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 3c84_1_C DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS XXYPGPTKDD 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 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 0.000 176.335 176.300 0.059 0.000 2.045 -2 D CA 0.000 54.061 54.000 0.102 0.000 0.868 -2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 -1 K N 1.085 121.493 120.400 0.014 0.000 2.089 -1 K HA -0.055 4.265 4.320 0.000 0.000 0.210 -1 K C 2.177 178.759 176.600 -0.029 0.000 1.048 -1 K CA 1.011 57.297 56.287 -0.000 0.000 0.926 -1 K CB -0.141 32.355 32.500 -0.008 0.000 0.714 -1 K HN 0.122 nan 8.250 nan 0.000 0.448 0 L N -0.094 121.074 121.223 -0.091 0.000 2.079 0 L HA -0.240 4.100 4.340 0.000 0.000 0.210 0 L C 2.082 178.851 176.870 -0.169 0.000 1.081 0 L CA 1.497 56.240 54.840 -0.162 0.000 0.752 0 L CB -0.314 41.589 42.059 -0.260 0.000 0.896 0 L HN 0.340 nan 8.230 nan 0.000 0.433 1 H N -2.034 117.031 119.070 -0.009 0.000 2.403 1 H HA -0.105 4.451 4.556 0.000 0.000 0.298 1 H C 2.517 177.840 175.328 -0.008 0.000 1.059 1 H CA 1.156 57.198 56.048 -0.010 0.000 1.363 1 H CB 0.158 29.915 29.762 -0.009 0.000 1.410 1 H HN 0.363 nan 8.280 nan 0.000 0.528 2 S N 0.766 116.528 115.700 0.103 0.000 2.356 2 S HA -0.252 4.218 4.470 0.000 0.000 0.223 2 S C 1.979 176.593 174.600 0.024 0.000 1.032 2 S CA 1.323 59.559 58.200 0.060 0.000 1.005 2 S CB -0.209 63.020 63.200 0.048 0.000 0.867 2 S HN 0.455 nan 8.310 nan 0.000 0.449 3 Q N 1.080 120.882 119.800 0.004 0.000 2.096 3 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 3 Q C 2.641 178.625 176.000 -0.027 0.000 0.982 3 Q CA 1.689 57.480 55.803 -0.020 0.000 0.850 3 Q CB -0.596 28.125 28.738 -0.029 0.000 0.901 3 Q HN 0.810 nan 8.270 nan 0.000 0.422 4 A N 1.136 123.953 122.820 -0.005 0.000 1.930 4 A HA -0.191 4.130 4.320 0.000 0.000 0.217 4 A C 1.757 179.346 177.584 0.008 0.000 1.175 4 A CA 1.386 53.425 52.037 0.004 0.000 0.627 4 A CB -0.422 18.604 19.000 0.043 0.000 0.815 4 A HN 0.293 nan 8.150 nan 0.000 0.443 5 N N -0.199 118.520 118.700 0.031 0.000 2.120 5 N HA -0.135 4.605 4.740 0.000 0.000 0.188 5 N C 1.596 177.094 175.510 -0.020 0.000 1.024 5 N CA 1.454 54.534 53.050 0.049 0.000 0.852 5 N CB -0.488 38.043 38.487 0.073 0.000 1.003 5 N HN 0.416 nan 8.380 nan 0.000 0.424 6 L N 1.142 122.309 121.223 -0.093 0.000 2.027 6 L HA 0.038 4.378 4.340 0.000 0.000 0.206 6 L C 2.159 178.849 176.870 -0.300 0.000 1.074 6 L CA 1.380 56.077 54.840 -0.239 0.000 0.745 6 L CB -0.566 41.383 42.059 -0.184 0.000 0.898 6 L HN 0.095 nan 8.230 nan 0.000 0.433 7 M N -1.122 118.371 119.600 -0.179 0.000 2.202 7 M HA -0.237 4.243 4.480 0.000 0.000 0.262 7 M C 2.433 178.634 176.300 -0.166 0.000 1.063 7 M CA 1.750 56.954 55.300 -0.160 0.000 1.097 7 M CB -0.415 32.133 32.600 -0.087 0.000 1.382 7 M HN 0.255 nan 8.290 nan 0.000 0.413 8 R N 0.656 121.085 120.500 -0.119 0.000 2.062 8 R HA -0.139 4.201 4.340 0.000 0.000 0.229 8 R C 2.161 178.382 176.300 -0.132 0.000 1.128 8 R CA 1.119 57.185 56.100 -0.057 0.000 0.960 8 R CB -0.322 30.005 30.300 0.046 0.000 0.855 8 R HN 0.231 nan 8.270 nan 0.000 0.432 9 L N 1.696 122.728 121.223 -0.318 0.000 2.013 9 L HA -0.214 4.126 4.340 0.000 0.000 0.212 9 L C 1.778 178.146 176.870 -0.836 0.000 1.073 9 L CA 1.969 56.279 54.840 -0.883 0.000 0.753 9 L CB -0.394 40.887 42.059 -1.297 0.000 0.890 9 L HN 0.121 nan 8.230 nan 0.000 0.432 10 K N -1.185 118.729 120.400 -0.809 0.000 2.025 10 K HA -0.144 4.176 4.320 0.000 0.000 0.207 10 K C 2.319 178.603 176.600 -0.526 0.000 1.049 10 K CA 1.419 57.178 56.287 -0.881 0.000 0.933 10 K CB -0.437 31.680 32.500 -0.638 0.000 0.714 10 K HN 0.408 nan 8.250 nan 0.000 0.438 11 S N 1.450 116.984 115.700 -0.278 0.000 2.359 11 S HA -0.219 4.252 4.470 0.000 0.000 0.223 11 S C 1.511 176.041 174.600 -0.117 0.000 1.039 11 S CA 1.961 60.087 58.200 -0.124 0.000 1.042 11 S CB -0.359 62.796 63.200 -0.076 0.000 0.915 11 S HN 0.189 nan 8.310 nan 0.000 0.439 12 D N 0.914 121.223 120.400 -0.152 0.000 2.123 12 D HA -0.053 4.588 4.640 0.000 0.000 0.196 12 D C 1.967 178.197 176.300 -0.118 0.000 0.992 12 D CA 1.072 55.019 54.000 -0.089 0.000 0.833 12 D CB -0.393 40.392 40.800 -0.024 0.000 0.954 12 D HN 0.394 nan 8.370 nan 0.000 0.455 13 L N -0.800 120.248 121.223 -0.292 0.000 2.023 13 L HA -0.037 4.303 4.340 0.000 0.000 0.205 13 L C 2.064 178.921 176.870 -0.022 0.000 1.073 13 L CA 0.883 55.572 54.840 -0.251 0.000 0.745 13 L CB -0.363 41.371 42.059 -0.540 0.000 0.900 13 L HN 0.011 nan 8.230 nan 0.000 0.435 14 F N -0.667 119.280 119.950 -0.004 0.000 2.797 14 F HA 0.049 4.576 4.527 0.000 0.000 0.302 14 F C 0.626 176.439 175.800 0.022 0.000 1.130 14 F CA 0.046 58.060 58.000 0.024 0.000 1.387 14 F CB -0.015 38.992 39.000 0.011 0.000 1.107 14 F HN 0.189 nan 8.300 nan 0.000 0.577 15 N N -0.386 118.405 118.700 0.151 0.000 2.545 15 N HA 0.150 4.891 4.740 0.000 0.000 0.283 15 N C 0.588 176.138 175.510 0.067 0.000 1.596 15 N CA -0.106 53.003 53.050 0.098 0.000 0.862 15 N CB 0.508 39.038 38.487 0.072 0.000 1.422 15 N HN -0.039 nan 8.380 nan 0.000 0.489 16 R N -0.811 119.734 120.500 0.075 0.000 2.556 16 R HA 0.380 4.720 4.340 0.000 0.000 0.276 16 R C -0.277 176.070 176.300 0.079 0.000 0.931 16 R CA 0.166 56.304 56.100 0.064 0.000 1.061 16 R CB 1.119 31.450 30.300 0.052 0.000 1.432 16 R HN -0.029 nan 8.270 nan 0.000 0.547 21 P HA 0.373 nan 4.420 nan 0.000 0.249 21 P C 0.399 177.358 177.300 -0.568 0.000 1.229 21 P CA 1.233 64.115 63.100 -0.363 0.000 0.788 21 P CB 0.220 31.786 31.700 -0.224 0.000 1.072 22 G N 1.373 109.294 108.800 -1.464 0.000 2.663 22 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 22 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 22 G C -3.230 171.006 174.900 -1.106 0.000 1.288 22 G CA -0.806 43.443 45.100 -1.418 0.000 0.836 22 G HN 0.099 nan 8.290 nan 0.000 0.584 23 P HA 0.494 nan 4.420 nan 0.000 0.274 23 P C 0.296 177.469 177.300 -0.212 0.000 1.237 23 P CA 0.614 63.451 63.100 -0.437 0.000 0.793 23 P CB 1.296 32.696 31.700 -0.501 0.000 0.977 24 T N -3.216 111.282 114.554 -0.093 0.000 2.812 24 T HA 0.318 4.668 4.350 0.000 0.000 0.294 24 T C 0.938 175.649 174.700 0.018 0.000 1.159 24 T CA -0.846 61.255 62.100 0.001 0.000 1.008 24 T CB 1.566 70.426 68.868 -0.012 0.000 1.289 24 T HN 0.262 nan 8.240 nan 0.000 0.514 25 K N -0.227 120.198 120.400 0.041 0.000 2.147 25 K HA -0.116 4.205 4.320 0.000 0.000 0.205 25 K C 0.954 177.555 176.600 0.001 0.000 1.049 25 K CA 1.575 57.881 56.287 0.032 0.000 0.936 25 K CB -0.167 32.340 32.500 0.012 0.000 0.722 25 K HN 0.519 nan 8.250 nan 0.000 0.446 26 D N 0.207 120.605 120.400 -0.003 0.000 2.289 26 D HA -0.077 4.563 4.640 0.000 0.000 0.207 26 D C 0.034 176.333 176.300 -0.003 0.000 0.966 26 D CA 0.933 54.928 54.000 -0.008 0.000 0.868 26 D CB 0.212 41.008 40.800 -0.007 0.000 0.943 26 D HN 0.131 nan 8.370 nan 0.000 0.514 27 D N 0.298 120.696 120.400 -0.003 0.000 2.656 27 D HA 0.174 4.814 4.640 0.000 0.000 0.303 27 D C -2.643 173.650 176.300 -0.012 0.000 1.199 27 D CA -1.967 52.035 54.000 0.002 0.000 0.797 27 D CB 1.199 42.010 40.800 0.020 0.000 1.170 27 D HN -0.096 nan 8.370 nan 0.000 0.509 28 P HA 0.334 nan 4.420 nan 0.000 0.276 28 P C -0.879 176.401 177.300 -0.033 0.000 1.261 28 P CA -0.805 62.281 63.100 -0.023 0.000 0.800 28 P CB 1.264 32.970 31.700 0.011 0.000 1.066 29 L N 0.294 121.485 121.223 -0.053 0.000 2.401 29 L HA 0.507 4.847 4.340 0.000 0.000 0.266 29 L C -0.678 176.200 176.870 0.014 0.000 0.991 29 L CA -0.114 54.706 54.840 -0.034 0.000 0.818 29 L CB 1.949 43.935 42.059 -0.121 0.000 1.321 29 L HN 0.258 nan 8.230 nan 0.000 0.413 30 T N 3.597 118.186 114.554 0.058 0.000 2.758 30 T HA 0.598 4.948 4.350 0.000 0.000 0.285 30 T C -0.626 174.162 174.700 0.146 0.000 0.981 30 T CA -0.359 61.788 62.100 0.079 0.000 0.965 30 T CB 1.203 70.108 68.868 0.062 0.000 0.927 30 T HN 0.323 nan 8.240 nan 0.000 0.448 31 V N 4.082 124.082 119.914 0.143 0.000 2.398 31 V HA 0.382 4.503 4.120 0.000 0.000 0.286 31 V C 0.514 176.696 176.094 0.146 0.000 1.026 31 V CA -0.713 61.709 62.300 0.204 0.000 0.868 31 V CB 1.611 33.536 31.823 0.170 0.000 0.982 31 V HN 0.928 nan 8.190 nan 0.000 0.443 32 T N 6.659 121.302 114.554 0.148 0.000 2.806 32 T HA 0.604 4.954 4.350 0.000 0.000 0.290 32 T C -0.594 174.135 174.700 0.048 0.000 0.966 32 T CA -0.282 61.865 62.100 0.080 0.000 1.060 32 T CB 0.954 69.855 68.868 0.056 0.000 0.927 32 T HN 0.186 nan 8.240 nan 0.000 0.485 33 L N 2.814 124.035 121.223 -0.004 0.000 2.365 33 L HA 0.808 5.148 4.340 0.000 0.000 0.273 33 L C 0.341 177.107 176.870 -0.174 0.000 1.000 33 L CA -0.282 54.484 54.840 -0.123 0.000 0.819 33 L CB 1.747 43.739 42.059 -0.112 0.000 1.284 33 L HN 0.854 nan 8.230 nan 0.000 0.418 34 G N 2.023 110.631 108.800 -0.321 0.000 2.667 34 G HA2 0.650 4.610 3.960 0.000 0.000 0.298 34 G HA3 0.650 4.610 3.960 0.000 0.000 0.298 34 G C -1.769 172.841 174.900 -0.483 0.000 1.377 34 G CA -0.293 44.651 45.100 -0.261 0.000 0.964 34 G HN 0.171 nan 8.290 nan 0.000 0.493 35 F N 0.416 120.289 119.950 -0.128 0.000 2.480 35 F HA 0.614 5.141 4.527 0.000 0.000 0.329 35 F C 0.550 176.244 175.800 -0.177 0.000 1.091 35 F CA -0.549 57.346 58.000 -0.175 0.000 0.972 35 F CB 2.997 41.829 39.000 -0.279 0.000 1.150 35 F HN 0.225 nan 8.300 nan 0.000 0.467 36 T N 4.452 118.942 114.554 -0.106 0.000 2.892 36 T HA 0.346 4.696 4.350 0.000 0.000 0.311 36 T C -1.036 173.546 174.700 -0.198 0.000 1.033 36 T CA -0.409 61.512 62.100 -0.299 0.000 0.991 36 T CB 0.780 69.140 68.868 -0.848 0.000 0.981 36 T HN 0.319 nan 8.240 nan 0.000 0.457 37 L N 4.086 125.308 121.223 -0.001 0.000 2.281 37 L HA 0.383 4.723 4.340 0.000 0.000 0.285 37 L C 1.080 178.077 176.870 0.211 0.000 1.074 37 L CA 0.395 55.321 54.840 0.144 0.000 0.817 37 L CB 0.808 42.967 42.059 0.167 0.000 1.168 37 L HN 0.630 nan 8.230 nan 0.000 0.434 38 Q N 1.996 121.877 119.800 0.136 0.000 2.324 38 Q HA 0.212 4.552 4.340 0.000 0.000 0.207 38 Q C -0.438 175.434 176.000 -0.214 0.000 0.928 38 Q CA 0.395 56.207 55.803 0.015 0.000 0.890 38 Q CB 0.747 29.498 28.738 0.022 0.000 1.001 38 Q HN 0.673 nan 8.270 nan 0.000 0.517 39 D N -0.846 119.517 120.400 -0.061 0.000 2.769 39 D HA 0.270 4.911 4.640 0.000 0.000 0.219 39 D C -1.642 174.751 176.300 0.155 0.000 1.245 39 D CA -0.418 53.502 54.000 -0.133 0.000 0.801 39 D CB 1.559 42.312 40.800 -0.078 0.000 1.598 39 D HN -0.052 nan 8.370 nan 0.000 0.485 40 I N 3.827 124.559 120.570 0.270 0.000 2.291 40 I HA 0.154 4.324 4.170 0.000 0.000 0.290 40 I C 1.409 177.659 176.117 0.222 0.000 1.050 40 I CA -0.533 60.857 61.300 0.150 0.000 1.245 40 I CB 1.431 39.397 38.000 -0.056 0.000 1.405 40 I HN 0.269 nan 8.210 nan 0.000 0.478 41 V N 5.221 125.220 119.914 0.141 0.000 2.346 41 V HA -0.049 4.071 4.120 0.000 0.000 0.244 41 V C 0.825 177.044 176.094 0.209 0.000 1.037 41 V CA 1.381 63.775 62.300 0.156 0.000 1.029 41 V CB -0.319 31.557 31.823 0.088 0.000 0.663 41 V HN 0.702 nan 8.190 nan 0.000 0.454 42 K N -0.563 119.917 120.400 0.134 0.000 2.525 42 K HA 0.648 4.968 4.320 0.000 0.000 0.254 42 K C -1.633 174.971 176.600 0.007 0.000 0.934 42 K CA -0.312 56.056 56.287 0.135 0.000 0.802 42 K CB 2.161 34.707 32.500 0.077 0.000 1.295 42 K HN 0.145 nan 8.250 nan 0.000 0.433 43 A N 2.962 125.803 122.820 0.036 0.000 2.332 43 A HA 0.346 4.666 4.320 0.000 0.000 0.300 43 A C -1.535 176.064 177.584 0.025 0.000 1.153 43 A CA -0.597 51.407 52.037 -0.055 0.000 0.764 43 A CB 1.212 20.126 19.000 -0.143 0.000 1.174 43 A HN 0.674 nan 8.150 nan 0.000 0.467 44 D N 2.615 123.005 120.400 -0.016 0.000 2.473 44 D HA 0.249 4.889 4.640 0.000 0.000 0.226 44 D C 1.226 177.520 176.300 -0.010 0.000 1.089 44 D CA 0.289 54.289 54.000 -0.001 0.000 0.883 44 D CB 1.137 41.929 40.800 -0.014 0.000 1.029 44 D HN 0.417 nan 8.370 nan 0.000 0.517 45 S N 1.412 117.118 115.700 0.009 0.000 2.561 45 S HA -0.127 4.343 4.470 0.000 0.000 0.225 45 S C 1.692 176.289 174.600 -0.004 0.000 0.977 45 S CA 0.782 58.983 58.200 0.002 0.000 0.926 45 S CB -0.137 63.072 63.200 0.016 0.000 0.769 45 S HN 0.336 nan 8.310 nan 0.000 0.533 46 S N 1.507 117.206 115.700 -0.003 0.000 2.478 46 S HA -0.019 4.451 4.470 0.000 0.000 0.222 46 S C 1.689 176.282 174.600 -0.013 0.000 1.008 46 S CA 0.825 59.022 58.200 -0.005 0.000 0.928 46 S CB -0.684 62.516 63.200 -0.000 0.000 0.781 46 S HN 0.738 nan 8.310 nan 0.000 0.518 47 T N -2.314 112.228 114.554 -0.021 0.000 3.004 47 T HA 0.292 4.642 4.350 0.000 0.000 0.266 47 T C 0.068 174.742 174.700 -0.044 0.000 0.986 47 T CA -0.169 61.914 62.100 -0.029 0.000 0.902 47 T CB -0.429 68.421 68.868 -0.031 0.000 1.118 47 T HN 0.220 nan 8.240 nan 0.000 0.522 48 N N 2.259 120.929 118.700 -0.050 0.000 2.696 48 N HA -0.127 4.613 4.740 0.000 0.000 0.256 48 N C -0.985 174.450 175.510 -0.124 0.000 1.031 48 N CA 0.858 53.864 53.050 -0.074 0.000 0.730 48 N CB -1.270 37.183 38.487 -0.057 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.674 119.444 120.200 -0.138 0.000 2.248 49 E HA 0.664 5.015 4.350 0.000 0.000 0.267 49 E C -0.608 175.850 176.600 -0.237 0.000 0.877 49 E CA -0.862 55.418 56.400 -0.200 0.000 0.759 49 E CB 2.379 32.009 29.700 -0.116 0.000 1.182 49 E HN -0.031 nan 8.360 nan 0.000 0.418 50 V N 2.285 121.949 119.914 -0.415 0.000 2.735 50 V HA 0.316 4.436 4.120 0.000 0.000 0.310 50 V C -1.103 174.872 176.094 -0.198 0.000 1.061 50 V CA -0.904 61.186 62.300 -0.351 0.000 0.913 50 V CB 2.239 33.770 31.823 -0.486 0.000 1.005 50 V HN 0.640 nan 8.190 nan 0.000 0.428 51 D N 3.866 124.234 120.400 -0.053 0.000 2.344 51 D HA 0.649 5.289 4.640 0.000 0.000 0.239 51 D C -0.651 175.722 176.300 0.123 0.000 1.064 51 D CA -0.039 54.007 54.000 0.075 0.000 0.829 51 D CB 1.706 42.538 40.800 0.053 0.000 1.129 51 D HN 0.287 nan 8.370 nan 0.000 0.506 52 L N 1.230 122.597 121.223 0.241 0.000 2.334 52 L HA 0.653 4.993 4.340 0.000 0.000 0.273 52 L C -0.445 176.592 176.870 0.278 0.000 1.013 52 L CA -1.244 53.753 54.840 0.262 0.000 0.816 52 L CB 1.998 44.250 42.059 0.321 0.000 1.278 52 L HN -0.026 nan 8.230 nan 0.000 0.431 53 V N 2.567 122.610 119.914 0.215 0.000 2.448 53 V HA 0.570 4.690 4.120 0.000 0.000 0.295 53 V C -0.976 175.229 176.094 0.184 0.000 1.025 53 V CA -0.481 61.884 62.300 0.108 0.000 0.859 53 V CB 1.331 33.169 31.823 0.026 0.000 0.988 53 V HN 0.715 nan 8.190 nan 0.000 0.431 54 Y N 3.709 124.046 120.300 0.062 0.000 2.689 54 Y HA 0.804 5.354 4.550 0.000 0.000 0.333 54 Y C -1.364 174.583 175.900 0.079 0.000 1.208 54 Y CA -1.966 56.146 58.100 0.020 0.000 1.055 54 Y CB 1.306 39.790 38.460 0.039 0.000 1.304 54 Y HN 0.612 nan 8.280 nan 0.000 0.455 55 Y N -0.830 119.536 120.300 0.110 0.000 2.524 55 Y HA 0.772 5.322 4.550 0.000 0.000 0.344 55 Y C -0.896 175.037 175.900 0.055 0.000 1.012 55 Y CA -1.522 56.564 58.100 -0.024 0.000 1.068 55 Y CB 2.183 40.583 38.460 -0.099 0.000 1.249 55 Y HN 0.803 nan 8.280 nan 0.000 0.468 56 E N 2.461 122.703 120.200 0.070 0.000 2.182 56 E HA 0.172 4.522 4.350 0.000 0.000 0.258 56 E C -1.428 175.050 176.600 -0.203 0.000 0.879 56 E CA -0.802 55.444 56.400 -0.257 0.000 0.754 56 E CB 1.383 30.902 29.700 -0.301 0.000 1.162 56 E HN 0.835 nan 8.360 nan 0.000 0.419 57 Q N 3.798 123.488 119.800 -0.183 0.000 2.288 57 Q HA 0.126 4.466 4.340 0.000 0.000 0.258 57 Q C -0.932 175.012 176.000 -0.092 0.000 0.957 57 Q CA 0.018 55.765 55.803 -0.094 0.000 0.919 57 Q CB 0.893 29.606 28.738 -0.041 0.000 1.185 57 Q HN 0.543 nan 8.270 nan 0.000 0.408 58 Q N 3.655 123.468 119.800 0.021 0.000 2.337 58 Q HA 0.561 4.902 4.340 0.000 0.000 0.266 58 Q C -1.095 175.047 176.000 0.237 0.000 1.023 58 Q CA -0.635 55.278 55.803 0.182 0.000 0.829 58 Q CB 2.361 31.328 28.738 0.381 0.000 1.306 58 Q HN 0.495 nan 8.270 nan 0.000 0.449 59 R N 1.820 122.480 120.500 0.266 0.000 2.621 59 R HA 0.606 4.946 4.340 0.000 0.000 0.284 59 R C -1.462 175.035 176.300 0.328 0.000 0.998 59 R CA -0.676 55.501 56.100 0.128 0.000 0.895 59 R CB 1.758 32.064 30.300 0.010 0.000 1.195 59 R HN 0.751 nan 8.270 nan 0.000 0.450 60 W N 0.907 122.233 121.300 0.043 0.000 2.988 60 W HA 0.622 5.282 4.660 0.000 0.000 0.355 60 W C -1.771 174.744 176.519 -0.006 0.000 1.233 60 W CA -1.068 56.301 57.345 0.041 0.000 1.176 60 W CB 1.189 30.722 29.460 0.122 0.000 1.477 60 W HN 0.348 nan 8.180 nan 0.000 0.582 61 K N 1.707 122.178 120.400 0.117 0.000 2.513 61 K HA 0.626 4.946 4.320 0.000 0.000 0.251 61 K C -2.015 174.581 176.600 -0.006 0.000 0.939 61 K CA -0.626 55.631 56.287 -0.050 0.000 0.793 61 K CB 1.687 34.145 32.500 -0.070 0.000 1.241 61 K HN 0.747 nan 8.250 nan 0.000 0.431 62 L N 3.933 125.112 121.223 -0.072 0.000 2.362 62 L HA 0.343 4.683 4.340 0.000 0.000 0.275 62 L C 0.770 177.579 176.870 -0.102 0.000 0.998 62 L CA -1.036 53.719 54.840 -0.143 0.000 0.820 62 L CB 1.697 43.602 42.059 -0.256 0.000 1.270 62 L HN 0.700 nan 8.230 nan 0.000 0.415 63 N N 0.685 119.333 118.700 -0.087 0.000 2.205 63 N HA -0.154 4.586 4.740 0.000 0.000 0.186 63 N C 1.744 177.252 175.510 -0.004 0.000 1.015 63 N CA 1.597 54.624 53.050 -0.039 0.000 0.862 63 N CB 0.027 38.502 38.487 -0.021 0.000 0.986 63 N HN 0.713 nan 8.380 nan 0.000 0.429 64 S N -0.475 115.218 115.700 -0.010 0.000 2.555 64 S HA 0.060 4.530 4.470 0.000 0.000 0.230 64 S C 1.439 176.097 174.600 0.096 0.000 0.978 64 S CA 0.331 58.562 58.200 0.052 0.000 0.934 64 S CB -0.215 63.028 63.200 0.073 0.000 0.766 64 S HN 0.247 nan 8.310 nan 0.000 0.533 65 L N 0.410 121.683 121.223 0.084 0.000 2.769 65 L HA 0.410 4.750 4.340 0.000 0.000 0.240 65 L C 0.359 177.375 176.870 0.243 0.000 1.163 65 L CA -0.148 54.797 54.840 0.175 0.000 0.962 65 L CB -0.100 42.043 42.059 0.139 0.000 1.258 65 L HN 0.281 nan 8.230 nan 0.000 0.513 66 M N 0.382 120.071 119.600 0.149 0.000 2.235 66 M HA 0.251 4.731 4.480 0.000 0.000 0.351 66 M C -0.699 175.777 176.300 0.293 0.000 1.178 66 M CA -0.035 55.324 55.300 0.098 0.000 1.143 66 M CB 0.853 33.460 32.600 0.012 0.000 1.530 66 M HN 0.126 nan 8.290 nan 0.000 0.461 67 W N 1.134 122.475 121.300 0.069 0.000 3.075 67 W HA 0.573 5.234 4.660 0.001 0.000 0.334 67 W C -1.794 174.819 176.519 0.156 0.000 1.243 67 W CA -1.001 56.405 57.345 0.102 0.000 1.170 67 W CB 0.581 30.043 29.460 0.003 0.000 1.452 67 W HN 0.419 nan 8.180 nan 0.000 0.572 68 D N 2.056 122.685 120.400 0.382 0.000 2.317 68 D HA 0.367 5.007 4.640 0.000 0.000 0.234 68 D C -1.530 174.993 176.300 0.372 0.000 1.112 68 D CA -2.621 51.506 54.000 0.212 0.000 0.840 68 D CB 2.049 42.947 40.800 0.164 0.000 1.078 68 D HN 0.052 nan 8.370 nan 0.000 0.486 69 P HA -0.088 nan 4.420 nan 0.000 0.219 69 P C 0.440 177.857 177.300 0.195 0.000 1.146 69 P CA 1.099 64.344 63.100 0.242 0.000 0.808 69 P CB 0.168 31.817 31.700 -0.085 0.000 0.779 70 N N -0.331 118.425 118.700 0.093 0.000 2.309 70 N HA -0.109 4.632 4.740 0.000 0.000 0.182 70 N C 1.425 176.941 175.510 0.010 0.000 1.018 70 N CA 0.555 53.627 53.050 0.038 0.000 0.876 70 N CB -0.361 38.129 38.487 0.005 0.000 0.972 70 N HN 0.294 nan 8.380 nan 0.000 0.434 71 E N -0.402 119.811 120.200 0.021 0.000 2.482 71 E HA -0.057 4.293 4.350 0.000 0.000 0.196 71 E C -0.287 176.009 176.600 -0.507 0.000 1.047 71 E CA 0.576 56.849 56.400 -0.212 0.000 0.869 71 E CB 0.258 29.825 29.700 -0.223 0.000 0.836 71 E HN 0.511 nan 8.360 nan 0.000 0.520 72 Y N -0.681 119.655 120.300 0.059 0.000 2.658 72 Y HA 0.282 4.832 4.550 0.000 0.000 0.273 72 Y C 0.786 176.701 175.900 0.026 0.000 0.992 72 Y CA -0.276 57.833 58.100 0.016 0.000 1.105 72 Y CB 1.263 39.705 38.460 -0.031 0.000 1.188 72 Y HN 0.004 nan 8.280 nan 0.000 0.616 73 G N 1.306 110.159 108.800 0.090 0.000 2.249 73 G HA2 -0.369 3.591 3.960 0.000 0.000 0.273 73 G HA3 -0.369 3.591 3.960 0.000 0.000 0.273 73 G C 0.409 175.364 174.900 0.092 0.000 1.036 73 G CA 0.495 45.635 45.100 0.067 0.000 0.824 73 G HN 0.606 nan 8.290 nan 0.000 0.504 74 N N -1.745 117.022 118.700 0.111 0.000 2.714 74 N HA -0.176 4.564 4.740 0.000 0.000 0.250 74 N C 0.642 176.239 175.510 0.145 0.000 1.117 74 N CA 1.382 54.492 53.050 0.101 0.000 0.719 74 N CB -0.758 37.756 38.487 0.044 0.000 1.081 74 N HN 0.591 nan 8.380 nan 0.000 0.557 75 I N 1.601 122.309 120.570 0.230 0.000 2.662 75 I HA -0.057 4.114 4.170 0.000 0.000 0.285 75 I C 2.080 178.485 176.117 0.479 0.000 1.161 75 I CA 1.048 62.531 61.300 0.306 0.000 1.415 75 I CB 0.107 38.258 38.000 0.252 0.000 1.385 75 I HN 0.189 nan 8.210 nan 0.000 0.552 76 T N 1.221 115.985 114.554 0.351 0.000 3.001 76 T HA 0.210 4.560 4.350 0.000 0.000 0.251 76 T C 0.065 175.016 174.700 0.418 0.000 1.040 76 T CA -0.157 62.111 62.100 0.280 0.000 0.985 76 T CB 0.074 69.022 68.868 0.133 0.000 1.011 76 T HN 0.662 nan 8.240 nan 0.000 0.509 77 D N 0.429 121.139 120.400 0.516 0.000 2.710 77 D HA 0.540 5.180 4.640 0.000 0.000 0.276 77 D C -1.048 175.505 176.300 0.421 0.000 1.267 77 D CA -1.125 53.128 54.000 0.421 0.000 0.772 77 D CB 0.588 41.468 40.800 0.133 0.000 1.299 77 D HN 0.273 nan 8.370 nan 0.000 0.421 78 F N -2.820 117.245 119.950 0.191 0.000 2.686 78 F HA 0.806 5.334 4.527 0.001 0.000 0.311 78 F C -1.137 174.703 175.800 0.068 0.000 1.128 78 F CA -1.348 56.697 58.000 0.076 0.000 0.946 78 F CB 1.258 40.244 39.000 -0.024 0.000 1.336 78 F HN 0.197 nan 8.300 nan 0.000 0.457 79 R N 0.735 121.399 120.500 0.273 0.000 2.404 79 R HA 0.727 5.067 4.340 0.000 0.000 0.291 79 R C -0.702 175.787 176.300 0.316 0.000 1.025 79 R CA -0.436 55.773 56.100 0.183 0.000 0.991 79 R CB 1.511 31.884 30.300 0.122 0.000 1.053 79 R HN 0.884 nan 8.270 nan 0.000 0.479 80 T N 0.280 114.965 114.554 0.217 0.000 2.923 80 T HA 0.254 4.605 4.350 0.000 0.000 0.311 80 T C -0.859 173.895 174.700 0.090 0.000 1.183 80 T CA -0.571 61.680 62.100 0.251 0.000 1.020 80 T CB 1.138 70.300 68.868 0.490 0.000 1.165 80 T HN 0.515 nan 8.240 nan 0.000 0.482 81 S N 2.416 118.145 115.700 0.048 0.000 2.563 81 S HA 0.279 4.749 4.470 0.000 0.000 0.294 81 S C 1.699 176.241 174.600 -0.097 0.000 1.279 81 S CA 0.298 58.485 58.200 -0.022 0.000 1.069 81 S CB 0.132 63.313 63.200 -0.031 0.000 0.828 81 S HN 0.919 nan 8.310 nan 0.000 0.497 82 A N 5.013 127.736 122.820 -0.163 0.000 2.070 82 A HA 0.105 4.425 4.320 0.000 0.000 0.220 82 A C 2.330 179.791 177.584 -0.206 0.000 1.159 82 A CA 1.638 53.496 52.037 -0.297 0.000 0.656 82 A CB -1.138 17.506 19.000 -0.592 0.000 0.800 82 A HN 1.276 nan 8.150 nan 0.000 0.453 83 A N -0.177 122.556 122.820 -0.145 0.000 2.070 83 A HA -0.126 4.194 4.320 0.000 0.000 0.220 83 A C 1.492 178.985 177.584 -0.152 0.000 1.159 83 A CA 1.641 53.605 52.037 -0.121 0.000 0.656 83 A CB -0.338 18.612 19.000 -0.084 0.000 0.800 83 A HN 0.439 nan 8.150 nan 0.000 0.453 84 D N -0.515 119.749 120.400 -0.226 0.000 2.347 84 D HA 0.149 4.790 4.640 0.000 0.000 0.213 84 D C 0.784 176.809 176.300 -0.458 0.000 0.985 84 D CA 0.664 54.406 54.000 -0.430 0.000 0.879 84 D CB 0.052 40.443 40.800 -0.682 0.000 0.919 84 D HN 0.727 nan 8.370 nan 0.000 0.526 85 I N -4.527 115.924 120.570 -0.199 0.000 3.002 85 I HA 0.492 4.662 4.170 0.000 0.000 0.310 85 I C -0.637 175.567 176.117 0.146 0.000 1.087 85 I CA -1.515 59.794 61.300 0.015 0.000 1.017 85 I CB 1.726 39.801 38.000 0.125 0.000 1.226 85 I HN -0.252 nan 8.210 nan 0.000 0.443 86 W N 3.808 125.194 121.300 0.144 0.000 2.181 86 W HA 0.507 5.167 4.660 0.000 0.000 0.335 86 W C -0.321 176.245 176.519 0.079 0.000 1.310 86 W CA 0.726 58.156 57.345 0.141 0.000 1.226 86 W CB 0.870 30.522 29.460 0.320 0.000 1.155 86 W HN 0.777 nan 8.180 nan 0.000 0.565 87 T N 4.645 118.637 114.554 -0.937 0.000 2.906 87 T HA 0.568 4.918 4.350 0.000 0.000 0.295 87 T C -2.633 170.918 174.700 -1.916 0.000 1.061 87 T CA -2.173 59.240 62.100 -1.145 0.000 1.000 87 T CB 1.694 70.243 68.868 -0.531 0.000 1.103 87 T HN 0.320 nan 8.240 nan 0.000 0.486 88 P HA 0.228 nan 4.420 nan 0.000 0.274 88 P C -0.457 176.608 177.300 -0.392 0.000 1.231 88 P CA -0.203 62.320 63.100 -0.962 0.000 0.790 88 P CB 0.555 31.961 31.700 -0.489 0.000 0.951 89 D N 2.455 122.791 120.400 -0.106 0.000 3.057 89 D HA 0.076 4.717 4.640 0.000 0.000 0.246 89 D C 0.069 176.455 176.300 0.142 0.000 1.238 89 D CA -0.329 53.691 54.000 0.032 0.000 0.949 89 D CB -0.392 40.485 40.800 0.129 0.000 1.086 89 D HN 0.077 nan 8.370 nan 0.000 0.487 90 I N 1.416 122.061 120.570 0.124 0.000 2.517 90 I HA 0.113 4.284 4.170 0.000 0.000 0.285 90 I C 0.490 176.777 176.117 0.283 0.000 1.106 90 I CA 0.221 61.657 61.300 0.226 0.000 1.402 90 I CB 0.404 38.530 38.000 0.210 0.000 1.399 90 I HN 0.044 nan 8.210 nan 0.000 0.535 91 T N 5.298 120.056 114.554 0.340 0.000 2.886 91 T HA 0.607 4.957 4.350 0.000 0.000 0.292 91 T C 0.038 174.885 174.700 0.244 0.000 1.012 91 T CA -0.585 61.681 62.100 0.276 0.000 0.982 91 T CB 2.012 71.027 68.868 0.245 0.000 1.018 91 T HN 0.678 nan 8.240 nan 0.000 0.451 92 A N 1.566 124.417 122.820 0.053 0.000 2.440 92 A HA 0.379 4.699 4.320 0.000 0.000 0.251 92 A C 0.499 178.071 177.584 -0.020 0.000 1.089 92 A CA -0.188 51.653 52.037 -0.327 0.000 0.779 92 A CB -0.073 18.619 19.000 -0.513 0.000 1.022 92 A HN 1.001 nan 8.150 nan 0.000 0.492 93 Y N 2.290 122.518 120.300 -0.120 0.000 2.395 93 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 93 Y C 1.694 177.627 175.900 0.055 0.000 1.123 93 Y CA 1.763 59.908 58.100 0.076 0.000 1.227 93 Y CB 0.307 38.801 38.460 0.057 0.000 1.012 93 Y HN 0.598 nan 8.280 nan 0.000 0.552 94 S N -0.619 115.059 115.700 -0.036 0.000 2.751 94 S HA 0.276 4.747 4.470 0.000 0.000 0.247 94 S C 0.157 174.767 174.600 0.016 0.000 1.103 94 S CA -0.228 57.941 58.200 -0.052 0.000 1.090 94 S CB -0.773 62.470 63.200 0.071 0.000 0.928 94 S HN 0.300 nan 8.310 nan 0.000 0.502 95 S N 1.402 117.088 115.700 -0.023 0.000 2.584 95 S HA 0.345 4.816 4.470 0.000 0.000 0.270 95 S C 0.986 175.582 174.600 -0.007 0.000 1.346 95 S CA 0.355 58.571 58.200 0.026 0.000 1.018 95 S CB 0.800 63.998 63.200 -0.003 0.000 0.899 95 S HN 0.650 nan 8.310 nan 0.000 0.542 96 T N -1.461 113.100 114.554 0.011 0.000 3.043 96 T HA 0.415 4.765 4.350 0.000 0.000 0.272 96 T C 0.270 174.958 174.700 -0.021 0.000 0.990 96 T CA -0.570 61.519 62.100 -0.019 0.000 0.897 96 T CB -0.145 68.710 68.868 -0.022 0.000 1.111 96 T HN 0.709 nan 8.240 nan 0.000 0.529 97 R N 0.723 121.218 120.500 -0.008 0.000 2.739 97 R HA 0.562 4.902 4.340 0.000 0.000 0.271 97 R C -3.271 173.022 176.300 -0.011 0.000 1.010 97 R CA -2.053 54.040 56.100 -0.012 0.000 0.897 97 R CB 1.191 31.493 30.300 0.002 0.000 1.236 97 R HN 0.006 nan 8.270 nan 0.000 0.466 98 P HA -0.019 nan 4.420 nan 0.000 0.268 98 P C -0.451 176.853 177.300 0.006 0.000 1.205 98 P CA -0.488 62.597 63.100 -0.024 0.000 0.771 98 P CB 0.507 32.188 31.700 -0.032 0.000 0.858 99 V N 0.972 120.900 119.914 0.022 0.000 2.740 99 V HA 0.112 4.232 4.120 0.000 0.000 0.303 99 V C -0.035 176.070 176.094 0.020 0.000 1.054 99 V CA -0.111 62.219 62.300 0.049 0.000 1.106 99 V CB -0.073 31.805 31.823 0.092 0.000 0.957 99 V HN 0.399 nan 8.190 nan 0.000 0.486 100 Q N 3.071 122.878 119.800 0.011 0.000 2.314 100 Q HA 0.552 4.892 4.340 0.000 0.000 0.259 100 Q C -0.820 175.164 176.000 -0.027 0.000 0.951 100 Q CA -0.687 55.111 55.803 -0.007 0.000 0.909 100 Q CB 2.088 30.822 28.738 -0.007 0.000 1.236 100 Q HN 0.810 nan 8.270 nan 0.000 0.444 101 V N 4.999 124.900 119.914 -0.022 0.000 2.498 101 V HA 0.094 4.214 4.120 0.000 0.000 0.279 101 V C 0.789 176.858 176.094 -0.041 0.000 1.048 101 V CA 0.160 62.440 62.300 -0.033 0.000 0.967 101 V CB 0.960 32.781 31.823 -0.004 0.000 0.988 101 V HN 0.794 nan 8.190 nan 0.000 0.473 102 L N 3.610 124.795 121.223 -0.064 0.000 2.731 102 L HA 0.250 4.590 4.340 0.000 0.000 0.240 102 L C 0.787 177.621 176.870 -0.060 0.000 1.120 102 L CA 0.180 54.984 54.840 -0.060 0.000 0.913 102 L CB 0.509 42.525 42.059 -0.072 0.000 1.213 102 L HN 0.768 nan 8.230 nan 0.000 0.515 103 S N -1.242 114.419 115.700 -0.065 0.000 2.634 103 S HA 0.715 5.186 4.470 0.000 0.000 0.296 103 S C -2.785 171.807 174.600 -0.014 0.000 1.104 103 S CA -1.450 56.713 58.200 -0.062 0.000 0.920 103 S CB 1.458 64.588 63.200 -0.116 0.000 1.111 103 S HN -0.216 nan 8.310 nan 0.000 0.493 104 P HA 0.180 nan 4.420 nan 0.000 0.268 104 P C -0.814 176.564 177.300 0.130 0.000 1.204 104 P CA -0.122 63.007 63.100 0.047 0.000 0.768 104 P CB 0.123 31.843 31.700 0.035 0.000 0.842 105 Q N 2.555 122.445 119.800 0.151 0.000 3.026 105 Q HA 0.291 4.632 4.340 0.000 0.000 0.258 105 Q C -0.230 175.857 176.000 0.146 0.000 1.388 105 Q CA 0.203 56.156 55.803 0.251 0.000 1.000 105 Q CB -0.376 28.448 28.738 0.142 0.000 1.634 105 Q HN 0.472 nan 8.270 nan 0.000 0.571 106 I N 0.426 121.137 120.570 0.234 0.000 2.582 106 I HA 0.597 4.768 4.170 0.000 0.000 0.292 106 I C -0.567 175.670 176.117 0.200 0.000 1.066 106 I CA -0.892 60.480 61.300 0.119 0.000 1.053 106 I CB 2.057 40.113 38.000 0.094 0.000 1.241 106 I HN 0.270 nan 8.210 nan 0.000 0.421 107 A N 5.224 128.081 122.820 0.061 0.000 2.346 107 A HA 0.908 5.228 4.320 0.000 0.000 0.313 107 A C -1.023 176.558 177.584 -0.005 0.000 1.140 107 A CA -0.614 51.464 52.037 0.068 0.000 0.826 107 A CB 1.723 20.657 19.000 -0.109 0.000 1.332 107 A HN 0.395 nan 8.150 nan 0.000 0.457 108 V N 0.946 120.824 119.914 -0.060 0.000 2.417 108 V HA 0.461 4.581 4.120 0.000 0.000 0.291 108 V C -0.464 175.477 176.094 -0.255 0.000 1.024 108 V CA -0.448 61.773 62.300 -0.132 0.000 0.861 108 V CB 1.311 33.084 31.823 -0.083 0.000 0.985 108 V HN 0.609 nan 8.190 nan 0.000 0.436 109 V N 4.114 123.783 119.914 -0.410 0.000 2.435 109 V HA 0.547 4.667 4.120 0.000 0.000 0.290 109 V C 0.335 176.261 176.094 -0.280 0.000 1.030 109 V CA -0.239 61.794 62.300 -0.445 0.000 0.881 109 V CB 2.018 33.437 31.823 -0.673 0.000 0.983 109 V HN 0.955 nan 8.190 nan 0.000 0.445 110 T N 2.113 116.524 114.554 -0.237 0.000 2.950 110 T HA 0.316 4.666 4.350 0.000 0.000 0.288 110 T C 1.017 175.307 174.700 -0.682 0.000 1.035 110 T CA -0.131 61.793 62.100 -0.294 0.000 1.028 110 T CB 1.226 69.905 68.868 -0.315 0.000 1.109 110 T HN 0.976 nan 8.240 nan 0.000 0.514 111 H N 0.236 118.671 119.070 -1.058 0.000 2.491 111 H HA -0.016 4.540 4.556 0.000 0.000 0.290 111 H C 1.324 176.124 175.328 -0.879 0.000 1.050 111 H CA 1.518 56.447 56.048 -1.865 0.000 1.309 111 H CB -0.206 28.561 29.762 -1.659 0.000 1.392 111 H HN 0.536 nan 8.280 nan 0.000 0.554 112 D N -0.115 119.646 120.400 -1.066 0.000 2.363 112 D HA 0.051 4.691 4.640 0.000 0.000 0.226 112 D C 1.721 177.809 176.300 -0.354 0.000 1.020 112 D CA 0.599 54.251 54.000 -0.580 0.000 0.892 112 D CB -0.483 40.001 40.800 -0.527 0.000 0.900 112 D HN 0.651 nan 8.370 nan 0.000 0.531 113 G N 0.045 108.638 108.800 -0.345 0.000 2.176 113 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 113 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 113 G C 0.343 175.111 174.900 -0.220 0.000 0.979 113 G CA 0.373 45.361 45.100 -0.188 0.000 0.641 113 G HN 0.853 nan 8.290 nan 0.000 0.530 114 S N -0.749 114.778 115.700 -0.287 0.000 2.584 114 S HA 0.746 5.216 4.470 0.000 0.000 0.273 114 S C 0.014 174.372 174.600 -0.402 0.000 1.311 114 S CA -0.062 57.949 58.200 -0.315 0.000 1.034 114 S CB 2.592 65.632 63.200 -0.267 0.000 0.939 114 S HN 1.129 nan 8.310 nan 0.000 0.513 115 V N 3.633 123.178 119.914 -0.615 0.000 2.735 115 V HA 0.577 4.697 4.120 0.000 0.000 0.310 115 V C -0.361 175.306 176.094 -0.712 0.000 1.061 115 V CA -0.744 61.098 62.300 -0.763 0.000 0.913 115 V CB 1.812 32.864 31.823 -1.285 0.000 1.005 115 V HN 1.041 nan 8.190 nan 0.000 0.428 116 M N 4.953 124.300 119.600 -0.422 0.000 2.326 116 M HA 0.717 5.197 4.480 0.000 0.000 0.306 116 M C -2.337 173.955 176.300 -0.014 0.000 1.054 116 M CA -0.530 54.643 55.300 -0.212 0.000 0.922 116 M CB 1.877 34.400 32.600 -0.128 0.000 1.632 116 M HN 0.664 nan 8.290 nan 0.000 0.436 117 F N 6.426 126.316 119.950 -0.099 0.000 2.573 117 F HA 0.588 5.115 4.527 0.001 0.000 0.316 117 F C -1.712 174.104 175.800 0.027 0.000 1.148 117 F CA -1.116 56.888 58.000 0.007 0.000 0.940 117 F CB 1.434 40.529 39.000 0.158 0.000 1.214 117 F HN 0.505 nan 8.300 nan 0.000 0.448 118 I N 7.866 128.199 120.570 -0.396 0.000 2.905 118 I HA 0.230 4.400 4.170 0.000 0.000 0.297 118 I C -2.482 173.339 176.117 -0.492 0.000 1.358 118 I CA -1.566 59.520 61.300 -0.355 0.000 0.975 118 I CB 0.806 38.698 38.000 -0.180 0.000 1.857 118 I HN 0.286 nan 8.210 nan 0.000 0.612 119 P HA 0.203 nan 4.420 nan 0.000 0.271 119 P C -0.252 176.900 177.300 -0.247 0.000 1.220 119 P CA 0.034 62.820 63.100 -0.524 0.000 0.768 119 P CB 1.510 32.879 31.700 -0.552 0.000 0.848 120 A N 4.248 126.956 122.820 -0.187 0.000 2.310 120 A HA 0.490 4.810 4.320 0.000 0.000 0.299 120 A C -0.070 177.382 177.584 -0.220 0.000 1.147 120 A CA -0.317 51.637 52.037 -0.139 0.000 0.818 120 A CB 0.556 19.510 19.000 -0.076 0.000 1.096 120 A HN 0.603 nan 8.150 nan 0.000 0.495 121 Q N 0.463 120.031 119.800 -0.388 0.000 2.379 121 Q HA 0.440 4.780 4.340 0.000 0.000 0.278 121 Q C -0.945 174.855 176.000 -0.335 0.000 1.068 121 Q CA -0.780 54.806 55.803 -0.361 0.000 0.816 121 Q CB 2.886 31.350 28.738 -0.456 0.000 1.387 121 Q HN 0.775 nan 8.270 nan 0.000 0.413 122 R N 1.927 122.352 120.500 -0.124 0.000 2.338 122 R HA 0.546 4.886 4.340 0.000 0.000 0.317 122 R C -1.632 174.717 176.300 0.081 0.000 0.968 122 R CA -0.573 55.520 56.100 -0.013 0.000 0.849 122 R CB 0.790 31.093 30.300 0.005 0.000 1.128 122 R HN 0.550 nan 8.270 nan 0.000 0.448 123 L N 2.797 124.150 121.223 0.216 0.000 2.362 123 L HA 0.458 4.798 4.340 0.000 0.000 0.275 123 L C -1.235 175.801 176.870 0.278 0.000 0.998 123 L CA -0.020 54.991 54.840 0.284 0.000 0.820 123 L CB 2.392 44.733 42.059 0.469 0.000 1.270 123 L HN 0.513 nan 8.230 nan 0.000 0.415 124 S N 5.267 121.086 115.700 0.198 0.000 2.462 124 S HA 0.785 5.255 4.470 0.000 0.000 0.294 124 S C -0.754 173.977 174.600 0.217 0.000 1.144 124 S CA -0.331 57.960 58.200 0.152 0.000 1.088 124 S CB 0.511 63.742 63.200 0.051 0.000 1.009 124 S HN 0.543 nan 8.310 nan 0.000 0.484 125 F N -0.281 119.661 119.950 -0.015 0.000 2.664 125 F HA 0.676 5.203 4.527 0.000 0.000 0.317 125 F C -0.933 174.848 175.800 -0.031 0.000 1.108 125 F CA -1.666 56.312 58.000 -0.037 0.000 0.957 125 F CB 0.974 39.938 39.000 -0.060 0.000 1.365 125 F HN 0.271 nan 8.300 nan 0.000 0.475 126 M N 3.003 122.577 119.600 -0.043 0.000 2.227 126 M HA 0.373 4.853 4.480 0.000 0.000 0.349 126 M C -0.778 175.385 176.300 -0.228 0.000 1.443 126 M CA 0.051 55.278 55.300 -0.121 0.000 1.110 126 M CB 0.461 33.063 32.600 0.004 0.000 1.773 126 M HN 0.718 nan 8.290 nan 0.000 0.463 127 c N 3.784 122.204 118.600 -0.300 0.000 2.989 127 c HA 0.327 4.897 4.570 0.000 0.000 0.397 127 c C -1.430 172.582 174.090 -0.129 0.000 1.022 127 c CA -0.963 55.223 56.329 -0.239 0.000 1.232 127 c CB 1.471 43.660 42.510 -0.534 0.000 1.638 127 c HN 0.885 nan 8.230 nan 0.000 0.534 128 D N 6.567 126.935 120.400 -0.053 0.000 2.347 128 D HA 0.411 5.051 4.640 0.000 0.000 0.235 128 D C -1.383 174.896 176.300 -0.035 0.000 1.149 128 D CA -1.810 52.166 54.000 -0.040 0.000 0.850 128 D CB 1.563 42.346 40.800 -0.028 0.000 1.061 128 D HN 0.546 nan 8.370 nan 0.000 0.487 129 P HA 0.066 nan 4.420 nan 0.000 0.256 129 P C -0.197 177.053 177.300 -0.082 0.000 1.384 129 P CA -0.276 62.793 63.100 -0.051 0.000 0.879 129 P CB -0.170 31.542 31.700 0.021 0.000 1.403 130 T N 0.889 115.406 114.554 -0.061 0.000 2.866 130 T HA 0.289 4.640 4.350 0.000 0.000 0.293 130 T C 1.504 176.152 174.700 -0.087 0.000 1.005 130 T CA 1.651 63.718 62.100 -0.055 0.000 1.162 130 T CB -0.130 68.714 68.868 -0.040 0.000 0.968 130 T HN 0.399 nan 8.240 nan 0.000 0.530 131 G N 2.247 111.002 108.800 -0.076 0.000 2.195 131 G HA2 -0.274 3.687 3.960 0.000 0.000 0.224 131 G HA3 -0.274 3.687 3.960 0.000 0.000 0.224 131 G C 1.076 175.906 174.900 -0.116 0.000 0.990 131 G CA 0.105 45.152 45.100 -0.089 0.000 0.639 131 G HN 0.657 nan 8.290 nan 0.000 0.514 132 V N 2.262 122.094 119.914 -0.136 0.000 2.568 132 V HA -0.060 4.060 4.120 0.000 0.000 0.253 132 V C 2.088 178.177 176.094 -0.007 0.000 1.072 132 V CA 2.883 65.108 62.300 -0.125 0.000 1.084 132 V CB -0.176 31.617 31.823 -0.051 0.000 0.676 132 V HN 0.696 nan 8.190 nan 0.000 0.469 133 D N -0.245 120.156 120.400 0.002 0.000 2.413 133 D HA 0.078 4.718 4.640 0.000 0.000 0.237 133 D C 0.478 176.774 176.300 -0.008 0.000 1.171 133 D CA 0.602 54.609 54.000 0.011 0.000 0.839 133 D CB -0.162 40.648 40.800 0.016 0.000 0.950 133 D HN 0.574 nan 8.370 nan 0.000 0.499 134 S N -1.887 113.799 115.700 -0.024 0.000 2.671 134 S HA 0.316 4.786 4.470 0.000 0.000 0.299 134 S C 0.875 175.459 174.600 -0.027 0.000 1.116 134 S CA -0.836 57.348 58.200 -0.026 0.000 0.912 134 S CB 2.546 65.724 63.200 -0.036 0.000 1.130 134 S HN -0.021 nan 8.310 nan 0.000 0.501 135 E N 0.484 120.671 120.200 -0.022 0.000 2.118 135 E HA -0.180 4.171 4.350 0.000 0.000 0.195 135 E C 1.366 177.950 176.600 -0.026 0.000 0.992 135 E CA 1.397 57.786 56.400 -0.018 0.000 0.804 135 E CB -0.092 29.599 29.700 -0.014 0.000 0.741 135 E HN 0.796 nan 8.360 nan 0.000 0.458 136 E N -0.408 119.770 120.200 -0.036 0.000 2.435 136 E HA 0.059 4.409 4.350 0.000 0.000 0.195 136 E C 0.838 177.394 176.600 -0.073 0.000 1.029 136 E CA 0.174 56.548 56.400 -0.044 0.000 0.865 136 E CB 0.289 29.964 29.700 -0.040 0.000 0.833 136 E HN 0.376 nan 8.360 nan 0.000 0.510 137 G N 1.122 109.865 108.800 -0.095 0.000 2.697 137 G HA2 -0.225 3.735 3.960 0.000 0.000 0.240 137 G HA3 -0.225 3.735 3.960 0.000 0.000 0.240 137 G C -0.242 174.506 174.900 -0.254 0.000 1.346 137 G CA -0.382 44.610 45.100 -0.179 0.000 0.887 137 G HN 0.430 nan 8.290 nan 0.000 0.569 138 A N -1.221 121.303 122.820 -0.494 0.000 2.320 138 A HA 0.907 5.227 4.320 0.000 0.000 0.334 138 A C 0.240 177.596 177.584 -0.381 0.000 1.147 138 A CA 0.646 52.397 52.037 -0.476 0.000 0.820 138 A CB 1.556 20.152 19.000 -0.673 0.000 1.218 138 A HN 1.560 nan 8.150 nan 0.000 0.482 139 T N 0.657 115.126 114.554 -0.142 0.000 2.824 139 T HA 0.553 4.903 4.350 0.000 0.000 0.282 139 T C -0.831 173.931 174.700 0.104 0.000 0.993 139 T CA -0.188 61.920 62.100 0.013 0.000 0.967 139 T CB 0.711 69.583 68.868 0.008 0.000 0.960 139 T HN 0.738 nan 8.240 nan 0.000 0.441 140 c N 2.197 120.936 118.600 0.231 0.000 2.889 140 c HA 1.011 5.581 4.570 0.000 0.000 0.307 140 c C -0.220 174.017 174.090 0.245 0.000 1.251 140 c CA -0.608 55.885 56.329 0.274 0.000 1.593 140 c CB 1.393 44.140 42.510 0.395 0.000 2.104 140 c HN 1.086 nan 8.230 nan 0.000 0.476 141 A N 0.678 123.645 122.820 0.245 0.000 2.549 141 A HA 0.882 5.202 4.320 0.000 0.000 0.297 141 A C -1.552 176.050 177.584 0.031 0.000 1.061 141 A CA -0.465 51.626 52.037 0.090 0.000 0.690 141 A CB 1.639 20.673 19.000 0.056 0.000 1.287 141 A HN 1.522 nan 8.150 nan 0.000 0.402 142 V N 1.867 121.666 119.914 -0.191 0.000 2.777 142 V HA 0.555 4.676 4.120 0.000 0.000 0.306 142 V C -1.119 174.792 176.094 -0.305 0.000 1.112 142 V CA -0.727 61.375 62.300 -0.330 0.000 0.917 142 V CB 1.932 33.253 31.823 -0.838 0.000 1.018 142 V HN 0.915 nan 8.190 nan 0.000 0.426 143 K N 5.773 126.050 120.400 -0.206 0.000 2.143 143 K HA 0.624 4.944 4.320 0.000 0.000 0.272 143 K C -1.479 174.995 176.600 -0.210 0.000 1.001 143 K CA -0.095 56.141 56.287 -0.085 0.000 0.915 143 K CB 1.462 33.963 32.500 0.001 0.000 1.047 143 K HN 0.552 nan 8.250 nan 0.000 0.458 144 F N 0.350 120.356 119.950 0.093 0.000 2.529 144 F HA 0.600 5.127 4.527 0.000 0.000 0.320 144 F C 0.658 176.576 175.800 0.197 0.000 1.118 144 F CA -0.361 57.747 58.000 0.179 0.000 0.915 144 F CB 2.540 41.704 39.000 0.273 0.000 1.161 144 F HN 0.695 nan 8.300 nan 0.000 0.445 145 G N 0.339 109.374 108.800 0.392 0.000 2.428 145 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 145 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 145 G C -1.577 173.518 174.900 0.325 0.000 1.303 145 G CA -0.890 44.400 45.100 0.316 0.000 0.825 145 G HN 0.573 nan 8.290 nan 0.000 0.484 146 S N -0.389 115.493 115.700 0.304 0.000 2.549 146 S HA 0.107 4.577 4.470 0.000 0.000 0.286 146 S C 0.986 175.819 174.600 0.389 0.000 1.314 146 S CA 0.032 58.445 58.200 0.354 0.000 1.062 146 S CB 0.192 63.626 63.200 0.390 0.000 0.865 146 S HN 0.572 nan 8.310 nan 0.000 0.498 147 W N 4.764 126.165 121.300 0.168 0.000 2.476 147 W HA -0.019 4.641 4.660 0.000 0.000 0.281 147 W C 1.287 177.859 176.519 0.088 0.000 1.230 147 W CA 1.520 58.911 57.345 0.077 0.000 1.287 147 W CB 0.037 29.508 29.460 0.019 0.000 1.108 147 W HN 0.729 nan 8.180 nan 0.000 0.567 148 V N -3.286 116.776 119.914 0.246 0.000 3.604 148 V HA 0.246 4.366 4.120 0.000 0.000 0.277 148 V C -0.481 175.649 176.094 0.059 0.000 1.399 148 V CA -0.087 62.261 62.300 0.080 0.000 1.034 148 V CB -0.840 30.939 31.823 -0.072 0.000 0.824 148 V HN -0.063 nan 8.190 nan 0.000 0.439 149 Y N 2.877 123.330 120.300 0.255 0.000 2.335 149 Y HA 0.686 5.237 4.550 0.000 0.000 0.339 149 Y C 1.149 176.884 175.900 -0.276 0.000 0.987 149 Y CA -0.180 57.957 58.100 0.062 0.000 1.140 149 Y CB 1.524 40.037 38.460 0.089 0.000 1.173 149 Y HN 0.331 nan 8.280 nan 0.000 0.486 150 S N 1.024 116.431 115.700 -0.489 0.000 2.617 150 S HA 0.208 4.679 4.470 0.000 0.000 0.259 150 S C 1.583 175.856 174.600 -0.545 0.000 1.301 150 S CA -0.235 57.267 58.200 -1.164 0.000 0.984 150 S CB 0.881 63.556 63.200 -0.876 0.000 0.954 150 S HN 0.928 nan 8.310 nan 0.000 0.572 151 G N -0.501 107.921 108.800 -0.628 0.000 2.527 151 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 151 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 151 G C 0.785 175.526 174.900 -0.264 0.000 1.117 151 G CA 0.250 45.103 45.100 -0.411 0.000 0.759 151 G HN 0.717 nan 8.290 nan 0.000 0.556 152 F N -0.302 119.576 119.950 -0.120 0.000 2.710 152 F HA 0.218 4.746 4.527 0.000 0.000 0.298 152 F C 2.408 178.181 175.800 -0.044 0.000 1.137 152 F CA 0.302 58.263 58.000 -0.064 0.000 1.444 152 F CB 0.472 39.442 39.000 -0.049 0.000 1.111 152 F HN 0.150 nan 8.300 nan 0.000 0.580 153 E N -0.019 120.237 120.200 0.094 0.000 2.357 153 E HA 0.283 4.633 4.350 0.000 0.000 0.202 153 E C 0.154 176.725 176.600 -0.049 0.000 0.855 153 E CA 0.413 56.842 56.400 0.048 0.000 1.048 153 E CB 0.895 30.692 29.700 0.162 0.000 1.037 153 E HN 0.105 nan 8.360 nan 0.000 0.499 154 I N 1.693 122.246 120.570 -0.029 0.000 2.410 154 I HA 0.263 4.433 4.170 0.000 0.000 0.286 154 I C -1.058 175.055 176.117 -0.007 0.000 1.009 154 I CA -0.860 60.426 61.300 -0.023 0.000 1.111 154 I CB 1.666 39.680 38.000 0.023 0.000 1.262 154 I HN -0.029 nan 8.210 nan 0.000 0.443 155 D N 6.732 127.136 120.400 0.007 0.000 2.193 155 D HA 0.613 5.253 4.640 0.000 0.000 0.249 155 D C -0.939 175.386 176.300 0.042 0.000 1.034 155 D CA -0.076 53.931 54.000 0.012 0.000 0.902 155 D CB 1.418 42.227 40.800 0.015 0.000 1.182 155 D HN 0.280 nan 8.370 nan 0.000 0.436 156 L N 2.514 123.764 121.223 0.045 0.000 2.342 156 L HA 0.592 4.932 4.340 0.000 0.000 0.271 156 L C 0.174 177.077 176.870 0.055 0.000 1.008 156 L CA -0.945 53.935 54.840 0.067 0.000 0.818 156 L CB 1.632 43.744 42.059 0.088 0.000 1.296 156 L HN 0.171 nan 8.230 nan 0.000 0.427 157 K N 0.826 121.261 120.400 0.059 0.000 2.512 157 K HA 0.592 4.912 4.320 0.000 0.000 0.263 157 K C -0.692 175.935 176.600 0.046 0.000 0.966 157 K CA -0.593 55.721 56.287 0.046 0.000 0.851 157 K CB 2.558 35.082 32.500 0.040 0.000 1.395 157 K HN 0.758 nan 8.250 nan 0.000 0.440 158 T N -2.620 111.957 114.554 0.040 0.000 2.950 158 T HA 0.392 4.742 4.350 0.000 0.000 0.288 158 T C 0.289 175.002 174.700 0.023 0.000 1.035 158 T CA -0.590 61.530 62.100 0.034 0.000 1.028 158 T CB 1.335 70.232 68.868 0.047 0.000 1.109 158 T HN 0.280 nan 8.240 nan 0.000 0.514 159 D N 0.201 120.610 120.400 0.015 0.000 2.305 159 D HA 0.147 4.787 4.640 0.000 0.000 0.206 159 D C 0.724 177.032 176.300 0.014 0.000 0.974 159 D CA 0.949 54.956 54.000 0.011 0.000 0.871 159 D CB 0.581 41.384 40.800 0.005 0.000 0.947 159 D HN 0.709 nan 8.370 nan 0.000 0.516 160 T N -0.128 114.437 114.554 0.018 0.000 2.885 160 T HA 0.134 4.485 4.350 0.000 0.000 0.322 160 T C -0.896 173.820 174.700 0.027 0.000 1.387 160 T CA -0.713 61.399 62.100 0.019 0.000 1.041 160 T CB 1.793 70.671 68.868 0.016 0.000 1.287 160 T HN -0.163 nan 8.240 nan 0.000 0.491 161 D N 1.872 122.286 120.400 0.024 0.000 2.328 161 D HA 0.059 4.699 4.640 0.000 0.000 0.226 161 D C 0.106 176.420 176.300 0.023 0.000 1.066 161 D CA 0.157 54.173 54.000 0.027 0.000 0.861 161 D CB 0.259 41.071 40.800 0.021 0.000 0.912 161 D HN 0.342 nan 8.370 nan 0.000 0.521 162 Q N 0.866 120.679 119.800 0.021 0.000 2.290 162 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 162 Q C -0.175 175.838 176.000 0.022 0.000 0.941 162 Q CA -0.806 55.007 55.803 0.016 0.000 0.912 162 Q CB 2.510 31.255 28.738 0.011 0.000 1.244 162 Q HN 0.006 nan 8.270 nan 0.000 0.441 163 V N 2.374 122.298 119.914 0.018 0.000 2.740 163 V HA -0.060 4.060 4.120 0.000 0.000 0.303 163 V C 0.549 176.652 176.094 0.014 0.000 1.054 163 V CA -0.041 62.275 62.300 0.026 0.000 1.106 163 V CB 0.777 32.599 31.823 -0.002 0.000 0.957 163 V HN 0.640 nan 8.190 nan 0.000 0.486 164 D N 3.862 124.269 120.400 0.011 0.000 2.338 164 D HA 0.168 4.809 4.640 0.000 0.000 0.255 164 D C 0.469 176.778 176.300 0.014 0.000 1.237 164 D CA 0.161 54.164 54.000 0.005 0.000 0.883 164 D CB 0.885 41.677 40.800 -0.012 0.000 1.087 164 D HN 0.455 nan 8.370 nan 0.000 0.485 165 L N 2.848 124.090 121.223 0.032 0.000 2.667 165 L HA 0.027 4.367 4.340 0.000 0.000 0.232 165 L C 2.071 179.003 176.870 0.105 0.000 1.138 165 L CA -0.076 54.805 54.840 0.069 0.000 0.921 165 L CB 0.036 42.106 42.059 0.018 0.000 1.180 165 L HN 0.320 nan 8.230 nan 0.000 0.487 166 S N -2.157 113.589 115.700 0.077 0.000 2.515 166 S HA -0.048 4.422 4.470 0.000 0.000 0.231 166 S C 1.495 176.159 174.600 0.106 0.000 0.987 166 S CA 0.657 58.907 58.200 0.083 0.000 0.936 166 S CB 0.004 63.242 63.200 0.064 0.000 0.766 166 S HN 0.249 nan 8.310 nan 0.000 0.528 167 S N 0.277 116.047 115.700 0.117 0.000 2.602 167 S HA 0.350 4.820 4.470 0.000 0.000 0.240 167 S C -0.451 174.238 174.600 0.148 0.000 0.992 167 S CA -0.745 57.532 58.200 0.128 0.000 0.971 167 S CB -0.184 63.095 63.200 0.131 0.000 0.855 167 S HN 0.647 nan 8.310 nan 0.000 0.481 168 Y N 2.351 122.696 120.300 0.076 0.000 2.425 168 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 168 Y C -0.008 175.985 175.900 0.156 0.000 1.157 168 Y CA -0.797 57.364 58.100 0.102 0.000 1.372 168 Y CB 0.207 38.710 38.460 0.071 0.000 1.253 168 Y HN 0.291 nan 8.280 nan 0.000 0.536 169 Y N 6.457 126.386 120.300 -0.618 0.000 2.713 169 Y HA 0.181 4.731 4.550 0.000 0.000 0.341 169 Y C 1.016 176.845 175.900 -0.117 0.000 1.167 169 Y CA -0.407 57.497 58.100 -0.328 0.000 1.503 169 Y CB 0.350 38.594 38.460 -0.361 0.000 1.199 169 Y HN 0.811 nan 8.280 nan 0.000 0.525 170 A N 3.642 126.333 122.820 -0.215 0.000 2.024 170 A HA -0.138 4.182 4.320 0.000 0.000 0.220 170 A C 1.820 179.157 177.584 -0.412 0.000 1.164 170 A CA 1.915 53.836 52.037 -0.195 0.000 0.643 170 A CB -0.370 18.581 19.000 -0.082 0.000 0.806 170 A HN 0.639 nan 8.150 nan 0.000 0.451 171 S N -0.383 114.705 115.700 -1.019 0.000 2.601 171 S HA 0.238 4.709 4.470 0.000 0.000 0.244 171 S C 0.530 174.701 174.600 -0.715 0.000 1.001 171 S CA 0.052 57.785 58.200 -0.777 0.000 0.984 171 S CB -0.092 62.796 63.200 -0.519 0.000 0.842 171 S HN 0.536 nan 8.310 nan 0.000 0.474 172 S N 1.850 117.184 115.700 -0.611 0.000 2.566 172 S HA 0.054 4.524 4.470 0.000 0.000 0.280 172 S C 1.411 175.992 174.600 -0.033 0.000 1.343 172 S CA -0.143 58.035 58.200 -0.037 0.000 1.036 172 S CB 0.408 63.693 63.200 0.141 0.000 0.866 172 S HN 0.224 nan 8.310 nan 0.000 0.526 173 K N 1.918 122.286 120.400 -0.053 0.000 2.360 173 K HA -0.036 4.284 4.320 0.000 0.000 0.201 173 K C -0.354 175.900 176.600 -0.577 0.000 1.046 173 K CA 1.159 57.235 56.287 -0.352 0.000 0.945 173 K CB -0.306 31.877 32.500 -0.529 0.000 0.750 173 K HN 0.641 nan 8.250 nan 0.000 0.464 174 Y N 1.026 121.441 120.300 0.192 0.000 2.409 174 Y HA 0.188 4.738 4.550 0.000 0.000 0.343 174 Y C 0.278 176.331 175.900 0.254 0.000 0.973 174 Y CA -1.525 56.724 58.100 0.247 0.000 1.064 174 Y CB 1.419 40.074 38.460 0.325 0.000 1.207 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.738 123.116 120.200 0.297 0.000 2.214 175 E HA 0.502 4.852 4.350 0.000 0.000 0.274 175 E C -1.092 175.551 176.600 0.071 0.000 0.977 175 E CA -0.809 55.679 56.400 0.147 0.000 0.827 175 E CB 1.536 31.286 29.700 0.083 0.000 1.130 175 E HN 0.365 nan 8.360 nan 0.000 0.394 176 I N 3.921 124.389 120.570 -0.170 0.000 2.352 176 I HA 0.048 4.218 4.170 0.000 0.000 0.290 176 I C 1.056 177.133 176.117 -0.067 0.000 1.036 176 I CA -0.391 60.808 61.300 -0.169 0.000 1.336 176 I CB 0.724 38.469 38.000 -0.424 0.000 1.407 176 I HN 0.776 nan 8.210 nan 0.000 0.497 177 L N 4.380 125.604 121.223 0.001 0.000 2.298 177 L HA 0.086 4.426 4.340 0.000 0.000 0.209 177 L C 0.607 177.471 176.870 -0.010 0.000 1.084 177 L CA 0.505 55.343 54.840 -0.002 0.000 0.816 177 L CB -0.130 41.933 42.059 0.007 0.000 0.967 177 L HN 0.814 nan 8.230 nan 0.000 0.460 178 S N -1.141 114.555 115.700 -0.006 0.000 2.586 178 S HA 0.738 5.209 4.470 0.000 0.000 0.277 178 S C -1.166 173.428 174.600 -0.009 0.000 1.131 178 S CA -0.410 57.784 58.200 -0.011 0.000 0.848 178 S CB 2.049 65.248 63.200 -0.002 0.000 1.091 178 S HN 0.092 nan 8.310 nan 0.000 0.453 179 A N 1.592 124.399 122.820 -0.021 0.000 2.466 179 A HA 0.849 5.169 4.320 0.000 0.000 0.284 179 A C -0.223 177.346 177.584 -0.025 0.000 1.049 179 A CA -0.205 51.814 52.037 -0.031 0.000 0.760 179 A CB 1.074 20.042 19.000 -0.053 0.000 1.274 179 A HN 1.863 nan 8.150 nan 0.000 0.412 180 T N -0.130 114.408 114.554 -0.027 0.000 2.924 180 T HA 0.796 5.146 4.350 0.000 0.000 0.291 180 T C -0.752 173.935 174.700 -0.021 0.000 1.045 180 T CA -0.693 61.399 62.100 -0.013 0.000 1.015 180 T CB 1.679 70.545 68.868 -0.003 0.000 1.103 180 T HN 0.949 nan 8.240 nan 0.000 0.496 181 Q N 0.493 120.301 119.800 0.012 0.000 2.274 181 Q HA 0.630 4.970 4.340 0.000 0.000 0.268 181 Q C -1.599 174.433 176.000 0.053 0.000 1.015 181 Q CA -0.928 54.897 55.803 0.038 0.000 0.775 181 Q CB 1.954 30.769 28.738 0.130 0.000 1.256 181 Q HN 0.643 nan 8.270 nan 0.000 0.442 182 T N 1.744 116.328 114.554 0.050 0.000 2.971 182 T HA 0.367 4.717 4.350 0.000 0.000 0.304 182 T C -0.798 173.932 174.700 0.049 0.000 1.038 182 T CA -0.744 61.380 62.100 0.041 0.000 1.007 182 T CB 1.802 70.684 68.868 0.023 0.000 1.055 182 T HN 0.570 nan 8.240 nan 0.000 0.451 183 R N 2.401 122.929 120.500 0.046 0.000 2.590 183 R HA 0.303 4.644 4.340 0.000 0.000 0.274 183 R C -0.531 175.781 176.300 0.020 0.000 1.061 183 R CA 0.207 56.333 56.100 0.043 0.000 1.081 183 R CB 0.483 30.805 30.300 0.036 0.000 0.984 183 R HN 0.662 nan 8.270 nan 0.000 0.448 184 Q N 1.800 121.605 119.800 0.010 0.000 2.495 184 Q HA 0.423 4.763 4.340 0.000 0.000 0.287 184 Q C -1.460 174.511 176.000 -0.048 0.000 1.078 184 Q CA -1.109 54.682 55.803 -0.019 0.000 0.793 184 Q CB 2.882 31.605 28.738 -0.025 0.000 1.459 184 Q HN 0.352 nan 8.270 nan 0.000 0.422 185 V N 1.876 121.742 119.914 -0.080 0.000 2.459 185 V HA 0.410 4.530 4.120 0.000 0.000 0.295 185 V C -0.514 175.461 176.094 -0.199 0.000 1.029 185 V CA -0.682 61.532 62.300 -0.142 0.000 0.874 185 V CB 1.534 33.276 31.823 -0.134 0.000 0.985 185 V HN 0.613 nan 8.190 nan 0.000 0.438 186 Q N 2.160 121.772 119.800 -0.313 0.000 2.433 186 Q HA 0.614 4.955 4.340 0.000 0.000 0.279 186 Q C -1.379 174.224 176.000 -0.663 0.000 1.105 186 Q CA -0.772 54.755 55.803 -0.460 0.000 0.815 186 Q CB 2.818 31.160 28.738 -0.659 0.000 1.403 186 Q HN 0.837 nan 8.270 nan 0.000 0.435 187 H N -0.422 118.345 119.070 -0.506 0.000 2.572 187 H HA 0.565 5.122 4.556 0.000 0.000 0.359 187 H C -1.030 173.901 175.328 -0.661 0.000 1.134 187 H CA -0.290 55.502 56.048 -0.427 0.000 1.187 187 H CB 1.152 30.798 29.762 -0.193 0.000 1.597 187 H HN 0.380 nan 8.280 nan 0.000 0.524 188 Y N -0.455 119.794 120.300 -0.084 0.000 2.567 188 Y HA 0.163 4.713 4.550 0.000 0.000 0.333 188 Y C 1.571 177.416 175.900 -0.092 0.000 1.106 188 Y CA -0.748 57.248 58.100 -0.174 0.000 1.157 188 Y CB 1.741 39.962 38.460 -0.399 0.000 1.277 188 Y HN 0.743 nan 8.280 nan 0.000 0.490 189 S N -1.270 114.489 115.700 0.098 0.000 2.447 189 S HA -0.176 4.294 4.470 0.000 0.000 0.233 189 S C 1.809 176.428 174.600 0.032 0.000 1.006 189 S CA 1.009 59.238 58.200 0.047 0.000 0.957 189 S CB -1.195 62.031 63.200 0.042 0.000 0.773 189 S HN 0.870 nan 8.310 nan 0.000 0.507 190 C N 0.489 119.799 119.300 0.016 0.000 2.432 190 C HA 0.364 4.824 4.460 0.000 0.000 0.280 190 C C 1.059 176.069 174.990 0.033 0.000 1.353 190 C CA -1.031 57.991 59.018 0.006 0.000 1.766 190 C CB -2.008 25.711 27.740 -0.035 0.000 1.924 190 C HN 0.639 nan 8.230 nan 0.000 0.509 191 C N 0.318 119.653 119.300 0.059 0.000 2.985 191 C HA 0.507 4.968 4.460 0.000 0.000 0.314 191 C C -1.357 173.724 174.990 0.152 0.000 1.215 191 C CA -0.548 58.538 59.018 0.113 0.000 1.414 191 C CB 1.683 29.522 27.740 0.164 0.000 1.842 191 C HN 0.295 nan 8.230 nan 0.000 0.477 192 P HA 0.037 nan 4.420 nan 0.000 0.231 192 P C 0.035 177.504 177.300 0.283 0.000 1.168 192 P CA 0.899 64.104 63.100 0.175 0.000 0.779 192 P CB 0.472 32.249 31.700 0.129 0.000 0.844 193 E N 2.267 122.626 120.200 0.266 0.000 2.354 193 E HA 0.207 4.557 4.350 0.000 0.000 0.269 193 E C -2.135 174.458 176.600 -0.013 0.000 1.036 193 E CA -2.021 54.465 56.400 0.143 0.000 0.876 193 E CB -0.208 29.540 29.700 0.079 0.000 1.009 193 E HN 0.268 nan 8.360 nan 0.000 0.416 194 P HA 0.101 nan 4.420 nan 0.000 0.278 194 P C -1.218 175.787 177.300 -0.491 0.000 1.238 194 P CA -0.097 62.600 63.100 -0.672 0.000 0.794 194 P CB 0.467 31.778 31.700 -0.649 0.000 0.955 195 Y N 1.050 121.087 120.300 -0.439 0.000 2.446 195 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 195 Y C 0.499 176.286 175.900 -0.188 0.000 0.984 195 Y CA -1.043 56.930 58.100 -0.213 0.000 1.058 195 Y CB 1.752 40.195 38.460 -0.028 0.000 1.220 195 Y HN 0.124 nan 8.280 nan 0.000 0.455 196 I N 2.710 123.279 120.570 -0.002 0.000 2.460 196 I HA 0.302 4.472 4.170 0.000 0.000 0.298 196 I C -0.638 175.528 176.117 0.081 0.000 0.989 196 I CA -0.904 60.393 61.300 -0.005 0.000 1.173 196 I CB 1.278 39.266 38.000 -0.020 0.000 1.338 196 I HN 0.719 nan 8.210 nan 0.000 0.456 197 D N 3.873 124.314 120.400 0.069 0.000 2.523 197 D HA 0.594 5.235 4.640 0.000 0.000 0.236 197 D C -1.287 175.089 176.300 0.128 0.000 1.094 197 D CA -0.625 53.450 54.000 0.124 0.000 0.942 197 D CB 2.084 42.944 40.800 0.100 0.000 1.447 197 D HN 0.115 nan 8.370 nan 0.000 0.479 198 V N 1.299 121.337 119.914 0.206 0.000 2.384 198 V HA 0.395 4.515 4.120 0.000 0.000 0.287 198 V C -0.477 175.740 176.094 0.205 0.000 1.020 198 V CA -0.840 61.583 62.300 0.205 0.000 0.850 198 V CB 1.012 32.998 31.823 0.271 0.000 0.987 198 V HN 0.619 nan 8.190 nan 0.000 0.436 199 N N 4.090 122.851 118.700 0.102 0.000 2.414 199 N HA 0.363 5.103 4.740 0.000 0.000 0.256 199 N C -0.900 174.600 175.510 -0.016 0.000 1.029 199 N CA -0.387 52.689 53.050 0.043 0.000 0.948 199 N CB 1.216 39.713 38.487 0.017 0.000 1.102 199 N HN 0.567 nan 8.380 nan 0.000 0.496 200 L N 5.234 126.403 121.223 -0.090 0.000 2.257 200 L HA 0.529 4.869 4.340 0.000 0.000 0.290 200 L C -1.264 175.517 176.870 -0.148 0.000 1.044 200 L CA -0.483 54.219 54.840 -0.229 0.000 0.810 200 L CB 0.922 42.696 42.059 -0.475 0.000 1.193 200 L HN 0.274 nan 8.230 nan 0.000 0.425 201 V N 6.094 125.955 119.914 -0.088 0.000 2.448 201 V HA 0.604 4.724 4.120 0.000 0.000 0.295 201 V C -0.489 175.602 176.094 -0.004 0.000 1.025 201 V CA -0.614 61.673 62.300 -0.022 0.000 0.859 201 V CB 1.882 33.706 31.823 0.002 0.000 0.988 201 V HN 0.531 nan 8.190 nan 0.000 0.431 202 V N 5.131 125.082 119.914 0.061 0.000 2.531 202 V HA 0.507 4.628 4.120 0.000 0.000 0.301 202 V C -0.317 175.922 176.094 0.242 0.000 1.034 202 V CA -0.972 61.392 62.300 0.106 0.000 0.865 202 V CB 2.094 33.962 31.823 0.074 0.000 0.995 202 V HN 0.806 nan 8.190 nan 0.000 0.424 203 K N 5.160 125.672 120.400 0.187 0.000 2.274 203 K HA 0.767 5.087 4.320 0.000 0.000 0.262 203 K C -1.132 175.599 176.600 0.219 0.000 0.961 203 K CA -0.327 56.049 56.287 0.148 0.000 0.833 203 K CB 1.848 34.370 32.500 0.038 0.000 1.102 203 K HN 0.652 nan 8.250 nan 0.000 0.436 204 F N -0.061 119.885 119.950 -0.007 0.000 2.662 204 F HA 0.682 5.210 4.527 0.001 0.000 0.312 204 F C -0.982 174.856 175.800 0.062 0.000 1.113 204 F CA -1.373 56.637 58.000 0.015 0.000 0.951 204 F CB 1.443 40.454 39.000 0.018 0.000 1.344 204 F HN 0.450 nan 8.300 nan 0.000 0.462 205 R N -0.167 120.457 120.500 0.207 0.000 2.710 205 R HA 0.432 4.772 4.340 0.000 0.000 0.270 205 R C -1.788 174.691 176.300 0.297 0.000 1.021 205 R CA -1.031 55.151 56.100 0.137 0.000 0.889 205 R CB 1.658 31.973 30.300 0.025 0.000 1.243 205 R HN 0.757 nan 8.270 nan 0.000 0.464 206 E N 2.065 122.403 120.200 0.230 0.000 2.480 206 E HA -0.017 4.333 4.350 0.000 0.000 0.258 206 E C -0.124 176.487 176.600 0.019 0.000 0.984 206 E CA 0.120 56.562 56.400 0.070 0.000 0.930 206 E CB 0.846 30.563 29.700 0.028 0.000 0.936 206 E HN 0.265 nan 8.360 nan 0.000 0.466 207 R N 0.000 120.480 120.500 -0.033 0.000 2.786 207 R HA 0.000 4.340 4.340 0.000 0.000 0.208 207 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 207 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535