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 1fbx_1_F DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 S N 1.481 117.187 115.700 0.010 0.000 5.776 2 S HA 0.354 4.824 4.470 0.000 0.000 0.126 2 S C -0.866 173.742 174.600 0.013 0.000 1.108 2 S CA 0.082 58.290 58.200 0.012 0.000 1.418 2 S CB -0.108 63.096 63.200 0.006 0.000 2.040 2 S HN 0.261 nan 8.310 nan 0.000 0.591 3 L N 2.116 123.338 121.223 -0.001 0.000 2.283 3 L HA 0.722 5.062 4.340 0.000 0.000 0.259 3 L C -0.334 176.520 176.870 -0.026 0.000 1.027 3 L CA -0.760 54.073 54.840 -0.011 0.000 0.828 3 L CB 2.121 44.156 42.059 -0.040 0.000 1.380 3 L HN 0.546 nan 8.230 nan 0.000 0.425 4 S N -0.854 114.820 115.700 -0.044 0.000 2.681 4 S HA 0.415 4.885 4.470 0.000 0.000 0.299 4 S C 0.538 175.081 174.600 -0.096 0.000 1.113 4 S CA -0.772 57.398 58.200 -0.051 0.000 1.013 4 S CB 2.100 65.282 63.200 -0.029 0.000 1.076 4 S HN 0.631 nan 8.310 nan 0.000 0.534 5 K N 0.863 121.218 120.400 -0.074 0.000 2.000 5 K HA -0.197 4.123 4.320 0.000 0.000 0.218 5 K C 1.970 178.485 176.600 -0.141 0.000 1.053 5 K CA 2.336 58.572 56.287 -0.085 0.000 0.946 5 K CB -0.465 32.004 32.500 -0.052 0.000 0.723 5 K HN 0.671 nan 8.250 nan 0.000 0.446 6 E N 0.508 120.617 120.200 -0.151 0.000 2.033 6 E HA -0.233 4.117 4.350 0.000 0.000 0.199 6 E C 1.953 178.221 176.600 -0.553 0.000 1.011 6 E CA 1.669 57.923 56.400 -0.243 0.000 0.815 6 E CB -0.507 29.123 29.700 -0.117 0.000 0.755 6 E HN 0.389 nan 8.360 nan 0.000 0.451 7 A N 1.041 123.409 122.820 -0.754 0.000 1.927 7 A HA -0.269 4.051 4.320 0.000 0.000 0.220 7 A C 2.392 179.685 177.584 -0.484 0.000 1.185 7 A CA 2.685 54.189 52.037 -0.888 0.000 0.639 7 A CB -1.158 17.612 19.000 -0.384 0.000 0.820 7 A HN 0.313 nan 8.150 nan 0.000 0.451 8 A N -0.551 122.083 122.820 -0.309 0.000 1.858 8 A HA -0.056 4.264 4.320 0.000 0.000 0.216 8 A C 2.234 179.708 177.584 -0.183 0.000 1.190 8 A CA 1.560 53.471 52.037 -0.210 0.000 0.617 8 A CB -0.658 18.261 19.000 -0.135 0.000 0.827 8 A HN 0.487 nan 8.150 nan 0.000 0.443 9 L N -0.472 120.649 121.223 -0.169 0.000 2.017 9 L HA -0.184 4.156 4.340 0.000 0.000 0.208 9 L C 2.612 179.417 176.870 -0.108 0.000 1.073 9 L CA 1.369 56.137 54.840 -0.120 0.000 0.745 9 L CB -0.624 41.380 42.059 -0.092 0.000 0.894 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 V N -0.535 119.307 119.914 -0.121 0.000 2.287 10 V HA -0.361 3.759 4.120 0.000 0.000 0.248 10 V C 2.483 178.612 176.094 0.059 0.000 1.053 10 V CA 2.301 64.612 62.300 0.020 0.000 1.027 10 V CB -0.832 31.052 31.823 0.102 0.000 0.646 10 V HN 0.535 nan 8.190 nan 0.000 0.447 11 H N 0.420 119.350 119.070 -0.233 0.000 2.353 11 H HA -0.152 4.404 4.556 0.000 0.000 0.300 11 H C 2.253 177.486 175.328 -0.159 0.000 1.090 11 H CA 2.274 58.105 56.048 -0.362 0.000 1.327 11 H CB -0.112 29.068 29.762 -0.970 0.000 1.383 11 H HN 0.533 nan 8.280 nan 0.000 0.508 12 E N -0.011 119.997 120.200 -0.319 0.000 2.023 12 E HA -0.214 4.136 4.350 0.000 0.000 0.196 12 E C 2.442 178.925 176.600 -0.195 0.000 1.003 12 E CA 0.942 57.172 56.400 -0.285 0.000 0.809 12 E CB -0.324 29.279 29.700 -0.161 0.000 0.755 12 E HN 0.593 nan 8.360 nan 0.000 0.449 13 A N 1.377 124.130 122.820 -0.113 0.000 1.903 13 A HA -0.237 4.083 4.320 0.000 0.000 0.219 13 A C 2.237 179.786 177.584 -0.058 0.000 1.191 13 A CA 1.552 53.550 52.037 -0.064 0.000 0.638 13 A CB -0.885 18.098 19.000 -0.028 0.000 0.823 13 A HN 0.175 nan 8.150 nan 0.000 0.451 14 L N -0.613 120.585 121.223 -0.043 0.000 2.093 14 L HA -0.149 4.191 4.340 0.000 0.000 0.208 14 L C 2.481 179.321 176.870 -0.050 0.000 1.085 14 L CA 1.071 55.906 54.840 -0.009 0.000 0.755 14 L CB -0.506 41.619 42.059 0.111 0.000 0.904 14 L HN 0.289 nan 8.230 nan 0.000 0.435 15 V N -0.127 119.701 119.914 -0.144 0.000 2.427 15 V HA -0.222 3.898 4.120 0.000 0.000 0.248 15 V C 2.765 178.808 176.094 -0.084 0.000 1.051 15 V CA 1.535 63.755 62.300 -0.133 0.000 1.048 15 V CB -1.002 30.681 31.823 -0.233 0.000 0.666 15 V HN 0.443 nan 8.190 nan 0.000 0.456 16 A N 0.687 123.454 122.820 -0.088 0.000 1.851 16 A HA -0.253 4.067 4.320 0.000 0.000 0.216 16 A C 2.283 179.843 177.584 -0.040 0.000 1.195 16 A CA 2.167 54.168 52.037 -0.060 0.000 0.622 16 A CB -0.521 18.444 19.000 -0.058 0.000 0.831 16 A HN 0.446 nan 8.150 nan 0.000 0.444 17 R N -1.034 119.444 120.500 -0.036 0.000 2.316 17 R HA 0.198 4.538 4.340 0.000 0.000 0.202 17 R C 1.226 177.515 176.300 -0.018 0.000 1.029 17 R CA 0.726 56.812 56.100 -0.025 0.000 1.018 17 R CB -0.668 29.617 30.300 -0.024 0.000 0.888 17 R HN 0.920 nan 8.270 nan 0.000 0.471 18 G N 0.353 109.142 108.800 -0.019 0.000 2.272 18 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 18 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 18 G C 0.246 175.147 174.900 0.003 0.000 1.067 18 G CA 0.223 45.318 45.100 -0.008 0.000 0.902 18 G HN 0.373 nan 8.290 nan 0.000 0.500 19 L N -1.006 120.221 121.223 0.007 0.000 2.906 19 L HA 0.302 4.642 4.340 0.000 0.000 0.255 19 L C 1.066 177.968 176.870 0.053 0.000 1.166 19 L CA -0.522 54.328 54.840 0.016 0.000 0.977 19 L CB 0.258 42.314 42.059 -0.006 0.000 1.313 19 L HN 0.122 nan 8.230 nan 0.000 0.549 20 E N 1.253 121.498 120.200 0.076 0.000 2.404 20 E HA 0.082 4.432 4.350 0.000 0.000 0.261 20 E C -0.099 176.575 176.600 0.123 0.000 1.074 20 E CA 0.173 56.663 56.400 0.151 0.000 0.917 20 E CB 0.915 30.716 29.700 0.169 0.000 0.965 20 E HN -0.036 nan 8.360 nan 0.000 0.433 21 T N 4.977 119.620 114.554 0.148 0.000 2.928 21 T HA 0.121 4.471 4.350 0.000 0.000 0.305 21 T C -2.204 172.534 174.700 0.064 0.000 1.035 21 T CA -0.896 61.251 62.100 0.078 0.000 1.145 21 T CB 0.193 69.091 68.868 0.050 0.000 0.963 21 T HN 0.181 nan 8.240 nan 0.000 0.545 22 P HA 0.184 nan 4.420 nan 0.000 0.258 22 P C -1.067 176.245 177.300 0.019 0.000 1.214 22 P CA -0.094 63.021 63.100 0.025 0.000 0.872 22 P CB 0.015 31.722 31.700 0.011 0.000 0.890 23 L N 4.245 125.491 121.223 0.039 0.000 2.362 23 L HA 0.470 4.810 4.340 0.000 0.000 0.271 23 L C 0.598 177.484 176.870 0.028 0.000 1.002 23 L CA -0.552 54.307 54.840 0.032 0.000 0.818 23 L CB 1.888 43.982 42.059 0.058 0.000 1.298 23 L HN 0.168 nan 8.230 nan 0.000 0.420 24 R N 2.498 123.004 120.500 0.010 0.000 2.368 24 R HA 0.544 4.884 4.340 0.000 0.000 0.302 24 R C -2.177 174.123 176.300 0.001 0.000 1.002 24 R CA -1.652 54.451 56.100 0.004 0.000 0.929 24 R CB 0.690 30.985 30.300 -0.009 0.000 1.073 24 R HN 0.383 nan 8.270 nan 0.000 0.464 25 P HA -0.006 nan 4.420 nan 0.000 0.264 25 P C -1.952 175.331 177.300 -0.027 0.000 1.183 25 P CA -0.805 62.295 63.100 -0.000 0.000 0.763 25 P CB 0.337 32.040 31.700 0.004 0.000 0.807 26 P HA -0.262 nan 4.420 nan 0.000 0.219 26 P C 0.665 177.879 177.300 -0.144 0.000 1.161 26 P CA 1.567 64.622 63.100 -0.076 0.000 0.909 26 P CB 0.077 31.746 31.700 -0.051 0.000 0.793 27 V N -5.080 114.773 119.914 -0.102 0.000 0.586 27 V HA -0.202 3.918 4.120 0.000 0.000 0.092 27 V C 0.007 176.079 176.094 -0.038 0.000 1.842 27 V CA 1.326 63.571 62.300 -0.093 0.000 3.405 27 V CB -1.672 30.051 31.823 -0.167 0.000 0.694 27 V HN 0.441 nan 8.190 nan 0.000 0.717 28 H N 1.148 120.230 119.070 0.021 0.000 2.569 28 H HA 0.749 5.305 4.556 0.000 0.000 0.357 28 H C -0.408 174.933 175.328 0.022 0.000 1.153 28 H CA -0.734 55.326 56.048 0.020 0.000 1.193 28 H CB 0.758 30.532 29.762 0.019 0.000 1.602 28 H HN 0.504 nan 8.280 nan 0.000 0.523 29 E N 2.712 123.042 120.200 0.217 0.000 1.954 29 E HA -0.046 4.304 4.350 0.000 0.000 0.272 29 E C -0.393 176.331 176.600 0.207 0.000 1.170 29 E CA 0.015 56.506 56.400 0.152 0.000 1.101 29 E CB -0.155 29.600 29.700 0.092 0.000 1.076 29 E HN 0.519 nan 8.360 nan 0.000 0.449 30 M N 2.916 122.666 119.600 0.251 0.000 2.105 30 M HA 0.066 4.546 4.480 0.000 0.000 0.350 30 M C -0.028 176.344 176.300 0.120 0.000 1.308 30 M CA -0.585 54.851 55.300 0.227 0.000 1.108 30 M CB 0.544 33.316 32.600 0.287 0.000 1.622 30 M HN 0.093 nan 8.290 nan 0.000 0.468 31 D N 3.256 123.711 120.400 0.092 0.000 2.505 31 D HA -0.128 4.512 4.640 0.000 0.000 0.229 31 D C 0.395 176.737 176.300 0.070 0.000 1.215 31 D CA 0.742 54.783 54.000 0.067 0.000 0.880 31 D CB 0.700 41.532 40.800 0.053 0.000 1.228 31 D HN 0.742 nan 8.370 nan 0.000 0.497 32 N N 0.868 119.605 118.700 0.061 0.000 2.395 32 N HA -0.031 4.709 4.740 0.000 0.000 0.175 32 N C 1.012 176.563 175.510 0.068 0.000 1.029 32 N CA 0.534 53.622 53.050 0.064 0.000 0.897 32 N CB 0.162 38.683 38.487 0.056 0.000 0.991 32 N HN 0.446 nan 8.380 nan 0.000 0.441 33 E N -1.218 119.019 120.200 0.061 0.000 2.285 33 E HA 0.028 4.378 4.350 0.000 0.000 0.194 33 E C 1.312 177.949 176.600 0.062 0.000 0.997 33 E CA 0.782 57.220 56.400 0.064 0.000 0.845 33 E CB 0.143 29.874 29.700 0.052 0.000 0.782 33 E HN 0.203 nan 8.360 nan 0.000 0.491 34 T N 0.436 115.026 114.554 0.060 0.000 2.851 34 T HA -0.034 4.316 4.350 0.000 0.000 0.262 34 T C 1.717 176.462 174.700 0.076 0.000 1.043 34 T CA 0.708 62.843 62.100 0.059 0.000 1.140 34 T CB 0.006 68.911 68.868 0.061 0.000 0.872 34 T HN 0.091 nan 8.240 nan 0.000 0.446 35 R N 1.173 121.725 120.500 0.088 0.000 2.081 35 R HA 0.011 4.351 4.340 0.000 0.000 0.235 35 R C 2.496 178.860 176.300 0.107 0.000 1.131 35 R CA 1.026 57.187 56.100 0.102 0.000 0.960 35 R CB -0.140 30.220 30.300 0.100 0.000 0.856 35 R HN 0.364 nan 8.270 nan 0.000 0.436 36 K N 0.569 121.029 120.400 0.100 0.000 2.057 36 K HA -0.089 4.231 4.320 0.000 0.000 0.207 36 K C 2.303 178.968 176.600 0.108 0.000 1.049 36 K CA 1.789 58.141 56.287 0.107 0.000 0.931 36 K CB -0.110 32.455 32.500 0.109 0.000 0.714 36 K HN 0.207 nan 8.250 nan 0.000 0.440 37 S N 1.238 116.989 115.700 0.085 0.000 2.414 37 S HA -0.028 4.442 4.470 0.000 0.000 0.227 37 S C 2.089 176.714 174.600 0.043 0.000 1.022 37 S CA 0.485 58.718 58.200 0.055 0.000 0.958 37 S CB -0.428 62.783 63.200 0.020 0.000 0.797 37 S HN 0.147 nan 8.310 nan 0.000 0.493 38 L N 0.651 121.912 121.223 0.063 0.000 2.056 38 L HA 0.049 4.389 4.340 0.000 0.000 0.207 38 L C 2.570 179.515 176.870 0.125 0.000 1.078 38 L CA 1.174 56.054 54.840 0.067 0.000 0.749 38 L CB -0.455 41.671 42.059 0.112 0.000 0.901 38 L HN 0.307 nan 8.230 nan 0.000 0.433 39 I N -0.317 120.344 120.570 0.152 0.000 2.202 39 I HA -0.279 3.891 4.170 0.000 0.000 0.242 39 I C 2.737 178.919 176.117 0.107 0.000 1.091 39 I CA 1.148 62.551 61.300 0.171 0.000 1.368 39 I CB -0.378 37.711 38.000 0.149 0.000 1.058 39 I HN 0.198 nan 8.210 nan 0.000 0.410 40 A N 0.861 123.723 122.820 0.071 0.000 2.024 40 A HA -0.149 4.171 4.320 0.000 0.000 0.220 40 A C 2.341 179.938 177.584 0.021 0.000 1.164 40 A CA 1.870 53.934 52.037 0.046 0.000 0.643 40 A CB -1.354 17.692 19.000 0.076 0.000 0.806 40 A HN 0.494 nan 8.150 nan 0.000 0.451 41 G N -0.956 107.843 108.800 -0.002 0.000 2.524 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 41 G C 1.435 176.286 174.900 -0.082 0.000 1.239 41 G CA 1.015 46.063 45.100 -0.087 0.000 0.798 41 G HN 0.678 nan 8.290 nan 0.000 0.557 42 H N -0.466 118.614 119.070 0.017 0.000 2.457 42 H HA -0.015 4.541 4.556 0.000 0.000 0.297 42 H C 2.660 177.993 175.328 0.008 0.000 1.092 42 H CA 1.229 57.286 56.048 0.015 0.000 1.309 42 H CB -0.062 29.715 29.762 0.024 0.000 1.382 42 H HN 0.182 nan 8.280 nan 0.000 0.535 43 M N 0.063 119.726 119.600 0.105 0.000 2.156 43 M HA -0.092 4.388 4.480 0.000 0.000 0.264 43 M C 2.271 178.588 176.300 0.028 0.000 1.067 43 M CA 1.058 56.385 55.300 0.045 0.000 1.131 43 M CB -0.944 31.651 32.600 -0.007 0.000 1.368 43 M HN 0.100 nan 8.290 nan 0.000 0.416 44 T N 0.603 115.166 114.554 0.016 0.000 2.720 44 T HA -0.157 4.193 4.350 0.000 0.000 0.268 44 T C 1.714 176.419 174.700 0.008 0.000 1.037 44 T CA 1.417 63.520 62.100 0.004 0.000 1.144 44 T CB -0.116 68.746 68.868 -0.010 0.000 0.864 44 T HN 0.459 nan 8.240 nan 0.000 0.444 45 E N 0.588 120.797 120.200 0.015 0.000 2.031 45 E HA -0.064 4.286 4.350 0.000 0.000 0.193 45 E C 2.305 178.923 176.600 0.031 0.000 0.994 45 E CA 0.973 57.385 56.400 0.021 0.000 0.800 45 E CB -0.343 29.377 29.700 0.033 0.000 0.752 45 E HN 0.454 nan 8.360 nan 0.000 0.447 46 I N 1.125 121.722 120.570 0.045 0.000 2.151 46 I HA -0.349 3.821 4.170 0.000 0.000 0.243 46 I C 2.677 178.810 176.117 0.026 0.000 1.080 46 I CA 1.410 62.733 61.300 0.038 0.000 1.339 46 I CB -0.245 37.780 38.000 0.043 0.000 1.039 46 I HN 0.147 nan 8.210 nan 0.000 0.409 47 M N -0.544 119.069 119.600 0.021 0.000 2.202 47 M HA -0.268 4.212 4.480 0.000 0.000 0.262 47 M C 2.248 178.555 176.300 0.012 0.000 1.063 47 M CA 1.739 57.048 55.300 0.015 0.000 1.097 47 M CB -0.377 32.229 32.600 0.009 0.000 1.382 47 M HN 0.307 nan 8.290 nan 0.000 0.413 48 Q N 0.069 119.876 119.800 0.012 0.000 2.172 48 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 48 Q C 2.023 178.030 176.000 0.011 0.000 0.964 48 Q CA 0.960 56.769 55.803 0.009 0.000 0.855 48 Q CB -0.042 28.700 28.738 0.006 0.000 0.918 48 Q HN 0.546 nan 8.270 nan 0.000 0.444 49 L N 0.250 121.482 121.223 0.015 0.000 2.201 49 L HA -0.129 4.211 4.340 0.000 0.000 0.212 49 L C 1.632 178.510 176.870 0.014 0.000 1.105 49 L CA 0.694 55.543 54.840 0.015 0.000 0.775 49 L CB -0.068 42.003 42.059 0.019 0.000 0.913 49 L HN 0.221 nan 8.230 nan 0.000 0.440 50 L N -0.084 121.148 121.223 0.015 0.000 2.645 50 L HA 0.096 4.436 4.340 0.000 0.000 0.234 50 L C 0.319 177.195 176.870 0.011 0.000 1.165 50 L CA -0.157 54.691 54.840 0.014 0.000 0.944 50 L CB -0.374 41.695 42.059 0.017 0.000 1.149 50 L HN 0.309 nan 8.230 nan 0.000 0.446 51 N N 0.178 118.884 118.700 0.009 0.000 2.714 51 N HA -0.199 4.541 4.740 0.000 0.000 0.250 51 N C -0.271 175.243 175.510 0.006 0.000 1.117 51 N CA 0.885 53.939 53.050 0.007 0.000 0.719 51 N CB -1.528 36.963 38.487 0.007 0.000 1.081 51 N HN 0.329 nan 8.380 nan 0.000 0.557 52 L N 0.513 121.740 121.223 0.006 0.000 2.326 52 L HA 0.185 4.525 4.340 0.000 0.000 0.278 52 L C 0.935 177.807 176.870 0.003 0.000 1.092 52 L CA -0.518 54.324 54.840 0.005 0.000 0.810 52 L CB 0.719 42.781 42.059 0.005 0.000 1.153 52 L HN -0.062 nan 8.230 nan 0.000 0.439 53 D N 3.835 124.236 120.400 0.002 0.000 2.455 53 D HA 0.056 4.696 4.640 0.000 0.000 0.234 53 D C 0.994 177.293 176.300 -0.000 0.000 1.224 53 D CA 0.107 54.108 54.000 0.000 0.000 0.999 53 D CB 0.521 41.322 40.800 0.000 0.000 1.072 53 D HN 0.399 nan 8.370 nan 0.000 0.514 54 L N 2.282 123.504 121.223 -0.001 0.000 2.642 54 L HA -0.070 4.270 4.340 0.000 0.000 0.236 54 L C 1.932 178.800 176.870 -0.003 0.000 1.169 54 L CA 0.401 55.240 54.840 -0.002 0.000 0.851 54 L CB -0.234 41.824 42.059 -0.002 0.000 0.968 54 L HN 0.366 nan 8.230 nan 0.000 0.453 55 A N -1.220 121.598 122.820 -0.003 0.000 2.275 55 A HA -0.019 4.301 4.320 0.000 0.000 0.212 55 A C 0.565 178.147 177.584 -0.003 0.000 1.201 55 A CA -0.144 51.891 52.037 -0.004 0.000 0.843 55 A CB -0.301 18.697 19.000 -0.004 0.000 0.873 55 A HN 0.324 nan 8.150 nan 0.000 0.492 56 D N 0.058 120.457 120.400 -0.002 0.000 2.304 56 D HA 0.153 4.793 4.640 0.000 0.000 0.247 56 D C 1.127 177.425 176.300 -0.002 0.000 1.089 56 D CA 0.129 54.128 54.000 -0.002 0.000 0.910 56 D CB 0.814 41.613 40.800 -0.002 0.000 1.199 56 D HN 0.278 nan 8.370 nan 0.000 0.426 57 D N 1.440 121.839 120.400 -0.002 0.000 2.311 57 D HA -0.178 4.462 4.640 0.000 0.000 0.212 57 D C 1.208 177.507 176.300 -0.001 0.000 0.972 57 D CA 0.803 54.801 54.000 -0.002 0.000 0.887 57 D CB 0.080 40.879 40.800 -0.002 0.000 0.915 57 D HN 0.206 nan 8.370 nan 0.000 0.497 58 S N -0.354 115.344 115.700 -0.002 0.000 2.370 58 S HA 0.111 4.581 4.470 0.000 0.000 0.214 58 S C 2.100 176.699 174.600 -0.002 0.000 1.033 58 S CA -0.147 58.051 58.200 -0.003 0.000 0.941 58 S CB -0.317 62.881 63.200 -0.004 0.000 0.886 58 S HN 0.219 nan 8.310 nan 0.000 0.521 59 L N 1.776 122.998 121.223 -0.002 0.000 2.353 59 L HA -0.061 4.279 4.340 0.000 0.000 0.220 59 L C 2.536 179.406 176.870 0.001 0.000 1.133 59 L CA 0.843 55.682 54.840 -0.001 0.000 0.798 59 L CB -0.486 41.573 42.059 -0.001 0.000 0.922 59 L HN 0.485 nan 8.230 nan 0.000 0.445 60 M N -0.191 119.410 119.600 0.002 0.000 2.080 60 M HA -0.217 4.263 4.480 0.000 0.000 0.260 60 M C 1.966 178.274 176.300 0.013 0.000 1.068 60 M CA 1.791 57.093 55.300 0.004 0.000 1.109 60 M CB 0.030 32.630 32.600 0.001 0.000 1.342 60 M HN 0.158 nan 8.290 nan 0.000 0.405 61 E N -0.649 119.563 120.200 0.020 0.000 2.435 61 E HA -0.050 4.300 4.350 0.000 0.000 0.195 61 E C 1.827 178.452 176.600 0.041 0.000 1.029 61 E CA 0.971 57.400 56.400 0.047 0.000 0.865 61 E CB -0.247 29.480 29.700 0.045 0.000 0.833 61 E HN 0.550 nan 8.360 nan 0.000 0.510 62 T N 1.625 116.186 114.554 0.011 0.000 2.699 62 T HA -0.131 4.219 4.350 0.000 0.000 0.268 62 T C -0.884 173.806 174.700 -0.015 0.000 1.036 62 T CA 1.366 63.460 62.100 -0.010 0.000 1.147 62 T CB -1.019 67.840 68.868 -0.014 0.000 0.862 62 T HN 0.151 nan 8.240 nan 0.000 0.446 63 P HA -0.076 nan 4.420 nan 0.000 0.220 63 P C 1.096 178.414 177.300 0.030 0.000 1.148 63 P CA 1.043 64.142 63.100 -0.001 0.000 0.803 63 P CB 0.001 31.708 31.700 0.011 0.000 0.782 64 H N -0.443 118.597 119.070 -0.050 0.000 2.403 64 H HA 0.107 4.663 4.556 0.000 0.000 0.298 64 H C 1.974 177.269 175.328 -0.054 0.000 1.059 64 H CA 1.361 57.383 56.048 -0.044 0.000 1.363 64 H CB -0.108 29.636 29.762 -0.030 0.000 1.410 64 H HN -0.113 nan 8.280 nan 0.000 0.528 65 R N -0.266 120.163 120.500 -0.118 0.000 2.066 65 R HA -0.047 4.293 4.340 0.000 0.000 0.232 65 R C 2.433 178.624 176.300 -0.183 0.000 1.131 65 R CA 1.616 57.608 56.100 -0.179 0.000 0.955 65 R CB -0.251 29.989 30.300 -0.101 0.000 0.851 65 R HN 0.337 nan 8.270 nan 0.000 0.432 66 I N 0.597 121.061 120.570 -0.176 0.000 2.361 66 I HA -0.273 3.897 4.170 0.000 0.000 0.251 66 I C 2.514 178.406 176.117 -0.374 0.000 1.133 66 I CA 1.155 62.279 61.300 -0.295 0.000 1.413 66 I CB -0.291 37.511 38.000 -0.330 0.000 1.073 66 I HN 0.227 nan 8.210 nan 0.000 0.424 67 A N 0.513 123.198 122.820 -0.224 0.000 1.897 67 A HA -0.230 4.090 4.320 0.000 0.000 0.215 67 A C 2.382 179.923 177.584 -0.071 0.000 1.181 67 A CA 1.649 53.613 52.037 -0.122 0.000 0.620 67 A CB -0.424 18.575 19.000 -0.001 0.000 0.821 67 A HN 0.318 nan 8.150 nan 0.000 0.443 68 K N -0.774 119.536 120.400 -0.150 0.000 2.057 68 K HA -0.097 4.223 4.320 0.000 0.000 0.206 68 K C 2.138 178.693 176.600 -0.076 0.000 1.050 68 K CA 1.507 57.715 56.287 -0.131 0.000 0.935 68 K CB -0.239 32.110 32.500 -0.251 0.000 0.715 68 K HN 0.527 nan 8.250 nan 0.000 0.439 69 M N -0.160 119.384 119.600 -0.093 0.000 2.086 69 M HA -0.208 4.272 4.480 0.000 0.000 0.261 69 M C 1.473 177.774 176.300 0.001 0.000 1.067 69 M CA 1.653 56.916 55.300 -0.062 0.000 1.116 69 M CB -0.167 32.391 32.600 -0.070 0.000 1.348 69 M HN 0.144 nan 8.290 nan 0.000 0.407 70 Y N 0.057 120.258 120.300 -0.166 0.000 2.224 70 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 70 Y C 2.475 178.374 175.900 -0.000 0.000 1.146 70 Y CA 1.232 59.229 58.100 -0.171 0.000 1.182 70 Y CB -1.065 37.457 38.460 0.104 0.000 0.983 70 Y HN 0.096 nan 8.280 nan 0.000 0.524 71 V N -0.501 119.526 119.914 0.188 0.000 2.599 71 V HA -0.112 4.008 4.120 0.000 0.000 0.245 71 V C 1.261 177.389 176.094 0.057 0.000 1.046 71 V CA 1.733 64.114 62.300 0.135 0.000 1.065 71 V CB -0.196 31.698 31.823 0.118 0.000 0.703 71 V HN 0.239 nan 8.190 nan 0.000 0.464 72 D N -0.983 119.427 120.400 0.016 0.000 2.389 72 D HA 0.104 4.744 4.640 0.000 0.000 0.206 72 D C 1.411 177.687 176.300 -0.040 0.000 1.055 72 D CA 0.329 54.322 54.000 -0.010 0.000 0.856 72 D CB 0.905 41.694 40.800 -0.018 0.000 0.957 72 D HN 0.544 nan 8.370 nan 0.000 0.509 73 E N 0.248 120.407 120.200 -0.068 0.000 3.419 73 E HA 0.177 4.527 4.350 0.000 0.000 0.273 73 E C 2.011 178.510 176.600 -0.168 0.000 0.962 73 E CA -0.375 55.961 56.400 -0.107 0.000 1.015 73 E CB 0.223 29.857 29.700 -0.110 0.000 2.979 73 E HN -0.011 nan 8.360 nan 0.000 0.568 74 I N -0.304 120.104 120.570 -0.271 0.000 2.381 74 I HA -0.201 3.969 4.170 0.000 0.000 0.255 74 I C 0.979 176.871 176.117 -0.375 0.000 1.140 74 I CA 1.664 62.722 61.300 -0.403 0.000 1.404 74 I CB -0.153 37.483 38.000 -0.607 0.000 1.075 74 I HN 0.046 nan 8.210 nan 0.000 0.433 75 F N 1.450 121.287 119.950 -0.189 0.000 2.654 75 F HA 0.255 4.782 4.527 0.000 0.000 0.303 75 F C 2.443 178.118 175.800 -0.208 0.000 1.099 75 F CA -0.256 57.602 58.000 -0.236 0.000 1.270 75 F CB -0.671 38.187 39.000 -0.237 0.000 1.024 75 F HN 0.165 nan 8.300 nan 0.000 0.548 76 S N -0.444 115.232 115.700 -0.040 0.000 2.440 76 S HA -0.115 4.355 4.470 0.000 0.000 0.238 76 S C 2.205 176.688 174.600 -0.195 0.000 1.010 76 S CA 1.216 59.371 58.200 -0.075 0.000 0.972 76 S CB -0.902 62.261 63.200 -0.063 0.000 0.774 76 S HN 0.352 nan 8.310 nan 0.000 0.501 77 G N 0.778 109.349 108.800 -0.380 0.000 2.776 77 G HA2 0.188 4.148 3.960 0.000 0.000 0.209 77 G HA3 0.188 4.148 3.960 0.000 0.000 0.209 77 G C 1.095 175.486 174.900 -0.848 0.000 1.145 77 G CA 0.101 44.639 45.100 -0.937 0.000 0.791 77 G HN 0.551 nan 8.290 nan 0.000 0.530 78 L N -0.292 120.698 121.223 -0.390 0.000 2.492 78 L HA 0.173 4.513 4.340 0.000 0.000 0.223 78 L C 0.377 177.157 176.870 -0.151 0.000 1.132 78 L CA 0.117 54.806 54.840 -0.251 0.000 0.850 78 L CB 0.314 42.289 42.059 -0.139 0.000 0.966 78 L HN 0.089 nan 8.230 nan 0.000 0.454 79 D N -1.670 118.657 120.400 -0.122 0.000 2.453 79 D HA 0.082 4.722 4.640 0.000 0.000 0.238 79 D C 0.546 176.908 176.300 0.105 0.000 1.088 79 D CA -0.553 53.457 54.000 0.017 0.000 0.854 79 D CB 0.771 41.593 40.800 0.036 0.000 1.076 79 D HN -0.035 nan 8.370 nan 0.000 0.533 80 Y N 2.535 122.929 120.300 0.155 0.000 2.651 80 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 80 Y C 2.304 178.273 175.900 0.115 0.000 1.151 80 Y CA 1.016 59.232 58.100 0.194 0.000 1.362 80 Y CB -0.138 38.337 38.460 0.025 0.000 0.973 80 Y HN 0.615 nan 8.280 nan 0.000 0.561 81 A N -0.171 122.767 122.820 0.196 0.000 2.172 81 A HA -0.126 4.194 4.320 0.000 0.000 0.216 81 A C 1.650 179.307 177.584 0.123 0.000 1.154 81 A CA 1.253 53.366 52.037 0.127 0.000 0.701 81 A CB -0.313 18.740 19.000 0.088 0.000 0.789 81 A HN 0.413 nan 8.150 nan 0.000 0.465 82 N N -1.236 117.564 118.700 0.167 0.000 2.214 82 N HA 0.132 4.872 4.740 0.000 0.000 0.214 82 N C -0.343 175.231 175.510 0.107 0.000 1.132 82 N CA -0.252 52.888 53.050 0.149 0.000 0.856 82 N CB 0.123 38.703 38.487 0.156 0.000 1.020 82 N HN 0.456 nan 8.380 nan 0.000 0.509 83 F N 4.119 123.941 119.950 -0.213 0.000 2.595 83 F HA 0.099 4.626 4.527 0.000 0.000 0.359 83 F C -1.505 174.113 175.800 -0.303 0.000 1.147 83 F CA -1.112 56.509 58.000 -0.631 0.000 1.341 83 F CB 0.455 39.161 39.000 -0.490 0.000 1.104 83 F HN 0.041 nan 8.300 nan 0.000 0.603 84 P HA 0.123 nan 4.420 nan 0.000 0.276 84 P C -1.658 175.598 177.300 -0.074 0.000 1.261 84 P CA -0.520 62.405 63.100 -0.291 0.000 0.800 84 P CB 0.662 32.130 31.700 -0.387 0.000 1.066 85 K N 1.145 121.530 120.400 -0.025 0.000 2.276 85 K HA 0.333 4.653 4.320 0.000 0.000 0.285 85 K C 0.037 176.653 176.600 0.026 0.000 1.062 85 K CA -0.501 55.807 56.287 0.034 0.000 0.918 85 K CB 0.339 32.850 32.500 0.018 0.000 1.055 85 K HN 0.331 nan 8.250 nan 0.000 0.477 86 I N 3.097 123.711 120.570 0.073 0.000 2.365 86 I HA 0.122 4.292 4.170 0.000 0.000 0.291 86 I C 0.732 176.869 176.117 0.035 0.000 1.004 86 I CA -0.345 60.989 61.300 0.057 0.000 1.311 86 I CB 0.815 38.882 38.000 0.112 0.000 1.401 86 I HN 0.620 nan 8.210 nan 0.000 0.491 87 T N 5.808 120.374 114.554 0.019 0.000 2.824 87 T HA 0.794 5.144 4.350 0.000 0.000 0.282 87 T C -0.784 173.927 174.700 0.018 0.000 0.993 87 T CA -0.731 61.380 62.100 0.018 0.000 0.967 87 T CB 1.376 70.252 68.868 0.014 0.000 0.960 87 T HN 0.383 nan 8.240 nan 0.000 0.441 88 L N 4.854 126.091 121.223 0.022 0.000 2.409 88 L HA 0.616 4.956 4.340 0.000 0.000 0.272 88 L C 0.063 176.952 176.870 0.032 0.000 0.980 88 L CA -1.294 53.563 54.840 0.028 0.000 0.826 88 L CB 1.893 43.968 42.059 0.026 0.000 1.268 88 L HN 0.768 nan 8.230 nan 0.000 0.407 89 I N -1.346 119.248 120.570 0.040 0.000 2.783 89 I HA 0.499 4.669 4.170 0.000 0.000 0.312 89 I C 0.093 176.235 176.117 0.042 0.000 0.988 89 I CA -0.623 60.699 61.300 0.037 0.000 1.182 89 I CB 1.552 39.574 38.000 0.037 0.000 1.368 89 I HN 0.699 nan 8.210 nan 0.000 0.511 90 E N 2.901 123.122 120.200 0.035 0.000 2.354 90 E HA 0.009 4.359 4.350 0.000 0.000 0.269 90 E C -0.135 176.487 176.600 0.038 0.000 1.036 90 E CA -0.501 55.919 56.400 0.035 0.000 0.876 90 E CB 0.784 30.500 29.700 0.025 0.000 1.009 90 E HN 0.668 nan 8.360 nan 0.000 0.416 91 N N 3.436 122.160 118.700 0.040 0.000 2.926 91 N HA -0.038 4.702 4.740 0.000 0.000 0.284 91 N C 0.302 175.826 175.510 0.024 0.000 1.303 91 N CA 0.286 53.358 53.050 0.037 0.000 1.062 91 N CB -0.060 38.451 38.487 0.040 0.000 1.389 91 N HN 0.433 nan 8.380 nan 0.000 0.538 92 K N -0.253 120.160 120.400 0.022 0.000 2.152 92 K HA -0.136 4.184 4.320 0.000 0.000 0.206 92 K C 1.198 177.806 176.600 0.013 0.000 1.048 92 K CA 1.314 57.610 56.287 0.016 0.000 0.933 92 K CB 0.004 32.513 32.500 0.015 0.000 0.721 92 K HN 0.329 nan 8.250 nan 0.000 0.447 93 M N 1.003 120.612 119.600 0.014 0.000 2.686 93 M HA -0.004 4.476 4.480 0.000 0.000 0.246 93 M C -0.276 176.027 176.300 0.005 0.000 1.096 93 M CA 0.882 56.188 55.300 0.010 0.000 1.076 93 M CB -0.427 32.180 32.600 0.011 0.000 1.504 93 M HN -0.045 nan 8.290 nan 0.000 0.524 94 K N -0.409 119.995 120.400 0.006 0.000 3.156 94 K HA -0.143 4.177 4.320 0.000 0.000 0.266 94 K C -0.820 175.776 176.600 -0.007 0.000 0.966 94 K CA -0.104 56.183 56.287 0.001 0.000 0.719 94 K CB -2.402 30.098 32.500 -0.000 0.000 1.333 94 K HN 0.212 nan 8.250 nan 0.000 0.468 95 V N 2.437 122.345 119.914 -0.011 0.000 2.479 95 V HA -0.011 4.109 4.120 0.000 0.000 0.281 95 V C 1.256 177.325 176.094 -0.041 0.000 1.031 95 V CA 0.725 63.008 62.300 -0.028 0.000 1.038 95 V CB 0.969 32.768 31.823 -0.040 0.000 0.981 95 V HN 0.498 nan 8.190 nan 0.000 0.478 96 D N 2.671 123.046 120.400 -0.043 0.000 2.535 96 D HA 0.147 4.787 4.640 0.000 0.000 0.229 96 D C 0.167 176.431 176.300 -0.061 0.000 1.238 96 D CA -0.264 53.706 54.000 -0.049 0.000 0.824 96 D CB 0.679 41.457 40.800 -0.035 0.000 1.045 96 D HN 0.400 nan 8.370 nan 0.000 0.500 97 E N 1.041 121.202 120.200 -0.064 0.000 2.277 97 E HA 0.267 4.617 4.350 0.000 0.000 0.266 97 E C 0.476 177.036 176.600 -0.067 0.000 0.901 97 E CA -0.824 55.543 56.400 -0.055 0.000 0.782 97 E CB 2.353 32.036 29.700 -0.028 0.000 1.228 97 E HN 0.283 nan 8.360 nan 0.000 0.424 98 M N 0.312 119.900 119.600 -0.019 0.000 2.251 98 M HA 0.155 4.635 4.480 0.000 0.000 0.343 98 M C -0.727 175.576 176.300 0.005 0.000 1.245 98 M CA 0.056 55.382 55.300 0.044 0.000 1.061 98 M CB 0.185 32.965 32.600 0.301 0.000 1.723 98 M HN -0.011 nan 8.290 nan 0.000 0.449 99 V N 4.313 124.165 119.914 -0.104 0.000 2.394 99 V HA 0.403 4.523 4.120 0.000 0.000 0.282 99 V C -0.008 176.141 176.094 0.092 0.000 1.031 99 V CA -0.352 61.913 62.300 -0.058 0.000 0.881 99 V CB 1.774 33.486 31.823 -0.184 0.000 0.982 99 V HN 1.037 nan 8.190 nan 0.000 0.451 100 T N 4.662 119.293 114.554 0.128 0.000 2.807 100 T HA 0.560 4.910 4.350 0.000 0.000 0.279 100 T C -0.488 174.300 174.700 0.147 0.000 0.993 100 T CA -0.419 61.785 62.100 0.173 0.000 0.970 100 T CB 1.646 70.629 68.868 0.191 0.000 0.950 100 T HN 0.302 nan 8.240 nan 0.000 0.441 101 V N 5.233 125.240 119.914 0.155 0.000 2.350 101 V HA 0.493 4.613 4.120 0.000 0.000 0.285 101 V C 0.318 176.481 176.094 0.115 0.000 1.014 101 V CA -0.952 61.418 62.300 0.118 0.000 0.831 101 V CB 0.851 32.738 31.823 0.107 0.000 1.000 101 V HN 0.816 nan 8.190 nan 0.000 0.433 102 R N 2.538 123.101 120.500 0.105 0.000 2.732 102 R HA 0.577 4.917 4.340 0.000 0.000 0.278 102 R C -0.767 175.580 176.300 0.080 0.000 0.976 102 R CA -0.612 55.559 56.100 0.119 0.000 0.963 102 R CB 1.230 31.659 30.300 0.216 0.000 1.150 102 R HN 0.563 nan 8.270 nan 0.000 0.478 103 D N 1.032 121.473 120.400 0.069 0.000 2.746 103 D HA -0.146 4.494 4.640 0.000 0.000 0.236 103 D C -0.381 175.931 176.300 0.021 0.000 1.129 103 D CA 0.903 54.924 54.000 0.035 0.000 0.691 103 D CB -0.987 39.833 40.800 0.032 0.000 1.077 103 D HN 0.544 nan 8.370 nan 0.000 0.432 104 I N 0.839 121.424 120.570 0.026 0.000 2.533 104 I HA -0.027 4.143 4.170 0.000 0.000 0.284 104 I C 1.342 177.463 176.117 0.006 0.000 1.109 104 I CA 0.300 61.612 61.300 0.019 0.000 1.412 104 I CB 0.732 38.749 38.000 0.028 0.000 1.396 104 I HN -0.185 nan 8.210 nan 0.000 0.543 105 T N 7.928 122.481 114.554 -0.002 0.000 2.902 105 T HA 0.271 4.621 4.350 0.000 0.000 0.301 105 T C -0.309 174.384 174.700 -0.011 0.000 1.012 105 T CA 0.178 62.271 62.100 -0.011 0.000 1.151 105 T CB 0.176 69.035 68.868 -0.015 0.000 0.946 105 T HN 0.351 nan 8.240 nan 0.000 0.542 106 L N 4.458 125.671 121.223 -0.015 0.000 2.439 106 L HA 0.629 4.969 4.340 0.000 0.000 0.270 106 L C -0.623 176.230 176.870 -0.029 0.000 0.972 106 L CA -0.478 54.352 54.840 -0.018 0.000 0.836 106 L CB 1.856 43.908 42.059 -0.011 0.000 1.255 106 L HN 0.743 nan 8.230 nan 0.000 0.404 107 T N 0.575 115.106 114.554 -0.038 0.000 2.881 107 T HA 0.668 5.018 4.350 0.000 0.000 0.291 107 T C -0.562 174.100 174.700 -0.063 0.000 0.990 107 T CA -0.560 61.512 62.100 -0.047 0.000 0.976 107 T CB 1.811 70.650 68.868 -0.049 0.000 0.970 107 T HN 0.508 nan 8.240 nan 0.000 0.438 108 S N 1.322 116.979 115.700 -0.071 0.000 2.971 108 S HA 0.906 5.376 4.470 0.000 0.000 0.320 108 S C -1.126 173.426 174.600 -0.079 0.000 1.111 108 S CA -0.606 57.546 58.200 -0.079 0.000 0.870 108 S CB 1.575 64.731 63.200 -0.074 0.000 1.331 108 S HN 0.927 nan 8.310 nan 0.000 0.635 109 T N 1.317 115.827 114.554 -0.073 0.000 3.032 109 T HA 0.362 4.712 4.350 0.000 0.000 0.312 109 T C -0.439 174.232 174.700 -0.048 0.000 1.078 109 T CA -0.601 61.466 62.100 -0.055 0.000 1.028 109 T CB 0.343 69.168 68.868 -0.071 0.000 1.091 109 T HN 0.948 nan 8.240 nan 0.000 0.457 110 C N 2.955 122.279 119.300 0.040 0.000 2.629 110 C HA 0.341 4.801 4.460 0.000 0.000 0.410 110 C C 1.857 176.857 174.990 0.016 0.000 1.339 110 C CA -0.483 58.570 59.018 0.059 0.000 1.810 110 C CB -0.739 27.155 27.740 0.257 0.000 2.549 110 C HN 1.085 nan 8.230 nan 0.000 0.589 111 E N 1.299 121.421 120.200 -0.130 0.000 2.401 111 E HA -0.238 4.112 4.350 0.000 0.000 0.199 111 E C 1.094 177.757 176.600 0.104 0.000 1.023 111 E CA 1.612 57.978 56.400 -0.057 0.000 0.859 111 E CB -0.461 29.153 29.700 -0.143 0.000 0.780 111 E HN 0.977 nan 8.360 nan 0.000 0.523 112 H N -0.266 118.808 119.070 0.007 0.000 2.448 112 H HA 0.086 4.642 4.556 0.000 0.000 0.292 112 H C 0.996 175.975 175.328 -0.582 0.000 1.035 112 H CA 1.198 57.066 56.048 -0.300 0.000 1.349 112 H CB 0.257 29.762 29.762 -0.428 0.000 1.425 112 H HN 0.383 nan 8.280 nan 0.000 0.539 113 H N -2.197 117.078 119.070 0.341 0.000 3.540 113 H HA 0.061 4.617 4.556 0.000 0.000 0.259 113 H C -0.282 175.288 175.328 0.404 0.000 1.197 113 H CA -0.133 56.080 56.048 0.274 0.000 1.136 113 H CB 0.752 30.638 29.762 0.207 0.000 1.605 113 H HN 0.129 nan 8.280 nan 0.000 0.657 114 F N 1.338 121.389 119.950 0.169 0.000 3.080 114 F HA -0.215 4.312 4.527 0.000 0.000 0.292 114 F C -0.138 175.763 175.800 0.168 0.000 0.891 114 F CA -0.000 58.095 58.000 0.159 0.000 1.086 114 F CB -2.044 37.050 39.000 0.156 0.000 1.095 114 F HN -0.093 nan 8.300 nan 0.000 0.633 115 V N -0.515 119.579 119.914 0.300 0.000 2.732 115 V HA 0.434 4.554 4.120 0.000 0.000 0.310 115 V C 0.877 177.054 176.094 0.138 0.000 1.053 115 V CA -0.891 61.535 62.300 0.210 0.000 0.957 115 V CB 2.031 33.989 31.823 0.227 0.000 1.018 115 V HN 0.174 nan 8.190 nan 0.000 0.452 116 T N 4.783 119.394 114.554 0.094 0.000 2.908 116 T HA 0.251 4.601 4.350 0.000 0.000 0.301 116 T C -0.115 174.680 174.700 0.158 0.000 1.019 116 T CA 0.689 62.831 62.100 0.070 0.000 1.152 116 T CB -0.212 68.640 68.868 -0.028 0.000 0.966 116 T HN 0.360 nan 8.240 nan 0.000 0.540 117 I N 3.185 123.773 120.570 0.031 0.000 2.382 117 I HA 0.264 4.434 4.170 0.000 0.000 0.285 117 I C -0.382 175.713 176.117 -0.036 0.000 1.007 117 I CA -0.722 60.525 61.300 -0.088 0.000 1.142 117 I CB 1.612 39.459 38.000 -0.254 0.000 1.289 117 I HN 0.524 nan 8.210 nan 0.000 0.453 118 D N 5.252 125.666 120.400 0.022 0.000 2.381 118 D HA 0.687 5.327 4.640 0.000 0.000 0.235 118 D C -0.186 176.103 176.300 -0.019 0.000 1.068 118 D CA -0.020 54.001 54.000 0.035 0.000 0.832 118 D CB 1.629 42.519 40.800 0.150 0.000 1.101 118 D HN 0.685 nan 8.370 nan 0.000 0.515 119 G N 2.007 110.788 108.800 -0.030 0.000 2.827 119 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 119 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 119 G C -1.312 173.573 174.900 -0.025 0.000 1.362 119 G CA -0.738 44.343 45.100 -0.032 0.000 0.809 119 G HN 0.321 nan 8.290 nan 0.000 0.522 120 K N -0.853 119.535 120.400 -0.020 0.000 2.422 120 K HA 0.765 5.085 4.320 0.000 0.000 0.251 120 K C -0.632 175.968 176.600 0.000 0.000 0.933 120 K CA -0.242 56.037 56.287 -0.015 0.000 0.798 120 K CB 2.195 34.679 32.500 -0.027 0.000 1.238 120 K HN 0.857 nan 8.250 nan 0.000 0.428 121 A N 1.533 124.360 122.820 0.012 0.000 2.374 121 A HA 0.765 5.085 4.320 0.000 0.000 0.317 121 A C -1.048 176.563 177.584 0.044 0.000 1.094 121 A CA -0.576 51.478 52.037 0.028 0.000 0.765 121 A CB 1.458 20.477 19.000 0.032 0.000 1.268 121 A HN 0.556 nan 8.150 nan 0.000 0.438 122 T N 1.364 115.956 114.554 0.064 0.000 2.840 122 T HA 0.551 4.901 4.350 0.000 0.000 0.287 122 T C -0.993 173.804 174.700 0.161 0.000 0.991 122 T CA -0.272 61.888 62.100 0.099 0.000 0.964 122 T CB 1.183 70.082 68.868 0.052 0.000 0.954 122 T HN 0.505 nan 8.240 nan 0.000 0.438 123 V N 2.491 122.493 119.914 0.146 0.000 2.604 123 V HA 0.941 5.061 4.120 0.000 0.000 0.305 123 V C -0.423 175.753 176.094 0.138 0.000 1.043 123 V CA -0.594 61.768 62.300 0.104 0.000 0.888 123 V CB 1.779 33.636 31.823 0.055 0.000 0.995 123 V HN 1.097 nan 8.190 nan 0.000 0.429 124 A N 4.435 127.267 122.820 0.021 0.000 2.572 124 A HA 1.001 5.321 4.320 0.000 0.000 0.295 124 A C -1.662 175.972 177.584 0.083 0.000 1.072 124 A CA -0.541 51.542 52.037 0.077 0.000 0.691 124 A CB 2.033 21.079 19.000 0.077 0.000 1.291 124 A HN 1.534 nan 8.150 nan 0.000 0.404 125 Y N -1.046 119.296 120.300 0.071 0.000 2.592 125 Y HA 0.746 5.296 4.550 0.000 0.000 0.334 125 Y C -1.613 174.410 175.900 0.205 0.000 1.136 125 Y CA -1.694 56.505 58.100 0.164 0.000 1.042 125 Y CB 0.705 39.209 38.460 0.073 0.000 1.325 125 Y HN 0.514 nan 8.280 nan 0.000 0.457 126 I N 4.456 125.076 120.570 0.082 0.000 2.306 126 I HA 0.391 4.561 4.170 0.000 0.000 0.288 126 I C -2.382 173.695 176.117 -0.067 0.000 1.036 126 I CA -2.068 59.165 61.300 -0.111 0.000 1.221 126 I CB 1.236 39.199 38.000 -0.062 0.000 1.385 126 I HN 0.402 nan 8.210 nan 0.000 0.472 127 P HA 0.001 nan 4.420 nan 0.000 0.265 127 P C -0.019 177.322 177.300 0.068 0.000 1.187 127 P CA 0.081 63.211 63.100 0.051 0.000 0.766 127 P CB 1.127 32.820 31.700 -0.012 0.000 0.820 128 K N 1.959 122.426 120.400 0.113 0.000 2.467 128 K HA 0.044 4.364 4.320 0.000 0.000 0.231 128 K C 0.757 177.390 176.600 0.055 0.000 1.065 128 K CA 0.329 56.655 56.287 0.064 0.000 1.004 128 K CB -0.090 32.449 32.500 0.064 0.000 1.309 128 K HN 0.179 nan 8.250 nan 0.000 0.462 129 D N 0.348 120.783 120.400 0.059 0.000 2.323 129 D HA 0.019 4.659 4.640 0.000 0.000 0.218 129 D C 0.243 176.578 176.300 0.059 0.000 0.973 129 D CA 0.442 54.471 54.000 0.047 0.000 0.890 129 D CB 0.432 41.254 40.800 0.036 0.000 1.011 129 D HN 0.259 nan 8.370 nan 0.000 0.499 130 S N -0.225 115.523 115.700 0.079 0.000 2.593 130 S HA 0.647 5.117 4.470 0.000 0.000 0.297 130 S C -0.362 174.324 174.600 0.144 0.000 1.112 130 S CA -0.801 57.451 58.200 0.087 0.000 1.043 130 S CB 2.533 65.771 63.200 0.063 0.000 1.054 130 S HN -0.153 nan 8.310 nan 0.000 0.516 131 V N 2.884 122.875 119.914 0.128 0.000 2.349 131 V HA 0.393 4.513 4.120 0.000 0.000 0.284 131 V C -0.031 176.136 176.094 0.120 0.000 1.014 131 V CA -0.694 61.715 62.300 0.182 0.000 0.826 131 V CB 1.042 32.948 31.823 0.138 0.000 1.009 131 V HN 0.978 nan 8.190 nan 0.000 0.431 132 I N 3.547 124.172 120.570 0.092 0.000 2.696 132 I HA 0.476 4.646 4.170 0.000 0.000 0.284 132 I C 1.229 177.372 176.117 0.043 0.000 1.129 132 I CA 0.302 61.610 61.300 0.013 0.000 1.410 132 I CB 0.966 38.903 38.000 -0.105 0.000 1.399 132 I HN 0.722 nan 8.210 nan 0.000 0.579 133 G N 6.139 114.953 108.800 0.023 0.000 2.432 133 G HA2 0.163 4.123 3.960 0.000 0.000 0.239 133 G HA3 0.163 4.123 3.960 0.000 0.000 0.239 133 G C 0.737 175.653 174.900 0.026 0.000 1.291 133 G CA -0.451 44.665 45.100 0.028 0.000 0.863 133 G HN 0.794 nan 8.290 nan 0.000 0.560 134 L N 2.013 123.260 121.223 0.041 0.000 1.970 134 L HA -0.205 4.135 4.340 0.000 0.000 0.212 134 L C 3.309 180.192 176.870 0.021 0.000 1.071 134 L CA 2.032 56.899 54.840 0.046 0.000 0.751 134 L CB -0.661 41.429 42.059 0.052 0.000 0.889 134 L HN 0.737 nan 8.230 nan 0.000 0.432 135 S N -0.522 115.184 115.700 0.011 0.000 2.407 135 S HA -0.224 4.246 4.470 0.000 0.000 0.235 135 S C 1.929 176.517 174.600 -0.020 0.000 1.036 135 S CA 1.051 59.249 58.200 -0.003 0.000 1.013 135 S CB -0.400 62.796 63.200 -0.007 0.000 0.820 135 S HN 0.289 nan 8.310 nan 0.000 0.476 136 K N 1.703 122.087 120.400 -0.026 0.000 2.063 136 K HA 0.045 4.365 4.320 0.000 0.000 0.208 136 K C 2.094 178.660 176.600 -0.057 0.000 1.048 136 K CA 1.415 57.671 56.287 -0.052 0.000 0.928 136 K CB -0.929 31.543 32.500 -0.046 0.000 0.713 136 K HN 0.535 nan 8.250 nan 0.000 0.442 137 I N 1.700 122.249 120.570 -0.036 0.000 2.127 137 I HA -0.330 3.840 4.170 0.000 0.000 0.241 137 I C 2.048 178.161 176.117 -0.007 0.000 1.075 137 I CA 1.245 62.531 61.300 -0.024 0.000 1.334 137 I CB -0.579 37.417 38.000 -0.006 0.000 1.040 137 I HN 0.256 nan 8.210 nan 0.000 0.405 138 N N 1.082 119.779 118.700 -0.004 0.000 2.061 138 N HA -0.215 4.525 4.740 0.000 0.000 0.193 138 N C 1.982 177.483 175.510 -0.015 0.000 1.030 138 N CA 1.547 54.596 53.050 -0.002 0.000 0.856 138 N CB -0.307 38.178 38.487 -0.005 0.000 1.023 138 N HN 0.441 nan 8.380 nan 0.000 0.424 139 R N 0.918 121.392 120.500 -0.044 0.000 2.080 139 R HA -0.017 4.323 4.340 0.000 0.000 0.236 139 R C 2.457 178.699 176.300 -0.097 0.000 1.137 139 R CA 0.968 57.021 56.100 -0.079 0.000 0.943 139 R CB -0.486 29.742 30.300 -0.119 0.000 0.846 139 R HN 0.257 nan 8.270 nan 0.000 0.431 140 I N 0.648 121.147 120.570 -0.117 0.000 2.248 140 I HA -0.277 3.893 4.170 0.000 0.000 0.248 140 I C 2.280 178.488 176.117 0.151 0.000 1.107 140 I CA 1.220 62.469 61.300 -0.084 0.000 1.373 140 I CB -0.237 37.758 38.000 -0.008 0.000 1.055 140 I HN 0.028 nan 8.210 nan 0.000 0.418 141 V N 0.011 119.992 119.914 0.111 0.000 2.453 141 V HA -0.221 3.899 4.120 0.000 0.000 0.247 141 V C 2.400 178.553 176.094 0.098 0.000 1.048 141 V CA 1.461 63.845 62.300 0.139 0.000 1.049 141 V CB -0.497 31.369 31.823 0.071 0.000 0.672 141 V HN 0.425 nan 8.190 nan 0.000 0.457 142 Q N -1.202 118.620 119.800 0.036 0.000 2.230 142 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 142 Q C 1.977 177.956 176.000 -0.036 0.000 0.963 142 Q CA 1.310 57.109 55.803 -0.006 0.000 0.866 142 Q CB -0.345 28.377 28.738 -0.026 0.000 0.931 142 Q HN 0.685 nan 8.270 nan 0.000 0.452 143 F N 0.268 120.094 119.950 -0.207 0.000 2.060 143 F HA -0.196 4.331 4.527 0.000 0.000 0.295 143 F C 1.590 177.161 175.800 -0.382 0.000 1.120 143 F CA 1.300 59.077 58.000 -0.371 0.000 1.205 143 F CB -0.424 38.207 39.000 -0.615 0.000 0.986 143 F HN -0.051 nan 8.300 nan 0.000 0.470 144 F N 0.456 120.366 119.950 -0.067 0.000 2.641 144 F HA 0.029 4.556 4.527 0.000 0.000 0.298 144 F C 2.304 178.009 175.800 -0.159 0.000 1.146 144 F CA 0.739 58.651 58.000 -0.147 0.000 1.464 144 F CB -1.161 37.865 39.000 0.044 0.000 1.101 144 F HN 0.118 nan 8.300 nan 0.000 0.585 145 A N -1.020 121.785 122.820 -0.024 0.000 1.975 145 A HA -0.015 4.305 4.320 0.000 0.000 0.215 145 A C 1.517 179.037 177.584 -0.107 0.000 1.170 145 A CA 0.313 52.325 52.037 -0.041 0.000 0.656 145 A CB -0.226 18.758 19.000 -0.026 0.000 0.821 145 A HN 0.138 nan 8.150 nan 0.000 0.449 146 Q N 1.202 120.891 119.800 -0.185 0.000 3.223 146 Q HA 0.263 4.603 4.340 0.000 0.000 0.299 146 Q C -0.804 175.106 176.000 -0.151 0.000 1.385 146 Q CA 0.469 56.164 55.803 -0.180 0.000 0.942 146 Q CB -0.376 28.225 28.738 -0.228 0.000 1.748 146 Q HN 0.546 nan 8.270 nan 0.000 0.523 147 R N 0.171 120.625 120.500 -0.075 0.000 2.664 147 R HA 0.338 4.678 4.340 0.000 0.000 0.266 147 R C -2.962 173.244 176.300 -0.158 0.000 1.046 147 R CA -2.031 54.005 56.100 -0.107 0.000 0.885 147 R CB 1.172 31.359 30.300 -0.187 0.000 1.254 147 R HN -0.005 nan 8.270 nan 0.000 0.465 148 P HA 0.009 nan 4.420 nan 0.000 0.264 148 P C -0.847 176.318 177.300 -0.224 0.000 1.229 148 P CA 0.284 63.119 63.100 -0.442 0.000 0.780 148 P CB 0.624 31.953 31.700 -0.618 0.000 0.808 149 Q N 1.568 121.275 119.800 -0.155 0.000 2.378 149 Q HA 0.611 4.952 4.340 0.000 0.000 0.276 149 Q C -0.889 175.044 176.000 -0.111 0.000 1.083 149 Q CA -0.932 54.810 55.803 -0.102 0.000 0.856 149 Q CB 2.677 31.381 28.738 -0.057 0.000 1.383 149 Q HN 0.097 nan 8.270 nan 0.000 0.458 150 V N 1.709 121.579 119.914 -0.074 0.000 2.525 150 V HA 0.091 4.211 4.120 0.000 0.000 0.299 150 V C 1.066 177.171 176.094 0.019 0.000 1.034 150 V CA -0.130 62.133 62.300 -0.062 0.000 0.863 150 V CB 1.838 33.609 31.823 -0.087 0.000 0.999 150 V HN 0.809 nan 8.190 nan 0.000 0.423 151 Q N 2.710 122.568 119.800 0.096 0.000 2.133 151 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 151 Q C 1.494 177.524 176.000 0.050 0.000 0.991 151 Q CA 2.696 58.558 55.803 0.097 0.000 0.867 151 Q CB 0.278 29.129 28.738 0.189 0.000 0.911 151 Q HN 0.901 nan 8.270 nan 0.000 0.417 152 E N -0.144 120.079 120.200 0.039 0.000 2.130 152 E HA -0.217 4.133 4.350 0.000 0.000 0.196 152 E C 1.853 178.459 176.600 0.010 0.000 0.998 152 E CA 1.411 57.825 56.400 0.023 0.000 0.806 152 E CB -0.157 29.555 29.700 0.021 0.000 0.738 152 E HN 0.255 nan 8.360 nan 0.000 0.459 153 R N 0.141 120.645 120.500 0.006 0.000 2.075 153 R HA -0.045 4.295 4.340 0.000 0.000 0.226 153 R C 2.217 178.509 176.300 -0.013 0.000 1.114 153 R CA 0.635 56.732 56.100 -0.004 0.000 0.972 153 R CB -0.267 30.032 30.300 -0.001 0.000 0.869 153 R HN 0.217 nan 8.270 nan 0.000 0.437 154 L N 1.289 122.512 121.223 0.000 0.000 2.081 154 L HA -0.177 4.163 4.340 0.000 0.000 0.212 154 L C 1.752 178.606 176.870 -0.025 0.000 1.080 154 L CA 2.166 57.009 54.840 0.006 0.000 0.754 154 L CB -0.849 41.223 42.059 0.022 0.000 0.893 154 L HN 0.170 nan 8.230 nan 0.000 0.433 155 T N -0.746 113.798 114.554 -0.017 0.000 2.701 155 T HA -0.168 4.182 4.350 0.000 0.000 0.263 155 T C 1.814 176.476 174.700 -0.063 0.000 1.040 155 T CA 1.463 63.547 62.100 -0.026 0.000 1.147 155 T CB -0.238 68.629 68.868 -0.001 0.000 0.865 155 T HN 0.425 nan 8.240 nan 0.000 0.426 156 Q N 1.133 120.897 119.800 -0.059 0.000 2.135 156 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 156 Q C 2.476 178.392 176.000 -0.139 0.000 0.981 156 Q CA 1.433 57.190 55.803 -0.076 0.000 0.856 156 Q CB -0.325 28.383 28.738 -0.050 0.000 0.902 156 Q HN 0.689 nan 8.270 nan 0.000 0.425 157 Q N 0.188 119.868 119.800 -0.200 0.000 2.016 157 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 157 Q C 2.309 177.956 176.000 -0.589 0.000 0.978 157 Q CA 1.092 56.648 55.803 -0.412 0.000 0.833 157 Q CB -0.263 28.171 28.738 -0.506 0.000 0.895 157 Q HN 0.382 nan 8.270 nan 0.000 0.427 158 I N 0.839 121.130 120.570 -0.465 0.000 2.185 158 I HA -0.313 3.857 4.170 0.000 0.000 0.246 158 I C 2.379 178.390 176.117 -0.176 0.000 1.088 158 I CA 0.738 61.869 61.300 -0.281 0.000 1.347 158 I CB -0.464 37.488 38.000 -0.079 0.000 1.041 158 I HN 0.213 nan 8.210 nan 0.000 0.415 159 L N 1.331 122.464 121.223 -0.150 0.000 1.943 159 L HA -0.238 4.102 4.340 0.000 0.000 0.215 159 L C 2.450 179.265 176.870 -0.091 0.000 1.074 159 L CA 2.034 56.811 54.840 -0.106 0.000 0.759 159 L CB -0.760 41.244 42.059 -0.092 0.000 0.888 159 L HN 0.072 nan 8.230 nan 0.000 0.433 160 I N 0.453 120.963 120.570 -0.100 0.000 2.113 160 I HA -0.372 3.798 4.170 0.000 0.000 0.242 160 I C 2.768 178.862 176.117 -0.038 0.000 1.064 160 I CA 1.839 63.099 61.300 -0.066 0.000 1.320 160 I CB -2.200 35.756 38.000 -0.073 0.000 1.028 160 I HN 0.462 nan 8.210 nan 0.000 0.406 161 A N 0.912 123.689 122.820 -0.073 0.000 1.927 161 A HA -0.210 4.110 4.320 0.000 0.000 0.220 161 A C 2.448 180.086 177.584 0.090 0.000 1.185 161 A CA 1.832 53.916 52.037 0.078 0.000 0.639 161 A CB -0.917 18.150 19.000 0.111 0.000 0.820 161 A HN 0.470 nan 8.150 nan 0.000 0.451 162 L N -1.261 119.970 121.223 0.014 0.000 2.131 162 L HA -0.170 4.170 4.340 0.000 0.000 0.206 162 L C 2.901 179.757 176.870 -0.023 0.000 1.087 162 L CA 1.069 55.899 54.840 -0.017 0.000 0.767 162 L CB -0.532 41.490 42.059 -0.060 0.000 0.917 162 L HN 0.505 nan 8.230 nan 0.000 0.441 163 Q N -0.526 119.266 119.800 -0.013 0.000 2.020 163 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 163 Q C 2.173 178.178 176.000 0.008 0.000 0.982 163 Q CA 2.024 57.828 55.803 0.002 0.000 0.838 163 Q CB -0.370 28.367 28.738 -0.000 0.000 0.899 163 Q HN 0.426 nan 8.270 nan 0.000 0.423 164 T N 1.849 116.409 114.554 0.010 0.000 2.684 164 T HA -0.128 4.222 4.350 0.000 0.000 0.267 164 T C 1.869 176.578 174.700 0.016 0.000 1.036 164 T CA 1.024 63.131 62.100 0.012 0.000 1.148 164 T CB -0.210 68.668 68.868 0.016 0.000 0.863 164 T HN 0.174 nan 8.240 nan 0.000 0.436 165 L N 0.077 121.318 121.223 0.030 0.000 2.291 165 L HA 0.100 4.440 4.340 0.000 0.000 0.214 165 L C 1.957 178.829 176.870 0.003 0.000 1.120 165 L CA 0.851 55.709 54.840 0.029 0.000 0.799 165 L CB -0.268 41.831 42.059 0.066 0.000 0.925 165 L HN 0.270 nan 8.230 nan 0.000 0.446 166 L N -1.032 120.185 121.223 -0.011 0.000 2.616 166 L HA 0.268 4.608 4.340 0.000 0.000 0.229 166 L C 1.221 178.111 176.870 0.033 0.000 1.110 166 L CA 0.270 55.106 54.840 -0.006 0.000 0.884 166 L CB -0.022 42.005 42.059 -0.054 0.000 1.115 166 L HN 0.330 nan 8.230 nan 0.000 0.481 167 G N 1.429 110.245 108.800 0.026 0.000 2.272 167 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 167 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 167 G C -0.015 174.910 174.900 0.042 0.000 1.067 167 G CA 0.511 45.628 45.100 0.029 0.000 0.902 167 G HN 0.306 nan 8.290 nan 0.000 0.500 168 T N -0.942 113.642 114.554 0.050 0.000 2.942 168 T HA 0.432 4.782 4.350 0.000 0.000 0.327 168 T C 0.415 175.152 174.700 0.062 0.000 1.360 168 T CA -0.734 61.405 62.100 0.065 0.000 1.055 168 T CB 1.381 70.315 68.868 0.109 0.000 1.261 168 T HN 0.015 nan 8.240 nan 0.000 0.485 169 N N 1.203 119.937 118.700 0.056 0.000 2.336 169 N HA 0.030 4.770 4.740 0.000 0.000 0.189 169 N C -0.084 175.484 175.510 0.096 0.000 1.113 169 N CA 0.030 53.112 53.050 0.054 0.000 0.858 169 N CB 0.146 38.653 38.487 0.034 0.000 0.970 169 N HN 0.398 nan 8.380 nan 0.000 0.471 170 N N 1.255 120.036 118.700 0.134 0.000 3.050 170 N HA 0.112 4.852 4.740 0.000 0.000 0.289 170 N C -0.698 175.042 175.510 0.384 0.000 1.209 170 N CA 0.176 53.373 53.050 0.247 0.000 1.154 170 N CB 0.644 39.208 38.487 0.127 0.000 1.444 170 N HN -0.108 nan 8.380 nan 0.000 0.529 171 V N -0.104 119.942 119.914 0.221 0.000 2.876 171 V HA 0.883 5.003 4.120 0.000 0.000 0.312 171 V C -0.325 175.550 176.094 -0.366 0.000 1.085 171 V CA -1.070 61.219 62.300 -0.018 0.000 0.945 171 V CB 2.052 33.864 31.823 -0.018 0.000 1.017 171 V HN 0.407 nan 8.190 nan 0.000 0.428 172 A N 2.850 125.222 122.820 -0.747 0.000 2.486 172 A HA 0.940 5.260 4.320 0.000 0.000 0.300 172 A C -1.537 175.699 177.584 -0.580 0.000 1.048 172 A CA -0.561 50.870 52.037 -1.009 0.000 0.696 172 A CB 2.139 19.688 19.000 -2.419 0.000 1.278 172 A HN 0.802 nan 8.150 nan 0.000 0.405 173 V N 0.805 120.560 119.914 -0.265 0.000 2.686 173 V HA 0.767 4.887 4.120 0.000 0.000 0.306 173 V C -0.162 176.000 176.094 0.113 0.000 1.065 173 V CA -0.480 61.806 62.300 -0.023 0.000 0.894 173 V CB 1.898 33.694 31.823 -0.045 0.000 1.004 173 V HN 0.994 nan 8.190 nan 0.000 0.424 174 S N 4.652 120.458 115.700 0.177 0.000 2.557 174 S HA 0.838 5.308 4.470 0.000 0.000 0.291 174 S C -1.127 173.510 174.600 0.061 0.000 1.116 174 S CA -0.421 57.853 58.200 0.124 0.000 0.992 174 S CB 1.046 64.313 63.200 0.111 0.000 1.028 174 S HN 0.565 nan 8.310 nan 0.000 0.484 175 I N 3.385 123.980 120.570 0.042 0.000 2.545 175 I HA 0.454 4.624 4.170 0.000 0.000 0.292 175 I C -0.795 175.336 176.117 0.024 0.000 1.040 175 I CA -0.593 60.724 61.300 0.029 0.000 1.068 175 I CB 2.021 40.039 38.000 0.030 0.000 1.251 175 I HN 0.553 nan 8.210 nan 0.000 0.424 176 D N 5.569 125.976 120.400 0.012 0.000 2.593 176 D HA 0.749 5.389 4.640 0.000 0.000 0.251 176 D C -1.410 174.895 176.300 0.007 0.000 1.140 176 D CA -0.106 53.901 54.000 0.011 0.000 0.855 176 D CB 2.337 43.135 40.800 -0.004 0.000 1.267 176 D HN 0.688 nan 8.370 nan 0.000 0.532 177 A N 2.611 125.445 122.820 0.024 0.000 2.610 177 A HA 0.564 4.884 4.320 0.000 0.000 0.291 177 A C -1.552 176.043 177.584 0.019 0.000 1.086 177 A CA -0.576 51.457 52.037 -0.006 0.000 0.677 177 A CB 1.448 20.414 19.000 -0.056 0.000 1.278 177 A HN 0.279 nan 8.150 nan 0.000 0.414 178 V N 2.033 121.912 119.914 -0.059 0.000 2.483 178 V HA 0.412 4.532 4.120 0.000 0.000 0.295 178 V C -0.536 175.451 176.094 -0.178 0.000 1.035 178 V CA -0.459 61.784 62.300 -0.095 0.000 0.896 178 V CB 1.464 33.151 31.823 -0.225 0.000 0.986 178 V HN 0.833 nan 8.190 nan 0.000 0.447 179 H N 4.957 123.933 119.070 -0.157 0.000 2.623 179 H HA 0.227 4.783 4.556 0.000 0.000 0.299 179 H C -0.244 174.995 175.328 -0.148 0.000 1.052 179 H CA -0.189 55.815 56.048 -0.074 0.000 1.231 179 H CB 1.020 30.780 29.762 -0.004 0.000 1.389 179 H HN 0.679 nan 8.280 nan 0.000 0.469 180 Y N 0.886 121.229 120.300 0.072 0.000 2.569 180 Y HA -0.173 4.377 4.550 0.000 0.000 0.293 180 Y C 2.466 178.379 175.900 0.021 0.000 1.144 180 Y CA 0.620 58.743 58.100 0.040 0.000 1.321 180 Y CB -0.024 38.447 38.460 0.019 0.000 0.982 180 Y HN 0.641 nan 8.280 nan 0.000 0.558 181 C N -2.649 116.727 119.300 0.128 0.000 2.509 181 C HA 0.342 4.802 4.460 0.000 0.000 0.301 181 C C 1.464 176.419 174.990 -0.058 0.000 1.317 181 C CA -0.306 58.681 59.018 -0.052 0.000 1.667 181 C CB -1.688 25.949 27.740 -0.172 0.000 1.717 181 C HN 0.254 nan 8.230 nan 0.000 0.595 182 V N -0.082 119.834 119.914 0.003 0.000 3.159 182 V HA 0.107 4.227 4.120 0.000 0.000 0.234 182 V C 2.475 178.553 176.094 -0.027 0.000 1.313 182 V CA 0.956 63.247 62.300 -0.015 0.000 1.271 182 V CB -0.274 31.544 31.823 -0.009 0.000 1.053 182 V HN 0.453 nan 8.190 nan 0.000 0.476 183 K N 1.475 121.844 120.400 -0.052 0.000 1.995 183 K HA 0.064 4.384 4.320 0.000 0.000 0.207 183 K C 1.970 178.595 176.600 0.042 0.000 1.041 183 K CA 1.416 57.671 56.287 -0.053 0.000 0.942 183 K CB -0.270 32.100 32.500 -0.216 0.000 0.731 183 K HN 0.332 nan 8.250 nan 0.000 0.439 184 A N 1.554 124.456 122.820 0.136 0.000 2.209 184 A HA -0.049 4.271 4.320 0.000 0.000 0.212 184 A C 0.825 178.452 177.584 0.072 0.000 1.158 184 A CA 0.488 52.617 52.037 0.154 0.000 0.742 184 A CB -0.268 18.875 19.000 0.240 0.000 0.790 184 A HN 0.436 nan 8.150 nan 0.000 0.472 185 R N -3.306 117.213 120.500 0.032 0.000 2.728 185 R HA 0.453 4.793 4.340 0.000 0.000 0.274 185 R C 0.407 176.695 176.300 -0.020 0.000 1.032 185 R CA 0.367 56.469 56.100 0.003 0.000 0.866 185 R CB -0.279 30.016 30.300 -0.009 0.000 1.263 185 R HN 1.253 nan 8.270 nan 0.000 0.475 186 G N 2.129 110.920 108.800 -0.015 0.000 2.559 186 G HA2 -0.368 3.592 3.960 0.000 0.000 0.282 186 G HA3 -0.368 3.592 3.960 0.000 0.000 0.282 186 G C 0.672 175.568 174.900 -0.007 0.000 1.177 186 G CA 0.456 45.547 45.100 -0.014 0.000 0.960 186 G HN 0.729 nan 8.290 nan 0.000 0.540 187 I N 2.635 123.199 120.570 -0.009 0.000 2.614 187 I HA 0.139 4.309 4.170 0.000 0.000 0.258 187 I C 1.586 177.700 176.117 -0.005 0.000 1.189 187 I CA 1.645 62.941 61.300 -0.007 0.000 1.462 187 I CB -0.489 37.505 38.000 -0.009 0.000 1.092 187 I HN 0.535 nan 8.210 nan 0.000 0.442 188 R N 1.542 122.039 120.500 -0.005 0.000 3.205 188 R HA -0.212 4.128 4.340 0.000 0.000 0.249 188 R C -0.320 175.978 176.300 -0.004 0.000 0.937 188 R CA 0.732 56.832 56.100 0.001 0.000 0.641 188 R CB -2.188 28.117 30.300 0.008 0.000 1.114 188 R HN 0.447 nan 8.270 nan 0.000 0.451 189 D N 0.078 120.470 120.400 -0.014 0.000 2.339 189 D HA 0.255 4.895 4.640 0.000 0.000 0.241 189 D C 0.883 177.167 176.300 -0.026 0.000 1.183 189 D CA 0.397 54.386 54.000 -0.018 0.000 0.859 189 D CB 1.024 41.811 40.800 -0.022 0.000 1.067 189 D HN 0.418 nan 8.370 nan 0.000 0.484 190 A N 2.880 125.691 122.820 -0.015 0.000 2.235 190 A HA -0.023 4.297 4.320 0.000 0.000 0.208 190 A C 1.532 179.103 177.584 -0.022 0.000 1.172 190 A CA 1.110 53.138 52.037 -0.015 0.000 0.786 190 A CB -0.035 18.967 19.000 0.003 0.000 0.804 190 A HN 0.620 nan 8.150 nan 0.000 0.479 191 T N -3.920 110.620 114.554 -0.023 0.000 3.009 191 T HA 0.187 4.537 4.350 0.000 0.000 0.267 191 T C 0.752 175.440 174.700 -0.020 0.000 0.942 191 T CA 0.564 62.653 62.100 -0.018 0.000 0.883 191 T CB -0.656 68.206 68.868 -0.009 0.000 1.192 191 T HN 0.494 nan 8.240 nan 0.000 0.524 192 S N 1.414 117.098 115.700 -0.025 0.000 2.565 192 S HA 0.792 5.262 4.470 0.000 0.000 0.274 192 S C 0.025 174.615 174.600 -0.018 0.000 1.309 192 S CA -0.364 57.824 58.200 -0.019 0.000 1.043 192 S CB 1.192 64.379 63.200 -0.021 0.000 0.939 192 S HN 0.858 nan 8.310 nan 0.000 0.504 193 A N 2.240 125.058 122.820 -0.004 0.000 2.430 193 A HA 0.819 5.139 4.320 0.000 0.000 0.300 193 A C -0.209 177.389 177.584 0.024 0.000 1.124 193 A CA -0.902 51.144 52.037 0.015 0.000 0.766 193 A CB 1.518 20.526 19.000 0.013 0.000 1.328 193 A HN 0.810 nan 8.150 nan 0.000 0.424 194 T N 1.450 116.038 114.554 0.058 0.000 2.829 194 T HA 0.641 4.991 4.350 0.000 0.000 0.280 194 T C -0.574 174.157 174.700 0.052 0.000 0.999 194 T CA -0.139 61.987 62.100 0.044 0.000 0.983 194 T CB 1.408 70.295 68.868 0.032 0.000 0.968 194 T HN 0.598 nan 8.240 nan 0.000 0.446 195 T N 3.108 117.679 114.554 0.030 0.000 2.824 195 T HA 0.686 5.036 4.350 0.000 0.000 0.282 195 T C -0.055 174.663 174.700 0.030 0.000 0.993 195 T CA -0.813 61.303 62.100 0.027 0.000 0.967 195 T CB 1.304 70.178 68.868 0.009 0.000 0.960 195 T HN 0.754 nan 8.240 nan 0.000 0.441 196 T N -0.376 114.201 114.554 0.038 0.000 2.893 196 T HA 0.850 5.200 4.350 0.000 0.000 0.291 196 T C -0.380 174.347 174.700 0.045 0.000 1.028 196 T CA -0.964 61.159 62.100 0.038 0.000 0.995 196 T CB 1.860 70.751 68.868 0.039 0.000 1.051 196 T HN 0.660 nan 8.240 nan 0.000 0.470 197 T N -1.264 113.321 114.554 0.051 0.000 2.933 197 T HA 0.691 5.041 4.350 0.000 0.000 0.305 197 T C -0.928 173.801 174.700 0.048 0.000 1.092 197 T CA -0.727 61.417 62.100 0.074 0.000 1.008 197 T CB 1.727 70.671 68.868 0.126 0.000 1.102 197 T HN 0.574 nan 8.240 nan 0.000 0.469 198 S N 2.339 118.052 115.700 0.021 0.000 2.552 198 S HA 0.619 5.089 4.470 0.000 0.000 0.314 198 S C -0.660 173.905 174.600 -0.057 0.000 1.099 198 S CA -0.791 57.400 58.200 -0.015 0.000 1.070 198 S CB 0.549 63.728 63.200 -0.034 0.000 0.998 198 S HN 0.665 nan 8.310 nan 0.000 0.474 199 L N 3.107 124.311 121.223 -0.030 0.000 2.305 199 L HA 0.674 5.014 4.340 0.000 0.000 0.284 199 L C 0.649 177.519 176.870 0.000 0.000 1.013 199 L CA -0.603 54.214 54.840 -0.038 0.000 0.819 199 L CB 1.541 43.623 42.059 0.037 0.000 1.227 199 L HN 0.717 nan 8.230 nan 0.000 0.417 200 G N 1.061 109.866 108.800 0.008 0.000 2.417 200 G HA2 0.565 4.525 3.960 0.000 0.000 0.334 200 G HA3 0.565 4.525 3.960 0.000 0.000 0.334 200 G C 0.395 175.376 174.900 0.134 0.000 1.150 200 G CA 0.168 45.302 45.100 0.057 0.000 0.923 200 G HN 0.864 nan 8.290 nan 0.000 0.485 201 G N 0.404 109.248 108.800 0.073 0.000 2.672 201 G HA2 -0.349 3.611 3.960 0.000 0.000 0.324 201 G HA3 -0.349 3.611 3.960 0.000 0.000 0.324 201 G C 1.474 176.383 174.900 0.016 0.000 1.286 201 G CA 0.733 45.861 45.100 0.045 0.000 1.004 201 G HN 1.000 nan 8.290 nan 0.000 0.548 202 L N -0.530 120.657 121.223 -0.060 0.000 2.081 202 L HA -0.075 4.265 4.340 0.000 0.000 0.212 202 L C 2.901 179.679 176.870 -0.154 0.000 1.080 202 L CA 1.894 56.636 54.840 -0.163 0.000 0.754 202 L CB -0.507 41.365 42.059 -0.312 0.000 0.893 202 L HN 0.420 nan 8.230 nan 0.000 0.433 203 F N -0.113 119.803 119.950 -0.056 0.000 2.494 203 F HA -0.180 4.347 4.527 0.000 0.000 0.298 203 F C 2.452 178.227 175.800 -0.042 0.000 1.106 203 F CA 1.248 59.207 58.000 -0.068 0.000 1.452 203 F CB -0.293 38.602 39.000 -0.175 0.000 1.085 203 F HN 0.038 nan 8.300 nan 0.000 0.569 204 K N -0.628 119.841 120.400 0.115 0.000 2.399 204 K HA 0.016 4.336 4.320 0.000 0.000 0.196 204 K C 2.023 178.637 176.600 0.022 0.000 1.117 204 K CA 0.882 57.209 56.287 0.066 0.000 0.965 204 K CB 0.223 32.753 32.500 0.051 0.000 0.983 204 K HN 0.208 nan 8.250 nan 0.000 0.531 205 S N -0.627 115.074 115.700 0.002 0.000 2.460 205 S HA 0.041 4.511 4.470 0.000 0.000 0.226 205 S C 1.036 175.613 174.600 -0.038 0.000 1.057 205 S CA -0.094 58.095 58.200 -0.018 0.000 0.948 205 S CB 0.162 63.350 63.200 -0.020 0.000 0.822 205 S HN 0.062 nan 8.310 nan 0.000 0.512 206 S N 2.027 117.694 115.700 -0.055 0.000 2.494 206 S HA 0.235 4.705 4.470 0.000 0.000 0.312 206 S C 1.017 175.568 174.600 -0.081 0.000 1.121 206 S CA -0.489 57.668 58.200 -0.073 0.000 1.068 206 S CB 0.611 63.750 63.200 -0.102 0.000 1.141 206 S HN 0.396 nan 8.310 nan 0.000 0.527 207 Q N 4.687 124.432 119.800 -0.091 0.000 2.242 207 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 207 Q C 1.674 177.579 176.000 -0.158 0.000 0.992 207 Q CA 2.613 58.322 55.803 -0.156 0.000 0.889 207 Q CB -0.438 28.229 28.738 -0.119 0.000 0.913 207 Q HN 0.876 nan 8.270 nan 0.000 0.422 208 N N -1.663 116.993 118.700 -0.074 0.000 2.109 208 N HA -0.101 4.639 4.740 0.000 0.000 0.188 208 N C 1.415 176.926 175.510 0.003 0.000 1.034 208 N CA 2.283 55.319 53.050 -0.023 0.000 0.846 208 N CB -0.617 37.858 38.487 -0.021 0.000 1.010 208 N HN 0.248 nan 8.380 nan 0.000 0.425 209 T N 0.409 114.935 114.554 -0.046 0.000 2.746 209 T HA -0.141 4.209 4.350 0.000 0.000 0.267 209 T C 1.839 176.605 174.700 0.110 0.000 1.039 209 T CA 1.163 63.222 62.100 -0.068 0.000 1.142 209 T CB -0.353 68.338 68.868 -0.294 0.000 0.866 209 T HN 0.293 nan 8.240 nan 0.000 0.444 210 R N 0.246 120.800 120.500 0.091 0.000 2.119 210 R HA -0.187 4.153 4.340 0.000 0.000 0.246 210 R C 2.201 178.697 176.300 0.326 0.000 1.146 210 R CA 1.928 58.154 56.100 0.211 0.000 0.962 210 R CB -0.322 29.985 30.300 0.011 0.000 0.863 210 R HN 0.637 nan 8.270 nan 0.000 0.442 211 H N -1.000 118.166 119.070 0.161 0.000 2.448 211 H HA 0.014 4.570 4.556 0.000 0.000 0.292 211 H C 1.890 177.290 175.328 0.120 0.000 1.035 211 H CA 0.735 56.855 56.048 0.120 0.000 1.349 211 H CB 0.299 30.102 29.762 0.069 0.000 1.425 211 H HN 0.392 nan 8.280 nan 0.000 0.539 212 E N 0.533 120.893 120.200 0.267 0.000 2.085 212 E HA -0.205 4.145 4.350 0.000 0.000 0.194 212 E C 1.676 178.422 176.600 0.243 0.000 0.994 212 E CA 1.133 57.658 56.400 0.207 0.000 0.801 212 E CB -0.071 29.738 29.700 0.183 0.000 0.743 212 E HN 0.335 nan 8.360 nan 0.000 0.453 213 F N 1.359 121.449 119.950 0.233 0.000 2.051 213 F HA -0.155 4.372 4.527 0.000 0.000 0.296 213 F C 1.941 177.807 175.800 0.110 0.000 1.122 213 F CA 1.365 59.492 58.000 0.212 0.000 1.201 213 F CB -0.385 38.791 39.000 0.293 0.000 0.978 213 F HN -0.102 nan 8.300 nan 0.000 0.472 214 L N 0.258 121.416 121.223 -0.109 0.000 2.261 214 L HA -0.197 4.143 4.340 0.000 0.000 0.216 214 L C 2.671 179.406 176.870 -0.224 0.000 1.114 214 L CA 1.343 56.044 54.840 -0.231 0.000 0.777 214 L CB -0.697 41.407 42.059 0.074 0.000 0.910 214 L HN 0.211 nan 8.230 nan 0.000 0.440 215 R N 0.463 120.888 120.500 -0.125 0.000 2.119 215 R HA -0.066 4.274 4.340 0.000 0.000 0.222 215 R C 2.218 178.432 176.300 -0.143 0.000 1.088 215 R CA 1.076 57.111 56.100 -0.108 0.000 0.984 215 R CB -0.050 30.232 30.300 -0.031 0.000 0.884 215 R HN 0.299 nan 8.270 nan 0.000 0.447 216 A N 0.835 123.558 122.820 -0.163 0.000 2.066 216 A HA 0.094 4.414 4.320 0.000 0.000 0.218 216 A C 0.948 178.282 177.584 -0.416 0.000 1.157 216 A CA 0.285 52.248 52.037 -0.123 0.000 0.670 216 A CB -0.017 18.980 19.000 -0.005 0.000 0.804 216 A HN 0.116 nan 8.150 nan 0.000 0.453 217 V N -0.561 119.040 119.914 -0.522 0.000 3.051 217 V HA 0.366 4.486 4.120 0.000 0.000 0.306 217 V C 0.928 176.716 176.094 -0.510 0.000 1.083 217 V CA 0.125 62.111 62.300 -0.524 0.000 1.104 217 V CB 0.770 32.299 31.823 -0.489 0.000 1.027 217 V HN 0.767 nan 8.190 nan 0.000 0.483 218 R N 2.309 122.573 120.500 -0.392 0.000 2.979 218 R HA -0.145 4.195 4.340 0.000 0.000 0.272 218 R C -0.786 175.367 176.300 -0.244 0.000 0.981 218 R CA 0.334 56.287 56.100 -0.245 0.000 0.653 218 R CB -2.496 27.706 30.300 -0.164 0.000 1.397 218 R HN 0.855 nan 8.270 nan 0.000 0.416 219 H N 2.717 121.786 119.070 -0.002 0.000 2.638 219 H HA 0.127 4.683 4.556 0.000 0.000 0.242 219 H C 0.031 175.389 175.328 0.050 0.000 1.610 219 H CA -0.468 55.593 56.048 0.021 0.000 1.275 219 H CB 0.205 29.969 29.762 0.004 0.000 1.583 219 H HN 0.295 nan 8.280 nan 0.000 0.556 220 H N 4.373 123.487 119.070 0.074 0.000 3.440 220 H HA -0.073 4.483 4.556 0.000 0.000 0.232 220 H C -0.218 175.138 175.328 0.046 0.000 1.130 220 H CA 0.445 56.519 56.048 0.043 0.000 1.459 220 H CB -0.659 29.115 29.762 0.020 0.000 1.607 220 H HN 0.691 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.723 118.700 0.039 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.084 53.050 0.058 0.000 0.885 221 N CB 0.000 38.549 38.487 0.103 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667