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 1wpb_1_K DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 3 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 3 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 4 E N 2.851 123.037 120.200 -0.024 0.000 2.493 4 E HA 0.126 4.476 4.350 0.000 0.000 0.255 4 E C -0.277 176.311 176.600 -0.020 0.000 0.999 4 E CA 0.037 56.424 56.400 -0.021 0.000 0.934 4 E CB 0.730 30.414 29.700 -0.025 0.000 0.940 4 E HN 0.088 nan 8.360 nan 0.000 0.473 5 S N 3.117 118.814 115.700 -0.004 0.000 2.568 5 S HA -0.054 4.416 4.470 0.000 0.000 0.282 5 S C 1.503 176.106 174.600 0.006 0.000 1.338 5 S CA 0.170 58.376 58.200 0.010 0.000 1.045 5 S CB 0.962 64.173 63.200 0.018 0.000 0.873 5 S HN 0.729 nan 8.310 nan 0.000 0.516 6 T N 3.612 118.177 114.554 0.019 0.000 2.760 6 T HA -0.235 4.115 4.350 0.000 0.000 0.269 6 T C 1.758 176.473 174.700 0.024 0.000 1.047 6 T CA 1.952 64.065 62.100 0.023 0.000 1.139 6 T CB -0.544 68.359 68.868 0.060 0.000 0.855 6 T HN 0.706 nan 8.240 nan 0.000 0.471 7 M N 0.873 120.490 119.600 0.028 0.000 2.279 7 M HA -0.006 4.474 4.480 0.000 0.000 0.264 7 M C 2.111 178.420 176.300 0.016 0.000 1.062 7 M CA 1.317 56.634 55.300 0.027 0.000 1.099 7 M CB -0.276 32.342 32.600 0.029 0.000 1.394 7 M HN 0.283 nan 8.290 nan 0.000 0.426 8 E N 0.808 121.014 120.200 0.009 0.000 2.502 8 E HA 0.023 4.373 4.350 0.000 0.000 0.194 8 E C 0.661 177.260 176.600 -0.003 0.000 1.062 8 E CA 0.080 56.481 56.400 0.002 0.000 0.867 8 E CB -0.255 29.443 29.700 -0.002 0.000 0.888 8 E HN 0.618 nan 8.360 nan 0.000 0.510 9 M N 0.850 120.449 119.600 -0.002 0.000 2.245 9 M HA 0.129 4.609 4.480 0.000 0.000 0.330 9 M C 0.601 176.897 176.300 -0.006 0.000 1.098 9 M CA -0.090 55.205 55.300 -0.008 0.000 1.172 9 M CB 0.374 32.970 32.600 -0.007 0.000 1.467 9 M HN -0.219 nan 8.290 nan 0.000 0.454 10 T N -0.554 113.994 114.554 -0.010 0.000 2.849 10 T HA 0.247 4.597 4.350 0.000 0.000 0.284 10 T C 0.819 175.515 174.700 -0.007 0.000 1.004 10 T CA -0.585 61.510 62.100 -0.009 0.000 1.021 10 T CB 0.588 69.450 68.868 -0.011 0.000 1.013 10 T HN 0.772 nan 8.240 nan 0.000 0.527 11 N N 0.757 119.453 118.700 -0.006 0.000 2.223 11 N HA -0.045 4.695 4.740 0.000 0.000 0.185 11 N C 2.186 177.691 175.510 -0.008 0.000 1.016 11 N CA 1.435 54.482 53.050 -0.006 0.000 0.863 11 N CB -1.012 37.471 38.487 -0.006 0.000 0.983 11 N HN 0.827 nan 8.380 nan 0.000 0.429 12 A N 1.004 123.818 122.820 -0.011 0.000 1.908 12 A HA -0.199 4.121 4.320 0.000 0.000 0.218 12 A C 2.130 179.704 177.584 -0.016 0.000 1.181 12 A CA 1.420 53.449 52.037 -0.014 0.000 0.627 12 A CB -0.550 18.440 19.000 -0.015 0.000 0.818 12 A HN 0.372 nan 8.150 nan 0.000 0.445 13 Q N -0.877 118.914 119.800 -0.016 0.000 2.119 13 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 13 Q C 2.316 178.311 176.000 -0.009 0.000 0.972 13 Q CA 1.021 56.812 55.803 -0.019 0.000 0.847 13 Q CB -0.165 28.560 28.738 -0.023 0.000 0.903 13 Q HN 0.521 nan 8.270 nan 0.000 0.433 14 R N 0.433 120.933 120.500 -0.000 0.000 2.091 14 R HA -0.160 4.180 4.340 0.000 0.000 0.238 14 R C 2.256 178.563 176.300 0.012 0.000 1.136 14 R CA 1.017 57.125 56.100 0.013 0.000 0.959 14 R CB -0.694 29.610 30.300 0.007 0.000 0.856 14 R HN 0.232 nan 8.270 nan 0.000 0.437 15 L N 1.164 122.386 121.223 -0.001 0.000 2.056 15 L HA -0.043 4.297 4.340 0.000 0.000 0.207 15 L C 2.201 179.062 176.870 -0.015 0.000 1.078 15 L CA 1.356 56.193 54.840 -0.004 0.000 0.749 15 L CB -0.375 41.679 42.059 -0.009 0.000 0.901 15 L HN 0.053 nan 8.230 nan 0.000 0.433 16 I N -1.064 119.491 120.570 -0.026 0.000 2.163 16 I HA -0.356 3.814 4.170 0.000 0.000 0.243 16 I C 2.382 178.454 176.117 -0.075 0.000 1.085 16 I CA 1.492 62.763 61.300 -0.048 0.000 1.347 16 I CB -0.344 37.627 38.000 -0.050 0.000 1.044 16 I HN 0.259 nan 8.210 nan 0.000 0.408 17 L N -0.289 120.901 121.223 -0.056 0.000 2.056 17 L HA -0.220 4.120 4.340 0.000 0.000 0.207 17 L C 2.770 179.608 176.870 -0.054 0.000 1.078 17 L CA 1.487 56.275 54.840 -0.086 0.000 0.749 17 L CB -0.528 41.553 42.059 0.038 0.000 0.901 17 L HN 0.249 nan 8.230 nan 0.000 0.433 18 S N 0.092 115.824 115.700 0.053 0.000 2.370 18 S HA -0.194 4.276 4.470 0.000 0.000 0.226 18 S C 1.865 176.491 174.600 0.043 0.000 1.033 18 S CA 1.700 59.964 58.200 0.107 0.000 1.011 18 S CB -0.237 63.001 63.200 0.063 0.000 0.852 18 S HN 0.432 nan 8.310 nan 0.000 0.457 19 N N 1.296 119.985 118.700 -0.019 0.000 2.166 19 N HA -0.060 4.680 4.740 0.000 0.000 0.186 19 N C 1.929 177.381 175.510 -0.097 0.000 1.019 19 N CA 1.214 54.239 53.050 -0.042 0.000 0.856 19 N CB -0.556 37.903 38.487 -0.047 0.000 0.993 19 N HN 0.627 nan 8.380 nan 0.000 0.426 20 Q N -0.515 119.171 119.800 -0.190 0.000 2.050 20 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 20 Q C 1.567 177.354 176.000 -0.356 0.000 0.980 20 Q CA 1.283 56.897 55.803 -0.314 0.000 0.840 20 Q CB -0.246 28.224 28.738 -0.446 0.000 0.898 20 Q HN 0.468 nan 8.270 nan 0.000 0.424 21 Y N 0.977 121.237 120.300 -0.067 0.000 2.293 21 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 21 Y C 2.097 177.960 175.900 -0.062 0.000 1.137 21 Y CA 0.903 58.962 58.100 -0.069 0.000 1.202 21 Y CB -0.132 38.352 38.460 0.039 0.000 0.990 21 Y HN 0.006 nan 8.280 nan 0.000 0.537 22 K N -0.425 120.020 120.400 0.075 0.000 2.057 22 K HA -0.181 4.139 4.320 0.000 0.000 0.207 22 K C 2.066 178.659 176.600 -0.012 0.000 1.049 22 K CA 1.744 58.056 56.287 0.042 0.000 0.931 22 K CB -0.277 32.240 32.500 0.028 0.000 0.714 22 K HN 0.315 nan 8.250 nan 0.000 0.440 23 M N 0.038 119.599 119.600 -0.066 0.000 2.175 23 M HA -0.126 4.354 4.480 0.000 0.000 0.264 23 M C 2.238 178.460 176.300 -0.129 0.000 1.063 23 M CA 1.557 56.805 55.300 -0.086 0.000 1.119 23 M CB -0.232 32.308 32.600 -0.101 0.000 1.377 23 M HN 0.171 nan 8.290 nan 0.000 0.415 24 M N -0.699 118.753 119.600 -0.247 0.000 2.159 24 M HA -0.155 4.325 4.480 0.000 0.000 0.263 24 M C 2.002 178.119 176.300 -0.305 0.000 1.063 24 M CA 1.558 56.574 55.300 -0.473 0.000 1.110 24 M CB -0.583 31.420 32.600 -0.995 0.000 1.374 24 M HN 0.232 nan 8.290 nan 0.000 0.411 25 T N 0.497 115.012 114.554 -0.065 0.000 2.821 25 T HA -0.086 4.264 4.350 0.000 0.000 0.267 25 T C 1.722 176.476 174.700 0.089 0.000 1.046 25 T CA 1.249 63.451 62.100 0.171 0.000 1.139 25 T CB -0.157 68.826 68.868 0.192 0.000 0.871 25 T HN 0.379 nan 8.240 nan 0.000 0.454 26 M N 0.349 119.966 119.600 0.029 0.000 2.175 26 M HA 0.074 4.554 4.480 0.000 0.000 0.264 26 M C 2.008 178.320 176.300 0.021 0.000 1.063 26 M CA 1.440 56.754 55.300 0.022 0.000 1.119 26 M CB -0.416 32.185 32.600 0.003 0.000 1.377 26 M HN 0.164 nan 8.290 nan 0.000 0.415 27 L N -0.941 120.283 121.223 0.002 0.000 2.270 27 L HA -0.031 4.309 4.340 0.000 0.000 0.210 27 L C 0.549 177.444 176.870 0.043 0.000 1.104 27 L CA 0.502 55.346 54.840 0.006 0.000 0.804 27 L CB 0.005 42.048 42.059 -0.026 0.000 0.937 27 L HN 0.193 nan 8.230 nan 0.000 0.450 28 D N -0.777 119.677 120.400 0.090 0.000 2.772 28 D HA 0.122 4.762 4.640 0.000 0.000 0.326 28 D C -1.702 174.720 176.300 0.204 0.000 1.207 28 D CA -1.729 52.368 54.000 0.161 0.000 0.777 28 D CB 0.660 41.605 40.800 0.242 0.000 1.169 28 D HN -0.122 nan 8.370 nan 0.000 0.506 29 P HA -0.156 nan 4.420 nan 0.000 0.219 29 P C 1.312 178.661 177.300 0.082 0.000 1.146 29 P CA 0.824 63.989 63.100 0.109 0.000 0.808 29 P CB 0.221 31.961 31.700 0.067 0.000 0.779 30 A N 0.154 123.014 122.820 0.067 0.000 2.019 30 A HA -0.148 4.172 4.320 0.000 0.000 0.219 30 A C 1.852 179.431 177.584 -0.008 0.000 1.164 30 A CA 1.344 53.399 52.037 0.030 0.000 0.644 30 A CB -0.975 18.041 19.000 0.026 0.000 0.805 30 A HN 0.175 nan 8.150 nan 0.000 0.449 31 N N -0.340 118.351 118.700 -0.014 0.000 2.320 31 N HA 0.302 5.042 4.740 0.000 0.000 0.237 31 N C 1.314 176.617 175.510 -0.344 0.000 1.129 31 N CA 0.682 53.592 53.050 -0.234 0.000 0.854 31 N CB 0.374 38.625 38.487 -0.394 0.000 1.083 31 N HN 0.426 nan 8.380 nan 0.000 0.504 32 A N 0.941 123.730 122.820 -0.052 0.000 1.948 32 A HA -0.189 4.131 4.320 0.000 0.000 0.220 32 A C 2.038 179.599 177.584 -0.039 0.000 1.177 32 A CA 1.367 53.431 52.037 0.045 0.000 0.636 32 A CB -0.055 18.984 19.000 0.064 0.000 0.815 32 A HN 0.101 nan 8.150 nan 0.000 0.449 33 E N -0.587 119.557 120.200 -0.094 0.000 2.106 33 E HA -0.156 4.194 4.350 0.000 0.000 0.192 33 E C 2.121 178.642 176.600 -0.133 0.000 0.984 33 E CA 1.150 57.500 56.400 -0.084 0.000 0.806 33 E CB -0.412 29.248 29.700 -0.066 0.000 0.750 33 E HN 0.755 nan 8.360 nan 0.000 0.458 34 R N -0.082 120.268 120.500 -0.251 0.000 2.073 34 R HA -0.170 4.170 4.340 0.000 0.000 0.234 34 R C 2.046 178.199 176.300 -0.244 0.000 1.134 34 R CA 1.368 57.292 56.100 -0.292 0.000 0.952 34 R CB -0.275 29.771 30.300 -0.424 0.000 0.850 34 R HN 0.155 nan 8.270 nan 0.000 0.433 35 Y N 0.198 120.485 120.300 -0.022 0.000 2.263 35 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 35 Y C 2.479 178.321 175.900 -0.096 0.000 1.130 35 Y CA 1.212 59.297 58.100 -0.024 0.000 1.179 35 Y CB -0.653 37.891 38.460 0.140 0.000 0.998 35 Y HN 0.086 nan 8.280 nan 0.000 0.532 36 R N 1.385 121.931 120.500 0.076 0.000 2.096 36 R HA -0.134 4.206 4.340 0.000 0.000 0.235 36 R C 2.351 178.629 176.300 -0.037 0.000 1.127 36 R CA 1.581 57.698 56.100 0.029 0.000 0.968 36 R CB -0.458 29.859 30.300 0.028 0.000 0.861 36 R HN 0.336 nan 8.270 nan 0.000 0.440 37 R N 0.053 120.514 120.500 -0.065 0.000 2.083 37 R HA -0.113 4.227 4.340 0.000 0.000 0.237 37 R C 2.098 178.324 176.300 -0.123 0.000 1.137 37 R CA 1.922 57.980 56.100 -0.070 0.000 0.951 37 R CB -0.439 29.822 30.300 -0.066 0.000 0.851 37 R HN 0.332 nan 8.270 nan 0.000 0.434 38 L N 0.634 121.705 121.223 -0.254 0.000 2.046 38 L HA -0.189 4.151 4.340 0.000 0.000 0.208 38 L C 2.950 179.596 176.870 -0.373 0.000 1.077 38 L CA 1.612 56.189 54.840 -0.438 0.000 0.747 38 L CB -0.554 40.949 42.059 -0.927 0.000 0.896 38 L HN 0.422 nan 8.230 nan 0.000 0.432 39 Q N -0.379 119.245 119.800 -0.293 0.000 2.096 39 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 39 Q C 2.057 178.024 176.000 -0.055 0.000 0.982 39 Q CA 2.253 58.036 55.803 -0.034 0.000 0.850 39 Q CB -0.008 28.769 28.738 0.065 0.000 0.901 39 Q HN 0.453 nan 8.270 nan 0.000 0.422 40 T N 1.112 115.616 114.554 -0.082 0.000 2.746 40 T HA -0.124 4.226 4.350 0.000 0.000 0.267 40 T C 1.802 176.370 174.700 -0.219 0.000 1.039 40 T CA 1.358 63.385 62.100 -0.120 0.000 1.142 40 T CB -0.179 68.650 68.868 -0.065 0.000 0.866 40 T HN 0.270 nan 8.240 nan 0.000 0.444 41 I N 0.734 121.226 120.570 -0.129 0.000 2.226 41 I HA -0.153 4.017 4.170 0.000 0.000 0.245 41 I C 2.143 178.198 176.117 -0.103 0.000 1.100 41 I CA 0.922 62.170 61.300 -0.087 0.000 1.374 41 I CB -0.291 37.723 38.000 0.024 0.000 1.057 41 I HN 0.200 nan 8.210 nan 0.000 0.413 42 I N 0.558 121.095 120.570 -0.055 0.000 2.202 42 I HA -0.226 3.944 4.170 0.000 0.000 0.242 42 I C 2.455 178.542 176.117 -0.049 0.000 1.091 42 I CA 1.659 62.955 61.300 -0.006 0.000 1.368 42 I CB -1.314 36.739 38.000 0.088 0.000 1.058 42 I HN 0.315 nan 8.210 nan 0.000 0.410 43 E N 0.654 120.808 120.200 -0.076 0.000 2.077 43 E HA -0.178 4.172 4.350 0.000 0.000 0.193 43 E C 2.155 178.669 176.600 -0.143 0.000 0.989 43 E CA 1.029 57.378 56.400 -0.085 0.000 0.800 43 E CB -0.078 29.577 29.700 -0.075 0.000 0.746 43 E HN 0.448 nan 8.360 nan 0.000 0.452 44 R N -0.352 119.977 120.500 -0.285 0.000 2.297 44 R HA 0.078 4.418 4.340 0.000 0.000 0.197 44 R C 0.841 176.981 176.300 -0.267 0.000 0.943 44 R CA 0.466 56.336 56.100 -0.383 0.000 1.038 44 R CB 0.403 30.197 30.300 -0.844 0.000 0.957 44 R HN 0.186 nan 8.270 nan 0.000 0.484 45 G N 1.608 110.307 108.800 -0.169 0.000 2.314 45 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 45 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 45 G C -0.556 174.398 174.900 0.090 0.000 1.059 45 G CA -0.167 44.917 45.100 -0.026 0.000 0.982 45 G HN 0.257 nan 8.290 nan 0.000 0.505 46 Y N 0.651 120.956 120.300 0.008 0.000 2.674 46 Y HA 0.359 4.909 4.550 0.000 0.000 0.354 46 Y C 1.869 177.773 175.900 0.007 0.000 1.089 46 Y CA -0.412 57.691 58.100 0.004 0.000 1.444 46 Y CB 0.532 38.992 38.460 -0.001 0.000 1.187 46 Y HN 0.161 nan 8.280 nan 0.000 0.523 47 G N 3.055 111.953 108.800 0.163 0.000 2.422 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 47 G C 1.616 176.554 174.900 0.063 0.000 1.146 47 G CA 0.553 45.707 45.100 0.090 0.000 0.769 47 G HN 0.605 nan 8.290 nan 0.000 0.547 48 L N 0.417 121.666 121.223 0.043 0.000 1.994 48 L HA -0.035 4.305 4.340 0.000 0.000 0.208 48 L C 2.802 179.691 176.870 0.033 0.000 1.071 48 L CA 2.112 56.964 54.840 0.019 0.000 0.745 48 L CB -0.744 41.306 42.059 -0.016 0.000 0.892 48 L HN 0.173 nan 8.230 nan 0.000 0.431 49 Q N -1.044 118.787 119.800 0.053 0.000 2.170 49 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 49 Q C 2.193 178.235 176.000 0.070 0.000 0.976 49 Q CA 2.051 57.891 55.803 0.062 0.000 0.858 49 Q CB -0.390 28.402 28.738 0.091 0.000 0.907 49 Q HN 0.525 nan 8.270 nan 0.000 0.433 50 M N -0.394 119.256 119.600 0.084 0.000 2.117 50 M HA -0.198 4.282 4.480 0.000 0.000 0.262 50 M C 2.221 178.565 176.300 0.074 0.000 1.065 50 M CA 1.449 56.797 55.300 0.080 0.000 1.114 50 M CB -0.208 32.437 32.600 0.075 0.000 1.361 50 M HN 0.146 nan 8.290 nan 0.000 0.408 51 R N 0.889 121.424 120.500 0.057 0.000 2.091 51 R HA -0.194 4.146 4.340 0.000 0.000 0.238 51 R C 1.666 177.994 176.300 0.047 0.000 1.136 51 R CA 1.969 58.098 56.100 0.048 0.000 0.959 51 R CB -0.257 30.062 30.300 0.031 0.000 0.856 51 R HN 0.454 nan 8.270 nan 0.000 0.437 52 E N 0.574 120.797 120.200 0.038 0.000 2.118 52 E HA -0.194 4.156 4.350 0.000 0.000 0.195 52 E C 2.144 178.765 176.600 0.035 0.000 0.992 52 E CA 1.370 57.785 56.400 0.025 0.000 0.804 52 E CB -0.124 29.584 29.700 0.014 0.000 0.741 52 E HN 0.376 nan 8.360 nan 0.000 0.458 53 L N 1.228 122.494 121.223 0.070 0.000 2.042 53 L HA -0.236 4.104 4.340 0.000 0.000 0.210 53 L C 2.016 179.004 176.870 0.196 0.000 1.076 53 L CA 1.052 55.968 54.840 0.126 0.000 0.749 53 L CB -0.427 41.737 42.059 0.175 0.000 0.893 53 L HN 0.101 nan 8.230 nan 0.000 0.432 54 D N -0.130 120.377 120.400 0.177 0.000 2.158 54 D HA -0.176 4.464 4.640 0.000 0.000 0.197 54 D C 2.250 178.648 176.300 0.164 0.000 0.995 54 D CA 1.037 55.161 54.000 0.206 0.000 0.846 54 D CB -0.173 40.694 40.800 0.111 0.000 0.941 54 D HN 0.167 nan 8.370 nan 0.000 0.456 55 R N 0.729 121.267 120.500 0.063 0.000 2.280 55 R HA 0.015 4.355 4.340 0.000 0.000 0.207 55 R C 1.737 177.993 176.300 -0.072 0.000 1.043 55 R CA 0.229 56.331 56.100 0.003 0.000 1.006 55 R CB -0.293 30.002 30.300 -0.008 0.000 0.885 55 R HN 0.461 nan 8.270 nan 0.000 0.467 56 E N -0.415 119.684 120.200 -0.168 0.000 2.418 56 E HA -0.034 4.316 4.350 0.000 0.000 0.197 56 E C -0.477 175.732 176.600 -0.651 0.000 1.026 56 E CA 0.447 56.590 56.400 -0.428 0.000 0.862 56 E CB 0.072 29.420 29.700 -0.586 0.000 0.799 56 E HN 0.079 nan 8.360 nan 0.000 0.518 57 F N 0.447 120.396 119.950 -0.002 0.000 2.411 57 F HA 0.446 4.973 4.527 0.000 0.000 0.352 57 F C 0.912 176.699 175.800 -0.021 0.000 1.123 57 F CA -0.826 57.169 58.000 -0.009 0.000 1.044 57 F CB 1.666 40.664 39.000 -0.004 0.000 1.135 57 F HN -0.219 nan 8.300 nan 0.000 0.461 58 G N 1.927 110.785 108.800 0.096 0.000 2.753 58 G HA2 0.714 4.674 3.960 0.000 0.000 0.285 58 G HA3 0.714 4.674 3.960 0.000 0.000 0.285 58 G C -1.356 173.562 174.900 0.031 0.000 1.344 58 G CA -0.682 44.438 45.100 0.033 0.000 1.050 58 G HN 0.575 nan 8.290 nan 0.000 0.532 59 E N -1.880 118.313 120.200 -0.013 0.000 2.343 59 E HA 0.576 4.926 4.350 0.000 0.000 0.278 59 E C -1.786 174.777 176.600 -0.061 0.000 0.910 59 E CA -0.865 55.518 56.400 -0.028 0.000 0.757 59 E CB 2.132 31.819 29.700 -0.022 0.000 1.218 59 E HN 0.478 nan 8.360 nan 0.000 0.435 60 L N 1.978 123.150 121.223 -0.084 0.000 2.504 60 L HA 0.449 4.789 4.340 0.000 0.000 0.265 60 L C -1.055 175.737 176.870 -0.129 0.000 0.975 60 L CA -0.467 54.298 54.840 -0.124 0.000 0.864 60 L CB 1.400 43.339 42.059 -0.200 0.000 1.212 60 L HN 0.619 nan 8.230 nan 0.000 0.416 61 K N 2.466 122.811 120.400 -0.092 0.000 2.414 61 K HA -0.001 4.319 4.320 0.000 0.000 0.272 61 K C 1.043 177.596 176.600 -0.079 0.000 0.993 61 K CA 0.367 56.614 56.287 -0.066 0.000 0.964 61 K CB 0.810 33.288 32.500 -0.038 0.000 0.925 61 K HN 0.720 nan 8.250 nan 0.000 0.487 62 E N 2.317 122.488 120.200 -0.050 0.000 2.097 62 E HA -0.294 4.056 4.350 0.000 0.000 0.196 62 E C 0.947 177.537 176.600 -0.016 0.000 1.000 62 E CA 1.466 57.846 56.400 -0.033 0.000 0.804 62 E CB 0.264 29.960 29.700 -0.005 0.000 0.740 62 E HN 0.460 nan 8.360 nan 0.000 0.454 63 E N -0.143 120.057 120.200 0.002 0.000 2.106 63 E HA -0.116 4.234 4.350 0.000 0.000 0.192 63 E C 2.157 178.788 176.600 0.052 0.000 0.984 63 E CA 1.464 57.883 56.400 0.033 0.000 0.806 63 E CB -0.365 29.361 29.700 0.044 0.000 0.750 63 E HN 0.335 nan 8.360 nan 0.000 0.458 64 T N 0.743 115.307 114.554 0.017 0.000 2.777 64 T HA -0.139 4.211 4.350 0.000 0.000 0.266 64 T C 2.196 176.869 174.700 -0.046 0.000 1.040 64 T CA 1.220 63.331 62.100 0.017 0.000 1.141 64 T CB -0.526 68.286 68.868 -0.094 0.000 0.868 64 T HN 0.224 nan 8.240 nan 0.000 0.444 65 C N 1.542 120.729 119.300 -0.189 0.000 2.398 65 C HA -0.099 4.361 4.460 0.000 0.000 0.276 65 C C 2.900 177.939 174.990 0.083 0.000 1.222 65 C CA 0.694 59.532 59.018 -0.300 0.000 1.746 65 C CB -1.029 26.513 27.740 -0.330 0.000 2.039 65 C HN 0.543 nan 8.230 nan 0.000 0.470 66 R N -0.046 120.505 120.500 0.085 0.000 2.096 66 R HA -0.111 4.229 4.340 0.000 0.000 0.235 66 R C 2.164 178.551 176.300 0.145 0.000 1.127 66 R CA 1.780 57.959 56.100 0.131 0.000 0.968 66 R CB -0.684 29.674 30.300 0.096 0.000 0.861 66 R HN 0.552 nan 8.270 nan 0.000 0.440 67 T N 1.313 115.950 114.554 0.139 0.000 2.777 67 T HA -0.054 4.296 4.350 0.000 0.000 0.266 67 T C 1.892 176.670 174.700 0.130 0.000 1.040 67 T CA 1.030 63.209 62.100 0.132 0.000 1.141 67 T CB -0.094 68.867 68.868 0.155 0.000 0.868 67 T HN 0.130 nan 8.240 nan 0.000 0.444 68 I N 0.618 121.309 120.570 0.202 0.000 2.179 68 I HA -0.150 4.020 4.170 0.000 0.000 0.242 68 I C 2.228 178.431 176.117 0.143 0.000 1.088 68 I CA 1.341 62.799 61.300 0.263 0.000 1.357 68 I CB -0.384 37.837 38.000 0.368 0.000 1.051 68 I HN 0.210 nan 8.210 nan 0.000 0.409 69 I N 0.529 121.214 120.570 0.193 0.000 2.208 69 I HA -0.333 3.837 4.170 0.000 0.000 0.245 69 I C 2.231 178.401 176.117 0.088 0.000 1.097 69 I CA 1.574 62.964 61.300 0.150 0.000 1.363 69 I CB -0.437 37.696 38.000 0.221 0.000 1.051 69 I HN 0.258 nan 8.210 nan 0.000 0.413 70 D N 1.079 121.559 120.400 0.133 0.000 2.149 70 D HA -0.174 4.466 4.640 0.000 0.000 0.198 70 D C 2.095 178.408 176.300 0.022 0.000 0.990 70 D CA 1.376 55.489 54.000 0.188 0.000 0.839 70 D CB -0.065 40.899 40.800 0.273 0.000 0.948 70 D HN 0.294 nan 8.370 nan 0.000 0.460 71 I N -0.263 120.241 120.570 -0.110 0.000 2.226 71 I HA -0.264 3.906 4.170 0.000 0.000 0.245 71 I C 2.485 178.321 176.117 -0.467 0.000 1.100 71 I CA 0.832 61.947 61.300 -0.308 0.000 1.374 71 I CB -0.174 37.589 38.000 -0.394 0.000 1.057 71 I HN 0.064 nan 8.210 nan 0.000 0.413 72 M N -0.279 118.946 119.600 -0.625 0.000 2.117 72 M HA -0.216 4.264 4.480 0.000 0.000 0.262 72 M C 2.300 178.297 176.300 -0.504 0.000 1.065 72 M CA 1.630 56.424 55.300 -0.844 0.000 1.114 72 M CB -0.473 31.381 32.600 -1.243 0.000 1.361 72 M HN 0.086 nan 8.290 nan 0.000 0.408 73 E N 0.953 120.995 120.200 -0.262 0.000 2.118 73 E HA -0.222 4.128 4.350 0.000 0.000 0.195 73 E C 1.892 178.382 176.600 -0.184 0.000 0.992 73 E CA 1.506 57.955 56.400 0.082 0.000 0.804 73 E CB -0.285 29.624 29.700 0.348 0.000 0.741 73 E HN 0.440 nan 8.360 nan 0.000 0.458 74 M N -1.046 118.157 119.600 -0.663 0.000 2.080 74 M HA -0.222 4.258 4.480 0.000 0.000 0.260 74 M C 1.517 177.247 176.300 -0.950 0.000 1.068 74 M CA 1.682 56.062 55.300 -1.534 0.000 1.109 74 M CB -0.216 31.513 32.600 -1.452 0.000 1.342 74 M HN 0.207 nan 8.290 nan 0.000 0.405 75 Y N -0.816 119.158 120.300 -0.544 0.000 2.293 75 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 75 Y C 2.483 178.219 175.900 -0.274 0.000 1.137 75 Y CA 1.976 59.844 58.100 -0.386 0.000 1.202 75 Y CB -0.709 37.556 38.460 -0.325 0.000 0.990 75 Y HN 0.509 nan 8.280 nan 0.000 0.537 76 H N -0.130 118.914 119.070 -0.043 0.000 2.290 76 H HA -0.195 4.361 4.556 0.000 0.000 0.298 76 H C 2.216 177.582 175.328 0.063 0.000 1.087 76 H CA 1.829 57.947 56.048 0.117 0.000 1.291 76 H CB -0.481 29.504 29.762 0.372 0.000 1.369 76 H HN 0.209 nan 8.280 nan 0.000 0.492 77 A N 0.930 123.561 122.820 -0.314 0.000 1.873 77 A HA -0.164 4.156 4.320 0.000 0.000 0.218 77 A C 2.745 180.122 177.584 -0.345 0.000 1.193 77 A CA 1.900 53.685 52.037 -0.421 0.000 0.629 77 A CB -1.162 17.448 19.000 -0.650 0.000 0.826 77 A HN 0.492 nan 8.150 nan 0.000 0.447 78 L N -1.748 119.231 121.223 -0.408 0.000 1.970 78 L HA -0.233 4.107 4.340 0.000 0.000 0.212 78 L C 2.794 179.597 176.870 -0.112 0.000 1.071 78 L CA 1.859 56.519 54.840 -0.300 0.000 0.751 78 L CB -0.767 41.035 42.059 -0.429 0.000 0.889 78 L HN 0.597 nan 8.230 nan 0.000 0.432 79 H N -0.205 118.767 119.070 -0.163 0.000 2.319 79 H HA -0.158 4.398 4.556 0.000 0.000 0.299 79 H C 2.216 177.592 175.328 0.079 0.000 1.092 79 H CA 2.221 58.237 56.048 -0.053 0.000 1.302 79 H CB 0.184 29.879 29.762 -0.111 0.000 1.373 79 H HN 0.109 nan 8.280 nan 0.000 0.497 80 V N 0.270 120.244 119.914 0.101 0.000 2.343 80 V HA -0.216 3.904 4.120 0.000 0.000 0.247 80 V C 2.722 178.827 176.094 0.019 0.000 1.051 80 V CA 1.731 64.069 62.300 0.063 0.000 1.036 80 V CB -0.624 31.161 31.823 -0.063 0.000 0.654 80 V HN 0.370 nan 8.190 nan 0.000 0.451 81 S N -1.262 114.423 115.700 -0.024 0.000 2.359 81 S HA -0.275 4.195 4.470 0.000 0.000 0.224 81 S C 1.524 176.155 174.600 0.051 0.000 1.035 81 S CA 2.005 60.206 58.200 0.002 0.000 1.018 81 S CB -0.490 62.696 63.200 -0.024 0.000 0.876 81 S HN 0.801 nan 8.310 nan 0.000 0.448 82 W N 2.544 123.751 121.300 -0.154 0.000 2.358 82 W HA -0.173 4.487 4.660 0.000 0.000 0.303 82 W C 2.647 179.065 176.519 -0.170 0.000 1.208 82 W CA 1.634 58.877 57.345 -0.170 0.000 1.274 82 W CB -0.569 28.750 29.460 -0.236 0.000 1.138 82 W HN 0.348 nan 8.180 nan 0.000 0.515 83 S N 0.145 115.873 115.700 0.046 0.000 2.442 83 S HA -0.186 4.284 4.470 0.000 0.000 0.236 83 S C 1.454 175.963 174.600 -0.152 0.000 1.007 83 S CA 1.434 59.569 58.200 -0.109 0.000 0.965 83 S CB -0.697 62.555 63.200 0.086 0.000 0.773 83 S HN 0.348 nan 8.310 nan 0.000 0.504 84 N N 0.914 119.563 118.700 -0.084 0.000 2.336 84 N HA 0.298 5.038 4.740 0.000 0.000 0.189 84 N C -0.271 175.180 175.510 -0.099 0.000 1.113 84 N CA 0.071 53.089 53.050 -0.053 0.000 0.858 84 N CB -0.003 38.510 38.487 0.044 0.000 0.970 84 N HN 0.478 nan 8.380 nan 0.000 0.471 85 L N 1.948 123.056 121.223 -0.192 0.000 2.331 85 L HA 0.103 4.443 4.340 0.000 0.000 0.278 85 L C 1.880 178.613 176.870 -0.229 0.000 1.106 85 L CA -0.210 54.511 54.840 -0.199 0.000 0.824 85 L CB 1.207 43.121 42.059 -0.242 0.000 1.142 85 L HN 0.122 nan 8.230 nan 0.000 0.443 86 Q N 1.220 120.931 119.800 -0.149 0.000 2.089 86 Q HA -0.019 4.321 4.340 0.000 0.000 0.195 86 Q C -0.006 175.914 176.000 -0.134 0.000 0.963 86 Q CA 0.456 56.179 55.803 -0.133 0.000 0.834 86 Q CB 0.071 28.758 28.738 -0.085 0.000 0.906 86 Q HN 0.510 nan 8.270 nan 0.000 0.452 87 D N 1.458 121.794 120.400 -0.108 0.000 2.380 87 D HA 0.075 4.715 4.640 0.000 0.000 0.230 87 D C -0.076 176.150 176.300 -0.124 0.000 1.154 87 D CA -0.027 53.916 54.000 -0.096 0.000 0.859 87 D CB 1.025 41.789 40.800 -0.059 0.000 1.045 87 D HN 0.140 nan 8.370 nan 0.000 0.495 88 Q N 2.263 121.962 119.800 -0.168 0.000 2.322 88 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 88 Q C 0.094 176.067 176.000 -0.046 0.000 0.923 88 Q CA -0.085 55.598 55.803 -0.201 0.000 0.949 88 Q CB 0.213 28.704 28.738 -0.410 0.000 1.039 88 Q HN 0.457 nan 8.270 nan 0.000 0.496 89 Q N 0.105 119.886 119.800 -0.032 0.000 2.437 89 Q HA -0.185 4.155 4.340 0.000 0.000 0.274 89 Q C -0.617 175.400 176.000 0.029 0.000 1.165 89 Q CA 0.626 56.430 55.803 0.002 0.000 0.925 89 Q CB -1.935 26.811 28.738 0.014 0.000 1.327 89 Q HN 0.242 nan 8.270 nan 0.000 0.505 90 S N 0.008 115.722 115.700 0.023 0.000 3.636 90 S HA -0.214 4.256 4.470 0.000 0.000 0.142 90 S C 0.480 175.159 174.600 0.132 0.000 0.328 90 S CA 0.630 58.874 58.200 0.072 0.000 1.415 90 S CB -0.791 62.441 63.200 0.054 0.000 1.171 90 S HN 0.387 nan 8.310 nan 0.000 0.260 91 I N 2.154 122.849 120.570 0.209 0.000 2.668 91 I HA -0.040 4.130 4.170 0.000 0.000 0.285 91 I C 0.882 177.185 176.117 0.311 0.000 1.168 91 I CA 0.021 61.474 61.300 0.255 0.000 1.424 91 I CB 0.286 38.498 38.000 0.355 0.000 1.377 91 I HN 0.323 nan 8.210 nan 0.000 0.560 92 D N 5.341 125.807 120.400 0.111 0.000 2.450 92 D HA -0.072 4.568 4.640 0.000 0.000 0.247 92 D C 1.218 177.413 176.300 -0.175 0.000 1.162 92 D CA 0.403 54.419 54.000 0.027 0.000 0.879 92 D CB 0.717 41.511 40.800 -0.010 0.000 1.163 92 D HN 0.560 nan 8.370 nan 0.000 0.472 93 E N 3.192 123.220 120.200 -0.288 0.000 2.085 93 E HA -0.293 4.057 4.350 0.000 0.000 0.194 93 E C 1.796 178.148 176.600 -0.413 0.000 0.994 93 E CA 0.845 56.798 56.400 -0.745 0.000 0.801 93 E CB 0.165 29.499 29.700 -0.610 0.000 0.743 93 E HN 0.438 nan 8.360 nan 0.000 0.453 94 R N 0.115 120.487 120.500 -0.214 0.000 2.139 94 R HA -0.157 4.183 4.340 0.000 0.000 0.243 94 R C 2.056 178.290 176.300 -0.110 0.000 1.145 94 R CA 1.448 57.465 56.100 -0.139 0.000 0.976 94 R CB 0.028 30.274 30.300 -0.089 0.000 0.866 94 R HN 0.055 nan 8.270 nan 0.000 0.449 95 R N -0.519 119.911 120.500 -0.117 0.000 2.235 95 R HA 0.002 4.342 4.340 0.000 0.000 0.213 95 R C 1.131 177.417 176.300 -0.022 0.000 1.059 95 R CA 0.619 56.685 56.100 -0.056 0.000 0.997 95 R CB 0.054 30.315 30.300 -0.065 0.000 0.884 95 R HN 0.140 nan 8.270 nan 0.000 0.462 96 V N 1.154 120.987 119.914 -0.136 0.000 3.006 96 V HA 0.118 4.238 4.120 0.000 0.000 0.357 96 V C -0.284 175.847 176.094 0.061 0.000 1.377 96 V CA 0.289 62.520 62.300 -0.116 0.000 1.198 96 V CB 0.807 32.371 31.823 -0.432 0.000 1.216 96 V HN 0.073 nan 8.190 nan 0.000 0.520 97 T N 0.957 115.541 114.554 0.051 0.000 2.824 97 T HA 0.425 4.775 4.350 0.000 0.000 0.282 97 T C -0.706 173.767 174.700 -0.378 0.000 0.993 97 T CA -0.291 61.743 62.100 -0.109 0.000 0.967 97 T CB 1.501 70.275 68.868 -0.157 0.000 0.960 97 T HN 0.132 nan 8.240 nan 0.000 0.441 98 F N 4.015 123.468 119.950 -0.828 0.000 2.504 98 F HA 0.329 4.856 4.527 0.000 0.000 0.369 98 F C 0.462 176.013 175.800 -0.414 0.000 1.082 98 F CA -0.847 56.454 58.000 -1.164 0.000 1.216 98 F CB 0.239 38.779 39.000 -0.768 0.000 1.108 98 F HN 0.524 nan 8.300 nan 0.000 0.554 99 L N 5.456 126.163 121.223 -0.860 0.000 2.556 99 L HA 0.357 4.697 4.340 0.000 0.000 0.226 99 L C 1.302 177.796 176.870 -0.625 0.000 1.089 99 L CA 0.445 54.964 54.840 -0.535 0.000 0.864 99 L CB -0.658 41.221 42.059 -0.301 0.000 1.067 99 L HN 1.005 nan 8.230 nan 0.000 0.477 100 G N 0.286 108.293 108.800 -1.322 0.000 2.466 100 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 100 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 100 G C -0.807 173.733 174.900 -0.599 0.000 1.237 100 G CA -0.606 43.911 45.100 -0.971 0.000 0.954 100 G HN -0.071 nan 8.290 nan 0.000 0.580 101 F N 0.340 120.362 119.950 0.120 0.000 2.640 101 F HA 0.605 5.132 4.527 0.000 0.000 0.324 101 F C -0.126 175.755 175.800 0.134 0.000 1.077 101 F CA -0.287 57.848 58.000 0.224 0.000 0.965 101 F CB 1.987 41.205 39.000 0.363 0.000 1.351 101 F HN 0.525 nan 8.300 nan 0.000 0.487 102 D N 0.939 121.559 120.400 0.367 0.000 2.336 102 D HA 0.422 5.062 4.640 0.000 0.000 0.249 102 D C 0.825 177.206 176.300 0.134 0.000 1.213 102 D CA 0.220 54.327 54.000 0.178 0.000 0.870 102 D CB 1.502 42.386 40.800 0.139 0.000 1.076 102 D HN 0.621 nan 8.370 nan 0.000 0.483 103 A N 4.206 127.082 122.820 0.093 0.000 1.892 103 A HA -0.165 4.155 4.320 0.000 0.000 0.218 103 A C 2.104 179.698 177.584 0.016 0.000 1.188 103 A CA 2.171 54.242 52.037 0.056 0.000 0.631 103 A CB -0.840 18.180 19.000 0.032 0.000 0.822 103 A HN 0.669 nan 8.150 nan 0.000 0.447 104 A N -1.184 121.639 122.820 0.006 0.000 1.897 104 A HA 0.011 4.331 4.320 0.000 0.000 0.215 104 A C 2.252 179.818 177.584 -0.030 0.000 1.181 104 A CA 2.387 54.416 52.037 -0.014 0.000 0.620 104 A CB -0.774 18.219 19.000 -0.013 0.000 0.821 104 A HN 0.883 nan 8.150 nan 0.000 0.443 105 T N -3.866 110.674 114.554 -0.023 0.000 3.003 105 T HA 0.299 4.649 4.350 0.000 0.000 0.261 105 T C 0.380 175.007 174.700 -0.122 0.000 1.003 105 T CA 0.374 62.441 62.100 -0.055 0.000 0.917 105 T CB 0.178 69.033 68.868 -0.021 0.000 1.084 105 T HN 0.441 nan 8.240 nan 0.000 0.522 106 E N 0.691 120.831 120.200 -0.099 0.000 3.385 106 E HA 0.540 4.890 4.350 0.000 0.000 0.206 106 E C 1.275 177.735 176.600 -0.234 0.000 0.997 106 E CA -0.245 56.003 56.400 -0.254 0.000 1.278 106 E CB 0.780 30.532 29.700 0.086 0.000 1.165 106 E HN 0.444 nan 8.360 nan 0.000 0.452 107 A N 0.903 123.607 122.820 -0.193 0.000 1.933 107 A HA -0.178 4.142 4.320 0.000 0.000 0.218 107 A C 2.087 179.606 177.584 -0.109 0.000 1.175 107 A CA 1.120 53.102 52.037 -0.091 0.000 0.628 107 A CB -0.124 18.832 19.000 -0.072 0.000 0.814 107 A HN 0.157 nan 8.150 nan 0.000 0.444 108 R N -1.588 118.762 120.500 -0.249 0.000 2.120 108 R HA -0.122 4.218 4.340 0.000 0.000 0.234 108 R C 1.853 178.138 176.300 -0.026 0.000 1.123 108 R CA 1.641 57.639 56.100 -0.170 0.000 0.975 108 R CB -0.407 29.747 30.300 -0.243 0.000 0.866 108 R HN 0.646 nan 8.270 nan 0.000 0.446 109 Y N 0.022 120.199 120.300 -0.206 0.000 2.243 109 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 109 Y C 2.015 177.853 175.900 -0.102 0.000 1.124 109 Y CA 0.042 57.901 58.100 -0.402 0.000 1.159 109 Y CB -0.890 36.909 38.460 -1.102 0.000 1.008 109 Y HN 0.005 nan 8.280 nan 0.000 0.527 110 L N 0.376 121.725 121.223 0.209 0.000 2.046 110 L HA -0.015 4.325 4.340 0.000 0.000 0.208 110 L C 2.352 179.392 176.870 0.283 0.000 1.077 110 L CA 2.165 57.225 54.840 0.366 0.000 0.747 110 L CB -1.211 41.030 42.059 0.303 0.000 0.896 110 L HN 0.187 nan 8.230 nan 0.000 0.432 111 G N -1.784 107.138 108.800 0.203 0.000 2.442 111 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 111 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 111 G C 1.541 176.600 174.900 0.265 0.000 1.141 111 G CA 1.007 46.225 45.100 0.197 0.000 0.763 111 G HN 0.512 nan 8.290 nan 0.000 0.554 112 Y N 0.928 121.313 120.300 0.142 0.000 2.220 112 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 112 Y C 2.863 178.894 175.900 0.218 0.000 1.129 112 Y CA 0.880 59.077 58.100 0.162 0.000 1.161 112 Y CB -0.240 38.284 38.460 0.107 0.000 0.997 112 Y HN 0.036 nan 8.280 nan 0.000 0.522 113 V N 0.752 120.823 119.914 0.263 0.000 2.252 113 V HA -0.404 3.716 4.120 0.000 0.000 0.249 113 V C 2.403 178.508 176.094 0.018 0.000 1.056 113 V CA 2.512 64.885 62.300 0.121 0.000 1.022 113 V CB -0.624 31.351 31.823 0.253 0.000 0.641 113 V HN 0.346 nan 8.190 nan 0.000 0.445 114 R N -1.164 119.418 120.500 0.135 0.000 2.105 114 R HA -0.189 4.151 4.340 0.000 0.000 0.239 114 R C 2.222 178.575 176.300 0.089 0.000 1.135 114 R CA 2.046 58.233 56.100 0.145 0.000 0.967 114 R CB -0.538 29.881 30.300 0.197 0.000 0.861 114 R HN 0.564 nan 8.270 nan 0.000 0.442 115 F N 0.977 120.893 119.950 -0.056 0.000 2.102 115 F HA -0.194 4.333 4.527 0.000 0.000 0.298 115 F C 2.171 177.859 175.800 -0.186 0.000 1.105 115 F CA 1.400 59.336 58.000 -0.106 0.000 1.239 115 F CB 0.005 38.934 39.000 -0.117 0.000 0.991 115 F HN -0.114 nan 8.300 nan 0.000 0.474 116 M N -0.272 119.218 119.600 -0.183 0.000 2.175 116 M HA -0.124 4.356 4.480 0.000 0.000 0.264 116 M C 2.132 178.274 176.300 -0.262 0.000 1.063 116 M CA 1.106 56.234 55.300 -0.285 0.000 1.119 116 M CB -1.200 31.240 32.600 -0.268 0.000 1.377 116 M HN 0.108 nan 8.290 nan 0.000 0.415 117 V N 0.714 120.517 119.914 -0.185 0.000 2.331 117 V HA -0.162 3.958 4.120 0.000 0.000 0.242 117 V C 1.953 177.967 176.094 -0.132 0.000 1.034 117 V CA 1.396 63.614 62.300 -0.137 0.000 1.027 117 V CB -0.639 31.168 31.823 -0.027 0.000 0.667 117 V HN 0.391 nan 8.190 nan 0.000 0.457 118 N N -0.194 118.443 118.700 -0.106 0.000 2.376 118 N HA -0.013 4.727 4.740 0.000 0.000 0.177 118 N C 1.499 176.902 175.510 -0.177 0.000 1.024 118 N CA 0.895 53.889 53.050 -0.092 0.000 0.893 118 N CB 0.291 38.764 38.487 -0.023 0.000 0.980 118 N HN 0.353 nan 8.380 nan 0.000 0.439 119 V N 1.213 120.924 119.914 -0.337 0.000 2.599 119 V HA 0.033 4.153 4.120 0.000 0.000 0.237 119 V C 1.877 177.708 176.094 -0.438 0.000 1.081 119 V CA 0.851 62.878 62.300 -0.455 0.000 1.107 119 V CB -0.159 31.170 31.823 -0.823 0.000 0.808 119 V HN 0.060 nan 8.190 nan 0.000 0.486 120 E N 0.709 120.585 120.200 -0.539 0.000 2.274 120 E HA -0.007 4.343 4.350 0.000 0.000 0.194 120 E C 1.815 178.259 176.600 -0.260 0.000 0.996 120 E CA 1.022 57.208 56.400 -0.356 0.000 0.840 120 E CB -0.296 29.208 29.700 -0.327 0.000 0.772 120 E HN 0.710 nan 8.360 nan 0.000 0.491 121 G N 1.926 110.574 108.800 -0.254 0.000 2.136 121 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 121 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 121 G C 0.298 175.042 174.900 -0.261 0.000 0.989 121 G CA 0.436 45.407 45.100 -0.216 0.000 0.682 121 G HN 0.255 nan 8.290 nan 0.000 0.522 122 R N -0.793 119.518 120.500 -0.314 0.000 2.459 122 R HA 0.492 4.832 4.340 0.000 0.000 0.281 122 R C 0.872 176.895 176.300 -0.463 0.000 1.050 122 R CA -0.506 55.303 56.100 -0.485 0.000 1.055 122 R CB 0.102 30.064 30.300 -0.565 0.000 1.045 122 R HN 0.569 nan 8.270 nan 0.000 0.495 123 Y N 0.088 120.143 120.300 -0.409 0.000 3.825 123 Y HA -0.284 4.266 4.550 0.000 0.000 0.221 123 Y C 1.517 177.203 175.900 -0.357 0.000 1.195 123 Y CA 1.193 58.915 58.100 -0.630 0.000 1.699 123 Y CB -2.621 35.042 38.460 -1.328 0.000 1.531 123 Y HN 0.814 nan 8.280 nan 0.000 0.640 124 T N -5.019 109.406 114.554 -0.214 0.000 3.007 124 T HA -0.160 4.190 4.350 0.000 0.000 0.270 124 T C 1.278 175.902 174.700 -0.126 0.000 1.107 124 T CA 1.775 63.761 62.100 -0.190 0.000 1.118 124 T CB -0.174 68.511 68.868 -0.306 0.000 0.889 124 T HN 0.618 nan 8.240 nan 0.000 0.506 125 H N -0.182 119.008 119.070 0.201 0.000 2.548 125 H HA 0.289 4.845 4.556 0.000 0.000 0.265 125 H C 0.047 175.576 175.328 0.336 0.000 0.969 125 H CA -0.660 55.525 56.048 0.228 0.000 1.155 125 H CB -0.344 29.532 29.762 0.190 0.000 1.394 125 H HN 0.341 nan 8.280 nan 0.000 0.570 126 F N 2.073 122.141 119.950 0.196 0.000 2.563 126 F HA -0.028 4.499 4.527 0.000 0.000 0.363 126 F C 1.179 177.065 175.800 0.144 0.000 1.123 126 F CA -0.676 57.438 58.000 0.190 0.000 1.307 126 F CB 0.235 39.432 39.000 0.328 0.000 1.115 126 F HN -0.037 nan 8.300 nan 0.000 0.592 127 D N 2.532 123.013 120.400 0.135 0.000 2.346 127 D HA 0.233 4.873 4.640 0.000 0.000 0.260 127 D C 0.672 176.849 176.300 -0.206 0.000 1.252 127 D CA 0.120 54.101 54.000 -0.032 0.000 0.895 127 D CB 1.047 41.790 40.800 -0.095 0.000 1.097 127 D HN 0.589 nan 8.370 nan 0.000 0.489 128 A N 3.218 125.763 122.820 -0.457 0.000 2.206 128 A HA 0.278 4.598 4.320 0.000 0.000 0.211 128 A C 1.597 178.786 177.584 -0.658 0.000 1.158 128 A CA 0.596 51.957 52.037 -1.127 0.000 0.761 128 A CB -0.507 17.970 19.000 -0.872 0.000 0.801 128 A HN 0.877 nan 8.150 nan 0.000 0.473 129 G N 0.302 108.882 108.800 -0.366 0.000 2.412 129 G HA2 -0.115 3.845 3.960 0.000 0.000 0.297 129 G HA3 -0.115 3.845 3.960 0.000 0.000 0.297 129 G C 1.013 175.760 174.900 -0.254 0.000 0.965 129 G CA 1.515 46.462 45.100 -0.255 0.000 1.134 129 G HN 2.187 nan 8.290 nan 0.000 0.511 130 T N -5.048 109.340 114.554 -0.277 0.000 8.834 130 T HA -0.340 4.010 4.350 0.000 0.000 0.323 130 T C 0.825 175.160 174.700 -0.609 0.000 2.005 130 T CA 2.189 64.048 62.100 -0.401 0.000 3.227 130 T CB -1.701 66.894 68.868 -0.455 0.000 1.982 130 T HN 1.506 nan 8.240 nan 0.000 0.952 131 H N 1.260 120.274 119.070 -0.093 0.000 2.637 131 H HA 0.536 5.092 4.556 0.000 0.000 0.245 131 H C 1.506 176.808 175.328 -0.044 0.000 1.190 131 H CA -0.028 55.989 56.048 -0.052 0.000 0.934 131 H CB 0.536 30.281 29.762 -0.029 0.000 1.950 131 H HN 1.115 nan 8.280 nan 0.000 0.614 132 G N 1.316 110.081 108.800 -0.059 0.000 2.371 132 G HA2 -0.330 3.630 3.960 0.000 0.000 0.299 132 G HA3 -0.330 3.630 3.960 0.000 0.000 0.299 132 G C 0.166 175.146 174.900 0.135 0.000 1.014 132 G CA 0.441 45.514 45.100 -0.045 0.000 1.097 132 G HN 0.484 nan 8.290 nan 0.000 0.512 133 F N -2.872 117.100 119.950 0.036 0.000 2.884 133 F HA -0.196 4.331 4.527 0.000 0.000 0.294 133 F C 1.031 176.839 175.800 0.013 0.000 0.723 133 F CA 0.648 58.635 58.000 -0.021 0.000 1.294 133 F CB -1.926 37.110 39.000 0.061 0.000 1.551 133 F HN 0.621 nan 8.300 nan 0.000 0.363 134 N N 1.313 120.115 118.700 0.170 0.000 2.401 134 N HA 0.538 5.278 4.740 0.000 0.000 0.255 134 N C 0.827 176.376 175.510 0.064 0.000 1.110 134 N CA 0.718 53.848 53.050 0.133 0.000 0.949 134 N CB 1.298 39.843 38.487 0.097 0.000 1.110 134 N HN 0.243 nan 8.380 nan 0.000 0.490 135 A N 3.428 126.272 122.820 0.040 0.000 2.067 135 A HA -0.053 4.267 4.320 0.000 0.000 0.217 135 A C 0.958 178.536 177.584 -0.011 0.000 1.156 135 A CA 0.990 53.014 52.037 -0.021 0.000 0.683 135 A CB -0.409 18.554 19.000 -0.061 0.000 0.808 135 A HN 0.881 nan 8.150 nan 0.000 0.455 136 Q N -2.195 117.608 119.800 0.004 0.000 2.305 136 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 136 Q C 0.201 176.196 176.000 -0.007 0.000 0.663 136 Q CA 1.249 57.040 55.803 -0.020 0.000 1.389 136 Q CB -2.108 26.596 28.738 -0.057 0.000 1.566 136 Q HN 0.657 nan 8.270 nan 0.000 0.755 137 T N -1.108 113.450 114.554 0.007 0.000 2.923 137 T HA 0.549 4.899 4.350 0.000 0.000 0.311 137 T C -2.950 171.774 174.700 0.039 0.000 1.183 137 T CA -1.912 60.195 62.100 0.011 0.000 1.020 137 T CB 1.878 70.740 68.868 -0.011 0.000 1.165 137 T HN -0.239 nan 8.240 nan 0.000 0.482 138 P HA 0.291 nan 4.420 nan 0.000 0.271 138 P C 0.178 177.524 177.300 0.076 0.000 1.216 138 P CA -0.243 62.932 63.100 0.124 0.000 0.771 138 P CB 0.369 32.141 31.700 0.120 0.000 0.864 139 M N 0.553 120.233 119.600 0.135 0.000 2.279 139 M HA 0.064 4.544 4.480 0.000 0.000 0.299 139 M C 1.560 177.819 176.300 -0.068 0.000 0.970 139 M CA 0.133 55.301 55.300 -0.220 0.000 1.065 139 M CB -0.620 31.587 32.600 -0.655 0.000 1.669 139 M HN 0.513 nan 8.290 nan 0.000 0.582 140 W N 2.873 124.330 121.300 0.261 0.000 2.315 140 W HA -0.242 4.418 4.660 0.000 0.000 0.323 140 W C 1.425 178.061 176.519 0.195 0.000 1.233 140 W CA 2.203 59.769 57.345 0.367 0.000 1.267 140 W CB -0.231 29.448 29.460 0.365 0.000 1.160 140 W HN 0.328 nan 8.180 nan 0.000 0.474 141 E N 0.151 120.514 120.200 0.271 0.000 2.058 141 E HA -0.305 4.045 4.350 0.000 0.000 0.194 141 E C 1.996 178.588 176.600 -0.013 0.000 0.997 141 E CA 1.871 58.341 56.400 0.117 0.000 0.801 141 E CB -0.381 29.412 29.700 0.156 0.000 0.746 141 E HN -0.026 nan 8.360 nan 0.000 0.450 142 K N 0.563 120.927 120.400 -0.059 0.000 2.044 142 K HA -0.206 4.114 4.320 0.000 0.000 0.210 142 K C 1.805 178.375 176.600 -0.051 0.000 1.049 142 K CA 1.543 57.770 56.287 -0.100 0.000 0.927 142 K CB -0.491 31.886 32.500 -0.205 0.000 0.713 142 K HN 0.144 nan 8.250 nan 0.000 0.443 143 Y N 1.147 121.418 120.300 -0.050 0.000 2.293 143 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 143 Y C 2.275 178.073 175.900 -0.170 0.000 1.137 143 Y CA 0.990 59.036 58.100 -0.089 0.000 1.202 143 Y CB -0.499 37.915 38.460 -0.077 0.000 0.990 143 Y HN 0.168 nan 8.280 nan 0.000 0.537 144 Q N 0.343 120.074 119.800 -0.115 0.000 2.084 144 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 144 Q C 2.299 178.286 176.000 -0.021 0.000 0.978 144 Q CA 1.397 57.121 55.803 -0.132 0.000 0.844 144 Q CB -0.515 28.122 28.738 -0.168 0.000 0.898 144 Q HN 0.498 nan 8.270 nan 0.000 0.426 145 R N -0.146 120.351 120.500 -0.005 0.000 2.081 145 R HA -0.005 4.335 4.340 0.000 0.000 0.235 145 R C 2.477 178.788 176.300 0.018 0.000 1.131 145 R CA 1.390 57.498 56.100 0.013 0.000 0.960 145 R CB -0.284 30.021 30.300 0.009 0.000 0.856 145 R HN 0.275 nan 8.270 nan 0.000 0.436 146 M N 0.506 120.116 119.600 0.017 0.000 2.117 146 M HA -0.172 4.308 4.480 0.000 0.000 0.262 146 M C 2.285 178.588 176.300 0.005 0.000 1.065 146 M CA 1.637 56.932 55.300 -0.009 0.000 1.114 146 M CB -0.336 32.246 32.600 -0.030 0.000 1.361 146 M HN 0.134 nan 8.290 nan 0.000 0.408 147 L N 0.058 121.298 121.223 0.027 0.000 2.079 147 L HA -0.254 4.086 4.340 0.000 0.000 0.210 147 L C 2.256 179.204 176.870 0.131 0.000 1.081 147 L CA 1.249 56.142 54.840 0.089 0.000 0.752 147 L CB -0.795 41.338 42.059 0.125 0.000 0.896 147 L HN 0.394 nan 8.230 nan 0.000 0.433 148 N N -0.232 118.528 118.700 0.100 0.000 2.120 148 N HA -0.162 4.578 4.740 0.000 0.000 0.188 148 N C 1.635 177.193 175.510 0.080 0.000 1.024 148 N CA 1.365 54.472 53.050 0.096 0.000 0.852 148 N CB -0.024 38.499 38.487 0.060 0.000 1.003 148 N HN 0.044 nan 8.380 nan 0.000 0.424 149 V N -0.763 119.189 119.914 0.064 0.000 2.379 149 V HA -0.118 4.002 4.120 0.000 0.000 0.245 149 V C 1.877 178.019 176.094 0.079 0.000 1.044 149 V CA 1.481 63.813 62.300 0.053 0.000 1.036 149 V CB -0.833 31.010 31.823 0.034 0.000 0.664 149 V HN 0.472 nan 8.190 nan 0.000 0.453 150 W N 1.134 122.339 121.300 -0.158 0.000 2.333 150 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 150 W C 2.595 179.001 176.519 -0.188 0.000 1.215 150 W CA 1.943 59.143 57.345 -0.241 0.000 1.278 150 W CB -0.673 28.541 29.460 -0.409 0.000 1.154 150 W HN 0.336 nan 8.180 nan 0.000 0.486 151 H N -0.327 118.647 119.070 -0.160 0.000 2.545 151 H HA 0.100 4.656 4.556 0.000 0.000 0.282 151 H C 2.001 177.211 175.328 -0.197 0.000 1.020 151 H CA 1.399 57.245 56.048 -0.337 0.000 1.243 151 H CB -0.845 28.786 29.762 -0.219 0.000 1.377 151 H HN 0.274 nan 8.280 nan 0.000 0.581 152 A N 0.238 123.055 122.820 -0.005 0.000 2.218 152 A HA 0.043 4.363 4.320 0.000 0.000 0.209 152 A C 1.184 178.752 177.584 -0.027 0.000 1.168 152 A CA -0.198 51.834 52.037 -0.009 0.000 0.804 152 A CB -0.177 18.830 19.000 0.012 0.000 0.834 152 A HN 0.255 nan 8.150 nan 0.000 0.482 153 C N 1.765 121.031 119.300 -0.056 0.000 2.585 153 C HA 0.256 4.716 4.460 0.000 0.000 0.406 153 C C -0.213 174.744 174.990 -0.055 0.000 1.312 153 C CA -0.647 58.346 59.018 -0.042 0.000 1.924 153 C CB 0.586 28.308 27.740 -0.029 0.000 2.578 153 C HN 0.506 nan 8.230 nan 0.000 0.580 154 P HA -0.139 nan 4.420 nan 0.000 0.218 154 P C 0.322 177.618 177.300 -0.006 0.000 1.149 154 P CA 1.330 64.422 63.100 -0.013 0.000 0.817 154 P CB 0.383 32.084 31.700 0.002 0.000 0.785 155 R N -0.139 120.367 120.500 0.010 0.000 2.670 155 R HA 0.275 4.615 4.340 0.000 0.000 0.289 155 R C 0.674 176.986 176.300 0.020 0.000 0.965 155 R CA -0.447 55.682 56.100 0.048 0.000 0.899 155 R CB 1.417 31.775 30.300 0.097 0.000 1.173 155 R HN -0.175 nan 8.270 nan 0.000 0.456 156 Q N 1.482 121.296 119.800 0.023 0.000 2.396 156 Q HA 0.117 4.457 4.340 0.000 0.000 0.209 156 Q C -0.525 175.409 176.000 -0.110 0.000 0.906 156 Q CA 0.625 56.340 55.803 -0.148 0.000 0.927 156 Q CB 0.581 29.016 28.738 -0.505 0.000 1.069 156 Q HN 0.501 nan 8.270 nan 0.000 0.523 157 Y N -0.889 119.495 120.300 0.141 0.000 2.587 157 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 157 Y C 0.009 175.919 175.900 0.016 0.000 1.065 157 Y CA -1.180 56.932 58.100 0.020 0.000 1.126 157 Y CB 1.092 39.522 38.460 -0.050 0.000 1.279 157 Y HN 0.089 nan 8.280 nan 0.000 0.489 158 H N 0.226 119.410 119.070 0.191 0.000 2.748 158 H HA -0.163 4.393 4.556 0.000 0.000 0.322 158 H C -0.992 174.380 175.328 0.073 0.000 1.208 158 H CA 0.171 56.283 56.048 0.107 0.000 1.151 158 H CB -1.619 28.204 29.762 0.102 0.000 1.505 158 H HN 0.497 nan 8.280 nan 0.000 0.429 159 L N 1.018 122.293 121.223 0.086 0.000 2.439 159 L HA 0.129 4.469 4.340 0.000 0.000 0.269 159 L C 1.408 178.312 176.870 0.056 0.000 1.179 159 L CA 0.040 54.918 54.840 0.064 0.000 0.828 159 L CB 0.846 42.921 42.059 0.027 0.000 1.106 159 L HN 0.410 nan 8.230 nan 0.000 0.467 160 S N 1.578 117.306 115.700 0.047 0.000 2.624 160 S HA 0.329 4.799 4.470 0.000 0.000 0.263 160 S C 1.068 175.683 174.600 0.024 0.000 1.287 160 S CA -0.188 58.031 58.200 0.032 0.000 0.990 160 S CB 1.447 64.662 63.200 0.027 0.000 0.950 160 S HN 0.688 nan 8.310 nan 0.000 0.561 161 A N 1.279 124.108 122.820 0.015 0.000 1.933 161 A HA -0.115 4.205 4.320 0.000 0.000 0.218 161 A C 2.044 179.641 177.584 0.021 0.000 1.175 161 A CA 1.703 53.752 52.037 0.019 0.000 0.628 161 A CB -1.461 17.543 19.000 0.006 0.000 0.814 161 A HN 0.951 nan 8.150 nan 0.000 0.444 162 N N -0.678 118.031 118.700 0.015 0.000 2.120 162 N HA -0.161 4.579 4.740 0.000 0.000 0.188 162 N C 1.762 177.280 175.510 0.013 0.000 1.024 162 N CA 1.319 54.377 53.050 0.013 0.000 0.852 162 N CB -0.164 38.330 38.487 0.011 0.000 1.003 162 N HN 0.619 nan 8.380 nan 0.000 0.424 163 E N 0.964 121.174 120.200 0.017 0.000 2.051 163 E HA -0.164 4.186 4.350 0.000 0.000 0.192 163 E C 2.025 178.628 176.600 0.005 0.000 0.991 163 E CA 0.839 57.250 56.400 0.018 0.000 0.799 163 E CB -0.073 29.645 29.700 0.031 0.000 0.748 163 E HN 0.358 nan 8.360 nan 0.000 0.449 164 I N 1.704 122.274 120.570 0.001 0.000 2.194 164 I HA -0.338 3.832 4.170 0.000 0.000 0.246 164 I C 2.117 178.218 176.117 -0.028 0.000 1.093 164 I CA 0.950 62.236 61.300 -0.024 0.000 1.355 164 I CB -0.378 37.630 38.000 0.013 0.000 1.046 164 I HN 0.149 nan 8.210 nan 0.000 0.413 165 N N 0.482 119.180 118.700 -0.003 0.000 2.142 165 N HA -0.176 4.564 4.740 0.000 0.000 0.186 165 N C 1.873 177.377 175.510 -0.009 0.000 1.023 165 N CA 1.218 54.267 53.050 -0.002 0.000 0.852 165 N CB -0.264 38.229 38.487 0.010 0.000 0.998 165 N HN 0.493 nan 8.380 nan 0.000 0.424 166 Q N 0.448 120.245 119.800 -0.005 0.000 2.096 166 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 166 Q C 2.121 178.113 176.000 -0.014 0.000 0.982 166 Q CA 1.035 56.836 55.803 -0.003 0.000 0.850 166 Q CB -0.050 28.691 28.738 0.005 0.000 0.901 166 Q HN 0.403 nan 8.270 nan 0.000 0.422 167 I N 0.916 121.468 120.570 -0.030 0.000 2.133 167 I HA -0.261 3.909 4.170 0.000 0.000 0.238 167 I C 2.454 178.524 176.117 -0.078 0.000 1.074 167 I CA 1.079 62.343 61.300 -0.060 0.000 1.342 167 I CB -0.514 37.420 38.000 -0.110 0.000 1.053 167 I HN 0.284 nan 8.210 nan 0.000 0.404 168 I N -0.478 120.037 120.570 -0.091 0.000 2.335 168 I HA -0.243 3.927 4.170 0.000 0.000 0.251 168 I C 1.665 177.764 176.117 -0.030 0.000 1.129 168 I CA 1.809 63.067 61.300 -0.069 0.000 1.402 168 I CB -0.642 37.317 38.000 -0.068 0.000 1.069 168 I HN 0.252 nan 8.210 nan 0.000 0.424 169 N N 2.049 120.735 118.700 -0.022 0.000 2.463 169 N HA 0.199 4.939 4.740 0.000 0.000 0.181 169 N C 1.155 176.661 175.510 -0.008 0.000 1.078 169 N CA 0.771 53.815 53.050 -0.011 0.000 0.902 169 N CB -0.191 38.292 38.487 -0.006 0.000 0.970 169 N HN 0.548 nan 8.380 nan 0.000 0.451 170 A N 0.000 122.814 122.820 -0.009 0.000 2.254 170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 170 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 170 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486