104 29.759 29.700 -0.074 0.000 0.835 99 E HN 0.600 nan 8.360 nan 0.000 0.493 100 G N 1.798 110.531 108.800 -0.111 0.000 2.221 100 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.265 100 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.265 100 G C 0.403 175.250 174.900 -0.088 0.000 1.041 100 G CA 0.381 45.420 45.100 -0.102 0.000 0.807 100 G HN 0.486 nan 8.290 nan 0.000 0.502 101 A N -0.081 122.680 122.820 -0.098 0.000 2.304 101 A HA 0.773 5.092 4.320 -0.002 0.000 0.271 101 A C -1.533 176.004 177.584 -0.079 0.000 1.091 101 A CA -1.284 50.706 52.037 -0.079 0.000 0.812 101 A CB 0.445 19.398 19.000 -0.078 0.000 1.056 101 A HN 0.169 nan 8.150 nan 0.000 0.489 102 P HA 0.142 nan 4.420 nan 0.000 0.256 102 P C -2.294 174.971 177.300 -0.059 0.000 1.189 102 P CA -0.143 62.928 63.100 -0.049 0.000 0.808 102 P CB -0.479 31.200 31.700 -0.035 0.000 0.793 103 P HA -0.097 nan 4.420 nan 0.000 0.261 103 P C -0.068 177.201 177.300 -0.052 0.000 1.173 103 P CA 0.575 63.627 63.100 -0.080 0.000 0.760 103 P CB 0.315 31.968 31.700 -0.079 0.000 0.783 104 D N 4.798 125.163 120.400 -0.057 0.000 2.343 104 D HA 0.054 4.693 4.640 -0.002 0.000 0.255 104 D C -1.464 174.826 176.300 -0.016 0.000 1.187 104 D CA -1.899 52.081 54.000 -0.034 0.000 0.875 104 D CB 0.943 41.719 40.800 -0.039 0.000 1.136 104 D HN 0.133 nan 8.370 nan 0.000 0.469 105 P HA -0.116 nan 4.420 nan 0.000 0.218 105 P C 1.116 178.430 177.300 0.023 0.000 1.146 105 P CA 1.116 64.227 63.100 0.018 0.000 0.813 105 P CB 0.234 31.945 31.700 0.020 0.000 0.778 106 T N -0.650 113.913 114.554 0.015 0.000 2.946 106 T HA -0.103 4.246 4.350 -0.002 0.000 0.271 106 T C 1.505 176.222 174.700 0.029 0.000 1.104 106 T CA 0.847 62.960 62.100 0.021 0.000 1.114 106 T CB -0.762 68.115 68.868 0.014 0.000 0.867 106 T HN 0.161 nan 8.240 nan 0.000 0.513 107 L N 0.368 121.604 121.223 0.022 0.000 2.362 107 L HA 0.094 4.433 4.340 -0.002 0.000 0.219 107 L C 2.119 179.019 176.870 0.051 0.000 1.134 107 L CA 0.394 55.254 54.840 0.035 0.000 0.807 107 L CB -1.308 40.758 42.059 0.013 0.000 0.927 107 L HN 0.464 nan 8.230 nan 0.000 0.447 108 G N 0.760 109.593 108.800 0.054 0.000 2.634 108 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.309 108 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.309 108 G C 0.516 175.463 174.900 0.077 0.000 1.265 108 G CA 0.590 45.735 45.100 0.074 0.000 0.998 108 G HN 0.284 nan 8.290 nan 0.000 0.551 109 D N 0.642 121.092 120.400 0.083 0.000 2.309 109 D HA 0.019 4.658 4.640 -0.002 0.000 0.212 109 D C 2.568 178.858 176.300 -0.017 0.000 0.968 109 D CA 0.765 54.809 54.000 0.072 0.000 0.882 109 D CB -0.174 40.682 40.800 0.094 0.000 0.918 109 D HN 0.380 nan 8.370 nan 0.000 0.503 110 L N 0.041 121.272 121.223 0.013 0.000 2.265 110 L HA -0.116 4.223 4.340 -0.002 0.000 0.215 110 L C 2.158 179.011 176.870 -0.028 0.000 1.117 110 L CA 0.335 55.215 54.840 0.066 0.000 0.782 110 L CB -0.244 41.928 42.059 0.189 0.000 0.914 110 L HN 0.091 nan 8.230 nan 0.000 0.441 111 L N -0.309 120.821 121.223 -0.155 0.000 2.261 111 L HA -0.203 4.136 4.340 -0.002 0.000 0.216 111 L C 2.731 179.172 176.870 -0.716 0.000 1.114 111 L CA 0.795 55.424 54.840 -0.351 0.000 0.777 111 L CB -0.694 41.194 42.059 -0.285 0.000 0.910 111 L HN 0.268 nan 8.230 nan 0.000 0.440 112 A N -0.185 122.206 122.820 -0.715 0.000 2.125 112 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 112 A C 2.034 179.461 177.584 -0.261 0.000 1.156 112 A CA 1.105 52.767 52.037 -0.626 0.000 0.671 112 A CB -0.429 18.453 19.000 -0.198 0.000 0.794 112 A HN 0.447 nan 8.150 nan 0.000 0.459 113 L N -0.893 120.228 121.223 -0.169 0.000 2.611 113 L HA 0.017 4.356 4.340 -0.002 0.000 0.229 113 L C 2.163 178.940 176.870 -0.155 0.000 1.137 113 L CA -0.019 54.772 54.840 -0.082 0.000 0.901 113 L CB -0.246 41.853 42.059 0.068 0.000 1.098 113 L HN 0.464 nan 8.230 nan 0.000 0.456 114 Q N 0.516 120.192 119.800 -0.207 0.000 2.133 114 Q HA -0.235 4.104 4.340 -0.002 0.000 0.208 114 Q C 2.213 178.137 176.000 -0.127 0.000 0.991 114 Q CA 1.865 57.557 55.803 -0.185 0.000 0.867 114 Q CB -0.324 28.322 28.738 -0.153 0.000 0.911 114 Q HN 0.655 nan 8.270 nan 0.000 0.417 115 G N -0.441 108.309 108.800 -0.083 0.000 2.498 115 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 115 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 115 G C 1.335 176.200 174.900 -0.058 0.000 1.119 115 G CA 0.702 45.772 45.100 -0.051 0.000 0.766 115 G HN 0.236 nan 8.290 nan 0.000 0.552 116 V N 1.149 121.016 119.914 -0.077 0.000 2.626 116 V HA -0.095 4.024 4.120 -0.002 0.000 0.252 116 V C 3.191 179.235 176.094 -0.083 0.000 1.067 116 V CA 1.554 63.812 62.300 -0.069 0.000 1.081 116 V CB -0.561 31.222 31.823 -0.066 0.000 0.686 116 V HN 0.454 nan 8.190 nan 0.000 0.468 117 A N 0.030 122.782 122.820 -0.114 0.000 2.024 117 A HA -0.217 4.103 4.320 -0.002 0.000 0.220 117 A C 2.179 179.720 177.584 -0.071 0.000 1.164 117 A CA 1.616 53.587 52.037 -0.110 0.000 0.643 117 A CB -0.365 18.557 19.000 -0.131 0.000 0.806 117 A HN 0.575 nan 8.150 nan 0.000 0.451 118 K N -0.839 119.527 120.400 -0.058 0.000 2.487 118 K HA 0.227 4.546 4.320 -0.002 0.000 0.192 118 K C -0.528 176.053 176.600 -0.032 0.000 1.027 118 K CA 0.213 56.476 56.287 -0.040 0.000 1.054 118 K CB 0.017 32.498 32.500 -0.032 0.000 0.824 118 K HN 0.396 nan 8.250 nan 0.000 0.510 119 L N 2.384 123.587 121.223 -0.034 0.000 2.384 119 L HA 0.217 4.556 4.340 -0.002 0.000 0.261 119 L C -1.705 175.152 176.870 -0.022 0.000 1.024 119 L CA -1.683 53.143 54.840 -0.025 0.000 0.899 119 L CB 1.223 43.269 42.059 -0.022 0.000 1.243 119 L HN -0.140 nan 8.230 nan 0.000 0.449 120 P HA -0.238 nan 4.420 nan 0.000 0.216 120 P C 1.280 178.577 177.300 -0.004 0.000 1.150 120 P CA 1.444 64.536 63.100 -0.013 0.000 0.843 120 P CB 0.481 32.174 31.700 -0.011 0.000 0.787 121 A N -0.347 122.471 122.820 -0.004 0.000 2.119 121 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 121 A C 2.062 179.650 177.584 0.006 0.000 1.153 121 A CA 0.993 53.031 52.037 0.002 0.000 0.692 121 A CB -0.496 18.504 19.000 -0.001 0.000 0.799 121 A HN 0.038 nan 8.150 nan 0.000 0.458 122 R N -1.083 119.419 120.500 0.002 0.000 2.437 122 R HA 0.215 4.554 4.340 -0.002 0.000 0.257 122 R C 1.540 177.849 176.300 0.016 0.000 0.927 122 R CA 0.404 56.508 56.100 0.008 0.000 1.078 122 R CB -0.946 29.353 30.300 -0.002 0.000 1.161 122 R HN 0.347 nan 8.270 nan 0.000 0.529 123 V N 1.851 121.770 119.914 0.008 0.000 2.324 123 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 123 V C 2.108 178.234 176.094 0.053 0.000 1.060 123 V CA 1.856 64.161 62.300 0.008 0.000 1.042 123 V CB -0.303 31.517 31.823 -0.005 0.000 0.650 123 V HN 0.290 nan 8.190 nan 0.000 0.450 124 K N -1.052 119.387 120.400 0.066 0.000 2.288 124 K HA -0.113 4.206 4.320 -0.002 0.000 0.201 124 K C 2.094 178.756 176.600 0.103 0.000 1.048 124 K CA 1.407 57.757 56.287 0.104 0.000 0.956 124 K CB -0.376 32.178 32.500 0.090 0.000 0.746 124 K HN 0.508 nan 8.250 nan 0.000 0.461 125 C N 0.476 119.820 119.300 0.074 0.000 2.450 125 C HA -0.003 4.456 4.460 -0.002 0.000 0.279 125 C C 2.791 177.835 174.990 0.090 0.000 1.335 125 C CA 0.721 59.778 59.018 0.065 0.000 1.749 125 C CB -0.682 27.081 27.740 0.038 0.000 1.963 125 C HN 0.500 nan 8.230 nan 0.000 0.501 126 A N 1.065 123.962 122.820 0.129 0.000 1.935 126 A HA -0.079 4.240 4.320 -0.002 0.000 0.214 126 A C 2.255 180.060 177.584 0.368 0.000 1.178 126 A CA 1.955 54.138 52.037 0.243 0.000 0.640 126 A CB -0.879 18.273 19.000 0.253 0.000 0.825 126 A HN 0.620 nan 8.150 nan 0.000 0.447 127 T N -2.462 112.254 114.554 0.270 0.000 3.067 127 T HA 0.033 4.382 4.350 -0.002 0.000 0.257 127 T C 1.685 176.440 174.700 0.091 0.000 1.105 127 T CA 0.906 63.125 62.100 0.198 0.000 1.104 127 T CB -0.332 68.558 68.868 0.036 0.000 0.925 127 T HN 0.132 nan 8.240 nan 0.000 0.498 128 L N 2.030 123.347 121.223 0.156 0.000 2.013 128 L HA 0.023 4.362 4.340 -0.002 0.000 0.212 128 L C 2.808 179.720 176.870 0.070 0.000 1.073 128 L CA 2.133 57.066 54.840 0.157 0.000 0.753 128 L CB -1.087 41.035 42.059 0.105 0.000 0.890 128 L HN 0.368 nan 8.230 nan 0.000 0.432 129 A N -1.762 121.030 122.820 -0.048 0.000 1.969 129 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 129 A C 1.969 179.392 177.584 -0.267 0.000 1.169 129 A CA 1.526 53.434 52.037 -0.216 0.000 0.635 129 A CB -1.172 17.563 19.000 -0.442 0.000 0.810 129 A HN 0.676 nan 8.150 nan 0.000 0.445 130 W N -0.857 120.310 121.300 -0.222 0.000 2.436 130 W HA -0.048 4.612 4.660 -0.001 0.000 0.284 130 W C 2.393 178.828 176.519 -0.140 0.000 1.225 130 W CA 1.166 58.372 57.345 -0.232 0.000 1.271 130 W CB -0.313 28.967 29.460 -0.300 0.000 1.114 130 W HN 0.417 nan 8.180 nan 0.000 0.559 131 H N -0.434 118.749 119.070 0.189 0.000 2.357 131 H HA -0.011 4.544 4.556 -0.002 0.000 0.301 131 H C 2.197 177.564 175.328 0.064 0.000 1.082 131 H CA 1.683 57.802 56.048 0.119 0.000 1.342 131 H CB -1.028 28.790 29.762 0.094 0.000 1.389 131 H HN 0.161 nan 8.280 nan 0.000 0.511 132 A N 1.155 124.060 122.820 0.140 0.000 1.902 132 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 132 A C 2.527 180.126 177.584 0.026 0.000 1.181 132 A CA 1.279 53.355 52.037 0.065 0.000 0.623 132 A CB -0.756 18.261 19.000 0.029 0.000 0.818 132 A HN 0.294 nan 8.150 nan 0.000 0.443 133 L N 0.242 121.452 121.223 -0.023 0.000 1.989 133 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 133 L C 2.191 179.076 176.870 0.025 0.000 1.071 133 L CA 2.549 57.362 54.840 -0.045 0.000 0.749 133 L CB -0.783 41.194 42.059 -0.138 0.000 0.890 133 L HN 0.529 nan 8.230 nan 0.000 0.431 134 E N -0.753 119.495 120.200 0.080 0.000 2.097 134 E HA -0.308 4.041 4.350 -0.002 0.000 0.196 134 E C 2.064 178.707 176.600 0.071 0.000 1.000 134 E CA 1.455 57.912 56.400 0.096 0.000 0.804 134 E CB -0.111 29.675 29.700 0.144 0.000 0.740 134 E HN 0.526 nan 8.360 nan 0.000 0.454 135 E N 0.819 121.062 120.200 0.071 0.000 2.106 135 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 135 E C 1.762 178.382 176.600 0.034 0.000 0.984 135 E CA 1.291 57.721 56.400 0.051 0.000 0.806 135 E CB -0.188 29.542 29.700 0.050 0.000 0.750 135 E HN 0.226 nan 8.360 nan 0.000 0.458 136 A N 0.118 122.954 122.820 0.027 0.000 2.067 136 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 136 A C 2.120 179.712 177.584 0.014 0.000 1.158 136 A CA 1.029 53.075 52.037 0.015 0.000 0.661 136 A CB -0.411 18.591 19.000 0.004 0.000 0.801 136 A HN 0.344 nan 8.150 nan 0.000 0.452 137 L N -1.111 120.125 121.223 0.021 0.000 2.375 137 L HA 0.062 4.401 4.340 -0.002 0.000 0.215 137 L C 1.424 178.308 176.870 0.023 0.000 1.108 137 L CA -0.128 54.724 54.840 0.021 0.000 0.830 137 L CB -0.261 41.815 42.059 0.028 0.000 0.959 137 L HN 0.296 nan 8.230 nan 0.000 0.457 138 R N 0.000 120.516 120.500 0.027 0.000 2.786 138 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 138 R CA 0.000 56.114 56.100 0.024 0.000 0.921 138 R CB 0.000 30.316 30.300 0.026 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535