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 2wnl_1_J DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER RA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.344 176.300 0.073 0.000 2.045 -2 D CA 0.000 54.010 54.000 0.017 0.000 0.868 -2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 -1 K N 1.215 121.647 120.400 0.052 0.000 2.044 -1 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 -1 K C 2.273 178.905 176.600 0.054 0.000 1.049 -1 K CA 0.589 56.905 56.287 0.048 0.000 0.945 -1 K CB 0.324 32.841 32.500 0.029 0.000 0.724 -1 K HN 0.020 nan 8.250 nan 0.000 0.440 0 L N 0.625 121.881 121.223 0.055 0.000 2.081 0 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 0 L C 2.550 179.453 176.870 0.056 0.000 1.080 0 L CA 1.406 56.273 54.840 0.046 0.000 0.754 0 L CB -0.411 41.675 42.059 0.045 0.000 0.893 0 L HN 0.289 nan 8.230 nan 0.000 0.433 1 H N -0.622 118.444 119.070 -0.006 0.000 2.299 1 H HA -0.164 4.391 4.556 -0.000 0.000 0.302 1 H C 2.521 177.847 175.328 -0.004 0.000 1.078 1 H CA 1.919 57.963 56.048 -0.005 0.000 1.323 1 H CB 0.025 29.785 29.762 -0.003 0.000 1.381 1 H HN 0.379 nan 8.280 nan 0.000 0.498 2 S N -0.224 115.549 115.700 0.121 0.000 2.399 2 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 2 S C 2.023 176.625 174.600 0.004 0.000 1.022 2 S CA 1.352 59.587 58.200 0.059 0.000 0.983 2 S CB -0.243 62.996 63.200 0.065 0.000 0.803 2 S HN 0.537 nan 8.310 nan 0.000 0.480 3 Q N 0.953 120.753 119.800 -0.001 0.000 2.079 3 Q HA 0.055 4.395 4.340 -0.000 0.000 0.200 3 Q C 2.625 178.587 176.000 -0.062 0.000 0.974 3 Q CA 1.385 57.172 55.803 -0.026 0.000 0.840 3 Q CB -0.498 28.232 28.738 -0.013 0.000 0.898 3 Q HN 0.791 nan 8.270 nan 0.000 0.430 4 A N 1.327 124.098 122.820 -0.081 0.000 1.930 4 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 4 A C 1.704 179.217 177.584 -0.119 0.000 1.175 4 A CA 1.332 53.302 52.037 -0.111 0.000 0.627 4 A CB -0.363 18.544 19.000 -0.153 0.000 0.815 4 A HN 0.295 nan 8.150 nan 0.000 0.443 5 N N -0.220 118.411 118.700 -0.115 0.000 2.188 5 N HA -0.115 4.624 4.740 -0.000 0.000 0.184 5 N C 1.565 177.014 175.510 -0.103 0.000 1.018 5 N CA 1.380 54.393 53.050 -0.062 0.000 0.858 5 N CB -0.461 38.014 38.487 -0.020 0.000 0.989 5 N HN 0.437 nan 8.380 nan 0.000 0.426 6 L N 0.835 121.967 121.223 -0.152 0.000 2.044 6 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 6 L C 2.125 178.799 176.870 -0.327 0.000 1.075 6 L CA 1.312 55.988 54.840 -0.273 0.000 0.747 6 L CB -0.594 41.353 42.059 -0.186 0.000 0.903 6 L HN 0.026 nan 8.230 nan 0.000 0.435 7 M N -1.022 118.455 119.600 -0.206 0.000 2.202 7 M HA -0.206 4.273 4.480 -0.000 0.000 0.262 7 M C 2.401 178.583 176.300 -0.197 0.000 1.063 7 M CA 1.543 56.735 55.300 -0.181 0.000 1.097 7 M CB -0.291 32.244 32.600 -0.108 0.000 1.382 7 M HN 0.206 nan 8.290 nan 0.000 0.413 8 R N 0.259 120.659 120.500 -0.165 0.000 2.075 8 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 8 R C 2.146 178.337 176.300 -0.181 0.000 1.114 8 R CA 1.133 57.169 56.100 -0.107 0.000 0.972 8 R CB -0.379 29.912 30.300 -0.014 0.000 0.869 8 R HN 0.303 nan 8.270 nan 0.000 0.437 9 L N 1.770 122.758 121.223 -0.391 0.000 2.012 9 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 9 L C 1.873 178.141 176.870 -1.003 0.000 1.073 9 L CA 1.957 56.169 54.840 -1.047 0.000 0.748 9 L CB -0.377 40.837 42.059 -1.409 0.000 0.891 9 L HN -0.008 nan 8.230 nan 0.000 0.431 10 K N -1.034 118.798 120.400 -0.946 0.000 2.097 10 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 10 K C 2.357 178.503 176.600 -0.758 0.000 1.050 10 K CA 1.365 57.016 56.287 -1.060 0.000 0.938 10 K CB -0.284 31.752 32.500 -0.774 0.000 0.718 10 K HN 0.416 nan 8.250 nan 0.000 0.442 11 S N 1.025 116.480 115.700 -0.409 0.000 2.383 11 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 11 S C 1.353 175.851 174.600 -0.172 0.000 1.026 11 S CA 1.430 59.510 58.200 -0.200 0.000 0.981 11 S CB -0.181 62.950 63.200 -0.116 0.000 0.818 11 S HN 0.194 nan 8.310 nan 0.000 0.472 12 D N 1.312 121.587 120.400 -0.208 0.000 2.117 12 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 12 D C 1.935 178.149 176.300 -0.142 0.000 0.987 12 D CA 0.918 54.847 54.000 -0.118 0.000 0.829 12 D CB -0.382 40.395 40.800 -0.039 0.000 0.961 12 D HN 0.380 nan 8.370 nan 0.000 0.460 13 L N -0.774 120.252 121.223 -0.330 0.000 2.056 13 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 13 L C 2.258 179.108 176.870 -0.033 0.000 1.078 13 L CA 0.989 55.665 54.840 -0.273 0.000 0.749 13 L CB -0.261 41.470 42.059 -0.548 0.000 0.901 13 L HN 0.041 nan 8.230 nan 0.000 0.433 14 F N -0.870 119.064 119.950 -0.027 0.000 2.298 14 F HA 0.006 4.533 4.527 -0.000 0.000 0.282 14 F C 2.237 178.043 175.800 0.010 0.000 1.045 14 F CA 0.023 58.028 58.000 0.008 0.000 1.280 14 F CB -0.231 38.767 39.000 -0.003 0.000 1.114 14 F HN 0.007 nan 8.300 nan 0.000 0.546 15 N N 0.329 119.141 118.700 0.188 0.000 2.300 15 N HA -0.031 4.709 4.740 -0.000 0.000 0.179 15 N C 1.119 176.672 175.510 0.071 0.000 1.016 15 N CA 0.822 53.938 53.050 0.110 0.000 0.876 15 N CB -0.240 38.289 38.487 0.070 0.000 0.979 15 N HN 0.156 nan 8.380 nan 0.000 0.432 16 R N -0.044 120.488 120.500 0.052 0.000 2.427 16 R HA 0.302 4.641 4.340 -0.000 0.000 0.262 16 R C -0.396 175.936 176.300 0.053 0.000 0.943 16 R CA 0.037 56.161 56.100 0.040 0.000 1.081 16 R CB 0.329 30.641 30.300 0.020 0.000 1.166 16 R HN 0.064 nan 8.270 nan 0.000 0.534 17 S N 0.651 116.397 115.700 0.078 0.000 2.595 17 S HA 0.454 4.923 4.470 -0.000 0.000 0.281 17 S C -2.716 171.944 174.600 0.100 0.000 1.117 17 S CA -1.492 56.761 58.200 0.088 0.000 0.873 17 S CB 2.092 65.352 63.200 0.100 0.000 1.108 17 S HN -0.098 nan 8.310 nan 0.000 0.477 18 P HA 0.206 nan 4.420 nan 0.000 0.266 18 P C -0.542 176.832 177.300 0.124 0.000 1.215 18 P CA 0.150 63.304 63.100 0.090 0.000 0.763 18 P CB 0.035 31.780 31.700 0.074 0.000 0.806 19 M N 2.505 122.178 119.600 0.122 0.000 2.245 19 M HA 0.121 4.600 4.480 -0.000 0.000 0.330 19 M C 0.237 176.635 176.300 0.164 0.000 1.098 19 M CA -0.058 55.339 55.300 0.161 0.000 1.172 19 M CB 0.024 32.704 32.600 0.134 0.000 1.467 19 M HN 0.319 nan 8.290 nan 0.000 0.454 20 Y N 4.452 124.789 120.300 0.062 0.000 2.365 20 Y HA 0.242 4.792 4.550 -0.001 0.000 0.340 20 Y C -1.576 174.268 175.900 -0.093 0.000 1.016 20 Y CA -1.627 56.453 58.100 -0.033 0.000 1.196 20 Y CB 0.787 39.219 38.460 -0.046 0.000 1.167 20 Y HN 0.478 nan 8.280 nan 0.000 0.509 21 P HA 0.252 nan 4.420 nan 0.000 0.245 21 P C 0.052 176.948 177.300 -0.674 0.000 1.206 21 P CA 1.086 63.932 63.100 -0.423 0.000 0.781 21 P CB 0.466 32.008 31.700 -0.263 0.000 0.994 22 G N 0.883 108.698 108.800 -1.642 0.000 2.479 22 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 22 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 22 G C -3.326 170.963 174.900 -1.018 0.000 1.295 22 G CA -0.916 43.302 45.100 -1.469 0.000 0.922 22 G HN -0.048 nan 8.290 nan 0.000 0.582 23 P HA 0.427 nan 4.420 nan 0.000 0.275 23 P C 0.410 177.579 177.300 -0.217 0.000 1.227 23 P CA 0.371 63.225 63.100 -0.410 0.000 0.781 23 P CB 1.244 32.709 31.700 -0.391 0.000 0.906 24 T N -1.431 113.054 114.554 -0.114 0.000 2.919 24 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 24 T C 1.131 175.837 174.700 0.011 0.000 1.020 24 T CA -0.739 61.347 62.100 -0.023 0.000 0.994 24 T CB 1.348 70.196 68.868 -0.033 0.000 1.180 24 T HN 0.175 nan 8.240 nan 0.000 0.566 25 K N -0.129 120.298 120.400 0.045 0.000 2.217 25 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 25 K C 1.396 178.015 176.600 0.031 0.000 1.051 25 K CA 1.155 57.484 56.287 0.069 0.000 0.952 25 K CB -0.131 32.434 32.500 0.107 0.000 0.736 25 K HN 0.524 nan 8.250 nan 0.000 0.453 26 D N 0.765 121.174 120.400 0.015 0.000 2.178 26 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 26 D C 0.204 176.501 176.300 -0.005 0.000 0.974 26 D CA 1.246 55.248 54.000 0.003 0.000 0.841 26 D CB 0.053 40.853 40.800 0.001 0.000 0.953 26 D HN 0.116 nan 8.370 nan 0.000 0.478 27 D N -0.194 120.199 120.400 -0.012 0.000 2.656 27 D HA 0.155 4.795 4.640 -0.000 0.000 0.303 27 D C -2.648 173.637 176.300 -0.025 0.000 1.199 27 D CA -1.857 52.136 54.000 -0.012 0.000 0.797 27 D CB 1.061 41.858 40.800 -0.005 0.000 1.170 27 D HN -0.101 nan 8.370 nan 0.000 0.509 28 P HA 0.221 nan 4.420 nan 0.000 0.272 28 P C -0.795 176.486 177.300 -0.032 0.000 1.230 28 P CA -0.688 62.392 63.100 -0.033 0.000 0.788 28 P CB 1.304 32.992 31.700 -0.020 0.000 0.949 29 L N 1.296 122.492 121.223 -0.046 0.000 2.365 29 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 29 L C -0.473 176.405 176.870 0.014 0.000 1.000 29 L CA -0.106 54.720 54.840 -0.024 0.000 0.819 29 L CB 1.947 43.959 42.059 -0.079 0.000 1.284 29 L HN 0.225 nan 8.230 nan 0.000 0.418 30 T N 4.269 118.852 114.554 0.049 0.000 2.738 30 T HA 0.514 4.864 4.350 -0.000 0.000 0.298 30 T C -0.450 174.330 174.700 0.134 0.000 0.962 30 T CA -0.243 61.900 62.100 0.072 0.000 0.972 30 T CB 0.652 69.553 68.868 0.055 0.000 0.928 30 T HN 0.355 nan 8.240 nan 0.000 0.474 31 V N 4.522 124.518 119.914 0.136 0.000 2.427 31 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 31 V C 0.485 176.665 176.094 0.143 0.000 1.034 31 V CA -0.747 61.670 62.300 0.196 0.000 0.893 31 V CB 1.750 33.672 31.823 0.164 0.000 0.982 31 V HN 0.886 nan 8.190 nan 0.000 0.452 32 T N 6.338 120.980 114.554 0.147 0.000 2.824 32 T HA 0.717 5.066 4.350 -0.000 0.000 0.280 32 T C -0.430 174.295 174.700 0.041 0.000 0.995 32 T CA -0.382 61.764 62.100 0.076 0.000 1.009 32 T CB 1.145 70.046 68.868 0.053 0.000 0.955 32 T HN 0.347 nan 8.240 nan 0.000 0.452 33 L N 1.792 123.003 121.223 -0.021 0.000 2.354 33 L HA 0.884 5.224 4.340 -0.000 0.000 0.269 33 L C 0.329 177.080 176.870 -0.199 0.000 1.005 33 L CA -0.908 53.842 54.840 -0.151 0.000 0.819 33 L CB 2.289 44.235 42.059 -0.188 0.000 1.311 33 L HN 0.859 nan 8.230 nan 0.000 0.423 34 G N 1.196 109.779 108.800 -0.362 0.000 2.766 34 G HA2 0.629 4.589 3.960 -0.000 0.000 0.297 34 G HA3 0.629 4.589 3.960 -0.000 0.000 0.297 34 G C -1.784 172.838 174.900 -0.462 0.000 1.431 34 G CA -0.339 44.591 45.100 -0.284 0.000 1.042 34 G HN 0.204 nan 8.290 nan 0.000 0.542 35 F N 0.667 120.519 119.950 -0.163 0.000 2.450 35 F HA 0.618 5.145 4.527 -0.000 0.000 0.332 35 F C 0.634 176.315 175.800 -0.198 0.000 1.093 35 F CA -0.537 57.337 58.000 -0.210 0.000 1.003 35 F CB 2.904 41.707 39.000 -0.329 0.000 1.151 35 F HN 0.235 nan 8.300 nan 0.000 0.474 36 T N 4.524 119.014 114.554 -0.107 0.000 2.912 36 T HA 0.295 4.645 4.350 -0.000 0.000 0.326 36 T C -0.746 173.839 174.700 -0.193 0.000 1.080 36 T CA -0.429 61.500 62.100 -0.285 0.000 1.000 36 T CB 0.504 68.914 68.868 -0.764 0.000 1.008 36 T HN 0.278 nan 8.240 nan 0.000 0.473 37 L N 3.865 125.084 121.223 -0.007 0.000 2.361 37 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 37 L C 1.197 178.181 176.870 0.191 0.000 1.113 37 L CA 0.678 55.593 54.840 0.126 0.000 0.849 37 L CB 0.577 42.720 42.059 0.140 0.000 1.155 37 L HN 0.637 nan 8.230 nan 0.000 0.452 38 Q N 1.789 121.662 119.800 0.122 0.000 2.304 38 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 38 Q C -0.391 175.458 176.000 -0.252 0.000 0.936 38 Q CA 0.443 56.248 55.803 0.005 0.000 0.878 38 Q CB 0.782 29.531 28.738 0.019 0.000 0.983 38 Q HN 0.667 nan 8.270 nan 0.000 0.516 39 D N -0.961 119.374 120.400 -0.109 0.000 2.717 39 D HA 0.311 4.951 4.640 -0.000 0.000 0.223 39 D C -1.571 174.804 176.300 0.126 0.000 1.240 39 D CA -0.436 53.456 54.000 -0.180 0.000 0.801 39 D CB 1.714 42.448 40.800 -0.109 0.000 1.556 39 D HN -0.051 nan 8.370 nan 0.000 0.462 40 I N 3.605 124.319 120.570 0.240 0.000 2.287 40 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 40 I C 1.425 177.662 176.117 0.200 0.000 1.069 40 I CA -0.509 60.871 61.300 0.133 0.000 1.237 40 I CB 1.547 39.517 38.000 -0.050 0.000 1.418 40 I HN 0.253 nan 8.210 nan 0.000 0.481 41 V N 5.126 125.117 119.914 0.129 0.000 2.488 41 V HA -0.037 4.083 4.120 -0.000 0.000 0.246 41 V C 0.757 176.974 176.094 0.205 0.000 1.046 41 V CA 1.284 63.674 62.300 0.149 0.000 1.053 41 V CB -0.447 31.426 31.823 0.083 0.000 0.679 41 V HN 0.742 nan 8.190 nan 0.000 0.458 42 K N -0.441 120.036 120.400 0.128 0.000 2.569 42 K HA 0.596 4.915 4.320 -0.000 0.000 0.259 42 K C -1.833 174.757 176.600 -0.016 0.000 0.932 42 K CA -0.197 56.166 56.287 0.127 0.000 0.833 42 K CB 1.963 34.520 32.500 0.095 0.000 1.340 42 K HN 0.082 nan 8.250 nan 0.000 0.429 43 A N 3.134 125.956 122.820 0.003 0.000 2.332 43 A HA 0.360 4.680 4.320 -0.000 0.000 0.300 43 A C -1.481 176.121 177.584 0.031 0.000 1.153 43 A CA -0.596 51.408 52.037 -0.054 0.000 0.764 43 A CB 1.196 20.123 19.000 -0.122 0.000 1.174 43 A HN 0.652 nan 8.150 nan 0.000 0.467 44 D N 2.588 122.985 120.400 -0.005 0.000 2.427 44 D HA 0.275 4.915 4.640 -0.000 0.000 0.226 44 D C 1.113 177.410 176.300 -0.006 0.000 1.076 44 D CA 0.234 54.239 54.000 0.007 0.000 0.849 44 D CB 1.282 42.081 40.800 -0.003 0.000 1.052 44 D HN 0.406 nan 8.370 nan 0.000 0.515 45 S N 1.319 117.026 115.700 0.011 0.000 2.593 45 S HA -0.083 4.387 4.470 -0.000 0.000 0.217 45 S C 1.625 176.224 174.600 -0.002 0.000 0.966 45 S CA 0.460 58.662 58.200 0.002 0.000 0.914 45 S CB -0.062 63.147 63.200 0.015 0.000 0.776 45 S HN 0.326 nan 8.310 nan 0.000 0.523 46 S N 1.565 117.265 115.700 0.000 0.000 2.478 46 S HA -0.015 4.454 4.470 -0.000 0.000 0.222 46 S C 1.661 176.256 174.600 -0.009 0.000 1.008 46 S CA 0.779 58.977 58.200 -0.002 0.000 0.928 46 S CB -0.612 62.590 63.200 0.003 0.000 0.781 46 S HN 0.702 nan 8.310 nan 0.000 0.518 47 T N -2.313 112.232 114.554 -0.015 0.000 3.003 47 T HA 0.292 4.641 4.350 -0.000 0.000 0.261 47 T C 0.108 174.785 174.700 -0.038 0.000 1.003 47 T CA -0.096 61.991 62.100 -0.023 0.000 0.917 47 T CB -0.433 68.422 68.868 -0.021 0.000 1.084 47 T HN 0.229 nan 8.240 nan 0.000 0.522 48 N N 2.168 120.840 118.700 -0.046 0.000 2.708 48 N HA -0.125 4.615 4.740 -0.000 0.000 0.255 48 N C -1.016 174.420 175.510 -0.123 0.000 1.046 48 N CA 0.788 53.793 53.050 -0.074 0.000 0.715 48 N CB -1.321 37.129 38.487 -0.061 0.000 0.895 48 N HN 0.760 nan 8.380 nan 0.000 0.545 49 E N -0.561 119.563 120.200 -0.127 0.000 2.210 49 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 49 E C -0.557 175.918 176.600 -0.209 0.000 0.883 49 E CA -0.840 55.453 56.400 -0.177 0.000 0.761 49 E CB 2.271 31.917 29.700 -0.090 0.000 1.156 49 E HN -0.031 nan 8.360 nan 0.000 0.412 50 V N 2.531 122.222 119.914 -0.372 0.000 2.680 50 V HA 0.304 4.424 4.120 -0.000 0.000 0.309 50 V C -0.915 175.144 176.094 -0.057 0.000 1.052 50 V CA -0.886 61.249 62.300 -0.275 0.000 0.908 50 V CB 2.144 33.732 31.823 -0.393 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 3.894 124.307 120.400 0.021 0.000 2.308 51 D HA 0.640 5.279 4.640 -0.000 0.000 0.242 51 D C -0.635 175.745 176.300 0.133 0.000 1.059 51 D CA -0.037 54.031 54.000 0.112 0.000 0.830 51 D CB 1.728 42.570 40.800 0.069 0.000 1.161 51 D HN 0.282 nan 8.370 nan 0.000 0.494 52 L N 1.273 122.624 121.223 0.212 0.000 2.342 52 L HA 0.641 4.980 4.340 -0.000 0.000 0.271 52 L C -0.474 176.522 176.870 0.210 0.000 1.008 52 L CA -1.231 53.738 54.840 0.215 0.000 0.818 52 L CB 2.108 44.319 42.059 0.253 0.000 1.296 52 L HN -0.028 nan 8.230 nan 0.000 0.427 53 V N 2.588 122.601 119.914 0.164 0.000 2.448 53 V HA 0.573 4.692 4.120 -0.000 0.000 0.295 53 V C -1.160 175.021 176.094 0.145 0.000 1.025 53 V CA -0.487 61.850 62.300 0.062 0.000 0.859 53 V CB 1.475 33.298 31.823 0.001 0.000 0.988 53 V HN 0.698 nan 8.190 nan 0.000 0.431 54 Y N 3.831 124.158 120.300 0.044 0.000 2.604 54 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 54 Y C -1.419 174.523 175.900 0.071 0.000 1.158 54 Y CA -2.014 56.089 58.100 0.005 0.000 1.056 54 Y CB 0.986 39.456 38.460 0.015 0.000 1.330 54 Y HN 0.633 nan 8.280 nan 0.000 0.457 55 Y N -0.238 120.133 120.300 0.119 0.000 2.420 55 Y HA 0.739 5.289 4.550 -0.000 0.000 0.334 55 Y C -0.440 175.514 175.900 0.090 0.000 1.094 55 Y CA -1.351 56.755 58.100 0.011 0.000 1.126 55 Y CB 1.938 40.352 38.460 -0.075 0.000 1.217 55 Y HN 0.807 nan 8.280 nan 0.000 0.462 56 E N 2.897 123.161 120.200 0.106 0.000 2.145 56 E HA 0.166 4.516 4.350 -0.000 0.000 0.262 56 E C -1.410 175.074 176.600 -0.192 0.000 0.883 56 E CA -0.815 55.474 56.400 -0.184 0.000 0.748 56 E CB 1.226 30.837 29.700 -0.149 0.000 1.140 56 E HN 0.850 nan 8.360 nan 0.000 0.417 57 Q N 3.656 123.328 119.800 -0.214 0.000 2.294 57 Q HA 0.138 4.477 4.340 -0.000 0.000 0.257 57 Q C -1.001 174.938 176.000 -0.101 0.000 0.955 57 Q CA -0.072 55.662 55.803 -0.115 0.000 0.936 57 Q CB 0.883 29.578 28.738 -0.073 0.000 1.188 57 Q HN 0.501 nan 8.270 nan 0.000 0.420 58 Q N 4.081 123.890 119.800 0.016 0.000 2.333 58 Q HA 0.514 4.854 4.340 -0.000 0.000 0.267 58 Q C -1.120 175.012 176.000 0.220 0.000 1.012 58 Q CA -0.693 55.217 55.803 0.179 0.000 0.824 58 Q CB 2.198 31.160 28.738 0.373 0.000 1.290 58 Q HN 0.598 nan 8.270 nan 0.000 0.449 59 R N 0.958 121.599 120.500 0.235 0.000 2.725 59 R HA 0.810 5.150 4.340 -0.000 0.000 0.277 59 R C -1.573 174.913 176.300 0.311 0.000 0.987 59 R CA -0.871 55.293 56.100 0.106 0.000 0.901 59 R CB 1.585 31.864 30.300 -0.034 0.000 1.207 59 R HN 0.732 nan 8.270 nan 0.000 0.463 60 W N 0.360 121.677 121.300 0.029 0.000 3.059 60 W HA 0.568 5.228 4.660 -0.001 0.000 0.329 60 W C -2.034 174.474 176.519 -0.019 0.000 1.246 60 W CA -1.092 56.266 57.345 0.022 0.000 1.190 60 W CB 1.341 30.850 29.460 0.083 0.000 1.423 60 W HN 0.651 nan 8.180 nan 0.000 0.571 61 K N 2.349 122.842 120.400 0.156 0.000 2.471 61 K HA 0.646 4.965 4.320 -0.000 0.000 0.252 61 K C -1.846 174.763 176.600 0.015 0.000 0.938 61 K CA -0.669 55.616 56.287 -0.003 0.000 0.796 61 K CB 1.471 33.949 32.500 -0.038 0.000 1.161 61 K HN 0.749 nan 8.250 nan 0.000 0.425 62 L N 4.078 125.279 121.223 -0.038 0.000 2.385 62 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 62 L C 0.835 177.675 176.870 -0.049 0.000 0.990 62 L CA -0.690 54.088 54.840 -0.103 0.000 0.821 62 L CB 1.872 43.811 42.059 -0.201 0.000 1.279 62 L HN 0.770 nan 8.230 nan 0.000 0.412 63 N N 0.415 119.095 118.700 -0.034 0.000 2.223 63 N HA -0.204 4.535 4.740 -0.000 0.000 0.185 63 N C 1.903 177.439 175.510 0.043 0.000 1.016 63 N CA 1.119 54.173 53.050 0.007 0.000 0.863 63 N CB 0.114 38.611 38.487 0.016 0.000 0.983 63 N HN 0.719 nan 8.380 nan 0.000 0.429 64 S N 0.862 116.585 115.700 0.038 0.000 2.423 64 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 64 S C 1.309 175.982 174.600 0.122 0.000 1.028 64 S CA 1.023 59.274 58.200 0.085 0.000 1.000 64 S CB -0.149 63.105 63.200 0.089 0.000 0.797 64 S HN 0.298 nan 8.310 nan 0.000 0.487 65 L N 0.131 121.427 121.223 0.121 0.000 2.910 65 L HA 0.437 4.776 4.340 -0.000 0.000 0.252 65 L C 0.490 177.532 176.870 0.287 0.000 1.195 65 L CA -0.354 54.612 54.840 0.210 0.000 1.003 65 L CB 0.012 42.185 42.059 0.190 0.000 1.328 65 L HN 0.284 nan 8.230 nan 0.000 0.540 66 M N 0.526 120.242 119.600 0.192 0.000 2.255 66 M HA 0.280 4.759 4.480 -0.000 0.000 0.336 66 M C -0.860 175.647 176.300 0.346 0.000 1.135 66 M CA 0.145 55.534 55.300 0.148 0.000 1.145 66 M CB 0.993 33.627 32.600 0.056 0.000 1.473 66 M HN 0.179 nan 8.290 nan 0.000 0.462 67 W N 1.684 123.047 121.300 0.105 0.000 3.275 67 W HA 0.461 5.121 4.660 -0.000 0.000 0.306 67 W C -2.119 174.512 176.519 0.187 0.000 1.259 67 W CA -1.089 56.339 57.345 0.139 0.000 1.194 67 W CB 0.359 29.851 29.460 0.053 0.000 1.375 67 W HN 0.450 nan 8.180 nan 0.000 0.564 68 D N 3.239 123.851 120.400 0.352 0.000 2.316 68 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 68 D C -1.460 175.028 176.300 0.312 0.000 1.171 68 D CA -2.211 51.897 54.000 0.181 0.000 0.856 68 D CB 1.973 42.859 40.800 0.142 0.000 1.090 68 D HN 0.096 nan 8.370 nan 0.000 0.476 69 P HA -0.096 nan 4.420 nan 0.000 0.219 69 P C 0.500 177.914 177.300 0.189 0.000 1.146 69 P CA 1.072 64.280 63.100 0.180 0.000 0.808 69 P CB 0.193 31.814 31.700 -0.132 0.000 0.779 70 N N -0.816 117.937 118.700 0.088 0.000 2.309 70 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 70 N C 1.568 177.087 175.510 0.016 0.000 1.018 70 N CA 0.534 53.611 53.050 0.045 0.000 0.876 70 N CB -0.279 38.214 38.487 0.009 0.000 0.972 70 N HN 0.180 nan 8.380 nan 0.000 0.434 71 E N -0.615 119.587 120.200 0.002 0.000 2.511 71 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 71 E C -0.463 175.832 176.600 -0.508 0.000 1.066 71 E CA 0.506 56.759 56.400 -0.245 0.000 0.871 71 E CB 0.311 29.826 29.700 -0.309 0.000 0.863 71 E HN 0.483 nan 8.360 nan 0.000 0.520 72 Y N -1.093 119.237 120.300 0.050 0.000 2.720 72 Y HA 0.248 4.798 4.550 -0.000 0.000 0.264 72 Y C 0.682 176.592 175.900 0.017 0.000 0.989 72 Y CA -0.024 58.076 58.100 0.000 0.000 1.100 72 Y CB 1.247 39.689 38.460 -0.030 0.000 1.196 72 Y HN 0.033 nan 8.280 nan 0.000 0.631 73 G N 1.306 110.173 108.800 0.113 0.000 2.249 73 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.273 73 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.273 73 G C 0.412 175.382 174.900 0.116 0.000 1.036 73 G CA 0.547 45.709 45.100 0.103 0.000 0.824 73 G HN 0.561 nan 8.290 nan 0.000 0.504 74 N N -1.824 116.953 118.700 0.127 0.000 2.725 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 74 N C 0.528 176.124 175.510 0.143 0.000 1.103 74 N CA 1.536 54.649 53.050 0.105 0.000 0.707 74 N CB -1.047 37.473 38.487 0.056 0.000 1.043 74 N HN 0.756 nan 8.380 nan 0.000 0.553 75 I N 1.050 121.763 120.570 0.238 0.000 2.452 75 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 75 I C 1.897 178.289 176.117 0.459 0.000 1.079 75 I CA 0.281 61.759 61.300 0.297 0.000 1.387 75 I CB 0.908 39.051 38.000 0.238 0.000 1.404 75 I HN 0.150 nan 8.210 nan 0.000 0.522 76 T N 0.206 114.957 114.554 0.328 0.000 3.014 76 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 76 T C -0.021 174.908 174.700 0.383 0.000 1.060 76 T CA -0.023 62.229 62.100 0.253 0.000 1.040 76 T CB -0.065 68.880 68.868 0.129 0.000 0.971 76 T HN 0.702 nan 8.240 nan 0.000 0.497 77 D N 0.553 121.240 120.400 0.477 0.000 2.692 77 D HA 0.544 5.184 4.640 -0.000 0.000 0.290 77 D C -0.941 175.636 176.300 0.461 0.000 1.281 77 D CA -1.176 53.103 54.000 0.465 0.000 0.804 77 D CB 0.487 41.380 40.800 0.156 0.000 1.331 77 D HN 0.339 nan 8.370 nan 0.000 0.432 78 F N -3.000 117.045 119.950 0.158 0.000 2.711 78 F HA 0.835 5.362 4.527 -0.000 0.000 0.313 78 F C -1.058 174.773 175.800 0.051 0.000 1.141 78 F CA -1.352 56.679 58.000 0.051 0.000 0.941 78 F CB 1.311 40.282 39.000 -0.049 0.000 1.349 78 F HN 0.160 nan 8.300 nan 0.000 0.464 79 R N 0.679 121.281 120.500 0.171 0.000 2.474 79 R HA 0.768 5.108 4.340 -0.000 0.000 0.295 79 R C -0.800 175.632 176.300 0.220 0.000 0.980 79 R CA -0.578 55.572 56.100 0.085 0.000 0.934 79 R CB 1.698 32.045 30.300 0.077 0.000 1.101 79 R HN 0.900 nan 8.270 nan 0.000 0.469 80 T N 0.013 114.652 114.554 0.142 0.000 2.889 80 T HA 0.282 4.632 4.350 -0.000 0.000 0.315 80 T C -0.932 173.815 174.700 0.079 0.000 1.291 80 T CA -0.565 61.657 62.100 0.204 0.000 1.028 80 T CB 1.193 70.316 68.868 0.425 0.000 1.235 80 T HN 0.493 nan 8.240 nan 0.000 0.491 81 S N 1.857 117.586 115.700 0.049 0.000 2.552 81 S HA 0.343 4.813 4.470 -0.000 0.000 0.289 81 S C 1.624 176.174 174.600 -0.084 0.000 1.304 81 S CA 0.249 58.441 58.200 -0.014 0.000 1.063 81 S CB 0.235 63.421 63.200 -0.023 0.000 0.848 81 S HN 0.923 nan 8.310 nan 0.000 0.499 82 A N 4.343 127.076 122.820 -0.144 0.000 2.172 82 A HA 0.198 4.517 4.320 -0.000 0.000 0.216 82 A C 2.117 179.573 177.584 -0.213 0.000 1.154 82 A CA 1.377 53.240 52.037 -0.290 0.000 0.701 82 A CB -0.835 17.804 19.000 -0.602 0.000 0.789 82 A HN 1.165 nan 8.150 nan 0.000 0.465 83 A N -0.374 122.356 122.820 -0.150 0.000 2.123 83 A HA 0.034 4.353 4.320 -0.000 0.000 0.214 83 A C 1.384 178.875 177.584 -0.155 0.000 1.152 83 A CA 1.154 53.114 52.037 -0.128 0.000 0.728 83 A CB -0.185 18.760 19.000 -0.091 0.000 0.814 83 A HN 0.376 nan 8.150 nan 0.000 0.464 84 D N 0.003 120.268 120.400 -0.225 0.000 2.317 84 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 84 D C 0.880 176.935 176.300 -0.408 0.000 0.966 84 D CA 0.872 54.606 54.000 -0.443 0.000 0.876 84 D CB -0.008 40.372 40.800 -0.699 0.000 0.927 84 D HN 0.734 nan 8.370 nan 0.000 0.519 85 I N -4.805 115.672 120.570 -0.154 0.000 3.145 85 I HA 0.512 4.682 4.170 -0.000 0.000 0.313 85 I C -1.011 175.194 176.117 0.146 0.000 1.122 85 I CA -1.516 59.818 61.300 0.057 0.000 0.987 85 I CB 1.888 39.983 38.000 0.159 0.000 1.236 85 I HN -0.242 nan 8.210 nan 0.000 0.453 86 W N 3.696 125.073 121.300 0.128 0.000 2.266 86 W HA 0.565 5.224 4.660 -0.001 0.000 0.317 86 W C -0.414 176.144 176.519 0.066 0.000 1.310 86 W CA 0.386 57.802 57.345 0.117 0.000 1.207 86 W CB 1.076 30.689 29.460 0.256 0.000 1.199 86 W HN 0.747 nan 8.180 nan 0.000 0.544 87 T N 4.983 118.988 114.554 -0.916 0.000 2.908 87 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 87 T C -2.580 170.986 174.700 -1.889 0.000 1.034 87 T CA -2.211 59.259 62.100 -1.049 0.000 1.010 87 T CB 1.699 70.259 68.868 -0.512 0.000 1.068 87 T HN 0.292 nan 8.240 nan 0.000 0.481 88 P HA 0.242 nan 4.420 nan 0.000 0.274 88 P C -0.484 176.611 177.300 -0.342 0.000 1.237 88 P CA -0.268 62.327 63.100 -0.842 0.000 0.793 88 P CB 0.608 32.071 31.700 -0.395 0.000 0.977 89 D N 1.588 121.948 120.400 -0.066 0.000 3.168 89 D HA 0.080 4.719 4.640 -0.000 0.000 0.255 89 D C 0.151 176.563 176.300 0.186 0.000 1.314 89 D CA -0.367 53.675 54.000 0.070 0.000 0.900 89 D CB -0.425 40.472 40.800 0.162 0.000 1.072 89 D HN 0.053 nan 8.370 nan 0.000 0.487 90 I N 1.346 122.018 120.570 0.170 0.000 2.598 90 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 90 I C 0.570 176.875 176.117 0.312 0.000 1.140 90 I CA 0.269 61.730 61.300 0.268 0.000 1.420 90 I CB 0.126 38.268 38.000 0.238 0.000 1.387 90 I HN -0.000 nan 8.210 nan 0.000 0.553 91 T N 5.107 119.902 114.554 0.402 0.000 2.886 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 91 T C 0.056 174.971 174.700 0.359 0.000 1.012 91 T CA -0.622 61.674 62.100 0.326 0.000 0.982 91 T CB 1.978 70.977 68.868 0.218 0.000 1.018 91 T HN 0.704 nan 8.240 nan 0.000 0.451 92 A N 1.569 124.465 122.820 0.127 0.000 2.477 92 A HA 0.416 4.736 4.320 -0.000 0.000 0.246 92 A C 0.051 177.687 177.584 0.086 0.000 1.078 92 A CA -0.007 51.892 52.037 -0.229 0.000 0.770 92 A CB -0.092 18.712 19.000 -0.325 0.000 1.011 92 A HN 0.915 nan 8.150 nan 0.000 0.494 93 Y N 1.287 121.477 120.300 -0.183 0.000 2.500 93 Y HA 0.070 4.620 4.550 -0.001 0.000 0.270 93 Y C 1.758 177.659 175.900 0.000 0.000 1.134 93 Y CA 0.786 58.889 58.100 0.005 0.000 1.293 93 Y CB 0.320 38.817 38.460 0.063 0.000 1.063 93 Y HN 0.711 nan 8.280 nan 0.000 0.534 94 S N -1.453 114.303 115.700 0.092 0.000 2.835 94 S HA 0.225 4.695 4.470 -0.000 0.000 0.248 94 S C 0.065 174.723 174.600 0.097 0.000 1.070 94 S CA -0.544 57.712 58.200 0.094 0.000 1.090 94 S CB -0.633 62.646 63.200 0.131 0.000 0.978 94 S HN 0.132 nan 8.310 nan 0.000 0.510 95 S N 1.332 117.058 115.700 0.042 0.000 2.572 95 S HA 0.334 4.804 4.470 -0.000 0.000 0.279 95 S C 1.051 175.673 174.600 0.036 0.000 1.341 95 S CA 0.289 58.525 58.200 0.061 0.000 1.043 95 S CB 0.895 64.103 63.200 0.014 0.000 0.887 95 S HN 0.619 nan 8.310 nan 0.000 0.516 96 T N -0.399 114.183 114.554 0.046 0.000 3.023 96 T HA 0.381 4.730 4.350 -0.000 0.000 0.253 96 T C 0.453 175.156 174.700 0.004 0.000 1.038 96 T CA -0.411 61.697 62.100 0.014 0.000 0.962 96 T CB -0.130 68.741 68.868 0.006 0.000 1.018 96 T HN 0.669 nan 8.240 nan 0.000 0.521 97 R N 0.738 121.246 120.500 0.014 0.000 2.799 97 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 97 R C -3.094 173.204 176.300 -0.003 0.000 1.010 97 R CA -2.151 53.951 56.100 0.003 0.000 0.916 97 R CB 1.059 31.366 30.300 0.013 0.000 1.228 97 R HN 0.031 nan 8.270 nan 0.000 0.469 98 P HA 0.016 nan 4.420 nan 0.000 0.268 98 P C -0.640 176.663 177.300 0.004 0.000 1.205 98 P CA -0.277 62.811 63.100 -0.020 0.000 0.771 98 P CB 0.502 32.186 31.700 -0.026 0.000 0.858 99 V N 3.836 123.758 119.914 0.013 0.000 2.655 99 V HA -0.028 4.092 4.120 -0.000 0.000 0.300 99 V C 0.620 176.723 176.094 0.015 0.000 1.044 99 V CA 0.527 62.849 62.300 0.038 0.000 1.095 99 V CB 0.129 31.994 31.823 0.069 0.000 0.952 99 V HN 0.500 nan 8.190 nan 0.000 0.485 100 Q N 3.216 123.020 119.800 0.006 0.000 2.325 100 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 100 Q C -1.030 174.951 176.000 -0.032 0.000 0.968 100 Q CA -0.563 55.233 55.803 -0.011 0.000 0.877 100 Q CB 2.184 30.916 28.738 -0.010 0.000 1.253 100 Q HN 0.601 nan 8.270 nan 0.000 0.448 101 V N 4.877 124.775 119.914 -0.026 0.000 2.432 101 V HA 0.152 4.271 4.120 -0.000 0.000 0.275 101 V C 0.743 176.810 176.094 -0.044 0.000 1.043 101 V CA -0.042 62.236 62.300 -0.037 0.000 0.925 101 V CB 1.099 32.917 31.823 -0.007 0.000 0.985 101 V HN 0.810 nan 8.190 nan 0.000 0.466 102 L N 3.408 124.590 121.223 -0.068 0.000 2.638 102 L HA 0.239 4.578 4.340 -0.000 0.000 0.232 102 L C 0.871 177.702 176.870 -0.064 0.000 1.099 102 L CA 0.261 55.062 54.840 -0.065 0.000 0.883 102 L CB 0.501 42.512 42.059 -0.079 0.000 1.136 102 L HN 0.779 nan 8.230 nan 0.000 0.492 103 S N -1.325 114.334 115.700 -0.068 0.000 2.599 103 S HA 0.685 5.155 4.470 -0.000 0.000 0.294 103 S C -2.727 171.857 174.600 -0.026 0.000 1.094 103 S CA -1.426 56.733 58.200 -0.069 0.000 0.931 103 S CB 1.513 64.641 63.200 -0.119 0.000 1.093 103 S HN -0.217 nan 8.310 nan 0.000 0.488 104 P HA 0.216 nan 4.420 nan 0.000 0.265 104 P C -0.814 176.550 177.300 0.106 0.000 1.187 104 P CA 0.024 63.144 63.100 0.032 0.000 0.766 104 P CB 0.186 31.898 31.700 0.020 0.000 0.820 105 Q N 2.084 121.969 119.800 0.141 0.000 3.150 105 Q HA 0.351 4.690 4.340 -0.000 0.000 0.297 105 Q C -0.739 175.381 176.000 0.200 0.000 1.382 105 Q CA 0.279 56.238 55.803 0.260 0.000 1.059 105 Q CB -0.846 27.977 28.738 0.142 0.000 1.559 105 Q HN 0.372 nan 8.270 nan 0.000 0.548 106 I N 0.561 121.305 120.570 0.289 0.000 2.582 106 I HA 0.723 4.893 4.170 -0.000 0.000 0.292 106 I C -0.523 175.735 176.117 0.235 0.000 1.066 106 I CA -1.151 60.243 61.300 0.155 0.000 1.053 106 I CB 2.041 40.098 38.000 0.094 0.000 1.241 106 I HN 0.259 nan 8.210 nan 0.000 0.421 107 A N 5.328 128.203 122.820 0.091 0.000 2.350 107 A HA 0.895 5.215 4.320 -0.000 0.000 0.318 107 A C -0.995 176.560 177.584 -0.049 0.000 1.132 107 A CA -0.597 51.485 52.037 0.076 0.000 0.811 107 A CB 1.760 20.732 19.000 -0.048 0.000 1.313 107 A HN 0.402 nan 8.150 nan 0.000 0.454 108 V N 1.116 120.967 119.914 -0.105 0.000 2.417 108 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 108 V C -0.465 175.454 176.094 -0.291 0.000 1.024 108 V CA -0.450 61.737 62.300 -0.187 0.000 0.861 108 V CB 1.282 33.034 31.823 -0.119 0.000 0.985 108 V HN 0.615 nan 8.190 nan 0.000 0.436 109 V N 4.045 123.679 119.914 -0.466 0.000 2.435 109 V HA 0.567 4.686 4.120 -0.000 0.000 0.290 109 V C 0.322 176.292 176.094 -0.207 0.000 1.030 109 V CA -0.238 61.806 62.300 -0.427 0.000 0.881 109 V CB 1.996 33.425 31.823 -0.656 0.000 0.983 109 V HN 0.940 nan 8.190 nan 0.000 0.445 110 T N 1.911 116.385 114.554 -0.133 0.000 2.950 110 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 110 T C 1.034 175.409 174.700 -0.541 0.000 1.035 110 T CA -0.080 61.912 62.100 -0.180 0.000 1.028 110 T CB 1.261 69.981 68.868 -0.245 0.000 1.109 110 T HN 0.993 nan 8.240 nan 0.000 0.514 111 H N 0.431 118.895 119.070 -1.009 0.000 2.491 111 H HA -0.042 4.514 4.556 -0.000 0.000 0.290 111 H C 1.423 176.257 175.328 -0.823 0.000 1.050 111 H CA 1.751 56.718 56.048 -1.801 0.000 1.309 111 H CB -0.122 28.696 29.762 -1.574 0.000 1.392 111 H HN 0.537 nan 8.280 nan 0.000 0.554 112 D N -0.131 119.658 120.400 -1.017 0.000 2.363 112 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 112 D C 1.698 177.811 176.300 -0.311 0.000 1.020 112 D CA 0.710 54.373 54.000 -0.563 0.000 0.892 112 D CB -0.469 40.019 40.800 -0.521 0.000 0.900 112 D HN 0.678 nan 8.370 nan 0.000 0.531 113 G N 0.134 108.765 108.800 -0.282 0.000 2.175 113 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 113 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 113 G C 0.307 175.110 174.900 -0.163 0.000 0.982 113 G CA 0.289 45.316 45.100 -0.121 0.000 0.641 113 G HN 0.770 nan 8.290 nan 0.000 0.527 114 S N -0.684 114.877 115.700 -0.232 0.000 2.580 114 S HA 0.703 5.173 4.470 -0.000 0.000 0.274 114 S C 0.022 174.399 174.600 -0.371 0.000 1.329 114 S CA -0.168 57.866 58.200 -0.277 0.000 1.036 114 S CB 2.661 65.718 63.200 -0.238 0.000 0.919 114 S HN 1.094 nan 8.310 nan 0.000 0.515 115 V N 3.678 123.227 119.914 -0.608 0.000 2.588 115 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 115 V C -0.394 175.262 176.094 -0.730 0.000 1.042 115 V CA -0.644 61.189 62.300 -0.779 0.000 0.877 115 V CB 1.809 32.858 31.823 -1.290 0.000 0.996 115 V HN 0.920 nan 8.190 nan 0.000 0.425 116 M N 5.344 124.693 119.600 -0.419 0.000 2.085 116 M HA 0.497 4.977 4.480 -0.000 0.000 0.309 116 M C -1.749 174.529 176.300 -0.037 0.000 0.947 116 M CA -0.324 54.846 55.300 -0.217 0.000 0.918 116 M CB 1.375 33.889 32.600 -0.145 0.000 1.504 116 M HN 0.663 nan 8.290 nan 0.000 0.420 117 F N 6.229 126.095 119.950 -0.140 0.000 2.477 117 F HA 0.581 5.107 4.527 -0.000 0.000 0.335 117 F C -0.915 174.893 175.800 0.014 0.000 1.130 117 F CA -1.121 56.868 58.000 -0.020 0.000 0.948 117 F CB 0.919 39.990 39.000 0.117 0.000 1.154 117 F HN 0.458 nan 8.300 nan 0.000 0.439 118 I N 8.446 128.793 120.570 -0.371 0.000 2.833 118 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 118 I C -2.466 173.386 176.117 -0.441 0.000 1.287 118 I CA -1.643 59.465 61.300 -0.320 0.000 1.046 118 I CB 0.709 38.620 38.000 -0.149 0.000 1.612 118 I HN 0.317 nan 8.210 nan 0.000 0.585 119 P HA 0.234 nan 4.420 nan 0.000 0.276 119 P C -0.266 176.914 177.300 -0.200 0.000 1.235 119 P CA -0.079 62.752 63.100 -0.448 0.000 0.772 119 P CB 1.551 32.955 31.700 -0.493 0.000 0.871 120 A N 4.249 126.973 122.820 -0.160 0.000 2.331 120 A HA 0.443 4.763 4.320 -0.000 0.000 0.283 120 A C -0.015 177.443 177.584 -0.210 0.000 1.142 120 A CA -0.261 51.703 52.037 -0.121 0.000 0.812 120 A CB 0.353 19.301 19.000 -0.086 0.000 1.074 120 A HN 0.590 nan 8.150 nan 0.000 0.497 121 Q N 0.932 120.491 119.800 -0.402 0.000 2.379 121 Q HA 0.455 4.795 4.340 -0.000 0.000 0.278 121 Q C -0.928 174.828 176.000 -0.406 0.000 1.068 121 Q CA -0.827 54.733 55.803 -0.405 0.000 0.816 121 Q CB 2.797 31.274 28.738 -0.434 0.000 1.387 121 Q HN 0.745 nan 8.270 nan 0.000 0.413 122 R N 1.923 122.324 120.500 -0.166 0.000 2.295 122 R HA 0.493 4.832 4.340 -0.000 0.000 0.324 122 R C -1.613 174.715 176.300 0.047 0.000 0.968 122 R CA -0.625 55.444 56.100 -0.052 0.000 0.837 122 R CB 0.821 31.111 30.300 -0.017 0.000 1.133 122 R HN 0.538 nan 8.270 nan 0.000 0.450 123 L N 2.692 124.015 121.223 0.166 0.000 2.341 123 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 123 L C -0.986 176.035 176.870 0.251 0.000 1.005 123 L CA -0.019 54.964 54.840 0.238 0.000 0.818 123 L CB 2.264 44.553 42.059 0.383 0.000 1.259 123 L HN 0.482 nan 8.230 nan 0.000 0.418 124 S N 5.224 121.044 115.700 0.201 0.000 2.462 124 S HA 0.779 5.249 4.470 -0.000 0.000 0.294 124 S C -0.778 173.986 174.600 0.273 0.000 1.144 124 S CA -0.336 57.982 58.200 0.196 0.000 1.088 124 S CB 0.501 63.753 63.200 0.086 0.000 1.009 124 S HN 0.514 nan 8.310 nan 0.000 0.484 125 F N -0.158 119.788 119.950 -0.005 0.000 2.685 125 F HA 0.659 5.186 4.527 -0.001 0.000 0.315 125 F C -1.051 174.740 175.800 -0.015 0.000 1.126 125 F CA -1.652 56.336 58.000 -0.021 0.000 0.950 125 F CB 1.038 40.011 39.000 -0.045 0.000 1.360 125 F HN 0.266 nan 8.300 nan 0.000 0.469 126 M N 3.117 122.662 119.600 -0.090 0.000 2.292 126 M HA 0.363 4.843 4.480 -0.000 0.000 0.342 126 M C -0.884 175.217 176.300 -0.332 0.000 1.538 126 M CA -0.044 55.155 55.300 -0.169 0.000 1.163 126 M CB 0.476 33.069 32.600 -0.011 0.000 1.823 126 M HN 0.678 nan 8.290 nan 0.000 0.462 127 c N 3.876 122.236 118.600 -0.400 0.000 2.752 127 c HA 0.377 4.947 4.570 -0.000 0.000 0.360 127 c C -1.245 172.747 174.090 -0.163 0.000 1.081 127 c CA -0.912 55.217 56.329 -0.333 0.000 1.272 127 c CB 1.438 43.560 42.510 -0.647 0.000 1.754 127 c HN 0.859 nan 8.230 nan 0.000 0.483 128 D N 6.609 126.965 120.400 -0.074 0.000 2.347 128 D HA 0.390 5.030 4.640 -0.000 0.000 0.235 128 D C -1.424 174.854 176.300 -0.037 0.000 1.149 128 D CA -1.845 52.125 54.000 -0.049 0.000 0.850 128 D CB 1.562 42.341 40.800 -0.035 0.000 1.061 128 D HN 0.528 nan 8.370 nan 0.000 0.487 129 P HA 0.060 nan 4.420 nan 0.000 0.255 129 P C -0.161 177.094 177.300 -0.076 0.000 1.357 129 P CA -0.235 62.843 63.100 -0.037 0.000 0.839 129 P CB -0.170 31.545 31.700 0.025 0.000 1.356 130 T N 0.674 115.190 114.554 -0.063 0.000 2.902 130 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 130 T C 1.473 176.121 174.700 -0.088 0.000 1.012 130 T CA 1.394 63.460 62.100 -0.056 0.000 1.151 130 T CB 0.035 68.878 68.868 -0.041 0.000 0.946 130 T HN 0.361 nan 8.240 nan 0.000 0.542 131 G N 1.885 110.643 108.800 -0.071 0.000 2.175 131 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 131 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 131 G C 1.006 175.840 174.900 -0.110 0.000 0.982 131 G CA 0.175 45.225 45.100 -0.082 0.000 0.641 131 G HN 0.696 nan 8.290 nan 0.000 0.527 132 V N 1.612 121.456 119.914 -0.117 0.000 2.809 132 V HA 0.044 4.164 4.120 -0.000 0.000 0.256 132 V C 1.908 178.003 176.094 0.001 0.000 1.080 132 V CA 2.524 64.759 62.300 -0.108 0.000 1.102 132 V CB -0.105 31.699 31.823 -0.031 0.000 0.705 132 V HN 0.625 nan 8.190 nan 0.000 0.475 133 D N 0.043 120.445 120.400 0.004 0.000 2.460 133 D HA 0.114 4.753 4.640 -0.000 0.000 0.229 133 D C 0.502 176.797 176.300 -0.008 0.000 1.170 133 D CA 0.550 54.556 54.000 0.010 0.000 0.827 133 D CB -0.066 40.743 40.800 0.016 0.000 0.973 133 D HN 0.558 nan 8.370 nan 0.000 0.496 134 S N -1.687 113.999 115.700 -0.022 0.000 2.671 134 S HA 0.331 4.800 4.470 -0.000 0.000 0.299 134 S C 0.781 175.365 174.600 -0.025 0.000 1.116 134 S CA -0.808 57.377 58.200 -0.025 0.000 0.912 134 S CB 2.513 65.692 63.200 -0.034 0.000 1.130 134 S HN -0.032 nan 8.310 nan 0.000 0.501 135 E N -0.065 120.123 120.200 -0.021 0.000 2.204 135 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 135 E C 1.149 177.733 176.600 -0.025 0.000 0.989 135 E CA 0.819 57.208 56.400 -0.018 0.000 0.824 135 E CB 0.063 29.755 29.700 -0.013 0.000 0.756 135 E HN 0.640 nan 8.360 nan 0.000 0.477 136 E N -0.171 120.009 120.200 -0.035 0.000 2.230 136 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 136 E C 0.985 177.543 176.600 -0.069 0.000 0.987 136 E CA 0.765 57.139 56.400 -0.042 0.000 0.841 136 E CB 0.373 30.050 29.700 -0.039 0.000 0.783 136 E HN 0.340 nan 8.360 nan 0.000 0.481 137 G N 0.619 109.363 108.800 -0.093 0.000 2.760 137 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.246 137 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.246 137 G C -0.270 174.482 174.900 -0.247 0.000 1.359 137 G CA -0.317 44.679 45.100 -0.173 0.000 0.861 137 G HN 0.462 nan 8.290 nan 0.000 0.541 138 A N -1.038 121.493 122.820 -0.482 0.000 2.281 138 A HA 0.956 5.275 4.320 -0.000 0.000 0.329 138 A C 0.311 177.659 177.584 -0.394 0.000 1.122 138 A CA 0.596 52.342 52.037 -0.484 0.000 0.850 138 A CB 1.566 20.163 19.000 -0.672 0.000 1.207 138 A HN 1.651 nan 8.150 nan 0.000 0.495 139 T N 0.301 114.767 114.554 -0.146 0.000 2.881 139 T HA 0.552 4.901 4.350 -0.000 0.000 0.290 139 T C -0.886 173.888 174.700 0.124 0.000 1.000 139 T CA -0.190 61.927 62.100 0.029 0.000 0.978 139 T CB 0.792 69.671 68.868 0.018 0.000 0.997 139 T HN 0.765 nan 8.240 nan 0.000 0.443 140 c N 2.007 120.759 118.600 0.254 0.000 3.044 140 c HA 1.032 5.601 4.570 -0.000 0.000 0.315 140 c C -0.402 173.836 174.090 0.246 0.000 1.320 140 c CA -0.571 55.916 56.329 0.265 0.000 1.582 140 c CB 1.514 44.232 42.510 0.347 0.000 2.039 140 c HN 1.089 nan 8.230 nan 0.000 0.466 141 A N 0.415 123.395 122.820 0.267 0.000 2.547 141 A HA 0.845 5.165 4.320 -0.000 0.000 0.297 141 A C -1.575 176.079 177.584 0.116 0.000 1.056 141 A CA -0.418 51.698 52.037 0.133 0.000 0.688 141 A CB 1.564 20.612 19.000 0.080 0.000 1.282 141 A HN 1.642 nan 8.150 nan 0.000 0.400 142 V N 1.948 121.811 119.914 -0.084 0.000 2.851 142 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 142 V C -1.310 174.621 176.094 -0.271 0.000 1.129 142 V CA -0.749 61.417 62.300 -0.223 0.000 0.932 142 V CB 2.048 33.522 31.823 -0.582 0.000 1.024 142 V HN 0.915 nan 8.190 nan 0.000 0.426 143 K N 5.846 126.090 120.400 -0.260 0.000 2.130 143 K HA 0.644 4.964 4.320 -0.000 0.000 0.268 143 K C -1.463 174.877 176.600 -0.434 0.000 0.983 143 K CA -0.140 56.007 56.287 -0.234 0.000 0.893 143 K CB 1.646 33.999 32.500 -0.244 0.000 1.066 143 K HN 0.553 nan 8.250 nan 0.000 0.450 144 F N 0.378 120.249 119.950 -0.132 0.000 2.495 144 F HA 0.638 5.165 4.527 -0.001 0.000 0.327 144 F C 0.741 176.508 175.800 -0.054 0.000 1.103 144 F CA -0.463 57.539 58.000 0.002 0.000 0.949 144 F CB 2.494 41.610 39.000 0.192 0.000 1.142 144 F HN 0.672 nan 8.300 nan 0.000 0.457 145 G N 0.308 109.242 108.800 0.223 0.000 2.495 145 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 145 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 145 G C -1.710 173.474 174.900 0.473 0.000 1.397 145 G CA -0.900 44.347 45.100 0.245 0.000 0.790 145 G HN 0.589 nan 8.290 nan 0.000 0.486 146 S N -0.534 115.428 115.700 0.438 0.000 2.549 146 S HA 0.163 4.633 4.470 -0.000 0.000 0.283 146 S C 0.904 175.834 174.600 0.551 0.000 1.320 146 S CA -0.146 58.338 58.200 0.473 0.000 1.058 146 S CB 0.310 63.783 63.200 0.455 0.000 0.882 146 S HN 0.574 nan 8.310 nan 0.000 0.498 147 W N 4.503 125.941 121.300 0.231 0.000 2.523 147 W HA 0.023 4.683 4.660 -0.000 0.000 0.278 147 W C 1.241 177.781 176.519 0.036 0.000 1.236 147 W CA 1.271 58.642 57.345 0.043 0.000 1.306 147 W CB 0.130 29.562 29.460 -0.048 0.000 1.101 147 W HN 0.706 nan 8.180 nan 0.000 0.577 148 V N -2.943 117.045 119.914 0.123 0.000 3.477 148 V HA 0.277 4.397 4.120 -0.000 0.000 0.297 148 V C -0.762 175.236 176.094 -0.161 0.000 1.433 148 V CA -0.153 62.082 62.300 -0.108 0.000 1.052 148 V CB -0.892 30.804 31.823 -0.211 0.000 0.895 148 V HN -0.037 nan 8.190 nan 0.000 0.438 149 Y N 2.094 122.524 120.300 0.216 0.000 2.352 149 Y HA 0.729 5.279 4.550 -0.001 0.000 0.339 149 Y C 0.987 176.729 175.900 -0.262 0.000 0.992 149 Y CA -0.223 57.903 58.100 0.043 0.000 1.100 149 Y CB 1.873 40.383 38.460 0.083 0.000 1.192 149 Y HN 0.276 nan 8.280 nan 0.000 0.458 150 S N 0.595 116.029 115.700 -0.443 0.000 2.641 150 S HA 0.300 4.769 4.470 -0.000 0.000 0.261 150 S C 1.418 175.817 174.600 -0.335 0.000 1.257 150 S CA -0.235 57.352 58.200 -1.021 0.000 0.983 150 S CB 0.855 63.554 63.200 -0.834 0.000 0.990 150 S HN 0.942 nan 8.310 nan 0.000 0.572 151 G N -0.814 107.855 108.800 -0.220 0.000 2.807 151 G HA2 0.099 4.059 3.960 -0.000 0.000 0.207 151 G HA3 0.099 4.059 3.960 -0.000 0.000 0.207 151 G C 0.192 175.303 174.900 0.352 0.000 1.151 151 G CA 0.084 45.245 45.100 0.101 0.000 0.800 151 G HN 0.574 nan 8.290 nan 0.000 0.523 152 F N -0.431 119.454 119.950 -0.108 0.000 2.704 152 F HA 0.349 4.876 4.527 -0.001 0.000 0.304 152 F C 2.031 177.801 175.800 -0.049 0.000 1.094 152 F CA -0.588 57.374 58.000 -0.063 0.000 1.275 152 F CB 0.538 39.504 39.000 -0.056 0.000 1.073 152 F HN 0.205 nan 8.300 nan 0.000 0.586 153 E N -0.413 119.868 120.200 0.135 0.000 2.306 153 E HA 0.294 4.643 4.350 -0.000 0.000 0.201 153 E C 0.210 176.797 176.600 -0.022 0.000 0.874 153 E CA 0.381 56.815 56.400 0.056 0.000 0.972 153 E CB 1.152 30.940 29.700 0.147 0.000 0.957 153 E HN 0.035 nan 8.360 nan 0.000 0.492 154 I N 1.934 122.519 120.570 0.025 0.000 2.410 154 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 154 I C -1.170 174.982 176.117 0.058 0.000 1.009 154 I CA -0.741 60.576 61.300 0.027 0.000 1.111 154 I CB 1.619 39.663 38.000 0.074 0.000 1.262 154 I HN -0.049 nan 8.210 nan 0.000 0.443 155 D N 7.572 127.999 120.400 0.046 0.000 2.317 155 D HA 0.372 5.011 4.640 -0.000 0.000 0.234 155 D C -0.784 175.555 176.300 0.065 0.000 1.112 155 D CA -0.051 53.978 54.000 0.049 0.000 0.840 155 D CB 0.995 41.810 40.800 0.026 0.000 1.078 155 D HN 0.320 nan 8.370 nan 0.000 0.486 156 L N 4.130 125.399 121.223 0.076 0.000 2.289 156 L HA 0.454 4.793 4.340 -0.000 0.000 0.285 156 L C 0.438 177.349 176.870 0.068 0.000 1.049 156 L CA -0.466 54.425 54.840 0.084 0.000 0.804 156 L CB 1.029 43.150 42.059 0.103 0.000 1.195 156 L HN 0.301 nan 8.230 nan 0.000 0.428 157 K N 1.065 121.501 120.400 0.061 0.000 2.433 157 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 157 K C -0.801 175.822 176.600 0.039 0.000 1.015 157 K CA -0.751 55.564 56.287 0.047 0.000 0.860 157 K CB 2.544 35.066 32.500 0.037 0.000 1.359 157 K HN 0.583 nan 8.250 nan 0.000 0.452 158 T N -2.293 112.279 114.554 0.031 0.000 2.861 158 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 158 T C 0.082 174.791 174.700 0.014 0.000 1.003 158 T CA -0.782 61.330 62.100 0.021 0.000 0.977 158 T CB 1.402 70.289 68.868 0.032 0.000 0.996 158 T HN 0.348 nan 8.240 nan 0.000 0.448 159 D N 1.159 121.562 120.400 0.005 0.000 2.224 159 D HA 0.052 4.691 4.640 -0.000 0.000 0.205 159 D C 0.823 177.126 176.300 0.005 0.000 0.965 159 D CA 1.280 55.282 54.000 0.003 0.000 0.852 159 D CB 0.450 41.248 40.800 -0.004 0.000 0.947 159 D HN 0.705 nan 8.370 nan 0.000 0.494 160 T N -1.188 113.371 114.554 0.007 0.000 2.868 160 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 160 T C -0.753 173.956 174.700 0.016 0.000 1.224 160 T CA -0.688 61.418 62.100 0.010 0.000 1.012 160 T CB 1.838 70.710 68.868 0.007 0.000 1.221 160 T HN -0.398 nan 8.240 nan 0.000 0.499 161 D N 1.065 121.475 120.400 0.016 0.000 2.350 161 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 161 D C 0.116 176.425 176.300 0.016 0.000 1.031 161 D CA 0.498 54.509 54.000 0.019 0.000 0.861 161 D CB 0.426 41.236 40.800 0.015 0.000 0.926 161 D HN 0.313 nan 8.370 nan 0.000 0.520 162 Q N 0.582 120.390 119.800 0.013 0.000 2.290 162 Q HA 0.278 4.618 4.340 -0.000 0.000 0.259 162 Q C -0.297 175.710 176.000 0.011 0.000 0.941 162 Q CA -0.595 55.213 55.803 0.008 0.000 0.912 162 Q CB 2.345 31.086 28.738 0.005 0.000 1.244 162 Q HN -0.086 nan 8.270 nan 0.000 0.441 163 V N 2.578 122.496 119.914 0.006 0.000 2.637 163 V HA -0.053 4.067 4.120 -0.000 0.000 0.296 163 V C 0.484 176.579 176.094 0.002 0.000 1.046 163 V CA -0.207 62.099 62.300 0.010 0.000 1.066 163 V CB 0.814 32.626 31.823 -0.018 0.000 0.968 163 V HN 0.624 nan 8.190 nan 0.000 0.483 164 D N 4.324 124.724 120.400 0.000 0.000 2.358 164 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 164 D C 0.393 176.698 176.300 0.007 0.000 1.223 164 D CA 0.266 54.264 54.000 -0.002 0.000 0.886 164 D CB 0.737 41.528 40.800 -0.016 0.000 1.120 164 D HN 0.466 nan 8.370 nan 0.000 0.482 165 L N 2.853 124.092 121.223 0.026 0.000 2.910 165 L HA 0.067 4.407 4.340 -0.000 0.000 0.252 165 L C 1.708 178.636 176.870 0.097 0.000 1.195 165 L CA -0.107 54.769 54.840 0.060 0.000 1.003 165 L CB 0.141 42.203 42.059 0.005 0.000 1.328 165 L HN 0.319 nan 8.230 nan 0.000 0.540 166 S N -2.677 113.068 115.700 0.074 0.000 2.603 166 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 166 S C 1.236 175.897 174.600 0.103 0.000 0.967 166 S CA 0.058 58.306 58.200 0.080 0.000 0.920 166 S CB 0.133 63.369 63.200 0.059 0.000 0.773 166 S HN 0.240 nan 8.310 nan 0.000 0.529 167 S N 0.189 115.961 115.700 0.120 0.000 2.749 167 S HA 0.305 4.774 4.470 -0.000 0.000 0.246 167 S C -0.408 174.284 174.600 0.154 0.000 1.023 167 S CA -0.707 57.573 58.200 0.133 0.000 1.012 167 S CB -0.159 63.127 63.200 0.143 0.000 0.942 167 S HN 0.641 nan 8.310 nan 0.000 0.531 168 Y N 2.856 123.202 120.300 0.076 0.000 2.544 168 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 168 Y C 0.113 176.107 175.900 0.156 0.000 1.136 168 Y CA -0.774 57.386 58.100 0.101 0.000 1.417 168 Y CB 0.113 38.615 38.460 0.069 0.000 1.229 168 Y HN 0.303 nan 8.280 nan 0.000 0.532 169 Y N 6.378 126.357 120.300 -0.535 0.000 2.804 169 Y HA 0.091 4.640 4.550 -0.000 0.000 0.338 169 Y C 0.954 176.799 175.900 -0.093 0.000 1.252 169 Y CA -0.196 57.729 58.100 -0.292 0.000 1.576 169 Y CB 0.311 38.569 38.460 -0.338 0.000 1.223 169 Y HN 0.796 nan 8.280 nan 0.000 0.536 170 A N 3.573 126.278 122.820 -0.192 0.000 2.066 170 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 170 A C 1.670 179.026 177.584 -0.380 0.000 1.157 170 A CA 1.428 53.366 52.037 -0.166 0.000 0.670 170 A CB -0.241 18.720 19.000 -0.064 0.000 0.804 170 A HN 0.614 nan 8.150 nan 0.000 0.453 171 S N -0.125 114.999 115.700 -0.959 0.000 2.562 171 S HA 0.236 4.706 4.470 -0.000 0.000 0.246 171 S C 0.487 174.656 174.600 -0.719 0.000 1.056 171 S CA 0.010 57.758 58.200 -0.753 0.000 1.042 171 S CB -0.070 62.794 63.200 -0.560 0.000 0.822 171 S HN 0.508 nan 8.310 nan 0.000 0.465 172 S N 1.498 116.876 115.700 -0.537 0.000 2.600 172 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 172 S C 1.340 175.944 174.600 0.008 0.000 1.325 172 S CA -0.371 57.818 58.200 -0.018 0.000 1.002 172 S CB 0.489 63.774 63.200 0.142 0.000 0.921 172 S HN 0.177 nan 8.310 nan 0.000 0.554 173 K N 1.351 121.760 120.400 0.015 0.000 2.217 173 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 173 K C -0.375 175.954 176.600 -0.451 0.000 1.051 173 K CA 1.090 57.209 56.287 -0.280 0.000 0.952 173 K CB -0.247 31.971 32.500 -0.470 0.000 0.736 173 K HN 0.666 nan 8.250 nan 0.000 0.453 174 Y N 1.474 121.897 120.300 0.204 0.000 2.376 174 Y HA 0.191 4.740 4.550 -0.001 0.000 0.340 174 Y C 0.278 176.333 175.900 0.258 0.000 0.965 174 Y CA -1.397 56.853 58.100 0.250 0.000 1.078 174 Y CB 1.296 39.956 38.460 0.334 0.000 1.193 174 Y HN -0.014 nan 8.280 nan 0.000 0.452 175 E N 2.798 123.164 120.200 0.277 0.000 2.242 175 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 175 E C -0.965 175.664 176.600 0.049 0.000 1.002 175 E CA -0.774 55.704 56.400 0.131 0.000 0.841 175 E CB 1.442 31.188 29.700 0.077 0.000 1.109 175 E HN 0.383 nan 8.360 nan 0.000 0.394 176 I N 3.766 124.223 120.570 -0.188 0.000 2.342 176 I HA 0.041 4.210 4.170 -0.000 0.000 0.291 176 I C 1.106 177.185 176.117 -0.064 0.000 1.010 176 I CA -0.357 60.842 61.300 -0.170 0.000 1.308 176 I CB 0.839 38.593 38.000 -0.410 0.000 1.400 176 I HN 0.782 nan 8.210 nan 0.000 0.488 177 L N 4.262 125.488 121.223 0.005 0.000 2.202 177 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 177 L C 0.697 177.562 176.870 -0.009 0.000 1.083 177 L CA 0.616 55.457 54.840 0.001 0.000 0.790 177 L CB -0.134 41.934 42.059 0.013 0.000 0.942 177 L HN 0.824 nan 8.230 nan 0.000 0.452 178 S N -1.268 114.430 115.700 -0.003 0.000 2.578 178 S HA 0.743 5.212 4.470 -0.000 0.000 0.272 178 S C -1.208 173.386 174.600 -0.009 0.000 1.145 178 S CA -0.371 57.823 58.200 -0.010 0.000 0.835 178 S CB 2.112 65.312 63.200 -0.001 0.000 1.104 178 S HN 0.114 nan 8.310 nan 0.000 0.458 179 A N 1.512 124.318 122.820 -0.023 0.000 2.466 179 A HA 0.826 5.146 4.320 -0.000 0.000 0.284 179 A C -0.237 177.329 177.584 -0.031 0.000 1.049 179 A CA -0.134 51.883 52.037 -0.035 0.000 0.760 179 A CB 1.055 20.017 19.000 -0.063 0.000 1.274 179 A HN 1.934 nan 8.150 nan 0.000 0.412 180 T N -0.078 114.458 114.554 -0.030 0.000 2.924 180 T HA 0.762 5.112 4.350 -0.000 0.000 0.291 180 T C -0.707 173.978 174.700 -0.024 0.000 1.045 180 T CA -0.628 61.462 62.100 -0.016 0.000 1.015 180 T CB 1.623 70.489 68.868 -0.003 0.000 1.103 180 T HN 0.930 nan 8.240 nan 0.000 0.496 181 Q N 0.965 120.771 119.800 0.010 0.000 2.303 181 Q HA 0.616 4.956 4.340 -0.000 0.000 0.267 181 Q C -1.473 174.556 176.000 0.048 0.000 1.011 181 Q CA -0.902 54.926 55.803 0.041 0.000 0.740 181 Q CB 1.759 30.569 28.738 0.119 0.000 1.250 181 Q HN 0.636 nan 8.270 nan 0.000 0.458 182 T N 1.846 116.429 114.554 0.048 0.000 2.921 182 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 182 T C -0.797 173.934 174.700 0.051 0.000 1.013 182 T CA -0.815 61.310 62.100 0.042 0.000 0.990 182 T CB 1.555 70.441 68.868 0.029 0.000 1.023 182 T HN 0.668 nan 8.240 nan 0.000 0.447 183 R N 2.985 123.515 120.500 0.050 0.000 2.370 183 R HA 0.334 4.674 4.340 -0.000 0.000 0.309 183 R C -0.460 175.868 176.300 0.047 0.000 1.059 183 R CA 0.098 56.231 56.100 0.054 0.000 0.981 183 R CB 0.369 30.700 30.300 0.051 0.000 0.972 183 R HN 0.608 nan 8.270 nan 0.000 0.437 184 Q N 2.270 122.100 119.800 0.050 0.000 2.399 184 Q HA 0.517 4.857 4.340 -0.000 0.000 0.276 184 Q C -1.265 174.770 176.000 0.058 0.000 1.098 184 Q CA -1.250 54.580 55.803 0.046 0.000 0.827 184 Q CB 2.907 31.668 28.738 0.038 0.000 1.386 184 Q HN 0.371 nan 8.270 nan 0.000 0.443 185 V N 1.226 121.174 119.914 0.057 0.000 2.495 185 V HA 0.463 4.583 4.120 -0.000 0.000 0.298 185 V C -0.703 175.422 176.094 0.052 0.000 1.031 185 V CA -0.344 61.996 62.300 0.066 0.000 0.871 185 V CB 1.756 33.619 31.823 0.067 0.000 0.988 185 V HN 0.695 nan 8.190 nan 0.000 0.432 186 Q N 2.318 122.142 119.800 0.040 0.000 2.462 186 Q HA 0.474 4.813 4.340 -0.000 0.000 0.285 186 Q C -1.660 174.247 176.000 -0.155 0.000 1.035 186 Q CA -0.776 55.001 55.803 -0.044 0.000 0.799 186 Q CB 2.468 31.141 28.738 -0.108 0.000 1.452 186 Q HN 0.799 nan 8.270 nan 0.000 0.404 187 H N 0.760 119.677 119.070 -0.255 0.000 2.533 187 H HA 0.428 4.984 4.556 -0.000 0.000 0.343 187 H C -1.292 173.692 175.328 -0.574 0.000 1.160 187 H CA -0.165 55.751 56.048 -0.221 0.000 1.218 187 H CB 1.125 30.821 29.762 -0.110 0.000 1.566 187 H HN 0.532 nan 8.280 nan 0.000 0.522 188 Y N -0.463 119.890 120.300 0.089 0.000 2.492 188 Y HA 0.009 4.559 4.550 -0.000 0.000 0.346 188 Y C 1.455 177.344 175.900 -0.018 0.000 0.997 188 Y CA -0.685 57.397 58.100 -0.030 0.000 1.025 188 Y CB 1.942 40.274 38.460 -0.214 0.000 1.263 188 Y HN 0.633 nan 8.280 nan 0.000 0.454 189 S N -0.477 115.289 115.700 0.110 0.000 2.400 189 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 189 S C 2.078 176.694 174.600 0.028 0.000 1.025 189 S CA 1.327 59.558 58.200 0.052 0.000 0.993 189 S CB -1.113 62.105 63.200 0.030 0.000 0.808 189 S HN 0.971 nan 8.310 nan 0.000 0.478 190 C N 1.616 120.916 119.300 -0.001 0.000 2.375 190 C HA -0.012 4.448 4.460 -0.000 0.000 0.274 190 C C 1.295 176.270 174.990 -0.024 0.000 1.190 190 C CA -0.414 58.571 59.018 -0.054 0.000 1.775 190 C CB -2.123 25.516 27.740 -0.168 0.000 2.067 190 C HN 0.716 nan 8.230 nan 0.000 0.463 191 C N -0.220 119.092 119.300 0.019 0.000 2.888 191 C HA 0.523 4.983 4.460 -0.000 0.000 0.308 191 C C -1.079 173.971 174.990 0.099 0.000 1.213 191 C CA -0.630 58.419 59.018 0.052 0.000 1.461 191 C CB 1.337 29.130 27.740 0.088 0.000 1.934 191 C HN 0.336 nan 8.230 nan 0.000 0.474 192 P HA -0.080 nan 4.420 nan 0.000 0.221 192 P C 0.133 177.485 177.300 0.086 0.000 1.150 192 P CA 1.384 64.528 63.100 0.072 0.000 0.800 192 P CB 0.208 31.919 31.700 0.019 0.000 0.787 193 E N 1.618 121.805 120.200 -0.021 0.000 2.242 193 E HA 0.381 4.730 4.350 -0.000 0.000 0.275 193 E C -2.504 173.952 176.600 -0.240 0.000 1.002 193 E CA -3.035 53.223 56.400 -0.237 0.000 0.841 193 E CB 0.572 29.963 29.700 -0.516 0.000 1.109 193 E HN 0.096 nan 8.360 nan 0.000 0.394 194 P HA 0.071 nan 4.420 nan 0.000 0.275 194 P C -1.279 175.966 177.300 -0.093 0.000 1.228 194 P CA -0.007 62.833 63.100 -0.432 0.000 0.786 194 P CB 0.347 31.842 31.700 -0.342 0.000 0.927 195 Y N 0.737 121.016 120.300 -0.035 0.000 2.468 195 Y HA 0.399 4.949 4.550 -0.001 0.000 0.342 195 Y C 0.689 176.663 175.900 0.124 0.000 1.021 195 Y CA -0.840 57.332 58.100 0.120 0.000 1.079 195 Y CB 1.499 40.125 38.460 0.276 0.000 1.226 195 Y HN 0.139 nan 8.280 nan 0.000 0.460 196 I N 2.751 123.458 120.570 0.228 0.000 2.412 196 I HA 0.367 4.536 4.170 -0.000 0.000 0.296 196 I C -0.830 175.375 176.117 0.147 0.000 0.987 196 I CA -0.686 60.708 61.300 0.156 0.000 1.180 196 I CB 1.387 39.455 38.000 0.114 0.000 1.340 196 I HN 0.712 nan 8.210 nan 0.000 0.455 197 D N 3.770 124.221 120.400 0.085 0.000 2.570 197 D HA 0.569 5.209 4.640 -0.000 0.000 0.244 197 D C -1.268 175.069 176.300 0.063 0.000 1.178 197 D CA -0.639 53.373 54.000 0.021 0.000 0.881 197 D CB 2.186 42.894 40.800 -0.153 0.000 1.453 197 D HN 0.133 nan 8.370 nan 0.000 0.447 198 V N 1.149 121.129 119.914 0.111 0.000 2.334 198 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 198 V C -0.316 175.871 176.094 0.155 0.000 1.016 198 V CA -0.842 61.545 62.300 0.145 0.000 0.832 198 V CB 0.912 32.858 31.823 0.205 0.000 0.999 198 V HN 0.639 nan 8.190 nan 0.000 0.439 199 N N 4.021 122.768 118.700 0.078 0.000 2.444 199 N HA 0.367 5.107 4.740 -0.000 0.000 0.271 199 N C -0.941 174.571 175.510 0.004 0.000 1.069 199 N CA -0.704 52.369 53.050 0.037 0.000 0.965 199 N CB 1.205 39.703 38.487 0.020 0.000 1.092 199 N HN 0.511 nan 8.380 nan 0.000 0.476 200 L N 5.980 127.174 121.223 -0.048 0.000 2.283 200 L HA 0.377 4.716 4.340 -0.000 0.000 0.281 200 L C -1.300 175.502 176.870 -0.114 0.000 1.033 200 L CA -0.559 54.181 54.840 -0.167 0.000 0.848 200 L CB 0.918 42.735 42.059 -0.402 0.000 1.226 200 L HN 0.185 nan 8.230 nan 0.000 0.429 201 V N 5.933 125.812 119.914 -0.059 0.000 2.370 201 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 201 V C -0.053 176.044 176.094 0.006 0.000 1.029 201 V CA -0.599 61.699 62.300 -0.003 0.000 0.870 201 V CB 1.485 33.317 31.823 0.015 0.000 0.984 201 V HN 0.492 nan 8.190 nan 0.000 0.451 202 V N 4.854 124.807 119.914 0.064 0.000 2.555 202 V HA 0.553 4.672 4.120 -0.000 0.000 0.302 202 V C -0.174 176.075 176.094 0.259 0.000 1.038 202 V CA -0.866 61.495 62.300 0.103 0.000 0.887 202 V CB 1.972 33.820 31.823 0.042 0.000 0.991 202 V HN 0.873 nan 8.190 nan 0.000 0.434 203 K N 5.099 125.636 120.400 0.229 0.000 2.463 203 K HA 0.742 5.062 4.320 -0.000 0.000 0.255 203 K C -1.567 175.187 176.600 0.257 0.000 0.942 203 K CA -0.460 55.939 56.287 0.188 0.000 0.814 203 K CB 1.524 34.063 32.500 0.064 0.000 1.122 203 K HN 0.651 nan 8.250 nan 0.000 0.425 204 F N 0.988 120.937 119.950 -0.001 0.000 2.678 204 F HA 0.618 5.145 4.527 -0.000 0.000 0.308 204 F C -1.443 174.398 175.800 0.069 0.000 1.118 204 F CA -1.136 56.878 58.000 0.022 0.000 0.959 204 F CB 1.083 40.099 39.000 0.026 0.000 1.305 204 F HN 0.537 nan 8.300 nan 0.000 0.443 205 R N 0.103 120.714 120.500 0.185 0.000 2.781 205 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 205 R C -1.694 174.770 176.300 0.274 0.000 1.025 205 R CA -1.192 54.988 56.100 0.133 0.000 0.914 205 R CB 1.607 31.919 30.300 0.021 0.000 1.236 205 R HN 0.708 nan 8.270 nan 0.000 0.465 206 E N 1.740 122.053 120.200 0.189 0.000 2.414 206 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 206 E C -0.381 176.220 176.600 0.002 0.000 1.000 206 E CA -0.196 56.220 56.400 0.026 0.000 0.914 206 E CB 0.661 30.346 29.700 -0.024 0.000 0.948 206 E HN 0.420 nan 8.360 nan 0.000 0.444 207 R N 2.944 123.419 120.500 -0.042 0.000 2.491 207 R HA 0.342 4.682 4.340 -0.000 0.000 0.283 207 R C -0.339 175.942 176.300 -0.031 0.000 1.072 207 R CA -0.130 55.959 56.100 -0.018 0.000 1.048 207 R CB 0.764 31.052 30.300 -0.020 0.000 0.983 207 R HN 0.406 nan 8.270 nan 0.000 0.450 208 R N 1.670 122.161 120.500 -0.016 0.000 2.651 208 R HA 0.486 4.826 4.340 -0.000 0.000 0.278 208 R C -0.887 175.405 176.300 -0.013 0.000 1.010 208 R CA -0.742 55.348 56.100 -0.017 0.000 0.896 208 R CB 2.383 32.676 30.300 -0.012 0.000 1.211 208 R HN 0.835 nan 8.270 nan 0.000 0.456 209 A N 0.000 122.811 122.820 -0.014 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 209 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486