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 3fyn_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGLSPQ VRTAHIGDVP VLVRLXSEFY QEAGFALPHD AAIRAFKALL DATA SEQUENCE GKPDLGRIWL IAEGTESVGY IVLTLGFSXE YGGLRGFVDD FFVRPNARGK DATA SEQUENCE GLGAAALQTV KQGCCDLGVR ALLVETXXXX XXXXGVYSRA GFEESGRXLL DATA SEQUENCE GQALAPPIHE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.465 175.510 -0.074 0.000 1.280 -5 N CA 0.000 53.002 53.050 -0.081 0.000 0.885 -5 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 -4 L N 1.040 122.191 121.223 -0.119 0.000 2.456 -4 L HA 0.285 4.625 4.340 0.001 0.000 0.257 -4 L C 1.660 178.492 176.870 -0.063 0.000 1.162 -4 L CA -0.493 54.322 54.840 -0.041 0.000 0.808 -4 L CB 0.310 42.393 42.059 0.039 0.000 1.136 -4 L HN 0.699 nan 8.230 nan 0.000 0.466 -3 Y N 1.761 122.055 120.300 -0.009 0.000 2.114 -3 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 -3 Y C 2.187 178.094 175.900 0.011 0.000 1.165 -3 Y CA 2.240 60.348 58.100 0.013 0.000 1.148 -3 Y CB -0.255 38.248 38.460 0.071 0.000 0.972 -3 Y HN 0.574 nan 8.280 nan 0.000 0.504 -2 F N -0.001 120.006 119.950 0.095 0.000 2.451 -2 F HA -0.059 4.468 4.527 0.001 0.000 0.299 -2 F C 1.726 177.492 175.800 -0.056 0.000 1.101 -2 F CA 1.184 59.191 58.000 0.013 0.000 1.436 -2 F CB -0.942 38.105 39.000 0.078 0.000 1.074 -2 F HN 0.084 nan 8.300 nan 0.000 0.553 -1 Q N 1.203 120.486 119.800 -0.861 0.000 2.398 -1 Q HA 0.204 4.545 4.340 0.001 0.000 0.204 -1 Q C 1.522 177.314 176.000 -0.348 0.000 0.932 -1 Q CA 0.375 55.766 55.803 -0.687 0.000 0.916 -1 Q CB 0.132 28.430 28.738 -0.733 0.000 1.024 -1 Q HN 0.576 nan 8.270 nan 0.000 0.504 0 G N -0.301 108.306 108.800 -0.322 0.000 2.531 0 G HA2 0.343 4.304 3.960 0.001 0.000 0.281 0 G HA3 0.343 4.304 3.960 0.001 0.000 0.281 0 G C 0.211 174.966 174.900 -0.241 0.000 1.382 0 G CA -0.548 44.398 45.100 -0.255 0.000 1.045 0 G HN 0.136 nan 8.290 nan 0.000 0.533 1 L N 0.328 121.427 121.223 -0.206 0.000 2.693 1 L HA 0.093 4.434 4.340 0.001 0.000 0.235 1 L C 2.850 179.619 176.870 -0.169 0.000 1.127 1 L CA 0.725 55.470 54.840 -0.158 0.000 0.914 1 L CB 0.390 42.383 42.059 -0.110 0.000 1.193 1 L HN 0.626 nan 8.230 nan 0.000 0.502 2 S N 0.640 116.187 115.700 -0.254 0.000 2.383 2 S HA -0.067 4.403 4.470 0.001 0.000 0.229 2 S C -0.520 173.999 174.600 -0.135 0.000 1.030 2 S CA 0.850 58.928 58.200 -0.203 0.000 1.002 2 S CB -1.527 61.544 63.200 -0.214 0.000 0.829 2 S HN 0.218 nan 8.310 nan 0.000 0.467 3 P HA 0.051 nan 4.420 nan 0.000 0.230 3 P C 1.116 178.420 177.300 0.007 0.000 1.158 3 P CA 0.745 63.828 63.100 -0.028 0.000 0.769 3 P CB -0.125 31.560 31.700 -0.026 0.000 0.807 4 Q N -0.908 118.875 119.800 -0.028 0.000 2.451 4 Q HA 0.066 4.407 4.340 0.001 0.000 0.206 4 Q C 0.327 176.346 176.000 0.031 0.000 0.947 4 Q CA 0.502 56.305 55.803 -0.000 0.000 0.937 4 Q CB -0.051 28.673 28.738 -0.024 0.000 1.025 4 Q HN 0.179 nan 8.270 nan 0.000 0.511 5 V N 3.078 123.013 119.914 0.035 0.000 2.347 5 V HA 0.348 4.468 4.120 0.001 0.000 0.280 5 V C 0.104 176.310 176.094 0.186 0.000 1.021 5 V CA -0.700 61.647 62.300 0.078 0.000 0.847 5 V CB 1.050 32.856 31.823 -0.028 0.000 0.990 5 V HN 0.225 nan 8.190 nan 0.000 0.444 6 R N 2.055 122.705 120.500 0.250 0.000 2.803 6 R HA 0.741 5.081 4.340 0.001 0.000 0.276 6 R C -0.109 176.328 176.300 0.228 0.000 0.978 6 R CA -0.618 55.630 56.100 0.245 0.000 0.939 6 R CB 1.456 31.833 30.300 0.129 0.000 1.179 6 R HN 0.583 nan 8.270 nan 0.000 0.472 7 T N -0.321 114.259 114.554 0.042 0.000 2.930 7 T HA 0.418 4.769 4.350 0.001 0.000 0.306 7 T C 0.470 174.862 174.700 -0.514 0.000 1.045 7 T CA -0.448 61.427 62.100 -0.376 0.000 1.134 7 T CB 1.019 69.669 68.868 -0.363 0.000 0.961 7 T HN 0.719 nan 8.240 nan 0.000 0.545 8 A N 3.054 125.541 122.820 -0.554 0.000 2.304 8 A HA 0.655 4.975 4.320 0.001 0.000 0.301 8 A C 0.008 177.202 177.584 -0.650 0.000 1.132 8 A CA -0.800 50.955 52.037 -0.470 0.000 0.819 8 A CB 0.447 19.302 19.000 -0.242 0.000 1.094 8 A HN 0.993 nan 8.150 nan 0.000 0.492 9 H N 0.785 119.808 119.070 -0.078 0.000 2.869 9 H HA 0.310 4.866 4.556 0.001 0.000 0.342 9 H C 0.863 176.154 175.328 -0.060 0.000 1.250 9 H CA -0.603 55.406 56.048 -0.064 0.000 1.217 9 H CB 1.200 30.933 29.762 -0.047 0.000 1.917 9 H HN 0.552 nan 8.280 nan 0.000 0.586 10 I N 1.404 122.035 120.570 0.102 0.000 2.248 10 I HA -0.161 4.009 4.170 0.001 0.000 0.248 10 I C 2.189 178.313 176.117 0.011 0.000 1.107 10 I CA 1.918 63.239 61.300 0.035 0.000 1.373 10 I CB -0.713 37.305 38.000 0.030 0.000 1.055 10 I HN 0.826 nan 8.210 nan 0.000 0.418 11 G N -0.722 108.095 108.800 0.028 0.000 2.559 11 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 11 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 11 G C 1.231 176.120 174.900 -0.019 0.000 1.126 11 G CA 0.727 45.832 45.100 0.008 0.000 0.778 11 G HN 0.392 nan 8.290 nan 0.000 0.543 12 D N 0.016 120.392 120.400 -0.040 0.000 2.340 12 D HA 0.039 4.679 4.640 0.001 0.000 0.220 12 D C 2.484 178.674 176.300 -0.182 0.000 1.039 12 D CA -0.039 53.901 54.000 -0.100 0.000 0.866 12 D CB 0.577 41.304 40.800 -0.122 0.000 0.913 12 D HN 0.166 nan 8.370 nan 0.000 0.523 13 V N 1.888 121.708 119.914 -0.156 0.000 2.332 13 V HA -0.206 3.915 4.120 0.001 0.000 0.248 13 V C -0.550 175.423 176.094 -0.202 0.000 1.055 13 V CA 1.811 63.987 62.300 -0.207 0.000 1.038 13 V CB -1.304 30.471 31.823 -0.079 0.000 0.651 13 V HN 0.157 nan 8.190 nan 0.000 0.450 14 P HA -0.105 nan 4.420 nan 0.000 0.215 14 P C 1.937 179.165 177.300 -0.119 0.000 1.153 14 P CA 1.268 64.316 63.100 -0.087 0.000 0.853 14 P CB -0.049 31.628 31.700 -0.037 0.000 0.788 15 V N -0.798 119.035 119.914 -0.133 0.000 2.427 15 V HA -0.191 3.929 4.120 0.001 0.000 0.248 15 V C 2.417 178.371 176.094 -0.233 0.000 1.051 15 V CA 1.461 63.685 62.300 -0.126 0.000 1.048 15 V CB -1.139 30.634 31.823 -0.084 0.000 0.666 15 V HN 0.057 nan 8.190 nan 0.000 0.456 16 L N -0.560 120.401 121.223 -0.438 0.000 2.046 16 L HA -0.167 4.174 4.340 0.001 0.000 0.208 16 L C 2.455 178.932 176.870 -0.655 0.000 1.077 16 L CA 1.207 55.538 54.840 -0.849 0.000 0.747 16 L CB -0.610 40.508 42.059 -1.570 0.000 0.896 16 L HN 0.191 nan 8.230 nan 0.000 0.432 17 V N -0.433 119.240 119.914 -0.401 0.000 2.343 17 V HA -0.282 3.839 4.120 0.001 0.000 0.247 17 V C 2.612 178.599 176.094 -0.178 0.000 1.051 17 V CA 1.691 63.886 62.300 -0.174 0.000 1.036 17 V CB -0.594 31.102 31.823 -0.211 0.000 0.654 17 V HN 0.387 nan 8.190 nan 0.000 0.451 18 R N -0.778 119.643 120.500 -0.131 0.000 2.081 18 R HA -0.038 4.302 4.340 0.001 0.000 0.235 18 R C 1.105 177.423 176.300 0.030 0.000 1.131 18 R CA 0.779 56.864 56.100 -0.025 0.000 0.960 18 R CB -0.266 30.045 30.300 0.018 0.000 0.856 18 R HN 0.370 nan 8.270 nan 0.000 0.436 22 E N 0.738 120.961 120.200 0.038 0.000 2.077 22 E HA -0.073 4.277 4.350 0.001 0.000 0.193 22 E C 1.620 178.152 176.600 -0.113 0.000 0.989 22 E CA 1.498 57.909 56.400 0.018 0.000 0.800 22 E CB -0.220 29.554 29.700 0.124 0.000 0.746 22 E HN 0.512 nan 8.360 nan 0.000 0.452 23 F N 0.915 120.430 119.950 -0.725 0.000 2.091 23 F HA -0.259 4.269 4.527 0.000 0.000 0.299 23 F C 1.876 177.564 175.800 -0.187 0.000 1.103 23 F CA 1.438 58.958 58.000 -0.800 0.000 1.228 23 F CB -0.709 37.838 39.000 -0.755 0.000 0.984 23 F HN 0.015 nan 8.300 nan 0.000 0.477 24 Y N 0.823 120.988 120.300 -0.225 0.000 2.200 24 Y HA -0.193 4.359 4.550 0.003 0.000 0.290 24 Y C 2.680 178.491 175.900 -0.149 0.000 1.137 24 Y CA 1.807 59.786 58.100 -0.202 0.000 1.163 24 Y CB -0.993 37.428 38.460 -0.066 0.000 0.988 24 Y HN 0.216 nan 8.280 nan 0.000 0.518 25 Q N -0.265 119.572 119.800 0.062 0.000 2.124 25 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 25 Q C 2.118 178.076 176.000 -0.070 0.000 0.977 25 Q CA 1.676 57.486 55.803 0.012 0.000 0.850 25 Q CB -0.235 28.535 28.738 0.053 0.000 0.901 25 Q HN 0.561 nan 8.270 nan 0.000 0.429 26 E N 0.276 120.446 120.200 -0.049 0.000 2.204 26 E HA -0.159 4.192 4.350 0.001 0.000 0.195 26 E C 1.380 177.874 176.600 -0.176 0.000 0.990 26 E CA 0.914 57.290 56.400 -0.040 0.000 0.821 26 E CB 0.041 29.800 29.700 0.099 0.000 0.750 26 E HN 0.345 nan 8.360 nan 0.000 0.477 27 A N -0.352 122.249 122.820 -0.364 0.000 2.275 27 A HA 0.305 4.626 4.320 0.001 0.000 0.212 27 A C 1.551 178.563 177.584 -0.954 0.000 1.201 27 A CA 0.750 52.391 52.037 -0.659 0.000 0.843 27 A CB -0.024 18.454 19.000 -0.871 0.000 0.873 27 A HN 0.410 nan 8.150 nan 0.000 0.492 28 G N -1.708 106.729 108.800 -0.604 0.000 2.132 28 G HA2 -0.198 3.763 3.960 0.001 0.000 0.234 28 G HA3 -0.198 3.763 3.960 0.001 0.000 0.234 28 G C -0.242 174.483 174.900 -0.291 0.000 0.989 28 G CA 0.141 44.990 45.100 -0.417 0.000 0.676 28 G HN 0.303 nan 8.290 nan 0.000 0.522 29 F N 0.689 120.615 119.950 -0.039 0.000 2.458 29 F HA 0.826 5.353 4.527 0.001 0.000 0.330 29 F C 0.569 176.435 175.800 0.110 0.000 1.082 29 F CA -1.508 56.513 58.000 0.035 0.000 0.995 29 F CB 1.766 40.734 39.000 -0.054 0.000 1.170 29 F HN 0.317 nan 8.300 nan 0.000 0.478 30 A N 2.531 125.557 122.820 0.344 0.000 2.290 30 A HA 0.680 5.001 4.320 0.001 0.000 0.310 30 A C -1.317 176.400 177.584 0.222 0.000 1.202 30 A CA -0.536 51.637 52.037 0.226 0.000 0.837 30 A CB 0.720 19.813 19.000 0.155 0.000 1.139 30 A HN 0.702 nan 8.150 nan 0.000 0.509 31 L N 4.743 126.054 121.223 0.147 0.000 2.298 31 L HA 0.556 4.897 4.340 0.001 0.000 0.284 31 L C -2.494 174.428 176.870 0.087 0.000 1.013 31 L CA -1.946 52.907 54.840 0.023 0.000 0.824 31 L CB 1.347 43.305 42.059 -0.168 0.000 1.221 31 L HN 0.351 nan 8.230 nan 0.000 0.418 32 P HA 0.104 nan 4.420 nan 0.000 0.267 32 P C 0.267 177.638 177.300 0.119 0.000 1.209 32 P CA 0.177 63.326 63.100 0.082 0.000 0.763 32 P CB 0.378 32.093 31.700 0.024 0.000 0.816 33 H N 1.364 120.424 119.070 -0.016 0.000 2.389 33 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 33 H C 0.896 176.222 175.328 -0.005 0.000 1.081 33 H CA 1.080 57.123 56.048 -0.007 0.000 1.345 33 H CB 0.248 30.012 29.762 0.003 0.000 1.393 33 H HN 0.473 nan 8.280 nan 0.000 0.520 34 D N 0.656 121.119 120.400 0.105 0.000 2.104 34 D HA -0.114 4.527 4.640 0.001 0.000 0.194 34 D C 2.283 178.589 176.300 0.010 0.000 0.994 34 D CA 1.145 55.173 54.000 0.047 0.000 0.830 34 D CB -0.320 40.498 40.800 0.030 0.000 0.959 34 D HN 0.337 nan 8.370 nan 0.000 0.452 35 A N 0.770 123.584 122.820 -0.009 0.000 1.902 35 A HA -0.028 4.293 4.320 0.001 0.000 0.217 35 A C 2.281 179.815 177.584 -0.083 0.000 1.181 35 A CA 2.203 54.212 52.037 -0.048 0.000 0.623 35 A CB -0.723 18.241 19.000 -0.061 0.000 0.818 35 A HN 0.236 nan 8.150 nan 0.000 0.443 36 A N 0.031 122.797 122.820 -0.090 0.000 1.877 36 A HA -0.071 4.250 4.320 0.001 0.000 0.216 36 A C 2.123 179.710 177.584 0.005 0.000 1.186 36 A CA 1.481 53.450 52.037 -0.115 0.000 0.620 36 A CB -0.619 18.313 19.000 -0.113 0.000 0.822 36 A HN 0.487 nan 8.150 nan 0.000 0.443 37 I N -1.105 119.487 120.570 0.036 0.000 2.163 37 I HA -0.291 3.879 4.170 0.001 0.000 0.243 37 I C 2.745 178.896 176.117 0.057 0.000 1.085 37 I CA 1.843 63.189 61.300 0.076 0.000 1.347 37 I CB -0.345 37.682 38.000 0.046 0.000 1.044 37 I HN 0.349 nan 8.210 nan 0.000 0.408 38 R N 0.857 121.363 120.500 0.009 0.000 2.083 38 R HA -0.217 4.124 4.340 0.001 0.000 0.237 38 R C 2.378 178.663 176.300 -0.025 0.000 1.137 38 R CA 1.855 57.951 56.100 -0.006 0.000 0.951 38 R CB -0.302 29.985 30.300 -0.021 0.000 0.851 38 R HN 0.405 nan 8.270 nan 0.000 0.434 39 A N -0.026 122.742 122.820 -0.087 0.000 1.873 39 A HA -0.139 4.181 4.320 0.001 0.000 0.215 39 A C 1.962 179.464 177.584 -0.136 0.000 1.186 39 A CA 1.247 53.187 52.037 -0.162 0.000 0.616 39 A CB -0.701 18.118 19.000 -0.301 0.000 0.823 39 A HN 0.342 nan 8.150 nan 0.000 0.442 40 F N 0.251 120.181 119.950 -0.035 0.000 2.134 40 F HA -0.083 4.443 4.527 -0.000 0.000 0.299 40 F C 2.298 178.081 175.800 -0.029 0.000 1.097 40 F CA 1.729 59.706 58.000 -0.037 0.000 1.264 40 F CB -0.303 38.654 39.000 -0.073 0.000 1.001 40 F HN 0.132 nan 8.300 nan 0.000 0.479 41 K N -0.132 120.359 120.400 0.152 0.000 2.097 41 K HA -0.100 4.221 4.320 0.001 0.000 0.205 41 K C 2.330 178.962 176.600 0.053 0.000 1.050 41 K CA 1.091 57.427 56.287 0.082 0.000 0.938 41 K CB -0.451 32.081 32.500 0.055 0.000 0.718 41 K HN 0.207 nan 8.250 nan 0.000 0.442 42 A N 1.278 124.118 122.820 0.034 0.000 1.877 42 A HA -0.174 4.146 4.320 0.001 0.000 0.216 42 A C 2.073 179.672 177.584 0.026 0.000 1.186 42 A CA 1.286 53.334 52.037 0.017 0.000 0.620 42 A CB -0.526 18.472 19.000 -0.003 0.000 0.822 42 A HN 0.223 nan 8.150 nan 0.000 0.443 43 L N -0.319 120.926 121.223 0.037 0.000 2.056 43 L HA -0.002 4.339 4.340 0.001 0.000 0.207 43 L C 2.229 179.127 176.870 0.046 0.000 1.078 43 L CA 1.545 56.412 54.840 0.046 0.000 0.749 43 L CB -0.576 41.522 42.059 0.066 0.000 0.901 43 L HN 0.390 nan 8.230 nan 0.000 0.433 44 L N -0.784 120.475 121.223 0.060 0.000 2.201 44 L HA -0.080 4.261 4.340 0.001 0.000 0.212 44 L C 2.270 179.157 176.870 0.028 0.000 1.105 44 L CA 0.986 55.848 54.840 0.037 0.000 0.775 44 L CB -1.020 41.065 42.059 0.044 0.000 0.913 44 L HN 0.458 nan 8.230 nan 0.000 0.440 45 G N -0.605 108.213 108.800 0.030 0.000 2.712 45 G HA2 -0.118 3.843 3.960 0.001 0.000 0.212 45 G HA3 -0.118 3.843 3.960 0.001 0.000 0.212 45 G C 0.781 175.692 174.900 0.019 0.000 1.142 45 G CA -0.027 45.086 45.100 0.022 0.000 0.789 45 G HN 0.170 nan 8.290 nan 0.000 0.535 46 K N 0.490 120.902 120.400 0.020 0.000 2.701 46 K HA 0.353 4.674 4.320 0.001 0.000 0.212 46 K C -2.087 174.526 176.600 0.022 0.000 1.035 46 K CA -1.657 54.642 56.287 0.020 0.000 1.048 46 K CB 2.165 34.677 32.500 0.020 0.000 1.234 46 K HN -0.185 nan 8.250 nan 0.000 0.540 47 P HA -0.161 nan 4.420 nan 0.000 0.218 47 P C 0.163 177.481 177.300 0.029 0.000 1.146 47 P CA 1.012 64.120 63.100 0.013 0.000 0.813 47 P CB 0.300 32.007 31.700 0.010 0.000 0.778 48 D N -1.135 119.286 120.400 0.035 0.000 2.263 48 D HA -0.091 4.549 4.640 0.001 0.000 0.208 48 D C 1.788 178.124 176.300 0.060 0.000 0.971 48 D CA 0.865 54.894 54.000 0.049 0.000 0.867 48 D CB -0.490 40.337 40.800 0.045 0.000 0.929 48 D HN 0.231 nan 8.370 nan 0.000 0.492 49 L N -0.932 120.322 121.223 0.052 0.000 2.313 49 L HA 0.203 4.543 4.340 0.001 0.000 0.214 49 L C 1.401 178.317 176.870 0.076 0.000 1.119 49 L CA 0.468 55.343 54.840 0.060 0.000 0.809 49 L CB -0.060 42.025 42.059 0.044 0.000 0.933 49 L HN 0.110 nan 8.230 nan 0.000 0.449 50 G N -0.709 108.131 108.800 0.067 0.000 2.339 50 G HA2 0.151 4.111 3.960 0.001 0.000 0.275 50 G HA3 0.151 4.111 3.960 0.001 0.000 0.275 50 G C -1.606 173.308 174.900 0.022 0.000 1.323 50 G CA -0.912 44.236 45.100 0.081 0.000 0.927 50 G HN -0.119 nan 8.290 nan 0.000 0.486 51 R N -0.970 119.535 120.500 0.008 0.000 2.707 51 R HA 0.698 5.039 4.340 0.001 0.000 0.272 51 R C -1.168 175.025 176.300 -0.179 0.000 1.011 51 R CA -0.699 55.268 56.100 -0.221 0.000 0.893 51 R CB 1.683 31.675 30.300 -0.513 0.000 1.233 51 R HN 0.608 nan 8.270 nan 0.000 0.464 52 I N 0.811 121.183 120.570 -0.329 0.000 2.545 52 I HA 0.490 4.660 4.170 0.001 0.000 0.292 52 I C -0.493 175.469 176.117 -0.258 0.000 1.040 52 I CA -0.693 60.571 61.300 -0.060 0.000 1.068 52 I CB 2.240 40.281 38.000 0.068 0.000 1.251 52 I HN 0.181 nan 8.210 nan 0.000 0.424 53 W N 5.656 127.008 121.300 0.087 0.000 2.761 53 W HA 0.603 5.265 4.660 0.003 0.000 0.340 53 W C -0.918 175.656 176.519 0.091 0.000 1.072 53 W CA -0.696 56.677 57.345 0.046 0.000 1.215 53 W CB 2.028 31.509 29.460 0.034 0.000 1.420 53 W HN 0.151 nan 8.180 nan 0.000 0.519 54 L N 2.678 124.058 121.223 0.261 0.000 2.331 54 L HA 0.532 4.873 4.340 0.001 0.000 0.275 54 L C -0.148 176.830 176.870 0.181 0.000 1.022 54 L CA -0.919 54.041 54.840 0.199 0.000 0.812 54 L CB 1.656 43.769 42.059 0.090 0.000 1.257 54 L HN 0.178 nan 8.230 nan 0.000 0.435 55 I N 2.335 122.996 120.570 0.151 0.000 2.330 55 I HA 0.466 4.636 4.170 0.001 0.000 0.289 55 I C 0.016 176.169 176.117 0.060 0.000 1.001 55 I CA -0.297 61.059 61.300 0.094 0.000 1.193 55 I CB 1.640 39.685 38.000 0.074 0.000 1.345 55 I HN 0.579 nan 8.210 nan 0.000 0.461 56 A N 5.860 128.707 122.820 0.045 0.000 2.312 56 A HA 0.695 5.016 4.320 0.001 0.000 0.326 56 A C -0.487 177.105 177.584 0.013 0.000 1.172 56 A CA -0.410 51.647 52.037 0.032 0.000 0.821 56 A CB 1.207 20.230 19.000 0.039 0.000 1.166 56 A HN 0.765 nan 8.150 nan 0.000 0.493 57 E N 1.732 121.938 120.200 0.009 0.000 2.281 57 E HA 0.475 4.826 4.350 0.001 0.000 0.266 57 E C 0.628 177.232 176.600 0.005 0.000 0.893 57 E CA 0.180 56.579 56.400 -0.001 0.000 0.798 57 E CB 1.035 30.727 29.700 -0.013 0.000 1.245 57 E HN 1.714 nan 8.360 nan 0.000 0.410 58 G N 3.110 111.914 108.800 0.007 0.000 2.596 58 G HA2 -0.420 3.541 3.960 0.001 0.000 0.304 58 G HA3 -0.420 3.541 3.960 0.001 0.000 0.304 58 G C 0.796 175.705 174.900 0.016 0.000 1.189 58 G CA 0.778 45.885 45.100 0.011 0.000 0.986 58 G HN 0.852 nan 8.290 nan 0.000 0.548 59 T N -1.084 113.479 114.554 0.015 0.000 3.163 59 T HA 0.545 4.896 4.350 0.001 0.000 0.252 59 T C 0.482 175.193 174.700 0.019 0.000 1.056 59 T CA 1.230 63.341 62.100 0.017 0.000 0.947 59 T CB 0.415 69.292 68.868 0.016 0.000 1.016 59 T HN 0.619 nan 8.240 nan 0.000 0.554 60 E N 0.828 121.040 120.200 0.019 0.000 2.288 60 E HA 0.502 4.852 4.350 0.001 0.000 0.268 60 E C -0.979 175.637 176.600 0.026 0.000 0.885 60 E CA -0.707 55.706 56.400 0.022 0.000 0.767 60 E CB 2.185 31.897 29.700 0.021 0.000 1.220 60 E HN 0.116 nan 8.360 nan 0.000 0.427 61 S N 1.057 116.777 115.700 0.033 0.000 2.499 61 S HA 0.095 4.566 4.470 0.001 0.000 0.275 61 S C 0.773 175.406 174.600 0.055 0.000 1.257 61 S CA -0.506 57.722 58.200 0.047 0.000 1.050 61 S CB 0.842 64.071 63.200 0.048 0.000 0.937 61 S HN 0.465 nan 8.310 nan 0.000 0.490 62 V N 0.592 120.531 119.914 0.041 0.000 3.380 62 V HA 0.699 4.819 4.120 0.001 0.000 0.307 62 V C 0.615 176.694 176.094 -0.024 0.000 1.434 62 V CA 0.353 62.659 62.300 0.009 0.000 1.075 62 V CB -0.346 31.456 31.823 -0.035 0.000 0.954 62 V HN 0.830 nan 8.190 nan 0.000 0.444 63 G N -0.008 108.835 108.800 0.071 0.000 2.441 63 G HA2 0.604 4.565 3.960 0.001 0.000 0.294 63 G HA3 0.604 4.565 3.960 0.001 0.000 0.294 63 G C -1.736 173.352 174.900 0.313 0.000 1.393 63 G CA -0.125 45.035 45.100 0.100 0.000 0.796 63 G HN 0.999 nan 8.290 nan 0.000 0.494 64 Y N -1.618 118.791 120.300 0.181 0.000 2.656 64 Y HA 0.854 5.405 4.550 0.003 0.000 0.334 64 Y C -1.579 174.514 175.900 0.320 0.000 1.179 64 Y CA -1.698 56.538 58.100 0.227 0.000 1.050 64 Y CB 1.524 40.103 38.460 0.197 0.000 1.308 64 Y HN 0.853 nan 8.280 nan 0.000 0.456 65 I N 2.056 122.823 120.570 0.327 0.000 2.656 65 I HA 0.703 4.874 4.170 0.001 0.000 0.292 65 I C -1.833 174.526 176.117 0.403 0.000 1.144 65 I CA -1.053 60.373 61.300 0.210 0.000 1.038 65 I CB 2.117 40.102 38.000 -0.026 0.000 1.244 65 I HN 0.641 nan 8.210 nan 0.000 0.420 66 V N 7.300 127.420 119.914 0.343 0.000 2.448 66 V HA 0.430 4.551 4.120 0.001 0.000 0.295 66 V C -0.588 175.691 176.094 0.308 0.000 1.025 66 V CA -0.649 61.878 62.300 0.378 0.000 0.859 66 V CB 1.637 33.694 31.823 0.390 0.000 0.988 66 V HN 0.524 nan 8.190 nan 0.000 0.431 67 L N 5.919 127.351 121.223 0.349 0.000 2.282 67 L HA 0.816 5.157 4.340 0.001 0.000 0.288 67 L C 0.335 177.349 176.870 0.240 0.000 1.033 67 L CA 0.488 55.511 54.840 0.306 0.000 0.807 67 L CB 1.717 44.026 42.059 0.416 0.000 1.209 67 L HN 0.871 nan 8.230 nan 0.000 0.423 68 T N 3.110 117.810 114.554 0.243 0.000 2.912 68 T HA 0.743 5.093 4.350 0.001 0.000 0.288 68 T C -0.372 174.489 174.700 0.268 0.000 1.030 68 T CA -0.830 61.396 62.100 0.210 0.000 1.020 68 T CB 1.314 70.271 68.868 0.147 0.000 1.056 68 T HN 0.535 nan 8.240 nan 0.000 0.480 69 L N 1.051 122.399 121.223 0.208 0.000 2.362 69 L HA 0.858 5.199 4.340 0.001 0.000 0.271 69 L C 0.407 177.405 176.870 0.213 0.000 1.002 69 L CA -0.872 54.090 54.840 0.203 0.000 0.818 69 L CB 2.257 44.402 42.059 0.143 0.000 1.298 69 L HN 1.090 nan 8.230 nan 0.000 0.420 70 G N 0.861 109.804 108.800 0.239 0.000 2.720 70 G HA2 0.476 4.437 3.960 0.001 0.000 0.295 70 G HA3 0.476 4.437 3.960 0.001 0.000 0.295 70 G C -1.963 173.080 174.900 0.238 0.000 1.437 70 G CA -0.508 44.740 45.100 0.247 0.000 0.886 70 G HN 0.235 nan 8.290 nan 0.000 0.509 71 F N 1.244 121.260 119.950 0.109 0.000 2.459 71 F HA 0.648 5.175 4.527 0.001 0.000 0.346 71 F C 0.835 176.702 175.800 0.111 0.000 1.128 71 F CA 0.611 58.667 58.000 0.094 0.000 1.268 71 F CB 1.772 40.815 39.000 0.072 0.000 1.161 71 F HN 0.542 nan 8.300 nan 0.000 0.583 75 Y N 0.402 120.629 120.300 -0.121 0.000 2.444 75 Y HA 0.363 4.914 4.550 0.001 0.000 0.249 75 Y C 1.255 177.062 175.900 -0.156 0.000 1.134 75 Y CA 0.714 58.734 58.100 -0.134 0.000 1.261 75 Y CB 1.857 40.224 38.460 -0.155 0.000 1.143 75 Y HN 0.269 nan 8.280 nan 0.000 0.523 76 G N 0.689 109.437 108.800 -0.087 0.000 2.305 76 G HA2 -0.007 3.954 3.960 0.001 0.000 0.287 76 G HA3 -0.007 3.954 3.960 0.001 0.000 0.287 76 G C 0.453 175.243 174.900 -0.183 0.000 1.036 76 G CA 0.433 45.490 45.100 -0.073 0.000 0.887 76 G HN 0.836 nan 8.290 nan 0.000 0.505 77 G N -1.785 106.670 108.800 -0.574 0.000 2.427 77 G HA2 0.562 4.522 3.960 0.001 0.000 0.306 77 G HA3 0.562 4.522 3.960 0.001 0.000 0.306 77 G C -0.510 174.035 174.900 -0.592 0.000 1.280 77 G CA -0.761 44.051 45.100 -0.481 0.000 0.837 77 G HN 0.732 nan 8.290 nan 0.000 0.482 78 L N 0.994 122.090 121.223 -0.212 0.000 2.426 78 L HA 0.467 4.808 4.340 0.001 0.000 0.271 78 L C 1.081 177.859 176.870 -0.153 0.000 1.169 78 L CA -0.378 54.398 54.840 -0.106 0.000 0.836 78 L CB 0.745 42.816 42.059 0.021 0.000 1.112 78 L HN 0.732 nan 8.230 nan 0.000 0.465 79 R N 1.703 122.128 120.500 -0.125 0.000 2.854 79 R HA 0.838 5.179 4.340 0.001 0.000 0.271 79 R C -0.471 175.748 176.300 -0.135 0.000 0.996 79 R CA -0.818 55.156 56.100 -0.210 0.000 0.961 79 R CB 1.655 31.784 30.300 -0.286 0.000 1.182 79 R HN 0.588 nan 8.270 nan 0.000 0.479 80 G N 0.889 109.554 108.800 -0.226 0.000 2.498 80 G HA2 0.664 4.625 3.960 0.001 0.000 0.312 80 G HA3 0.664 4.625 3.960 0.001 0.000 0.312 80 G C -1.526 173.196 174.900 -0.296 0.000 1.230 80 G CA -0.855 44.192 45.100 -0.088 0.000 0.968 80 G HN 0.375 nan 8.290 nan 0.000 0.481 81 F N 0.057 120.037 119.950 0.050 0.000 2.520 81 F HA 0.363 4.890 4.527 0.001 0.000 0.322 81 F C 0.281 176.111 175.800 0.050 0.000 1.103 81 F CA -0.921 57.103 58.000 0.041 0.000 0.926 81 F CB 2.681 41.704 39.000 0.037 0.000 1.154 81 F HN 0.175 nan 8.300 nan 0.000 0.453 82 V N 2.602 122.609 119.914 0.155 0.000 2.341 82 V HA -0.037 4.084 4.120 0.001 0.000 0.248 82 V C 0.431 176.617 176.094 0.153 0.000 1.107 82 V CA 0.271 62.625 62.300 0.090 0.000 1.069 82 V CB 0.237 32.015 31.823 -0.075 0.000 1.177 82 V HN 0.800 nan 8.190 nan 0.000 0.492 83 D N 2.623 123.146 120.400 0.204 0.000 2.194 83 D HA -0.011 4.630 4.640 0.001 0.000 0.204 83 D C 0.393 176.827 176.300 0.223 0.000 0.964 83 D CA 1.063 55.178 54.000 0.192 0.000 0.846 83 D CB 0.452 41.351 40.800 0.166 0.000 0.962 83 D HN 0.577 nan 8.370 nan 0.000 0.490 84 D N -1.664 118.895 120.400 0.265 0.000 2.655 84 D HA 0.292 4.933 4.640 0.001 0.000 0.229 84 D C -1.690 174.747 176.300 0.228 0.000 1.229 84 D CA -0.530 53.668 54.000 0.330 0.000 0.807 84 D CB 1.643 42.714 40.800 0.451 0.000 1.514 84 D HN -0.127 nan 8.370 nan 0.000 0.444 85 F N 2.957 122.816 119.950 -0.151 0.000 2.722 85 F HA 0.537 5.064 4.527 0.000 0.000 0.336 85 F C -2.466 172.994 175.800 -0.567 0.000 1.216 85 F CA -1.203 56.613 58.000 -0.306 0.000 1.065 85 F CB 0.703 39.658 39.000 -0.074 0.000 1.325 85 F HN 0.177 nan 8.300 nan 0.000 0.524 86 F N 6.735 126.192 119.950 -0.821 0.000 2.574 86 F HA 0.774 5.302 4.527 0.001 0.000 0.313 86 F C -2.000 173.483 175.800 -0.528 0.000 1.130 86 F CA -0.885 56.539 58.000 -0.959 0.000 0.936 86 F CB 1.700 40.075 39.000 -1.043 0.000 1.219 86 F HN 0.207 nan 8.300 nan 0.000 0.445 87 V N 6.379 125.583 119.914 -1.182 0.000 2.540 87 V HA 0.499 4.620 4.120 0.001 0.000 0.302 87 V C 0.069 175.417 176.094 -1.243 0.000 1.035 87 V CA -1.011 60.722 62.300 -0.945 0.000 0.873 87 V CB 1.825 33.302 31.823 -0.576 0.000 0.992 87 V HN 0.714 nan 8.190 nan 0.000 0.428 88 R N 4.619 124.556 120.500 -0.938 0.000 2.638 88 R HA 0.035 4.376 4.340 0.001 0.000 0.268 88 R C -1.522 174.580 176.300 -0.331 0.000 1.006 88 R CA -0.872 54.899 56.100 -0.548 0.000 1.088 88 R CB 0.437 30.631 30.300 -0.176 0.000 0.950 88 R HN 0.471 nan 8.270 nan 0.000 0.419 89 P HA -0.231 nan 4.420 nan 0.000 0.216 89 P C 0.486 177.725 177.300 -0.103 0.000 1.157 89 P CA 1.559 64.594 63.100 -0.109 0.000 0.880 89 P CB 0.040 31.727 31.700 -0.023 0.000 0.791 90 N N -0.332 118.322 118.700 -0.076 0.000 2.453 90 N HA -0.070 4.671 4.740 0.001 0.000 0.183 90 N C 1.176 176.638 175.510 -0.080 0.000 1.041 90 N CA 1.498 54.511 53.050 -0.061 0.000 0.900 90 N CB -1.201 37.265 38.487 -0.035 0.000 0.961 90 N HN 0.098 nan 8.380 nan 0.000 0.443 91 A N -0.399 122.351 122.820 -0.117 0.000 2.348 91 A HA 0.248 4.569 4.320 0.001 0.000 0.224 91 A C 0.780 178.278 177.584 -0.144 0.000 1.227 91 A CA -0.499 51.465 52.037 -0.121 0.000 0.885 91 A CB 0.003 18.925 19.000 -0.129 0.000 0.933 91 A HN 0.133 nan 8.150 nan 0.000 0.506 92 R N -1.192 119.212 120.500 -0.160 0.000 2.615 92 R HA 0.434 4.775 4.340 0.001 0.000 0.270 92 R C 1.157 177.385 176.300 -0.120 0.000 1.081 92 R CA 0.634 56.634 56.100 -0.167 0.000 1.154 92 R CB 0.281 30.470 30.300 -0.185 0.000 1.063 92 R HN 0.563 nan 8.270 nan 0.000 0.519 93 G N 0.972 109.702 108.800 -0.116 0.000 2.143 93 G HA2 -0.318 3.643 3.960 0.001 0.000 0.248 93 G HA3 -0.318 3.643 3.960 0.001 0.000 0.248 93 G C 0.353 175.208 174.900 -0.076 0.000 0.991 93 G CA 0.505 45.552 45.100 -0.088 0.000 0.689 93 G HN 0.615 nan 8.290 nan 0.000 0.522 94 K N -0.669 119.683 120.400 -0.081 0.000 2.402 94 K HA 0.449 4.769 4.320 0.001 0.000 0.204 94 K C 1.742 178.300 176.600 -0.069 0.000 1.056 94 K CA 0.285 56.530 56.287 -0.071 0.000 1.069 94 K CB 0.927 33.385 32.500 -0.070 0.000 0.888 94 K HN 1.211 nan 8.250 nan 0.000 0.546 95 G N 1.542 110.300 108.800 -0.070 0.000 2.176 95 G HA2 -0.282 3.678 3.960 0.001 0.000 0.253 95 G HA3 -0.282 3.678 3.960 0.001 0.000 0.253 95 G C 0.761 175.626 174.900 -0.057 0.000 0.979 95 G CA 0.120 45.182 45.100 -0.062 0.000 0.641 95 G HN 0.199 nan 8.290 nan 0.000 0.530 96 L N 0.448 121.634 121.223 -0.061 0.000 2.093 96 L HA 0.102 4.442 4.340 0.001 0.000 0.208 96 L C 3.079 179.950 176.870 0.001 0.000 1.085 96 L CA 1.735 56.548 54.840 -0.045 0.000 0.755 96 L CB -0.669 41.354 42.059 -0.059 0.000 0.904 96 L HN 0.344 nan 8.230 nan 0.000 0.435 97 G N -0.364 108.444 108.800 0.014 0.000 2.418 97 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 97 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 97 G C 1.779 176.765 174.900 0.144 0.000 1.158 97 G CA 0.803 46.021 45.100 0.197 0.000 0.771 97 G HN 0.457 nan 8.290 nan 0.000 0.545 98 A N 1.201 124.039 122.820 0.031 0.000 1.902 98 A HA 0.243 4.563 4.320 0.001 0.000 0.217 98 A C 2.824 180.386 177.584 -0.036 0.000 1.181 98 A CA 2.325 54.362 52.037 -0.000 0.000 0.623 98 A CB -0.813 18.176 19.000 -0.019 0.000 0.818 98 A HN 0.795 nan 8.150 nan 0.000 0.443 99 A N -0.153 122.637 122.820 -0.050 0.000 1.902 99 A HA 0.159 4.479 4.320 0.001 0.000 0.217 99 A C 2.516 180.027 177.584 -0.123 0.000 1.181 99 A CA 2.117 54.105 52.037 -0.082 0.000 0.623 99 A CB -1.044 17.907 19.000 -0.082 0.000 0.818 99 A HN 1.072 nan 8.150 nan 0.000 0.443 100 A N -0.221 122.533 122.820 -0.111 0.000 1.908 100 A HA -0.074 4.246 4.320 0.001 0.000 0.218 100 A C 2.174 179.557 177.584 -0.334 0.000 1.181 100 A CA 1.576 53.488 52.037 -0.208 0.000 0.627 100 A CB -0.637 18.293 19.000 -0.117 0.000 0.818 100 A HN 0.478 nan 8.150 nan 0.000 0.445 101 L N -0.866 120.194 121.223 -0.272 0.000 2.093 101 L HA -0.206 4.134 4.340 0.001 0.000 0.208 101 L C 2.861 179.637 176.870 -0.157 0.000 1.085 101 L CA 1.061 55.779 54.840 -0.204 0.000 0.755 101 L CB -0.481 41.566 42.059 -0.020 0.000 0.904 101 L HN 0.365 nan 8.230 nan 0.000 0.435 102 Q N -0.482 119.234 119.800 -0.141 0.000 2.124 102 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 102 Q C 2.274 178.159 176.000 -0.193 0.000 0.977 102 Q CA 1.886 57.610 55.803 -0.132 0.000 0.850 102 Q CB -0.604 28.079 28.738 -0.091 0.000 0.901 102 Q HN 0.466 nan 8.270 nan 0.000 0.429 103 T N 0.873 115.254 114.554 -0.287 0.000 2.746 103 T HA -0.082 4.269 4.350 0.001 0.000 0.267 103 T C 2.081 176.410 174.700 -0.619 0.000 1.039 103 T CA 1.291 63.135 62.100 -0.428 0.000 1.142 103 T CB -0.197 68.322 68.868 -0.582 0.000 0.866 103 T HN 0.036 nan 8.240 nan 0.000 0.444 104 V N 1.455 120.951 119.914 -0.697 0.000 2.343 104 V HA -0.163 3.958 4.120 0.001 0.000 0.247 104 V C 2.475 178.418 176.094 -0.253 0.000 1.051 104 V CA 1.691 63.622 62.300 -0.614 0.000 1.036 104 V CB -0.516 31.063 31.823 -0.406 0.000 0.654 104 V HN 0.428 nan 8.190 nan 0.000 0.451 105 K N -0.083 120.203 120.400 -0.191 0.000 2.057 105 K HA -0.284 4.037 4.320 0.001 0.000 0.207 105 K C 2.281 178.819 176.600 -0.104 0.000 1.049 105 K CA 1.885 58.094 56.287 -0.131 0.000 0.931 105 K CB -0.144 32.270 32.500 -0.144 0.000 0.714 105 K HN 0.391 nan 8.250 nan 0.000 0.440 106 Q N 0.146 119.881 119.800 -0.109 0.000 2.084 106 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 106 Q C 1.854 177.849 176.000 -0.009 0.000 0.978 106 Q CA 2.207 57.977 55.803 -0.056 0.000 0.844 106 Q CB -0.760 27.950 28.738 -0.046 0.000 0.898 106 Q HN 0.432 nan 8.270 nan 0.000 0.426 107 G N -0.409 108.391 108.800 0.000 0.000 2.440 107 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 107 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 107 G C 1.610 176.576 174.900 0.110 0.000 1.154 107 G CA 1.016 46.202 45.100 0.143 0.000 0.767 107 G HN 0.499 nan 8.290 nan 0.000 0.552 108 C N 0.132 119.463 119.300 0.052 0.000 2.413 108 C HA -0.097 4.363 4.460 0.001 0.000 0.276 108 C C 3.176 178.165 174.990 -0.001 0.000 1.236 108 C CA 0.876 59.908 59.018 0.022 0.000 1.735 108 C CB -1.222 26.501 27.740 -0.028 0.000 2.031 108 C HN 0.609 nan 8.230 nan 0.000 0.474 109 C N 0.491 119.780 119.300 -0.019 0.000 2.429 109 C HA -0.119 4.342 4.460 0.001 0.000 0.277 109 C C 2.249 177.240 174.990 0.002 0.000 1.262 109 C CA 1.130 60.134 59.018 -0.022 0.000 1.733 109 C CB -1.379 26.342 27.740 -0.033 0.000 2.010 109 C HN 0.594 nan 8.230 nan 0.000 0.483 110 D N 0.748 121.161 120.400 0.023 0.000 2.218 110 D HA -0.061 4.580 4.640 0.001 0.000 0.204 110 D C 1.740 178.064 176.300 0.041 0.000 0.976 110 D CA 1.037 55.059 54.000 0.037 0.000 0.853 110 D CB -0.293 40.542 40.800 0.059 0.000 0.939 110 D HN 0.478 nan 8.370 nan 0.000 0.481 111 L N -0.798 120.453 121.223 0.046 0.000 2.592 111 L HA 0.204 4.544 4.340 0.001 0.000 0.227 111 L C 1.371 178.260 176.870 0.031 0.000 1.127 111 L CA 0.221 55.090 54.840 0.048 0.000 0.884 111 L CB 0.099 42.197 42.059 0.066 0.000 1.065 111 L HN 0.069 nan 8.230 nan 0.000 0.457 112 G N 0.531 109.339 108.800 0.015 0.000 2.160 112 G HA2 -0.255 3.706 3.960 0.001 0.000 0.251 112 G HA3 -0.255 3.706 3.960 0.001 0.000 0.251 112 G C 0.271 175.160 174.900 -0.018 0.000 1.008 112 G CA 0.134 45.235 45.100 0.002 0.000 0.724 112 G HN 0.117 nan 8.290 nan 0.000 0.514 113 V N 1.074 120.971 119.914 -0.028 0.000 2.655 113 V HA 0.202 4.323 4.120 0.001 0.000 0.300 113 V C 1.725 177.739 176.094 -0.134 0.000 1.044 113 V CA 0.117 62.375 62.300 -0.069 0.000 1.095 113 V CB 1.222 33.015 31.823 -0.051 0.000 0.952 113 V HN 0.384 nan 8.190 nan 0.000 0.485 114 R N 2.830 123.204 120.500 -0.210 0.000 2.254 114 R HA 0.479 4.819 4.340 0.001 0.000 0.195 114 R C 0.332 176.295 176.300 -0.562 0.000 0.957 114 R CA 0.734 56.656 56.100 -0.296 0.000 1.024 114 R CB 0.189 30.353 30.300 -0.227 0.000 0.952 114 R HN 0.763 nan 8.270 nan 0.000 0.484 115 A N 0.649 123.136 122.820 -0.555 0.000 2.608 115 A HA 0.576 4.897 4.320 0.001 0.000 0.292 115 A C -1.989 175.365 177.584 -0.383 0.000 1.066 115 A CA -0.694 50.991 52.037 -0.587 0.000 0.676 115 A CB 1.387 19.795 19.000 -0.986 0.000 1.277 115 A HN 0.059 nan 8.150 nan 0.000 0.413 116 L N 1.413 122.460 121.223 -0.293 0.000 2.406 116 L HA 0.790 5.131 4.340 0.001 0.000 0.272 116 L C -1.414 175.436 176.870 -0.034 0.000 0.980 116 L CA -0.226 54.514 54.840 -0.167 0.000 0.831 116 L CB 1.282 43.290 42.059 -0.085 0.000 1.253 116 L HN 0.693 nan 8.230 nan 0.000 0.406 117 L N 4.898 126.032 121.223 -0.148 0.000 2.303 117 L HA 0.863 5.204 4.340 0.001 0.000 0.266 117 L C -0.959 175.869 176.870 -0.070 0.000 1.011 117 L CA -1.269 53.512 54.840 -0.099 0.000 0.818 117 L CB 2.184 44.042 42.059 -0.336 0.000 1.326 117 L HN 0.425 nan 8.230 nan 0.000 0.435 118 V N 0.691 120.516 119.914 -0.149 0.000 2.851 118 V HA 0.332 4.453 4.120 0.001 0.000 0.307 118 V C -1.012 174.970 176.094 -0.187 0.000 1.129 118 V CA -0.338 61.795 62.300 -0.279 0.000 0.932 118 V CB 2.501 33.801 31.823 -0.872 0.000 1.024 118 V HN 0.811 nan 8.190 nan 0.000 0.426 119 E N 3.508 123.671 120.200 -0.063 0.000 2.283 119 E HA 0.610 4.960 4.350 0.001 0.000 0.278 119 E C -0.298 176.269 176.600 -0.055 0.000 1.027 119 E CA -0.171 56.214 56.400 -0.024 0.000 0.843 119 E CB 1.704 31.426 29.700 0.038 0.000 1.062 119 E HN 0.905 nan 8.360 nan 0.000 0.401 130 V N 1.119 120.986 119.914 -0.079 0.000 2.343 130 V HA -0.118 4.003 4.120 0.001 0.000 0.247 130 V C 2.309 178.404 176.094 0.003 0.000 1.051 130 V CA 2.079 64.322 62.300 -0.097 0.000 1.036 130 V CB -0.921 30.771 31.823 -0.218 0.000 0.654 130 V HN 0.485 nan 8.190 nan 0.000 0.451 131 Y N -0.002 120.360 120.300 0.102 0.000 2.181 131 Y HA -0.239 4.312 4.550 0.001 0.000 0.288 131 Y C 3.003 179.058 175.900 0.258 0.000 1.146 131 Y CA 1.482 59.673 58.100 0.151 0.000 1.164 131 Y CB -0.352 38.097 38.460 -0.018 0.000 0.982 131 Y HN 0.228 nan 8.280 nan 0.000 0.515 132 S N 0.417 116.297 115.700 0.299 0.000 2.370 132 S HA -0.207 4.264 4.470 0.001 0.000 0.226 132 S C 1.989 176.676 174.600 0.145 0.000 1.033 132 S CA 1.337 59.658 58.200 0.201 0.000 1.011 132 S CB -0.215 63.060 63.200 0.126 0.000 0.852 132 S HN 0.372 nan 8.310 nan 0.000 0.457 133 R N 0.301 120.869 120.500 0.114 0.000 2.235 133 R HA 0.126 4.466 4.340 0.001 0.000 0.213 133 R C 2.003 178.343 176.300 0.067 0.000 1.059 133 R CA 0.870 57.009 56.100 0.065 0.000 0.997 133 R CB -0.252 30.069 30.300 0.036 0.000 0.884 133 R HN 0.451 nan 8.270 nan 0.000 0.462 134 A N -0.180 122.726 122.820 0.145 0.000 2.251 134 A HA 0.261 4.582 4.320 0.001 0.000 0.209 134 A C 1.288 178.847 177.584 -0.043 0.000 1.187 134 A CA 0.673 52.783 52.037 0.120 0.000 0.823 134 A CB 0.170 19.363 19.000 0.321 0.000 0.846 134 A HN 0.394 nan 8.150 nan 0.000 0.486 135 G N -1.785 107.001 108.800 -0.022 0.000 2.159 135 G HA2 -0.223 3.737 3.960 0.001 0.000 0.227 135 G HA3 -0.223 3.737 3.960 0.001 0.000 0.227 135 G C -0.084 174.689 174.900 -0.212 0.000 0.986 135 G CA -0.092 44.920 45.100 -0.147 0.000 0.651 135 G HN 0.323 nan 8.290 nan 0.000 0.523 136 F N 1.834 121.798 119.950 0.024 0.000 2.445 136 F HA 0.596 5.124 4.527 0.001 0.000 0.359 136 F C 0.885 176.695 175.800 0.016 0.000 1.101 136 F CA -0.100 57.903 58.000 0.006 0.000 1.177 136 F CB 0.866 39.870 39.000 0.007 0.000 1.110 136 F HN 0.111 nan 8.300 nan 0.000 0.522 137 E N 1.056 121.343 120.200 0.144 0.000 2.336 137 E HA 0.219 4.569 4.350 0.001 0.000 0.267 137 E C -1.007 175.642 176.600 0.082 0.000 0.906 137 E CA -1.193 55.265 56.400 0.096 0.000 0.781 137 E CB 1.772 31.501 29.700 0.049 0.000 1.261 137 E HN 0.525 nan 8.360 nan 0.000 0.436 138 E N 0.663 120.901 120.200 0.063 0.000 2.465 138 E HA -0.053 4.297 4.350 0.001 0.000 0.260 138 E C 0.470 177.095 176.600 0.042 0.000 0.980 138 E CA 0.214 56.643 56.400 0.049 0.000 0.927 138 E CB 0.542 30.267 29.700 0.041 0.000 0.934 138 E HN 0.574 nan 8.360 nan 0.000 0.459 139 S N 3.096 118.820 115.700 0.040 0.000 2.478 139 S HA 0.103 4.574 4.470 0.001 0.000 0.222 139 S C 1.543 176.162 174.600 0.031 0.000 1.008 139 S CA 0.301 58.523 58.200 0.038 0.000 0.928 139 S CB 0.191 63.416 63.200 0.043 0.000 0.781 139 S HN 0.956 nan 8.310 nan 0.000 0.518 140 G N 1.311 110.128 108.800 0.030 0.000 2.143 140 G HA2 -0.254 3.707 3.960 0.001 0.000 0.249 140 G HA3 -0.254 3.707 3.960 0.001 0.000 0.249 140 G C 0.165 175.080 174.900 0.025 0.000 0.981 140 G CA 0.279 45.394 45.100 0.025 0.000 0.665 140 G HN 0.624 nan 8.290 nan 0.000 0.528 144 L N 3.798 125.037 121.223 0.026 0.000 2.322 144 L HA 1.077 5.418 4.340 0.001 0.000 0.269 144 L C 0.476 177.355 176.870 0.015 0.000 1.012 144 L CA -0.434 54.417 54.840 0.019 0.000 0.815 144 L CB 1.972 44.041 42.059 0.017 0.000 1.295 144 L HN 0.782 nan 8.230 nan 0.000 0.438 145 G N 0.728 109.533 108.800 0.009 0.000 2.576 145 G HA2 0.589 4.550 3.960 0.001 0.000 0.290 145 G HA3 0.589 4.550 3.960 0.001 0.000 0.290 145 G C -2.212 172.687 174.900 -0.001 0.000 1.442 145 G CA -0.474 44.627 45.100 0.003 0.000 0.792 145 G HN 0.594 nan 8.290 nan 0.000 0.491 146 Q N -0.571 119.225 119.800 -0.006 0.000 2.309 146 Q HA 0.720 5.061 4.340 0.001 0.000 0.273 146 Q C -0.687 175.303 176.000 -0.016 0.000 1.040 146 Q CA -1.088 54.709 55.803 -0.010 0.000 0.834 146 Q CB 2.255 30.989 28.738 -0.008 0.000 1.345 146 Q HN 1.179 nan 8.270 nan 0.000 0.414 147 A N 2.913 125.720 122.820 -0.021 0.000 2.388 147 A HA 0.472 4.793 4.320 0.001 0.000 0.257 147 A C 0.249 177.817 177.584 -0.027 0.000 1.095 147 A CA -0.583 51.437 52.037 -0.028 0.000 0.791 147 A CB 0.159 19.137 19.000 -0.036 0.000 1.029 147 A HN 0.864 nan 8.150 nan 0.000 0.489 148 L N 0.833 122.039 121.223 -0.028 0.000 2.693 148 L HA 0.445 4.786 4.340 0.001 0.000 0.235 148 L C 0.769 177.620 176.870 -0.031 0.000 1.127 148 L CA 0.671 55.495 54.840 -0.026 0.000 0.914 148 L CB -0.055 41.991 42.059 -0.022 0.000 1.193 148 L HN 0.805 nan 8.230 nan 0.000 0.502 149 A N -0.467 122.329 122.820 -0.039 0.000 2.610 149 A HA 0.734 5.054 4.320 0.001 0.000 0.291 149 A C -2.723 174.824 177.584 -0.063 0.000 1.086 149 A CA -0.916 51.093 52.037 -0.047 0.000 0.677 149 A CB 0.396 19.370 19.000 -0.044 0.000 1.278 149 A HN -0.146 nan 8.150 nan 0.000 0.414 150 P HA 0.395 nan 4.420 nan 0.000 0.271 150 P C -2.308 174.917 177.300 -0.125 0.000 1.218 150 P CA -0.547 62.485 63.100 -0.114 0.000 0.780 150 P CB -0.169 31.459 31.700 -0.120 0.000 0.901 151 P HA 0.123 nan 4.420 nan 0.000 0.273 151 P C 0.909 178.119 177.300 -0.150 0.000 1.250 151 P CA -0.272 62.746 63.100 -0.136 0.000 0.793 151 P CB 0.927 32.541 31.700 -0.143 0.000 1.011 152 I N 0.537 121.095 120.570 -0.020 0.000 2.454 152 I HA -0.227 3.943 4.170 0.001 0.000 0.254 152 I C 1.783 177.882 176.117 -0.030 0.000 1.156 152 I CA 1.072 62.350 61.300 -0.036 0.000 1.433 152 I CB -0.240 37.727 38.000 -0.055 0.000 1.082 152 I HN 0.389 nan 8.210 nan 0.000 0.432 153 H N -0.195 118.834 119.070 -0.069 0.000 2.555 153 H HA 0.316 4.873 4.556 0.001 0.000 0.283 153 H C -0.035 175.262 175.328 -0.052 0.000 1.037 153 H CA -0.170 55.850 56.048 -0.047 0.000 1.169 153 H CB -0.452 29.349 29.762 0.066 0.000 1.375 153 H HN 0.441 nan 8.280 nan 0.000 0.582 154 E N 0.000 120.040 120.200 -0.267 0.000 2.725 154 E HA 0.000 4.351 4.350 0.001 0.000 0.291 154 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 154 E CB 0.000 29.526 29.700 -0.289 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440