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 1gtp_1_H 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.140 114.566 115.700 0.010 0.000 6.434 2 S HA 0.139 nan 4.470 nan 0.000 0.095 2 S C -1.093 173.517 174.600 0.017 0.000 1.248 2 S CA 0.243 58.452 58.200 0.014 0.000 1.312 2 S CB 0.798 64.003 63.200 0.009 0.000 1.909 2 S HN -0.344 7.972 8.310 0.009 0.000 0.583 3 L N 2.476 123.702 121.223 0.004 0.000 2.325 3 L HA 0.233 nan 4.340 nan 0.000 0.278 3 L C -0.302 176.560 176.870 -0.013 0.000 1.023 3 L CA -0.576 54.262 54.840 -0.002 0.000 0.811 3 L CB 1.601 43.639 42.059 -0.035 0.000 1.249 3 L HN -0.234 7.994 8.230 -0.004 0.000 0.431 4 S N 2.982 118.677 115.700 -0.008 0.000 2.624 4 S HA 0.136 nan 4.470 nan 0.000 0.263 4 S C 0.785 175.361 174.600 -0.040 0.000 1.287 4 S CA -0.653 57.544 58.200 -0.005 0.000 0.990 4 S CB 1.231 64.451 63.200 0.032 0.000 0.950 4 S HN 0.299 8.613 8.310 0.006 0.000 0.561 5 K N 2.381 122.766 120.400 -0.026 0.000 2.063 5 K HA -0.374 nan 4.320 nan 0.000 0.208 5 K C 2.311 178.871 176.600 -0.067 0.000 1.048 5 K CA 3.512 59.776 56.287 -0.039 0.000 0.928 5 K CB -0.233 32.256 32.500 -0.019 0.000 0.713 5 K HN 0.682 8.927 8.250 -0.009 0.000 0.442 6 E N -1.165 119.004 120.200 -0.050 0.000 2.031 6 E HA -0.288 nan 4.350 nan 0.000 0.193 6 E C 1.981 178.379 176.600 -0.336 0.000 0.994 6 E CA 3.039 59.393 56.400 -0.076 0.000 0.800 6 E CB -0.871 28.887 29.700 0.097 0.000 0.752 6 E HN 0.137 8.480 8.360 -0.012 0.010 0.447 7 A N -0.958 121.584 122.820 -0.463 0.000 1.892 7 A HA -0.348 nan 4.320 nan 0.000 0.218 7 A C 2.078 179.393 177.584 -0.448 0.000 1.188 7 A CA 3.020 54.619 52.037 -0.730 0.000 0.631 7 A CB -0.939 17.873 19.000 -0.313 0.000 0.822 7 A HN -0.480 7.535 8.150 -0.225 0.000 0.447 8 A N -1.508 121.157 122.820 -0.259 0.000 1.865 8 A HA -0.343 nan 4.320 nan 0.000 0.217 8 A C 2.049 179.535 177.584 -0.163 0.000 1.191 8 A CA 3.057 54.987 52.037 -0.179 0.000 0.623 8 A CB -0.852 18.084 19.000 -0.107 0.000 0.826 8 A HN -0.199 7.830 8.150 -0.203 0.000 0.444 9 L N -1.766 119.369 121.223 -0.146 0.000 1.971 9 L HA -0.512 nan 4.340 nan 0.000 0.215 9 L C 2.301 179.107 176.870 -0.105 0.000 1.072 9 L CA 3.380 58.156 54.840 -0.107 0.000 0.758 9 L CB -0.435 41.579 42.059 -0.075 0.000 0.889 9 L HN -0.099 8.044 8.230 -0.144 0.000 0.433 10 V N -1.212 118.626 119.914 -0.127 0.000 2.287 10 V HA -0.557 nan 4.120 nan 0.000 0.248 10 V C 1.993 178.093 176.094 0.009 0.000 1.053 10 V CA 4.656 66.944 62.300 -0.020 0.000 1.027 10 V CB -1.074 30.750 31.823 0.000 0.000 0.646 10 V HN 0.138 8.207 8.190 -0.202 0.000 0.447 11 H N -0.369 118.532 119.070 -0.280 0.000 2.319 11 H HA -0.442 nan 4.556 nan 0.000 0.299 11 H C 1.946 177.159 175.328 -0.192 0.000 1.092 11 H CA 3.768 59.571 56.048 -0.408 0.000 1.302 11 H CB -0.128 29.086 29.762 -0.913 0.000 1.373 11 H HN 0.073 8.208 8.280 -0.241 0.000 0.497 12 E N -0.882 119.124 120.200 -0.323 0.000 2.058 12 E HA -0.478 nan 4.350 nan 0.000 0.194 12 E C 2.286 178.767 176.600 -0.198 0.000 0.997 12 E CA 3.002 59.226 56.400 -0.294 0.000 0.801 12 E CB -0.157 29.442 29.700 -0.168 0.000 0.746 12 E HN -0.042 8.195 8.360 -0.204 0.000 0.450 13 A N -0.094 122.654 122.820 -0.120 0.000 1.892 13 A HA -0.286 nan 4.320 nan 0.000 0.218 13 A C 2.222 179.769 177.584 -0.063 0.000 1.188 13 A CA 3.231 55.226 52.037 -0.070 0.000 0.631 13 A CB -0.762 18.217 19.000 -0.035 0.000 0.822 13 A HN 0.169 8.253 8.150 -0.109 0.000 0.447 14 L N -2.525 118.672 121.223 -0.044 0.000 2.017 14 L HA -0.436 nan 4.340 nan 0.000 0.208 14 L C 2.346 179.187 176.870 -0.049 0.000 1.073 14 L CA 3.194 58.029 54.840 -0.008 0.000 0.745 14 L CB -0.400 41.726 42.059 0.111 0.000 0.894 14 L HN -0.071 8.140 8.230 -0.031 0.000 0.432 15 V N -1.133 118.694 119.914 -0.146 0.000 2.332 15 V HA -0.475 nan 4.120 nan 0.000 0.248 15 V C 2.667 178.703 176.094 -0.096 0.000 1.055 15 V CA 3.935 66.145 62.300 -0.149 0.000 1.038 15 V CB -1.343 30.304 31.823 -0.293 0.000 0.651 15 V HN -0.055 7.991 8.190 -0.241 0.000 0.450 16 A N 0.913 123.673 122.820 -0.101 0.000 1.865 16 A HA -0.283 nan 4.320 nan 0.000 0.217 16 A C 1.590 179.147 177.584 -0.045 0.000 1.191 16 A CA 3.065 55.061 52.037 -0.068 0.000 0.623 16 A CB -0.456 18.505 19.000 -0.066 0.000 0.826 16 A HN 0.416 8.488 8.150 -0.130 0.000 0.444 17 R N -3.017 117.459 120.500 -0.040 0.000 2.316 17 R HA 0.011 nan 4.340 nan 0.000 0.202 17 R C 0.069 176.359 176.300 -0.018 0.000 1.029 17 R CA -0.818 55.266 56.100 -0.026 0.000 1.018 17 R CB -0.207 30.078 30.300 -0.024 0.000 0.888 17 R HN -0.159 8.083 8.270 -0.047 0.000 0.471 18 G N -2.349 106.439 108.800 -0.019 0.000 2.221 18 G HA2 -0.342 nan 3.960 nan 0.000 0.265 18 G HA3 -0.342 nan 3.960 nan 0.000 0.265 18 G C -0.002 174.902 174.900 0.007 0.000 1.041 18 G CA 0.727 45.823 45.100 -0.007 0.000 0.807 18 G HN -0.315 7.744 8.290 -0.031 0.213 0.502 19 L N -2.549 118.679 121.223 0.010 0.000 2.728 19 L HA 0.199 nan 4.340 nan 0.000 0.238 19 L C -0.798 176.106 176.870 0.058 0.000 1.143 19 L CA -0.945 53.907 54.840 0.020 0.000 0.937 19 L CB 0.259 42.316 42.059 -0.003 0.000 1.225 19 L HN -0.110 8.099 8.230 0.001 0.022 0.507 20 E N -1.614 118.635 120.200 0.082 0.000 2.390 20 E HA -0.059 nan 4.350 nan 0.000 0.261 20 E C -0.066 176.615 176.600 0.135 0.000 1.076 20 E CA -0.256 56.240 56.400 0.159 0.000 0.905 20 E CB 1.212 31.021 29.700 0.181 0.000 0.984 20 E HN -0.609 7.720 8.360 0.052 0.063 0.427 21 T N 4.566 119.219 114.554 0.165 0.000 2.888 21 T HA 0.159 nan 4.350 nan 0.000 0.301 21 T C -1.857 172.895 174.700 0.087 0.000 1.001 21 T CA -0.504 61.659 62.100 0.104 0.000 1.147 21 T CB -0.195 68.722 68.868 0.083 0.000 0.931 21 T HN 0.243 8.623 8.240 0.234 0.000 0.541 22 P HA -0.115 nan 4.420 nan 0.000 0.252 22 P C -1.448 175.873 177.300 0.036 0.000 1.183 22 P CA 0.540 63.666 63.100 0.044 0.000 0.973 22 P CB -0.293 31.426 31.700 0.031 0.000 0.990 23 L N 2.754 124.008 121.223 0.053 0.000 2.362 23 L HA 0.313 nan 4.340 nan 0.000 0.271 23 L C -0.239 176.654 176.870 0.038 0.000 1.002 23 L CA -0.667 54.200 54.840 0.045 0.000 0.818 23 L CB 2.327 44.430 42.059 0.074 0.000 1.298 23 L HN -0.047 8.224 8.230 0.069 0.000 0.420 24 R N 3.238 123.750 120.500 0.020 0.000 2.532 24 R HA 0.428 nan 4.340 nan 0.000 0.295 24 R C -1.959 174.347 176.300 0.011 0.000 0.968 24 R CA -2.637 53.470 56.100 0.010 0.000 0.916 24 R CB 0.556 30.853 30.300 -0.005 0.000 1.124 24 R HN 0.197 8.475 8.270 0.013 0.000 0.463 25 P HA 0.091 nan 4.420 nan 0.000 0.268 25 P C -2.025 175.269 177.300 -0.011 0.000 1.205 25 P CA -1.050 62.053 63.100 0.005 0.000 0.771 25 P CB -0.066 31.635 31.700 0.001 0.000 0.858 26 P HA -0.040 nan 4.420 nan 0.000 0.257 26 P C -0.162 177.109 177.300 -0.049 0.000 1.189 26 P CA 0.061 63.158 63.100 -0.006 0.000 0.780 26 P CB 0.433 32.143 31.700 0.018 0.000 0.772 27 V N 3.787 123.649 119.914 -0.087 0.000 2.453 27 V HA -0.216 nan 4.120 nan 0.000 0.252 27 V C 0.617 176.419 176.094 -0.486 0.000 1.068 27 V CA 1.683 63.837 62.300 -0.244 0.000 1.070 27 V CB -0.359 31.348 31.823 -0.193 0.000 0.664 27 V HN 0.372 8.533 8.190 -0.048 0.000 0.461 28 H N -4.126 114.956 119.070 0.020 0.000 3.079 28 H HA 0.178 nan 4.556 nan 0.000 0.356 28 H C -1.291 174.050 175.328 0.023 0.000 1.221 28 H CA -1.301 54.759 56.048 0.020 0.000 1.185 28 H CB 2.405 32.179 29.762 0.021 0.000 1.882 28 H HN -0.521 7.740 8.280 0.011 0.025 0.543 29 E N 3.364 123.663 120.200 0.166 0.000 1.985 29 E HA -0.010 nan 4.350 nan 0.000 0.268 29 E C -0.787 175.865 176.600 0.085 0.000 1.219 29 E CA 0.329 56.787 56.400 0.096 0.000 0.942 29 E CB -0.427 29.316 29.700 0.071 0.000 1.045 29 E HN 0.208 8.682 8.360 0.190 0.000 0.413 30 M N 4.545 124.194 119.600 0.082 0.000 2.472 30 M HA 0.137 nan 4.480 nan 0.000 0.331 30 M C -0.347 175.987 176.300 0.056 0.000 1.170 30 M CA -0.716 54.625 55.300 0.068 0.000 1.009 30 M CB 2.175 34.821 32.600 0.077 0.000 1.672 30 M HN -0.326 8.014 8.290 0.082 0.000 0.453 31 D N 2.175 122.603 120.400 0.047 0.000 2.372 31 D HA 0.090 nan 4.640 nan 0.000 0.243 31 D C 0.521 176.852 176.300 0.050 0.000 1.121 31 D CA 0.290 54.316 54.000 0.043 0.000 0.898 31 D CB 0.913 41.734 40.800 0.035 0.000 1.202 31 D HN 0.132 8.528 8.370 0.044 0.000 0.428 32 N N 2.124 120.854 118.700 0.050 0.000 2.272 32 N HA -0.370 nan 4.740 nan 0.000 0.185 32 N C 1.753 177.298 175.510 0.059 0.000 1.014 32 N CA 3.264 56.348 53.050 0.058 0.000 0.870 32 N CB -0.187 38.332 38.487 0.054 0.000 0.975 32 N HN 0.559 8.966 8.380 0.045 0.000 0.433 33 E N -1.888 118.341 120.200 0.048 0.000 2.051 33 E HA -0.306 nan 4.350 nan 0.000 0.192 33 E C 2.248 178.880 176.600 0.054 0.000 0.991 33 E CA 4.012 60.439 56.400 0.046 0.000 0.799 33 E CB -0.463 29.256 29.700 0.032 0.000 0.748 33 E HN 0.586 8.945 8.360 0.042 0.026 0.449 34 T N -2.867 111.718 114.554 0.052 0.000 2.821 34 T HA -0.161 nan 4.350 nan 0.000 0.267 34 T C 2.155 176.898 174.700 0.071 0.000 1.046 34 T CA 3.343 65.476 62.100 0.055 0.000 1.139 34 T CB -0.780 68.116 68.868 0.046 0.000 0.871 34 T HN -0.610 7.577 8.240 0.047 0.082 0.454 35 R N 1.509 122.055 120.500 0.077 0.000 2.081 35 R HA -0.371 nan 4.340 nan 0.000 0.235 35 R C 2.225 178.588 176.300 0.105 0.000 1.131 35 R CA 3.845 60.001 56.100 0.094 0.000 0.960 35 R CB -0.208 30.148 30.300 0.093 0.000 0.856 35 R HN -0.131 8.182 8.270 0.070 0.000 0.436 36 K N -0.432 120.027 120.400 0.097 0.000 2.009 36 K HA -0.371 nan 4.320 nan 0.000 0.210 36 K C 2.475 179.135 176.600 0.100 0.000 1.049 36 K CA 3.464 59.811 56.287 0.100 0.000 0.929 36 K CB -0.244 32.311 32.500 0.092 0.000 0.714 36 K HN 0.127 8.430 8.250 0.087 0.000 0.440 37 S N 0.182 115.941 115.700 0.098 0.000 2.370 37 S HA -0.333 nan 4.470 nan 0.000 0.226 37 S C 2.289 176.926 174.600 0.062 0.000 1.033 37 S CA 3.251 61.508 58.200 0.095 0.000 1.011 37 S CB -0.292 62.959 63.200 0.085 0.000 0.852 37 S HN -0.169 8.195 8.310 0.089 0.000 0.457 38 L N 2.039 123.311 121.223 0.081 0.000 2.017 38 L HA -0.354 nan 4.340 nan 0.000 0.208 38 L C 2.233 179.213 176.870 0.183 0.000 1.073 38 L CA 3.034 57.937 54.840 0.104 0.000 0.745 38 L CB -0.385 41.759 42.059 0.141 0.000 0.894 38 L HN 0.005 8.287 8.230 0.086 0.000 0.432 39 I N -1.112 119.566 120.570 0.180 0.000 2.163 39 I HA -0.628 nan 4.170 nan 0.000 0.243 39 I C 1.691 177.866 176.117 0.095 0.000 1.085 39 I CA 4.101 65.513 61.300 0.187 0.000 1.347 39 I CB -0.488 37.603 38.000 0.152 0.000 1.044 39 I HN 0.237 8.536 8.210 0.147 0.000 0.408 40 A N -1.129 121.697 122.820 0.011 0.000 1.908 40 A HA -0.338 nan 4.320 nan 0.000 0.218 40 A C 2.121 179.631 177.584 -0.123 0.000 1.181 40 A CA 3.460 55.430 52.037 -0.112 0.000 0.627 40 A CB -1.093 17.788 19.000 -0.199 0.000 0.818 40 A HN 0.543 8.716 8.150 0.037 0.000 0.445 41 G N -2.001 106.744 108.800 -0.092 0.000 2.421 41 G HA2 -0.375 nan 3.960 nan 0.000 0.216 41 G HA3 -0.375 nan 3.960 nan 0.000 0.216 41 G C 1.399 176.207 174.900 -0.153 0.000 1.171 41 G CA 2.140 47.152 45.100 -0.146 0.000 0.775 41 G HN 0.023 8.198 8.290 -0.050 0.085 0.543 42 H N 2.674 121.729 119.070 -0.025 0.000 2.387 42 H HA -0.184 nan 4.556 nan 0.000 0.299 42 H C 2.604 177.920 175.328 -0.021 0.000 1.090 42 H CA 3.885 59.926 56.048 -0.011 0.000 1.332 42 H CB -0.025 29.744 29.762 0.012 0.000 1.386 42 H HN -0.299 7.906 8.280 -0.015 0.066 0.516 43 M N -1.295 118.347 119.600 0.070 0.000 2.175 43 M HA -0.217 nan 4.480 nan 0.000 0.264 43 M C 2.366 178.651 176.300 -0.025 0.000 1.063 43 M CA 1.837 57.142 55.300 0.007 0.000 1.119 43 M CB -1.421 31.146 32.600 -0.054 0.000 1.377 43 M HN 0.395 8.647 8.290 0.071 0.080 0.415 44 T N 2.967 117.484 114.554 -0.060 0.000 2.720 44 T HA -0.361 nan 4.350 nan 0.000 0.268 44 T C 2.313 176.990 174.700 -0.038 0.000 1.037 44 T CA 5.305 67.364 62.100 -0.068 0.000 1.144 44 T CB -0.769 68.043 68.868 -0.094 0.000 0.864 44 T HN 0.338 8.451 8.240 -0.079 0.079 0.444 45 E N 1.038 121.220 120.200 -0.030 0.000 2.047 45 E HA -0.268 nan 4.350 nan 0.000 0.191 45 E C 2.291 178.895 176.600 0.007 0.000 0.987 45 E CA 2.763 59.155 56.400 -0.013 0.000 0.799 45 E CB -0.683 29.012 29.700 -0.009 0.000 0.752 45 E HN -0.406 7.929 8.360 -0.042 0.000 0.449 46 I N 0.491 121.075 120.570 0.022 0.000 2.163 46 I HA -0.559 nan 4.170 nan 0.000 0.243 46 I C 2.184 178.309 176.117 0.014 0.000 1.085 46 I CA 3.875 65.191 61.300 0.026 0.000 1.347 46 I CB -0.158 37.866 38.000 0.040 0.000 1.044 46 I HN -0.156 8.072 8.210 0.032 0.000 0.408 47 M N -1.862 117.740 119.600 0.004 0.000 2.108 47 M HA -0.538 nan 4.480 nan 0.000 0.261 47 M C 2.380 178.679 176.300 -0.002 0.000 1.066 47 M CA 4.281 59.581 55.300 -0.001 0.000 1.107 47 M CB -0.340 32.252 32.600 -0.013 0.000 1.356 47 M HN 0.050 8.340 8.290 -0.001 0.000 0.406 48 Q N -0.872 118.925 119.800 -0.006 0.000 2.119 48 Q HA -0.247 nan 4.340 nan 0.000 0.201 48 Q C 3.301 179.301 176.000 0.000 0.000 0.972 48 Q CA 2.867 58.667 55.803 -0.005 0.000 0.847 48 Q CB -0.071 28.662 28.738 -0.010 0.000 0.903 48 Q HN -0.324 7.941 8.270 -0.009 0.000 0.433 49 L N -0.242 120.983 121.223 0.004 0.000 2.191 49 L HA -0.286 nan 4.340 nan 0.000 0.212 49 L C 1.418 178.293 176.870 0.008 0.000 1.103 49 L CA 2.787 57.631 54.840 0.007 0.000 0.769 49 L CB -0.075 41.991 42.059 0.012 0.000 0.908 49 L HN 0.078 8.233 8.230 0.005 0.077 0.438 50 L N -4.876 116.352 121.223 0.009 0.000 2.591 50 L HA -0.031 nan 4.340 nan 0.000 0.228 50 L C -0.113 176.761 176.870 0.007 0.000 1.133 50 L CA 0.108 54.954 54.840 0.010 0.000 0.880 50 L CB 0.090 42.156 42.059 0.013 0.000 1.033 50 L HN -0.529 7.565 8.230 0.008 0.141 0.450 51 N N -3.717 114.985 118.700 0.004 0.000 2.818 51 N HA -0.326 nan 4.740 nan 0.000 0.250 51 N C -0.586 174.925 175.510 0.001 0.000 1.108 51 N CA 1.139 54.191 53.050 0.003 0.000 0.745 51 N CB -1.524 36.965 38.487 0.003 0.000 1.104 51 N HN -0.131 8.028 8.380 0.004 0.223 0.557 52 L N -0.448 120.775 121.223 0.001 0.000 2.367 52 L HA 0.043 nan 4.340 nan 0.000 0.275 52 L C 0.138 177.006 176.870 -0.003 0.000 1.129 52 L CA -0.097 54.743 54.840 -0.001 0.000 0.839 52 L CB 0.426 42.484 42.059 -0.001 0.000 1.133 52 L HN -0.585 7.619 8.230 0.001 0.026 0.453 53 D N 3.961 124.360 120.400 -0.002 0.000 2.455 53 D HA -0.017 nan 4.640 nan 0.000 0.234 53 D C 0.813 177.111 176.300 -0.003 0.000 1.224 53 D CA -0.776 53.223 54.000 -0.003 0.000 0.999 53 D CB -0.655 40.144 40.800 -0.001 0.000 1.072 53 D HN 0.311 8.681 8.370 -0.001 0.000 0.514 54 L N 4.283 125.502 121.223 -0.006 0.000 2.651 54 L HA -0.234 nan 4.340 nan 0.000 0.236 54 L C 0.438 177.307 176.870 -0.002 0.000 1.173 54 L CA 1.557 56.393 54.840 -0.007 0.000 0.843 54 L CB -0.821 41.230 42.059 -0.014 0.000 0.964 54 L HN -0.092 8.109 8.230 -0.007 0.025 0.454 55 A N -1.625 121.195 122.820 -0.001 0.000 2.067 55 A HA -0.094 nan 4.320 nan 0.000 0.217 55 A C 0.419 178.004 177.584 0.002 0.000 1.156 55 A CA 0.199 52.237 52.037 0.001 0.000 0.683 55 A CB 0.498 19.498 19.000 0.000 0.000 0.808 55 A HN -0.616 7.678 8.150 -0.002 -0.145 0.455 56 D N 0.071 120.472 120.400 0.001 0.000 2.450 56 D HA -0.143 nan 4.640 nan 0.000 0.247 56 D C 1.181 177.483 176.300 0.003 0.000 1.162 56 D CA 0.749 54.750 54.000 0.001 0.000 0.879 56 D CB 1.486 42.286 40.800 0.000 0.000 1.163 56 D HN -0.584 7.751 8.370 -0.000 0.035 0.472 57 D N 6.530 126.932 120.400 0.003 0.000 2.172 57 D HA -0.403 nan 4.640 nan 0.000 0.196 57 D C 1.662 177.964 176.300 0.004 0.000 0.999 57 D CA 3.399 57.402 54.000 0.004 0.000 0.856 57 D CB -0.398 40.403 40.800 0.002 0.000 0.934 57 D HN 0.429 8.800 8.370 0.002 0.000 0.453 58 S N -0.478 115.222 115.700 0.001 0.000 2.406 58 S HA -0.159 nan 4.470 nan 0.000 0.228 58 S C 1.879 176.479 174.600 0.001 0.000 1.020 58 S CA 2.699 60.899 58.200 0.000 0.000 0.965 58 S CB 0.150 63.349 63.200 -0.002 0.000 0.798 58 S HN -0.601 7.835 8.310 0.001 -0.126 0.488 59 L N 0.489 121.713 121.223 0.000 0.000 2.307 59 L HA -0.094 nan 4.340 nan 0.000 0.211 59 L C 2.269 179.140 176.870 0.001 0.000 1.099 59 L CA 1.304 56.143 54.840 -0.002 0.000 0.816 59 L CB -0.010 42.047 42.059 -0.004 0.000 0.952 59 L HN -0.523 7.759 8.230 0.001 -0.051 0.455 60 M N 1.056 120.661 119.600 0.008 0.000 2.204 60 M HA -0.538 nan 4.480 nan 0.000 0.255 60 M C 1.206 177.532 176.300 0.042 0.000 1.073 60 M CA 4.031 59.343 55.300 0.019 0.000 1.084 60 M CB 0.016 32.630 32.600 0.022 0.000 1.289 60 M HN 0.161 8.455 8.290 0.007 0.000 0.419 61 E N -5.101 115.130 120.200 0.053 0.000 2.502 61 E HA -0.027 nan 4.350 nan 0.000 0.194 61 E C 1.648 178.289 176.600 0.067 0.000 1.062 61 E CA 0.867 57.328 56.400 0.102 0.000 0.867 61 E CB -0.059 29.683 29.700 0.071 0.000 0.888 61 E HN 0.208 8.588 8.360 0.034 0.000 0.510 62 T N 3.066 117.628 114.554 0.012 0.000 2.665 62 T HA -0.172 nan 4.350 nan 0.000 0.268 62 T C -0.636 174.030 174.700 -0.056 0.000 1.035 62 T CA 6.562 68.651 62.100 -0.019 0.000 1.151 62 T CB -2.371 66.481 68.868 -0.026 0.000 0.862 62 T HN -0.137 7.948 8.240 0.007 0.160 0.438 63 P HA -0.234 nan 4.420 nan 0.000 0.216 63 P C 1.876 179.058 177.300 -0.196 0.000 1.150 63 P CA 3.617 66.608 63.100 -0.182 0.000 0.843 63 P CB -0.236 31.308 31.700 -0.259 0.000 0.787 64 H N -2.042 117.001 119.070 -0.045 0.000 2.333 64 H HA -0.148 nan 4.556 nan 0.000 0.302 64 H C 2.566 177.861 175.328 -0.055 0.000 1.075 64 H CA 4.109 60.133 56.048 -0.040 0.000 1.348 64 H CB -0.003 29.744 29.762 -0.026 0.000 1.393 64 H HN -0.600 7.600 8.280 -0.099 0.020 0.509 65 R N -0.106 120.432 120.500 0.064 0.000 2.091 65 R HA -0.392 nan 4.340 nan 0.000 0.238 65 R C 2.636 178.898 176.300 -0.063 0.000 1.136 65 R CA 3.827 59.928 56.100 0.002 0.000 0.959 65 R CB -0.235 30.061 30.300 -0.006 0.000 0.856 65 R HN -0.062 8.256 8.270 0.080 0.000 0.437 66 I N -0.934 119.558 120.570 -0.130 0.000 2.202 66 I HA -0.451 nan 4.170 nan 0.000 0.242 66 I C 1.353 177.228 176.117 -0.404 0.000 1.091 66 I CA 3.686 64.806 61.300 -0.300 0.000 1.368 66 I CB -0.310 37.477 38.000 -0.354 0.000 1.058 66 I HN 0.357 8.504 8.210 -0.104 0.000 0.410 67 A N -0.517 122.164 122.820 -0.232 0.000 1.908 67 A HA -0.392 nan 4.320 nan 0.000 0.218 67 A C 1.550 179.139 177.584 0.007 0.000 1.181 67 A CA 3.467 55.441 52.037 -0.105 0.000 0.627 67 A CB -1.024 17.969 19.000 -0.012 0.000 0.818 67 A HN -0.343 7.706 8.150 -0.169 0.000 0.445 68 K N -1.363 119.043 120.400 0.010 0.000 2.057 68 K HA -0.311 nan 4.320 nan 0.000 0.206 68 K C 2.034 178.656 176.600 0.037 0.000 1.050 68 K CA 2.986 59.295 56.287 0.035 0.000 0.935 68 K CB -0.026 32.488 32.500 0.024 0.000 0.715 68 K HN -0.083 8.167 8.250 0.000 0.000 0.439 69 M N 0.185 119.789 119.600 0.007 0.000 2.080 69 M HA -0.437 nan 4.480 nan 0.000 0.260 69 M C 2.418 178.773 176.300 0.091 0.000 1.068 69 M CA 3.734 59.042 55.300 0.014 0.000 1.109 69 M CB -0.004 32.590 32.600 -0.011 0.000 1.342 69 M HN -0.250 8.020 8.290 -0.032 0.000 0.405 70 Y N -1.927 118.344 120.300 -0.049 0.000 2.049 70 Y HA -0.399 nan 4.550 nan 0.000 0.277 70 Y C 2.635 178.616 175.900 0.136 0.000 1.143 70 Y CA 1.726 59.859 58.100 0.056 0.000 1.115 70 Y CB -1.321 37.317 38.460 0.296 0.000 0.975 70 Y HN -0.171 8.227 8.280 0.196 0.000 0.487 71 V N -1.294 118.805 119.914 0.309 0.000 2.261 71 V HA -0.413 nan 4.120 nan 0.000 0.246 71 V C 1.902 178.062 176.094 0.109 0.000 1.047 71 V CA 3.578 65.992 62.300 0.191 0.000 1.015 71 V CB -0.720 31.193 31.823 0.149 0.000 0.642 71 V HN -0.334 8.040 8.190 0.306 0.000 0.446 72 D N -4.079 116.366 120.400 0.075 0.000 2.240 72 D HA 0.059 nan 4.640 nan 0.000 0.206 72 D C 1.128 177.429 176.300 0.001 0.000 0.963 72 D CA 2.286 56.306 54.000 0.034 0.000 0.863 72 D CB 0.619 41.434 40.800 0.025 0.000 0.973 72 D HN 0.106 8.421 8.370 0.083 0.105 0.501 73 E N -0.909 119.278 120.200 -0.022 0.000 2.587 73 E HA 0.137 nan 4.350 nan 0.000 0.260 73 E C 2.488 178.996 176.600 -0.153 0.000 0.928 73 E CA 0.874 57.228 56.400 -0.075 0.000 1.084 73 E CB 1.225 30.880 29.700 -0.075 0.000 2.100 73 E HN -0.363 7.889 8.360 -0.000 0.108 0.551 74 I N -2.626 117.779 120.570 -0.274 0.000 2.502 74 I HA -0.346 nan 4.170 nan 0.000 0.258 74 I C 0.237 176.026 176.117 -0.547 0.000 1.172 74 I CA 2.971 63.980 61.300 -0.484 0.000 1.430 74 I CB 0.114 37.689 38.000 -0.707 0.000 1.086 74 I HN -0.398 7.670 8.210 -0.237 0.000 0.440 75 F N -4.064 115.795 119.950 -0.152 0.000 2.735 75 F HA 0.384 nan 4.527 nan 0.000 0.308 75 F C 0.877 176.570 175.800 -0.179 0.000 1.112 75 F CA -2.740 55.139 58.000 -0.203 0.000 1.235 75 F CB -0.058 38.814 39.000 -0.212 0.000 1.027 75 F HN -0.683 7.454 8.300 -0.213 0.035 0.528 76 S N 2.822 118.504 115.700 -0.030 0.000 2.442 76 S HA -0.276 nan 4.470 nan 0.000 0.236 76 S C 2.534 177.028 174.600 -0.177 0.000 1.007 76 S CA 3.440 61.608 58.200 -0.053 0.000 0.965 76 S CB -0.470 62.708 63.200 -0.036 0.000 0.773 76 S HN 0.387 8.495 8.310 -0.074 0.158 0.504 77 G N 2.192 110.760 108.800 -0.386 0.000 2.470 77 G HA2 -0.226 nan 3.960 nan 0.000 0.220 77 G HA3 -0.226 nan 3.960 nan 0.000 0.220 77 G C 0.257 174.615 174.900 -0.903 0.000 1.121 77 G CA 1.654 46.143 45.100 -1.019 0.000 0.766 77 G HN 0.076 8.157 8.290 -0.295 0.032 0.553 78 L N -2.156 118.827 121.223 -0.401 0.000 2.362 78 L HA -0.242 nan 4.340 nan 0.000 0.219 78 L C -0.103 176.672 176.870 -0.159 0.000 1.134 78 L CA 1.049 55.742 54.840 -0.247 0.000 0.807 78 L CB -0.078 41.909 42.059 -0.120 0.000 0.927 78 L HN -0.716 7.314 8.230 -0.264 0.041 0.447 79 D N -1.564 118.767 120.400 -0.115 0.000 2.427 79 D HA 0.154 nan 4.640 nan 0.000 0.226 79 D C -0.225 176.144 176.300 0.115 0.000 1.076 79 D CA -1.905 52.111 54.000 0.026 0.000 0.849 79 D CB 0.473 41.302 40.800 0.048 0.000 1.052 79 D HN -0.558 7.562 8.370 -0.150 0.160 0.515 80 Y N 5.108 125.503 120.300 0.158 0.000 2.716 80 Y HA -0.335 nan 4.550 nan 0.000 0.302 80 Y C 0.919 176.867 175.900 0.079 0.000 1.160 80 Y CA 2.004 60.196 58.100 0.153 0.000 1.362 80 Y CB -0.754 37.681 38.460 -0.042 0.000 0.988 80 Y HN 0.550 9.028 8.280 0.330 0.000 0.546 81 A N -0.333 122.595 122.820 0.179 0.000 2.119 81 A HA -0.139 nan 4.320 nan 0.000 0.216 81 A C 0.799 178.445 177.584 0.103 0.000 1.152 81 A CA 2.019 54.125 52.037 0.114 0.000 0.708 81 A CB -0.746 18.304 19.000 0.083 0.000 0.805 81 A HN -0.246 8.204 8.150 0.167 -0.201 0.460 82 N N -2.463 116.322 118.700 0.141 0.000 2.280 82 N HA 0.045 nan 4.740 nan 0.000 0.192 82 N C -0.852 174.669 175.510 0.018 0.000 1.109 82 N CA -0.333 52.790 53.050 0.121 0.000 0.855 82 N CB 1.097 39.692 38.487 0.180 0.000 0.974 82 N HN -0.296 8.049 8.380 0.196 0.153 0.482 83 F N 3.350 123.105 119.950 -0.325 0.000 2.578 83 F HA -0.082 nan 4.527 nan 0.000 0.376 83 F C -1.754 173.828 175.800 -0.363 0.000 1.085 83 F CA -1.648 55.903 58.000 -0.748 0.000 1.260 83 F CB 1.153 39.788 39.000 -0.608 0.000 1.095 83 F HN -0.786 7.390 8.300 0.097 0.182 0.573 84 P HA 0.005 nan 4.420 nan 0.000 0.270 84 P C -1.957 175.218 177.300 -0.207 0.000 1.223 84 P CA -0.540 62.316 63.100 -0.407 0.000 0.785 84 P CB 0.767 32.185 31.700 -0.470 0.000 0.923 85 K N -0.476 119.864 120.400 -0.101 0.000 2.258 85 K HA 0.073 nan 4.320 nan 0.000 0.284 85 K C -0.631 175.948 176.600 -0.035 0.000 1.051 85 K CA -0.424 55.848 56.287 -0.025 0.000 0.923 85 K CB 0.710 33.201 32.500 -0.017 0.000 1.046 85 K HN 0.150 8.336 8.250 -0.107 0.000 0.474 86 I N 3.690 124.266 120.570 0.010 0.000 2.331 86 I HA 0.075 nan 4.170 nan 0.000 0.292 86 I C -0.830 175.291 176.117 0.007 0.000 0.998 86 I CA -0.913 60.390 61.300 0.005 0.000 1.267 86 I CB 1.141 39.172 38.000 0.052 0.000 1.386 86 I HN 0.319 8.560 8.210 0.051 0.000 0.476 87 T N 5.754 120.306 114.554 -0.003 0.000 2.779 87 T HA 0.374 nan 4.350 nan 0.000 0.280 87 T C -1.525 173.180 174.700 0.007 0.000 0.987 87 T CA -1.282 60.819 62.100 0.003 0.000 0.966 87 T CB 1.104 69.973 68.868 0.001 0.000 0.933 87 T HN 0.207 8.438 8.240 -0.014 0.000 0.442 88 L N 3.991 125.222 121.223 0.013 0.000 2.386 88 L HA 0.923 nan 4.340 nan 0.000 0.271 88 L C -0.684 176.201 176.870 0.025 0.000 0.993 88 L CA -1.077 53.775 54.840 0.020 0.000 0.819 88 L CB 2.499 44.569 42.059 0.018 0.000 1.294 88 L HN 0.223 8.461 8.230 0.014 0.000 0.414 89 I N -1.307 119.284 120.570 0.034 0.000 2.562 89 I HA 0.467 nan 4.170 nan 0.000 0.301 89 I C -1.198 174.942 176.117 0.038 0.000 1.003 89 I CA -2.023 59.296 61.300 0.032 0.000 1.127 89 I CB 3.594 41.614 38.000 0.032 0.000 1.304 89 I HN 0.833 9.069 8.210 0.043 0.000 0.446 90 E N 3.992 124.210 120.200 0.030 0.000 2.415 90 E HA -0.244 nan 4.350 nan 0.000 0.263 90 E C -0.088 176.533 176.600 0.034 0.000 0.995 90 E CA 0.440 56.858 56.400 0.030 0.000 0.915 90 E CB 0.587 30.301 29.700 0.023 0.000 0.951 90 E HN 0.427 8.802 8.360 0.025 0.000 0.449 91 N N 8.408 127.131 118.700 0.039 0.000 3.127 91 N HA -0.095 nan 4.740 nan 0.000 0.317 91 N C 0.565 176.090 175.510 0.026 0.000 1.242 91 N CA -0.928 52.145 53.050 0.039 0.000 1.203 91 N CB -1.255 37.260 38.487 0.047 0.000 1.462 91 N HN 0.409 8.717 8.380 0.041 0.096 0.546 92 K N 2.334 122.748 120.400 0.022 0.000 2.217 92 K HA -0.220 nan 4.320 nan 0.000 0.202 92 K C 0.824 177.432 176.600 0.013 0.000 1.051 92 K CA 2.743 59.039 56.287 0.016 0.000 0.952 92 K CB -0.159 32.349 32.500 0.015 0.000 0.736 92 K HN 0.286 8.486 8.250 0.024 0.065 0.453 93 M N -3.593 116.015 119.600 0.014 0.000 2.460 93 M HA -0.138 nan 4.480 nan 0.000 0.263 93 M C -0.533 175.770 176.300 0.006 0.000 1.071 93 M CA 0.302 55.608 55.300 0.010 0.000 1.096 93 M CB -0.226 32.380 32.600 0.010 0.000 1.408 93 M HN -0.569 7.699 8.290 0.018 0.033 0.463 94 K N -3.884 116.521 120.400 0.008 0.000 3.244 94 K HA -0.388 nan 4.320 nan 0.000 0.270 94 K C -0.640 175.959 176.600 -0.002 0.000 1.016 94 K CA -0.041 56.249 56.287 0.005 0.000 0.754 94 K CB -2.595 29.907 32.500 0.003 0.000 1.326 94 K HN -0.521 7.641 8.250 0.013 0.096 0.465 95 V N -0.324 119.587 119.914 -0.005 0.000 2.470 95 V HA -0.090 nan 4.120 nan 0.000 0.276 95 V C -0.182 175.896 176.094 -0.026 0.000 1.040 95 V CA 1.181 63.469 62.300 -0.020 0.000 1.008 95 V CB -0.081 31.723 31.823 -0.032 0.000 0.990 95 V HN -0.269 8.253 8.190 0.003 -0.330 0.477 96 D N 4.036 124.418 120.400 -0.030 0.000 2.469 96 D HA -0.000 nan 4.640 nan 0.000 0.213 96 D C -0.315 175.956 176.300 -0.048 0.000 1.135 96 D CA 0.064 54.044 54.000 -0.034 0.000 0.834 96 D CB 0.766 41.551 40.800 -0.026 0.000 1.009 96 D HN 0.361 8.715 8.370 -0.027 0.000 0.507 97 E N 0.328 120.497 120.200 -0.050 0.000 2.212 97 E HA 0.107 nan 4.350 nan 0.000 0.270 97 E C -0.823 175.738 176.600 -0.066 0.000 0.956 97 E CA -1.268 55.103 56.400 -0.048 0.000 0.825 97 E CB 1.307 30.989 29.700 -0.029 0.000 1.167 97 E HN -0.357 7.922 8.360 -0.048 0.053 0.400 98 M N -1.433 118.147 119.600 -0.032 0.000 2.245 98 M HA 0.166 nan 4.480 nan 0.000 0.344 98 M C -0.476 175.790 176.300 -0.057 0.000 1.170 98 M CA 0.602 55.895 55.300 -0.012 0.000 1.135 98 M CB 0.727 33.447 32.600 0.201 0.000 1.574 98 M HN -0.042 8.238 8.290 -0.016 0.000 0.452 99 V N 4.420 124.216 119.914 -0.195 0.000 2.398 99 V HA 0.303 nan 4.120 nan 0.000 0.286 99 V C -0.968 175.113 176.094 -0.022 0.000 1.026 99 V CA -0.536 61.671 62.300 -0.155 0.000 0.868 99 V CB 0.730 32.366 31.823 -0.311 0.000 0.982 99 V HN 0.658 8.634 8.190 -0.356 0.000 0.443 100 T N 8.225 122.813 114.554 0.057 0.000 2.807 100 T HA 0.515 nan 4.350 nan 0.000 0.279 100 T C -0.990 173.760 174.700 0.084 0.000 0.993 100 T CA -0.784 61.384 62.100 0.113 0.000 0.970 100 T CB 1.158 70.109 68.868 0.138 0.000 0.950 100 T HN 0.199 8.464 8.240 0.041 0.000 0.441 101 V N 8.292 128.263 119.914 0.095 0.000 2.334 101 V HA 0.402 nan 4.120 nan 0.000 0.281 101 V C -1.590 174.523 176.094 0.031 0.000 1.016 101 V CA -1.052 61.282 62.300 0.057 0.000 0.832 101 V CB 1.152 33.017 31.823 0.070 0.000 0.999 101 V HN 1.132 9.396 8.190 0.123 0.000 0.439 102 R N 4.609 125.093 120.500 -0.026 0.000 2.758 102 R HA 0.503 nan 4.340 nan 0.000 0.265 102 R C -0.410 175.832 176.300 -0.097 0.000 1.016 102 R CA -1.327 54.723 56.100 -0.084 0.000 1.040 102 R CB 1.731 31.907 30.300 -0.206 0.000 1.152 102 R HN 0.307 8.555 8.270 -0.037 0.000 0.503 103 D N -2.748 117.590 120.400 -0.102 0.000 2.708 103 D HA -0.356 nan 4.640 nan 0.000 0.236 103 D C -0.314 175.964 176.300 -0.036 0.000 1.146 103 D CA 1.625 55.581 54.000 -0.073 0.000 0.662 103 D CB -1.388 39.351 40.800 -0.102 0.000 1.059 103 D HN 0.206 8.515 8.370 -0.102 0.000 0.428 104 I N 0.438 120.997 120.570 -0.018 0.000 2.505 104 I HA -0.109 nan 4.170 nan 0.000 0.287 104 I C 0.120 176.235 176.117 -0.004 0.000 1.104 104 I CA 0.335 61.632 61.300 -0.006 0.000 1.387 104 I CB 0.247 38.251 38.000 0.007 0.000 1.404 104 I HN 0.036 8.237 8.210 -0.014 0.000 0.528 105 T N 9.485 124.035 114.554 -0.007 0.000 2.902 105 T HA 0.012 nan 4.350 nan 0.000 0.301 105 T C -0.966 173.730 174.700 -0.006 0.000 1.012 105 T CA 1.121 63.217 62.100 -0.006 0.000 1.151 105 T CB -0.302 68.561 68.868 -0.009 0.000 0.946 105 T HN 0.411 8.646 8.240 -0.009 0.000 0.542 106 L N 7.680 128.899 121.223 -0.007 0.000 2.438 106 L HA 0.510 nan 4.340 nan 0.000 0.270 106 L C -2.354 174.503 176.870 -0.022 0.000 0.972 106 L CA -0.296 54.538 54.840 -0.011 0.000 0.831 106 L CB 3.903 45.960 42.059 -0.003 0.000 1.273 106 L HN 0.344 8.571 8.230 -0.004 0.000 0.405 107 T N 1.453 115.986 114.554 -0.035 0.000 2.881 107 T HA 0.550 nan 4.350 nan 0.000 0.291 107 T C -1.517 173.142 174.700 -0.069 0.000 0.990 107 T CA -1.553 60.518 62.100 -0.048 0.000 0.976 107 T CB 0.894 69.731 68.868 -0.053 0.000 0.970 107 T HN 0.124 8.342 8.240 -0.036 0.000 0.438 108 S N 3.018 118.672 115.700 -0.077 0.000 2.900 108 S HA 0.657 nan 4.470 nan 0.000 0.320 108 S C -1.768 172.776 174.600 -0.093 0.000 1.130 108 S CA -2.108 56.040 58.200 -0.087 0.000 0.863 108 S CB 1.796 64.955 63.200 -0.069 0.000 1.295 108 S HN 0.715 8.874 8.310 -0.072 0.107 0.596 109 T N 2.404 116.909 114.554 -0.081 0.000 2.928 109 T HA 0.535 nan 4.350 nan 0.000 0.296 109 T C -1.226 173.457 174.700 -0.028 0.000 1.000 109 T CA 0.076 62.136 62.100 -0.065 0.000 0.989 109 T CB 2.341 71.140 68.868 -0.115 0.000 1.005 109 T HN -0.035 8.164 8.240 -0.069 0.000 0.442 110 c N 5.959 124.585 118.600 0.042 0.000 2.520 110 c HA 0.438 nan 4.570 nan 0.000 0.369 110 c C 1.533 175.708 174.090 0.141 0.000 1.244 110 c CA -2.436 53.945 56.329 0.087 0.000 1.677 110 c CB -1.441 41.188 42.510 0.198 0.000 2.324 110 c HN 0.992 9.262 8.230 0.066 0.000 0.557 111 E N 6.322 126.569 120.200 0.078 0.000 2.331 111 E HA -0.473 nan 4.350 nan 0.000 0.199 111 E C 0.291 177.115 176.600 0.375 0.000 1.008 111 E CA 2.509 59.058 56.400 0.248 0.000 0.843 111 E CB -0.402 29.386 29.700 0.146 0.000 0.761 111 E HN 0.472 8.827 8.360 -0.009 0.000 0.507 112 H N -2.771 116.383 119.070 0.141 0.000 2.502 112 H HA -0.044 nan 4.556 nan 0.000 0.283 112 H C 0.623 175.782 175.328 -0.283 0.000 1.015 112 H CA 1.247 57.249 56.048 -0.078 0.000 1.298 112 H CB 0.638 30.336 29.762 -0.107 0.000 1.411 112 H HN -0.028 8.243 8.280 0.099 0.069 0.556 113 H N -5.235 114.027 119.070 0.319 0.000 3.540 113 H HA 0.026 nan 4.556 nan 0.000 0.259 113 H C -0.717 174.827 175.328 0.360 0.000 1.197 113 H CA -0.473 55.721 56.048 0.244 0.000 1.136 113 H CB 1.974 31.855 29.762 0.198 0.000 1.605 113 H HN -0.564 7.939 8.280 0.418 0.028 0.657 114 F N -2.683 117.382 119.950 0.191 0.000 3.074 114 F HA -0.442 nan 4.527 nan 0.000 0.287 114 F C -1.063 174.837 175.800 0.166 0.000 0.932 114 F CA 1.085 59.185 58.000 0.167 0.000 0.995 114 F CB -2.472 36.619 39.000 0.152 0.000 0.966 114 F HN -0.046 8.663 8.300 0.681 0.000 0.721 115 V N -0.787 119.296 119.914 0.282 0.000 2.919 115 V HA 0.268 nan 4.120 nan 0.000 0.316 115 V C -0.537 175.633 176.094 0.127 0.000 1.077 115 V CA -1.545 60.870 62.300 0.193 0.000 0.977 115 V CB 3.831 35.781 31.823 0.211 0.000 1.039 115 V HN -0.599 7.773 8.190 0.304 0.000 0.441 116 T N 6.054 120.660 114.554 0.087 0.000 2.946 116 T HA 0.023 nan 4.350 nan 0.000 0.312 116 T C -0.722 174.065 174.700 0.144 0.000 1.066 116 T CA 2.003 64.141 62.100 0.062 0.000 1.138 116 T CB -0.092 68.750 68.868 -0.044 0.000 1.014 116 T HN 0.169 8.444 8.240 0.058 0.000 0.544 117 I N 5.802 126.383 120.570 0.019 0.000 2.439 117 I HA 0.398 nan 4.170 nan 0.000 0.285 117 I C -2.504 173.587 176.117 -0.043 0.000 1.021 117 I CA -0.640 60.588 61.300 -0.120 0.000 1.091 117 I CB 2.922 40.752 38.000 -0.283 0.000 1.242 117 I HN 0.283 8.482 8.210 -0.019 0.000 0.439 118 D N 8.022 128.433 120.400 0.017 0.000 2.492 118 D HA 0.764 nan 4.640 nan 0.000 0.248 118 D C -1.723 174.579 176.300 0.003 0.000 1.101 118 D CA -1.604 52.422 54.000 0.043 0.000 0.840 118 D CB 3.173 44.067 40.800 0.156 0.000 1.209 118 D HN 0.419 8.792 8.370 0.006 0.000 0.524 119 G N 3.545 112.341 108.800 -0.007 0.000 2.650 119 G HA2 0.677 nan 3.960 nan 0.000 0.310 119 G HA3 0.677 nan 3.960 nan 0.000 0.310 119 G C -2.917 171.985 174.900 0.004 0.000 1.270 119 G CA 0.259 45.357 45.100 -0.002 0.000 0.810 119 G HN 0.728 9.013 8.290 -0.009 0.000 0.493 120 K N -1.853 118.552 120.400 0.008 0.000 2.464 120 K HA 0.776 nan 4.320 nan 0.000 0.253 120 K C -2.294 174.313 176.600 0.012 0.000 0.933 120 K CA -1.258 55.033 56.287 0.007 0.000 0.801 120 K CB 4.939 37.441 32.500 0.004 0.000 1.271 120 K HN 0.707 8.964 8.250 0.012 0.000 0.430 121 A N 2.297 125.125 122.820 0.013 0.000 2.340 121 A HA 0.892 nan 4.320 nan 0.000 0.331 121 A C -1.832 175.770 177.584 0.030 0.000 1.140 121 A CA -1.988 50.066 52.037 0.028 0.000 0.801 121 A CB 3.044 22.063 19.000 0.033 0.000 1.234 121 A HN 0.636 8.791 8.150 0.008 0.000 0.469 122 T N 3.564 118.154 114.554 0.060 0.000 2.847 122 T HA 0.623 nan 4.350 nan 0.000 0.291 122 T C -1.676 173.131 174.700 0.179 0.000 0.998 122 T CA -0.171 61.980 62.100 0.086 0.000 0.967 122 T CB 1.115 70.007 68.868 0.040 0.000 0.954 122 T HN 0.573 8.860 8.240 0.077 0.000 0.441 123 V N 6.574 126.570 119.914 0.138 0.000 2.628 123 V HA 0.988 nan 4.120 nan 0.000 0.306 123 V C -2.311 173.852 176.094 0.114 0.000 1.045 123 V CA -1.894 60.458 62.300 0.087 0.000 0.905 123 V CB 3.139 34.989 31.823 0.045 0.000 0.997 123 V HN 0.846 9.100 8.190 0.108 0.000 0.436 124 A N 4.659 127.458 122.820 -0.036 0.000 2.549 124 A HA 1.097 nan 4.320 nan 0.000 0.297 124 A C -3.051 174.492 177.584 -0.068 0.000 1.061 124 A CA -0.986 51.050 52.037 -0.002 0.000 0.690 124 A CB 3.566 22.592 19.000 0.043 0.000 1.287 124 A HN 0.494 8.500 8.150 -0.240 0.000 0.402 125 Y N -3.211 117.086 120.300 -0.006 0.000 2.624 125 Y HA 0.813 nan 4.550 nan 0.000 0.334 125 Y C -3.074 172.948 175.900 0.204 0.000 1.155 125 Y CA -2.042 56.118 58.100 0.100 0.000 1.046 125 Y CB 2.813 41.287 38.460 0.023 0.000 1.316 125 Y HN 0.550 8.859 8.280 0.048 0.000 0.457 126 I N 1.264 121.938 120.570 0.174 0.000 2.328 126 I HA 0.370 nan 4.170 nan 0.000 0.287 126 I C -2.031 174.112 176.117 0.044 0.000 1.012 126 I CA -3.371 57.920 61.300 -0.015 0.000 1.195 126 I CB 0.823 38.827 38.000 0.006 0.000 1.350 126 I HN -0.071 8.375 8.210 0.392 0.000 0.464 127 P HA -0.116 nan 4.420 nan 0.000 0.263 127 P C -1.945 175.414 177.300 0.098 0.000 1.195 127 P CA 0.278 63.449 63.100 0.118 0.000 0.762 127 P CB 0.343 32.058 31.700 0.025 0.000 0.799 128 K N 4.098 124.575 120.400 0.128 0.000 3.623 128 K HA 0.049 nan 4.320 nan 0.000 0.187 128 K C -0.017 176.620 176.600 0.063 0.000 1.136 128 K CA 0.216 56.549 56.287 0.076 0.000 1.555 128 K CB 1.069 33.612 32.500 0.072 0.000 2.144 128 K HN 0.329 8.688 8.250 0.182 0.000 0.483 129 D N -3.091 117.344 120.400 0.058 0.000 2.249 129 D HA 0.156 nan 4.640 nan 0.000 0.205 129 D C -0.275 176.057 176.300 0.053 0.000 0.962 129 D CA 2.096 56.123 54.000 0.045 0.000 0.860 129 D CB 1.421 42.241 40.800 0.034 0.000 0.955 129 D HN 0.159 8.565 8.370 0.059 0.000 0.505 130 S N -3.643 112.100 115.700 0.072 0.000 2.570 130 S HA 0.623 nan 4.470 nan 0.000 0.286 130 S C -1.463 173.215 174.600 0.130 0.000 1.099 130 S CA -1.130 57.116 58.200 0.077 0.000 0.913 130 S CB 3.134 66.365 63.200 0.052 0.000 1.085 130 S HN -0.479 7.880 8.310 0.083 0.000 0.480 131 V N 0.433 120.422 119.914 0.126 0.000 2.483 131 V HA 0.547 nan 4.120 nan 0.000 0.295 131 V C -1.418 174.753 176.094 0.129 0.000 1.035 131 V CA -1.141 61.275 62.300 0.194 0.000 0.896 131 V CB 1.888 33.795 31.823 0.140 0.000 0.986 131 V HN 0.665 8.908 8.190 0.089 0.000 0.447 132 I N 5.326 125.974 120.570 0.131 0.000 2.566 132 I HA 0.525 nan 4.170 nan 0.000 0.303 132 I C -0.450 175.700 176.117 0.054 0.000 0.983 132 I CA -2.056 59.259 61.300 0.025 0.000 1.235 132 I CB 3.406 41.338 38.000 -0.112 0.000 1.386 132 I HN -0.045 8.332 8.210 0.278 0.000 0.494 133 G N 4.502 113.316 108.800 0.022 0.000 2.343 133 G HA2 0.023 nan 3.960 nan 0.000 0.254 133 G HA3 0.023 nan 3.960 nan 0.000 0.254 133 G C 0.318 175.233 174.900 0.024 0.000 1.277 133 G CA -0.399 44.715 45.100 0.024 0.000 0.909 133 G HN -0.215 8.078 8.290 0.006 0.000 0.502 134 L N 3.589 124.837 121.223 0.042 0.000 2.021 134 L HA -0.594 nan 4.340 nan 0.000 0.215 134 L C 1.838 178.719 176.870 0.017 0.000 1.074 134 L CA 3.348 58.214 54.840 0.044 0.000 0.760 134 L CB -0.255 41.831 42.059 0.044 0.000 0.889 134 L HN 0.337 8.595 8.230 0.046 0.000 0.433 135 S N -2.761 112.941 115.700 0.004 0.000 2.387 135 S HA -0.373 nan 4.470 nan 0.000 0.230 135 S C 1.967 176.550 174.600 -0.028 0.000 1.035 135 S CA 2.701 60.894 58.200 -0.012 0.000 1.014 135 S CB -0.695 62.496 63.200 -0.015 0.000 0.836 135 S HN 0.031 8.345 8.310 0.006 0.000 0.466 136 K N 1.243 121.622 120.400 -0.035 0.000 2.103 136 K HA -0.261 nan 4.320 nan 0.000 0.207 136 K C 2.184 178.746 176.600 -0.063 0.000 1.048 136 K CA 2.108 58.356 56.287 -0.065 0.000 0.930 136 K CB -0.867 31.595 32.500 -0.062 0.000 0.716 136 K HN -0.511 7.620 8.250 -0.023 0.106 0.444 137 I N -0.198 120.350 120.570 -0.037 0.000 2.179 137 I HA -0.558 nan 4.170 nan 0.000 0.242 137 I C 1.548 177.661 176.117 -0.007 0.000 1.088 137 I CA 3.768 65.054 61.300 -0.023 0.000 1.357 137 I CB -0.584 37.416 38.000 0.001 0.000 1.051 137 I HN -0.430 7.663 8.210 -0.024 0.102 0.409 138 N N -0.523 118.173 118.700 -0.008 0.000 2.104 138 N HA -0.359 nan 4.740 nan 0.000 0.190 138 N C 2.453 177.954 175.510 -0.014 0.000 1.024 138 N CA 3.699 56.746 53.050 -0.005 0.000 0.853 138 N CB -0.225 38.257 38.487 -0.009 0.000 1.008 138 N HN -0.714 7.661 8.380 -0.008 0.000 0.424 139 R N -0.160 120.314 120.500 -0.043 0.000 2.075 139 R HA -0.270 nan 4.340 nan 0.000 0.232 139 R C 2.411 178.662 176.300 -0.081 0.000 1.126 139 R CA 3.402 59.457 56.100 -0.076 0.000 0.963 139 R CB -0.147 30.077 30.300 -0.126 0.000 0.858 139 R HN -0.065 8.095 8.270 -0.048 0.081 0.435 140 I N -0.033 120.487 120.570 -0.084 0.000 2.226 140 I HA -0.478 nan 4.170 nan 0.000 0.245 140 I C 1.802 178.047 176.117 0.213 0.000 1.100 140 I CA 4.370 65.667 61.300 -0.006 0.000 1.374 140 I CB -0.272 37.758 38.000 0.051 0.000 1.057 140 I HN 0.137 8.294 8.210 -0.088 0.000 0.413 141 V N -0.273 119.726 119.914 0.142 0.000 2.287 141 V HA -0.579 nan 4.120 nan 0.000 0.248 141 V C 1.933 178.106 176.094 0.131 0.000 1.053 141 V CA 4.528 66.920 62.300 0.153 0.000 1.027 141 V CB -1.032 30.836 31.823 0.074 0.000 0.646 141 V HN -0.186 8.048 8.190 0.075 0.000 0.447 142 Q N -0.117 119.720 119.800 0.063 0.000 2.096 142 Q HA -0.406 nan 4.340 nan 0.000 0.204 142 Q C 1.932 177.936 176.000 0.007 0.000 0.982 142 Q CA 3.268 59.083 55.803 0.020 0.000 0.850 142 Q CB -0.027 28.707 28.738 -0.008 0.000 0.901 142 Q HN -0.317 7.978 8.270 0.042 0.000 0.422 143 F N 1.327 121.180 119.950 -0.162 0.000 2.043 143 F HA -0.451 nan 4.527 nan 0.000 0.297 143 F C 1.681 177.297 175.800 -0.306 0.000 1.121 143 F CA 3.543 61.356 58.000 -0.311 0.000 1.199 143 F CB -0.027 38.649 39.000 -0.539 0.000 0.968 143 F HN -0.068 8.298 8.300 0.109 0.000 0.478 144 F N -4.251 115.662 119.950 -0.061 0.000 2.293 144 F HA -0.335 nan 4.527 nan 0.000 0.300 144 F C 0.897 176.606 175.800 -0.151 0.000 1.086 144 F CA 2.581 60.492 58.000 -0.150 0.000 1.375 144 F CB -0.330 38.700 39.000 0.050 0.000 1.045 144 F HN -0.616 7.817 8.300 0.221 0.000 0.516 145 A N -3.015 119.831 122.820 0.043 0.000 1.930 145 A HA -0.173 nan 4.320 nan 0.000 0.217 145 A C 1.449 178.983 177.584 -0.083 0.000 1.175 145 A CA 1.726 53.757 52.037 -0.009 0.000 0.627 145 A CB 0.017 19.012 19.000 -0.008 0.000 0.815 145 A HN -0.338 7.755 8.150 0.077 0.104 0.443 146 Q N -1.660 118.047 119.800 -0.155 0.000 3.151 146 Q HA -0.101 nan 4.340 nan 0.000 0.277 146 Q C -1.289 174.619 176.000 -0.153 0.000 1.343 146 Q CA -0.471 55.223 55.803 -0.182 0.000 0.925 146 Q CB -2.244 26.366 28.738 -0.214 0.000 1.771 146 Q HN -0.288 7.867 8.270 -0.175 0.010 0.514 147 R N -0.945 119.525 120.500 -0.049 0.000 2.712 147 R HA 0.268 nan 4.340 nan 0.000 0.272 147 R C -3.195 173.112 176.300 0.012 0.000 1.032 147 R CA -2.591 53.510 56.100 0.002 0.000 0.874 147 R CB 2.425 32.664 30.300 -0.103 0.000 1.256 147 R HN -0.127 8.053 8.270 -0.051 0.060 0.468 148 P HA -0.043 nan 4.420 nan 0.000 0.276 148 P C -1.669 175.584 177.300 -0.078 0.000 1.264 148 P CA 0.032 63.005 63.100 -0.211 0.000 0.769 148 P CB 0.313 31.783 31.700 -0.383 0.000 0.840 149 Q N 4.274 124.047 119.800 -0.045 0.000 2.486 149 Q HA 0.432 nan 4.340 nan 0.000 0.274 149 Q C -1.596 174.386 176.000 -0.030 0.000 1.076 149 Q CA -1.994 53.797 55.803 -0.020 0.000 0.872 149 Q CB 4.653 33.386 28.738 -0.008 0.000 1.383 149 Q HN 0.840 9.081 8.270 -0.050 0.000 0.478 150 V N 0.789 120.695 119.914 -0.014 0.000 2.567 150 V HA 0.199 nan 4.120 nan 0.000 0.298 150 V C 0.185 176.296 176.094 0.030 0.000 1.047 150 V CA -0.802 61.484 62.300 -0.023 0.000 0.880 150 V CB 2.538 34.341 31.823 -0.033 0.000 1.009 150 V HN 0.200 8.392 8.190 0.003 0.000 0.429 151 Q N 7.599 127.451 119.800 0.086 0.000 2.173 151 Q HA -0.420 nan 4.340 nan 0.000 0.208 151 Q C 1.322 177.353 176.000 0.051 0.000 0.989 151 Q CA 3.755 59.611 55.803 0.088 0.000 0.872 151 Q CB 0.158 29.000 28.738 0.174 0.000 0.909 151 Q HN 0.678 9.039 8.270 0.152 0.000 0.420 152 E N -2.268 117.956 120.200 0.040 0.000 2.110 152 E HA -0.299 nan 4.350 nan 0.000 0.193 152 E C 2.462 179.071 176.600 0.016 0.000 0.988 152 E CA 3.354 59.770 56.400 0.027 0.000 0.804 152 E CB -0.834 28.881 29.700 0.024 0.000 0.745 152 E HN 0.475 8.840 8.360 0.042 0.021 0.458 153 R N -0.616 119.894 120.500 0.016 0.000 2.062 153 R HA -0.186 nan 4.340 nan 0.000 0.226 153 R C 2.077 178.374 176.300 -0.005 0.000 1.125 153 R CA 2.718 58.824 56.100 0.009 0.000 0.966 153 R CB 0.051 30.363 30.300 0.021 0.000 0.861 153 R HN -0.367 7.802 8.270 0.021 0.113 0.433 154 L N -1.091 120.137 121.223 0.009 0.000 2.021 154 L HA -0.432 nan 4.340 nan 0.000 0.215 154 L C 1.693 178.547 176.870 -0.027 0.000 1.074 154 L CA 3.662 58.506 54.840 0.008 0.000 0.760 154 L CB -0.491 41.584 42.059 0.026 0.000 0.889 154 L HN 0.082 8.323 8.230 0.018 0.000 0.433 155 T N 0.615 115.161 114.554 -0.013 0.000 2.746 155 T HA -0.369 nan 4.350 nan 0.000 0.267 155 T C 2.488 177.154 174.700 -0.058 0.000 1.039 155 T CA 4.797 66.884 62.100 -0.021 0.000 1.142 155 T CB -0.666 68.206 68.868 0.006 0.000 0.866 155 T HN -0.180 8.064 8.240 0.005 0.000 0.444 156 Q N 0.920 120.687 119.800 -0.055 0.000 2.050 156 Q HA -0.325 nan 4.340 nan 0.000 0.202 156 Q C 2.267 178.188 176.000 -0.133 0.000 0.980 156 Q CA 3.236 58.996 55.803 -0.071 0.000 0.840 156 Q CB -0.841 27.870 28.738 -0.044 0.000 0.898 156 Q HN -0.571 7.605 8.270 -0.035 0.073 0.424 157 Q N -0.190 119.497 119.800 -0.188 0.000 2.061 157 Q HA -0.333 nan 4.340 nan 0.000 0.204 157 Q C 2.645 178.292 176.000 -0.588 0.000 0.984 157 Q CA 3.293 58.858 55.803 -0.397 0.000 0.846 157 Q CB -0.065 28.394 28.738 -0.465 0.000 0.902 157 Q HN 0.080 8.271 8.270 -0.133 0.000 0.421 158 I N -0.728 119.579 120.570 -0.438 0.000 2.208 158 I HA -0.505 nan 4.170 nan 0.000 0.245 158 I C 1.929 177.944 176.117 -0.171 0.000 1.097 158 I CA 3.580 64.713 61.300 -0.277 0.000 1.363 158 I CB -0.377 37.571 38.000 -0.086 0.000 1.051 158 I HN -0.288 7.738 8.210 -0.308 0.000 0.413 159 L N 0.055 121.190 121.223 -0.146 0.000 1.970 159 L HA -0.385 nan 4.340 nan 0.000 0.212 159 L C 1.631 178.444 176.870 -0.095 0.000 1.071 159 L CA 3.718 58.491 54.840 -0.112 0.000 0.751 159 L CB -0.275 41.725 42.059 -0.097 0.000 0.889 159 L HN -0.514 7.629 8.230 -0.145 0.000 0.432 160 I N -1.735 118.773 120.570 -0.104 0.000 2.163 160 I HA -0.678 nan 4.170 nan 0.000 0.243 160 I C 1.610 177.703 176.117 -0.040 0.000 1.085 160 I CA 4.338 65.596 61.300 -0.069 0.000 1.347 160 I CB -0.653 37.306 38.000 -0.069 0.000 1.044 160 I HN -0.180 7.953 8.210 -0.128 0.000 0.408 161 A N -0.103 122.683 122.820 -0.057 0.000 1.892 161 A HA -0.365 nan 4.320 nan 0.000 0.218 161 A C 2.045 179.684 177.584 0.091 0.000 1.188 161 A CA 3.408 55.504 52.037 0.098 0.000 0.631 161 A CB -0.944 18.189 19.000 0.220 0.000 0.822 161 A HN 0.076 8.121 8.150 -0.175 0.000 0.447 162 L N -2.821 118.413 121.223 0.018 0.000 2.056 162 L HA -0.484 nan 4.340 nan 0.000 0.207 162 L C 2.467 179.311 176.870 -0.043 0.000 1.078 162 L CA 2.998 57.820 54.840 -0.030 0.000 0.749 162 L CB -0.370 41.639 42.059 -0.083 0.000 0.901 162 L HN -0.230 7.988 8.230 -0.019 0.000 0.433 163 Q N -1.221 118.561 119.800 -0.030 0.000 2.096 163 Q HA -0.423 nan 4.340 nan 0.000 0.204 163 Q C 2.816 178.813 176.000 -0.005 0.000 0.982 163 Q CA 3.683 59.477 55.803 -0.015 0.000 0.850 163 Q CB -0.182 28.550 28.738 -0.011 0.000 0.901 163 Q HN 0.130 8.378 8.270 -0.036 0.000 0.422 164 T N 2.511 117.066 114.554 0.003 0.000 2.622 164 T HA -0.231 nan 4.350 nan 0.000 0.266 164 T C 2.385 177.093 174.700 0.012 0.000 1.047 164 T CA 4.431 66.536 62.100 0.008 0.000 1.159 164 T CB -0.466 68.411 68.868 0.016 0.000 0.863 164 T HN -0.027 8.215 8.240 0.004 0.000 0.422 165 L N -0.690 120.550 121.223 0.027 0.000 2.046 165 L HA -0.304 nan 4.340 nan 0.000 0.208 165 L C 1.914 178.779 176.870 -0.009 0.000 1.077 165 L CA 2.811 57.667 54.840 0.026 0.000 0.747 165 L CB -0.047 42.048 42.059 0.061 0.000 0.896 165 L HN -0.233 8.024 8.230 0.044 0.000 0.432 166 L N -5.860 115.339 121.223 -0.040 0.000 2.418 166 L HA -0.005 nan 4.340 nan 0.000 0.218 166 L C 0.903 177.777 176.870 0.008 0.000 1.125 166 L CA 0.184 54.996 54.840 -0.046 0.000 0.835 166 L CB 0.333 42.317 42.059 -0.125 0.000 0.953 166 L HN -0.025 8.176 8.230 -0.047 0.000 0.454 167 G N -0.882 107.923 108.800 0.009 0.000 2.246 167 G HA2 -0.446 nan 3.960 nan 0.000 0.273 167 G HA3 -0.446 nan 3.960 nan 0.000 0.273 167 G C -1.382 173.538 174.900 0.033 0.000 1.055 167 G CA 0.776 45.887 45.100 0.019 0.000 0.851 167 G HN -0.275 7.982 8.290 0.002 0.034 0.500 168 T N -1.700 112.878 114.554 0.040 0.000 2.923 168 T HA 0.207 nan 4.350 nan 0.000 0.311 168 T C -2.238 172.496 174.700 0.058 0.000 1.183 168 T CA -1.042 61.096 62.100 0.062 0.000 1.020 168 T CB 2.955 71.891 68.868 0.114 0.000 1.165 168 T HN -0.717 7.540 8.240 0.028 0.000 0.482 169 N N -0.377 118.358 118.700 0.057 0.000 2.373 169 N HA -0.038 nan 4.740 nan 0.000 0.181 169 N C -0.354 175.217 175.510 0.100 0.000 1.082 169 N CA 0.420 53.502 53.050 0.054 0.000 0.885 169 N CB 0.466 38.974 38.487 0.036 0.000 0.977 169 N HN 0.348 8.759 8.380 0.053 0.000 0.462 170 N N 0.753 119.541 118.700 0.146 0.000 2.819 170 N HA -0.025 nan 4.740 nan 0.000 0.284 170 N C -2.151 173.590 175.510 0.385 0.000 1.196 170 N CA 0.379 53.600 53.050 0.285 0.000 1.114 170 N CB -1.086 37.512 38.487 0.184 0.000 1.437 170 N HN -0.133 8.269 8.380 0.118 0.050 0.518 171 V N 0.955 120.978 119.914 0.183 0.000 2.925 171 V HA 0.760 nan 4.120 nan 0.000 0.311 171 V C -2.486 173.310 176.094 -0.497 0.000 1.104 171 V CA -1.068 61.160 62.300 -0.120 0.000 0.954 171 V CB 4.499 36.282 31.823 -0.066 0.000 1.022 171 V HN -0.001 8.255 8.190 0.165 0.033 0.427 172 A N 4.627 126.895 122.820 -0.920 0.000 2.422 172 A HA 0.958 nan 4.320 nan 0.000 0.302 172 A C -2.690 174.488 177.584 -0.675 0.000 1.041 172 A CA -1.301 50.079 52.037 -1.095 0.000 0.708 172 A CB 3.335 20.916 19.000 -2.364 0.000 1.257 172 A HN 0.725 8.377 8.150 -0.831 0.000 0.414 173 V N 2.054 121.782 119.914 -0.311 0.000 2.638 173 V HA 0.698 nan 4.120 nan 0.000 0.306 173 V C -2.087 174.071 176.094 0.107 0.000 1.052 173 V CA -0.908 61.361 62.300 -0.053 0.000 0.885 173 V CB 3.128 34.916 31.823 -0.057 0.000 0.999 173 V HN 0.758 8.784 8.190 -0.273 0.000 0.424 174 S N 4.530 120.357 115.700 0.211 0.000 2.557 174 S HA 0.970 nan 4.470 nan 0.000 0.291 174 S C -1.908 172.748 174.600 0.094 0.000 1.116 174 S CA -2.130 56.175 58.200 0.174 0.000 0.992 174 S CB 1.928 65.241 63.200 0.190 0.000 1.028 174 S HN 0.662 9.109 8.310 0.228 0.000 0.484 175 I N 5.925 126.535 120.570 0.067 0.000 2.499 175 I HA 0.551 nan 4.170 nan 0.000 0.288 175 I C -2.695 173.450 176.117 0.048 0.000 1.048 175 I CA -0.675 60.654 61.300 0.048 0.000 1.062 175 I CB 3.765 41.790 38.000 0.042 0.000 1.238 175 I HN 0.995 9.247 8.210 0.070 0.000 0.426 176 D N 7.005 127.428 120.400 0.038 0.000 2.408 176 D HA 0.737 nan 4.640 nan 0.000 0.243 176 D C -2.565 173.756 176.300 0.035 0.000 1.075 176 D CA -1.479 52.545 54.000 0.041 0.000 0.832 176 D CB 3.480 44.300 40.800 0.033 0.000 1.162 176 D HN 0.462 8.850 8.370 0.031 0.000 0.515 177 A N 3.791 126.641 122.820 0.050 0.000 2.587 177 A HA 0.869 nan 4.320 nan 0.000 0.293 177 A C -2.687 174.928 177.584 0.051 0.000 1.087 177 A CA -0.912 51.134 52.037 0.016 0.000 0.692 177 A CB 4.249 23.215 19.000 -0.057 0.000 1.291 177 A HN 0.846 9.043 8.150 0.078 0.000 0.407 178 V N 0.169 120.070 119.914 -0.021 0.000 2.427 178 V HA 0.350 nan 4.120 nan 0.000 0.286 178 V C -1.118 174.904 176.094 -0.120 0.000 1.034 178 V CA -0.998 61.270 62.300 -0.054 0.000 0.893 178 V CB 1.662 33.384 31.823 -0.169 0.000 0.982 178 V HN 0.520 8.580 8.190 -0.044 0.104 0.452 179 H N 6.289 125.263 119.070 -0.160 0.000 2.541 179 H HA 0.411 nan 4.556 nan 0.000 0.316 179 H C 0.697 175.924 175.328 -0.169 0.000 1.043 179 H CA -1.030 54.967 56.048 -0.085 0.000 1.232 179 H CB 1.182 30.929 29.762 -0.024 0.000 1.406 179 H HN 0.399 8.769 8.280 0.151 0.000 0.469 180 Y N 4.043 124.392 120.300 0.081 0.000 2.616 180 Y HA -0.215 nan 4.550 nan 0.000 0.296 180 Y C 1.667 177.597 175.900 0.050 0.000 1.154 180 Y CA 3.600 61.732 58.100 0.052 0.000 1.325 180 Y CB -0.560 37.916 38.460 0.027 0.000 1.007 180 Y HN 0.579 9.027 8.280 0.281 0.000 0.542 181 c N 0.082 118.791 118.600 0.183 0.000 2.422 181 c HA -0.326 nan 4.570 nan 0.000 0.279 181 c C 1.194 175.295 174.090 0.019 0.000 1.305 181 c CA 4.673 61.065 56.329 0.106 0.000 1.757 181 c CB -1.773 40.872 42.510 0.226 0.000 1.962 181 c HN 0.424 8.730 8.230 0.227 0.061 0.499 182 V N -1.017 118.920 119.914 0.039 0.000 2.672 182 V HA -0.174 nan 4.120 nan 0.000 0.242 182 V C 1.592 177.671 176.094 -0.024 0.000 1.059 182 V CA 3.654 65.951 62.300 -0.006 0.000 1.081 182 V CB -0.113 31.698 31.823 -0.021 0.000 0.752 182 V HN -0.095 7.988 8.190 0.075 0.152 0.472 183 K N 0.087 120.454 120.400 -0.055 0.000 2.021 183 K HA -0.192 nan 4.320 nan 0.000 0.205 183 K C 1.387 178.007 176.600 0.034 0.000 1.047 183 K CA 3.100 59.349 56.287 -0.065 0.000 0.943 183 K CB 0.227 32.581 32.500 -0.243 0.000 0.725 183 K HN -0.011 8.192 8.250 -0.079 0.000 0.439 184 A N -2.740 120.160 122.820 0.133 0.000 2.168 184 A HA -0.062 nan 4.320 nan 0.000 0.215 184 A C -0.612 177.016 177.584 0.073 0.000 1.152 184 A CA 1.273 53.407 52.037 0.162 0.000 0.716 184 A CB 0.522 19.675 19.000 0.256 0.000 0.794 184 A HN -0.314 7.820 8.150 0.163 0.113 0.465 185 R N -5.436 115.083 120.500 0.032 0.000 2.762 185 R HA 0.069 nan 4.340 nan 0.000 0.271 185 R C -0.762 175.520 176.300 -0.030 0.000 1.038 185 R CA -0.506 55.590 56.100 -0.006 0.000 0.906 185 R CB 2.063 32.347 30.300 -0.026 0.000 1.259 185 R HN -0.855 7.389 8.270 0.028 0.043 0.457 186 G N 1.508 110.286 108.800 -0.036 0.000 2.565 186 G HA2 -0.357 nan 3.960 nan 0.000 0.295 186 G HA3 -0.357 nan 3.960 nan 0.000 0.295 186 G C 0.353 175.247 174.900 -0.010 0.000 1.165 186 G CA 1.041 46.124 45.100 -0.028 0.000 0.977 186 G HN 0.240 8.512 8.290 -0.030 0.000 0.546 187 I N 4.248 124.813 120.570 -0.008 0.000 2.830 187 I HA -0.195 nan 4.170 nan 0.000 0.263 187 I C -0.564 175.550 176.117 -0.005 0.000 1.230 187 I CA -0.155 61.143 61.300 -0.004 0.000 1.480 187 I CB 0.031 38.029 38.000 -0.004 0.000 1.095 187 I HN 0.083 8.287 8.210 -0.010 0.000 0.455 188 R N -1.730 118.767 120.500 -0.006 0.000 3.264 188 R HA -0.330 nan 4.340 nan 0.000 0.251 188 R C -1.278 175.017 176.300 -0.008 0.000 0.971 188 R CA 0.500 56.599 56.100 -0.002 0.000 0.658 188 R CB -2.598 27.706 30.300 0.007 0.000 1.095 188 R HN -0.535 7.693 8.270 -0.009 0.036 0.443 189 D N -0.106 120.283 120.400 -0.019 0.000 2.352 189 D HA 0.040 nan 4.640 nan 0.000 0.245 189 D C -0.487 175.792 176.300 -0.035 0.000 1.224 189 D CA -0.130 53.856 54.000 -0.023 0.000 0.879 189 D CB 0.558 41.343 40.800 -0.026 0.000 1.057 189 D HN -0.608 7.749 8.370 -0.021 0.000 0.491 190 A N 4.400 127.205 122.820 -0.024 0.000 2.209 190 A HA 0.036 nan 4.320 nan 0.000 0.212 190 A C 0.665 178.228 177.584 -0.035 0.000 1.158 190 A CA 1.580 53.600 52.037 -0.028 0.000 0.742 190 A CB 0.627 19.622 19.000 -0.007 0.000 0.790 190 A HN 0.306 8.447 8.150 -0.015 0.000 0.472 191 T N -7.247 107.287 114.554 -0.032 0.000 2.955 191 T HA 0.194 nan 4.350 nan 0.000 0.251 191 T C 0.606 175.289 174.700 -0.029 0.000 1.002 191 T CA -0.387 61.696 62.100 -0.028 0.000 0.970 191 T CB 0.864 69.721 68.868 -0.018 0.000 1.091 191 T HN -0.410 8.047 8.240 -0.029 -0.234 0.495 192 S N 4.364 120.045 115.700 -0.031 0.000 2.568 192 S HA -0.062 nan 4.470 nan 0.000 0.282 192 S C -0.716 173.872 174.600 -0.022 0.000 1.338 192 S CA 0.421 58.606 58.200 -0.025 0.000 1.045 192 S CB 0.836 64.020 63.200 -0.027 0.000 0.873 192 S HN -0.427 8.152 8.310 -0.034 -0.290 0.516 193 A N 2.084 124.902 122.820 -0.003 0.000 2.515 193 A HA 0.480 nan 4.320 nan 0.000 0.298 193 A C -1.189 176.413 177.584 0.030 0.000 1.059 193 A CA -0.384 51.666 52.037 0.022 0.000 0.698 193 A CB 2.513 21.525 19.000 0.020 0.000 1.289 193 A HN 0.068 8.216 8.150 -0.004 0.000 0.404 194 T N 3.724 118.318 114.554 0.067 0.000 2.824 194 T HA 0.321 nan 4.350 nan 0.000 0.280 194 T C -1.043 173.698 174.700 0.069 0.000 0.995 194 T CA -0.443 61.688 62.100 0.051 0.000 1.009 194 T CB 1.746 70.634 68.868 0.033 0.000 0.955 194 T HN 0.439 8.752 8.240 0.122 0.000 0.452 195 T N 5.998 120.581 114.554 0.048 0.000 2.841 195 T HA 0.666 nan 4.350 nan 0.000 0.285 195 T C -1.153 173.576 174.700 0.049 0.000 0.991 195 T CA -0.393 61.736 62.100 0.048 0.000 0.966 195 T CB 1.646 70.536 68.868 0.036 0.000 0.962 195 T HN 0.267 8.527 8.240 0.034 0.000 0.438 196 T N 1.918 116.506 114.554 0.056 0.000 2.893 196 T HA 0.568 nan 4.350 nan 0.000 0.293 196 T C -1.966 172.773 174.700 0.065 0.000 1.027 196 T CA -1.409 60.724 62.100 0.055 0.000 0.988 196 T CB 2.246 71.145 68.868 0.051 0.000 1.043 196 T HN 0.655 8.931 8.240 0.060 0.000 0.461 197 T N -2.588 112.008 114.554 0.071 0.000 2.906 197 T HA 0.818 nan 4.350 nan 0.000 0.295 197 T C -1.590 173.145 174.700 0.059 0.000 1.061 197 T CA -2.484 59.672 62.100 0.095 0.000 1.000 197 T CB 2.341 71.301 68.868 0.154 0.000 1.103 197 T HN -0.058 8.219 8.240 0.062 0.000 0.486 198 S N 0.857 116.576 115.700 0.032 0.000 2.614 198 S HA 0.345 nan 4.470 nan 0.000 0.288 198 S C -1.951 172.618 174.600 -0.051 0.000 1.137 198 S CA -0.769 57.428 58.200 -0.006 0.000 0.992 198 S CB 1.921 65.105 63.200 -0.026 0.000 1.026 198 S HN 0.955 9.286 8.310 0.034 0.000 0.486 199 L N 3.418 124.625 121.223 -0.027 0.000 2.341 199 L HA 0.791 nan 4.340 nan 0.000 0.278 199 L C -1.063 175.809 176.870 0.002 0.000 1.005 199 L CA -0.996 53.819 54.840 -0.041 0.000 0.818 199 L CB 2.123 44.210 42.059 0.047 0.000 1.259 199 L HN 0.414 8.645 8.230 0.003 0.000 0.418 200 G N -0.473 108.337 108.800 0.017 0.000 2.511 200 G HA2 0.479 nan 3.960 nan 0.000 0.318 200 G HA3 0.479 nan 3.960 nan 0.000 0.318 200 G C -1.253 173.728 174.900 0.135 0.000 1.210 200 G CA -1.778 43.354 45.100 0.053 0.000 0.969 200 G HN 0.355 8.628 8.290 -0.027 0.000 0.484 201 G N 0.980 109.828 108.800 0.081 0.000 2.634 201 G HA2 -0.484 nan 3.960 nan 0.000 0.309 201 G HA3 -0.484 nan 3.960 nan 0.000 0.309 201 G C 1.546 176.460 174.900 0.024 0.000 1.265 201 G CA 1.114 46.250 45.100 0.059 0.000 0.998 201 G HN 0.099 8.420 8.290 0.051 0.000 0.551 202 L N 2.614 123.804 121.223 -0.054 0.000 2.127 202 L HA -0.399 nan 4.340 nan 0.000 0.211 202 L C 2.440 179.193 176.870 -0.196 0.000 1.089 202 L CA 2.738 57.476 54.840 -0.169 0.000 0.757 202 L CB -0.123 41.760 42.059 -0.294 0.000 0.899 202 L HN 0.308 8.942 8.230 -0.046 -0.431 0.434 203 F N -3.504 116.411 119.950 -0.059 0.000 2.494 203 F HA -0.361 nan 4.527 nan 0.000 0.298 203 F C 1.213 176.984 175.800 -0.049 0.000 1.106 203 F CA 3.255 61.213 58.000 -0.071 0.000 1.452 203 F CB -0.719 38.181 39.000 -0.166 0.000 1.085 203 F HN -0.468 7.838 8.300 0.055 0.026 0.569 204 K N -1.928 118.530 120.400 0.097 0.000 2.367 204 K HA 0.025 nan 4.320 nan 0.000 0.198 204 K C 1.689 178.291 176.600 0.004 0.000 1.132 204 K CA 1.469 57.788 56.287 0.052 0.000 0.941 204 K CB 0.984 33.513 32.500 0.047 0.000 1.052 204 K HN -0.271 7.849 8.250 0.074 0.174 0.507 205 S N 0.441 116.134 115.700 -0.013 0.000 2.329 205 S HA -0.127 nan 4.470 nan 0.000 0.215 205 S C 0.280 174.848 174.600 -0.053 0.000 1.031 205 S CA 2.765 60.947 58.200 -0.031 0.000 0.985 205 S CB 0.430 63.610 63.200 -0.032 0.000 0.917 205 S HN -0.173 8.134 8.310 -0.006 0.000 0.441 206 S N 2.786 118.439 115.700 -0.077 0.000 2.443 206 S HA -0.031 nan 4.470 nan 0.000 0.284 206 S C 0.447 174.980 174.600 -0.111 0.000 1.206 206 S CA -0.482 57.662 58.200 -0.092 0.000 1.074 206 S CB 0.156 63.286 63.200 -0.118 0.000 0.963 206 S HN -0.492 7.666 8.310 -0.088 0.099 0.501 207 Q N 9.297 129.025 119.800 -0.120 0.000 2.170 207 Q HA -0.386 nan 4.340 nan 0.000 0.203 207 Q C 1.431 177.310 176.000 -0.202 0.000 0.976 207 Q CA 3.521 59.191 55.803 -0.222 0.000 0.858 207 Q CB -0.179 28.459 28.738 -0.167 0.000 0.907 207 Q HN 0.777 8.993 8.270 -0.090 0.000 0.433 208 N N -0.910 117.741 118.700 -0.081 0.000 2.058 208 N HA -0.262 nan 4.740 nan 0.000 0.191 208 N C 2.048 177.551 175.510 -0.012 0.000 1.037 208 N CA 3.342 56.382 53.050 -0.017 0.000 0.848 208 N CB -0.256 38.218 38.487 -0.021 0.000 1.021 208 N HN -0.083 8.229 8.380 -0.076 0.022 0.422 209 T N 3.266 117.774 114.554 -0.076 0.000 2.777 209 T HA -0.278 nan 4.350 nan 0.000 0.266 209 T C 1.787 176.497 174.700 0.016 0.000 1.040 209 T CA 4.234 66.263 62.100 -0.120 0.000 1.141 209 T CB -0.447 68.223 68.868 -0.330 0.000 0.868 209 T HN -0.461 7.716 8.240 -0.104 0.000 0.444 210 R N 1.735 122.242 120.500 0.011 0.000 2.094 210 R HA -0.488 nan 4.340 nan 0.000 0.239 210 R C 1.901 178.355 176.300 0.257 0.000 1.137 210 R CA 3.823 60.011 56.100 0.147 0.000 0.943 210 R CB -0.085 30.191 30.300 -0.039 0.000 0.850 210 R HN 0.217 8.441 8.270 -0.076 0.000 0.433 211 H N -1.662 117.495 119.070 0.145 0.000 2.423 211 H HA -0.249 nan 4.556 nan 0.000 0.297 211 H C 2.763 178.158 175.328 0.112 0.000 1.075 211 H CA 2.612 58.726 56.048 0.111 0.000 1.342 211 H CB 0.005 29.804 29.762 0.062 0.000 1.395 211 H HN 0.029 8.280 8.280 -0.047 0.000 0.530 212 E N 0.140 120.487 120.200 0.245 0.000 2.077 212 E HA -0.404 nan 4.350 nan 0.000 0.193 212 E C 2.209 178.951 176.600 0.236 0.000 0.989 212 E CA 2.847 59.359 56.400 0.187 0.000 0.800 212 E CB -0.159 29.628 29.700 0.145 0.000 0.746 212 E HN -0.493 7.916 8.360 0.213 0.079 0.452 213 F N 1.072 121.146 119.950 0.207 0.000 2.060 213 F HA -0.304 nan 4.527 nan 0.000 0.295 213 F C 1.122 177.008 175.800 0.143 0.000 1.120 213 F CA 2.877 61.010 58.000 0.221 0.000 1.205 213 F CB 0.318 39.526 39.000 0.346 0.000 0.986 213 F HN -0.415 8.179 8.300 0.491 0.001 0.470 214 L N -2.776 118.445 121.223 -0.004 0.000 2.081 214 L HA -0.455 nan 4.340 nan 0.000 0.212 214 L C 1.842 178.627 176.870 -0.142 0.000 1.080 214 L CA 2.750 57.508 54.840 -0.136 0.000 0.754 214 L CB -0.544 41.589 42.059 0.124 0.000 0.893 214 L HN -0.099 8.344 8.230 0.356 0.000 0.433 215 R N -2.198 118.276 120.500 -0.045 0.000 2.096 215 R HA -0.225 nan 4.340 nan 0.000 0.235 215 R C 0.825 177.074 176.300 -0.085 0.000 1.127 215 R CA 2.190 58.259 56.100 -0.052 0.000 0.968 215 R CB 0.237 30.532 30.300 -0.007 0.000 0.861 215 R HN 0.129 8.305 8.270 0.038 0.116 0.440 216 A N -1.964 120.796 122.820 -0.100 0.000 2.016 216 A HA -0.025 nan 4.320 nan 0.000 0.217 216 A C -0.217 177.305 177.584 -0.103 0.000 1.162 216 A CA 1.103 53.099 52.037 -0.068 0.000 0.662 216 A CB 0.713 19.701 19.000 -0.019 0.000 0.812 216 A HN -0.497 7.475 8.150 -0.100 0.118 0.450 217 V N -1.481 118.258 119.914 -0.291 0.000 2.694 217 V HA -0.251 nan 4.120 nan 0.000 0.306 217 V C 0.290 176.332 176.094 -0.085 0.000 1.054 217 V CA 1.040 63.177 62.300 -0.270 0.000 1.161 217 V CB -0.850 30.722 31.823 -0.418 0.000 0.916 217 V HN -0.530 7.286 8.190 -0.401 0.133 0.490 218 R N 5.830 126.328 120.500 -0.003 0.000 1.041 218 R HA -0.372 nan 4.340 nan 0.000 0.426 218 R C -1.911 174.484 176.300 0.158 0.000 1.363 218 R CA 0.416 56.547 56.100 0.052 0.000 1.277 218 R CB 0.044 30.340 30.300 -0.006 0.000 3.597 218 R HN 0.490 8.739 8.270 -0.035 0.000 0.505 219 H N 1.862 120.829 119.070 -0.172 0.000 3.766 219 H HA 0.311 nan 4.556 nan 0.000 0.346 219 H C -1.411 173.745 175.328 -0.286 0.000 1.689 219 H CA -1.415 54.462 56.048 -0.286 0.000 1.205 219 H CB 3.398 33.071 29.762 -0.149 0.000 1.575 219 H HN 0.341 8.685 8.280 0.107 0.000 0.704 220 H N -0.193 118.949 119.070 0.120 0.000 2.637 220 H HA 0.194 nan 4.556 nan 0.000 0.363 220 H C -0.910 174.451 175.328 0.055 0.000 1.131 220 H CA -0.799 55.282 56.048 0.054 0.000 1.183 220 H CB 2.357 32.130 29.762 0.017 0.000 1.637 220 H HN 0.078 8.409 8.280 0.084 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.108 53.050 0.097 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.176 0.000 0.667