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 3boj_1_A DATA FIRST_RESID 14 DATA SEQUENCE LTPDQIVAAL QERGWQAEIV TEFSLLNEMV DVDPQGILKC VDGRGSDNTQ DATA SEQUENCE FCGPKMPGGI YAIAHNRGVT TLEGLKQITK EVASKGHVPS VHGDHSSDML DATA SEQUENCE GCGFFKLWVT GRFDDMGYPR PQFDADQGAK AVENAGGVIE MHHGSHAEKV DATA SEQUENCE VYINLVENKT LEPDEDDQRF IVDGWAAGKF GLDVPKFLIA AAATVEMLGG DATA SEQUENCE PKKAKIVIP 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.885 176.870 0.024 0.000 1.165 14 L CA 0.000 54.853 54.840 0.021 0.000 0.813 14 L CB 0.000 42.073 42.059 0.024 0.000 0.961 15 T N -1.899 112.667 114.554 0.019 0.000 2.874 15 T HA 0.434 4.748 4.350 -0.060 0.000 0.281 15 T C -2.120 172.594 174.700 0.023 0.000 0.994 15 T CA -1.713 60.399 62.100 0.021 0.000 1.015 15 T CB 1.752 70.630 68.868 0.017 0.000 1.028 15 T HN 0.307 nan 8.240 nan 0.000 0.523 16 P HA -0.114 nan 4.420 nan 0.000 0.215 16 P C 1.472 178.784 177.300 0.019 0.000 1.153 16 P CA 1.165 64.282 63.100 0.030 0.000 0.853 16 P CB -0.025 31.697 31.700 0.038 0.000 0.788 17 D N -0.407 120.003 120.400 0.017 0.000 2.178 17 D HA -0.210 4.394 4.640 -0.060 0.000 0.201 17 D C 1.697 177.999 176.300 0.004 0.000 0.980 17 D CA 1.152 55.159 54.000 0.012 0.000 0.842 17 D CB -0.741 40.067 40.800 0.014 0.000 0.948 17 D HN 0.274 nan 8.370 nan 0.000 0.472 18 Q N 0.098 119.900 119.800 0.004 0.000 2.119 18 Q HA -0.013 4.291 4.340 -0.060 0.000 0.201 18 Q C 2.636 178.626 176.000 -0.017 0.000 0.972 18 Q CA 0.793 56.594 55.803 -0.003 0.000 0.847 18 Q CB 0.079 28.818 28.738 0.001 0.000 0.903 18 Q HN 0.414 nan 8.270 nan 0.000 0.433 19 I N -0.205 120.354 120.570 -0.017 0.000 2.252 19 I HA -0.239 3.895 4.170 -0.060 0.000 0.245 19 I C 2.188 178.264 176.117 -0.068 0.000 1.102 19 I CA 0.715 61.988 61.300 -0.045 0.000 1.385 19 I CB -0.247 37.736 38.000 -0.028 0.000 1.064 19 I HN 0.030 nan 8.210 nan 0.000 0.414 20 V N 1.233 121.126 119.914 -0.036 0.000 2.287 20 V HA -0.328 3.756 4.120 -0.060 0.000 0.248 20 V C 2.759 178.835 176.094 -0.029 0.000 1.053 20 V CA 2.158 64.442 62.300 -0.028 0.000 1.027 20 V CB -1.022 30.803 31.823 0.003 0.000 0.646 20 V HN 0.505 nan 8.190 nan 0.000 0.447 21 A N -0.139 122.669 122.820 -0.020 0.000 1.902 21 A HA -0.120 4.164 4.320 -0.060 0.000 0.217 21 A C 2.422 179.988 177.584 -0.029 0.000 1.181 21 A CA 2.116 54.145 52.037 -0.013 0.000 0.623 21 A CB -0.809 18.188 19.000 -0.006 0.000 0.818 21 A HN 0.588 nan 8.150 nan 0.000 0.443 22 A N -0.354 122.434 122.820 -0.053 0.000 1.933 22 A HA -0.031 4.253 4.320 -0.060 0.000 0.218 22 A C 2.163 179.673 177.584 -0.125 0.000 1.175 22 A CA 1.515 53.508 52.037 -0.073 0.000 0.628 22 A CB -0.539 18.412 19.000 -0.082 0.000 0.814 22 A HN 0.481 nan 8.150 nan 0.000 0.444 23 L N -1.193 119.913 121.223 -0.196 0.000 2.109 23 L HA -0.192 4.113 4.340 -0.060 0.000 0.207 23 L C 2.828 179.663 176.870 -0.059 0.000 1.086 23 L CA 1.264 55.895 54.840 -0.348 0.000 0.760 23 L CB -0.593 41.151 42.059 -0.524 0.000 0.910 23 L HN 0.458 nan 8.230 nan 0.000 0.437 24 Q N 0.045 119.853 119.800 0.013 0.000 2.124 24 Q HA -0.224 4.081 4.340 -0.060 0.000 0.202 24 Q C 1.976 178.022 176.000 0.076 0.000 0.977 24 Q CA 1.373 57.225 55.803 0.082 0.000 0.850 24 Q CB -0.056 28.713 28.738 0.052 0.000 0.901 24 Q HN 0.520 nan 8.270 nan 0.000 0.429 25 E N 0.329 120.552 120.200 0.038 0.000 2.265 25 E HA -0.140 4.174 4.350 -0.060 0.000 0.196 25 E C 1.427 178.066 176.600 0.065 0.000 0.996 25 E CA 0.542 56.965 56.400 0.038 0.000 0.832 25 E CB 0.078 29.788 29.700 0.015 0.000 0.756 25 E HN 0.244 nan 8.360 nan 0.000 0.491 26 R N -0.571 119.989 120.500 0.100 0.000 2.317 26 R HA 0.089 4.393 4.340 -0.060 0.000 0.208 26 R C 0.856 177.314 176.300 0.263 0.000 0.914 26 R CA 0.485 56.690 56.100 0.175 0.000 1.060 26 R CB 0.738 31.157 30.300 0.200 0.000 1.015 26 R HN 0.186 nan 8.270 nan 0.000 0.498 27 G N 0.268 109.200 108.800 0.219 0.000 2.131 27 G HA2 -0.206 3.718 3.960 -0.060 0.000 0.223 27 G HA3 -0.206 3.718 3.960 -0.060 0.000 0.223 27 G C -0.539 174.471 174.900 0.184 0.000 0.990 27 G CA -0.451 44.743 45.100 0.157 0.000 0.671 27 G HN 0.172 nan 8.290 nan 0.000 0.521 28 W N 0.524 121.814 121.300 -0.017 0.000 2.375 28 W HA 0.671 5.336 4.660 0.009 0.000 0.336 28 W C 0.634 177.144 176.519 -0.015 0.000 1.160 28 W CA -0.762 56.571 57.345 -0.020 0.000 1.266 28 W CB 0.788 30.234 29.460 -0.024 0.000 1.195 28 W HN 0.216 nan 8.180 nan 0.000 0.599 29 Q N 1.797 121.729 119.800 0.219 0.000 2.256 29 Q HA 0.640 4.944 4.340 -0.060 0.000 0.254 29 Q C -0.981 175.132 176.000 0.188 0.000 0.916 29 Q CA -0.274 55.610 55.803 0.135 0.000 0.932 29 Q CB 1.003 29.778 28.738 0.062 0.000 1.207 29 Q HN 0.566 nan 8.270 nan 0.000 0.426 30 A N 4.153 127.051 122.820 0.130 0.000 2.520 30 A HA 0.628 4.913 4.320 -0.060 0.000 0.298 30 A C -1.568 176.053 177.584 0.061 0.000 1.051 30 A CA -0.693 51.406 52.037 0.104 0.000 0.690 30 A CB 1.600 20.646 19.000 0.077 0.000 1.281 30 A HN 0.881 nan 8.150 nan 0.000 0.402 31 E N 1.409 121.639 120.200 0.050 0.000 2.433 31 E HA 0.694 5.008 4.350 -0.060 0.000 0.278 31 E C -1.555 175.075 176.600 0.049 0.000 0.976 31 E CA -0.864 55.562 56.400 0.044 0.000 0.793 31 E CB 1.505 31.230 29.700 0.043 0.000 1.311 31 E HN 0.475 nan 8.360 nan 0.000 0.460 32 I N 1.817 122.418 120.570 0.052 0.000 2.353 32 I HA 0.387 4.521 4.170 -0.060 0.000 0.293 32 I C -0.073 176.091 176.117 0.077 0.000 0.992 32 I CA -0.950 60.389 61.300 0.064 0.000 1.268 32 I CB 1.556 39.589 38.000 0.054 0.000 1.387 32 I HN 0.489 nan 8.210 nan 0.000 0.478 33 V N 1.758 121.732 119.914 0.099 0.000 3.040 33 V HA 0.740 4.824 4.120 -0.060 0.000 0.312 33 V C -0.079 176.085 176.094 0.117 0.000 1.115 33 V CA -0.592 61.776 62.300 0.114 0.000 0.998 33 V CB 1.708 33.617 31.823 0.144 0.000 1.042 33 V HN 0.788 nan 8.190 nan 0.000 0.433 34 T N -1.756 112.870 114.554 0.121 0.000 2.927 34 T HA 0.438 4.752 4.350 -0.060 0.000 0.281 34 T C 0.820 175.590 174.700 0.117 0.000 0.998 34 T CA 0.398 62.573 62.100 0.124 0.000 1.019 34 T CB 1.735 70.698 68.868 0.158 0.000 1.061 34 T HN 1.011 nan 8.240 nan 0.000 0.518 35 E N -0.002 120.262 120.200 0.107 0.000 2.077 35 E HA -0.159 4.156 4.350 -0.060 0.000 0.193 35 E C 1.564 178.217 176.600 0.089 0.000 0.989 35 E CA 0.986 57.432 56.400 0.076 0.000 0.800 35 E CB -0.231 29.507 29.700 0.063 0.000 0.746 35 E HN 0.708 nan 8.360 nan 0.000 0.452 36 F N 1.783 121.738 119.950 0.008 0.000 2.126 36 F HA -0.228 4.264 4.527 -0.059 0.000 0.299 36 F C 2.504 178.312 175.800 0.013 0.000 1.096 36 F CA 1.971 59.975 58.000 0.007 0.000 1.255 36 F CB -0.677 38.328 39.000 0.008 0.000 0.997 36 F HN 0.087 nan 8.300 nan 0.000 0.479 37 S N 0.088 115.750 115.700 -0.063 0.000 2.465 37 S HA -0.171 4.263 4.470 -0.060 0.000 0.241 37 S C 1.820 176.321 174.600 -0.166 0.000 1.000 37 S CA 1.461 59.577 58.200 -0.140 0.000 0.964 37 S CB -1.022 62.203 63.200 0.042 0.000 0.763 37 S HN 0.535 nan 8.310 nan 0.000 0.512 38 L N 0.279 121.418 121.223 -0.141 0.000 2.529 38 L HA 0.327 4.631 4.340 -0.060 0.000 0.223 38 L C 1.307 178.079 176.870 -0.164 0.000 1.113 38 L CA -0.045 54.719 54.840 -0.127 0.000 0.861 38 L CB -0.631 41.363 42.059 -0.109 0.000 1.012 38 L HN 0.267 nan 8.230 nan 0.000 0.461 39 L N 0.034 121.115 121.223 -0.237 0.000 6.223 39 L HA -0.441 3.863 4.340 -0.060 0.000 0.053 39 L C 1.549 178.352 176.870 -0.112 0.000 2.244 39 L CA 1.535 56.250 54.840 -0.208 0.000 1.647 39 L CB -1.063 40.871 42.059 -0.209 0.000 2.769 39 L HN 0.563 nan 8.230 nan 0.000 1.016 40 N N 0.406 119.051 118.700 -0.092 0.000 2.571 40 N HA -0.109 4.595 4.740 -0.060 0.000 0.189 40 N C 1.086 176.554 175.510 -0.071 0.000 1.154 40 N CA 1.548 54.558 53.050 -0.066 0.000 0.907 40 N CB -0.192 38.262 38.487 -0.055 0.000 0.977 40 N HN 0.617 nan 8.380 nan 0.000 0.449 41 E N -0.167 119.979 120.200 -0.090 0.000 2.152 41 E HA 0.056 4.371 4.350 -0.060 0.000 0.192 41 E C 0.410 176.954 176.600 -0.094 0.000 0.983 41 E CA 0.382 56.721 56.400 -0.102 0.000 0.818 41 E CB 0.100 29.715 29.700 -0.142 0.000 0.758 41 E HN 0.379 nan 8.360 nan 0.000 0.467 42 M N 2.012 121.563 119.600 -0.081 0.000 2.188 42 M HA 0.092 4.536 4.480 -0.060 0.000 0.354 42 M C -0.104 176.178 176.300 -0.031 0.000 1.342 42 M CA 0.003 55.271 55.300 -0.053 0.000 1.117 42 M CB 0.900 33.475 32.600 -0.041 0.000 1.670 42 M HN -0.140 nan 8.290 nan 0.000 0.466 43 V N 1.151 121.060 119.914 -0.009 0.000 2.864 43 V HA 0.560 4.644 4.120 -0.060 0.000 0.314 43 V C -0.335 175.769 176.094 0.018 0.000 1.073 43 V CA -1.150 61.153 62.300 0.005 0.000 0.956 43 V CB 2.043 33.876 31.823 0.017 0.000 1.023 43 V HN 0.653 nan 8.190 nan 0.000 0.435 44 D N 1.802 122.211 120.400 0.014 0.000 2.382 44 D HA 0.309 4.913 4.640 -0.060 0.000 0.245 44 D C 0.016 176.350 176.300 0.058 0.000 1.120 44 D CA 0.102 54.109 54.000 0.012 0.000 0.890 44 D CB 2.084 42.886 40.800 0.003 0.000 1.201 44 D HN 0.500 nan 8.370 nan 0.000 0.433 45 V N 2.243 122.204 119.914 0.080 0.000 2.572 45 V HA -0.040 4.044 4.120 -0.060 0.000 0.291 45 V C 0.351 176.527 176.094 0.137 0.000 1.039 45 V CA 0.073 62.472 62.300 0.165 0.000 1.055 45 V CB 1.273 33.268 31.823 0.287 0.000 0.969 45 V HN 0.505 nan 8.190 nan 0.000 0.482 46 D N 5.782 126.270 120.400 0.147 0.000 2.217 46 D HA 0.404 5.008 4.640 -0.060 0.000 0.243 46 D C -1.814 174.558 176.300 0.121 0.000 1.054 46 D CA -2.163 51.902 54.000 0.108 0.000 0.838 46 D CB 2.290 43.150 40.800 0.099 0.000 1.162 46 D HN 0.163 nan 8.370 nan 0.000 0.472 47 P HA -0.124 nan 4.420 nan 0.000 0.221 47 P C 0.602 177.930 177.300 0.047 0.000 1.145 47 P CA 1.164 64.280 63.100 0.026 0.000 0.795 47 P CB 0.184 31.871 31.700 -0.021 0.000 0.775 48 Q N -1.040 118.790 119.800 0.049 0.000 2.403 48 Q HA 0.141 4.445 4.340 -0.060 0.000 0.203 48 Q C 1.074 177.096 176.000 0.035 0.000 0.932 48 Q CA -0.112 55.711 55.803 0.034 0.000 0.945 48 Q CB -0.007 28.744 28.738 0.023 0.000 1.045 48 Q HN 0.183 nan 8.270 nan 0.000 0.511 49 G N 1.418 110.263 108.800 0.075 0.000 2.420 49 G HA2 0.445 4.370 3.960 -0.060 0.000 0.284 49 G HA3 0.445 4.370 3.960 -0.060 0.000 0.284 49 G C 0.010 174.948 174.900 0.063 0.000 1.177 49 G CA -0.685 44.452 45.100 0.061 0.000 0.841 49 G HN 0.278 nan 8.290 nan 0.000 0.527 50 I N -0.051 120.520 120.570 0.002 0.000 2.575 50 I HA 0.402 4.536 4.170 -0.060 0.000 0.285 50 I C 0.110 176.234 176.117 0.012 0.000 1.085 50 I CA -0.785 60.516 61.300 0.003 0.000 1.403 50 I CB 1.247 39.221 38.000 -0.044 0.000 1.409 50 I HN 0.298 nan 8.210 nan 0.000 0.557 51 L N 7.278 128.502 121.223 0.001 0.000 2.385 51 L HA 0.345 4.649 4.340 -0.060 0.000 0.281 51 L C -0.016 176.819 176.870 -0.058 0.000 1.106 51 L CA -0.025 54.775 54.840 -0.067 0.000 0.856 51 L CB -0.065 41.923 42.059 -0.119 0.000 1.186 51 L HN 0.892 nan 8.230 nan 0.000 0.453 52 K N 3.942 124.317 120.400 -0.040 0.000 2.372 52 K HA 0.586 4.871 4.320 -0.060 0.000 0.251 52 K C -0.301 176.297 176.600 -0.003 0.000 1.055 52 K CA -0.927 55.355 56.287 -0.010 0.000 0.879 52 K CB 0.787 33.291 32.500 0.006 0.000 1.384 52 K HN 0.588 nan 8.250 nan 0.000 0.465 53 C N -0.457 118.852 119.300 0.015 0.000 2.705 53 C HA 0.257 4.681 4.460 -0.060 0.000 0.365 53 C C 1.798 176.798 174.990 0.017 0.000 1.353 53 C CA -0.131 58.886 59.018 -0.000 0.000 2.339 53 C CB -0.204 27.463 27.740 -0.121 0.000 2.576 53 C HN 0.692 nan 8.230 nan 0.000 0.716 54 V N -1.668 118.282 119.914 0.061 0.000 3.608 54 V HA 0.111 4.195 4.120 -0.060 0.000 0.269 54 V C 0.903 177.164 176.094 0.279 0.000 1.245 54 V CA 0.893 63.291 62.300 0.163 0.000 1.138 54 V CB -1.220 30.699 31.823 0.160 0.000 0.841 54 V HN 0.961 nan 8.190 nan 0.000 0.451 55 D N 1.952 122.444 120.400 0.154 0.000 2.506 55 D HA 0.046 4.651 4.640 -0.060 0.000 0.234 55 D C 1.245 177.510 176.300 -0.058 0.000 1.143 55 D CA 1.322 55.350 54.000 0.047 0.000 0.871 55 D CB 1.668 42.293 40.800 -0.292 0.000 1.190 55 D HN 0.350 nan 8.370 nan 0.000 0.459 56 G N 3.758 112.421 108.800 -0.230 0.000 3.042 56 G HA2 -0.009 3.915 3.960 -0.060 0.000 0.212 56 G HA3 -0.009 3.915 3.960 -0.060 0.000 0.212 56 G C 0.865 175.715 174.900 -0.083 0.000 1.166 56 G CA -0.192 44.808 45.100 -0.167 0.000 0.767 56 G HN 0.373 nan 8.290 nan 0.000 0.546 57 R N -0.197 120.264 120.500 -0.065 0.000 2.637 57 R HA 0.442 4.746 4.340 -0.060 0.000 0.269 57 R C 0.984 177.268 176.300 -0.027 0.000 1.089 57 R CA -0.054 56.014 56.100 -0.053 0.000 1.177 57 R CB 0.512 30.742 30.300 -0.118 0.000 1.091 57 R HN 0.135 nan 8.270 nan 0.000 0.540 58 G N -0.076 108.608 108.800 -0.192 0.000 2.606 58 G HA2 0.319 4.243 3.960 -0.060 0.000 0.252 58 G HA3 0.319 4.243 3.960 -0.060 0.000 0.252 58 G C -0.398 174.136 174.900 -0.611 0.000 1.206 58 G CA -0.131 44.797 45.100 -0.287 0.000 0.861 58 G HN 0.584 nan 8.290 nan 0.000 0.561 59 S N -1.359 114.122 115.700 -0.365 0.000 2.727 59 S HA 0.412 4.846 4.470 -0.060 0.000 0.278 59 S C -0.138 174.427 174.600 -0.060 0.000 1.186 59 S CA 0.047 58.026 58.200 -0.368 0.000 0.836 59 S CB 1.687 64.446 63.200 -0.735 0.000 1.186 59 S HN 0.591 nan 8.310 nan 0.000 0.499 60 D N 0.054 120.412 120.400 -0.070 0.000 2.325 60 D HA 0.139 4.743 4.640 -0.060 0.000 0.225 60 D C 0.181 176.436 176.300 -0.075 0.000 1.096 60 D CA -0.240 53.749 54.000 -0.019 0.000 0.844 60 D CB -0.901 39.892 40.800 -0.011 0.000 0.925 60 D HN 0.386 nan 8.370 nan 0.000 0.513 61 N N 0.528 119.148 118.700 -0.133 0.000 2.492 61 N HA 0.012 4.716 4.740 -0.060 0.000 0.262 61 N C 0.808 176.103 175.510 -0.358 0.000 1.202 61 N CA 0.683 53.594 53.050 -0.232 0.000 0.926 61 N CB 1.005 39.340 38.487 -0.253 0.000 1.078 61 N HN 0.121 nan 8.380 nan 0.000 0.454 62 T N -0.621 113.652 114.554 -0.469 0.000 3.043 62 T HA 0.174 4.488 4.350 -0.060 0.000 0.272 62 T C -0.015 174.197 174.700 -0.814 0.000 0.990 62 T CA -0.097 61.680 62.100 -0.538 0.000 0.897 62 T CB -0.097 68.662 68.868 -0.182 0.000 1.111 62 T HN 0.523 nan 8.240 nan 0.000 0.529 63 Q N 1.419 120.761 119.800 -0.764 0.000 2.509 63 Q HA 0.514 4.818 4.340 -0.060 0.000 0.236 63 Q C -1.215 174.505 176.000 -0.465 0.000 1.073 63 Q CA -0.602 54.920 55.803 -0.468 0.000 0.867 63 Q CB 0.516 29.121 28.738 -0.221 0.000 1.181 63 Q HN 0.450 nan 8.270 nan 0.000 0.526 64 F N -0.795 119.166 119.950 0.019 0.000 2.368 64 F HA 0.233 4.724 4.527 -0.061 0.000 0.315 64 F C 1.075 176.900 175.800 0.042 0.000 1.145 64 F CA -0.810 57.204 58.000 0.024 0.000 1.095 64 F CB 0.927 39.936 39.000 0.015 0.000 1.286 64 F HN 0.519 nan 8.300 nan 0.000 0.530 65 C N 1.098 120.561 119.300 0.271 0.000 4.497 65 C HA -0.046 4.378 4.460 -0.060 0.000 0.292 65 C C 0.709 175.805 174.990 0.176 0.000 1.366 65 C CA -0.203 58.927 59.018 0.187 0.000 1.987 65 C CB -2.686 25.152 27.740 0.162 0.000 1.241 65 C HN 1.207 nan 8.230 nan 0.000 0.788 66 G N 0.136 109.027 108.800 0.152 0.000 2.491 66 G HA2 0.688 4.612 3.960 -0.060 0.000 0.327 66 G HA3 0.688 4.612 3.960 -0.060 0.000 0.327 66 G C -2.546 172.411 174.900 0.094 0.000 1.189 66 G CA -1.043 44.143 45.100 0.142 0.000 0.956 66 G HN 0.196 nan 8.290 nan 0.000 0.491 67 P HA 0.202 nan 4.420 nan 0.000 0.272 67 P C -0.748 176.498 177.300 -0.089 0.000 1.223 67 P CA -0.205 62.839 63.100 -0.094 0.000 0.784 67 P CB 0.632 32.093 31.700 -0.398 0.000 0.923 68 K N 3.463 123.826 120.400 -0.062 0.000 2.235 68 K HA 0.593 4.877 4.320 -0.060 0.000 0.266 68 K C -0.163 176.412 176.600 -0.041 0.000 0.980 68 K CA -0.098 56.176 56.287 -0.023 0.000 0.849 68 K CB 1.307 33.835 32.500 0.047 0.000 1.098 68 K HN 0.547 nan 8.250 nan 0.000 0.445 69 M N 2.467 122.035 119.600 -0.053 0.000 2.484 69 M HA 0.313 4.758 4.480 -0.060 0.000 0.289 69 M C -2.624 173.575 176.300 -0.169 0.000 1.206 69 M CA -2.142 53.131 55.300 -0.046 0.000 0.892 69 M CB 2.816 35.395 32.600 -0.036 0.000 1.712 69 M HN 0.081 nan 8.290 nan 0.000 0.462 70 P HA 0.044 nan 4.420 nan 0.000 0.260 70 P C 0.704 177.625 177.300 -0.632 0.000 1.185 70 P CA 1.273 64.005 63.100 -0.614 0.000 0.763 70 P CB 0.227 31.244 31.700 -1.138 0.000 0.776 71 G N 2.860 111.630 108.800 -0.049 0.000 2.168 71 G HA2 -0.087 3.837 3.960 -0.060 0.000 0.257 71 G HA3 -0.087 3.837 3.960 -0.060 0.000 0.257 71 G C 0.771 175.826 174.900 0.258 0.000 0.997 71 G CA 0.513 45.848 45.100 0.392 0.000 0.708 71 G HN 0.977 nan 8.290 nan 0.000 0.520 72 G N 0.031 108.867 108.800 0.060 0.000 2.531 72 G HA2 -0.236 3.689 3.960 -0.060 0.000 0.274 72 G HA3 -0.236 3.689 3.960 -0.060 0.000 0.274 72 G C 1.279 176.121 174.900 -0.097 0.000 1.159 72 G CA 1.704 46.790 45.100 -0.024 0.000 0.969 72 G HN 1.832 nan 8.290 nan 0.000 0.554 73 I N -1.905 118.571 120.570 -0.157 0.000 2.916 73 I HA 0.107 4.241 4.170 -0.060 0.000 0.267 73 I C 2.234 178.343 176.117 -0.013 0.000 1.263 73 I CA 1.515 62.713 61.300 -0.170 0.000 1.471 73 I CB -0.349 37.532 38.000 -0.198 0.000 1.089 73 I HN 0.411 nan 8.210 nan 0.000 0.468 74 Y N 2.199 122.582 120.300 0.138 0.000 2.403 74 Y HA -0.072 4.441 4.550 -0.061 0.000 0.291 74 Y C 2.828 178.800 175.900 0.119 0.000 1.143 74 Y CA 0.647 58.945 58.100 0.330 0.000 1.257 74 Y CB -0.877 37.975 38.460 0.654 0.000 0.984 74 Y HN 0.302 nan 8.280 nan 0.000 0.550 75 A N -0.006 122.802 122.820 -0.019 0.000 1.933 75 A HA -0.158 4.126 4.320 -0.060 0.000 0.218 75 A C 2.274 179.860 177.584 0.002 0.000 1.175 75 A CA 1.683 53.589 52.037 -0.218 0.000 0.628 75 A CB -0.923 17.949 19.000 -0.213 0.000 0.814 75 A HN 0.457 nan 8.150 nan 0.000 0.444 76 I N -0.519 120.047 120.570 -0.008 0.000 2.233 76 I HA -0.204 3.931 4.170 -0.060 0.000 0.243 76 I C 2.981 179.154 176.117 0.093 0.000 1.093 76 I CA 0.923 62.218 61.300 -0.008 0.000 1.380 76 I CB -0.369 37.537 38.000 -0.156 0.000 1.067 76 I HN 0.331 nan 8.210 nan 0.000 0.413 77 A N 0.270 123.204 122.820 0.189 0.000 1.883 77 A HA -0.304 3.981 4.320 -0.060 0.000 0.217 77 A C 2.381 180.105 177.584 0.233 0.000 1.186 77 A CA 1.981 54.212 52.037 0.322 0.000 0.624 77 A CB -1.177 18.192 19.000 0.614 0.000 0.822 77 A HN 0.553 nan 8.150 nan 0.000 0.444 78 H N 0.084 119.034 119.070 -0.200 0.000 2.321 78 H HA -0.151 4.370 4.556 -0.059 0.000 0.300 78 H C 2.121 177.361 175.328 -0.147 0.000 1.087 78 H CA 1.789 57.427 56.048 -0.684 0.000 1.319 78 H CB -0.318 28.751 29.762 -1.155 0.000 1.379 78 H HN 0.571 nan 8.280 nan 0.000 0.501 79 N N 0.918 119.626 118.700 0.014 0.000 2.166 79 N HA -0.143 4.562 4.740 -0.060 0.000 0.186 79 N C 1.726 177.281 175.510 0.074 0.000 1.019 79 N CA 0.897 54.010 53.050 0.106 0.000 0.856 79 N CB -0.080 38.502 38.487 0.159 0.000 0.993 79 N HN 0.449 nan 8.380 nan 0.000 0.426 80 R N -0.638 119.911 120.500 0.081 0.000 2.297 80 R HA 0.101 4.405 4.340 -0.060 0.000 0.197 80 R C 0.978 177.337 176.300 0.097 0.000 0.943 80 R CA 0.541 56.691 56.100 0.083 0.000 1.038 80 R CB 0.146 30.507 30.300 0.101 0.000 0.957 80 R HN 0.288 nan 8.270 nan 0.000 0.484 81 G N 1.165 110.044 108.800 0.131 0.000 2.176 81 G HA2 -0.237 3.687 3.960 -0.060 0.000 0.252 81 G HA3 -0.237 3.687 3.960 -0.060 0.000 0.252 81 G C -0.009 175.035 174.900 0.240 0.000 1.024 81 G CA -0.015 45.195 45.100 0.183 0.000 0.755 81 G HN 0.143 nan 8.290 nan 0.000 0.507 82 V N 1.448 121.538 119.914 0.294 0.000 2.389 82 V HA 0.523 4.608 4.120 -0.060 0.000 0.264 82 V C 1.396 177.757 176.094 0.444 0.000 1.049 82 V CA 0.905 63.389 62.300 0.306 0.000 0.932 82 V CB 1.093 33.080 31.823 0.273 0.000 1.011 82 V HN 0.752 nan 8.190 nan 0.000 0.475 83 T N -0.433 114.327 114.554 0.342 0.000 3.084 83 T HA 0.146 4.460 4.350 -0.060 0.000 0.270 83 T C 0.560 175.494 174.700 0.389 0.000 1.008 83 T CA 0.240 62.528 62.100 0.314 0.000 0.900 83 T CB 0.121 69.071 68.868 0.137 0.000 1.084 83 T HN 0.679 nan 8.240 nan 0.000 0.538 84 T N -0.454 114.312 114.554 0.353 0.000 2.945 84 T HA 0.643 4.958 4.350 -0.060 0.000 0.286 84 T C 1.227 176.013 174.700 0.143 0.000 1.025 84 T CA -0.993 61.276 62.100 0.282 0.000 1.039 84 T CB 1.445 70.404 68.868 0.152 0.000 1.068 84 T HN 0.036 nan 8.240 nan 0.000 0.497 85 L N 0.167 121.378 121.223 -0.019 0.000 2.093 85 L HA -0.010 4.295 4.340 -0.060 0.000 0.208 85 L C 2.897 179.699 176.870 -0.114 0.000 1.085 85 L CA 1.466 56.149 54.840 -0.262 0.000 0.755 85 L CB -0.509 41.421 42.059 -0.216 0.000 0.904 85 L HN 0.807 nan 8.230 nan 0.000 0.435 86 E N 0.640 120.825 120.200 -0.024 0.000 2.077 86 E HA -0.162 4.152 4.350 -0.060 0.000 0.193 86 E C 2.128 178.739 176.600 0.018 0.000 0.989 86 E CA 1.525 57.923 56.400 -0.003 0.000 0.800 86 E CB -0.410 29.302 29.700 0.020 0.000 0.746 86 E HN 0.313 nan 8.360 nan 0.000 0.452 87 G N 0.575 109.409 108.800 0.056 0.000 2.422 87 G HA2 -0.237 3.687 3.960 -0.060 0.000 0.218 87 G HA3 -0.237 3.687 3.960 -0.060 0.000 0.218 87 G C 1.510 176.460 174.900 0.082 0.000 1.146 87 G CA 0.891 46.045 45.100 0.091 0.000 0.769 87 G HN 0.352 nan 8.290 nan 0.000 0.547 88 L N 0.865 122.119 121.223 0.051 0.000 2.083 88 L HA 0.075 4.379 4.340 -0.060 0.000 0.209 88 L C 2.674 179.529 176.870 -0.024 0.000 1.083 88 L CA 2.378 57.232 54.840 0.025 0.000 0.752 88 L CB -0.469 41.526 42.059 -0.106 0.000 0.899 88 L HN 0.289 nan 8.230 nan 0.000 0.433 89 K N -1.331 119.042 120.400 -0.045 0.000 2.057 89 K HA -0.214 4.070 4.320 -0.060 0.000 0.207 89 K C 2.015 178.610 176.600 -0.008 0.000 1.049 89 K CA 1.503 57.767 56.287 -0.038 0.000 0.931 89 K CB -0.083 32.395 32.500 -0.037 0.000 0.714 89 K HN 0.362 nan 8.250 nan 0.000 0.440 90 Q N 0.597 120.405 119.800 0.013 0.000 2.119 90 Q HA -0.096 4.208 4.340 -0.060 0.000 0.201 90 Q C 2.205 178.227 176.000 0.037 0.000 0.972 90 Q CA 1.258 57.078 55.803 0.029 0.000 0.847 90 Q CB -0.162 28.601 28.738 0.041 0.000 0.903 90 Q HN 0.470 nan 8.270 nan 0.000 0.433 91 I N 0.437 121.030 120.570 0.038 0.000 2.315 91 I HA -0.225 3.909 4.170 -0.060 0.000 0.248 91 I C 2.033 178.150 176.117 -0.000 0.000 1.117 91 I CA 1.076 62.393 61.300 0.030 0.000 1.404 91 I CB -0.292 37.729 38.000 0.034 0.000 1.071 91 I HN 0.149 nan 8.210 nan 0.000 0.419 92 T N 0.760 115.305 114.554 -0.015 0.000 2.708 92 T HA -0.190 4.124 4.350 -0.060 0.000 0.266 92 T C 1.903 176.604 174.700 0.003 0.000 1.037 92 T CA 1.355 63.437 62.100 -0.029 0.000 1.146 92 T CB -0.146 68.694 68.868 -0.046 0.000 0.865 92 T HN 0.312 nan 8.240 nan 0.000 0.435 93 K N 0.773 121.180 120.400 0.013 0.000 2.097 93 K HA -0.091 4.193 4.320 -0.060 0.000 0.205 93 K C 2.449 179.081 176.600 0.054 0.000 1.050 93 K CA 1.113 57.416 56.287 0.026 0.000 0.938 93 K CB -0.108 32.404 32.500 0.021 0.000 0.718 93 K HN 0.466 nan 8.250 nan 0.000 0.442 94 E N 1.008 121.252 120.200 0.073 0.000 2.051 94 E HA -0.182 4.132 4.350 -0.060 0.000 0.192 94 E C 1.959 178.679 176.600 0.200 0.000 0.991 94 E CA 1.219 57.694 56.400 0.125 0.000 0.799 94 E CB 0.123 29.910 29.700 0.145 0.000 0.748 94 E HN 0.017 nan 8.360 nan 0.000 0.449 95 V N 1.418 121.442 119.914 0.183 0.000 2.332 95 V HA -0.284 3.800 4.120 -0.060 0.000 0.248 95 V C 2.532 178.754 176.094 0.214 0.000 1.055 95 V CA 1.888 64.344 62.300 0.262 0.000 1.038 95 V CB -0.843 31.007 31.823 0.045 0.000 0.651 95 V HN 0.464 nan 8.190 nan 0.000 0.450 96 A N 0.605 123.492 122.820 0.111 0.000 1.933 96 A HA -0.216 4.068 4.320 -0.060 0.000 0.218 96 A C 2.506 180.121 177.584 0.053 0.000 1.175 96 A CA 2.272 54.351 52.037 0.070 0.000 0.628 96 A CB -0.718 18.304 19.000 0.037 0.000 0.814 96 A HN 0.707 nan 8.150 nan 0.000 0.444 97 S N -0.631 115.107 115.700 0.063 0.000 2.481 97 S HA -0.015 4.419 4.470 -0.060 0.000 0.231 97 S C 1.304 175.917 174.600 0.022 0.000 0.996 97 S CA 1.120 59.341 58.200 0.036 0.000 0.942 97 S CB -0.226 62.998 63.200 0.040 0.000 0.768 97 S HN 0.576 nan 8.310 nan 0.000 0.520 98 K N 0.808 121.241 120.400 0.056 0.000 2.446 98 K HA 0.338 4.622 4.320 -0.060 0.000 0.203 98 K C 0.789 177.311 176.600 -0.130 0.000 1.027 98 K CA 0.273 56.558 56.287 -0.004 0.000 1.166 98 K CB 0.207 32.714 32.500 0.011 0.000 0.869 98 K HN 0.498 nan 8.250 nan 0.000 0.504 99 G N 1.972 110.676 108.800 -0.160 0.000 2.132 99 G HA2 -0.185 3.740 3.960 -0.060 0.000 0.228 99 G HA3 -0.185 3.740 3.960 -0.060 0.000 0.228 99 G C -0.465 174.083 174.900 -0.588 0.000 1.000 99 G CA -0.382 44.514 45.100 -0.341 0.000 0.693 99 G HN 0.415 nan 8.290 nan 0.000 0.515 100 H N -1.569 117.566 119.070 0.109 0.000 2.961 100 H HA 0.496 5.017 4.556 -0.058 0.000 0.371 100 H C -0.489 174.874 175.328 0.058 0.000 1.190 100 H CA -0.624 55.483 56.048 0.099 0.000 1.138 100 H CB 1.973 31.820 29.762 0.142 0.000 1.816 100 H HN 0.132 nan 8.280 nan 0.000 0.551 101 V N 4.881 124.884 119.914 0.149 0.000 2.408 101 V HA 0.146 4.230 4.120 -0.060 0.000 0.267 101 V C -1.886 174.235 176.094 0.045 0.000 1.047 101 V CA -1.361 60.978 62.300 0.064 0.000 0.937 101 V CB 0.859 32.696 31.823 0.024 0.000 0.999 101 V HN 0.518 nan 8.190 nan 0.000 0.472 102 P HA 0.223 nan 4.420 nan 0.000 0.271 102 P C -0.494 176.772 177.300 -0.056 0.000 1.216 102 P CA 0.138 63.219 63.100 -0.030 0.000 0.771 102 P CB 1.342 33.017 31.700 -0.041 0.000 0.864 103 S N 1.758 117.411 115.700 -0.079 0.000 2.607 103 S HA 0.772 5.206 4.470 -0.060 0.000 0.273 103 S C -0.578 173.957 174.600 -0.108 0.000 1.148 103 S CA -0.669 57.486 58.200 -0.076 0.000 0.833 103 S CB 1.506 64.683 63.200 -0.039 0.000 1.130 103 S HN 0.457 nan 8.310 nan 0.000 0.470 104 V N -0.688 119.173 119.914 -0.088 0.000 3.159 104 V HA 0.956 5.040 4.120 -0.060 0.000 0.308 104 V C -0.829 175.342 176.094 0.128 0.000 1.190 104 V CA -0.758 61.497 62.300 -0.075 0.000 1.037 104 V CB 0.822 32.409 31.823 -0.394 0.000 1.060 104 V HN 1.530 nan 8.190 nan 0.000 0.437 105 H N -0.090 119.050 119.070 0.117 0.000 2.931 105 H HA 1.020 5.540 4.556 -0.061 0.000 0.331 105 H C -0.264 175.177 175.328 0.189 0.000 1.273 105 H CA -0.210 55.937 56.048 0.165 0.000 1.171 105 H CB 1.966 31.895 29.762 0.278 0.000 1.898 105 H HN 1.362 nan 8.280 nan 0.000 0.562 106 G N -1.245 107.596 108.800 0.069 0.000 2.634 106 G HA2 0.423 4.347 3.960 -0.060 0.000 0.309 106 G HA3 0.423 4.347 3.960 -0.060 0.000 0.309 106 G C -1.343 173.668 174.900 0.184 0.000 1.299 106 G CA -0.180 44.917 45.100 -0.005 0.000 0.798 106 G HN 0.908 nan 8.290 nan 0.000 0.490 107 D N -3.742 116.714 120.400 0.093 0.000 1.412 107 D HA 0.092 4.696 4.640 -0.060 0.000 0.786 107 D C -0.154 176.043 176.300 -0.172 0.000 0.571 107 D CA 0.117 54.133 54.000 0.028 0.000 1.290 107 D CB 0.308 41.194 40.800 0.143 0.000 1.180 107 D HN 0.449 nan 8.370 nan 0.000 0.439 108 H N -0.450 118.670 119.070 0.083 0.000 3.099 108 H HA 0.690 5.209 4.556 -0.061 0.000 0.342 108 H C -1.725 173.636 175.328 0.055 0.000 1.054 108 H CA -0.632 55.454 56.048 0.064 0.000 1.328 108 H CB 2.019 31.818 29.762 0.061 0.000 1.876 108 H HN 0.088 nan 8.280 nan 0.000 0.495 109 S N 1.795 117.610 115.700 0.191 0.000 2.446 109 S HA 0.150 4.584 4.470 -0.060 0.000 0.230 109 S C 0.281 174.936 174.600 0.093 0.000 1.051 109 S CA -0.137 58.134 58.200 0.118 0.000 1.113 109 S CB 0.122 63.376 63.200 0.091 0.000 1.184 109 S HN 0.629 nan 8.310 nan 0.000 0.435 110 S N 1.999 117.744 115.700 0.074 0.000 2.540 110 S HA 0.153 4.587 4.470 -0.060 0.000 0.218 110 S C 0.614 175.236 174.600 0.036 0.000 0.977 110 S CA 0.230 58.461 58.200 0.052 0.000 0.918 110 S CB -0.003 63.219 63.200 0.038 0.000 0.806 110 S HN 0.754 nan 8.310 nan 0.000 0.496 111 D N 0.518 120.940 120.400 0.037 0.000 2.500 111 D HA 0.186 4.791 4.640 -0.060 0.000 0.217 111 D C 0.823 177.140 176.300 0.028 0.000 1.159 111 D CA -0.141 53.873 54.000 0.025 0.000 0.828 111 D CB -0.352 40.458 40.800 0.015 0.000 1.039 111 D HN 0.364 nan 8.370 nan 0.000 0.512 112 M N -0.158 119.467 119.600 0.042 0.000 2.907 112 M HA -0.227 4.218 4.480 -0.060 0.000 0.186 112 M C 0.355 176.693 176.300 0.063 0.000 0.631 112 M CA 0.614 55.944 55.300 0.049 0.000 0.700 112 M CB -1.646 30.977 32.600 0.038 0.000 2.523 112 M HN 0.089 nan 8.290 nan 0.000 0.323 113 L N -0.317 120.941 121.223 0.057 0.000 2.592 113 L HA 0.308 4.613 4.340 -0.060 0.000 0.227 113 L C 1.578 178.529 176.870 0.133 0.000 1.127 113 L CA 0.560 55.435 54.840 0.058 0.000 0.884 113 L CB -0.271 41.790 42.059 0.003 0.000 1.065 113 L HN 0.690 nan 8.230 nan 0.000 0.457 114 G N 0.208 109.090 108.800 0.138 0.000 2.553 114 G HA2 -0.284 3.641 3.960 -0.060 0.000 0.242 114 G HA3 -0.284 3.641 3.960 -0.060 0.000 0.242 114 G C -0.301 174.674 174.900 0.124 0.000 1.277 114 G CA -0.312 44.882 45.100 0.158 0.000 0.910 114 G HN 0.483 nan 8.290 nan 0.000 0.576 115 C N -2.408 116.962 119.300 0.117 0.000 3.336 115 C HA 1.067 5.491 4.460 -0.060 0.000 0.339 115 C C 1.671 176.740 174.990 0.132 0.000 1.468 115 C CA 0.664 59.745 59.018 0.105 0.000 1.287 115 C CB 1.110 28.909 27.740 0.098 0.000 1.682 115 C HN 3.167 nan 8.230 nan 0.000 0.451 116 G N 0.740 109.659 108.800 0.198 0.000 2.614 116 G HA2 -0.312 3.612 3.960 -0.060 0.000 0.303 116 G HA3 -0.312 3.612 3.960 -0.060 0.000 0.303 116 G C 0.246 175.310 174.900 0.273 0.000 1.270 116 G CA 1.403 46.679 45.100 0.293 0.000 0.988 116 G HN 1.961 nan 8.290 nan 0.000 0.551 117 F N 0.301 120.381 119.950 0.216 0.000 2.095 117 F HA 0.067 4.556 4.527 -0.063 0.000 0.298 117 F C 2.434 178.346 175.800 0.187 0.000 1.104 117 F CA 2.665 60.766 58.000 0.170 0.000 1.232 117 F CB -0.459 38.625 39.000 0.141 0.000 0.987 117 F HN 0.365 nan 8.300 nan 0.000 0.475 118 F N 1.318 121.332 119.950 0.107 0.000 2.126 118 F HA -0.191 4.300 4.527 -0.061 0.000 0.299 118 F C 2.526 178.244 175.800 -0.137 0.000 1.096 118 F CA 2.227 60.166 58.000 -0.101 0.000 1.255 118 F CB -0.648 38.266 39.000 -0.144 0.000 0.997 118 F HN -0.010 nan 8.300 nan 0.000 0.479 119 K N 0.321 120.706 120.400 -0.025 0.000 2.097 119 K HA -0.163 4.122 4.320 -0.060 0.000 0.206 119 K C 2.092 178.569 176.600 -0.205 0.000 1.049 119 K CA 1.675 57.895 56.287 -0.112 0.000 0.933 119 K CB -0.306 32.199 32.500 0.009 0.000 0.717 119 K HN 0.382 nan 8.250 nan 0.000 0.442 120 L N -0.371 120.744 121.223 -0.180 0.000 2.046 120 L HA -0.194 4.110 4.340 -0.060 0.000 0.208 120 L C 2.443 179.196 176.870 -0.196 0.000 1.077 120 L CA 1.035 55.736 54.840 -0.232 0.000 0.747 120 L CB -0.571 41.328 42.059 -0.266 0.000 0.896 120 L HN 0.425 nan 8.230 nan 0.000 0.432 121 W N 0.983 121.988 121.300 -0.491 0.000 2.378 121 W HA -0.159 4.465 4.660 -0.060 0.000 0.313 121 W C 2.512 178.743 176.519 -0.479 0.000 1.197 121 W CA 2.004 59.081 57.345 -0.448 0.000 1.304 121 W CB -0.753 28.222 29.460 -0.808 0.000 1.148 121 W HN 0.087 nan 8.180 nan 0.000 0.494 122 V N -0.079 119.418 119.914 -0.696 0.000 2.759 122 V HA -0.132 3.952 4.120 -0.060 0.000 0.256 122 V C 1.718 177.596 176.094 -0.361 0.000 1.080 122 V CA 2.406 64.293 62.300 -0.687 0.000 1.101 122 V CB -1.838 29.520 31.823 -0.774 0.000 0.698 122 V HN 0.287 nan 8.190 nan 0.000 0.477 123 T N -2.798 111.597 114.554 -0.265 0.000 3.188 123 T HA 0.458 4.773 4.350 -0.060 0.000 0.250 123 T C 1.549 176.166 174.700 -0.138 0.000 1.077 123 T CA 0.543 62.537 62.100 -0.177 0.000 0.967 123 T CB -0.098 68.680 68.868 -0.149 0.000 1.006 123 T HN 1.561 nan 8.240 nan 0.000 0.552 124 G N 2.312 111.044 108.800 -0.114 0.000 2.153 124 G HA2 -0.305 3.619 3.960 -0.060 0.000 0.252 124 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.252 124 G C 1.103 175.966 174.900 -0.061 0.000 0.994 124 G CA 0.122 45.195 45.100 -0.045 0.000 0.698 124 G HN 0.455 nan 8.290 nan 0.000 0.521 125 R N -0.687 119.708 120.500 -0.175 0.000 2.241 125 R HA 0.069 4.374 4.340 -0.060 0.000 0.224 125 R C 1.484 177.536 176.300 -0.414 0.000 1.101 125 R CA 0.964 56.857 56.100 -0.344 0.000 0.995 125 R CB -0.492 29.486 30.300 -0.538 0.000 0.870 125 R HN 0.547 nan 8.270 nan 0.000 0.463 126 F N 0.156 120.116 119.950 0.017 0.000 2.653 126 F HA 0.159 4.651 4.527 -0.060 0.000 0.304 126 F C 1.335 177.251 175.800 0.193 0.000 1.092 126 F CA -0.528 57.534 58.000 0.104 0.000 1.279 126 F CB 0.191 39.224 39.000 0.055 0.000 1.044 126 F HN -0.159 nan 8.300 nan 0.000 0.564 127 D N 0.819 121.356 120.400 0.229 0.000 2.116 127 D HA -0.201 4.403 4.640 -0.060 0.000 0.193 127 D C 1.704 178.088 176.300 0.141 0.000 0.998 127 D CA 1.609 55.711 54.000 0.169 0.000 0.836 127 D CB -0.172 40.675 40.800 0.078 0.000 0.951 127 D HN 0.196 nan 8.370 nan 0.000 0.449 128 D N -0.306 120.161 120.400 0.111 0.000 2.218 128 D HA -0.100 4.504 4.640 -0.060 0.000 0.204 128 D C 1.706 178.066 176.300 0.101 0.000 0.976 128 D CA 0.587 54.635 54.000 0.081 0.000 0.853 128 D CB -0.176 40.657 40.800 0.055 0.000 0.939 128 D HN 0.331 nan 8.370 nan 0.000 0.481 129 M N -0.827 118.888 119.600 0.192 0.000 2.563 129 M HA 0.155 4.599 4.480 -0.060 0.000 0.231 129 M C 1.070 177.356 176.300 -0.022 0.000 1.136 129 M CA 0.347 55.751 55.300 0.173 0.000 1.026 129 M CB 0.643 33.495 32.600 0.420 0.000 1.597 129 M HN 0.044 nan 8.290 nan 0.000 0.495 130 G N -0.038 108.767 108.800 0.009 0.000 2.143 130 G HA2 -0.272 3.652 3.960 -0.060 0.000 0.249 130 G HA3 -0.272 3.652 3.960 -0.060 0.000 0.249 130 G C -0.337 174.471 174.900 -0.152 0.000 0.981 130 G CA -0.387 44.655 45.100 -0.096 0.000 0.665 130 G HN 0.461 nan 8.290 nan 0.000 0.528 131 Y N 1.585 121.899 120.300 0.024 0.000 2.299 131 Y HA 0.501 5.015 4.550 -0.059 0.000 0.326 131 Y C -1.011 174.957 175.900 0.114 0.000 1.164 131 Y CA -1.661 56.442 58.100 0.005 0.000 1.234 131 Y CB 0.966 39.375 38.460 -0.085 0.000 1.219 131 Y HN 0.064 nan 8.280 nan 0.000 0.497 132 P HA 0.262 nan 4.420 nan 0.000 0.279 132 P C -0.741 176.740 177.300 0.301 0.000 1.252 132 P CA -0.643 62.589 63.100 0.221 0.000 0.811 132 P CB 1.104 32.905 31.700 0.169 0.000 1.035 133 R N 1.433 121.968 120.500 0.059 0.000 2.500 133 R HA 0.423 4.728 4.340 -0.060 0.000 0.275 133 R C -2.146 173.868 176.300 -0.476 0.000 1.051 133 R CA -1.903 54.058 56.100 -0.232 0.000 1.088 133 R CB -0.686 29.473 30.300 -0.235 0.000 1.063 133 R HN 0.395 nan 8.270 nan 0.000 0.511 134 P HA 0.105 nan 4.420 nan 0.000 0.272 134 P C -0.477 176.413 177.300 -0.682 0.000 1.223 134 P CA -0.074 62.345 63.100 -1.135 0.000 0.784 134 P CB 0.502 31.083 31.700 -1.865 0.000 0.923 135 Q N 1.674 121.236 119.800 -0.398 0.000 2.341 135 Q HA 0.340 4.644 4.340 -0.060 0.000 0.325 135 Q C -0.690 175.345 176.000 0.057 0.000 0.920 135 Q CA -0.158 55.576 55.803 -0.116 0.000 1.065 135 Q CB -0.411 28.346 28.738 0.033 0.000 1.218 135 Q HN 0.482 nan 8.270 nan 0.000 0.434 136 F N -2.575 117.351 119.950 -0.039 0.000 2.741 136 F HA 0.473 4.964 4.527 -0.060 0.000 0.311 136 F C -1.285 174.554 175.800 0.064 0.000 1.149 136 F CA -1.814 56.191 58.000 0.010 0.000 0.930 136 F CB 0.682 39.697 39.000 0.024 0.000 1.312 136 F HN -0.110 nan 8.300 nan 0.000 0.450 137 D N 0.836 121.398 120.400 0.271 0.000 2.440 137 D HA 0.605 5.209 4.640 -0.060 0.000 0.258 137 D C 0.985 177.438 176.300 0.255 0.000 1.092 137 D CA -0.305 53.830 54.000 0.225 0.000 1.016 137 D CB 1.189 42.064 40.800 0.124 0.000 1.141 137 D HN 0.818 nan 8.370 nan 0.000 0.552 138 A N -0.121 122.805 122.820 0.178 0.000 1.940 138 A HA -0.212 4.072 4.320 -0.060 0.000 0.219 138 A C 1.772 179.332 177.584 -0.039 0.000 1.176 138 A CA 2.177 54.143 52.037 -0.117 0.000 0.631 138 A CB -1.098 17.914 19.000 0.020 0.000 0.814 138 A HN 0.758 nan 8.150 nan 0.000 0.446 139 D N -1.061 119.358 120.400 0.031 0.000 2.123 139 D HA -0.134 4.470 4.640 -0.060 0.000 0.200 139 D C 2.170 178.479 176.300 0.016 0.000 0.976 139 D CA 1.412 55.424 54.000 0.020 0.000 0.831 139 D CB -0.135 40.682 40.800 0.029 0.000 0.974 139 D HN 0.581 nan 8.370 nan 0.000 0.469 140 Q N -0.372 119.459 119.800 0.051 0.000 2.084 140 Q HA -0.058 4.246 4.340 -0.060 0.000 0.202 140 Q C 2.286 178.251 176.000 -0.057 0.000 0.978 140 Q CA 1.322 57.140 55.803 0.025 0.000 0.844 140 Q CB -0.253 28.540 28.738 0.091 0.000 0.898 140 Q HN 0.386 nan 8.270 nan 0.000 0.426 141 G N 0.773 109.562 108.800 -0.018 0.000 2.418 141 G HA2 -0.235 3.689 3.960 -0.060 0.000 0.217 141 G HA3 -0.235 3.689 3.960 -0.060 0.000 0.217 141 G C 1.506 176.349 174.900 -0.096 0.000 1.158 141 G CA 0.859 45.878 45.100 -0.135 0.000 0.771 141 G HN 0.420 nan 8.290 nan 0.000 0.545 142 A N 0.810 123.598 122.820 -0.054 0.000 1.902 142 A HA -0.018 4.267 4.320 -0.060 0.000 0.217 142 A C 2.307 179.851 177.584 -0.067 0.000 1.181 142 A CA 2.010 54.011 52.037 -0.061 0.000 0.623 142 A CB -0.362 18.617 19.000 -0.034 0.000 0.818 142 A HN 0.381 nan 8.150 nan 0.000 0.443 143 K N -0.392 119.973 120.400 -0.058 0.000 2.097 143 K HA -0.030 4.254 4.320 -0.060 0.000 0.206 143 K C 2.307 178.864 176.600 -0.072 0.000 1.049 143 K CA 1.037 57.292 56.287 -0.053 0.000 0.933 143 K CB -0.307 32.170 32.500 -0.039 0.000 0.717 143 K HN 0.445 nan 8.250 nan 0.000 0.442 144 A N 0.965 123.721 122.820 -0.105 0.000 1.902 144 A HA -0.126 4.159 4.320 -0.060 0.000 0.217 144 A C 2.356 179.875 177.584 -0.108 0.000 1.181 144 A CA 1.412 53.376 52.037 -0.121 0.000 0.623 144 A CB -0.636 18.246 19.000 -0.196 0.000 0.818 144 A HN 0.068 nan 8.150 nan 0.000 0.443 145 V N -0.095 119.746 119.914 -0.122 0.000 2.307 145 V HA -0.257 3.827 4.120 -0.060 0.000 0.245 145 V C 2.526 178.572 176.094 -0.080 0.000 1.045 145 V CA 2.305 64.537 62.300 -0.113 0.000 1.024 145 V CB -0.675 31.056 31.823 -0.153 0.000 0.651 145 V HN 0.772 nan 8.190 nan 0.000 0.449 146 E N 0.334 120.492 120.200 -0.070 0.000 2.077 146 E HA -0.236 4.078 4.350 -0.060 0.000 0.193 146 E C 1.923 178.497 176.600 -0.043 0.000 0.989 146 E CA 1.363 57.732 56.400 -0.051 0.000 0.800 146 E CB -0.061 29.613 29.700 -0.043 0.000 0.746 146 E HN 0.568 nan 8.360 nan 0.000 0.452 147 N N 0.024 118.697 118.700 -0.046 0.000 2.459 147 N HA -0.075 4.629 4.740 -0.060 0.000 0.181 147 N C 0.893 176.382 175.510 -0.034 0.000 1.046 147 N CA 0.985 54.013 53.050 -0.037 0.000 0.904 147 N CB 0.126 38.591 38.487 -0.038 0.000 0.964 147 N HN 0.169 nan 8.380 nan 0.000 0.444 148 A N -0.605 122.191 122.820 -0.041 0.000 2.345 148 A HA 0.518 4.802 4.320 -0.060 0.000 0.225 148 A C 1.362 178.930 177.584 -0.027 0.000 1.243 148 A CA 0.502 52.520 52.037 -0.033 0.000 0.875 148 A CB -0.059 18.918 19.000 -0.039 0.000 0.929 148 A HN 0.249 nan 8.150 nan 0.000 0.502 149 G N -2.008 106.775 108.800 -0.029 0.000 2.163 149 G HA2 0.006 3.930 3.960 -0.060 0.000 0.213 149 G HA3 0.006 3.930 3.960 -0.060 0.000 0.213 149 G C 0.674 175.558 174.900 -0.027 0.000 0.991 149 G CA 0.107 45.193 45.100 -0.023 0.000 0.653 149 G HN 1.261 nan 8.290 nan 0.000 0.518 150 G N -1.195 107.582 108.800 -0.039 0.000 2.537 150 G HA2 0.702 4.626 3.960 -0.060 0.000 0.297 150 G HA3 0.702 4.626 3.960 -0.060 0.000 0.297 150 G C -0.363 174.509 174.900 -0.047 0.000 1.310 150 G CA -0.014 45.058 45.100 -0.046 0.000 1.027 150 G HN 0.934 nan 8.290 nan 0.000 0.505 151 V N 0.443 120.327 119.914 -0.051 0.000 2.628 151 V HA 0.401 4.485 4.120 -0.060 0.000 0.306 151 V C -0.586 175.482 176.094 -0.044 0.000 1.045 151 V CA -0.762 61.509 62.300 -0.048 0.000 0.905 151 V CB 1.793 33.585 31.823 -0.052 0.000 0.997 151 V HN 0.439 nan 8.190 nan 0.000 0.436 152 I N 3.258 123.808 120.570 -0.033 0.000 2.339 152 I HA 0.449 4.583 4.170 -0.060 0.000 0.290 152 I C 0.123 176.240 176.117 0.000 0.000 0.994 152 I CA -0.314 60.978 61.300 -0.012 0.000 1.191 152 I CB 1.427 39.420 38.000 -0.013 0.000 1.343 152 I HN 0.778 nan 8.210 nan 0.000 0.458 153 E N 6.987 127.213 120.200 0.045 0.000 2.191 153 E HA 0.476 4.790 4.350 -0.060 0.000 0.278 153 E C -1.244 175.406 176.600 0.084 0.000 0.972 153 E CA -0.714 55.699 56.400 0.021 0.000 0.804 153 E CB 1.261 30.968 29.700 0.012 0.000 1.110 153 E HN 0.324 nan 8.360 nan 0.000 0.394 154 M N 3.641 123.237 119.600 -0.006 0.000 2.181 154 M HA 0.296 4.740 4.480 -0.060 0.000 0.323 154 M C -0.996 175.279 176.300 -0.042 0.000 1.004 154 M CA -0.690 54.639 55.300 0.048 0.000 0.941 154 M CB 0.995 33.606 32.600 0.019 0.000 1.579 154 M HN 0.604 nan 8.290 nan 0.000 0.427 155 H N 1.369 120.464 119.070 0.042 0.000 2.499 155 H HA 0.650 5.171 4.556 -0.058 0.000 0.352 155 H C -0.382 174.917 175.328 -0.048 0.000 1.237 155 H CA 0.142 56.145 56.048 -0.075 0.000 1.343 155 H CB 0.925 30.648 29.762 -0.065 0.000 1.578 155 H HN 0.660 nan 8.280 nan 0.000 0.577 156 H N -2.017 117.117 119.070 0.108 0.000 3.008 156 H HA 0.617 5.138 4.556 -0.059 0.000 0.354 156 H C 0.167 175.525 175.328 0.051 0.000 1.252 156 H CA -0.994 55.088 56.048 0.057 0.000 1.117 156 H CB 0.849 30.625 29.762 0.022 0.000 1.857 156 H HN 0.963 nan 8.280 nan 0.000 0.547 157 G N -0.007 108.940 108.800 0.245 0.000 2.728 157 G HA2 0.060 3.985 3.960 -0.060 0.000 0.294 157 G HA3 0.060 3.985 3.960 -0.060 0.000 0.294 157 G C -0.844 174.077 174.900 0.034 0.000 1.342 157 G CA -0.355 44.834 45.100 0.149 0.000 0.866 157 G HN 0.875 nan 8.290 nan 0.000 0.534 158 S N -0.002 115.703 115.700 0.009 0.000 2.638 158 S HA 0.643 5.078 4.470 -0.060 0.000 0.298 158 S C -0.055 174.508 174.600 -0.061 0.000 1.111 158 S CA -0.757 57.429 58.200 -0.023 0.000 1.027 158 S CB 1.106 64.325 63.200 0.031 0.000 1.064 158 S HN 0.632 nan 8.310 nan 0.000 0.525 159 H N 1.179 120.255 119.070 0.009 0.000 2.886 159 H HA 0.306 4.828 4.556 -0.057 0.000 0.329 159 H C 0.308 175.613 175.328 -0.039 0.000 1.044 159 H CA 0.199 56.225 56.048 -0.035 0.000 1.456 159 H CB 0.755 30.518 29.762 0.000 0.000 1.464 159 H HN 0.721 nan 8.280 nan 0.000 0.573 160 A N 3.833 126.681 122.820 0.047 0.000 2.543 160 A HA 0.145 4.429 4.320 -0.060 0.000 0.279 160 A C 0.160 177.726 177.584 -0.030 0.000 0.917 160 A CA -0.517 51.528 52.037 0.013 0.000 1.036 160 A CB 0.152 19.157 19.000 0.007 0.000 1.227 160 A HN 0.578 nan 8.150 nan 0.000 0.503 161 E N 0.848 120.990 120.200 -0.097 0.000 2.414 161 E HA 0.186 4.501 4.350 -0.060 0.000 0.263 161 E C 0.637 177.224 176.600 -0.022 0.000 1.000 161 E CA 0.411 56.720 56.400 -0.153 0.000 0.914 161 E CB 0.698 30.085 29.700 -0.520 0.000 0.948 161 E HN 0.400 nan 8.360 nan 0.000 0.444 162 K N 1.093 121.493 120.400 0.001 0.000 2.354 162 K HA 0.258 4.542 4.320 -0.060 0.000 0.194 162 K C -0.054 176.555 176.600 0.015 0.000 1.045 162 K CA 0.010 56.305 56.287 0.012 0.000 1.026 162 K CB 1.029 33.537 32.500 0.013 0.000 0.866 162 K HN 0.252 nan 8.250 nan 0.000 0.530 163 V N 0.183 120.120 119.914 0.038 0.000 3.282 163 V HA 0.323 4.407 4.120 -0.060 0.000 0.295 163 V C -1.953 174.196 176.094 0.091 0.000 1.451 163 V CA -0.915 61.385 62.300 -0.000 0.000 1.062 163 V CB 2.473 34.213 31.823 -0.137 0.000 1.128 163 V HN -0.257 nan 8.190 nan 0.000 0.456 164 V N 3.608 123.566 119.914 0.073 0.000 2.487 164 V HA 0.540 4.624 4.120 -0.060 0.000 0.298 164 V C -1.349 174.760 176.094 0.025 0.000 1.028 164 V CA -0.579 61.843 62.300 0.203 0.000 0.860 164 V CB 1.563 33.594 31.823 0.347 0.000 0.991 164 V HN 0.754 nan 8.190 nan 0.000 0.427 165 Y N 4.585 124.996 120.300 0.185 0.000 2.328 165 Y HA 0.589 5.109 4.550 -0.049 0.000 0.337 165 Y C 0.307 176.283 175.900 0.127 0.000 1.008 165 Y CA -0.574 57.610 58.100 0.140 0.000 1.129 165 Y CB 1.577 40.110 38.460 0.122 0.000 1.185 165 Y HN 0.468 nan 8.280 nan 0.000 0.476 166 I N 4.019 124.731 120.570 0.236 0.000 2.371 166 I HA 0.171 4.305 4.170 -0.060 0.000 0.282 166 I C -0.465 175.774 176.117 0.205 0.000 1.031 166 I CA -0.631 60.771 61.300 0.169 0.000 1.180 166 I CB 0.671 38.717 38.000 0.077 0.000 1.336 166 I HN 0.557 nan 8.210 nan 0.000 0.467 167 N N 6.676 125.518 118.700 0.236 0.000 2.422 167 N HA 0.291 4.995 4.740 -0.060 0.000 0.264 167 N C 0.227 175.939 175.510 0.336 0.000 1.063 167 N CA -0.106 53.106 53.050 0.270 0.000 0.959 167 N CB 1.028 39.695 38.487 0.299 0.000 1.087 167 N HN 0.551 nan 8.380 nan 0.000 0.483 168 L N 2.411 123.790 121.223 0.260 0.000 2.693 168 L HA 0.284 4.588 4.340 -0.060 0.000 0.235 168 L C -0.105 176.865 176.870 0.166 0.000 1.127 168 L CA -0.187 54.804 54.840 0.252 0.000 0.914 168 L CB 0.387 42.536 42.059 0.151 0.000 1.193 168 L HN 0.309 nan 8.230 nan 0.000 0.502 169 V N 1.494 121.456 119.914 0.080 0.000 2.397 169 V HA 0.031 4.115 4.120 -0.060 0.000 0.262 169 V C 0.573 176.341 176.094 -0.543 0.000 1.047 169 V CA -0.444 61.782 62.300 -0.124 0.000 1.003 169 V CB 0.173 31.951 31.823 -0.075 0.000 1.037 169 V HN 0.288 nan 8.190 nan 0.000 0.480 170 E N 5.234 125.081 120.200 -0.587 0.000 2.502 170 E HA -0.003 4.311 4.350 -0.060 0.000 0.261 170 E C 0.596 176.507 176.600 -1.148 0.000 0.974 170 E CA 0.144 55.917 56.400 -1.044 0.000 0.936 170 E CB 0.016 29.452 29.700 -0.440 0.000 0.926 170 E HN 0.704 nan 8.360 nan 0.000 0.459 171 N N 1.639 119.209 118.700 -1.884 0.000 2.741 171 N HA -0.194 4.510 4.740 -0.060 0.000 0.251 171 N C -0.992 174.259 175.510 -0.431 0.000 1.112 171 N CA 1.351 53.861 53.050 -0.899 0.000 0.750 171 N CB -0.818 37.424 38.487 -0.408 0.000 1.119 171 N HN 0.461 nan 8.380 nan 0.000 0.561 172 K N -0.943 119.188 120.400 -0.448 0.000 2.480 172 K HA 0.714 4.998 4.320 -0.060 0.000 0.258 172 K C -0.042 176.654 176.600 0.160 0.000 0.990 172 K CA -0.533 55.701 56.287 -0.089 0.000 0.857 172 K CB 2.821 35.250 32.500 -0.119 0.000 1.384 172 K HN 0.014 nan 8.250 nan 0.000 0.446 173 T N -0.028 114.618 114.554 0.153 0.000 2.665 173 T HA 0.574 4.888 4.350 -0.060 0.000 0.303 173 T C -1.888 172.863 174.700 0.086 0.000 1.334 173 T CA -0.662 61.557 62.100 0.199 0.000 1.011 173 T CB 0.923 69.934 68.868 0.237 0.000 1.573 173 T HN 0.382 nan 8.240 nan 0.000 0.492 174 L N 1.727 122.989 121.223 0.065 0.000 2.341 174 L HA 0.689 4.993 4.340 -0.060 0.000 0.267 174 L C -0.378 176.508 176.870 0.027 0.000 1.009 174 L CA -1.034 53.798 54.840 -0.013 0.000 0.819 174 L CB 2.034 44.023 42.059 -0.117 0.000 1.323 174 L HN 0.585 nan 8.230 nan 0.000 0.425 175 E N 1.348 121.550 120.200 0.004 0.000 2.222 175 E HA 0.461 4.776 4.350 -0.060 0.000 0.267 175 E C -2.427 174.187 176.600 0.022 0.000 0.963 175 E CA -1.968 54.451 56.400 0.032 0.000 0.837 175 E CB 1.431 31.135 29.700 0.006 0.000 1.183 175 E HN 0.236 nan 8.360 nan 0.000 0.403 176 P HA 0.104 nan 4.420 nan 0.000 0.272 176 P C -0.636 176.667 177.300 0.005 0.000 1.223 176 P CA 0.103 63.223 63.100 0.033 0.000 0.784 176 P CB 0.511 32.243 31.700 0.054 0.000 0.923 177 D N 1.088 121.488 120.400 0.001 0.000 2.402 177 D HA 0.024 4.629 4.640 -0.060 0.000 0.252 177 D C 0.883 177.181 176.300 -0.003 0.000 1.294 177 D CA -0.353 53.642 54.000 -0.007 0.000 0.948 177 D CB 0.765 41.561 40.800 -0.007 0.000 1.202 177 D HN 0.437 nan 8.370 nan 0.000 0.561 178 E N 1.683 121.885 120.200 0.003 0.000 2.331 178 E HA -0.171 4.144 4.350 -0.060 0.000 0.199 178 E C 0.027 176.635 176.600 0.012 0.000 1.008 178 E CA 0.911 57.315 56.400 0.007 0.000 0.843 178 E CB 0.233 29.953 29.700 0.034 0.000 0.761 178 E HN 0.268 nan 8.360 nan 0.000 0.507 179 D N 0.422 120.828 120.400 0.011 0.000 2.367 179 D HA 0.016 4.620 4.640 -0.060 0.000 0.207 179 D C -0.105 176.200 176.300 0.008 0.000 1.034 179 D CA 0.423 54.430 54.000 0.011 0.000 0.861 179 D CB 0.446 41.252 40.800 0.011 0.000 0.943 179 D HN 0.082 nan 8.370 nan 0.000 0.515 180 D N 1.117 121.521 120.400 0.007 0.000 2.714 180 D HA 0.055 4.660 4.640 -0.060 0.000 0.264 180 D C -0.543 175.767 176.300 0.016 0.000 1.231 180 D CA -0.275 53.733 54.000 0.013 0.000 0.802 180 D CB 0.253 41.063 40.800 0.018 0.000 1.319 180 D HN -0.142 nan 8.370 nan 0.000 0.528 181 Q N 1.707 121.506 119.800 -0.002 0.000 2.392 181 Q HA 0.383 4.687 4.340 -0.060 0.000 0.262 181 Q C 0.433 176.423 176.000 -0.015 0.000 1.003 181 Q CA -0.081 55.706 55.803 -0.027 0.000 0.888 181 Q CB 1.410 30.105 28.738 -0.072 0.000 1.260 181 Q HN 0.362 nan 8.270 nan 0.000 0.435 182 R N 0.979 121.465 120.500 -0.023 0.000 2.629 182 R HA 0.371 4.675 4.340 -0.060 0.000 0.266 182 R C -1.750 174.560 176.300 0.016 0.000 1.051 182 R CA -0.687 55.445 56.100 0.054 0.000 0.895 182 R CB 0.365 30.824 30.300 0.265 0.000 1.246 182 R HN 0.391 nan 8.270 nan 0.000 0.459 183 F N 1.424 121.455 119.950 0.135 0.000 2.384 183 F HA 0.548 5.026 4.527 -0.081 0.000 0.338 183 F C 0.614 176.517 175.800 0.172 0.000 1.103 183 F CA -0.377 57.697 58.000 0.122 0.000 1.157 183 F CB 1.081 40.140 39.000 0.098 0.000 1.167 183 F HN 0.307 nan 8.300 nan 0.000 0.529 184 I N 3.140 123.915 120.570 0.342 0.000 2.499 184 I HA 0.425 4.559 4.170 -0.060 0.000 0.288 184 I C -1.355 174.877 176.117 0.192 0.000 1.048 184 I CA -0.791 60.670 61.300 0.267 0.000 1.062 184 I CB 2.022 40.138 38.000 0.193 0.000 1.238 184 I HN 0.104 nan 8.210 nan 0.000 0.426 185 V N 4.444 124.462 119.914 0.173 0.000 2.443 185 V HA 0.292 4.376 4.120 -0.060 0.000 0.293 185 V C -0.728 175.439 176.094 0.123 0.000 1.021 185 V CA -0.701 61.667 62.300 0.112 0.000 0.848 185 V CB 1.874 33.734 31.823 0.062 0.000 0.998 185 V HN 0.591 nan 8.190 nan 0.000 0.424 186 D N 4.352 124.776 120.400 0.040 0.000 2.483 186 D HA 0.195 4.800 4.640 -0.060 0.000 0.220 186 D C 1.306 177.462 176.300 -0.239 0.000 1.173 186 D CA 0.239 54.172 54.000 -0.111 0.000 0.964 186 D CB 1.771 42.359 40.800 -0.353 0.000 1.046 186 D HN 0.719 nan 8.370 nan 0.000 0.517 187 G N 2.271 111.081 108.800 0.018 0.000 2.442 187 G HA2 -0.254 3.670 3.960 -0.060 0.000 0.219 187 G HA3 -0.254 3.670 3.960 -0.060 0.000 0.219 187 G C 1.434 176.259 174.900 -0.125 0.000 1.141 187 G CA 0.137 45.260 45.100 0.040 0.000 0.763 187 G HN 0.613 nan 8.290 nan 0.000 0.554 188 W N 0.916 122.209 121.300 -0.013 0.000 2.392 188 W HA 0.189 4.812 4.660 -0.061 0.000 0.279 188 W C 1.995 178.471 176.519 -0.071 0.000 1.225 188 W CA 0.838 58.161 57.345 -0.037 0.000 1.233 188 W CB -0.949 28.506 29.460 -0.009 0.000 1.122 188 W HN 0.294 nan 8.180 nan 0.000 0.561 189 A N 1.641 123.841 122.820 -1.033 0.000 2.066 189 A HA 0.148 4.432 4.320 -0.060 0.000 0.218 189 A C 2.357 179.692 177.584 -0.417 0.000 1.157 189 A CA 2.165 53.665 52.037 -0.896 0.000 0.670 189 A CB -0.883 17.459 19.000 -1.097 0.000 0.804 189 A HN 0.312 nan 8.150 nan 0.000 0.453 190 A N -0.189 122.260 122.820 -0.618 0.000 1.877 190 A HA 0.113 4.397 4.320 -0.060 0.000 0.216 190 A C 2.393 179.809 177.584 -0.279 0.000 1.186 190 A CA 1.868 53.488 52.037 -0.695 0.000 0.620 190 A CB -1.353 16.920 19.000 -1.212 0.000 0.822 190 A HN 0.684 nan 8.150 nan 0.000 0.443 191 G N -0.370 108.318 108.800 -0.186 0.000 2.422 191 G HA2 -0.276 3.648 3.960 -0.060 0.000 0.218 191 G HA3 -0.276 3.648 3.960 -0.060 0.000 0.218 191 G C 1.615 176.478 174.900 -0.062 0.000 1.146 191 G CA 1.244 46.300 45.100 -0.074 0.000 0.769 191 G HN 0.609 nan 8.290 nan 0.000 0.547 192 K N -0.439 119.918 120.400 -0.072 0.000 2.103 192 K HA -0.059 4.225 4.320 -0.060 0.000 0.207 192 K C 1.351 177.730 176.600 -0.368 0.000 1.048 192 K CA 1.023 57.206 56.287 -0.174 0.000 0.930 192 K CB -0.265 32.134 32.500 -0.169 0.000 0.716 192 K HN 0.331 nan 8.250 nan 0.000 0.444 193 F N 0.427 120.325 119.950 -0.086 0.000 2.664 193 F HA 0.262 4.753 4.527 -0.060 0.000 0.301 193 F C 1.109 176.875 175.800 -0.056 0.000 1.126 193 F CA 0.396 58.357 58.000 -0.066 0.000 1.373 193 F CB 0.621 39.563 39.000 -0.096 0.000 1.042 193 F HN 0.246 nan 8.300 nan 0.000 0.535 194 G N 1.315 110.129 108.800 0.023 0.000 2.283 194 G HA2 -0.302 3.622 3.960 -0.060 0.000 0.280 194 G HA3 -0.302 3.622 3.960 -0.060 0.000 0.280 194 G C 0.282 175.197 174.900 0.025 0.000 1.029 194 G CA -0.015 45.095 45.100 0.017 0.000 0.840 194 G HN 0.327 nan 8.290 nan 0.000 0.505 195 L N -0.496 120.729 121.223 0.003 0.000 2.468 195 L HA 0.357 4.661 4.340 -0.060 0.000 0.254 195 L C 0.780 177.651 176.870 0.001 0.000 1.171 195 L CA -0.787 54.053 54.840 -0.000 0.000 0.809 195 L CB 0.453 42.478 42.059 -0.057 0.000 1.155 195 L HN 0.128 nan 8.230 nan 0.000 0.473 196 D N 0.658 121.077 120.400 0.033 0.000 2.359 196 D HA 0.072 4.676 4.640 -0.060 0.000 0.250 196 D C 0.852 177.194 176.300 0.069 0.000 1.264 196 D CA -0.112 53.910 54.000 0.038 0.000 0.911 196 D CB 1.399 42.220 40.800 0.035 0.000 1.056 196 D HN 0.231 nan 8.370 nan 0.000 0.499 197 V N 6.004 125.943 119.914 0.041 0.000 2.343 197 V HA -0.154 3.930 4.120 -0.060 0.000 0.247 197 V C -0.712 175.456 176.094 0.123 0.000 1.051 197 V CA 1.381 63.722 62.300 0.068 0.000 1.036 197 V CB -1.204 30.631 31.823 0.019 0.000 0.654 197 V HN 0.510 nan 8.190 nan 0.000 0.451 198 P HA -0.136 nan 4.420 nan 0.000 0.215 198 P C 1.672 179.021 177.300 0.081 0.000 1.153 198 P CA 1.405 64.542 63.100 0.061 0.000 0.853 198 P CB -0.033 31.686 31.700 0.033 0.000 0.788 199 K N -1.578 118.880 120.400 0.097 0.000 2.057 199 K HA -0.157 4.127 4.320 -0.060 0.000 0.207 199 K C 2.028 178.730 176.600 0.169 0.000 1.049 199 K CA 1.286 57.649 56.287 0.126 0.000 0.931 199 K CB -0.746 31.819 32.500 0.109 0.000 0.714 199 K HN 0.087 nan 8.250 nan 0.000 0.440 200 F N 1.839 121.803 119.950 0.023 0.000 2.095 200 F HA -0.246 4.247 4.527 -0.056 0.000 0.298 200 F C 2.002 177.776 175.800 -0.043 0.000 1.104 200 F CA 1.185 59.174 58.000 -0.019 0.000 1.232 200 F CB -0.313 38.660 39.000 -0.044 0.000 0.987 200 F HN -0.061 nan 8.300 nan 0.000 0.475 201 L N 0.477 121.759 121.223 0.099 0.000 2.017 201 L HA -0.204 4.100 4.340 -0.060 0.000 0.208 201 L C 2.139 178.924 176.870 -0.142 0.000 1.073 201 L CA 1.772 56.583 54.840 -0.048 0.000 0.745 201 L CB -0.967 41.104 42.059 0.020 0.000 0.894 201 L HN 0.168 nan 8.230 nan 0.000 0.432 202 I N 0.241 120.777 120.570 -0.057 0.000 2.315 202 I HA -0.197 3.937 4.170 -0.060 0.000 0.248 202 I C 2.685 178.806 176.117 0.007 0.000 1.117 202 I CA 1.374 62.656 61.300 -0.031 0.000 1.404 202 I CB -1.994 36.026 38.000 0.033 0.000 1.071 202 I HN 0.402 nan 8.210 nan 0.000 0.419 203 A N 0.873 123.691 122.820 -0.003 0.000 1.930 203 A HA -0.061 4.224 4.320 -0.060 0.000 0.217 203 A C 2.575 180.115 177.584 -0.075 0.000 1.175 203 A CA 1.755 53.801 52.037 0.015 0.000 0.627 203 A CB -0.655 18.261 19.000 -0.139 0.000 0.815 203 A HN 0.394 nan 8.150 nan 0.000 0.443 204 A N -0.105 122.527 122.820 -0.315 0.000 1.898 204 A HA 0.193 4.478 4.320 -0.060 0.000 0.216 204 A C 2.495 179.985 177.584 -0.156 0.000 1.181 204 A CA 1.973 53.801 52.037 -0.347 0.000 0.620 204 A CB -0.968 17.705 19.000 -0.545 0.000 0.819 204 A HN 0.991 nan 8.150 nan 0.000 0.442 205 A N -0.031 122.702 122.820 -0.145 0.000 1.877 205 A HA 0.158 4.442 4.320 -0.060 0.000 0.216 205 A C 2.516 180.206 177.584 0.176 0.000 1.186 205 A CA 2.115 54.130 52.037 -0.038 0.000 0.620 205 A CB -1.084 17.743 19.000 -0.288 0.000 0.822 205 A HN 1.084 nan 8.150 nan 0.000 0.443 206 A N -1.074 121.818 122.820 0.119 0.000 1.933 206 A HA -0.088 4.196 4.320 -0.060 0.000 0.218 206 A C 2.282 179.903 177.584 0.062 0.000 1.175 206 A CA 2.313 54.421 52.037 0.119 0.000 0.628 206 A CB -1.244 17.852 19.000 0.161 0.000 0.814 206 A HN 0.442 nan 8.150 nan 0.000 0.444 207 T N -0.349 114.273 114.554 0.114 0.000 2.674 207 T HA -0.131 4.183 4.350 -0.060 0.000 0.265 207 T C 1.891 176.538 174.700 -0.089 0.000 1.039 207 T CA 1.673 63.824 62.100 0.086 0.000 1.150 207 T CB -0.460 68.506 68.868 0.163 0.000 0.864 207 T HN 0.164 nan 8.240 nan 0.000 0.427 208 V N 1.467 121.278 119.914 -0.172 0.000 2.343 208 V HA -0.194 3.891 4.120 -0.060 0.000 0.247 208 V C 2.464 178.411 176.094 -0.245 0.000 1.051 208 V CA 1.751 63.807 62.300 -0.408 0.000 1.036 208 V CB -0.645 30.966 31.823 -0.352 0.000 0.654 208 V HN 0.551 nan 8.190 nan 0.000 0.451 209 E N -0.252 119.894 120.200 -0.091 0.000 2.038 209 E HA -0.241 4.073 4.350 -0.060 0.000 0.195 209 E C 2.188 178.718 176.600 -0.117 0.000 1.000 209 E CA 1.637 57.972 56.400 -0.108 0.000 0.803 209 E CB -0.245 29.453 29.700 -0.004 0.000 0.750 209 E HN 0.524 nan 8.360 nan 0.000 0.448 210 M N 0.260 119.794 119.600 -0.111 0.000 2.476 210 M HA -0.060 4.384 4.480 -0.060 0.000 0.262 210 M C 1.674 177.910 176.300 -0.106 0.000 1.079 210 M CA 0.858 56.084 55.300 -0.123 0.000 1.104 210 M CB 0.096 32.590 32.600 -0.178 0.000 1.409 210 M HN 0.102 nan 8.290 nan 0.000 0.467 211 L N -0.444 120.711 121.223 -0.113 0.000 2.591 211 L HA 0.184 4.489 4.340 -0.060 0.000 0.228 211 L C 1.215 178.024 176.870 -0.102 0.000 1.133 211 L CA 0.114 54.893 54.840 -0.102 0.000 0.880 211 L CB -0.409 41.580 42.059 -0.117 0.000 1.033 211 L HN 0.579 nan 8.230 nan 0.000 0.450 212 G N 0.172 108.914 108.800 -0.096 0.000 2.136 212 G HA2 -0.222 3.703 3.960 -0.060 0.000 0.242 212 G HA3 -0.222 3.703 3.960 -0.060 0.000 0.242 212 G C 0.541 175.407 174.900 -0.057 0.000 0.989 212 G CA -0.068 44.987 45.100 -0.075 0.000 0.682 212 G HN 0.505 nan 8.290 nan 0.000 0.522 213 G N 0.019 108.781 108.800 -0.064 0.000 2.599 213 G HA2 0.657 4.581 3.960 -0.060 0.000 0.264 213 G HA3 0.657 4.581 3.960 -0.060 0.000 0.264 213 G C -1.575 173.255 174.900 -0.116 0.000 1.200 213 G CA -0.423 44.709 45.100 0.053 0.000 0.896 213 G HN 0.316 nan 8.290 nan 0.000 0.536 214 P HA 0.254 nan 4.420 nan 0.000 0.280 214 P C -0.772 176.209 177.300 -0.531 0.000 1.244 214 P CA -0.330 62.638 63.100 -0.221 0.000 0.784 214 P CB 1.377 33.019 31.700 -0.097 0.000 0.913 215 K N 3.352 123.306 120.400 -0.744 0.000 2.502 215 K HA 0.193 4.477 4.320 -0.060 0.000 0.244 215 K C 0.102 176.311 176.600 -0.652 0.000 1.249 215 K CA -0.033 55.357 56.287 -1.495 0.000 1.193 215 K CB -0.080 31.583 32.500 -1.395 0.000 1.674 215 K HN 0.297 nan 8.250 nan 0.000 0.302 216 K N 1.156 121.370 120.400 -0.311 0.000 2.578 216 K HA 0.507 4.791 4.320 -0.060 0.000 0.250 216 K C -1.217 175.507 176.600 0.206 0.000 0.955 216 K CA -0.596 55.710 56.287 0.031 0.000 0.825 216 K CB 2.170 34.646 32.500 -0.040 0.000 1.151 216 K HN 0.227 nan 8.250 nan 0.000 0.432 217 A N 2.982 125.974 122.820 0.287 0.000 2.401 217 A HA 0.628 4.912 4.320 -0.060 0.000 0.310 217 A C -1.172 176.432 177.584 0.034 0.000 1.075 217 A CA -0.848 51.301 52.037 0.187 0.000 0.746 217 A CB 1.167 20.296 19.000 0.214 0.000 1.277 217 A HN 0.632 nan 8.150 nan 0.000 0.425 218 K N 1.532 121.895 120.400 -0.061 0.000 2.450 218 K HA 0.481 4.765 4.320 -0.060 0.000 0.257 218 K C -1.543 175.105 176.600 0.080 0.000 0.953 218 K CA -0.505 55.762 56.287 -0.032 0.000 0.844 218 K CB 1.686 34.087 32.500 -0.166 0.000 1.103 218 K HN 0.504 nan 8.250 nan 0.000 0.429 219 I N 3.526 124.151 120.570 0.091 0.000 2.312 219 I HA 0.077 4.212 4.170 -0.060 0.000 0.291 219 I C -0.233 175.966 176.117 0.137 0.000 1.031 219 I CA -0.505 60.859 61.300 0.107 0.000 1.293 219 I CB 1.295 39.333 38.000 0.064 0.000 1.403 219 I HN 0.226 nan 8.210 nan 0.000 0.484 220 V N 7.710 127.729 119.914 0.174 0.000 2.406 220 V HA 0.433 4.517 4.120 -0.060 0.000 0.272 220 V C 0.322 176.488 176.094 0.119 0.000 1.043 220 V CA -0.535 61.861 62.300 0.159 0.000 0.915 220 V CB 0.515 32.444 31.823 0.176 0.000 0.988 220 V HN 0.600 nan 8.190 nan 0.000 0.466 221 I N 3.353 123.980 120.570 0.095 0.000 2.910 221 I HA 0.760 4.894 4.170 -0.060 0.000 0.310 221 I C -2.638 173.513 176.117 0.058 0.000 1.043 221 I CA -2.853 58.490 61.300 0.071 0.000 1.053 221 I CB 1.954 39.991 38.000 0.061 0.000 1.242 221 I HN 0.320 nan 8.210 nan 0.000 0.452 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.114 63.100 0.024 0.000 0.800 222 P CB 0.000 31.701 31.700 0.001 0.000 0.726