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 3e9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTFALTIVR HGETQYNRDK LLQGQGIDTP LSDTGHQQAA AAGRYLKDLH DATA SEQUENCE FTNVFVSNLQ RAIQTAEIIL GNNLHSSATE MILDPLLRER GFGVAEGRPK DATA SEQUENCE EHLKNMANAA GQSCRDYTPP GGETLEQVKT RFKMFLKSLF QRMFEEHGSA DATA SEQUENCE LSSVPSEADQ PVIAGLADDG AQNVPVHALM VSHGAFIRIS VRHLVEDLQC DATA SEQUENCE CLPAGLKMNQ VFSPCPNTGI SRFIFTIHRE ESVLRATRIQ GVFINRKDHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.618 123.941 121.223 0.165 0.000 2.341 2 L HA 0.832 5.193 4.340 0.035 0.000 0.278 2 L C -1.198 175.788 176.870 0.193 0.000 1.005 2 L CA 0.349 55.295 54.840 0.177 0.000 0.818 2 L CB 2.214 44.421 42.059 0.247 0.000 1.259 2 L HN 0.204 nan 8.230 nan 0.000 0.418 3 T N 6.037 120.680 114.554 0.148 0.000 2.779 3 T HA 0.700 5.071 4.350 0.035 0.000 0.280 3 T C -0.956 173.850 174.700 0.177 0.000 0.987 3 T CA -0.046 62.112 62.100 0.098 0.000 0.966 3 T CB 0.523 69.413 68.868 0.037 0.000 0.933 3 T HN 0.438 nan 8.240 nan 0.000 0.442 4 F N 0.624 120.610 119.950 0.060 0.000 2.631 4 F HA 0.876 5.424 4.527 0.034 0.000 0.308 4 F C -0.632 175.221 175.800 0.088 0.000 1.097 4 F CA -1.760 56.262 58.000 0.037 0.000 0.952 4 F CB 0.796 39.810 39.000 0.024 0.000 1.307 4 F HN 0.601 nan 8.300 nan 0.000 0.450 5 A N 2.684 125.561 122.820 0.095 0.000 2.304 5 A HA 0.731 5.072 4.320 0.035 0.000 0.301 5 A C -1.521 176.187 177.584 0.207 0.000 1.132 5 A CA -0.624 51.352 52.037 -0.102 0.000 0.819 5 A CB 1.183 19.775 19.000 -0.680 0.000 1.094 5 A HN 1.035 nan 8.150 nan 0.000 0.492 6 L N 1.931 123.346 121.223 0.320 0.000 2.372 6 L HA 0.558 4.919 4.340 0.035 0.000 0.274 6 L C -0.339 176.802 176.870 0.452 0.000 0.988 6 L CA 0.281 55.440 54.840 0.531 0.000 0.833 6 L CB 1.907 44.389 42.059 0.704 0.000 1.236 6 L HN 0.608 nan 8.230 nan 0.000 0.410 7 T N 6.479 121.346 114.554 0.521 0.000 2.767 7 T HA 0.621 4.992 4.350 0.035 0.000 0.284 7 T C -0.136 174.746 174.700 0.303 0.000 0.973 7 T CA -0.016 62.339 62.100 0.424 0.000 0.996 7 T CB 0.636 69.846 68.868 0.570 0.000 0.927 7 T HN 0.416 nan 8.240 nan 0.000 0.456 8 I N 3.297 124.026 120.570 0.265 0.000 2.406 8 I HA 0.517 4.708 4.170 0.035 0.000 0.290 8 I C -0.713 175.503 176.117 0.165 0.000 0.999 8 I CA -0.999 60.435 61.300 0.222 0.000 1.124 8 I CB 1.870 40.027 38.000 0.262 0.000 1.289 8 I HN 0.254 nan 8.210 nan 0.000 0.441 9 V N 6.060 126.035 119.914 0.101 0.000 2.531 9 V HA 0.438 4.579 4.120 0.035 0.000 0.301 9 V C 0.052 176.157 176.094 0.019 0.000 1.034 9 V CA -0.808 61.530 62.300 0.064 0.000 0.865 9 V CB 1.966 33.803 31.823 0.023 0.000 0.995 9 V HN 0.713 nan 8.190 nan 0.000 0.424 10 R N 2.566 123.069 120.500 0.004 0.000 2.490 10 R HA 0.296 4.657 4.340 0.035 0.000 0.280 10 R C 0.333 176.546 176.300 -0.146 0.000 1.077 10 R CA -0.476 55.578 56.100 -0.078 0.000 1.065 10 R CB 0.550 30.795 30.300 -0.092 0.000 1.003 10 R HN 1.012 nan 8.270 nan 0.000 0.470 11 H N 1.016 120.015 119.070 -0.118 0.000 2.895 11 H HA 0.194 4.770 4.556 0.035 0.000 0.371 11 H C 0.387 175.694 175.328 -0.034 0.000 1.219 11 H CA 0.042 56.027 56.048 -0.106 0.000 1.431 11 H CB 0.315 29.982 29.762 -0.159 0.000 1.414 11 H HN 0.719 nan 8.280 nan 0.000 0.617 12 G N 0.440 109.271 108.800 0.052 0.000 2.606 12 G HA2 0.080 4.061 3.960 0.035 0.000 0.252 12 G HA3 0.080 4.061 3.960 0.035 0.000 0.252 12 G C -0.520 174.459 174.900 0.131 0.000 1.206 12 G CA -0.645 44.475 45.100 0.033 0.000 0.861 12 G HN 0.908 nan 8.290 nan 0.000 0.561 13 E N -0.497 119.746 120.200 0.071 0.000 2.529 13 E HA 0.140 4.511 4.350 0.035 0.000 0.259 13 E C 0.820 177.512 176.600 0.153 0.000 0.966 13 E CA 0.298 56.766 56.400 0.113 0.000 0.937 13 E CB 0.317 30.061 29.700 0.073 0.000 0.923 13 E HN 0.538 nan 8.360 nan 0.000 0.468 14 T N 1.066 115.734 114.554 0.189 0.000 2.937 14 T HA 0.119 4.490 4.350 0.035 0.000 0.283 14 T C 0.847 175.641 174.700 0.156 0.000 1.012 14 T CA -0.815 61.372 62.100 0.144 0.000 0.997 14 T CB 1.521 70.455 68.868 0.110 0.000 1.136 14 T HN 0.454 nan 8.240 nan 0.000 0.551 15 Q N -0.624 119.272 119.800 0.160 0.000 2.170 15 Q HA -0.055 4.306 4.340 0.035 0.000 0.203 15 Q C 1.497 177.640 176.000 0.239 0.000 0.976 15 Q CA 1.695 57.603 55.803 0.176 0.000 0.858 15 Q CB -0.822 28.017 28.738 0.168 0.000 0.907 15 Q HN 0.799 nan 8.270 nan 0.000 0.433 16 Y N 0.359 120.685 120.300 0.043 0.000 2.145 16 Y HA -0.180 4.391 4.550 0.035 0.000 0.286 16 Y C 1.876 177.803 175.900 0.045 0.000 1.145 16 Y CA 1.539 59.662 58.100 0.038 0.000 1.148 16 Y CB -0.687 37.795 38.460 0.037 0.000 0.981 16 Y HN 0.337 nan 8.280 nan 0.000 0.507 17 N N -0.524 118.315 118.700 0.232 0.000 2.069 17 N HA -0.254 4.507 4.740 0.035 0.000 0.191 17 N C 1.960 177.525 175.510 0.091 0.000 1.031 17 N CA 1.308 54.450 53.050 0.153 0.000 0.852 17 N CB -0.225 38.359 38.487 0.162 0.000 1.018 17 N HN 0.094 nan 8.380 nan 0.000 0.423 18 R N 1.593 122.147 120.500 0.089 0.000 2.091 18 R HA -0.099 4.262 4.340 0.035 0.000 0.238 18 R C 0.593 176.910 176.300 0.028 0.000 1.136 18 R CA 1.630 57.763 56.100 0.055 0.000 0.959 18 R CB -0.261 30.074 30.300 0.059 0.000 0.856 18 R HN 0.199 nan 8.270 nan 0.000 0.437 19 D N 0.621 121.031 120.400 0.017 0.000 2.340 19 D HA 0.016 4.677 4.640 0.035 0.000 0.220 19 D C -0.216 176.056 176.300 -0.047 0.000 1.039 19 D CA 0.329 54.312 54.000 -0.029 0.000 0.866 19 D CB 0.115 40.873 40.800 -0.070 0.000 0.913 19 D HN 0.264 nan 8.370 nan 0.000 0.523 20 K N 0.213 120.601 120.400 -0.020 0.000 3.096 20 K HA -0.181 4.159 4.320 0.035 0.000 0.266 20 K C -0.390 176.175 176.600 -0.059 0.000 1.043 20 K CA 0.292 56.565 56.287 -0.023 0.000 0.758 20 K CB -1.725 30.763 32.500 -0.020 0.000 1.260 20 K HN 0.278 nan 8.250 nan 0.000 0.481 21 L N 0.779 121.947 121.223 -0.091 0.000 2.325 21 L HA 0.394 4.755 4.340 0.035 0.000 0.279 21 L C 0.905 177.754 176.870 -0.035 0.000 1.054 21 L CA -1.039 53.711 54.840 -0.151 0.000 0.804 21 L CB 0.945 42.734 42.059 -0.450 0.000 1.200 21 L HN 0.104 nan 8.230 nan 0.000 0.436 22 L N 3.040 124.229 121.223 -0.057 0.000 2.462 22 L HA 0.094 4.454 4.340 0.035 0.000 0.272 22 L C 0.158 177.093 176.870 0.109 0.000 1.166 22 L CA 0.496 55.279 54.840 -0.096 0.000 0.880 22 L CB 0.478 42.371 42.059 -0.277 0.000 1.142 22 L HN 0.635 nan 8.230 nan 0.000 0.473 23 Q N 2.496 122.387 119.800 0.151 0.000 2.363 23 Q HA 0.412 4.773 4.340 0.035 0.000 0.265 23 Q C -0.058 176.095 176.000 0.255 0.000 1.032 23 Q CA -0.295 55.644 55.803 0.227 0.000 0.746 23 Q CB 1.771 30.632 28.738 0.206 0.000 1.237 23 Q HN 0.814 nan 8.270 nan 0.000 0.475 24 G N 1.508 110.457 108.800 0.248 0.000 3.434 24 G HA2 0.044 4.025 3.960 0.035 0.000 0.197 24 G HA3 0.044 4.025 3.960 0.035 0.000 0.197 24 G C 0.300 175.181 174.900 -0.031 0.000 1.559 24 G CA 0.021 45.242 45.100 0.202 0.000 0.852 24 G HN 0.605 nan 8.290 nan 0.000 0.682 25 Q N -0.267 119.502 119.800 -0.052 0.000 2.384 25 Q HA 0.193 4.554 4.340 0.035 0.000 0.207 25 Q C 2.102 178.061 176.000 -0.068 0.000 0.904 25 Q CA 0.560 56.300 55.803 -0.104 0.000 0.933 25 Q CB 0.956 29.629 28.738 -0.109 0.000 1.077 25 Q HN 0.491 nan 8.270 nan 0.000 0.522 26 G N 0.715 109.498 108.800 -0.028 0.000 2.608 26 G HA2 0.150 4.131 3.960 0.035 0.000 0.210 26 G HA3 0.150 4.131 3.960 0.035 0.000 0.210 26 G C 0.605 175.486 174.900 -0.031 0.000 1.139 26 G CA -0.176 44.913 45.100 -0.019 0.000 0.812 26 G HN 0.092 nan 8.290 nan 0.000 0.529 27 I N 1.760 122.304 120.570 -0.044 0.000 2.306 27 I HA 0.210 4.401 4.170 0.035 0.000 0.288 27 I C -0.762 175.251 176.117 -0.173 0.000 1.036 27 I CA -0.498 60.737 61.300 -0.108 0.000 1.221 27 I CB 1.789 39.712 38.000 -0.128 0.000 1.385 27 I HN -0.148 nan 8.210 nan 0.000 0.472 28 D N 5.596 125.909 120.400 -0.144 0.000 3.110 28 D HA 0.061 4.722 4.640 0.035 0.000 0.254 28 D C 0.459 176.669 176.300 -0.150 0.000 1.283 28 D CA -0.194 53.727 54.000 -0.132 0.000 0.944 28 D CB 0.234 40.981 40.800 -0.087 0.000 1.066 28 D HN 0.543 nan 8.370 nan 0.000 0.496 29 T N -0.450 113.967 114.554 -0.227 0.000 2.900 29 T HA 0.348 4.719 4.350 0.035 0.000 0.307 29 T C -2.182 172.440 174.700 -0.131 0.000 1.065 29 T CA -1.254 60.718 62.100 -0.213 0.000 1.105 29 T CB 1.401 70.062 68.868 -0.346 0.000 0.979 29 T HN 0.086 nan 8.240 nan 0.000 0.544 30 P HA 0.355 nan 4.420 nan 0.000 0.280 30 P C 0.030 177.321 177.300 -0.015 0.000 1.272 30 P CA -0.947 62.133 63.100 -0.035 0.000 0.819 30 P CB 0.721 32.429 31.700 0.014 0.000 1.122 31 L N 0.542 121.748 121.223 -0.028 0.000 2.514 31 L HA 0.037 4.398 4.340 0.035 0.000 0.280 31 L C 1.586 178.517 176.870 0.101 0.000 1.223 31 L CA 0.209 55.036 54.840 -0.021 0.000 0.864 31 L CB -0.163 41.734 42.059 -0.270 0.000 1.118 31 L HN 0.529 nan 8.230 nan 0.000 0.494 32 S N 0.288 116.060 115.700 0.120 0.000 2.661 32 S HA 0.039 4.530 4.470 0.035 0.000 0.265 32 S C 0.688 175.425 174.600 0.227 0.000 1.225 32 S CA -0.373 57.917 58.200 0.150 0.000 0.986 32 S CB 1.251 64.519 63.200 0.113 0.000 1.008 32 S HN 0.723 nan 8.310 nan 0.000 0.565 33 D N 0.623 121.121 120.400 0.164 0.000 2.133 33 D HA -0.118 4.543 4.640 0.035 0.000 0.195 33 D C 1.799 178.186 176.300 0.145 0.000 0.997 33 D CA 2.181 56.265 54.000 0.140 0.000 0.840 33 D CB -0.623 40.214 40.800 0.062 0.000 0.947 33 D HN 0.661 nan 8.370 nan 0.000 0.452 34 T N -1.062 113.556 114.554 0.108 0.000 2.720 34 T HA -0.108 4.263 4.350 0.035 0.000 0.268 34 T C 1.900 176.657 174.700 0.095 0.000 1.037 34 T CA 1.477 63.629 62.100 0.087 0.000 1.144 34 T CB -0.910 67.998 68.868 0.066 0.000 0.864 34 T HN 0.338 nan 8.240 nan 0.000 0.444 35 G N 0.996 109.855 108.800 0.098 0.000 2.418 35 G HA2 -0.267 3.713 3.960 0.035 0.000 0.217 35 G HA3 -0.267 3.713 3.960 0.035 0.000 0.217 35 G C 1.382 176.297 174.900 0.025 0.000 1.158 35 G CA 0.633 45.766 45.100 0.056 0.000 0.771 35 G HN 0.529 nan 8.290 nan 0.000 0.545 36 H N 0.319 119.420 119.070 0.052 0.000 2.352 36 H HA -0.066 4.511 4.556 0.035 0.000 0.299 36 H C 2.805 178.161 175.328 0.047 0.000 1.097 36 H CA 1.743 57.818 56.048 0.045 0.000 1.311 36 H CB 0.026 29.809 29.762 0.036 0.000 1.377 36 H HN 0.466 nan 8.280 nan 0.000 0.504 37 Q N 0.392 120.294 119.800 0.169 0.000 2.079 37 Q HA -0.146 4.215 4.340 0.035 0.000 0.200 37 Q C 2.395 178.455 176.000 0.100 0.000 0.974 37 Q CA 1.129 57.000 55.803 0.113 0.000 0.840 37 Q CB 0.043 28.834 28.738 0.087 0.000 0.898 37 Q HN 0.568 nan 8.270 nan 0.000 0.430 38 Q N -0.063 119.792 119.800 0.090 0.000 2.119 38 Q HA -0.117 4.244 4.340 0.035 0.000 0.201 38 Q C 2.094 178.162 176.000 0.114 0.000 0.972 38 Q CA 1.218 57.084 55.803 0.105 0.000 0.847 38 Q CB -0.165 28.621 28.738 0.079 0.000 0.903 38 Q HN 0.352 nan 8.270 nan 0.000 0.433 39 A N 1.205 124.065 122.820 0.066 0.000 1.902 39 A HA -0.109 4.232 4.320 0.035 0.000 0.217 39 A C 2.309 179.924 177.584 0.051 0.000 1.181 39 A CA 1.552 53.611 52.037 0.036 0.000 0.623 39 A CB -0.771 18.224 19.000 -0.008 0.000 0.818 39 A HN 0.389 nan 8.150 nan 0.000 0.443 40 A N -0.167 122.698 122.820 0.076 0.000 1.933 40 A HA 0.179 4.520 4.320 0.035 0.000 0.218 40 A C 2.481 180.119 177.584 0.089 0.000 1.175 40 A CA 2.003 54.089 52.037 0.081 0.000 0.628 40 A CB -0.938 18.116 19.000 0.089 0.000 0.814 40 A HN 1.026 nan 8.150 nan 0.000 0.444 41 A N -0.182 122.706 122.820 0.113 0.000 1.898 41 A HA 0.195 4.536 4.320 0.035 0.000 0.216 41 A C 2.475 180.132 177.584 0.122 0.000 1.181 41 A CA 1.949 54.078 52.037 0.154 0.000 0.620 41 A CB -0.915 18.209 19.000 0.207 0.000 0.819 41 A HN 1.014 nan 8.150 nan 0.000 0.442 42 A N -0.490 122.330 122.820 -0.001 0.000 1.930 42 A HA 0.170 4.511 4.320 0.035 0.000 0.217 42 A C 2.370 179.954 177.584 0.001 0.000 1.175 42 A CA 1.794 53.676 52.037 -0.259 0.000 0.627 42 A CB -1.270 17.545 19.000 -0.309 0.000 0.815 42 A HN 0.675 nan 8.150 nan 0.000 0.443 43 G N -0.465 108.362 108.800 0.046 0.000 2.421 43 G HA2 -0.216 3.765 3.960 0.035 0.000 0.216 43 G HA3 -0.216 3.765 3.960 0.035 0.000 0.216 43 G C 1.756 176.718 174.900 0.104 0.000 1.171 43 G CA 0.810 45.960 45.100 0.083 0.000 0.775 43 G HN 0.542 nan 8.290 nan 0.000 0.543 44 R N -1.024 119.538 120.500 0.102 0.000 2.091 44 R HA -0.126 4.235 4.340 0.035 0.000 0.238 44 R C 2.313 178.691 176.300 0.130 0.000 1.136 44 R CA 1.431 57.593 56.100 0.104 0.000 0.959 44 R CB -0.582 29.781 30.300 0.106 0.000 0.856 44 R HN 0.504 nan 8.270 nan 0.000 0.437 45 Y N 1.183 121.499 120.300 0.027 0.000 2.224 45 Y HA -0.116 4.454 4.550 0.035 0.000 0.289 45 Y C 1.581 177.511 175.900 0.049 0.000 1.146 45 Y CA 1.403 59.520 58.100 0.028 0.000 1.182 45 Y CB 0.047 38.502 38.460 -0.008 0.000 0.983 45 Y HN -0.049 nan 8.280 nan 0.000 0.524 46 L N 1.076 122.362 121.223 0.105 0.000 2.653 46 L HA 0.059 4.420 4.340 0.035 0.000 0.231 46 L C 2.021 178.936 176.870 0.075 0.000 1.153 46 L CA 0.183 55.086 54.840 0.104 0.000 0.933 46 L CB -0.272 41.996 42.059 0.350 0.000 1.175 46 L HN 0.179 nan 8.230 nan 0.000 0.473 47 K N -0.686 119.745 120.400 0.051 0.000 2.209 47 K HA -0.135 4.206 4.320 0.035 0.000 0.204 47 K C 0.581 177.231 176.600 0.084 0.000 1.048 47 K CA 1.361 57.687 56.287 0.065 0.000 0.940 47 K CB -0.009 32.516 32.500 0.041 0.000 0.729 47 K HN 0.229 nan 8.250 nan 0.000 0.451 48 D N 0.913 121.342 120.400 0.049 0.000 2.328 48 D HA 0.121 4.782 4.640 0.035 0.000 0.221 48 D C 0.055 176.323 176.300 -0.053 0.000 1.072 48 D CA 0.164 54.238 54.000 0.124 0.000 0.850 48 D CB 0.255 41.078 40.800 0.039 0.000 0.922 48 D HN 0.211 nan 8.370 nan 0.000 0.516 49 L N 0.646 121.764 121.223 -0.175 0.000 2.307 49 L HA 0.227 4.588 4.340 0.035 0.000 0.282 49 L C 0.584 177.146 176.870 -0.513 0.000 1.051 49 L CA -0.578 53.972 54.840 -0.484 0.000 0.804 49 L CB 1.761 43.313 42.059 -0.845 0.000 1.197 49 L HN -0.003 nan 8.230 nan 0.000 0.431 50 H N 3.627 122.358 119.070 -0.565 0.000 2.761 50 H HA 0.244 4.821 4.556 0.035 0.000 0.284 50 H C -1.156 173.930 175.328 -0.403 0.000 1.105 50 H CA -0.860 54.980 56.048 -0.347 0.000 1.352 50 H CB 0.466 30.109 29.762 -0.199 0.000 1.423 50 H HN 0.337 nan 8.280 nan 0.000 0.464 51 F N 3.994 123.892 119.950 -0.087 0.000 2.413 51 F HA 0.037 4.584 4.527 0.034 0.000 0.359 51 F C 1.911 177.550 175.800 -0.269 0.000 1.122 51 F CA -0.474 57.420 58.000 -0.177 0.000 1.160 51 F CB 1.385 40.331 39.000 -0.089 0.000 1.146 51 F HN 0.563 nan 8.300 nan 0.000 0.514 52 T N -1.020 113.416 114.554 -0.196 0.000 2.995 52 T HA 0.050 4.421 4.350 0.035 0.000 0.269 52 T C 0.350 175.068 174.700 0.031 0.000 1.091 52 T CA 0.590 62.596 62.100 -0.156 0.000 1.128 52 T CB -0.424 68.405 68.868 -0.065 0.000 0.891 52 T HN 0.448 nan 8.240 nan 0.000 0.492 53 N N -0.511 118.215 118.700 0.044 0.000 2.308 53 N HA 0.621 5.382 4.740 0.035 0.000 0.283 53 N C -2.042 173.306 175.510 -0.270 0.000 1.105 53 N CA -0.754 52.225 53.050 -0.119 0.000 0.840 53 N CB 2.848 41.345 38.487 0.015 0.000 1.633 53 N HN -0.004 nan 8.380 nan 0.000 0.476 54 V N 1.875 121.429 119.914 -0.600 0.000 2.623 54 V HA 0.591 4.732 4.120 0.035 0.000 0.304 54 V C -1.423 174.222 176.094 -0.749 0.000 1.054 54 V CA -0.633 61.372 62.300 -0.491 0.000 0.882 54 V CB 0.973 32.650 31.823 -0.244 0.000 1.002 54 V HN 0.543 nan 8.190 nan 0.000 0.424 55 F N 3.402 123.392 119.950 0.066 0.000 2.529 55 F HA 0.847 5.394 4.527 0.035 0.000 0.320 55 F C -0.175 175.629 175.800 0.006 0.000 1.118 55 F CA -0.914 57.141 58.000 0.093 0.000 0.915 55 F CB 2.199 41.357 39.000 0.264 0.000 1.161 55 F HN 0.203 nan 8.300 nan 0.000 0.445 56 V N 0.941 120.933 119.914 0.129 0.000 3.007 56 V HA 0.552 4.692 4.120 0.035 0.000 0.311 56 V C -0.211 175.880 176.094 -0.005 0.000 1.120 56 V CA -1.236 61.075 62.300 0.019 0.000 0.980 56 V CB 2.015 33.831 31.823 -0.011 0.000 1.033 56 V HN 0.841 nan 8.190 nan 0.000 0.429 57 S N 2.122 117.793 115.700 -0.049 0.000 2.580 57 S HA 0.039 4.530 4.470 0.035 0.000 0.266 57 S C 1.101 175.700 174.600 -0.001 0.000 1.354 57 S CA 0.356 58.537 58.200 -0.032 0.000 1.008 57 S CB 0.309 63.545 63.200 0.059 0.000 0.898 57 S HN 0.964 nan 8.310 nan 0.000 0.555 58 N N 1.375 120.067 118.700 -0.014 0.000 2.571 58 N HA -0.042 4.719 4.740 0.035 0.000 0.189 58 N C 0.116 175.617 175.510 -0.015 0.000 1.154 58 N CA 0.279 53.320 53.050 -0.015 0.000 0.907 58 N CB -0.675 37.794 38.487 -0.029 0.000 0.977 58 N HN 0.613 nan 8.380 nan 0.000 0.449 59 L N 1.017 122.245 121.223 0.009 0.000 2.326 59 L HA 0.150 4.511 4.340 0.035 0.000 0.278 59 L C 1.968 178.829 176.870 -0.014 0.000 1.092 59 L CA -0.449 54.389 54.840 -0.004 0.000 0.810 59 L CB 1.420 43.484 42.059 0.009 0.000 1.153 59 L HN 0.057 nan 8.230 nan 0.000 0.439 60 Q N 3.498 123.271 119.800 -0.044 0.000 2.077 60 Q HA -0.231 4.130 4.340 0.035 0.000 0.206 60 Q C 2.112 178.072 176.000 -0.067 0.000 0.989 60 Q CA 2.334 58.107 55.803 -0.049 0.000 0.853 60 Q CB 0.057 28.764 28.738 -0.052 0.000 0.907 60 Q HN 0.692 nan 8.270 nan 0.000 0.418 61 R N -0.363 120.073 120.500 -0.107 0.000 2.105 61 R HA -0.118 4.243 4.340 0.035 0.000 0.239 61 R C 2.015 178.253 176.300 -0.104 0.000 1.135 61 R CA 1.369 57.376 56.100 -0.155 0.000 0.967 61 R CB -0.614 29.468 30.300 -0.364 0.000 0.861 61 R HN 0.252 nan 8.270 nan 0.000 0.442 62 A N 1.799 124.558 122.820 -0.102 0.000 1.874 62 A HA 0.056 4.397 4.320 0.035 0.000 0.214 62 A C 2.290 179.838 177.584 -0.060 0.000 1.189 62 A CA 0.802 52.781 52.037 -0.096 0.000 0.615 62 A CB -0.331 18.560 19.000 -0.182 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.443 63 I N -0.097 120.446 120.570 -0.045 0.000 2.151 63 I HA -0.378 3.813 4.170 0.035 0.000 0.243 63 I C 2.797 178.892 176.117 -0.037 0.000 1.080 63 I CA 1.800 63.079 61.300 -0.035 0.000 1.339 63 I CB -0.486 37.500 38.000 -0.024 0.000 1.039 63 I HN 0.435 nan 8.210 nan 0.000 0.409 64 Q N -0.079 119.693 119.800 -0.046 0.000 2.084 64 Q HA -0.187 4.174 4.340 0.035 0.000 0.202 64 Q C 2.260 178.221 176.000 -0.066 0.000 0.978 64 Q CA 2.143 57.911 55.803 -0.058 0.000 0.844 64 Q CB -0.286 28.391 28.738 -0.102 0.000 0.898 64 Q HN 0.528 nan 8.270 nan 0.000 0.426 65 T N 0.814 115.331 114.554 -0.061 0.000 2.708 65 T HA -0.143 4.228 4.350 0.035 0.000 0.266 65 T C 1.926 176.602 174.700 -0.039 0.000 1.037 65 T CA 1.226 63.299 62.100 -0.045 0.000 1.146 65 T CB -0.306 68.551 68.868 -0.019 0.000 0.865 65 T HN 0.401 nan 8.240 nan 0.000 0.435 66 A N 1.588 124.380 122.820 -0.045 0.000 1.902 66 A HA -0.153 4.188 4.320 0.035 0.000 0.217 66 A C 2.194 179.758 177.584 -0.034 0.000 1.181 66 A CA 1.701 53.706 52.037 -0.053 0.000 0.623 66 A CB -0.564 18.401 19.000 -0.059 0.000 0.818 66 A HN 0.577 nan 8.150 nan 0.000 0.443 67 E N -0.503 119.684 120.200 -0.022 0.000 2.077 67 E HA -0.140 4.231 4.350 0.035 0.000 0.193 67 E C 1.837 178.444 176.600 0.011 0.000 0.989 67 E CA 1.233 57.631 56.400 -0.004 0.000 0.800 67 E CB -0.255 29.446 29.700 0.002 0.000 0.746 67 E HN 0.709 nan 8.360 nan 0.000 0.452 68 I N 0.719 121.294 120.570 0.010 0.000 2.353 68 I HA -0.232 3.959 4.170 0.035 0.000 0.248 68 I C 2.225 178.362 176.117 0.033 0.000 1.119 68 I CA 0.828 62.146 61.300 0.029 0.000 1.417 68 I CB -0.067 37.951 38.000 0.030 0.000 1.078 68 I HN 0.093 nan 8.210 nan 0.000 0.421 69 I N 0.313 120.894 120.570 0.018 0.000 2.226 69 I HA -0.299 3.892 4.170 0.035 0.000 0.245 69 I C 2.365 178.520 176.117 0.064 0.000 1.100 69 I CA 1.528 62.848 61.300 0.033 0.000 1.374 69 I CB -0.207 37.788 38.000 -0.009 0.000 1.057 69 I HN 0.188 nan 8.210 nan 0.000 0.413 70 L N 0.085 121.334 121.223 0.044 0.000 2.109 70 L HA -0.078 4.283 4.340 0.035 0.000 0.207 70 L C 2.647 179.554 176.870 0.063 0.000 1.086 70 L CA 1.311 56.194 54.840 0.071 0.000 0.760 70 L CB -1.003 41.082 42.059 0.044 0.000 0.910 70 L HN 0.301 nan 8.230 nan 0.000 0.437 71 G N -0.275 108.551 108.800 0.045 0.000 2.450 71 G HA2 -0.256 3.725 3.960 0.035 0.000 0.220 71 G HA3 -0.256 3.725 3.960 0.035 0.000 0.220 71 G C 1.353 176.276 174.900 0.039 0.000 1.130 71 G CA 0.602 45.724 45.100 0.038 0.000 0.760 71 G HN 0.345 nan 8.290 nan 0.000 0.557 72 N N 0.521 119.251 118.700 0.050 0.000 2.467 72 N HA -0.025 4.736 4.740 0.035 0.000 0.184 72 N C 0.389 175.929 175.510 0.051 0.000 1.106 72 N CA -0.054 53.025 53.050 0.049 0.000 0.892 72 N CB 0.037 38.560 38.487 0.061 0.000 0.969 72 N HN 0.284 nan 8.380 nan 0.000 0.454 73 N N 1.135 119.876 118.700 0.069 0.000 2.529 73 N HA 0.080 4.840 4.740 0.035 0.000 0.278 73 N C 0.767 176.275 175.510 -0.003 0.000 1.146 73 N CA -0.138 52.960 53.050 0.081 0.000 0.980 73 N CB 1.257 39.845 38.487 0.169 0.000 1.124 73 N HN 0.023 nan 8.380 nan 0.000 0.458 74 L N 2.624 123.791 121.223 -0.094 0.000 2.567 74 L HA 0.098 4.458 4.340 0.035 0.000 0.225 74 L C 1.012 177.555 176.870 -0.546 0.000 1.119 74 L CA 0.301 54.947 54.840 -0.324 0.000 0.871 74 L CB -0.113 41.684 42.059 -0.437 0.000 1.036 74 L HN 0.587 nan 8.230 nan 0.000 0.459 75 H N -2.532 116.523 119.070 -0.025 0.000 3.440 75 H HA 0.282 4.859 4.556 0.036 0.000 0.259 75 H C 1.009 176.322 175.328 -0.026 0.000 1.120 75 H CA 0.138 56.136 56.048 -0.084 0.000 1.191 75 H CB 1.035 30.721 29.762 -0.125 0.000 1.537 75 H HN 0.097 nan 8.280 nan 0.000 0.547 76 S N 0.921 116.728 115.700 0.179 0.000 2.664 76 S HA 0.004 4.495 4.470 0.035 0.000 0.245 76 S C 1.777 176.468 174.600 0.151 0.000 1.019 76 S CA 0.194 58.550 58.200 0.261 0.000 0.996 76 S CB 0.421 63.827 63.200 0.343 0.000 0.878 76 S HN 0.387 nan 8.310 nan 0.000 0.493 77 S N 1.881 117.630 115.700 0.081 0.000 2.419 77 S HA -0.043 4.448 4.470 0.035 0.000 0.233 77 S C 1.793 176.423 174.600 0.050 0.000 1.016 77 S CA 0.783 59.013 58.200 0.050 0.000 0.974 77 S CB -0.331 62.879 63.200 0.018 0.000 0.786 77 S HN 0.555 nan 8.310 nan 0.000 0.492 78 A N 1.013 123.872 122.820 0.065 0.000 2.208 78 A HA 0.287 4.628 4.320 0.035 0.000 0.209 78 A C 1.076 178.701 177.584 0.068 0.000 1.161 78 A CA 0.292 52.364 52.037 0.059 0.000 0.782 78 A CB -0.551 18.484 19.000 0.059 0.000 0.816 78 A HN 0.439 nan 8.150 nan 0.000 0.477 79 T N 2.293 116.901 114.554 0.090 0.000 2.814 79 T HA 0.332 4.703 4.350 0.035 0.000 0.297 79 T C 0.096 174.802 174.700 0.010 0.000 0.956 79 T CA -0.248 61.888 62.100 0.061 0.000 1.123 79 T CB 0.558 69.479 68.868 0.089 0.000 0.902 79 T HN 0.648 nan 8.240 nan 0.000 0.528 80 E N 3.858 124.045 120.200 -0.021 0.000 2.331 80 E HA 0.309 4.680 4.350 0.035 0.000 0.272 80 E C -0.196 176.353 176.600 -0.086 0.000 1.036 80 E CA -0.707 55.670 56.400 -0.039 0.000 0.864 80 E CB 0.803 30.486 29.700 -0.029 0.000 1.035 80 E HN 0.547 nan 8.360 nan 0.000 0.408 81 M N 4.591 124.151 119.600 -0.067 0.000 2.143 81 M HA 0.176 4.677 4.480 0.035 0.000 0.348 81 M C -1.154 175.104 176.300 -0.069 0.000 1.375 81 M CA -0.491 54.756 55.300 -0.088 0.000 1.124 81 M CB 0.386 32.955 32.600 -0.051 0.000 1.669 81 M HN 0.567 nan 8.290 nan 0.000 0.469 82 I N 6.452 126.964 120.570 -0.097 0.000 2.304 82 I HA 0.209 4.400 4.170 0.035 0.000 0.291 82 I C -0.513 175.659 176.117 0.092 0.000 1.018 82 I CA -0.753 60.558 61.300 0.019 0.000 1.260 82 I CB 0.800 38.861 38.000 0.100 0.000 1.390 82 I HN 0.575 nan 8.210 nan 0.000 0.475 83 L N 6.422 127.687 121.223 0.071 0.000 2.319 83 L HA 0.283 4.644 4.340 0.035 0.000 0.280 83 L C 0.257 177.184 176.870 0.095 0.000 1.099 83 L CA 0.416 55.295 54.840 0.065 0.000 0.828 83 L CB -0.060 42.017 42.059 0.029 0.000 1.150 83 L HN 0.428 nan 8.230 nan 0.000 0.442 84 D N 5.088 125.545 120.400 0.095 0.000 2.505 84 D HA 0.350 5.011 4.640 0.035 0.000 0.250 84 D C -2.052 174.249 176.300 0.003 0.000 1.164 84 D CA -1.811 52.243 54.000 0.091 0.000 0.870 84 D CB 2.433 43.355 40.800 0.202 0.000 1.160 84 D HN 0.164 nan 8.370 nan 0.000 0.549 85 P HA -0.023 nan 4.420 nan 0.000 0.223 85 P C 1.612 178.860 177.300 -0.086 0.000 1.144 85 P CA 0.606 63.676 63.100 -0.050 0.000 0.783 85 P CB 0.340 32.022 31.700 -0.030 0.000 0.771 86 L N -1.535 119.660 121.223 -0.047 0.000 2.265 86 L HA -0.106 4.254 4.340 0.035 0.000 0.215 86 L C 1.885 178.593 176.870 -0.270 0.000 1.117 86 L CA 0.943 55.758 54.840 -0.041 0.000 0.782 86 L CB -0.665 41.456 42.059 0.104 0.000 0.914 86 L HN 0.014 nan 8.230 nan 0.000 0.441 87 L N 0.007 120.971 121.223 -0.432 0.000 2.591 87 L HA 0.040 4.401 4.340 0.035 0.000 0.228 87 L C 1.349 177.772 176.870 -0.746 0.000 1.133 87 L CA -0.229 54.091 54.840 -0.867 0.000 0.880 87 L CB -0.568 41.147 42.059 -0.574 0.000 1.033 87 L HN 0.329 nan 8.230 nan 0.000 0.450 88 R N 0.702 120.931 120.500 -0.452 0.000 2.784 88 R HA 0.065 4.426 4.340 0.035 0.000 0.266 88 R C 0.139 176.200 176.300 -0.399 0.000 1.044 88 R CA -0.605 55.286 56.100 -0.348 0.000 1.151 88 R CB 0.542 30.692 30.300 -0.249 0.000 1.037 88 R HN -0.139 nan 8.270 nan 0.000 0.478 89 E N 1.573 121.445 120.200 -0.548 0.000 2.418 89 E HA -0.065 4.306 4.350 0.035 0.000 0.261 89 E C -0.363 176.141 176.600 -0.160 0.000 1.070 89 E CA -0.128 56.103 56.400 -0.282 0.000 0.931 89 E CB 0.581 30.061 29.700 -0.368 0.000 0.954 89 E HN 0.510 nan 8.360 nan 0.000 0.439 90 R N 2.008 122.453 120.500 -0.092 0.000 2.523 90 R HA 0.049 4.410 4.340 0.035 0.000 0.281 90 R C -0.004 175.920 176.300 -0.626 0.000 0.969 90 R CA 0.756 56.663 56.100 -0.322 0.000 1.093 90 R CB -0.066 29.994 30.300 -0.400 0.000 0.917 90 R HN 0.593 nan 8.270 nan 0.000 0.408 91 G N 2.998 111.513 108.800 -0.476 0.000 2.403 91 G HA2 0.221 4.202 3.960 0.035 0.000 0.259 91 G HA3 0.221 4.202 3.960 0.035 0.000 0.259 91 G C -0.374 174.184 174.900 -0.570 0.000 1.244 91 G CA -0.597 44.270 45.100 -0.388 0.000 0.849 91 G HN 0.673 nan 8.290 nan 0.000 0.532 92 F N 1.515 121.468 119.950 0.006 0.000 2.661 92 F HA 0.308 4.856 4.527 0.035 0.000 0.306 92 F C 1.870 177.684 175.800 0.023 0.000 1.094 92 F CA 0.127 58.139 58.000 0.020 0.000 1.254 92 F CB 0.238 39.267 39.000 0.049 0.000 1.040 92 F HN 0.859 nan 8.300 nan 0.000 0.562 93 G N 1.402 110.270 108.800 0.113 0.000 2.634 93 G HA2 -0.404 3.577 3.960 0.035 0.000 0.309 93 G HA3 -0.404 3.577 3.960 0.035 0.000 0.309 93 G C 1.249 176.218 174.900 0.114 0.000 1.265 93 G CA 1.185 46.332 45.100 0.079 0.000 0.998 93 G HN 0.608 nan 8.290 nan 0.000 0.551 94 V N -1.512 118.467 119.914 0.108 0.000 3.078 94 V HA 0.364 4.505 4.120 0.035 0.000 0.265 94 V C 2.851 179.040 176.094 0.159 0.000 1.122 94 V CA 2.420 64.790 62.300 0.117 0.000 1.141 94 V CB -0.993 30.895 31.823 0.109 0.000 0.735 94 V HN 2.020 nan 8.190 nan 0.000 0.498 95 A N 0.053 122.993 122.820 0.200 0.000 2.167 95 A HA 0.059 4.400 4.320 0.035 0.000 0.214 95 A C 1.348 179.034 177.584 0.171 0.000 1.151 95 A CA 0.419 52.594 52.037 0.230 0.000 0.735 95 A CB -0.392 18.748 19.000 0.233 0.000 0.802 95 A HN 0.711 nan 8.150 nan 0.000 0.467 96 E N -0.581 119.731 120.200 0.186 0.000 2.384 96 E HA 0.331 4.702 4.350 0.035 0.000 0.266 96 E C 1.180 177.866 176.600 0.144 0.000 1.012 96 E CA 0.586 57.095 56.400 0.182 0.000 0.901 96 E CB 0.061 29.885 29.700 0.207 0.000 0.967 96 E HN 0.614 nan 8.360 nan 0.000 0.435 97 G N 4.079 112.976 108.800 0.161 0.000 2.179 97 G HA2 -0.248 3.733 3.960 0.035 0.000 0.260 97 G HA3 -0.248 3.733 3.960 0.035 0.000 0.260 97 G C 0.153 175.014 174.900 -0.064 0.000 0.977 97 G CA 0.139 45.308 45.100 0.116 0.000 0.641 97 G HN 0.482 nan 8.290 nan 0.000 0.533 98 R N 0.474 120.954 120.500 -0.033 0.000 2.573 98 R HA 0.488 4.849 4.340 0.035 0.000 0.272 98 R C -2.580 173.686 176.300 -0.058 0.000 1.009 98 R CA -2.296 53.761 56.100 -0.073 0.000 1.059 98 R CB 0.147 30.421 30.300 -0.044 0.000 1.112 98 R HN 0.043 nan 8.270 nan 0.000 0.517 99 P HA -0.008 nan 4.420 nan 0.000 0.264 99 P C 0.246 177.543 177.300 -0.005 0.000 1.183 99 P CA 0.308 63.384 63.100 -0.040 0.000 0.763 99 P CB 0.446 32.134 31.700 -0.020 0.000 0.807 100 K N 2.070 122.444 120.400 -0.042 0.000 2.218 100 K HA -0.212 4.129 4.320 0.035 0.000 0.205 100 K C 1.493 178.079 176.600 -0.023 0.000 1.046 100 K CA 1.278 57.532 56.287 -0.056 0.000 0.933 100 K CB -0.063 32.399 32.500 -0.064 0.000 0.728 100 K HN 0.471 nan 8.250 nan 0.000 0.454 101 E N -0.105 120.094 120.200 -0.002 0.000 2.150 101 E HA -0.181 4.190 4.350 0.035 0.000 0.193 101 E C 1.812 178.425 176.600 0.023 0.000 0.985 101 E CA 1.100 57.502 56.400 0.003 0.000 0.814 101 E CB -0.246 29.457 29.700 0.005 0.000 0.752 101 E HN 0.465 nan 8.360 nan 0.000 0.466 102 H N 0.662 119.708 119.070 -0.039 0.000 2.387 102 H HA -0.081 4.495 4.556 0.035 0.000 0.299 102 H C 1.970 177.287 175.328 -0.020 0.000 1.090 102 H CA 1.241 57.272 56.048 -0.029 0.000 1.332 102 H CB -0.174 29.575 29.762 -0.023 0.000 1.386 102 H HN 0.084 nan 8.280 nan 0.000 0.516 103 L N 0.959 122.137 121.223 -0.076 0.000 2.042 103 L HA -0.144 4.217 4.340 0.035 0.000 0.210 103 L C 1.969 178.766 176.870 -0.121 0.000 1.076 103 L CA 1.813 56.608 54.840 -0.076 0.000 0.749 103 L CB -0.494 41.569 42.059 0.006 0.000 0.893 103 L HN 0.225 nan 8.230 nan 0.000 0.432 104 K N -0.714 119.626 120.400 -0.100 0.000 2.057 104 K HA -0.134 4.207 4.320 0.035 0.000 0.207 104 K C 1.860 178.360 176.600 -0.167 0.000 1.049 104 K CA 1.395 57.617 56.287 -0.108 0.000 0.931 104 K CB -0.376 32.087 32.500 -0.062 0.000 0.714 104 K HN 0.377 nan 8.250 nan 0.000 0.440 105 N N 1.140 119.737 118.700 -0.172 0.000 2.120 105 N HA -0.131 4.630 4.740 0.035 0.000 0.188 105 N C 1.802 177.147 175.510 -0.275 0.000 1.024 105 N CA 1.442 54.381 53.050 -0.185 0.000 0.852 105 N CB -0.213 38.195 38.487 -0.132 0.000 1.003 105 N HN 0.198 nan 8.380 nan 0.000 0.424 106 M N 0.470 119.833 119.600 -0.394 0.000 2.117 106 M HA -0.079 4.422 4.480 0.035 0.000 0.262 106 M C 2.250 178.110 176.300 -0.732 0.000 1.065 106 M CA 1.497 56.534 55.300 -0.439 0.000 1.114 106 M CB -0.300 32.103 32.600 -0.328 0.000 1.361 106 M HN 0.161 nan 8.290 nan 0.000 0.408 107 A N 0.809 123.092 122.820 -0.895 0.000 1.865 107 A HA -0.242 4.099 4.320 0.035 0.000 0.217 107 A C 1.866 179.161 177.584 -0.483 0.000 1.191 107 A CA 2.388 53.824 52.037 -1.001 0.000 0.623 107 A CB -1.106 17.614 19.000 -0.468 0.000 0.826 107 A HN 0.536 nan 8.150 nan 0.000 0.444 108 N N 0.432 118.951 118.700 -0.302 0.000 2.018 108 N HA -0.162 4.599 4.740 0.035 0.000 0.196 108 N C 1.760 177.174 175.510 -0.161 0.000 1.043 108 N CA 2.580 55.522 53.050 -0.179 0.000 0.856 108 N CB -0.577 37.831 38.487 -0.131 0.000 1.042 108 N HN 0.378 nan 8.380 nan 0.000 0.423 109 A N -0.198 122.517 122.820 -0.174 0.000 1.986 109 A HA 0.017 4.358 4.320 0.035 0.000 0.220 109 A C 2.173 179.695 177.584 -0.103 0.000 1.171 109 A CA 2.064 54.029 52.037 -0.119 0.000 0.640 109 A CB -1.012 17.924 19.000 -0.107 0.000 0.811 109 A HN 0.504 nan 8.150 nan 0.000 0.451 110 A N -2.437 120.288 122.820 -0.159 0.000 2.178 110 A HA 0.417 4.758 4.320 0.035 0.000 0.211 110 A C 1.899 179.458 177.584 -0.041 0.000 1.157 110 A CA 1.196 53.189 52.037 -0.074 0.000 0.780 110 A CB -0.655 18.326 19.000 -0.031 0.000 0.828 110 A HN 1.856 nan 8.150 nan 0.000 0.476 111 G N -1.440 107.315 108.800 -0.075 0.000 2.175 111 G HA2 -0.242 3.739 3.960 0.035 0.000 0.244 111 G HA3 -0.242 3.739 3.960 0.035 0.000 0.244 111 G C 0.132 175.017 174.900 -0.026 0.000 0.982 111 G CA 0.381 45.457 45.100 -0.040 0.000 0.641 111 G HN 0.634 nan 8.290 nan 0.000 0.527 112 Q N 0.621 120.404 119.800 -0.027 0.000 2.204 112 Q HA 0.647 5.008 4.340 0.035 0.000 0.254 112 Q C 0.685 176.677 176.000 -0.012 0.000 0.981 112 Q CA -0.098 55.716 55.803 0.019 0.000 0.897 112 Q CB 1.488 30.298 28.738 0.120 0.000 1.273 112 Q HN 0.569 nan 8.270 nan 0.000 0.464 113 S N -0.920 114.792 115.700 0.019 0.000 2.614 113 S HA 0.077 4.568 4.470 0.035 0.000 0.265 113 S C 0.871 175.499 174.600 0.046 0.000 1.303 113 S CA -0.778 57.429 58.200 0.012 0.000 1.000 113 S CB 0.720 63.929 63.200 0.016 0.000 0.935 113 S HN 0.809 nan 8.310 nan 0.000 0.551 114 C N 0.665 119.984 119.300 0.031 0.000 2.403 114 C HA -0.037 4.444 4.460 0.035 0.000 0.282 114 C C 2.787 177.841 174.990 0.107 0.000 1.297 114 C CA 0.939 59.998 59.018 0.069 0.000 1.785 114 C CB -1.571 26.191 27.740 0.037 0.000 1.963 114 C HN 0.980 nan 8.230 nan 0.000 0.507 115 R N 0.413 120.958 120.500 0.075 0.000 2.112 115 R HA -0.037 4.324 4.340 0.035 0.000 0.216 115 R C 1.385 177.727 176.300 0.069 0.000 1.080 115 R CA 0.963 57.101 56.100 0.063 0.000 0.996 115 R CB -0.109 30.209 30.300 0.031 0.000 0.902 115 R HN 0.426 nan 8.270 nan 0.000 0.449 116 D N -0.735 119.713 120.400 0.080 0.000 2.317 116 D HA -0.117 4.544 4.640 0.035 0.000 0.211 116 D C -0.272 176.097 176.300 0.115 0.000 0.966 116 D CA 0.688 54.734 54.000 0.078 0.000 0.876 116 D CB 0.034 40.877 40.800 0.071 0.000 0.927 116 D HN 0.120 nan 8.370 nan 0.000 0.519 117 Y N 1.087 121.396 120.300 0.015 0.000 2.313 117 Y HA 0.301 4.871 4.550 0.035 0.000 0.332 117 Y C -0.332 175.591 175.900 0.037 0.000 1.071 117 Y CA -0.166 57.945 58.100 0.019 0.000 1.169 117 Y CB 1.084 39.551 38.460 0.012 0.000 1.192 117 Y HN -0.360 nan 8.280 nan 0.000 0.487 118 T N 9.049 123.197 114.554 -0.678 0.000 2.809 118 T HA 0.347 4.718 4.350 0.035 0.000 0.284 118 T C -2.722 171.444 174.700 -0.890 0.000 0.992 118 T CA -1.381 60.389 62.100 -0.550 0.000 0.957 118 T CB 1.364 70.072 68.868 -0.266 0.000 0.942 118 T HN 0.450 nan 8.240 nan 0.000 0.439 119 P HA 0.314 nan 4.420 nan 0.000 0.272 119 P C -2.825 174.395 177.300 -0.133 0.000 1.230 119 P CA -1.766 61.165 63.100 -0.281 0.000 0.788 119 P CB -0.475 31.276 31.700 0.084 0.000 0.949 120 P HA 0.056 nan 4.420 nan 0.000 0.265 120 P C 1.081 178.382 177.300 0.002 0.000 1.193 120 P CA 1.298 64.391 63.100 -0.012 0.000 0.765 120 P CB -0.186 31.532 31.700 0.030 0.000 0.823 121 G N 1.626 110.417 108.800 -0.014 0.000 2.184 121 G HA2 -0.181 3.799 3.960 0.035 0.000 0.264 121 G HA3 -0.181 3.799 3.960 0.035 0.000 0.264 121 G C 0.627 175.509 174.900 -0.030 0.000 0.975 121 G CA 0.007 45.099 45.100 -0.012 0.000 0.642 121 G HN 0.901 nan 8.290 nan 0.000 0.536 122 G N -0.775 107.994 108.800 -0.051 0.000 2.522 122 G HA2 0.595 4.576 3.960 0.035 0.000 0.304 122 G HA3 0.595 4.576 3.960 0.035 0.000 0.304 122 G C -0.389 174.437 174.900 -0.123 0.000 1.210 122 G CA -0.366 44.681 45.100 -0.087 0.000 0.960 122 G HN 0.357 nan 8.290 nan 0.000 0.497 123 E N -0.311 119.782 120.200 -0.178 0.000 2.216 123 E HA 0.359 4.729 4.350 0.035 0.000 0.279 123 E C 0.436 176.953 176.600 -0.138 0.000 0.997 123 E CA -0.393 55.917 56.400 -0.150 0.000 0.817 123 E CB 1.363 30.963 29.700 -0.166 0.000 1.096 123 E HN 0.589 nan 8.360 nan 0.000 0.393 124 T N -0.057 114.437 114.554 -0.100 0.000 2.788 124 T HA 0.095 4.466 4.350 0.035 0.000 0.287 124 T C 1.241 175.901 174.700 -0.067 0.000 1.007 124 T CA -0.593 61.458 62.100 -0.080 0.000 1.005 124 T CB 0.717 69.547 68.868 -0.063 0.000 1.012 124 T HN 0.510 nan 8.240 nan 0.000 0.530 125 L N 0.252 121.446 121.223 -0.048 0.000 2.042 125 L HA -0.085 4.275 4.340 0.035 0.000 0.210 125 L C 2.778 179.620 176.870 -0.046 0.000 1.076 125 L CA 1.637 56.451 54.840 -0.042 0.000 0.749 125 L CB -0.412 41.630 42.059 -0.027 0.000 0.893 125 L HN 0.680 nan 8.230 nan 0.000 0.432 126 E N -0.238 119.938 120.200 -0.040 0.000 2.110 126 E HA -0.250 4.121 4.350 0.035 0.000 0.193 126 E C 2.160 178.735 176.600 -0.040 0.000 0.988 126 E CA 1.208 57.585 56.400 -0.038 0.000 0.804 126 E CB -0.153 29.530 29.700 -0.030 0.000 0.745 126 E HN 0.670 nan 8.360 nan 0.000 0.458 127 Q N 0.084 119.860 119.800 -0.040 0.000 2.050 127 Q HA -0.106 4.255 4.340 0.035 0.000 0.202 127 Q C 2.364 178.356 176.000 -0.014 0.000 0.980 127 Q CA 1.398 57.181 55.803 -0.032 0.000 0.840 127 Q CB -0.019 28.693 28.738 -0.043 0.000 0.898 127 Q HN 0.116 nan 8.270 nan 0.000 0.424 128 V N 1.395 121.296 119.914 -0.021 0.000 2.295 128 V HA -0.291 3.850 4.120 0.035 0.000 0.246 128 V C 2.274 178.359 176.094 -0.015 0.000 1.049 128 V CA 1.961 64.272 62.300 0.017 0.000 1.024 128 V CB -0.584 31.231 31.823 -0.013 0.000 0.648 128 V HN 0.331 nan 8.190 nan 0.000 0.447 129 K N -0.167 120.190 120.400 -0.072 0.000 2.057 129 K HA -0.194 4.147 4.320 0.035 0.000 0.207 129 K C 2.212 178.759 176.600 -0.088 0.000 1.049 129 K CA 1.943 58.166 56.287 -0.107 0.000 0.931 129 K CB -0.316 32.117 32.500 -0.113 0.000 0.714 129 K HN 0.508 nan 8.250 nan 0.000 0.440 130 T N 1.016 115.535 114.554 -0.059 0.000 2.720 130 T HA -0.138 4.233 4.350 0.035 0.000 0.268 130 T C 1.804 176.503 174.700 -0.002 0.000 1.037 130 T CA 1.309 63.379 62.100 -0.049 0.000 1.144 130 T CB -0.150 68.698 68.868 -0.034 0.000 0.864 130 T HN 0.332 nan 8.240 nan 0.000 0.444 131 R N -0.158 120.386 120.500 0.074 0.000 2.091 131 R HA -0.059 4.302 4.340 0.035 0.000 0.238 131 R C 2.229 178.696 176.300 0.278 0.000 1.136 131 R CA 1.423 57.626 56.100 0.171 0.000 0.959 131 R CB -0.594 29.859 30.300 0.255 0.000 0.856 131 R HN 0.366 nan 8.270 nan 0.000 0.437 132 F N 2.244 122.259 119.950 0.109 0.000 2.134 132 F HA -0.162 4.386 4.527 0.035 0.000 0.299 132 F C 1.940 177.751 175.800 0.019 0.000 1.097 132 F CA 1.496 59.548 58.000 0.087 0.000 1.264 132 F CB -0.067 38.770 39.000 -0.272 0.000 1.001 132 F HN -0.176 nan 8.300 nan 0.000 0.479 133 K N -0.322 119.950 120.400 -0.214 0.000 2.063 133 K HA -0.210 4.131 4.320 0.035 0.000 0.208 133 K C 2.115 178.550 176.600 -0.276 0.000 1.048 133 K CA 2.082 58.175 56.287 -0.323 0.000 0.928 133 K CB -0.310 32.045 32.500 -0.242 0.000 0.713 133 K HN 0.352 nan 8.250 nan 0.000 0.442 134 M N -0.382 119.130 119.600 -0.148 0.000 2.175 134 M HA -0.135 4.366 4.480 0.035 0.000 0.264 134 M C 2.071 178.269 176.300 -0.170 0.000 1.063 134 M CA 1.374 56.597 55.300 -0.128 0.000 1.119 134 M CB -0.301 32.272 32.600 -0.045 0.000 1.377 134 M HN 0.093 nan 8.290 nan 0.000 0.415 135 F N 1.367 121.173 119.950 -0.240 0.000 2.102 135 F HA -0.187 4.362 4.527 0.036 0.000 0.298 135 F C 1.863 177.366 175.800 -0.495 0.000 1.105 135 F CA 1.570 59.403 58.000 -0.279 0.000 1.239 135 F CB -0.302 38.635 39.000 -0.105 0.000 0.991 135 F HN -0.041 nan 8.300 nan 0.000 0.474 136 L N 0.336 121.074 121.223 -0.808 0.000 2.042 136 L HA -0.268 4.093 4.340 0.035 0.000 0.210 136 L C 2.648 178.754 176.870 -1.274 0.000 1.076 136 L CA 1.964 56.091 54.840 -1.188 0.000 0.749 136 L CB -0.764 40.625 42.059 -1.116 0.000 0.893 136 L HN 0.179 nan 8.230 nan 0.000 0.432 137 K N -0.458 119.470 120.400 -0.787 0.000 2.026 137 K HA -0.221 4.120 4.320 0.035 0.000 0.208 137 K C 2.392 178.734 176.600 -0.429 0.000 1.048 137 K CA 1.789 57.767 56.287 -0.515 0.000 0.929 137 K CB -0.082 32.243 32.500 -0.291 0.000 0.713 137 K HN 0.100 nan 8.250 nan 0.000 0.439 138 S N 0.619 116.042 115.700 -0.462 0.000 2.368 138 S HA -0.148 4.343 4.470 0.035 0.000 0.225 138 S C 1.934 176.231 174.600 -0.505 0.000 1.030 138 S CA 1.188 59.149 58.200 -0.397 0.000 0.999 138 S CB -0.339 62.646 63.200 -0.359 0.000 0.844 138 S HN 0.373 nan 8.310 nan 0.000 0.459 139 L N 1.067 121.772 121.223 -0.864 0.000 1.989 139 L HA -0.027 4.334 4.340 0.035 0.000 0.211 139 L C 1.989 178.643 176.870 -0.359 0.000 1.071 139 L CA 2.088 56.404 54.840 -0.873 0.000 0.749 139 L CB -1.091 40.239 42.059 -1.214 0.000 0.890 139 L HN 0.302 nan 8.230 nan 0.000 0.431 140 F N -0.110 119.616 119.950 -0.373 0.000 2.095 140 F HA -0.234 4.319 4.527 0.043 0.000 0.298 140 F C 2.775 178.511 175.800 -0.106 0.000 1.104 140 F CA 1.595 59.488 58.000 -0.179 0.000 1.232 140 F CB -1.503 37.434 39.000 -0.106 0.000 0.987 140 F HN 0.297 nan 8.300 nan 0.000 0.475 141 Q N 0.756 120.589 119.800 0.054 0.000 2.050 141 Q HA -0.184 4.177 4.340 0.035 0.000 0.202 141 Q C 2.407 178.442 176.000 0.058 0.000 0.980 141 Q CA 1.788 57.615 55.803 0.041 0.000 0.840 141 Q CB -0.410 28.312 28.738 -0.027 0.000 0.898 141 Q HN 0.331 nan 8.270 nan 0.000 0.424 142 R N -1.049 119.440 120.500 -0.019 0.000 2.081 142 R HA -0.100 4.261 4.340 0.035 0.000 0.235 142 R C 1.922 178.243 176.300 0.035 0.000 1.131 142 R CA 1.623 57.727 56.100 0.006 0.000 0.960 142 R CB -0.095 30.207 30.300 0.003 0.000 0.856 142 R HN 0.320 nan 8.270 nan 0.000 0.436 143 M N -0.370 119.231 119.600 0.003 0.000 2.117 143 M HA -0.140 4.361 4.480 0.035 0.000 0.262 143 M C 2.074 178.456 176.300 0.137 0.000 1.065 143 M CA 1.332 56.651 55.300 0.033 0.000 1.114 143 M CB -1.025 31.341 32.600 -0.390 0.000 1.361 143 M HN 0.130 nan 8.290 nan 0.000 0.408 144 F N 1.458 121.408 119.950 -0.000 0.000 2.113 144 F HA -0.181 4.363 4.527 0.028 0.000 0.297 144 F C 2.262 178.065 175.800 0.005 0.000 1.103 144 F CA 1.704 59.719 58.000 0.024 0.000 1.248 144 F CB -0.134 38.879 39.000 0.022 0.000 0.999 144 F HN 0.236 nan 8.300 nan 0.000 0.475 145 E N -0.377 119.911 120.200 0.147 0.000 2.110 145 E HA -0.276 4.095 4.350 0.035 0.000 0.193 145 E C 2.022 178.567 176.600 -0.091 0.000 0.988 145 E CA 1.483 57.905 56.400 0.036 0.000 0.804 145 E CB -0.208 29.518 29.700 0.043 0.000 0.745 145 E HN 0.559 nan 8.360 nan 0.000 0.458 146 E N -0.162 119.944 120.200 -0.157 0.000 2.250 146 E HA -0.091 4.280 4.350 0.035 0.000 0.192 146 E C 0.589 176.886 176.600 -0.504 0.000 0.986 146 E CA 0.444 56.633 56.400 -0.351 0.000 0.849 146 E CB 0.345 29.754 29.700 -0.485 0.000 0.797 146 E HN 0.278 nan 8.360 nan 0.000 0.482 147 H N -0.672 118.330 119.070 -0.113 0.000 2.507 147 H HA 0.205 4.781 4.556 0.034 0.000 0.281 147 H C 1.146 176.365 175.328 -0.181 0.000 1.160 147 H CA 0.377 56.356 56.048 -0.114 0.000 0.981 147 H CB 0.839 30.555 29.762 -0.076 0.000 1.665 147 H HN 0.253 nan 8.280 nan 0.000 0.554 148 G N 0.499 109.205 108.800 -0.158 0.000 2.475 148 G HA2 -0.269 3.712 3.960 0.035 0.000 0.220 148 G HA3 -0.269 3.712 3.960 0.035 0.000 0.220 148 G C 1.605 176.444 174.900 -0.101 0.000 1.125 148 G CA 0.770 45.754 45.100 -0.193 0.000 0.755 148 G HN 0.290 nan 8.290 nan 0.000 0.565 149 S N 0.583 116.257 115.700 -0.044 0.000 2.469 149 S HA 0.088 4.579 4.470 0.035 0.000 0.238 149 S C 2.325 176.926 174.600 0.001 0.000 0.998 149 S CA 0.940 59.133 58.200 -0.011 0.000 0.957 149 S CB -0.059 63.150 63.200 0.015 0.000 0.764 149 S HN 0.604 nan 8.310 nan 0.000 0.514 150 A N 0.461 123.286 122.820 0.008 0.000 2.348 150 A HA 0.407 4.748 4.320 0.035 0.000 0.224 150 A C 0.579 178.156 177.584 -0.011 0.000 1.227 150 A CA -0.262 51.782 52.037 0.012 0.000 0.885 150 A CB -0.084 18.934 19.000 0.031 0.000 0.933 150 A HN 0.378 nan 8.150 nan 0.000 0.506 151 L N 0.759 121.951 121.223 -0.051 0.000 2.453 151 L HA 0.340 4.700 4.340 0.035 0.000 0.272 151 L C 0.512 177.365 176.870 -0.029 0.000 1.182 151 L CA -0.011 54.793 54.840 -0.061 0.000 0.858 151 L CB 0.993 42.973 42.059 -0.133 0.000 1.120 151 L HN 0.186 nan 8.230 nan 0.000 0.474 152 S N 0.584 116.275 115.700 -0.015 0.000 2.541 152 S HA 0.331 4.822 4.470 0.035 0.000 0.280 152 S C 0.435 175.022 174.600 -0.022 0.000 1.112 152 S CA -0.581 57.612 58.200 -0.012 0.000 0.925 152 S CB 2.032 65.232 63.200 0.000 0.000 1.067 152 S HN 0.567 nan 8.310 nan 0.000 0.479 153 S N 1.726 117.414 115.700 -0.020 0.000 2.528 153 S HA 0.120 4.611 4.470 0.035 0.000 0.219 153 S C 0.267 174.861 174.600 -0.011 0.000 0.985 153 S CA 0.039 58.223 58.200 -0.026 0.000 0.914 153 S CB 0.065 63.255 63.200 -0.017 0.000 0.776 153 S HN 0.604 nan 8.310 nan 0.000 0.526 154 V N 5.205 125.118 119.914 -0.001 0.000 2.439 154 V HA 0.226 4.367 4.120 0.035 0.000 0.271 154 V C -1.782 174.324 176.094 0.021 0.000 1.040 154 V CA -1.496 60.809 62.300 0.009 0.000 1.002 154 V CB -0.086 31.741 31.823 0.007 0.000 1.000 154 V HN 0.251 nan 8.190 nan 0.000 0.477 155 P HA 0.544 nan 4.420 nan 0.000 0.284 155 P C -0.623 176.693 177.300 0.027 0.000 1.258 155 P CA -0.402 62.725 63.100 0.044 0.000 0.824 155 P CB 1.620 33.353 31.700 0.055 0.000 1.038 156 S N -0.156 115.558 115.700 0.023 0.000 2.715 156 S HA 0.462 4.953 4.470 0.035 0.000 0.307 156 S C -0.451 174.150 174.600 0.002 0.000 1.119 156 S CA -0.662 57.544 58.200 0.009 0.000 0.937 156 S CB 1.298 64.501 63.200 0.004 0.000 1.150 156 S HN 0.499 nan 8.310 nan 0.000 0.521 157 E N 0.702 120.900 120.200 -0.004 0.000 2.313 157 E HA 0.557 4.928 4.350 0.035 0.000 0.272 157 E C -0.407 176.183 176.600 -0.017 0.000 1.038 157 E CA -0.449 55.945 56.400 -0.009 0.000 0.863 157 E CB 0.933 30.628 29.700 -0.008 0.000 1.060 157 E HN 0.703 nan 8.360 nan 0.000 0.402 158 A N 4.280 127.087 122.820 -0.022 0.000 3.029 158 A HA 0.135 4.476 4.320 0.035 0.000 0.251 158 A C -0.712 176.854 177.584 -0.029 0.000 1.749 158 A CA -0.287 51.732 52.037 -0.031 0.000 1.386 158 A CB -1.246 17.733 19.000 -0.035 0.000 1.043 158 A HN 0.580 nan 8.150 nan 0.000 0.638 159 D N -0.642 119.743 120.400 -0.025 0.000 2.388 159 D HA 0.308 4.969 4.640 0.035 0.000 0.254 159 D C 0.221 176.505 176.300 -0.027 0.000 1.111 159 D CA -0.630 53.356 54.000 -0.022 0.000 0.993 159 D CB 0.362 41.152 40.800 -0.016 0.000 1.118 159 D HN 0.330 nan 8.370 nan 0.000 0.502 160 Q N 0.119 119.904 119.800 -0.024 0.000 2.288 160 Q HA 0.261 4.622 4.340 0.035 0.000 0.254 160 Q C -1.971 174.015 176.000 -0.023 0.000 0.932 160 Q CA -1.621 54.165 55.803 -0.027 0.000 0.902 160 Q CB 0.654 29.379 28.738 -0.022 0.000 1.203 160 Q HN 0.410 nan 8.270 nan 0.000 0.415 161 P HA 0.027 nan 4.420 nan 0.000 0.273 161 P C -0.906 176.393 177.300 -0.001 0.000 1.250 161 P CA -0.296 62.794 63.100 -0.017 0.000 0.793 161 P CB 0.563 32.248 31.700 -0.026 0.000 1.011 162 V N 2.338 122.257 119.914 0.009 0.000 2.427 162 V HA 0.141 4.282 4.120 0.035 0.000 0.268 162 V C 0.654 176.769 176.094 0.035 0.000 1.046 162 V CA 0.125 62.434 62.300 0.016 0.000 0.970 162 V CB -0.262 31.569 31.823 0.013 0.000 1.001 162 V HN 0.316 nan 8.190 nan 0.000 0.476 163 I N 4.590 125.181 120.570 0.035 0.000 2.437 163 I HA 0.461 4.652 4.170 0.035 0.000 0.279 163 I C 0.748 176.883 176.117 0.030 0.000 1.028 163 I CA -0.160 61.173 61.300 0.054 0.000 1.142 163 I CB 1.577 39.614 38.000 0.062 0.000 1.266 163 I HN 0.633 nan 8.210 nan 0.000 0.461 164 A N 4.212 127.047 122.820 0.026 0.000 2.470 164 A HA 0.552 4.893 4.320 0.035 0.000 0.251 164 A C 1.408 178.993 177.584 0.002 0.000 1.245 164 A CA 0.269 52.312 52.037 0.011 0.000 0.932 164 A CB 0.090 19.096 19.000 0.010 0.000 1.037 164 A HN 1.001 nan 8.150 nan 0.000 0.522 165 G N -0.401 108.394 108.800 -0.008 0.000 2.182 165 G HA2 -0.188 3.793 3.960 0.035 0.000 0.248 165 G HA3 -0.188 3.793 3.960 0.035 0.000 0.248 165 G C -0.114 174.781 174.900 -0.008 0.000 1.042 165 G CA 0.518 45.600 45.100 -0.031 0.000 0.775 165 G HN 0.496 nan 8.290 nan 0.000 0.501 166 L N -1.446 119.770 121.223 -0.011 0.000 2.303 166 L HA 0.751 5.112 4.340 0.035 0.000 0.266 166 L C 1.835 178.671 176.870 -0.058 0.000 1.011 166 L CA -0.759 54.069 54.840 -0.019 0.000 0.818 166 L CB 1.372 43.415 42.059 -0.028 0.000 1.326 166 L HN 0.108 nan 8.230 nan 0.000 0.435 167 A N 0.431 123.097 122.820 -0.256 0.000 2.024 167 A HA -0.182 4.159 4.320 0.035 0.000 0.220 167 A C 1.368 178.951 177.584 -0.003 0.000 1.164 167 A CA 1.852 53.665 52.037 -0.374 0.000 0.643 167 A CB -0.580 17.885 19.000 -0.892 0.000 0.806 167 A HN 0.906 nan 8.150 nan 0.000 0.451 168 D N -0.157 120.245 120.400 0.003 0.000 2.328 168 D HA 0.031 4.692 4.640 0.035 0.000 0.221 168 D C -0.801 175.586 176.300 0.145 0.000 1.072 168 D CA -0.359 53.691 54.000 0.084 0.000 0.850 168 D CB -0.627 40.182 40.800 0.015 0.000 0.922 168 D HN 0.162 nan 8.370 nan 0.000 0.516 169 D N 1.008 121.528 120.400 0.200 0.000 2.586 169 D HA 0.259 4.920 4.640 0.035 0.000 0.234 169 D C 1.796 178.219 176.300 0.205 0.000 1.132 169 D CA 1.772 55.903 54.000 0.219 0.000 0.860 169 D CB 0.535 41.515 40.800 0.300 0.000 1.159 169 D HN 0.377 nan 8.370 nan 0.000 0.490 170 G N 2.020 110.879 108.800 0.098 0.000 2.184 170 G HA2 -0.279 3.702 3.960 0.035 0.000 0.264 170 G HA3 -0.279 3.702 3.960 0.035 0.000 0.264 170 G C 0.743 175.647 174.900 0.005 0.000 0.975 170 G CA 0.601 45.718 45.100 0.029 0.000 0.642 170 G HN 0.818 nan 8.290 nan 0.000 0.536 171 A N -0.844 122.000 122.820 0.041 0.000 2.571 171 A HA 0.601 4.942 4.320 0.035 0.000 0.274 171 A C 1.641 179.247 177.584 0.036 0.000 1.196 171 A CA 1.208 53.259 52.037 0.024 0.000 0.957 171 A CB 0.144 19.179 19.000 0.058 0.000 1.150 171 A HN 0.346 nan 8.150 nan 0.000 0.539 172 Q N 0.895 120.712 119.800 0.028 0.000 2.112 172 Q HA -0.090 4.271 4.340 0.035 0.000 0.206 172 Q C 0.538 176.543 176.000 0.008 0.000 0.987 172 Q CA 1.751 57.564 55.803 0.016 0.000 0.858 172 Q CB -0.055 28.690 28.738 0.011 0.000 0.905 172 Q HN 0.589 nan 8.270 nan 0.000 0.420 173 N N -0.224 118.480 118.700 0.006 0.000 2.467 173 N HA 0.153 4.914 4.740 0.035 0.000 0.278 173 N C -1.308 174.206 175.510 0.006 0.000 1.306 173 N CA 0.093 53.146 53.050 0.005 0.000 0.905 173 N CB 1.680 40.168 38.487 0.002 0.000 1.236 173 N HN -0.056 nan 8.380 nan 0.000 0.509 174 V N 2.728 122.648 119.914 0.010 0.000 2.276 174 V HA 0.221 4.362 4.120 0.035 0.000 0.268 174 V C -1.357 174.754 176.094 0.029 0.000 1.032 174 V CA -1.078 61.228 62.300 0.009 0.000 0.810 174 V CB 1.788 33.599 31.823 -0.020 0.000 1.060 174 V HN 0.037 nan 8.190 nan 0.000 0.446 175 P HA -0.019 nan 4.420 nan 0.000 0.221 175 P C 0.564 177.869 177.300 0.008 0.000 1.150 175 P CA 0.748 63.866 63.100 0.030 0.000 0.800 175 P CB 0.457 32.175 31.700 0.030 0.000 0.787 176 V N 1.438 121.338 119.914 -0.022 0.000 2.455 176 V HA 0.162 4.303 4.120 0.035 0.000 0.273 176 V C -0.081 176.068 176.094 0.091 0.000 1.045 176 V CA -0.038 62.192 62.300 -0.116 0.000 0.976 176 V CB -0.369 31.288 31.823 -0.277 0.000 0.993 176 V HN 0.228 nan 8.190 nan 0.000 0.475 177 H N 3.330 122.407 119.070 0.011 0.000 3.224 177 H HA 0.630 5.208 4.556 0.037 0.000 0.331 177 H C -0.325 175.181 175.328 0.296 0.000 1.002 177 H CA -0.388 55.776 56.048 0.193 0.000 1.473 177 H CB 1.124 30.949 29.762 0.106 0.000 1.830 177 H HN 0.811 nan 8.280 nan 0.000 0.485 178 A N 4.192 127.403 122.820 0.652 0.000 2.306 178 A HA 0.509 4.850 4.320 0.035 0.000 0.314 178 A C -1.196 176.709 177.584 0.534 0.000 1.164 178 A CA -0.638 51.724 52.037 0.541 0.000 0.822 178 A CB 0.910 20.249 19.000 0.564 0.000 1.130 178 A HN 0.525 nan 8.150 nan 0.000 0.496 179 L N 2.566 123.908 121.223 0.199 0.000 2.317 179 L HA 0.746 5.107 4.340 0.035 0.000 0.281 179 L C -0.330 176.615 176.870 0.126 0.000 1.024 179 L CA -0.328 54.457 54.840 -0.091 0.000 0.810 179 L CB 1.360 42.965 42.059 -0.757 0.000 1.240 179 L HN 0.794 nan 8.230 nan 0.000 0.427 180 M N 5.811 125.509 119.600 0.162 0.000 2.259 180 M HA 0.618 5.119 4.480 0.035 0.000 0.304 180 M C -1.931 174.410 176.300 0.067 0.000 1.019 180 M CA -0.612 54.808 55.300 0.199 0.000 0.922 180 M CB 1.681 34.453 32.600 0.286 0.000 1.600 180 M HN 0.399 nan 8.290 nan 0.000 0.433 181 V N 3.894 123.812 119.914 0.008 0.000 2.409 181 V HA 0.704 4.845 4.120 0.035 0.000 0.291 181 V C -0.402 175.626 176.094 -0.111 0.000 1.020 181 V CA -0.173 62.098 62.300 -0.047 0.000 0.848 181 V CB 1.343 33.126 31.823 -0.066 0.000 0.990 181 V HN 1.022 nan 8.190 nan 0.000 0.430 182 S N 2.829 118.442 115.700 -0.144 0.000 3.576 182 S HA 0.630 5.121 4.470 0.035 0.000 0.321 182 S C -1.430 172.956 174.600 -0.358 0.000 1.174 182 S CA -0.520 57.537 58.200 -0.239 0.000 1.102 182 S CB 1.468 64.641 63.200 -0.046 0.000 1.467 182 S HN 0.793 nan 8.310 nan 0.000 0.701 183 H N -0.818 118.339 119.070 0.144 0.000 2.865 183 H HA 0.371 4.947 4.556 0.035 0.000 0.372 183 H C 1.053 176.506 175.328 0.208 0.000 1.173 183 H CA -0.136 56.046 56.048 0.224 0.000 1.147 183 H CB 1.440 31.313 29.762 0.185 0.000 1.805 183 H HN 0.771 nan 8.280 nan 0.000 0.553 184 G N 0.656 109.634 108.800 0.297 0.000 2.433 184 G HA2 -0.248 3.733 3.960 0.035 0.000 0.216 184 G HA3 -0.248 3.733 3.960 0.035 0.000 0.216 184 G C 1.560 176.582 174.900 0.205 0.000 1.186 184 G CA 1.143 46.360 45.100 0.195 0.000 0.779 184 G HN 0.629 nan 8.290 nan 0.000 0.543 185 A N 0.231 123.206 122.820 0.258 0.000 1.873 185 A HA 0.094 4.435 4.320 0.035 0.000 0.215 185 A C 2.207 179.891 177.584 0.167 0.000 1.186 185 A CA 1.581 53.751 52.037 0.223 0.000 0.616 185 A CB -0.611 18.577 19.000 0.314 0.000 0.823 185 A HN 0.391 nan 8.150 nan 0.000 0.442 186 F N 0.639 120.629 119.950 0.067 0.000 2.095 186 F HA -0.205 4.343 4.527 0.035 0.000 0.298 186 F C 1.976 177.735 175.800 -0.068 0.000 1.104 186 F CA 2.002 60.001 58.000 -0.001 0.000 1.232 186 F CB -0.215 38.803 39.000 0.030 0.000 0.987 186 F HN 0.186 nan 8.300 nan 0.000 0.475 187 I N -0.167 120.485 120.570 0.137 0.000 2.226 187 I HA -0.286 3.905 4.170 0.035 0.000 0.245 187 I C 2.656 178.713 176.117 -0.100 0.000 1.100 187 I CA 1.373 62.668 61.300 -0.009 0.000 1.374 187 I CB -0.496 37.571 38.000 0.112 0.000 1.057 187 I HN 0.082 nan 8.210 nan 0.000 0.413 188 R N 1.149 121.641 120.500 -0.013 0.000 2.073 188 R HA -0.164 4.197 4.340 0.035 0.000 0.234 188 R C 2.344 178.615 176.300 -0.047 0.000 1.134 188 R CA 1.661 57.770 56.100 0.015 0.000 0.952 188 R CB -0.226 30.112 30.300 0.064 0.000 0.850 188 R HN 0.274 nan 8.270 nan 0.000 0.433 189 I N 0.195 120.685 120.570 -0.132 0.000 2.226 189 I HA -0.275 3.916 4.170 0.035 0.000 0.245 189 I C 2.226 178.167 176.117 -0.293 0.000 1.100 189 I CA 1.292 62.484 61.300 -0.181 0.000 1.374 189 I CB -0.142 37.737 38.000 -0.201 0.000 1.057 189 I HN 0.167 nan 8.210 nan 0.000 0.413 190 S N 0.194 115.525 115.700 -0.614 0.000 2.368 190 S HA -0.129 4.362 4.470 0.035 0.000 0.224 190 S C 2.132 176.407 174.600 -0.542 0.000 1.029 190 S CA 1.127 58.688 58.200 -1.064 0.000 0.988 190 S CB -0.313 61.702 63.200 -1.974 0.000 0.838 190 S HN 0.211 nan 8.310 nan 0.000 0.462 191 V N 2.011 121.754 119.914 -0.286 0.000 2.287 191 V HA -0.214 3.927 4.120 0.035 0.000 0.248 191 V C 2.533 178.680 176.094 0.089 0.000 1.053 191 V CA 2.003 64.277 62.300 -0.044 0.000 1.027 191 V CB -0.603 31.292 31.823 0.120 0.000 0.646 191 V HN 0.394 nan 8.190 nan 0.000 0.447 192 R N -0.839 119.750 120.500 0.149 0.000 2.096 192 R HA -0.230 4.131 4.340 0.035 0.000 0.235 192 R C 2.397 178.795 176.300 0.164 0.000 1.127 192 R CA 2.016 58.273 56.100 0.262 0.000 0.968 192 R CB -0.396 29.973 30.300 0.115 0.000 0.861 192 R HN 0.735 nan 8.270 nan 0.000 0.440 193 H N 0.524 119.605 119.070 0.020 0.000 2.290 193 H HA -0.104 4.474 4.556 0.036 0.000 0.298 193 H C 1.903 177.287 175.328 0.093 0.000 1.087 193 H CA 2.230 58.316 56.048 0.064 0.000 1.291 193 H CB -0.326 29.511 29.762 0.124 0.000 1.369 193 H HN 0.156 nan 8.280 nan 0.000 0.492 194 L N -0.671 120.523 121.223 -0.048 0.000 2.012 194 L HA -0.179 4.182 4.340 0.035 0.000 0.210 194 L C 2.534 179.346 176.870 -0.096 0.000 1.073 194 L CA 1.369 56.116 54.840 -0.155 0.000 0.748 194 L CB -0.420 41.409 42.059 -0.382 0.000 0.891 194 L HN 0.240 nan 8.230 nan 0.000 0.431 195 V N -0.833 119.101 119.914 0.033 0.000 2.379 195 V HA -0.187 3.954 4.120 0.035 0.000 0.243 195 V C 2.274 178.434 176.094 0.110 0.000 1.035 195 V CA 1.627 63.994 62.300 0.112 0.000 1.035 195 V CB -0.077 31.847 31.823 0.169 0.000 0.673 195 V HN 0.402 nan 8.190 nan 0.000 0.457 196 E N -0.361 119.920 120.200 0.135 0.000 2.099 196 E HA -0.131 4.240 4.350 0.035 0.000 0.191 196 E C 1.790 178.399 176.600 0.015 0.000 0.962 196 E CA 0.793 57.251 56.400 0.098 0.000 0.826 196 E CB 0.122 29.877 29.700 0.092 0.000 0.788 196 E HN 0.509 nan 8.360 nan 0.000 0.461 197 D N 0.219 120.597 120.400 -0.036 0.000 2.183 197 D HA 0.000 4.661 4.640 0.035 0.000 0.203 197 D C 0.587 176.821 176.300 -0.109 0.000 0.969 197 D CA 0.722 54.686 54.000 -0.060 0.000 0.842 197 D CB 0.269 41.055 40.800 -0.023 0.000 0.957 197 D HN 0.156 nan 8.370 nan 0.000 0.484 198 L N 0.287 121.407 121.223 -0.172 0.000 2.332 198 L HA 0.307 4.668 4.340 0.035 0.000 0.269 198 L C 0.380 177.213 176.870 -0.061 0.000 1.016 198 L CA -1.200 53.567 54.840 -0.121 0.000 0.809 198 L CB 0.984 42.948 42.059 -0.158 0.000 1.280 198 L HN -0.228 nan 8.230 nan 0.000 0.447 199 Q N 1.016 120.789 119.800 -0.044 0.000 2.255 199 Q HA 0.190 4.551 4.340 0.035 0.000 0.280 199 Q C -1.027 174.944 176.000 -0.048 0.000 1.068 199 Q CA 0.357 56.136 55.803 -0.039 0.000 0.911 199 Q CB 0.773 29.486 28.738 -0.041 0.000 1.157 199 Q HN 0.572 nan 8.270 nan 0.000 0.380 200 C N 4.810 124.089 119.300 -0.035 0.000 2.985 200 C HA 0.673 5.154 4.460 0.035 0.000 0.332 200 C C -1.019 173.955 174.990 -0.027 0.000 1.164 200 C CA -0.774 58.225 59.018 -0.032 0.000 1.347 200 C CB 0.465 28.203 27.740 -0.003 0.000 1.764 200 C HN 0.982 nan 8.230 nan 0.000 0.489 201 C N 4.960 124.236 119.300 -0.040 0.000 2.355 201 C HA 0.771 5.252 4.460 0.035 0.000 0.332 201 C C -0.387 174.568 174.990 -0.058 0.000 1.255 201 C CA -0.605 58.386 59.018 -0.046 0.000 1.792 201 C CB 0.204 27.911 27.740 -0.056 0.000 2.300 201 C HN 0.810 nan 8.230 nan 0.000 0.515 202 L N 4.412 125.600 121.223 -0.059 0.000 2.386 202 L HA 0.551 4.912 4.340 0.035 0.000 0.271 202 L C -1.970 174.859 176.870 -0.069 0.000 0.993 202 L CA -1.364 53.427 54.840 -0.082 0.000 0.819 202 L CB 2.130 44.140 42.059 -0.083 0.000 1.294 202 L HN 0.509 nan 8.230 nan 0.000 0.414 203 P HA 0.200 nan 4.420 nan 0.000 0.274 203 P C -0.710 176.567 177.300 -0.038 0.000 1.256 203 P CA -0.531 62.538 63.100 -0.052 0.000 0.795 203 P CB 0.792 32.462 31.700 -0.049 0.000 1.038 204 A N 0.183 122.987 122.820 -0.027 0.000 2.540 204 A HA 0.407 4.748 4.320 0.035 0.000 0.239 204 A C 1.430 179.003 177.584 -0.018 0.000 1.061 204 A CA 0.726 52.751 52.037 -0.020 0.000 0.758 204 A CB -1.456 17.536 19.000 -0.014 0.000 0.991 204 A HN 0.964 nan 8.150 nan 0.000 0.502 205 G N 0.486 109.276 108.800 -0.018 0.000 2.179 205 G HA2 -0.140 3.841 3.960 0.035 0.000 0.260 205 G HA3 -0.140 3.841 3.960 0.035 0.000 0.260 205 G C 0.078 174.966 174.900 -0.020 0.000 0.977 205 G CA 0.371 45.462 45.100 -0.015 0.000 0.641 205 G HN 1.578 nan 8.290 nan 0.000 0.533 206 L N 1.943 123.148 121.223 -0.031 0.000 2.283 206 L HA 0.580 4.941 4.340 0.035 0.000 0.287 206 L C 0.368 177.208 176.870 -0.050 0.000 1.073 206 L CA -1.118 53.696 54.840 -0.043 0.000 0.822 206 L CB 0.441 42.461 42.059 -0.064 0.000 1.186 206 L HN 0.025 nan 8.230 nan 0.000 0.436 207 K N 5.575 125.951 120.400 -0.040 0.000 2.350 207 K HA 0.123 4.464 4.320 0.035 0.000 0.279 207 K C 1.108 177.673 176.600 -0.058 0.000 1.027 207 K CA -0.403 55.866 56.287 -0.031 0.000 0.969 207 K CB 0.951 33.445 32.500 -0.011 0.000 0.954 207 K HN 0.612 nan 8.250 nan 0.000 0.474 208 M N 1.600 121.177 119.600 -0.038 0.000 2.202 208 M HA -0.162 4.339 4.480 0.035 0.000 0.262 208 M C 1.014 177.322 176.300 0.014 0.000 1.063 208 M CA 1.435 56.698 55.300 -0.061 0.000 1.097 208 M CB -0.937 31.724 32.600 0.102 0.000 1.382 208 M HN 0.451 nan 8.290 nan 0.000 0.413 209 N N 0.457 119.195 118.700 0.062 0.000 2.166 209 N HA -0.178 4.583 4.740 0.035 0.000 0.186 209 N C 1.728 177.270 175.510 0.054 0.000 1.019 209 N CA 1.125 54.231 53.050 0.094 0.000 0.856 209 N CB -0.375 38.152 38.487 0.066 0.000 0.993 209 N HN 0.403 nan 8.380 nan 0.000 0.426 210 Q N 0.961 120.760 119.800 -0.001 0.000 2.046 210 Q HA 0.003 4.364 4.340 0.035 0.000 0.200 210 Q C 1.875 177.840 176.000 -0.059 0.000 0.975 210 Q CA 1.155 56.947 55.803 -0.017 0.000 0.836 210 Q CB -0.446 28.277 28.738 -0.025 0.000 0.896 210 Q HN 0.100 nan 8.270 nan 0.000 0.428 211 V N 0.258 120.064 119.914 -0.180 0.000 2.317 211 V HA -0.243 3.898 4.120 0.035 0.000 0.251 211 V C 1.530 177.446 176.094 -0.297 0.000 1.065 211 V CA 1.924 64.014 62.300 -0.350 0.000 1.049 211 V CB -0.630 30.774 31.823 -0.698 0.000 0.651 211 V HN 0.339 nan 8.190 nan 0.000 0.450 212 F N 0.538 120.512 119.950 0.039 0.000 2.660 212 F HA 0.248 4.795 4.527 0.034 0.000 0.302 212 F C 1.467 177.286 175.800 0.032 0.000 1.103 212 F CA -0.439 57.582 58.000 0.035 0.000 1.340 212 F CB -0.808 38.208 39.000 0.027 0.000 1.048 212 F HN 0.137 nan 8.300 nan 0.000 0.551 213 S N 1.293 117.084 115.700 0.152 0.000 2.600 213 S HA 0.371 4.862 4.470 0.035 0.000 0.265 213 S C -2.536 172.123 174.600 0.097 0.000 1.325 213 S CA -1.304 56.961 58.200 0.107 0.000 1.002 213 S CB 0.621 63.861 63.200 0.066 0.000 0.921 213 S HN -0.079 nan 8.310 nan 0.000 0.554 214 P HA 0.198 nan 4.420 nan 0.000 0.275 214 P C -0.381 176.956 177.300 0.061 0.000 1.227 214 P CA -0.652 62.492 63.100 0.073 0.000 0.781 214 P CB 0.290 32.027 31.700 0.062 0.000 0.906 215 C N 5.952 125.291 119.300 0.065 0.000 2.514 215 C HA 0.409 4.890 4.460 0.035 0.000 0.392 215 C C -1.780 173.227 174.990 0.027 0.000 1.294 215 C CA -1.637 57.413 59.018 0.054 0.000 1.957 215 C CB -0.545 27.235 27.740 0.066 0.000 2.541 215 C HN 0.508 nan 8.230 nan 0.000 0.569 216 P HA 0.154 nan 4.420 nan 0.000 0.274 216 P C -0.859 176.420 177.300 -0.035 0.000 1.256 216 P CA -0.155 62.939 63.100 -0.011 0.000 0.795 216 P CB 0.419 32.105 31.700 -0.022 0.000 1.038 217 N N 0.297 118.959 118.700 -0.063 0.000 2.411 217 N HA 0.084 4.845 4.740 0.035 0.000 0.261 217 N C 0.628 176.122 175.510 -0.027 0.000 1.248 217 N CA 1.404 54.388 53.050 -0.111 0.000 0.885 217 N CB -0.451 37.983 38.487 -0.090 0.000 1.062 217 N HN 0.669 nan 8.380 nan 0.000 0.471 218 T N -1.853 112.687 114.554 -0.024 0.000 5.221 218 T HA -0.211 4.160 4.350 0.035 0.000 0.299 218 T C 0.537 175.348 174.700 0.185 0.000 1.489 218 T CA 0.552 62.705 62.100 0.089 0.000 2.593 218 T CB -2.292 66.684 68.868 0.181 0.000 1.859 218 T HN 0.670 nan 8.240 nan 0.000 0.982 219 G N 0.389 109.256 108.800 0.111 0.000 2.432 219 G HA2 0.538 4.519 3.960 0.035 0.000 0.239 219 G HA3 0.538 4.519 3.960 0.035 0.000 0.239 219 G C -0.042 174.959 174.900 0.168 0.000 1.291 219 G CA -0.596 44.587 45.100 0.138 0.000 0.863 219 G HN 0.817 nan 8.290 nan 0.000 0.560 220 I N 1.142 121.850 120.570 0.231 0.000 2.436 220 I HA 0.317 4.508 4.170 0.035 0.000 0.289 220 I C -0.032 176.335 176.117 0.417 0.000 1.010 220 I CA -0.422 61.063 61.300 0.309 0.000 1.098 220 I CB 2.122 40.342 38.000 0.366 0.000 1.266 220 I HN 0.339 nan 8.210 nan 0.000 0.434 221 S N 5.616 121.480 115.700 0.274 0.000 2.600 221 S HA 0.694 5.185 4.470 0.035 0.000 0.300 221 S C -0.649 173.839 174.600 -0.186 0.000 1.087 221 S CA -0.852 57.390 58.200 0.071 0.000 0.965 221 S CB 2.571 65.849 63.200 0.131 0.000 1.089 221 S HN 0.580 nan 8.310 nan 0.000 0.496 222 R N 0.926 121.025 120.500 -0.668 0.000 2.548 222 R HA 0.562 4.922 4.340 0.035 0.000 0.280 222 R C -2.144 173.798 176.300 -0.597 0.000 1.061 222 R CA -0.378 55.377 56.100 -0.575 0.000 0.915 222 R CB 0.889 30.578 30.300 -1.018 0.000 1.210 222 R HN 0.605 nan 8.270 nan 0.000 0.442 223 F N 4.075 123.936 119.950 -0.147 0.000 2.563 223 F HA 0.545 5.092 4.527 0.032 0.000 0.316 223 F C -0.014 175.662 175.800 -0.206 0.000 1.076 223 F CA -1.073 56.796 58.000 -0.217 0.000 0.921 223 F CB 1.825 40.663 39.000 -0.269 0.000 1.209 223 F HN 0.157 nan 8.300 nan 0.000 0.462 224 I N 2.922 123.399 120.570 -0.154 0.000 2.354 224 I HA 0.328 4.519 4.170 0.035 0.000 0.292 224 I C -0.750 175.151 176.117 -0.359 0.000 0.989 224 I CA -0.911 60.278 61.300 -0.184 0.000 1.188 224 I CB 0.792 38.699 38.000 -0.155 0.000 1.342 224 I HN 0.391 nan 8.210 nan 0.000 0.457 225 F N 3.350 123.022 119.950 -0.464 0.000 2.443 225 F HA 0.469 5.015 4.527 0.032 0.000 0.335 225 F C 0.686 176.222 175.800 -0.441 0.000 1.104 225 F CA -0.459 57.227 58.000 -0.523 0.000 1.013 225 F CB 1.987 40.433 39.000 -0.923 0.000 1.136 225 F HN 0.273 nan 8.300 nan 0.000 0.470 226 T N 4.964 119.460 114.554 -0.096 0.000 2.792 226 T HA 0.617 4.988 4.350 0.035 0.000 0.280 226 T C -0.489 174.206 174.700 -0.008 0.000 0.990 226 T CA -0.492 61.596 62.100 -0.020 0.000 0.960 226 T CB 0.703 69.578 68.868 0.012 0.000 0.939 226 T HN 0.482 nan 8.240 nan 0.000 0.439 227 I N 0.431 121.036 120.570 0.058 0.000 2.530 227 I HA 0.649 4.840 4.170 0.035 0.000 0.297 227 I C -0.636 175.619 176.117 0.230 0.000 1.011 227 I CA -0.921 60.378 61.300 -0.002 0.000 1.107 227 I CB 1.889 39.745 38.000 -0.240 0.000 1.285 227 I HN 0.570 nan 8.210 nan 0.000 0.436 228 H N 3.659 122.683 119.070 -0.078 0.000 2.679 228 H HA 0.521 5.078 4.556 0.002 0.000 0.367 228 H C -1.099 174.147 175.328 -0.136 0.000 1.162 228 H CA -1.092 54.926 56.048 -0.050 0.000 1.181 228 H CB 2.842 32.584 29.762 -0.033 0.000 1.693 228 H HN 0.511 nan 8.280 nan 0.000 0.538 229 R N 1.677 122.137 120.500 -0.066 0.000 2.338 229 R HA 0.240 4.601 4.340 0.035 0.000 0.317 229 R C -1.157 175.114 176.300 -0.049 0.000 0.968 229 R CA -0.418 55.583 56.100 -0.165 0.000 0.849 229 R CB 0.896 30.999 30.300 -0.327 0.000 1.128 229 R HN 0.682 nan 8.270 nan 0.000 0.448 230 E N 3.229 123.406 120.200 -0.038 0.000 2.265 230 E HA 0.132 4.503 4.350 0.035 0.000 0.262 230 E C -0.957 175.630 176.600 -0.022 0.000 0.889 230 E CA -0.582 55.811 56.400 -0.010 0.000 0.789 230 E CB 1.710 31.417 29.700 0.012 0.000 1.221 230 E HN 0.556 nan 8.360 nan 0.000 0.414 231 E N 1.491 121.680 120.200 -0.018 0.000 2.637 231 E HA -0.255 4.116 4.350 0.035 0.000 0.265 231 E C -0.104 176.479 176.600 -0.028 0.000 1.073 231 E CA 1.021 57.410 56.400 -0.017 0.000 0.778 231 E CB -2.238 27.455 29.700 -0.011 0.000 1.362 231 E HN 0.675 nan 8.360 nan 0.000 0.413 232 S N -2.939 112.735 115.700 -0.044 0.000 3.127 232 S HA -0.222 4.269 4.470 0.035 0.000 0.281 232 S C 0.401 174.954 174.600 -0.079 0.000 1.293 232 S CA 1.103 59.265 58.200 -0.063 0.000 1.156 232 S CB -0.743 62.435 63.200 -0.037 0.000 1.389 232 S HN 0.311 nan 8.310 nan 0.000 0.672 233 V N 2.366 122.241 119.914 -0.066 0.000 2.432 233 V HA 0.387 4.528 4.120 0.035 0.000 0.275 233 V C 0.441 176.487 176.094 -0.080 0.000 1.043 233 V CA -0.370 61.896 62.300 -0.057 0.000 0.925 233 V CB 1.342 33.150 31.823 -0.026 0.000 0.985 233 V HN 0.318 nan 8.190 nan 0.000 0.466 234 L N 6.389 127.564 121.223 -0.080 0.000 2.305 234 L HA 0.584 4.945 4.340 0.035 0.000 0.281 234 L C 0.290 177.191 176.870 0.051 0.000 1.085 234 L CA -0.072 54.721 54.840 -0.079 0.000 0.813 234 L CB 0.780 42.788 42.059 -0.084 0.000 1.157 234 L HN 0.597 nan 8.230 nan 0.000 0.436 235 R N 1.998 122.499 120.500 0.001 0.000 2.651 235 R HA 0.619 4.980 4.340 0.035 0.000 0.278 235 R C -0.944 175.304 176.300 -0.087 0.000 1.010 235 R CA -0.794 55.329 56.100 0.038 0.000 0.896 235 R CB 2.048 32.361 30.300 0.022 0.000 1.211 235 R HN 0.685 nan 8.270 nan 0.000 0.456 236 A N 1.011 123.797 122.820 -0.058 0.000 2.404 236 A HA 0.206 4.547 4.320 0.035 0.000 0.273 236 A C 1.057 178.590 177.584 -0.085 0.000 1.144 236 A CA -0.145 51.829 52.037 -0.104 0.000 0.806 236 A CB 0.173 19.233 19.000 0.099 0.000 1.080 236 A HN 0.905 nan 8.150 nan 0.000 0.509 237 T N 0.323 114.779 114.554 -0.164 0.000 3.031 237 T HA 0.187 4.558 4.350 0.035 0.000 0.254 237 T C 0.811 175.420 174.700 -0.152 0.000 1.060 237 T CA 0.524 62.485 62.100 -0.231 0.000 1.135 237 T CB -0.006 68.552 68.868 -0.516 0.000 0.896 237 T HN 0.652 nan 8.240 nan 0.000 0.472 238 R N 0.218 120.643 120.500 -0.124 0.000 2.574 238 R HA 0.680 5.041 4.340 0.035 0.000 0.288 238 R C -1.958 174.249 176.300 -0.156 0.000 1.004 238 R CA -0.864 55.167 56.100 -0.114 0.000 0.895 238 R CB 1.423 31.665 30.300 -0.096 0.000 1.191 238 R HN 0.270 nan 8.270 nan 0.000 0.444 239 I N 3.570 124.031 120.570 -0.182 0.000 2.447 239 I HA 0.250 4.441 4.170 0.035 0.000 0.287 239 I C -0.853 175.153 176.117 -0.186 0.000 1.023 239 I CA -0.844 60.267 61.300 -0.316 0.000 1.083 239 I CB 2.120 39.916 38.000 -0.341 0.000 1.245 239 I HN 0.519 nan 8.210 nan 0.000 0.434 240 Q N 5.015 124.696 119.800 -0.197 0.000 2.341 240 Q HA 0.551 4.912 4.340 0.035 0.000 0.268 240 Q C -0.278 175.617 176.000 -0.175 0.000 1.013 240 Q CA -0.430 55.288 55.803 -0.141 0.000 0.798 240 Q CB 1.929 30.583 28.738 -0.141 0.000 1.253 240 Q HN 0.768 nan 8.270 nan 0.000 0.457 241 G N 2.064 110.738 108.800 -0.211 0.000 2.406 241 G HA2 0.369 4.350 3.960 0.035 0.000 0.251 241 G HA3 0.369 4.350 3.960 0.035 0.000 0.251 241 G C 0.023 174.655 174.900 -0.447 0.000 1.271 241 G CA -0.307 44.441 45.100 -0.587 0.000 0.859 241 G HN 0.596 nan 8.290 nan 0.000 0.540 242 V N 1.728 121.302 119.914 -0.567 0.000 2.840 242 V HA 0.399 4.540 4.120 0.035 0.000 0.234 242 V C 0.216 176.219 176.094 -0.151 0.000 1.159 242 V CA 0.983 63.096 62.300 -0.312 0.000 1.194 242 V CB -0.673 30.963 31.823 -0.312 0.000 0.971 242 V HN 0.749 nan 8.190 nan 0.000 0.494 243 F N -1.146 118.666 119.950 -0.229 0.000 2.668 243 F HA 0.846 5.394 4.527 0.036 0.000 0.309 243 F C -1.434 174.263 175.800 -0.171 0.000 1.117 243 F CA -1.489 56.420 58.000 -0.152 0.000 0.951 243 F CB 1.293 40.263 39.000 -0.051 0.000 1.323 243 F HN -0.252 nan 8.300 nan 0.000 0.451 244 I N 2.518 123.165 120.570 0.127 0.000 2.533 244 I HA 0.305 4.496 4.170 0.035 0.000 0.290 244 I C -0.562 175.635 176.117 0.133 0.000 1.056 244 I CA -0.841 60.497 61.300 0.062 0.000 1.057 244 I CB 1.513 39.494 38.000 -0.031 0.000 1.240 244 I HN 0.817 nan 8.210 nan 0.000 0.423 245 N N 2.775 121.565 118.700 0.150 0.000 2.721 245 N HA -0.228 4.533 4.740 0.035 0.000 0.249 245 N C 0.369 175.939 175.510 0.099 0.000 1.072 245 N CA 0.635 53.756 53.050 0.118 0.000 0.710 245 N CB -1.029 37.501 38.487 0.072 0.000 0.993 245 N HN 0.657 nan 8.380 nan 0.000 0.547 246 R N 1.510 122.103 120.500 0.156 0.000 2.537 246 R HA 0.089 4.450 4.340 0.035 0.000 0.280 246 R C 0.918 177.215 176.300 -0.005 0.000 1.058 246 R CA 0.347 56.466 56.100 0.030 0.000 1.057 246 R CB 0.410 30.657 30.300 -0.087 0.000 0.973 246 R HN 0.338 nan 8.270 nan 0.000 0.438 247 K N 2.240 122.564 120.400 -0.127 0.000 2.895 247 K HA 0.160 4.501 4.320 0.035 0.000 0.200 247 K C -0.527 175.827 176.600 -0.410 0.000 1.133 247 K CA -0.579 55.525 56.287 -0.305 0.000 1.060 247 K CB 0.776 33.131 32.500 -0.240 0.000 0.735 247 K HN 0.419 nan 8.250 nan 0.000 0.451 248 D N 2.205 122.413 120.400 -0.319 0.000 2.149 248 D HA -0.215 4.446 4.640 0.035 0.000 0.198 248 D C 1.763 177.900 176.300 -0.271 0.000 0.990 248 D CA 1.463 55.307 54.000 -0.260 0.000 0.839 248 D CB -0.169 40.505 40.800 -0.210 0.000 0.948 248 D HN 0.603 nan 8.370 nan 0.000 0.460 249 H N -0.005 118.825 119.070 -0.399 0.000 2.518 249 H HA 0.017 4.594 4.556 0.035 0.000 0.289 249 H C 1.098 176.360 175.328 -0.110 0.000 1.051 249 H CA 0.318 56.223 56.048 -0.238 0.000 1.280 249 H CB -0.408 29.186 29.762 -0.281 0.000 1.380 249 H HN 0.152 nan 8.280 nan 0.000 0.566 250 L N 0.000 120.869 121.223 -0.590 0.000 2.949 250 L HA 0.000 4.361 4.340 0.035 0.000 0.249 250 L CA 0.000 54.639 54.840 -0.335 0.000 0.813 250 L CB 0.000 41.831 42.059 -0.380 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502