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 2rdg_1_A DATA FIRST_RESID 5 DATA SEQUENCE VRSQATQDLS EYYNRPYFDL RNLSGYREGN TVTFINHYQQ TDVKLEGKDK DATA SEQUENCE DKIKDGNNEN LDVFVVREGS GRQADNNSIG GITKTNRTQH IDTVQNVNLL DATA SEQUENCE VSKSTGQHTT SVTSTNYSIY KEEISLKELD FKLRKHLIDK HDLYKTEPKD DATA SEQUENCE SKIRVTMKNG DFYTFELNKK LQTHRMGDVI DGRNIEKIEV NL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.109 176.094 0.025 0.000 1.182 5 V CA 0.000 62.311 62.300 0.018 0.000 1.235 5 V CB 0.000 31.832 31.823 0.016 0.000 1.184 6 R N 2.356 122.871 120.500 0.024 0.000 2.545 6 R HA 0.603 4.934 4.340 -0.014 0.000 0.289 6 R C 0.054 176.366 176.300 0.020 0.000 1.327 6 R CA 0.184 56.301 56.100 0.029 0.000 1.040 6 R CB 1.551 31.870 30.300 0.032 0.000 1.176 6 R HN 1.019 nan 8.270 nan 0.000 0.518 7 S N 1.572 117.282 115.700 0.017 0.000 2.589 7 S HA -0.013 4.449 4.470 -0.014 0.000 0.265 7 S C 1.067 175.668 174.600 0.002 0.000 1.342 7 S CA -0.470 57.736 58.200 0.009 0.000 1.005 7 S CB 1.450 64.655 63.200 0.008 0.000 0.909 7 S HN 0.673 nan 8.310 nan 0.000 0.555 8 Q N 1.532 121.332 119.800 0.000 0.000 2.135 8 Q HA -0.049 4.283 4.340 -0.014 0.000 0.204 8 Q C 2.189 178.180 176.000 -0.016 0.000 0.981 8 Q CA 2.148 57.949 55.803 -0.004 0.000 0.856 8 Q CB -1.114 27.623 28.738 -0.001 0.000 0.902 8 Q HN 0.934 nan 8.270 nan 0.000 0.425 9 A N -0.793 122.017 122.820 -0.017 0.000 1.883 9 A HA -0.231 4.080 4.320 -0.014 0.000 0.217 9 A C 2.300 179.845 177.584 -0.066 0.000 1.186 9 A CA 2.148 54.167 52.037 -0.030 0.000 0.624 9 A CB -1.140 17.850 19.000 -0.017 0.000 0.822 9 A HN 0.499 nan 8.150 nan 0.000 0.444 10 T N -0.015 114.504 114.554 -0.058 0.000 2.777 10 T HA -0.166 4.176 4.350 -0.014 0.000 0.266 10 T C 2.050 176.666 174.700 -0.140 0.000 1.040 10 T CA 1.679 63.714 62.100 -0.108 0.000 1.141 10 T CB -0.287 68.579 68.868 -0.003 0.000 0.868 10 T HN 0.636 nan 8.240 nan 0.000 0.444 11 Q N 0.662 120.428 119.800 -0.057 0.000 2.135 11 Q HA -0.146 4.185 4.340 -0.014 0.000 0.204 11 Q C 2.019 177.993 176.000 -0.043 0.000 0.981 11 Q CA 1.337 57.121 55.803 -0.032 0.000 0.856 11 Q CB -0.170 28.565 28.738 -0.005 0.000 0.902 11 Q HN 0.452 nan 8.270 nan 0.000 0.425 12 D N 0.485 120.855 120.400 -0.049 0.000 2.178 12 D HA -0.095 4.536 4.640 -0.014 0.000 0.202 12 D C 1.869 178.148 176.300 -0.035 0.000 0.974 12 D CA 0.800 54.785 54.000 -0.026 0.000 0.841 12 D CB -0.052 40.734 40.800 -0.023 0.000 0.953 12 D HN 0.210 nan 8.370 nan 0.000 0.478 13 L N 0.411 121.543 121.223 -0.151 0.000 2.056 13 L HA -0.134 4.197 4.340 -0.014 0.000 0.207 13 L C 2.493 179.291 176.870 -0.120 0.000 1.078 13 L CA 0.822 55.530 54.840 -0.220 0.000 0.749 13 L CB -0.340 41.275 42.059 -0.740 0.000 0.901 13 L HN -0.078 nan 8.230 nan 0.000 0.433 14 S N -0.636 114.948 115.700 -0.194 0.000 2.370 14 S HA -0.229 4.232 4.470 -0.014 0.000 0.226 14 S C 1.943 176.603 174.600 0.100 0.000 1.033 14 S CA 1.386 59.619 58.200 0.055 0.000 1.011 14 S CB -0.250 62.990 63.200 0.067 0.000 0.852 14 S HN 0.397 nan 8.310 nan 0.000 0.457 15 E N 0.428 120.665 120.200 0.061 0.000 2.031 15 E HA -0.176 4.166 4.350 -0.014 0.000 0.193 15 E C 1.869 178.511 176.600 0.070 0.000 0.994 15 E CA 1.272 57.711 56.400 0.065 0.000 0.800 15 E CB -0.410 29.321 29.700 0.051 0.000 0.752 15 E HN 0.637 nan 8.360 nan 0.000 0.447 16 Y N 0.056 120.333 120.300 -0.039 0.000 2.128 16 Y HA -0.259 4.282 4.550 -0.016 0.000 0.284 16 Y C 1.940 177.760 175.900 -0.133 0.000 1.154 16 Y CA 2.068 60.089 58.100 -0.131 0.000 1.149 16 Y CB -0.577 37.711 38.460 -0.286 0.000 0.976 16 Y HN 0.090 nan 8.280 nan 0.000 0.505 17 Y N -0.873 119.483 120.300 0.093 0.000 2.546 17 Y HA -0.033 4.510 4.550 -0.011 0.000 0.287 17 Y C 1.728 177.560 175.900 -0.114 0.000 1.158 17 Y CA 0.783 58.789 58.100 -0.156 0.000 1.307 17 Y CB -0.258 38.126 38.460 -0.126 0.000 1.036 17 Y HN 0.160 nan 8.280 nan 0.000 0.532 18 N N 0.413 119.187 118.700 0.123 0.000 2.322 18 N HA 0.036 4.767 4.740 -0.014 0.000 0.194 18 N C -0.061 175.546 175.510 0.163 0.000 1.126 18 N CA -0.020 53.121 53.050 0.152 0.000 0.845 18 N CB 0.150 38.705 38.487 0.115 0.000 0.976 18 N HN 0.047 nan 8.380 nan 0.000 0.475 19 R N 1.164 121.740 120.500 0.127 0.000 2.679 19 R HA 0.116 4.447 4.340 -0.014 0.000 0.268 19 R C -2.111 174.271 176.300 0.137 0.000 1.044 19 R CA -1.075 55.048 56.100 0.038 0.000 1.105 19 R CB 0.056 30.234 30.300 -0.203 0.000 0.989 19 R HN 0.212 nan 8.270 nan 0.000 0.447 20 P HA -0.002 nan 4.420 nan 0.000 0.271 20 P C -1.515 175.752 177.300 -0.055 0.000 1.216 20 P CA 0.250 63.363 63.100 0.022 0.000 0.776 20 P CB 0.404 32.102 31.700 -0.004 0.000 0.881 21 Y N 1.743 121.932 120.300 -0.184 0.000 2.581 21 Y HA 0.820 5.362 4.550 -0.013 0.000 0.345 21 Y C -0.940 174.824 175.900 -0.228 0.000 1.036 21 Y CA -1.536 56.281 58.100 -0.471 0.000 1.042 21 Y CB 1.503 39.511 38.460 -0.754 0.000 1.289 21 Y HN 0.445 nan 8.280 nan 0.000 0.471 22 F N -0.701 119.016 119.950 -0.389 0.000 2.779 22 F HA 0.708 5.227 4.527 -0.014 0.000 0.316 22 F C -1.929 173.720 175.800 -0.252 0.000 1.164 22 F CA -1.147 56.670 58.000 -0.305 0.000 0.924 22 F CB 1.531 40.379 39.000 -0.253 0.000 1.348 22 F HN 0.682 nan 8.300 nan 0.000 0.467 23 D N 0.787 121.290 120.400 0.172 0.000 2.547 23 D HA 0.596 5.227 4.640 -0.014 0.000 0.231 23 D C -1.649 174.742 176.300 0.152 0.000 1.099 23 D CA -0.415 53.635 54.000 0.083 0.000 0.901 23 D CB 2.613 43.515 40.800 0.169 0.000 1.478 23 D HN 0.741 nan 8.370 nan 0.000 0.471 24 L N 0.243 121.489 121.223 0.039 0.000 2.362 24 L HA 0.581 4.913 4.340 -0.014 0.000 0.271 24 L C 0.053 176.915 176.870 -0.013 0.000 1.002 24 L CA -0.905 53.943 54.840 0.013 0.000 0.818 24 L CB 2.176 44.196 42.059 -0.066 0.000 1.298 24 L HN 0.187 nan 8.230 nan 0.000 0.420 25 R N 2.091 122.600 120.500 0.014 0.000 2.561 25 R HA 0.272 4.604 4.340 -0.014 0.000 0.297 25 R C -0.597 175.719 176.300 0.027 0.000 0.969 25 R CA -1.059 55.055 56.100 0.023 0.000 0.879 25 R CB 1.613 31.933 30.300 0.033 0.000 1.178 25 R HN 0.697 nan 8.270 nan 0.000 0.445 26 N N 1.667 120.388 118.700 0.035 0.000 2.671 26 N HA -0.186 4.545 4.740 -0.014 0.000 0.261 26 N C -1.212 174.326 175.510 0.046 0.000 1.053 26 N CA 0.855 53.929 53.050 0.039 0.000 0.732 26 N CB -0.788 37.715 38.487 0.026 0.000 0.887 26 N HN 0.622 nan 8.380 nan 0.000 0.546 27 L N -2.779 118.495 121.223 0.085 0.000 2.403 27 L HA 0.807 5.138 4.340 -0.014 0.000 0.253 27 L C -0.297 176.679 176.870 0.177 0.000 1.045 27 L CA -1.028 53.878 54.840 0.109 0.000 0.845 27 L CB 1.627 43.754 42.059 0.113 0.000 1.447 27 L HN -0.041 nan 8.230 nan 0.000 0.411 28 S N -0.248 115.530 115.700 0.129 0.000 2.584 28 S HA 0.722 5.183 4.470 -0.014 0.000 0.273 28 S C 0.057 174.656 174.600 -0.002 0.000 1.311 28 S CA -0.033 58.214 58.200 0.079 0.000 1.034 28 S CB 1.297 64.516 63.200 0.032 0.000 0.939 28 S HN 0.944 nan 8.310 nan 0.000 0.513 29 G N 0.970 109.647 108.800 -0.205 0.000 2.530 29 G HA2 0.537 4.489 3.960 -0.014 0.000 0.316 29 G HA3 0.537 4.489 3.960 -0.014 0.000 0.316 29 G C -1.833 172.858 174.900 -0.347 0.000 1.298 29 G CA -0.493 44.146 45.100 -0.769 0.000 0.948 29 G HN 0.627 nan 8.290 nan 0.000 0.486 30 Y N 2.594 122.657 120.300 -0.395 0.000 2.342 30 Y HA 0.536 5.077 4.550 -0.014 0.000 0.338 30 Y C 0.613 176.403 175.900 -0.183 0.000 0.965 30 Y CA -1.010 56.962 58.100 -0.213 0.000 1.159 30 Y CB 1.089 39.459 38.460 -0.150 0.000 1.157 30 Y HN 0.518 nan 8.280 nan 0.000 0.486 31 R N 5.630 125.851 120.500 -0.464 0.000 2.221 31 R HA 0.306 4.638 4.340 -0.014 0.000 0.327 31 R C -1.204 174.958 176.300 -0.231 0.000 1.033 31 R CA -0.244 55.699 56.100 -0.262 0.000 0.887 31 R CB 0.583 30.754 30.300 -0.216 0.000 1.057 31 R HN 0.761 nan 8.270 nan 0.000 0.455 32 E N 3.382 123.568 120.200 -0.025 0.000 2.218 32 E HA 0.293 4.634 4.350 -0.014 0.000 0.263 32 E C 0.242 176.849 176.600 0.013 0.000 0.879 32 E CA -0.327 56.094 56.400 0.035 0.000 0.762 32 E CB 1.941 31.718 29.700 0.130 0.000 1.166 32 E HN 0.951 nan 8.360 nan 0.000 0.415 33 G N 4.398 113.198 108.800 0.000 0.000 2.596 33 G HA2 -0.356 3.595 3.960 -0.014 0.000 0.304 33 G HA3 -0.356 3.595 3.960 -0.014 0.000 0.304 33 G C 0.354 175.251 174.900 -0.006 0.000 1.189 33 G CA 0.268 45.369 45.100 0.001 0.000 0.986 33 G HN 0.581 nan 8.290 nan 0.000 0.548 34 N N 1.548 120.251 118.700 0.005 0.000 2.328 34 N HA 0.319 5.051 4.740 -0.014 0.000 0.247 34 N C -0.360 175.160 175.510 0.017 0.000 1.165 34 N CA 0.623 53.678 53.050 0.008 0.000 0.873 34 N CB 0.935 39.431 38.487 0.015 0.000 1.125 34 N HN 0.492 nan 8.380 nan 0.000 0.513 35 T N 0.316 114.878 114.554 0.014 0.000 2.824 35 T HA 0.434 4.776 4.350 -0.014 0.000 0.282 35 T C -0.083 174.621 174.700 0.007 0.000 0.993 35 T CA -0.426 61.690 62.100 0.026 0.000 0.967 35 T CB 2.434 71.323 68.868 0.035 0.000 0.960 35 T HN -0.283 nan 8.240 nan 0.000 0.441 36 V N 3.627 123.547 119.914 0.009 0.000 2.398 36 V HA 0.452 4.563 4.120 -0.014 0.000 0.286 36 V C 0.352 176.371 176.094 -0.125 0.000 1.026 36 V CA -0.682 61.561 62.300 -0.095 0.000 0.868 36 V CB 1.613 33.375 31.823 -0.101 0.000 0.982 36 V HN 0.939 nan 8.190 nan 0.000 0.443 37 T N 5.965 120.400 114.554 -0.197 0.000 2.767 37 T HA 0.650 4.991 4.350 -0.014 0.000 0.284 37 T C -0.676 173.834 174.700 -0.317 0.000 0.973 37 T CA 0.040 62.072 62.100 -0.114 0.000 0.996 37 T CB 0.338 69.200 68.868 -0.010 0.000 0.927 37 T HN 0.322 nan 8.240 nan 0.000 0.456 38 F N 2.656 122.639 119.950 0.054 0.000 2.495 38 F HA 0.621 5.140 4.527 -0.014 0.000 0.327 38 F C 0.167 175.984 175.800 0.028 0.000 1.103 38 F CA -1.104 56.921 58.000 0.041 0.000 0.949 38 F CB 1.273 40.300 39.000 0.045 0.000 1.142 38 F HN 0.322 nan 8.300 nan 0.000 0.457 39 I N 3.334 123.998 120.570 0.157 0.000 2.418 39 I HA 0.293 4.454 4.170 -0.014 0.000 0.287 39 I C -0.815 175.301 176.117 -0.001 0.000 1.008 39 I CA -0.435 60.905 61.300 0.067 0.000 1.104 39 I CB 1.620 39.627 38.000 0.012 0.000 1.264 39 I HN 0.599 nan 8.210 nan 0.000 0.438 40 N N 6.130 124.815 118.700 -0.025 0.000 2.480 40 N HA 0.215 4.946 4.740 -0.014 0.000 0.289 40 N C -0.550 174.881 175.510 -0.132 0.000 1.073 40 N CA -0.424 52.539 53.050 -0.145 0.000 0.885 40 N CB 0.805 39.266 38.487 -0.043 0.000 1.421 40 N HN 0.694 nan 8.380 nan 0.000 0.503 41 H N 3.833 122.792 119.070 -0.185 0.000 2.692 41 H HA -0.202 4.345 4.556 -0.015 0.000 0.316 41 H C -0.374 174.908 175.328 -0.077 0.000 1.176 41 H CA 1.370 57.291 56.048 -0.211 0.000 1.142 41 H CB -1.632 28.086 29.762 -0.073 0.000 1.475 41 H HN 0.830 nan 8.280 nan 0.000 0.423 42 Y N -3.217 117.111 120.300 0.046 0.000 4.668 42 Y HA -0.313 4.228 4.550 -0.014 0.000 0.234 42 Y C 0.790 176.706 175.900 0.028 0.000 1.056 42 Y CA 1.304 59.421 58.100 0.029 0.000 2.025 42 Y CB -1.537 36.939 38.460 0.027 0.000 1.613 42 Y HN 0.492 nan 8.280 nan 0.000 0.653 43 Q N 0.734 120.608 119.800 0.123 0.000 2.333 43 Q HA 0.412 4.743 4.340 -0.014 0.000 0.267 43 Q C -0.384 175.669 176.000 0.087 0.000 1.012 43 Q CA -0.764 55.092 55.803 0.089 0.000 0.824 43 Q CB 2.411 31.178 28.738 0.048 0.000 1.290 43 Q HN 0.328 nan 8.270 nan 0.000 0.449 44 Q N 1.352 121.207 119.800 0.092 0.000 2.257 44 Q HA 0.357 4.688 4.340 -0.014 0.000 0.255 44 Q C -1.194 174.889 176.000 0.140 0.000 0.920 44 Q CA -0.103 55.765 55.803 0.109 0.000 0.927 44 Q CB 1.246 30.033 28.738 0.082 0.000 1.229 44 Q HN 0.478 nan 8.270 nan 0.000 0.433 45 T N 3.944 118.615 114.554 0.195 0.000 2.847 45 T HA 0.282 4.623 4.350 -0.014 0.000 0.291 45 T C -1.430 173.417 174.700 0.245 0.000 0.998 45 T CA -0.767 61.461 62.100 0.214 0.000 0.967 45 T CB 0.887 69.898 68.868 0.239 0.000 0.954 45 T HN 0.477 nan 8.240 nan 0.000 0.441 46 D N 2.397 122.894 120.400 0.161 0.000 2.233 46 D HA 0.500 5.131 4.640 -0.014 0.000 0.240 46 D C -0.453 175.927 176.300 0.133 0.000 1.074 46 D CA -0.241 53.845 54.000 0.143 0.000 0.838 46 D CB 1.817 42.669 40.800 0.086 0.000 1.124 46 D HN 0.186 nan 8.370 nan 0.000 0.475 47 V N 2.974 122.991 119.914 0.171 0.000 2.495 47 V HA 0.287 4.399 4.120 -0.014 0.000 0.298 47 V C 0.234 176.387 176.094 0.099 0.000 1.031 47 V CA -0.913 61.471 62.300 0.141 0.000 0.871 47 V CB 1.893 33.856 31.823 0.235 0.000 0.988 47 V HN 0.273 nan 8.190 nan 0.000 0.432 48 K N 4.866 125.305 120.400 0.066 0.000 2.234 48 K HA 0.596 4.907 4.320 -0.014 0.000 0.282 48 K C -1.010 175.623 176.600 0.054 0.000 1.039 48 K CA -0.331 55.987 56.287 0.053 0.000 0.928 48 K CB 1.142 33.667 32.500 0.042 0.000 1.039 48 K HN 0.500 nan 8.250 nan 0.000 0.470 49 L N 3.401 124.653 121.223 0.048 0.000 2.272 49 L HA 0.245 4.576 4.340 -0.014 0.000 0.289 49 L C 0.739 177.635 176.870 0.044 0.000 1.032 49 L CA -0.032 54.835 54.840 0.046 0.000 0.810 49 L CB 0.841 42.922 42.059 0.036 0.000 1.205 49 L HN 0.824 nan 8.230 nan 0.000 0.422 50 E N 1.058 121.290 120.200 0.053 0.000 2.801 50 E HA 0.306 4.647 4.350 -0.014 0.000 0.212 50 E C 0.308 176.957 176.600 0.081 0.000 0.963 50 E CA -0.289 56.147 56.400 0.060 0.000 1.247 50 E CB 0.905 30.643 29.700 0.062 0.000 1.076 50 E HN 0.631 nan 8.360 nan 0.000 0.504 51 G N 0.493 109.341 108.800 0.080 0.000 3.259 51 G HA2 0.108 4.059 3.960 -0.014 0.000 0.178 51 G HA3 0.108 4.059 3.960 -0.014 0.000 0.178 51 G C 0.423 175.364 174.900 0.068 0.000 1.129 51 G CA -0.396 44.763 45.100 0.098 0.000 0.816 51 G HN -0.099 nan 8.290 nan 0.000 0.634 52 K N 0.882 121.325 120.400 0.072 0.000 2.281 52 K HA -0.074 4.237 4.320 -0.014 0.000 0.203 52 K C 2.126 178.751 176.600 0.042 0.000 1.046 52 K CA 1.849 58.167 56.287 0.053 0.000 0.938 52 K CB -0.587 31.948 32.500 0.058 0.000 0.737 52 K HN 0.713 nan 8.250 nan 0.000 0.458 53 D N 0.746 121.173 120.400 0.045 0.000 2.263 53 D HA -0.168 4.463 4.640 -0.014 0.000 0.208 53 D C 1.342 177.660 176.300 0.030 0.000 0.971 53 D CA 1.073 55.096 54.000 0.039 0.000 0.867 53 D CB -0.281 40.547 40.800 0.047 0.000 0.929 53 D HN 0.306 nan 8.370 nan 0.000 0.492 54 K N 0.001 120.418 120.400 0.029 0.000 2.209 54 K HA -0.096 4.215 4.320 -0.014 0.000 0.204 54 K C 1.081 177.686 176.600 0.008 0.000 1.048 54 K CA 1.270 57.567 56.287 0.016 0.000 0.940 54 K CB 0.074 32.584 32.500 0.018 0.000 0.729 54 K HN 0.202 nan 8.250 nan 0.000 0.451 55 D N 0.335 120.743 120.400 0.013 0.000 2.305 55 D HA -0.081 4.550 4.640 -0.014 0.000 0.206 55 D C 1.680 177.984 176.300 0.006 0.000 0.974 55 D CA 0.767 54.772 54.000 0.008 0.000 0.871 55 D CB 0.241 41.049 40.800 0.012 0.000 0.947 55 D HN 0.186 nan 8.370 nan 0.000 0.516 56 K N 0.292 120.699 120.400 0.011 0.000 2.098 56 K HA -0.020 4.291 4.320 -0.014 0.000 0.203 56 K C 0.566 177.168 176.600 0.005 0.000 1.051 56 K CA 0.399 56.693 56.287 0.012 0.000 0.957 56 K CB 0.446 32.959 32.500 0.022 0.000 0.738 56 K HN -0.097 nan 8.250 nan 0.000 0.447 57 I N 3.661 124.232 120.570 0.002 0.000 2.395 57 I HA 0.106 4.267 4.170 -0.014 0.000 0.289 57 I C -0.142 175.951 176.117 -0.040 0.000 1.023 57 I CA -0.166 61.126 61.300 -0.013 0.000 1.350 57 I CB 1.236 39.232 38.000 -0.006 0.000 1.409 57 I HN 0.115 nan 8.210 nan 0.000 0.507 58 K N 4.011 124.375 120.400 -0.060 0.000 2.185 58 K HA 0.186 4.497 4.320 -0.014 0.000 0.271 58 K C -0.466 176.054 176.600 -0.134 0.000 1.013 58 K CA -0.771 55.468 56.287 -0.080 0.000 0.943 58 K CB 0.670 33.124 32.500 -0.076 0.000 0.998 58 K HN 0.368 nan 8.250 nan 0.000 0.468 59 D N 1.341 121.664 120.400 -0.129 0.000 2.525 59 D HA 0.147 4.778 4.640 -0.014 0.000 0.235 59 D C 0.972 177.098 176.300 -0.289 0.000 1.137 59 D CA 1.720 55.609 54.000 -0.185 0.000 0.868 59 D CB 0.550 41.278 40.800 -0.120 0.000 1.180 59 D HN 0.691 nan 8.370 nan 0.000 0.465 60 G N 2.503 110.968 108.800 -0.558 0.000 2.527 60 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.227 60 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.227 60 G C 0.025 174.427 174.900 -0.830 0.000 1.291 60 G CA -0.391 44.159 45.100 -0.916 0.000 0.904 60 G HN 0.668 nan 8.290 nan 0.000 0.577 61 N N 1.629 120.095 118.700 -0.389 0.000 2.520 61 N HA 0.397 5.128 4.740 -0.014 0.000 0.273 61 N C -0.441 175.005 175.510 -0.105 0.000 1.155 61 N CA 0.068 53.052 53.050 -0.110 0.000 0.967 61 N CB 0.134 38.674 38.487 0.089 0.000 1.092 61 N HN 0.560 nan 8.380 nan 0.000 0.457 62 N N 2.238 120.889 118.700 -0.081 0.000 2.461 62 N HA 0.166 4.897 4.740 -0.014 0.000 0.284 62 N C -1.150 174.360 175.510 -0.001 0.000 1.049 62 N CA -0.430 52.593 53.050 -0.044 0.000 0.889 62 N CB 1.617 40.074 38.487 -0.050 0.000 1.365 62 N HN 0.576 nan 8.380 nan 0.000 0.499 63 E N 0.610 120.818 120.200 0.014 0.000 2.318 63 E HA 0.212 4.553 4.350 -0.014 0.000 0.265 63 E C -0.318 176.310 176.600 0.047 0.000 1.069 63 E CA -0.530 55.888 56.400 0.030 0.000 0.893 63 E CB 0.833 30.546 29.700 0.020 0.000 1.076 63 E HN 0.461 nan 8.360 nan 0.000 0.414 64 N N 0.462 119.195 118.700 0.056 0.000 2.738 64 N HA -0.201 4.530 4.740 -0.014 0.000 0.249 64 N C -1.185 174.368 175.510 0.071 0.000 1.047 64 N CA -0.027 53.055 53.050 0.054 0.000 0.707 64 N CB -1.231 37.276 38.487 0.032 0.000 0.937 64 N HN 0.294 nan 8.380 nan 0.000 0.545 65 L N -0.431 120.862 121.223 0.116 0.000 2.352 65 L HA 0.569 4.900 4.340 -0.014 0.000 0.269 65 L C 0.339 177.265 176.870 0.093 0.000 1.034 65 L CA -0.816 54.106 54.840 0.137 0.000 0.806 65 L CB 0.923 43.142 42.059 0.267 0.000 1.244 65 L HN 0.038 nan 8.230 nan 0.000 0.447 66 D N 0.404 120.834 120.400 0.051 0.000 2.269 66 D HA 0.606 5.238 4.640 -0.014 0.000 0.244 66 D C -1.100 175.153 176.300 -0.078 0.000 0.992 66 D CA -0.211 53.786 54.000 -0.005 0.000 0.894 66 D CB 2.900 43.715 40.800 0.025 0.000 1.248 66 D HN 0.116 nan 8.370 nan 0.000 0.468 67 V N 1.949 121.761 119.914 -0.170 0.000 2.733 67 V HA 0.475 4.586 4.120 -0.014 0.000 0.306 67 V C -1.774 174.245 176.094 -0.124 0.000 1.084 67 V CA -0.833 61.324 62.300 -0.238 0.000 0.905 67 V CB 1.704 33.125 31.823 -0.669 0.000 1.010 67 V HN 0.434 nan 8.190 nan 0.000 0.424 68 F N 7.022 126.855 119.950 -0.195 0.000 2.385 68 F HA 0.715 5.235 4.527 -0.013 0.000 0.360 68 F C -0.394 175.233 175.800 -0.287 0.000 1.122 68 F CA -0.355 57.531 58.000 -0.190 0.000 1.090 68 F CB 1.446 40.370 39.000 -0.126 0.000 1.150 68 F HN 0.334 nan 8.300 nan 0.000 0.472 69 V N 7.195 126.530 119.914 -0.966 0.000 2.370 69 V HA 0.446 4.557 4.120 -0.014 0.000 0.283 69 V C -0.676 174.810 176.094 -1.012 0.000 1.023 69 V CA -0.768 60.972 62.300 -0.933 0.000 0.857 69 V CB 1.383 32.432 31.823 -1.290 0.000 0.985 69 V HN 0.529 nan 8.190 nan 0.000 0.443 70 V N 5.969 125.473 119.914 -0.685 0.000 2.409 70 V HA 0.433 4.544 4.120 -0.014 0.000 0.290 70 V C 0.305 176.183 176.094 -0.359 0.000 1.017 70 V CA -0.828 61.113 62.300 -0.598 0.000 0.841 70 V CB 1.518 32.951 31.823 -0.650 0.000 1.003 70 V HN 0.806 nan 8.190 nan 0.000 0.426 71 R N 2.971 123.297 120.500 -0.290 0.000 2.537 71 R HA 0.212 4.543 4.340 -0.014 0.000 0.280 71 R C 0.580 176.817 176.300 -0.105 0.000 1.058 71 R CA -0.284 55.724 56.100 -0.152 0.000 1.057 71 R CB 1.097 31.347 30.300 -0.083 0.000 0.973 71 R HN 0.613 nan 8.270 nan 0.000 0.438 72 E N 0.865 121.043 120.200 -0.038 0.000 2.474 72 E HA 0.104 4.445 4.350 -0.014 0.000 0.194 72 E C 0.694 177.313 176.600 0.031 0.000 1.041 72 E CA 0.211 56.626 56.400 0.025 0.000 0.874 72 E CB 0.971 30.701 29.700 0.051 0.000 0.914 72 E HN 0.811 nan 8.360 nan 0.000 0.498 73 G N 0.177 108.982 108.800 0.008 0.000 2.550 73 G HA2 0.362 4.314 3.960 -0.014 0.000 0.293 73 G HA3 0.362 4.314 3.960 -0.014 0.000 0.293 73 G C -1.347 173.556 174.900 0.005 0.000 1.402 73 G CA -0.418 44.690 45.100 0.013 0.000 0.784 73 G HN 0.028 nan 8.290 nan 0.000 0.482 74 S N -0.882 114.823 115.700 0.009 0.000 2.594 74 S HA 0.804 5.265 4.470 -0.014 0.000 0.296 74 S C 0.384 174.991 174.600 0.011 0.000 1.124 74 S CA 0.236 58.442 58.200 0.009 0.000 1.011 74 S CB 1.776 64.981 63.200 0.007 0.000 1.016 74 S HN 1.684 nan 8.310 nan 0.000 0.485 75 G N 1.660 110.467 108.800 0.012 0.000 2.443 75 G HA2 0.103 4.054 3.960 -0.014 0.000 0.188 75 G HA3 0.103 4.054 3.960 -0.014 0.000 0.188 75 G C 0.903 175.813 174.900 0.017 0.000 1.654 75 G CA -0.512 44.596 45.100 0.014 0.000 0.685 75 G HN 0.541 nan 8.290 nan 0.000 0.694 76 R N 0.809 121.319 120.500 0.017 0.000 2.280 76 R HA 0.369 4.700 4.340 -0.014 0.000 0.207 76 R C 1.707 178.019 176.300 0.020 0.000 1.043 76 R CA 1.009 57.121 56.100 0.020 0.000 1.006 76 R CB -1.304 29.006 30.300 0.018 0.000 0.885 76 R HN 0.847 nan 8.270 nan 0.000 0.467 77 Q N -0.132 119.679 119.800 0.018 0.000 2.432 77 Q HA 0.549 4.881 4.340 -0.014 0.000 0.264 77 Q C 1.625 177.638 176.000 0.021 0.000 1.035 77 Q CA 0.452 56.266 55.803 0.018 0.000 0.908 77 Q CB 0.195 28.942 28.738 0.016 0.000 1.280 77 Q HN 0.475 nan 8.270 nan 0.000 0.455 78 A N 0.733 123.565 122.820 0.021 0.000 2.014 78 A HA -0.052 4.259 4.320 -0.014 0.000 0.218 78 A C 1.293 178.891 177.584 0.024 0.000 1.163 78 A CA 1.516 53.568 52.037 0.024 0.000 0.652 78 A CB 0.055 19.069 19.000 0.024 0.000 0.808 78 A HN 0.859 nan 8.150 nan 0.000 0.449 79 D N 0.024 120.437 120.400 0.021 0.000 2.371 79 D HA -0.059 4.572 4.640 -0.014 0.000 0.221 79 D C 0.918 177.232 176.300 0.023 0.000 0.986 79 D CA 0.836 54.849 54.000 0.022 0.000 0.899 79 D CB -0.431 40.381 40.800 0.020 0.000 0.902 79 D HN 0.679 nan 8.370 nan 0.000 0.530 80 N N 0.080 118.792 118.700 0.021 0.000 2.280 80 N HA 0.007 4.738 4.740 -0.014 0.000 0.192 80 N C -0.017 175.499 175.510 0.010 0.000 1.109 80 N CA -0.332 52.729 53.050 0.017 0.000 0.855 80 N CB 0.294 38.790 38.487 0.015 0.000 0.974 80 N HN -0.035 nan 8.380 nan 0.000 0.482 81 N N 1.039 119.749 118.700 0.016 0.000 2.395 81 N HA -0.045 4.686 4.740 -0.014 0.000 0.246 81 N C 0.093 175.600 175.510 -0.004 0.000 1.246 81 N CA 0.349 53.407 53.050 0.013 0.000 0.879 81 N CB 0.699 39.204 38.487 0.030 0.000 1.098 81 N HN 0.012 nan 8.380 nan 0.000 0.444 82 S N 0.767 116.445 115.700 -0.036 0.000 2.573 82 S HA 0.302 4.763 4.470 -0.014 0.000 0.277 82 S C 0.072 174.662 174.600 -0.017 0.000 1.346 82 S CA -0.358 57.800 58.200 -0.070 0.000 1.034 82 S CB 0.108 63.204 63.200 -0.172 0.000 0.879 82 S HN 0.328 nan 8.310 nan 0.000 0.528 83 I N 3.410 123.976 120.570 -0.007 0.000 2.436 83 I HA 0.529 4.691 4.170 -0.014 0.000 0.289 83 I C 0.936 177.070 176.117 0.028 0.000 1.010 83 I CA -0.248 61.066 61.300 0.024 0.000 1.098 83 I CB 1.146 39.167 38.000 0.034 0.000 1.266 83 I HN 0.986 nan 8.210 nan 0.000 0.434 84 G N 4.191 113.017 108.800 0.042 0.000 2.552 84 G HA2 -0.022 3.929 3.960 -0.014 0.000 0.265 84 G HA3 -0.022 3.929 3.960 -0.014 0.000 0.265 84 G C 0.774 175.700 174.900 0.044 0.000 1.234 84 G CA 0.195 45.323 45.100 0.048 0.000 0.944 84 G HN 1.737 nan 8.290 nan 0.000 0.568 85 G N -1.566 107.265 108.800 0.050 0.000 2.155 85 G HA2 -0.144 3.807 3.960 -0.014 0.000 0.257 85 G HA3 -0.144 3.807 3.960 -0.014 0.000 0.257 85 G C 0.399 175.327 174.900 0.047 0.000 0.983 85 G CA 0.980 46.120 45.100 0.067 0.000 0.676 85 G HN 1.498 nan 8.290 nan 0.000 0.528 86 I N 1.690 122.292 120.570 0.053 0.000 2.396 86 I HA 0.574 4.735 4.170 -0.014 0.000 0.292 86 I C 0.848 177.001 176.117 0.061 0.000 0.999 86 I CA 0.189 61.531 61.300 0.069 0.000 1.310 86 I CB 1.596 39.688 38.000 0.153 0.000 1.404 86 I HN 0.297 nan 8.210 nan 0.000 0.496 87 T N 1.872 116.459 114.554 0.056 0.000 2.864 87 T HA 0.431 4.772 4.350 -0.014 0.000 0.299 87 T C -0.680 174.053 174.700 0.055 0.000 1.166 87 T CA -1.276 60.852 62.100 0.046 0.000 1.007 87 T CB 1.681 70.569 68.868 0.033 0.000 1.219 87 T HN 0.613 nan 8.240 nan 0.000 0.506 88 K N 0.679 121.106 120.400 0.045 0.000 2.326 88 K HA 0.383 4.694 4.320 -0.014 0.000 0.275 88 K C 0.287 176.911 176.600 0.040 0.000 1.018 88 K CA -0.496 55.817 56.287 0.043 0.000 0.962 88 K CB 0.600 33.119 32.500 0.032 0.000 0.953 88 K HN 0.574 nan 8.250 nan 0.000 0.475 89 T N 2.137 116.715 114.554 0.041 0.000 2.802 89 T HA 0.036 4.377 4.350 -0.014 0.000 0.305 89 T C 0.113 174.829 174.700 0.027 0.000 1.053 89 T CA -0.527 61.594 62.100 0.036 0.000 1.058 89 T CB 0.217 69.106 68.868 0.035 0.000 0.988 89 T HN 0.672 nan 8.240 nan 0.000 0.539 90 N N 1.490 120.206 118.700 0.028 0.000 2.381 90 N HA 0.077 4.808 4.740 -0.014 0.000 0.241 90 N C 1.227 176.735 175.510 -0.003 0.000 1.279 90 N CA -0.048 53.014 53.050 0.019 0.000 0.896 90 N CB 0.241 38.745 38.487 0.029 0.000 1.118 90 N HN 0.590 nan 8.380 nan 0.000 0.438 91 R N -0.199 120.294 120.500 -0.012 0.000 2.091 91 R HA -0.123 4.208 4.340 -0.014 0.000 0.238 91 R C 0.430 176.690 176.300 -0.067 0.000 1.136 91 R CA 1.434 57.516 56.100 -0.030 0.000 0.959 91 R CB -0.128 30.156 30.300 -0.027 0.000 0.856 91 R HN 0.794 nan 8.270 nan 0.000 0.437 92 T N -2.973 111.516 114.554 -0.109 0.000 2.926 92 T HA 0.243 4.584 4.350 -0.014 0.000 0.289 92 T C 0.136 174.762 174.700 -0.123 0.000 1.054 92 T CA -0.995 60.982 62.100 -0.206 0.000 1.015 92 T CB 1.943 70.484 68.868 -0.545 0.000 1.167 92 T HN -0.016 nan 8.240 nan 0.000 0.526 93 Q N 0.133 119.872 119.800 -0.103 0.000 2.212 93 Q HA 0.168 4.500 4.340 -0.014 0.000 0.213 93 Q C 0.023 176.088 176.000 0.109 0.000 0.874 93 Q CA -0.068 55.742 55.803 0.012 0.000 0.965 93 Q CB -0.520 28.233 28.738 0.025 0.000 1.074 93 Q HN 0.763 nan 8.270 nan 0.000 0.473 94 H N 0.284 119.377 119.070 0.038 0.000 2.836 94 H HA 0.001 4.548 4.556 -0.015 0.000 0.368 94 H C 1.639 177.004 175.328 0.062 0.000 1.164 94 H CA -0.011 56.063 56.048 0.043 0.000 1.425 94 H CB 0.987 30.774 29.762 0.041 0.000 1.414 94 H HN 0.197 nan 8.280 nan 0.000 0.614 95 I N -1.790 118.892 120.570 0.185 0.000 3.728 95 I HA 0.103 4.265 4.170 -0.014 0.000 0.307 95 I C -0.032 176.215 176.117 0.217 0.000 1.276 95 I CA -0.004 61.381 61.300 0.143 0.000 1.285 95 I CB 0.104 38.148 38.000 0.074 0.000 1.038 95 I HN 0.336 nan 8.210 nan 0.000 0.445 96 D N 3.548 124.058 120.400 0.184 0.000 2.362 96 D HA 0.075 4.706 4.640 -0.014 0.000 0.242 96 D C 0.530 176.912 176.300 0.137 0.000 1.132 96 D CA 0.427 54.513 54.000 0.143 0.000 0.907 96 D CB 1.145 41.992 40.800 0.078 0.000 1.195 96 D HN 0.269 nan 8.370 nan 0.000 0.429 97 T N -2.228 112.294 114.554 -0.052 0.000 2.903 97 T HA 0.132 4.474 4.350 -0.014 0.000 0.314 97 T C 1.277 175.902 174.700 -0.125 0.000 1.078 97 T CA -0.712 61.198 62.100 -0.318 0.000 1.114 97 T CB 0.961 69.565 68.868 -0.440 0.000 0.987 97 T HN 0.266 nan 8.240 nan 0.000 0.548 98 V N -1.913 117.927 119.914 -0.123 0.000 3.565 98 V HA 0.401 4.512 4.120 -0.014 0.000 0.260 98 V C 0.272 176.331 176.094 -0.057 0.000 1.231 98 V CA 0.269 62.539 62.300 -0.049 0.000 1.100 98 V CB -0.616 31.203 31.823 -0.007 0.000 0.807 98 V HN 0.919 nan 8.190 nan 0.000 0.454 99 Q N 0.591 120.331 119.800 -0.099 0.000 2.472 99 Q HA 0.484 4.815 4.340 -0.014 0.000 0.281 99 Q C -1.925 174.012 176.000 -0.104 0.000 0.997 99 Q CA -0.389 55.371 55.803 -0.070 0.000 0.828 99 Q CB 2.017 30.736 28.738 -0.031 0.000 1.443 99 Q HN 0.466 nan 8.270 nan 0.000 0.390 100 N N 1.019 119.680 118.700 -0.065 0.000 2.295 100 N HA 0.654 5.385 4.740 -0.014 0.000 0.293 100 N C -1.362 174.143 175.510 -0.009 0.000 1.040 100 N CA -0.251 52.764 53.050 -0.057 0.000 0.840 100 N CB 2.265 40.712 38.487 -0.066 0.000 1.468 100 N HN 0.487 nan 8.380 nan 0.000 0.478 101 V N -0.330 119.602 119.914 0.029 0.000 3.040 101 V HA 0.535 4.646 4.120 -0.014 0.000 0.312 101 V C -0.007 176.114 176.094 0.046 0.000 1.115 101 V CA -1.096 61.226 62.300 0.038 0.000 0.998 101 V CB 2.201 34.051 31.823 0.046 0.000 1.042 101 V HN 0.643 nan 8.190 nan 0.000 0.433 102 N N 1.762 120.473 118.700 0.019 0.000 2.497 102 N HA 0.249 4.980 4.740 -0.014 0.000 0.268 102 N C -1.159 174.346 175.510 -0.009 0.000 1.171 102 N CA -0.339 52.717 53.050 0.010 0.000 0.948 102 N CB 1.247 39.731 38.487 -0.004 0.000 1.069 102 N HN 0.778 nan 8.380 nan 0.000 0.460 103 L N 4.967 126.184 121.223 -0.009 0.000 2.298 103 L HA 0.468 4.799 4.340 -0.014 0.000 0.284 103 L C -1.441 175.401 176.870 -0.047 0.000 1.013 103 L CA -0.623 54.177 54.840 -0.066 0.000 0.824 103 L CB 1.208 43.208 42.059 -0.099 0.000 1.221 103 L HN 0.462 nan 8.230 nan 0.000 0.418 104 L N 6.216 127.395 121.223 -0.074 0.000 2.305 104 L HA 0.669 5.000 4.340 -0.014 0.000 0.284 104 L C -1.119 175.687 176.870 -0.106 0.000 1.013 104 L CA -0.238 54.562 54.840 -0.067 0.000 0.819 104 L CB 1.842 43.863 42.059 -0.064 0.000 1.227 104 L HN 0.419 nan 8.230 nan 0.000 0.417 105 V N 3.960 123.802 119.914 -0.119 0.000 2.378 105 V HA 0.556 4.667 4.120 -0.014 0.000 0.288 105 V C -0.241 175.751 176.094 -0.171 0.000 1.016 105 V CA -0.429 61.738 62.300 -0.221 0.000 0.840 105 V CB 1.482 33.015 31.823 -0.484 0.000 0.994 105 V HN 0.830 nan 8.190 nan 0.000 0.431 106 S N 4.999 120.612 115.700 -0.145 0.000 2.498 106 S HA 0.581 5.043 4.470 -0.014 0.000 0.317 106 S C -0.482 174.060 174.600 -0.095 0.000 1.090 106 S CA -0.724 57.419 58.200 -0.096 0.000 1.089 106 S CB 1.330 64.484 63.200 -0.077 0.000 0.997 106 S HN 0.715 nan 8.310 nan 0.000 0.470 107 K N 1.778 122.138 120.400 -0.066 0.000 2.397 107 K HA 0.380 4.692 4.320 -0.014 0.000 0.253 107 K C -0.567 176.015 176.600 -0.031 0.000 0.932 107 K CA -0.422 55.834 56.287 -0.052 0.000 0.795 107 K CB 1.567 34.047 32.500 -0.033 0.000 1.159 107 K HN 0.550 nan 8.250 nan 0.000 0.424 108 S N 1.894 117.574 115.700 -0.033 0.000 2.488 108 S HA 0.033 4.495 4.470 -0.014 0.000 0.278 108 S C 0.825 175.414 174.600 -0.018 0.000 1.259 108 S CA -0.051 58.133 58.200 -0.027 0.000 1.061 108 S CB 0.236 63.416 63.200 -0.034 0.000 0.910 108 S HN 0.686 nan 8.310 nan 0.000 0.491 109 T N 1.617 116.165 114.554 -0.010 0.000 3.044 109 T HA 0.573 4.914 4.350 -0.014 0.000 0.260 109 T C 0.666 175.364 174.700 -0.003 0.000 1.019 109 T CA 0.120 62.218 62.100 -0.002 0.000 0.921 109 T CB 0.157 69.029 68.868 0.007 0.000 1.053 109 T HN 0.949 nan 8.240 nan 0.000 0.533 110 G N 0.324 109.115 108.800 -0.014 0.000 2.316 110 G HA2 0.276 4.227 3.960 -0.014 0.000 0.296 110 G HA3 0.276 4.227 3.960 -0.014 0.000 0.296 110 G C -0.083 174.779 174.900 -0.063 0.000 1.399 110 G CA -0.069 45.018 45.100 -0.022 0.000 0.833 110 G HN 0.027 nan 8.290 nan 0.000 0.565 111 Q N -1.167 118.563 119.800 -0.118 0.000 2.112 111 Q HA -0.165 4.166 4.340 -0.014 0.000 0.206 111 Q C 1.161 176.915 176.000 -0.411 0.000 0.987 111 Q CA 2.044 57.668 55.803 -0.299 0.000 0.858 111 Q CB -0.092 28.391 28.738 -0.424 0.000 0.905 111 Q HN 0.655 nan 8.270 nan 0.000 0.420 112 H N -1.014 118.053 119.070 -0.006 0.000 2.893 112 H HA 0.197 4.741 4.556 -0.021 0.000 0.270 112 H C -0.081 175.243 175.328 -0.007 0.000 1.095 112 H CA 0.751 56.795 56.048 -0.006 0.000 1.186 112 H CB 0.746 30.505 29.762 -0.005 0.000 1.562 112 H HN 0.234 nan 8.280 nan 0.000 0.536 113 T N -0.424 114.171 114.554 0.068 0.000 2.863 113 T HA 0.583 4.924 4.350 -0.014 0.000 0.285 113 T C 0.012 174.721 174.700 0.016 0.000 1.009 113 T CA -0.746 61.381 62.100 0.045 0.000 0.989 113 T CB 2.898 71.791 68.868 0.041 0.000 1.004 113 T HN -0.085 nan 8.240 nan 0.000 0.455 114 T N 1.960 116.522 114.554 0.012 0.000 2.893 114 T HA 0.692 5.033 4.350 -0.014 0.000 0.293 114 T C -0.354 174.349 174.700 0.004 0.000 1.027 114 T CA -0.882 61.218 62.100 0.000 0.000 0.988 114 T CB 1.649 70.513 68.868 -0.007 0.000 1.043 114 T HN 0.972 nan 8.240 nan 0.000 0.461 115 S N 1.396 117.098 115.700 0.004 0.000 2.472 115 S HA 0.786 5.247 4.470 -0.014 0.000 0.303 115 S C -0.758 173.845 174.600 0.006 0.000 1.099 115 S CA -0.630 57.578 58.200 0.013 0.000 1.077 115 S CB 1.098 64.316 63.200 0.029 0.000 1.031 115 S HN 0.469 nan 8.310 nan 0.000 0.487 116 V N 3.210 123.131 119.914 0.011 0.000 2.483 116 V HA 0.531 4.642 4.120 -0.014 0.000 0.297 116 V C -0.286 175.823 176.094 0.026 0.000 1.027 116 V CA -0.513 61.787 62.300 0.000 0.000 0.855 116 V CB 1.751 33.570 31.823 -0.008 0.000 0.995 116 V HN 1.048 nan 8.190 nan 0.000 0.424 117 T N 3.167 117.741 114.554 0.034 0.000 2.779 117 T HA 0.487 4.828 4.350 -0.014 0.000 0.280 117 T C -0.239 174.494 174.700 0.055 0.000 0.987 117 T CA -0.394 61.756 62.100 0.084 0.000 0.966 117 T CB 1.475 70.475 68.868 0.219 0.000 0.933 117 T HN 0.631 nan 8.240 nan 0.000 0.442 118 S N 2.936 118.668 115.700 0.054 0.000 2.605 118 S HA 0.759 5.220 4.470 -0.014 0.000 0.308 118 S C -0.308 174.322 174.600 0.051 0.000 1.113 118 S CA -0.554 57.667 58.200 0.035 0.000 1.049 118 S CB 0.451 63.661 63.200 0.018 0.000 1.001 118 S HN 0.918 nan 8.310 nan 0.000 0.480 119 T N 1.659 116.246 114.554 0.055 0.000 2.841 119 T HA 0.534 4.876 4.350 -0.014 0.000 0.296 119 T C -0.697 174.036 174.700 0.055 0.000 1.166 119 T CA -1.003 61.136 62.100 0.065 0.000 1.007 119 T CB 1.133 70.063 68.868 0.103 0.000 1.253 119 T HN 0.519 nan 8.240 nan 0.000 0.511 120 N N -0.110 118.621 118.700 0.052 0.000 2.499 120 N HA 0.373 5.104 4.740 -0.014 0.000 0.281 120 N C -1.734 173.824 175.510 0.080 0.000 1.098 120 N CA -0.449 52.629 53.050 0.047 0.000 0.979 120 N CB 0.515 39.011 38.487 0.015 0.000 1.121 120 N HN 0.707 nan 8.380 nan 0.000 0.466 121 Y N 2.340 122.603 120.300 -0.062 0.000 2.328 121 Y HA 0.417 4.959 4.550 -0.013 0.000 0.336 121 Y C -0.604 175.249 175.900 -0.079 0.000 0.960 121 Y CA -0.668 57.385 58.100 -0.077 0.000 1.134 121 Y CB 1.072 39.474 38.460 -0.097 0.000 1.166 121 Y HN 0.483 nan 8.280 nan 0.000 0.464 122 S N 6.494 121.912 115.700 -0.469 0.000 2.545 122 S HA 0.480 4.942 4.470 -0.014 0.000 0.275 122 S C -0.602 173.714 174.600 -0.474 0.000 1.299 122 S CA -0.483 57.453 58.200 -0.440 0.000 1.048 122 S CB 0.303 63.237 63.200 -0.444 0.000 0.938 122 S HN 0.418 nan 8.310 nan 0.000 0.496 123 I N 3.434 123.779 120.570 -0.375 0.000 2.362 123 I HA 0.249 4.411 4.170 -0.014 0.000 0.289 123 I C -0.395 175.522 176.117 -0.334 0.000 0.994 123 I CA -0.350 60.826 61.300 -0.207 0.000 1.158 123 I CB 0.990 38.961 38.000 -0.048 0.000 1.315 123 I HN 0.734 nan 8.210 nan 0.000 0.451 124 Y N 3.866 124.152 120.300 -0.024 0.000 2.462 124 Y HA 0.246 4.788 4.550 -0.014 0.000 0.253 124 Y C 0.784 176.690 175.900 0.010 0.000 1.095 124 Y CA 0.046 58.142 58.100 -0.005 0.000 1.283 124 Y CB 0.582 39.039 38.460 -0.005 0.000 1.138 124 Y HN 0.338 nan 8.280 nan 0.000 0.522 125 K N 0.920 121.403 120.400 0.139 0.000 2.206 125 K HA 0.161 4.473 4.320 -0.014 0.000 0.264 125 K C 0.263 176.894 176.600 0.052 0.000 0.967 125 K CA -0.275 56.067 56.287 0.091 0.000 0.844 125 K CB 1.532 34.079 32.500 0.079 0.000 1.099 125 K HN 0.168 nan 8.250 nan 0.000 0.441 126 E N 1.421 121.647 120.200 0.043 0.000 2.106 126 E HA -0.177 4.165 4.350 -0.014 0.000 0.192 126 E C -0.018 176.596 176.600 0.023 0.000 0.984 126 E CA 1.077 57.494 56.400 0.028 0.000 0.806 126 E CB 0.290 30.005 29.700 0.025 0.000 0.750 126 E HN 0.443 nan 8.360 nan 0.000 0.458 127 E N 0.772 120.986 120.200 0.025 0.000 2.191 127 E HA 0.430 4.771 4.350 -0.014 0.000 0.263 127 E C -1.547 175.062 176.600 0.015 0.000 0.881 127 E CA -0.346 56.064 56.400 0.016 0.000 0.757 127 E CB 1.218 30.929 29.700 0.017 0.000 1.147 127 E HN 0.008 nan 8.360 nan 0.000 0.414 128 I N 3.275 123.845 120.570 -0.000 0.000 2.608 128 I HA 0.358 4.519 4.170 -0.014 0.000 0.295 128 I C -0.498 175.599 176.117 -0.034 0.000 1.049 128 I CA -0.566 60.728 61.300 -0.009 0.000 1.063 128 I CB 1.861 39.862 38.000 0.002 0.000 1.248 128 I HN 0.637 nan 8.210 nan 0.000 0.424 129 S N 6.422 122.098 115.700 -0.041 0.000 2.584 129 S HA 0.347 4.808 4.470 -0.014 0.000 0.273 129 S C 1.058 175.619 174.600 -0.066 0.000 1.311 129 S CA -0.757 57.415 58.200 -0.047 0.000 1.034 129 S CB 1.461 64.649 63.200 -0.021 0.000 0.939 129 S HN 0.709 nan 8.310 nan 0.000 0.513 130 L N 1.321 122.514 121.223 -0.051 0.000 2.131 130 L HA -0.118 4.213 4.340 -0.014 0.000 0.210 130 L C 2.778 179.553 176.870 -0.158 0.000 1.092 130 L CA 1.492 56.322 54.840 -0.016 0.000 0.759 130 L CB -0.640 41.464 42.059 0.074 0.000 0.903 130 L HN 0.873 nan 8.230 nan 0.000 0.435 131 K N 0.749 121.090 120.400 -0.099 0.000 2.020 131 K HA -0.294 4.018 4.320 -0.014 0.000 0.212 131 K C 2.077 178.579 176.600 -0.162 0.000 1.050 131 K CA 2.213 58.464 56.287 -0.059 0.000 0.929 131 K CB -0.060 32.474 32.500 0.057 0.000 0.714 131 K HN 0.313 nan 8.250 nan 0.000 0.443 132 E N 0.382 120.367 120.200 -0.358 0.000 2.047 132 E HA -0.170 4.171 4.350 -0.014 0.000 0.191 132 E C 2.218 178.550 176.600 -0.447 0.000 0.987 132 E CA 0.926 56.803 56.400 -0.873 0.000 0.799 132 E CB -0.046 29.174 29.700 -0.800 0.000 0.752 132 E HN 0.314 nan 8.360 nan 0.000 0.449 133 L N 0.831 121.931 121.223 -0.206 0.000 2.012 133 L HA -0.218 4.114 4.340 -0.014 0.000 0.210 133 L C 2.439 179.257 176.870 -0.087 0.000 1.073 133 L CA 1.781 56.598 54.840 -0.039 0.000 0.748 133 L CB -0.447 41.697 42.059 0.141 0.000 0.891 133 L HN 0.277 nan 8.230 nan 0.000 0.431 134 D N -0.375 119.798 120.400 -0.379 0.000 2.104 134 D HA -0.278 4.354 4.640 -0.014 0.000 0.194 134 D C 2.047 178.258 176.300 -0.149 0.000 0.994 134 D CA 1.412 55.060 54.000 -0.587 0.000 0.830 134 D CB -0.105 40.158 40.800 -0.896 0.000 0.959 134 D HN 0.194 nan 8.370 nan 0.000 0.452 135 F N 0.646 120.528 119.950 -0.114 0.000 2.146 135 F HA -0.050 4.469 4.527 -0.013 0.000 0.298 135 F C 2.103 177.887 175.800 -0.026 0.000 1.096 135 F CA 1.084 59.137 58.000 0.088 0.000 1.275 135 F CB 0.096 39.197 39.000 0.169 0.000 1.008 135 F HN -0.140 nan 8.300 nan 0.000 0.480 136 K N 0.259 120.689 120.400 0.051 0.000 2.155 136 K HA -0.029 4.282 4.320 -0.014 0.000 0.203 136 K C 2.155 178.800 176.600 0.074 0.000 1.052 136 K CA 0.981 57.300 56.287 0.054 0.000 0.948 136 K CB -0.728 31.796 32.500 0.039 0.000 0.728 136 K HN 0.360 nan 8.250 nan 0.000 0.448 137 L N 0.566 121.795 121.223 0.011 0.000 2.056 137 L HA -0.109 4.222 4.340 -0.014 0.000 0.207 137 L C 2.575 179.426 176.870 -0.032 0.000 1.078 137 L CA 1.127 55.955 54.840 -0.019 0.000 0.749 137 L CB -0.280 41.733 42.059 -0.077 0.000 0.901 137 L HN 0.118 nan 8.230 nan 0.000 0.433 138 R N 0.093 120.497 120.500 -0.160 0.000 2.096 138 R HA -0.197 4.134 4.340 -0.014 0.000 0.235 138 R C 2.281 178.471 176.300 -0.182 0.000 1.127 138 R CA 1.274 57.205 56.100 -0.281 0.000 0.968 138 R CB -0.321 29.608 30.300 -0.618 0.000 0.861 138 R HN 0.305 nan 8.270 nan 0.000 0.440 139 K N 0.373 120.693 120.400 -0.133 0.000 2.032 139 K HA -0.275 4.036 4.320 -0.014 0.000 0.209 139 K C 2.062 178.692 176.600 0.051 0.000 1.048 139 K CA 2.023 58.294 56.287 -0.028 0.000 0.927 139 K CB -0.225 32.299 32.500 0.041 0.000 0.712 139 K HN 0.211 nan 8.250 nan 0.000 0.441 140 H N 0.528 119.611 119.070 0.022 0.000 2.319 140 H HA -0.087 4.457 4.556 -0.018 0.000 0.299 140 H C 1.913 177.272 175.328 0.051 0.000 1.092 140 H CA 2.248 58.336 56.048 0.067 0.000 1.302 140 H CB -0.168 29.665 29.762 0.118 0.000 1.373 140 H HN 0.175 nan 8.280 nan 0.000 0.497 141 L N -0.375 120.852 121.223 0.005 0.000 2.141 141 L HA -0.103 4.229 4.340 -0.014 0.000 0.209 141 L C 2.486 179.290 176.870 -0.111 0.000 1.094 141 L CA 0.985 55.800 54.840 -0.041 0.000 0.763 141 L CB -0.300 41.702 42.059 -0.095 0.000 0.908 141 L HN 0.344 nan 8.230 nan 0.000 0.437 142 I N -0.128 120.365 120.570 -0.128 0.000 2.252 142 I HA -0.262 3.899 4.170 -0.014 0.000 0.245 142 I C 2.011 178.083 176.117 -0.074 0.000 1.102 142 I CA 1.166 62.408 61.300 -0.096 0.000 1.385 142 I CB -0.286 37.692 38.000 -0.037 0.000 1.064 142 I HN 0.248 nan 8.210 nan 0.000 0.414 143 D N 0.613 120.960 120.400 -0.087 0.000 2.149 143 D HA -0.097 4.534 4.640 -0.014 0.000 0.201 143 D C 2.064 178.264 176.300 -0.167 0.000 0.972 143 D CA 1.119 55.065 54.000 -0.090 0.000 0.835 143 D CB 0.037 40.803 40.800 -0.058 0.000 0.966 143 D HN 0.192 nan 8.370 nan 0.000 0.476 144 K N -0.644 119.580 120.400 -0.294 0.000 2.399 144 K HA 0.118 4.429 4.320 -0.014 0.000 0.196 144 K C 0.790 177.028 176.600 -0.605 0.000 1.103 144 K CA 0.351 56.357 56.287 -0.468 0.000 0.986 144 K CB 0.680 32.759 32.500 -0.700 0.000 0.952 144 K HN 0.268 nan 8.250 nan 0.000 0.541 145 H N 0.793 119.759 119.070 -0.173 0.000 2.767 145 H HA 0.131 4.680 4.556 -0.012 0.000 0.260 145 H C -0.704 174.555 175.328 -0.115 0.000 1.172 145 H CA -0.214 55.757 56.048 -0.128 0.000 1.048 145 H CB 0.790 30.475 29.762 -0.128 0.000 1.697 145 H HN 0.064 nan 8.280 nan 0.000 0.606 146 D N 0.558 120.931 120.400 -0.045 0.000 2.911 146 D HA -0.193 4.438 4.640 -0.014 0.000 0.227 146 D C 0.381 176.644 176.300 -0.062 0.000 1.164 146 D CA 0.293 54.270 54.000 -0.039 0.000 0.782 146 D CB -1.581 39.206 40.800 -0.020 0.000 1.094 146 D HN 0.282 nan 8.370 nan 0.000 0.425 147 L N 0.032 121.173 121.223 -0.136 0.000 2.540 147 L HA -0.024 4.307 4.340 -0.014 0.000 0.276 147 L C 0.989 177.703 176.870 -0.259 0.000 1.212 147 L CA 0.691 55.334 54.840 -0.328 0.000 0.893 147 L CB -0.388 41.337 42.059 -0.556 0.000 1.138 147 L HN 0.340 nan 8.230 nan 0.000 0.491 148 Y N 1.342 121.639 120.300 -0.006 0.000 4.907 148 Y HA -0.370 4.174 4.550 -0.010 0.000 0.246 148 Y C 1.575 177.482 175.900 0.012 0.000 0.968 148 Y CA 0.984 59.088 58.100 0.007 0.000 1.961 148 Y CB -1.407 37.064 38.460 0.019 0.000 1.487 148 Y HN 0.649 nan 8.280 nan 0.000 0.575 149 K N 0.799 121.266 120.400 0.111 0.000 2.418 149 K HA 0.052 4.363 4.320 -0.014 0.000 0.195 149 K C 1.002 177.639 176.600 0.063 0.000 1.035 149 K CA 1.344 57.675 56.287 0.073 0.000 1.003 149 K CB 0.248 32.770 32.500 0.037 0.000 0.793 149 K HN 0.460 nan 8.250 nan 0.000 0.494 150 T N -2.018 112.579 114.554 0.072 0.000 2.865 150 T HA 0.252 4.593 4.350 -0.014 0.000 0.294 150 T C -0.676 174.076 174.700 0.087 0.000 1.119 150 T CA -1.150 60.985 62.100 0.058 0.000 1.007 150 T CB 1.940 70.827 68.868 0.031 0.000 1.225 150 T HN -0.211 nan 8.240 nan 0.000 0.515 151 E N 2.556 122.796 120.200 0.067 0.000 2.417 151 E HA 0.129 4.470 4.350 -0.014 0.000 0.261 151 E C -1.339 175.309 176.600 0.081 0.000 1.000 151 E CA -1.668 54.778 56.400 0.076 0.000 0.919 151 E CB 0.921 30.649 29.700 0.046 0.000 0.955 151 E HN 0.486 nan 8.360 nan 0.000 0.455 152 P HA -0.126 nan 4.420 nan 0.000 0.225 152 P C 0.053 177.384 177.300 0.053 0.000 1.156 152 P CA 0.668 63.830 63.100 0.103 0.000 0.787 152 P CB 0.558 32.390 31.700 0.220 0.000 0.802 153 K N -0.830 119.600 120.400 0.051 0.000 1.779 153 K HA -0.195 4.116 4.320 -0.014 0.000 0.128 153 K C 0.350 176.964 176.600 0.024 0.000 1.288 153 K CA 1.940 58.244 56.287 0.028 0.000 0.398 153 K CB -1.950 30.557 32.500 0.013 0.000 0.609 153 K HN 0.105 nan 8.250 nan 0.000 0.874 154 D N 1.443 121.848 120.400 0.007 0.000 2.395 154 D HA 0.065 4.696 4.640 -0.014 0.000 0.226 154 D C -0.098 176.195 176.300 -0.011 0.000 1.146 154 D CA 0.404 54.405 54.000 0.002 0.000 0.830 154 D CB -0.103 40.693 40.800 -0.006 0.000 0.958 154 D HN 0.404 nan 8.370 nan 0.000 0.501 155 S N 1.274 116.968 115.700 -0.011 0.000 2.568 155 S HA 0.239 4.701 4.470 -0.014 0.000 0.282 155 S C 0.267 174.849 174.600 -0.031 0.000 1.338 155 S CA -0.333 57.846 58.200 -0.035 0.000 1.045 155 S CB 1.236 64.407 63.200 -0.048 0.000 0.873 155 S HN 0.314 nan 8.310 nan 0.000 0.516 156 K N 0.622 120.988 120.400 -0.057 0.000 2.556 156 K HA 0.598 4.909 4.320 -0.014 0.000 0.274 156 K C -1.689 174.859 176.600 -0.086 0.000 0.966 156 K CA -1.001 55.255 56.287 -0.051 0.000 0.865 156 K CB 1.113 33.579 32.500 -0.057 0.000 1.444 156 K HN 0.573 nan 8.250 nan 0.000 0.433 157 I N 1.417 121.945 120.570 -0.070 0.000 2.392 157 I HA 0.417 4.578 4.170 -0.014 0.000 0.295 157 I C -0.336 175.630 176.117 -0.251 0.000 0.985 157 I CA -0.806 60.419 61.300 -0.124 0.000 1.221 157 I CB 1.740 39.739 38.000 -0.001 0.000 1.366 157 I HN 0.570 nan 8.210 nan 0.000 0.467 158 R N 5.329 125.672 120.500 -0.260 0.000 2.476 158 R HA 0.621 4.952 4.340 -0.014 0.000 0.305 158 R C -1.814 174.347 176.300 -0.232 0.000 0.965 158 R CA -0.536 55.385 56.100 -0.299 0.000 0.867 158 R CB 1.757 31.853 30.300 -0.341 0.000 1.176 158 R HN 0.441 nan 8.270 nan 0.000 0.447 159 V N 4.175 123.971 119.914 -0.196 0.000 2.350 159 V HA 0.340 4.451 4.120 -0.014 0.000 0.276 159 V C -0.158 175.978 176.094 0.071 0.000 1.028 159 V CA -0.352 61.912 62.300 -0.060 0.000 0.860 159 V CB 1.579 33.389 31.823 -0.021 0.000 0.990 159 V HN 0.805 nan 8.190 nan 0.000 0.453 160 T N 6.766 121.348 114.554 0.046 0.000 2.824 160 T HA 0.592 4.933 4.350 -0.014 0.000 0.280 160 T C -0.022 174.732 174.700 0.090 0.000 0.995 160 T CA -0.562 61.591 62.100 0.089 0.000 1.009 160 T CB 1.216 70.105 68.868 0.035 0.000 0.955 160 T HN 0.364 nan 8.240 nan 0.000 0.452 161 M N 2.003 121.664 119.600 0.103 0.000 2.494 161 M HA 0.442 4.914 4.480 -0.014 0.000 0.300 161 M C 1.405 177.736 176.300 0.052 0.000 1.189 161 M CA -0.751 54.603 55.300 0.089 0.000 0.982 161 M CB 0.620 33.289 32.600 0.115 0.000 1.534 161 M HN 0.529 nan 8.290 nan 0.000 0.488 162 K N 0.881 121.307 120.400 0.043 0.000 2.209 162 K HA -0.147 4.164 4.320 -0.014 0.000 0.204 162 K C 1.101 177.713 176.600 0.019 0.000 1.048 162 K CA 1.410 57.714 56.287 0.027 0.000 0.940 162 K CB -0.202 32.312 32.500 0.023 0.000 0.729 162 K HN 0.618 nan 8.250 nan 0.000 0.451 163 N N -0.249 118.462 118.700 0.018 0.000 2.398 163 N HA -0.013 4.718 4.740 -0.014 0.000 0.188 163 N C 0.994 176.501 175.510 -0.005 0.000 1.122 163 N CA 0.996 54.049 53.050 0.004 0.000 0.866 163 N CB 0.562 39.049 38.487 0.000 0.000 0.970 163 N HN 0.225 nan 8.380 nan 0.000 0.462 164 G N -0.500 108.305 108.800 0.008 0.000 2.195 164 G HA2 -0.259 3.692 3.960 -0.014 0.000 0.246 164 G HA3 -0.259 3.692 3.960 -0.014 0.000 0.246 164 G C -0.470 174.424 174.900 -0.010 0.000 0.984 164 G CA 0.158 45.269 45.100 0.018 0.000 0.633 164 G HN 0.463 nan 8.290 nan 0.000 0.525 165 D N 0.587 120.936 120.400 -0.085 0.000 2.400 165 D HA 0.544 5.175 4.640 -0.014 0.000 0.238 165 D C 0.604 176.767 176.300 -0.228 0.000 1.157 165 D CA 0.989 54.829 54.000 -0.267 0.000 0.889 165 D CB 0.375 41.030 40.800 -0.240 0.000 1.199 165 D HN 0.552 nan 8.370 nan 0.000 0.436 166 F N -1.053 118.635 119.950 -0.436 0.000 2.685 166 F HA 0.641 5.165 4.527 -0.006 0.000 0.315 166 F C -1.651 173.658 175.800 -0.819 0.000 1.126 166 F CA -1.350 56.379 58.000 -0.452 0.000 0.950 166 F CB 0.924 39.782 39.000 -0.236 0.000 1.360 166 F HN 0.136 nan 8.300 nan 0.000 0.469 167 Y N -0.385 120.011 120.300 0.160 0.000 2.406 167 Y HA 0.639 5.180 4.550 -0.016 0.000 0.340 167 Y C -0.526 175.208 175.900 -0.277 0.000 0.975 167 Y CA -1.037 57.040 58.100 -0.038 0.000 1.056 167 Y CB 2.585 40.981 38.460 -0.106 0.000 1.210 167 Y HN 0.721 nan 8.280 nan 0.000 0.448 168 T N 4.297 118.794 114.554 -0.094 0.000 2.807 168 T HA 0.556 4.897 4.350 -0.014 0.000 0.279 168 T C -1.202 173.409 174.700 -0.150 0.000 0.993 168 T CA -0.655 61.315 62.100 -0.218 0.000 0.970 168 T CB 0.404 69.258 68.868 -0.023 0.000 0.950 168 T HN 0.200 nan 8.240 nan 0.000 0.441 169 F N 1.767 121.740 119.950 0.038 0.000 2.347 169 F HA 0.379 4.898 4.527 -0.013 0.000 0.366 169 F C 0.757 176.556 175.800 -0.001 0.000 1.107 169 F CA -1.671 56.342 58.000 0.021 0.000 1.058 169 F CB 0.527 39.527 39.000 -0.001 0.000 1.236 169 F HN 0.479 nan 8.300 nan 0.000 0.456 170 E N 3.588 123.897 120.200 0.182 0.000 2.290 170 E HA 0.163 4.504 4.350 -0.014 0.000 0.277 170 E C 0.703 177.369 176.600 0.111 0.000 1.035 170 E CA -0.112 56.350 56.400 0.103 0.000 0.873 170 E CB 1.112 30.863 29.700 0.084 0.000 1.029 170 E HN 0.685 nan 8.360 nan 0.000 0.419 171 L N 3.022 124.295 121.223 0.084 0.000 2.552 171 L HA -0.095 4.237 4.340 -0.014 0.000 0.227 171 L C 1.550 178.544 176.870 0.206 0.000 1.146 171 L CA 0.247 55.153 54.840 0.110 0.000 0.858 171 L CB -0.360 41.708 42.059 0.016 0.000 0.969 171 L HN 0.490 nan 8.230 nan 0.000 0.451 172 N N 1.093 119.874 118.700 0.135 0.000 2.383 172 N HA -0.045 4.687 4.740 -0.014 0.000 0.192 172 N C -0.002 175.553 175.510 0.075 0.000 1.141 172 N CA -0.003 53.115 53.050 0.113 0.000 0.851 172 N CB 0.055 38.587 38.487 0.076 0.000 0.976 172 N HN 0.409 nan 8.380 nan 0.000 0.465 173 K N -1.189 119.266 120.400 0.091 0.000 2.536 173 K HA 0.407 4.718 4.320 -0.014 0.000 0.269 173 K C -0.988 175.673 176.600 0.103 0.000 0.965 173 K CA -0.980 55.345 56.287 0.063 0.000 0.860 173 K CB 1.778 34.306 32.500 0.047 0.000 1.423 173 K HN -0.249 nan 8.250 nan 0.000 0.438 174 K N 0.807 121.232 120.400 0.042 0.000 2.336 174 K HA 0.067 4.378 4.320 -0.014 0.000 0.262 174 K C 0.035 176.659 176.600 0.040 0.000 0.992 174 K CA -0.692 55.615 56.287 0.033 0.000 0.927 174 K CB 0.226 32.519 32.500 -0.345 0.000 0.956 174 K HN 0.457 nan 8.250 nan 0.000 0.495 175 L N 2.699 123.972 121.223 0.082 0.000 2.540 175 L HA -0.074 4.257 4.340 -0.014 0.000 0.276 175 L C -0.416 176.414 176.870 -0.067 0.000 1.212 175 L CA 0.590 55.433 54.840 0.006 0.000 0.893 175 L CB 0.206 42.240 42.059 -0.041 0.000 1.138 175 L HN 0.407 nan 8.230 nan 0.000 0.491 176 Q N 2.317 122.060 119.800 -0.095 0.000 2.315 176 Q HA 0.053 4.384 4.340 -0.014 0.000 0.289 176 Q C 1.531 177.402 176.000 -0.216 0.000 1.044 176 Q CA 0.998 56.698 55.803 -0.171 0.000 0.920 176 Q CB 0.549 29.105 28.738 -0.303 0.000 1.214 176 Q HN 0.845 nan 8.270 nan 0.000 0.392 177 T N -1.660 112.835 114.554 -0.098 0.000 2.759 177 T HA -0.248 4.093 4.350 -0.014 0.000 0.269 177 T C 1.342 176.028 174.700 -0.023 0.000 1.042 177 T CA 1.817 63.895 62.100 -0.037 0.000 1.140 177 T CB -0.398 68.482 68.868 0.020 0.000 0.864 177 T HN 0.815 nan 8.240 nan 0.000 0.455 178 H N 1.059 120.147 119.070 0.029 0.000 2.559 178 H HA 0.198 4.746 4.556 -0.014 0.000 0.273 178 H C 1.759 177.115 175.328 0.048 0.000 1.000 178 H CA 0.461 56.530 56.048 0.036 0.000 1.195 178 H CB -0.288 29.493 29.762 0.033 0.000 1.368 178 H HN 0.412 nan 8.280 nan 0.000 0.592 179 R N -0.278 120.060 120.500 -0.270 0.000 2.334 179 R HA 0.242 4.574 4.340 -0.014 0.000 0.212 179 R C 1.960 178.240 176.300 -0.033 0.000 0.897 179 R CA 0.044 56.077 56.100 -0.111 0.000 1.056 179 R CB 0.296 30.513 30.300 -0.139 0.000 1.046 179 R HN 0.233 nan 8.270 nan 0.000 0.513 180 M N -0.395 119.186 119.600 -0.032 0.000 2.296 180 M HA -0.022 4.449 4.480 -0.014 0.000 0.265 180 M C 1.774 178.083 176.300 0.016 0.000 1.064 180 M CA 1.517 56.815 55.300 -0.004 0.000 1.109 180 M CB 0.115 32.723 32.600 0.014 0.000 1.396 180 M HN 0.235 nan 8.290 nan 0.000 0.430 181 G N -0.696 108.120 108.800 0.027 0.000 3.088 181 G HA2 0.004 3.955 3.960 -0.014 0.000 0.217 181 G HA3 0.004 3.955 3.960 -0.014 0.000 0.217 181 G C -0.282 174.634 174.900 0.028 0.000 1.159 181 G CA -0.274 44.846 45.100 0.035 0.000 0.760 181 G HN 0.240 nan 8.290 nan 0.000 0.550 182 D N 0.869 121.281 120.400 0.021 0.000 2.389 182 D HA 0.346 4.978 4.640 -0.014 0.000 0.247 182 D C 0.529 176.810 176.300 -0.031 0.000 1.128 182 D CA 0.187 54.192 54.000 0.010 0.000 0.884 182 D CB 2.082 42.896 40.800 0.024 0.000 1.194 182 D HN 0.166 nan 8.370 nan 0.000 0.441 183 V N -0.225 119.665 119.914 -0.040 0.000 3.001 183 V HA 0.806 4.918 4.120 -0.014 0.000 0.314 183 V C -0.190 175.847 176.094 -0.095 0.000 1.099 183 V CA -0.947 61.319 62.300 -0.058 0.000 0.989 183 V CB 1.875 33.687 31.823 -0.017 0.000 1.040 183 V HN 0.537 nan 8.190 nan 0.000 0.434 184 I N -1.109 119.399 120.570 -0.104 0.000 3.074 184 I HA 0.650 4.812 4.170 -0.014 0.000 0.310 184 I C -1.121 174.978 176.117 -0.031 0.000 1.153 184 I CA -0.638 60.605 61.300 -0.095 0.000 0.993 184 I CB 2.345 40.221 38.000 -0.207 0.000 1.237 184 I HN 0.643 nan 8.210 nan 0.000 0.443 185 D N 2.543 122.942 120.400 -0.001 0.000 2.336 185 D HA 0.225 4.856 4.640 -0.014 0.000 0.249 185 D C 1.160 177.470 176.300 0.017 0.000 1.213 185 D CA 0.255 54.262 54.000 0.012 0.000 0.870 185 D CB 1.898 42.710 40.800 0.021 0.000 1.076 185 D HN 0.826 nan 8.370 nan 0.000 0.483 186 G N 4.081 112.891 108.800 0.016 0.000 2.462 186 G HA2 -0.262 3.690 3.960 -0.014 0.000 0.220 186 G HA3 -0.262 3.690 3.960 -0.014 0.000 0.220 186 G C 1.501 176.414 174.900 0.022 0.000 1.121 186 G CA 0.335 45.449 45.100 0.023 0.000 0.758 186 G HN 0.505 nan 8.290 nan 0.000 0.559 187 R N -0.036 120.474 120.500 0.017 0.000 2.235 187 R HA 0.064 4.395 4.340 -0.014 0.000 0.213 187 R C 1.462 177.774 176.300 0.019 0.000 1.059 187 R CA 0.632 56.739 56.100 0.013 0.000 0.997 187 R CB -0.014 30.292 30.300 0.010 0.000 0.884 187 R HN 0.171 nan 8.270 nan 0.000 0.462 188 N N 0.536 119.252 118.700 0.028 0.000 2.398 188 N HA 0.081 4.812 4.740 -0.014 0.000 0.188 188 N C 0.001 175.541 175.510 0.049 0.000 1.122 188 N CA 0.306 53.378 53.050 0.037 0.000 0.866 188 N CB 0.320 38.834 38.487 0.044 0.000 0.970 188 N HN 0.153 nan 8.380 nan 0.000 0.462 189 I N 1.100 121.698 120.570 0.047 0.000 2.533 189 I HA -0.065 4.096 4.170 -0.014 0.000 0.284 189 I C 1.663 177.802 176.117 0.038 0.000 1.109 189 I CA 0.053 61.385 61.300 0.054 0.000 1.412 189 I CB 1.085 39.117 38.000 0.053 0.000 1.396 189 I HN -0.031 nan 8.210 nan 0.000 0.543 190 E N 6.983 127.205 120.200 0.036 0.000 2.099 190 E HA 0.040 4.381 4.350 -0.014 0.000 0.191 190 E C -0.141 176.465 176.600 0.010 0.000 0.962 190 E CA 0.992 57.404 56.400 0.021 0.000 0.826 190 E CB 0.416 30.128 29.700 0.020 0.000 0.788 190 E HN 0.641 nan 8.360 nan 0.000 0.461 191 K N -1.131 119.271 120.400 0.002 0.000 2.607 191 K HA 0.435 4.746 4.320 -0.014 0.000 0.287 191 K C -1.343 175.228 176.600 -0.048 0.000 0.996 191 K CA -0.756 55.519 56.287 -0.021 0.000 0.876 191 K CB 0.769 33.251 32.500 -0.030 0.000 1.496 191 K HN -0.027 nan 8.250 nan 0.000 0.415 192 I N 1.046 121.567 120.570 -0.082 0.000 2.533 192 I HA 0.329 4.491 4.170 -0.014 0.000 0.290 192 I C -1.173 174.861 176.117 -0.138 0.000 1.056 192 I CA -0.647 60.573 61.300 -0.133 0.000 1.057 192 I CB 2.316 40.190 38.000 -0.210 0.000 1.240 192 I HN 0.616 nan 8.210 nan 0.000 0.423 193 E N 5.146 125.255 120.200 -0.152 0.000 2.234 193 E HA 0.635 4.976 4.350 -0.014 0.000 0.266 193 E C -1.459 175.045 176.600 -0.161 0.000 0.877 193 E CA -0.742 55.569 56.400 -0.147 0.000 0.758 193 E CB 3.275 32.887 29.700 -0.145 0.000 1.170 193 E HN 0.205 nan 8.360 nan 0.000 0.415 194 V N 3.098 122.920 119.914 -0.154 0.000 2.588 194 V HA 0.357 4.469 4.120 -0.014 0.000 0.304 194 V C -0.531 175.474 176.094 -0.148 0.000 1.042 194 V CA -0.998 61.209 62.300 -0.156 0.000 0.877 194 V CB 1.753 33.473 31.823 -0.172 0.000 0.996 194 V HN 0.638 nan 8.190 nan 0.000 0.425 195 N N 5.113 123.734 118.700 -0.131 0.000 2.446 195 N HA 0.665 5.396 4.740 -0.014 0.000 0.265 195 N C -1.011 174.436 175.510 -0.105 0.000 0.975 195 N CA -0.329 52.653 53.050 -0.113 0.000 0.928 195 N CB 2.548 40.975 38.487 -0.101 0.000 1.160 195 N HN 0.496 nan 8.380 nan 0.000 0.495 196 L N 0.000 121.161 121.223 -0.104 0.000 2.949 196 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 196 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 196 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502