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_P 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.208 114.497 115.700 0.009 0.000 6.434 2 S HA 0.139 nan 4.470 nan 0.000 0.095 2 S C -1.079 173.530 174.600 0.015 0.000 1.248 2 S CA 0.251 58.458 58.200 0.012 0.000 1.312 2 S CB 0.802 64.005 63.200 0.005 0.000 1.909 2 S HN -0.345 7.969 8.310 0.007 0.000 0.583 3 L N 2.437 123.660 121.223 0.001 0.000 2.325 3 L HA 0.233 nan 4.340 nan 0.000 0.278 3 L C -0.326 176.533 176.870 -0.017 0.000 1.023 3 L CA -0.588 54.248 54.840 -0.006 0.000 0.811 3 L CB 1.619 43.654 42.059 -0.041 0.000 1.249 3 L HN -0.240 7.985 8.230 -0.008 0.000 0.431 4 S N 2.882 118.574 115.700 -0.013 0.000 2.624 4 S HA 0.137 nan 4.470 nan 0.000 0.263 4 S C 0.771 175.343 174.600 -0.047 0.000 1.287 4 S CA -0.662 57.531 58.200 -0.012 0.000 0.990 4 S CB 1.240 64.454 63.200 0.023 0.000 0.950 4 S HN 0.292 8.601 8.310 -0.001 0.000 0.561 5 K N 2.425 122.805 120.400 -0.033 0.000 2.032 5 K HA -0.378 nan 4.320 nan 0.000 0.209 5 K C 2.306 178.861 176.600 -0.076 0.000 1.048 5 K CA 3.549 59.809 56.287 -0.044 0.000 0.927 5 K CB -0.258 32.228 32.500 -0.023 0.000 0.712 5 K HN 0.672 8.913 8.250 -0.015 0.000 0.441 6 E N -1.203 118.959 120.200 -0.064 0.000 2.038 6 E HA -0.304 nan 4.350 nan 0.000 0.195 6 E C 2.043 178.432 176.600 -0.352 0.000 1.000 6 E CA 3.092 59.432 56.400 -0.099 0.000 0.803 6 E CB -0.875 28.858 29.700 0.056 0.000 0.750 6 E HN 0.161 8.501 8.360 -0.025 0.005 0.448 7 A N -1.114 121.426 122.820 -0.468 0.000 1.892 7 A HA -0.332 nan 4.320 nan 0.000 0.218 7 A C 2.078 179.411 177.584 -0.417 0.000 1.188 7 A CA 2.997 54.614 52.037 -0.700 0.000 0.631 7 A CB -0.938 17.879 19.000 -0.305 0.000 0.822 7 A HN -0.374 7.627 8.150 -0.248 0.000 0.447 8 A N -1.339 121.331 122.820 -0.250 0.000 1.858 8 A HA -0.331 nan 4.320 nan 0.000 0.216 8 A C 2.029 179.521 177.584 -0.154 0.000 1.190 8 A CA 3.041 54.974 52.037 -0.174 0.000 0.617 8 A CB -0.840 18.095 19.000 -0.108 0.000 0.827 8 A HN -0.228 7.801 8.150 -0.201 0.000 0.443 9 L N -1.721 119.418 121.223 -0.140 0.000 1.971 9 L HA -0.514 nan 4.340 nan 0.000 0.215 9 L C 2.296 179.108 176.870 -0.097 0.000 1.072 9 L CA 3.409 58.188 54.840 -0.102 0.000 0.758 9 L CB -0.451 41.563 42.059 -0.075 0.000 0.889 9 L HN -0.019 8.126 8.230 -0.142 0.000 0.433 10 V N -1.234 118.609 119.914 -0.118 0.000 2.287 10 V HA -0.557 nan 4.120 nan 0.000 0.248 10 V C 1.972 178.088 176.094 0.037 0.000 1.053 10 V CA 4.675 66.972 62.300 -0.005 0.000 1.027 10 V CB -1.056 30.775 31.823 0.013 0.000 0.646 10 V HN 0.132 8.204 8.190 -0.198 0.000 0.447 11 H N -0.371 118.558 119.070 -0.236 0.000 2.319 11 H HA -0.448 nan 4.556 nan 0.000 0.299 11 H C 1.951 177.174 175.328 -0.176 0.000 1.092 11 H CA 3.837 59.661 56.048 -0.374 0.000 1.302 11 H CB -0.112 29.108 29.762 -0.904 0.000 1.373 11 H HN 0.109 8.273 8.280 -0.194 0.000 0.497 12 E N -0.877 119.144 120.200 -0.298 0.000 2.058 12 E HA -0.483 nan 4.350 nan 0.000 0.194 12 E C 2.279 178.766 176.600 -0.188 0.000 0.997 12 E CA 3.010 59.244 56.400 -0.276 0.000 0.801 12 E CB -0.149 29.458 29.700 -0.155 0.000 0.746 12 E HN -0.051 8.201 8.360 -0.180 0.000 0.450 13 A N -0.090 122.664 122.820 -0.111 0.000 1.892 13 A HA -0.294 nan 4.320 nan 0.000 0.218 13 A C 2.236 179.785 177.584 -0.058 0.000 1.188 13 A CA 3.227 55.225 52.037 -0.064 0.000 0.631 13 A CB -0.773 18.209 19.000 -0.030 0.000 0.822 13 A HN 0.162 8.253 8.150 -0.099 0.000 0.447 14 L N -2.489 118.711 121.223 -0.038 0.000 2.017 14 L HA -0.447 nan 4.340 nan 0.000 0.208 14 L C 2.356 179.197 176.870 -0.050 0.000 1.073 14 L CA 3.221 58.060 54.840 -0.003 0.000 0.745 14 L CB -0.386 41.745 42.059 0.120 0.000 0.894 14 L HN -0.036 8.181 8.230 -0.021 0.000 0.432 15 V N -1.274 118.549 119.914 -0.150 0.000 2.332 15 V HA -0.443 nan 4.120 nan 0.000 0.248 15 V C 2.359 178.394 176.094 -0.098 0.000 1.055 15 V CA 3.527 65.732 62.300 -0.157 0.000 1.038 15 V CB -1.245 30.396 31.823 -0.303 0.000 0.651 15 V HN -0.071 7.972 8.190 -0.245 0.000 0.450 16 A N 0.238 122.998 122.820 -0.099 0.000 1.883 16 A HA -0.246 nan 4.320 nan 0.000 0.217 16 A C 1.574 179.132 177.584 -0.044 0.000 1.186 16 A CA 2.837 54.834 52.037 -0.067 0.000 0.624 16 A CB -0.243 18.719 19.000 -0.063 0.000 0.822 16 A HN 0.340 8.415 8.150 -0.126 0.000 0.444 17 R N -2.885 117.591 120.500 -0.039 0.000 2.276 17 R HA 0.014 nan 4.340 nan 0.000 0.203 17 R C 0.053 176.343 176.300 -0.017 0.000 1.017 17 R CA -0.529 55.556 56.100 -0.025 0.000 1.010 17 R CB -0.146 30.140 30.300 -0.023 0.000 0.900 17 R HN -0.174 8.069 8.270 -0.046 0.000 0.469 18 G N -3.058 105.731 108.800 -0.019 0.000 2.198 18 G HA2 -0.309 nan 3.960 nan 0.000 0.257 18 G HA3 -0.309 nan 3.960 nan 0.000 0.257 18 G C -0.010 174.894 174.900 0.008 0.000 1.042 18 G CA 0.534 45.631 45.100 -0.006 0.000 0.791 18 G HN -0.655 7.423 8.290 -0.030 0.194 0.502 19 L N -2.471 118.759 121.223 0.011 0.000 2.728 19 L HA 0.204 nan 4.340 nan 0.000 0.238 19 L C -0.755 176.152 176.870 0.062 0.000 1.143 19 L CA -0.912 53.942 54.840 0.024 0.000 0.937 19 L CB 0.245 42.306 42.059 0.002 0.000 1.225 19 L HN -0.101 8.109 8.230 0.002 0.021 0.507 20 E N -1.641 118.609 120.200 0.083 0.000 2.392 20 E HA -0.070 nan 4.350 nan 0.000 0.259 20 E C -0.137 176.545 176.600 0.137 0.000 1.108 20 E CA -0.199 56.295 56.400 0.158 0.000 0.916 20 E CB 1.233 31.036 29.700 0.171 0.000 0.989 20 E HN -0.586 7.743 8.360 0.051 0.062 0.432 21 T N 3.802 118.458 114.554 0.169 0.000 2.901 21 T HA 0.183 nan 4.350 nan 0.000 0.301 21 T C -1.838 172.915 174.700 0.088 0.000 1.012 21 T CA -0.640 61.523 62.100 0.106 0.000 1.135 21 T CB -0.187 68.730 68.868 0.083 0.000 0.936 21 T HN 0.236 8.619 8.240 0.240 0.000 0.539 22 P HA -0.098 nan 4.420 nan 0.000 0.252 22 P C -1.463 175.859 177.300 0.036 0.000 1.183 22 P CA 0.516 63.642 63.100 0.044 0.000 0.973 22 P CB -0.342 31.376 31.700 0.031 0.000 0.990 23 L N 2.689 123.944 121.223 0.053 0.000 2.354 23 L HA 0.320 nan 4.340 nan 0.000 0.269 23 L C -0.223 176.670 176.870 0.038 0.000 1.005 23 L CA -0.706 54.161 54.840 0.045 0.000 0.819 23 L CB 2.322 44.426 42.059 0.075 0.000 1.311 23 L HN -0.088 8.184 8.230 0.070 0.000 0.423 24 R N 2.793 123.305 120.500 0.021 0.000 2.589 24 R HA 0.434 nan 4.340 nan 0.000 0.293 24 R C -1.990 174.318 176.300 0.012 0.000 0.963 24 R CA -2.664 53.444 56.100 0.012 0.000 0.905 24 R CB 0.624 30.924 30.300 -0.001 0.000 1.144 24 R HN 0.191 8.470 8.270 0.015 0.000 0.459 25 P HA 0.097 nan 4.420 nan 0.000 0.268 25 P C -1.997 175.296 177.300 -0.010 0.000 1.205 25 P CA -1.057 62.046 63.100 0.004 0.000 0.771 25 P CB -0.067 31.632 31.700 -0.002 0.000 0.858 26 P HA -0.050 nan 4.420 nan 0.000 0.257 26 P C -0.166 177.107 177.300 -0.046 0.000 1.189 26 P CA 0.086 63.184 63.100 -0.004 0.000 0.780 26 P CB 0.369 32.079 31.700 0.017 0.000 0.772 27 V N 3.850 123.721 119.914 -0.072 0.000 2.370 27 V HA -0.228 nan 4.120 nan 0.000 0.252 27 V C 0.680 176.505 176.094 -0.449 0.000 1.068 27 V CA 1.719 63.892 62.300 -0.211 0.000 1.061 27 V CB -0.348 31.397 31.823 -0.132 0.000 0.656 27 V HN 0.383 8.554 8.190 -0.032 0.000 0.455 28 H N -4.016 115.066 119.070 0.020 0.000 3.046 28 H HA 0.186 nan 4.556 nan 0.000 0.363 28 H C -1.279 174.063 175.328 0.022 0.000 1.203 28 H CA -1.264 54.796 56.048 0.020 0.000 1.169 28 H CB 2.330 32.104 29.762 0.021 0.000 1.851 28 H HN -0.507 7.771 8.280 0.033 0.021 0.546 29 E N 3.711 124.005 120.200 0.156 0.000 1.985 29 E HA -0.030 nan 4.350 nan 0.000 0.268 29 E C -0.730 175.921 176.600 0.085 0.000 1.219 29 E CA 0.413 56.868 56.400 0.093 0.000 0.942 29 E CB -0.505 29.237 29.700 0.069 0.000 1.045 29 E HN 0.212 8.678 8.360 0.176 0.000 0.413 30 M N 4.476 124.125 119.600 0.081 0.000 2.472 30 M HA 0.129 nan 4.480 nan 0.000 0.331 30 M C -0.292 176.041 176.300 0.056 0.000 1.170 30 M CA -0.711 54.630 55.300 0.067 0.000 1.009 30 M CB 2.064 34.709 32.600 0.076 0.000 1.672 30 M HN -0.352 7.987 8.290 0.081 0.000 0.453 31 D N 2.170 122.598 120.400 0.047 0.000 2.341 31 D HA 0.092 nan 4.640 nan 0.000 0.245 31 D C 0.534 176.864 176.300 0.050 0.000 1.106 31 D CA 0.345 54.371 54.000 0.043 0.000 0.905 31 D CB 0.920 41.741 40.800 0.035 0.000 1.202 31 D HN 0.075 8.472 8.370 0.044 0.000 0.426 32 N N 2.466 121.195 118.700 0.049 0.000 2.272 32 N HA -0.383 nan 4.740 nan 0.000 0.185 32 N C 1.744 177.289 175.510 0.058 0.000 1.014 32 N CA 3.278 56.362 53.050 0.057 0.000 0.870 32 N CB -0.203 38.316 38.487 0.053 0.000 0.975 32 N HN 0.572 8.978 8.380 0.045 0.000 0.433 33 E N -1.931 118.297 120.200 0.048 0.000 2.051 33 E HA -0.322 nan 4.350 nan 0.000 0.192 33 E C 2.244 178.876 176.600 0.053 0.000 0.991 33 E CA 3.957 60.384 56.400 0.045 0.000 0.799 33 E CB -0.465 29.255 29.700 0.032 0.000 0.748 33 E HN 0.629 8.986 8.360 0.042 0.028 0.449 34 T N -2.704 111.880 114.554 0.051 0.000 2.821 34 T HA -0.143 nan 4.350 nan 0.000 0.267 34 T C 2.119 176.861 174.700 0.070 0.000 1.046 34 T CA 3.343 65.475 62.100 0.054 0.000 1.139 34 T CB -0.721 68.174 68.868 0.045 0.000 0.871 34 T HN -0.442 7.738 8.240 0.047 0.088 0.454 35 R N 1.563 122.109 120.500 0.077 0.000 2.073 35 R HA -0.370 nan 4.340 nan 0.000 0.234 35 R C 2.228 178.591 176.300 0.105 0.000 1.134 35 R CA 3.821 59.977 56.100 0.094 0.000 0.952 35 R CB -0.203 30.154 30.300 0.094 0.000 0.850 35 R HN -0.090 8.222 8.270 0.070 0.000 0.433 36 K N -0.484 119.974 120.400 0.097 0.000 2.032 36 K HA -0.377 nan 4.320 nan 0.000 0.209 36 K C 2.495 179.154 176.600 0.099 0.000 1.048 36 K CA 3.452 59.798 56.287 0.099 0.000 0.927 36 K CB -0.251 32.302 32.500 0.089 0.000 0.712 36 K HN 0.218 8.520 8.250 0.087 0.000 0.441 37 S N 0.154 115.912 115.700 0.097 0.000 2.370 37 S HA -0.329 nan 4.470 nan 0.000 0.226 37 S C 2.233 176.871 174.600 0.063 0.000 1.033 37 S CA 3.233 61.489 58.200 0.093 0.000 1.011 37 S CB -0.287 62.963 63.200 0.083 0.000 0.852 37 S HN -0.248 8.115 8.310 0.088 0.000 0.457 38 L N 2.133 123.406 121.223 0.083 0.000 2.017 38 L HA -0.355 nan 4.340 nan 0.000 0.208 38 L C 2.250 179.237 176.870 0.196 0.000 1.073 38 L CA 3.068 57.974 54.840 0.110 0.000 0.745 38 L CB -0.355 41.794 42.059 0.150 0.000 0.894 38 L HN -0.073 8.209 8.230 0.087 0.000 0.432 39 I N -1.230 119.451 120.570 0.185 0.000 2.226 39 I HA -0.626 nan 4.170 nan 0.000 0.245 39 I C 1.658 177.832 176.117 0.095 0.000 1.100 39 I CA 4.090 65.502 61.300 0.187 0.000 1.374 39 I CB -0.512 37.580 38.000 0.153 0.000 1.057 39 I HN 0.198 8.498 8.210 0.150 0.000 0.413 40 A N -0.993 121.834 122.820 0.012 0.000 1.908 40 A HA -0.335 nan 4.320 nan 0.000 0.218 40 A C 2.084 179.595 177.584 -0.123 0.000 1.181 40 A CA 3.504 55.474 52.037 -0.112 0.000 0.627 40 A CB -1.085 17.799 19.000 -0.193 0.000 0.818 40 A HN 0.496 8.668 8.150 0.038 0.000 0.445 41 G N -2.012 106.733 108.800 -0.092 0.000 2.421 41 G HA2 -0.383 nan 3.960 nan 0.000 0.216 41 G HA3 -0.383 nan 3.960 nan 0.000 0.216 41 G C 1.416 176.226 174.900 -0.149 0.000 1.171 41 G CA 2.173 47.186 45.100 -0.144 0.000 0.775 41 G HN 0.107 8.293 8.290 -0.051 0.073 0.543 42 H N 2.709 121.765 119.070 -0.024 0.000 2.353 42 H HA -0.203 nan 4.556 nan 0.000 0.300 42 H C 2.605 177.921 175.328 -0.020 0.000 1.090 42 H CA 3.891 59.933 56.048 -0.010 0.000 1.327 42 H CB -0.028 29.741 29.762 0.013 0.000 1.383 42 H HN -0.262 8.013 8.280 -0.008 0.000 0.508 43 M N -1.200 118.445 119.600 0.074 0.000 2.117 43 M HA -0.271 nan 4.480 nan 0.000 0.262 43 M C 2.357 178.643 176.300 -0.023 0.000 1.065 43 M CA 1.984 57.290 55.300 0.009 0.000 1.114 43 M CB -1.449 31.119 32.600 -0.053 0.000 1.361 43 M HN 0.382 8.717 8.290 0.076 0.000 0.408 44 T N 2.853 117.372 114.554 -0.059 0.000 2.665 44 T HA -0.392 nan 4.350 nan 0.000 0.268 44 T C 2.243 176.921 174.700 -0.037 0.000 1.035 44 T CA 5.305 67.364 62.100 -0.067 0.000 1.151 44 T CB -0.781 68.031 68.868 -0.094 0.000 0.862 44 T HN 0.342 8.463 8.240 -0.079 0.071 0.438 45 E N 0.957 121.139 120.200 -0.030 0.000 2.051 45 E HA -0.308 nan 4.350 nan 0.000 0.192 45 E C 2.316 178.920 176.600 0.007 0.000 0.991 45 E CA 2.804 59.196 56.400 -0.012 0.000 0.799 45 E CB -0.731 28.965 29.700 -0.007 0.000 0.748 45 E HN -0.439 7.895 8.360 -0.042 0.000 0.449 46 I N 0.419 121.002 120.570 0.022 0.000 2.163 46 I HA -0.568 nan 4.170 nan 0.000 0.243 46 I C 2.189 178.314 176.117 0.013 0.000 1.085 46 I CA 3.881 65.197 61.300 0.026 0.000 1.347 46 I CB -0.181 37.843 38.000 0.039 0.000 1.044 46 I HN -0.073 8.090 8.210 0.031 0.066 0.408 47 M N -1.848 117.754 119.600 0.003 0.000 2.149 47 M HA -0.544 nan 4.480 nan 0.000 0.261 47 M C 2.376 178.674 176.300 -0.002 0.000 1.064 47 M CA 4.272 59.571 55.300 -0.002 0.000 1.102 47 M CB -0.352 32.239 32.600 -0.014 0.000 1.369 47 M HN 0.081 8.371 8.290 -0.001 0.000 0.408 48 Q N -0.894 118.903 119.800 -0.006 0.000 2.119 48 Q HA -0.239 nan 4.340 nan 0.000 0.201 48 Q C 3.275 179.275 176.000 0.000 0.000 0.972 48 Q CA 2.888 58.688 55.803 -0.005 0.000 0.847 48 Q CB -0.059 28.673 28.738 -0.010 0.000 0.903 48 Q HN -0.162 8.026 8.270 -0.009 0.076 0.433 49 L N -0.202 121.024 121.223 0.004 0.000 2.275 49 L HA -0.282 nan 4.340 nan 0.000 0.215 49 L C 1.407 178.283 176.870 0.008 0.000 1.119 49 L CA 2.797 57.642 54.840 0.007 0.000 0.790 49 L CB -0.044 42.023 42.059 0.012 0.000 0.919 49 L HN 0.060 8.212 8.230 0.005 0.081 0.443 50 L N -4.615 116.613 121.223 0.009 0.000 2.591 50 L HA -0.018 nan 4.340 nan 0.000 0.228 50 L C -0.148 176.726 176.870 0.007 0.000 1.133 50 L CA 0.054 54.900 54.840 0.010 0.000 0.880 50 L CB 0.032 42.098 42.059 0.012 0.000 1.033 50 L HN -0.486 7.606 8.230 0.008 0.143 0.450 51 N N -3.701 115.002 118.700 0.004 0.000 2.776 51 N HA -0.329 nan 4.740 nan 0.000 0.250 51 N C -0.568 174.942 175.510 0.001 0.000 1.112 51 N CA 1.212 54.264 53.050 0.002 0.000 0.733 51 N CB -1.595 36.894 38.487 0.003 0.000 1.097 51 N HN -0.094 8.067 8.380 0.004 0.222 0.558 52 L N -0.428 120.795 121.223 0.000 0.000 2.367 52 L HA 0.040 nan 4.340 nan 0.000 0.275 52 L C 0.070 176.938 176.870 -0.003 0.000 1.129 52 L CA -0.126 54.713 54.840 -0.001 0.000 0.839 52 L CB 0.416 42.474 42.059 -0.002 0.000 1.133 52 L HN -0.527 7.676 8.230 0.000 0.027 0.453 53 D N 4.127 124.526 120.400 -0.003 0.000 2.455 53 D HA -0.023 nan 4.640 nan 0.000 0.234 53 D C 0.770 177.067 176.300 -0.004 0.000 1.224 53 D CA -0.723 53.276 54.000 -0.003 0.000 0.999 53 D CB -0.599 40.200 40.800 -0.002 0.000 1.072 53 D HN 0.311 8.680 8.370 -0.002 0.000 0.514 54 L N 4.527 125.746 121.223 -0.006 0.000 2.642 54 L HA -0.200 nan 4.340 nan 0.000 0.236 54 L C 0.355 177.223 176.870 -0.003 0.000 1.169 54 L CA 1.442 56.277 54.840 -0.008 0.000 0.851 54 L CB -0.825 41.225 42.059 -0.014 0.000 0.968 54 L HN -0.084 8.118 8.230 -0.007 0.024 0.453 55 A N -1.919 120.900 122.820 -0.002 0.000 2.123 55 A HA -0.033 nan 4.320 nan 0.000 0.214 55 A C 0.283 177.868 177.584 0.001 0.000 1.152 55 A CA -0.041 51.996 52.037 0.001 0.000 0.728 55 A CB 0.601 19.601 19.000 -0.000 0.000 0.814 55 A HN -0.579 7.731 8.150 -0.003 -0.161 0.464 56 D N 0.044 120.444 120.400 0.000 0.000 2.425 56 D HA -0.131 nan 4.640 nan 0.000 0.247 56 D C 1.114 177.415 176.300 0.002 0.000 1.147 56 D CA 0.669 54.669 54.000 0.000 0.000 0.879 56 D CB 1.658 42.458 40.800 -0.001 0.000 1.179 56 D HN -0.599 7.730 8.370 -0.001 0.040 0.456 57 D N 6.211 126.612 120.400 0.002 0.000 2.158 57 D HA -0.392 nan 4.640 nan 0.000 0.197 57 D C 1.613 177.915 176.300 0.003 0.000 0.995 57 D CA 3.388 57.390 54.000 0.003 0.000 0.846 57 D CB -0.393 40.408 40.800 0.001 0.000 0.941 57 D HN 0.442 8.812 8.370 0.001 0.000 0.456 58 S N -0.421 115.279 115.700 0.001 0.000 2.387 58 S HA -0.153 nan 4.470 nan 0.000 0.226 58 S C 1.747 176.347 174.600 -0.001 0.000 1.026 58 S CA 2.745 60.945 58.200 -0.001 0.000 0.972 58 S CB 0.162 63.360 63.200 -0.003 0.000 0.814 58 S HN -0.615 7.828 8.310 -0.000 -0.134 0.477 59 L N 0.384 121.606 121.223 -0.001 0.000 2.375 59 L HA -0.099 nan 4.340 nan 0.000 0.215 59 L C 2.362 179.231 176.870 -0.001 0.000 1.108 59 L CA 1.266 56.104 54.840 -0.003 0.000 0.830 59 L CB -0.105 41.951 42.059 -0.005 0.000 0.959 59 L HN -0.763 7.618 8.230 -0.000 -0.152 0.457 60 M N 1.195 120.799 119.600 0.007 0.000 2.151 60 M HA -0.512 nan 4.480 nan 0.000 0.256 60 M C 1.135 177.459 176.300 0.040 0.000 1.072 60 M CA 4.013 59.324 55.300 0.018 0.000 1.090 60 M CB 0.027 32.639 32.600 0.021 0.000 1.294 60 M HN 0.098 8.391 8.290 0.006 0.000 0.415 61 E N -5.194 115.036 120.200 0.051 0.000 2.502 61 E HA -0.012 nan 4.350 nan 0.000 0.194 61 E C 1.512 178.150 176.600 0.063 0.000 1.062 61 E CA 0.759 57.218 56.400 0.098 0.000 0.867 61 E CB -0.143 29.598 29.700 0.069 0.000 0.888 61 E HN 0.218 8.598 8.360 0.032 0.000 0.510 62 T N 3.183 117.742 114.554 0.009 0.000 2.635 62 T HA -0.160 nan 4.350 nan 0.000 0.267 62 T C -0.649 174.016 174.700 -0.059 0.000 1.040 62 T CA 6.628 68.714 62.100 -0.022 0.000 1.156 62 T CB -2.364 66.487 68.868 -0.028 0.000 0.863 62 T HN -0.231 7.849 8.240 0.005 0.164 0.430 63 P HA -0.237 nan 4.420 nan 0.000 0.216 63 P C 1.871 179.051 177.300 -0.200 0.000 1.150 63 P CA 3.626 66.616 63.100 -0.183 0.000 0.843 63 P CB -0.236 31.310 31.700 -0.257 0.000 0.787 64 H N -2.124 116.919 119.070 -0.046 0.000 2.343 64 H HA -0.127 nan 4.556 nan 0.000 0.303 64 H C 2.529 177.822 175.328 -0.057 0.000 1.068 64 H CA 4.038 60.060 56.048 -0.042 0.000 1.359 64 H CB 0.016 29.762 29.762 -0.028 0.000 1.402 64 H HN -0.633 7.568 8.280 -0.094 0.023 0.515 65 R N -0.006 120.531 120.500 0.062 0.000 2.091 65 R HA -0.408 nan 4.340 nan 0.000 0.238 65 R C 2.594 178.854 176.300 -0.067 0.000 1.136 65 R CA 3.913 60.012 56.100 -0.002 0.000 0.959 65 R CB -0.230 30.064 30.300 -0.011 0.000 0.856 65 R HN 0.013 8.330 8.270 0.077 0.000 0.437 66 I N -1.121 119.370 120.570 -0.132 0.000 2.202 66 I HA -0.467 nan 4.170 nan 0.000 0.242 66 I C 1.373 177.257 176.117 -0.388 0.000 1.091 66 I CA 3.690 64.813 61.300 -0.295 0.000 1.368 66 I CB -0.337 37.450 38.000 -0.355 0.000 1.058 66 I HN 0.341 8.488 8.210 -0.106 0.000 0.410 67 A N -0.584 122.100 122.820 -0.227 0.000 1.883 67 A HA -0.405 nan 4.320 nan 0.000 0.217 67 A C 1.580 179.164 177.584 -0.000 0.000 1.186 67 A CA 3.467 55.441 52.037 -0.105 0.000 0.624 67 A CB -1.046 17.946 19.000 -0.012 0.000 0.822 67 A HN -0.394 7.656 8.150 -0.167 0.000 0.444 68 K N -1.358 119.045 120.400 0.004 0.000 2.097 68 K HA -0.313 nan 4.320 nan 0.000 0.205 68 K C 2.032 178.646 176.600 0.024 0.000 1.050 68 K CA 2.969 59.272 56.287 0.027 0.000 0.938 68 K CB -0.027 32.484 32.500 0.019 0.000 0.718 68 K HN -0.154 8.094 8.250 -0.003 0.000 0.442 69 M N 0.189 119.783 119.600 -0.009 0.000 2.080 69 M HA -0.426 nan 4.480 nan 0.000 0.260 69 M C 2.453 178.789 176.300 0.060 0.000 1.068 69 M CA 3.724 59.020 55.300 -0.008 0.000 1.109 69 M CB 0.008 32.586 32.600 -0.036 0.000 1.342 69 M HN -0.209 8.054 8.290 -0.046 0.000 0.405 70 Y N -1.857 118.394 120.300 -0.082 0.000 2.070 70 Y HA -0.383 nan 4.550 nan 0.000 0.279 70 Y C 2.611 178.568 175.900 0.094 0.000 1.134 70 Y CA 1.615 59.710 58.100 -0.009 0.000 1.113 70 Y CB -1.292 37.322 38.460 0.257 0.000 0.981 70 Y HN -0.116 8.248 8.280 0.140 0.000 0.487 71 V N -1.183 118.903 119.914 0.288 0.000 2.261 71 V HA -0.409 nan 4.120 nan 0.000 0.246 71 V C 1.896 178.049 176.094 0.099 0.000 1.047 71 V CA 3.562 65.970 62.300 0.180 0.000 1.015 71 V CB -0.711 31.198 31.823 0.143 0.000 0.642 71 V HN -0.331 8.031 8.190 0.286 0.000 0.446 72 D N -4.297 116.141 120.400 0.064 0.000 2.240 72 D HA 0.071 nan 4.640 nan 0.000 0.206 72 D C 0.998 177.294 176.300 -0.008 0.000 0.963 72 D CA 2.207 56.223 54.000 0.026 0.000 0.863 72 D CB 0.632 41.443 40.800 0.018 0.000 0.973 72 D HN 0.142 8.448 8.370 0.071 0.106 0.501 73 E N -0.877 119.303 120.200 -0.032 0.000 2.587 73 E HA 0.148 nan 4.350 nan 0.000 0.260 73 E C 2.444 178.951 176.600 -0.155 0.000 0.928 73 E CA 0.766 57.117 56.400 -0.081 0.000 1.084 73 E CB 1.275 30.927 29.700 -0.080 0.000 2.100 73 E HN -0.445 7.800 8.360 -0.014 0.106 0.551 74 I N -2.512 117.896 120.570 -0.269 0.000 2.623 74 I HA -0.353 nan 4.170 nan 0.000 0.261 74 I C 0.189 175.998 176.117 -0.513 0.000 1.204 74 I CA 2.975 63.998 61.300 -0.462 0.000 1.444 74 I CB 0.103 37.698 38.000 -0.676 0.000 1.094 74 I HN -0.382 7.685 8.210 -0.239 0.000 0.451 75 F N -4.186 115.672 119.950 -0.153 0.000 2.735 75 F HA 0.385 nan 4.527 nan 0.000 0.308 75 F C 0.864 176.551 175.800 -0.187 0.000 1.112 75 F CA -2.884 54.992 58.000 -0.207 0.000 1.235 75 F CB -0.060 38.811 39.000 -0.216 0.000 1.027 75 F HN -0.668 7.469 8.300 -0.209 0.037 0.528 76 S N 2.967 118.645 115.700 -0.036 0.000 2.419 76 S HA -0.289 nan 4.470 nan 0.000 0.233 76 S C 2.523 177.000 174.600 -0.205 0.000 1.016 76 S CA 3.535 61.695 58.200 -0.067 0.000 0.974 76 S CB -0.456 62.715 63.200 -0.049 0.000 0.786 76 S HN 0.395 8.552 8.310 -0.076 0.107 0.492 77 G N 2.050 110.598 108.800 -0.419 0.000 2.498 77 G HA2 -0.234 nan 3.960 nan 0.000 0.219 77 G HA3 -0.234 nan 3.960 nan 0.000 0.219 77 G C 0.232 174.577 174.900 -0.925 0.000 1.119 77 G CA 1.645 46.103 45.100 -1.070 0.000 0.766 77 G HN 0.037 8.107 8.290 -0.316 0.030 0.552 78 L N -2.170 118.807 121.223 -0.410 0.000 2.376 78 L HA -0.234 nan 4.340 nan 0.000 0.219 78 L C -0.070 176.713 176.870 -0.145 0.000 1.133 78 L CA 1.044 55.738 54.840 -0.244 0.000 0.816 78 L CB -0.026 41.960 42.059 -0.121 0.000 0.933 78 L HN -0.683 7.336 8.230 -0.274 0.047 0.449 79 D N -1.527 118.808 120.400 -0.109 0.000 2.373 79 D HA 0.134 nan 4.640 nan 0.000 0.227 79 D C -0.127 176.250 176.300 0.129 0.000 1.091 79 D CA -1.784 52.238 54.000 0.037 0.000 0.840 79 D CB 0.512 41.342 40.800 0.050 0.000 1.060 79 D HN -0.490 7.630 8.370 -0.156 0.157 0.502 80 Y N 5.136 125.529 120.300 0.154 0.000 2.716 80 Y HA -0.319 nan 4.550 nan 0.000 0.302 80 Y C 0.892 176.850 175.900 0.098 0.000 1.160 80 Y CA 1.923 60.126 58.100 0.171 0.000 1.362 80 Y CB -0.753 37.691 38.460 -0.026 0.000 0.988 80 Y HN 0.523 9.030 8.280 0.379 0.000 0.546 81 A N -0.390 122.547 122.820 0.194 0.000 2.167 81 A HA -0.131 nan 4.320 nan 0.000 0.214 81 A C 0.762 178.415 177.584 0.116 0.000 1.151 81 A CA 1.991 54.102 52.037 0.123 0.000 0.735 81 A CB -0.765 18.288 19.000 0.088 0.000 0.802 81 A HN -0.300 8.142 8.150 0.180 -0.184 0.467 82 N N -2.526 116.273 118.700 0.165 0.000 2.280 82 N HA 0.054 nan 4.740 nan 0.000 0.192 82 N C -0.837 174.716 175.510 0.072 0.000 1.109 82 N CA -0.343 52.798 53.050 0.151 0.000 0.855 82 N CB 1.258 39.862 38.487 0.194 0.000 0.974 82 N HN -0.357 8.001 8.380 0.224 0.157 0.482 83 F N 3.330 123.114 119.950 -0.277 0.000 2.572 83 F HA -0.094 nan 4.527 nan 0.000 0.370 83 F C -1.713 173.880 175.800 -0.344 0.000 1.103 83 F CA -1.519 56.038 58.000 -0.738 0.000 1.286 83 F CB 1.103 39.731 39.000 -0.620 0.000 1.105 83 F HN -0.808 7.394 8.300 0.136 0.179 0.583 84 P HA 0.017 nan 4.420 nan 0.000 0.271 84 P C -1.953 175.248 177.300 -0.165 0.000 1.233 84 P CA -0.584 62.296 63.100 -0.366 0.000 0.789 84 P CB 0.768 32.208 31.700 -0.432 0.000 0.951 85 K N -0.560 119.793 120.400 -0.078 0.000 2.312 85 K HA 0.073 nan 4.320 nan 0.000 0.287 85 K C -0.588 176.000 176.600 -0.019 0.000 1.062 85 K CA -0.401 55.880 56.287 -0.009 0.000 0.934 85 K CB 0.614 33.109 32.500 -0.007 0.000 1.027 85 K HN 0.151 8.349 8.250 -0.088 0.000 0.478 86 I N 3.850 124.434 120.570 0.023 0.000 2.342 86 I HA 0.062 nan 4.170 nan 0.000 0.291 86 I C -0.780 175.345 176.117 0.012 0.000 1.010 86 I CA -0.774 60.535 61.300 0.015 0.000 1.308 86 I CB 1.083 39.119 38.000 0.061 0.000 1.400 86 I HN 0.322 8.571 8.210 0.064 0.000 0.488 87 T N 5.749 120.303 114.554 0.001 0.000 2.792 87 T HA 0.366 nan 4.350 nan 0.000 0.280 87 T C -1.511 173.194 174.700 0.008 0.000 0.990 87 T CA -1.260 60.843 62.100 0.006 0.000 0.960 87 T CB 1.075 69.945 68.868 0.003 0.000 0.939 87 T HN 0.194 8.428 8.240 -0.009 0.000 0.439 88 L N 4.181 125.413 121.223 0.014 0.000 2.365 88 L HA 0.933 nan 4.340 nan 0.000 0.273 88 L C -0.623 176.262 176.870 0.025 0.000 1.000 88 L CA -1.107 53.745 54.840 0.020 0.000 0.819 88 L CB 2.390 44.460 42.059 0.018 0.000 1.284 88 L HN 0.214 8.452 8.230 0.015 0.000 0.418 89 I N -1.418 119.172 120.570 0.034 0.000 2.562 89 I HA 0.466 nan 4.170 nan 0.000 0.301 89 I C -1.155 174.984 176.117 0.038 0.000 1.003 89 I CA -2.027 59.293 61.300 0.032 0.000 1.127 89 I CB 3.487 41.506 38.000 0.032 0.000 1.304 89 I HN 0.857 9.093 8.210 0.043 0.000 0.446 90 E N 3.596 123.815 120.200 0.031 0.000 2.415 90 E HA -0.226 nan 4.350 nan 0.000 0.263 90 E C -0.097 176.524 176.600 0.035 0.000 0.995 90 E CA 0.401 56.819 56.400 0.031 0.000 0.915 90 E CB 0.657 30.370 29.700 0.023 0.000 0.951 90 E HN 0.405 8.780 8.360 0.026 0.000 0.449 91 N N 8.225 126.949 118.700 0.040 0.000 3.127 91 N HA -0.075 nan 4.740 nan 0.000 0.317 91 N C 0.534 176.060 175.510 0.026 0.000 1.242 91 N CA -0.997 52.077 53.050 0.039 0.000 1.203 91 N CB -1.266 37.249 38.487 0.047 0.000 1.462 91 N HN 0.363 8.767 8.380 0.041 0.000 0.546 92 K N 2.257 122.671 120.400 0.023 0.000 2.217 92 K HA -0.219 nan 4.320 nan 0.000 0.202 92 K C 0.818 177.426 176.600 0.013 0.000 1.051 92 K CA 2.745 59.042 56.287 0.016 0.000 0.952 92 K CB -0.153 32.356 32.500 0.015 0.000 0.736 92 K HN 0.218 8.416 8.250 0.025 0.067 0.453 93 M N -3.612 115.997 119.600 0.015 0.000 2.549 93 M HA -0.129 nan 4.480 nan 0.000 0.260 93 M C -0.559 175.745 176.300 0.006 0.000 1.076 93 M CA 0.213 55.520 55.300 0.010 0.000 1.090 93 M CB -0.240 32.367 32.600 0.011 0.000 1.418 93 M HN -0.542 7.726 8.290 0.019 0.033 0.486 94 K N -3.827 116.578 120.400 0.008 0.000 3.244 94 K HA -0.389 nan 4.320 nan 0.000 0.270 94 K C -0.628 175.970 176.600 -0.002 0.000 1.016 94 K CA -0.017 56.273 56.287 0.005 0.000 0.754 94 K CB -2.608 29.893 32.500 0.003 0.000 1.326 94 K HN -0.506 7.634 8.250 0.013 0.117 0.465 95 V N -0.622 119.289 119.914 -0.004 0.000 2.508 95 V HA -0.096 nan 4.120 nan 0.000 0.281 95 V C -0.077 176.001 176.094 -0.027 0.000 1.041 95 V CA 1.189 63.477 62.300 -0.020 0.000 1.016 95 V CB 0.151 31.955 31.823 -0.032 0.000 0.984 95 V HN -0.250 8.278 8.190 0.003 -0.336 0.478 96 D N 3.445 123.825 120.400 -0.032 0.000 2.500 96 D HA 0.011 nan 4.640 nan 0.000 0.217 96 D C -0.367 175.903 176.300 -0.050 0.000 1.159 96 D CA 0.076 54.055 54.000 -0.035 0.000 0.828 96 D CB 0.797 41.581 40.800 -0.027 0.000 1.039 96 D HN 0.297 8.649 8.370 -0.029 0.000 0.512 97 E N 0.383 120.552 120.200 -0.052 0.000 2.222 97 E HA 0.113 nan 4.350 nan 0.000 0.272 97 E C -0.831 175.728 176.600 -0.068 0.000 0.982 97 E CA -1.235 55.136 56.400 -0.050 0.000 0.842 97 E CB 1.284 30.966 29.700 -0.030 0.000 1.144 97 E HN -0.347 7.983 8.360 -0.050 0.000 0.397 98 M N -1.550 118.031 119.600 -0.031 0.000 2.248 98 M HA 0.188 nan 4.480 nan 0.000 0.337 98 M C -0.478 175.789 176.300 -0.055 0.000 1.121 98 M CA 0.524 55.817 55.300 -0.011 0.000 1.155 98 M CB 0.801 33.527 32.600 0.210 0.000 1.514 98 M HN -0.038 8.243 8.290 -0.014 0.000 0.452 99 V N 3.718 123.521 119.914 -0.185 0.000 2.398 99 V HA 0.319 nan 4.120 nan 0.000 0.286 99 V C -0.999 175.094 176.094 -0.001 0.000 1.026 99 V CA -0.568 61.649 62.300 -0.139 0.000 0.868 99 V CB 1.049 32.701 31.823 -0.286 0.000 0.982 99 V HN 0.595 8.578 8.190 -0.344 0.000 0.443 100 T N 7.780 122.374 114.554 0.067 0.000 2.807 100 T HA 0.520 nan 4.350 nan 0.000 0.279 100 T C -0.973 173.780 174.700 0.088 0.000 0.993 100 T CA -0.767 61.405 62.100 0.119 0.000 0.970 100 T CB 1.246 70.196 68.868 0.137 0.000 0.950 100 T HN 0.179 8.447 8.240 0.048 0.000 0.441 101 V N 8.213 128.186 119.914 0.098 0.000 2.334 101 V HA 0.405 nan 4.120 nan 0.000 0.281 101 V C -1.588 174.523 176.094 0.030 0.000 1.016 101 V CA -1.064 61.271 62.300 0.057 0.000 0.832 101 V CB 1.056 32.921 31.823 0.070 0.000 0.999 101 V HN 1.103 9.370 8.190 0.128 0.000 0.439 102 R N 4.630 125.114 120.500 -0.028 0.000 2.828 102 R HA 0.488 nan 4.340 nan 0.000 0.264 102 R C -0.449 175.792 176.300 -0.099 0.000 1.022 102 R CA -1.309 54.741 56.100 -0.084 0.000 1.021 102 R CB 1.812 31.990 30.300 -0.202 0.000 1.163 102 R HN 0.295 8.543 8.270 -0.038 0.000 0.494 103 D N -2.390 117.951 120.400 -0.099 0.000 2.699 103 D HA -0.345 nan 4.640 nan 0.000 0.239 103 D C -0.298 175.981 176.300 -0.036 0.000 1.136 103 D CA 1.582 55.539 54.000 -0.071 0.000 0.668 103 D CB -1.424 39.315 40.800 -0.102 0.000 1.060 103 D HN 0.219 8.533 8.370 -0.093 0.000 0.429 104 I N -0.041 120.519 120.570 -0.018 0.000 2.471 104 I HA -0.060 nan 4.170 nan 0.000 0.286 104 I C 0.232 176.347 176.117 -0.003 0.000 1.079 104 I CA 0.338 61.635 61.300 -0.006 0.000 1.398 104 I CB 0.619 38.623 38.000 0.006 0.000 1.403 104 I HN -0.095 8.107 8.210 -0.013 0.000 0.530 105 T N 9.160 123.711 114.554 -0.005 0.000 2.853 105 T HA 0.085 nan 4.350 nan 0.000 0.298 105 T C -0.968 173.730 174.700 -0.004 0.000 0.978 105 T CA 0.888 62.985 62.100 -0.005 0.000 1.152 105 T CB -0.353 68.510 68.868 -0.008 0.000 0.914 105 T HN 0.357 8.593 8.240 -0.007 0.000 0.539 106 L N 7.781 129.002 121.223 -0.004 0.000 2.409 106 L HA 0.520 nan 4.340 nan 0.000 0.272 106 L C -2.386 174.473 176.870 -0.018 0.000 0.980 106 L CA -0.355 54.480 54.840 -0.008 0.000 0.826 106 L CB 3.856 45.915 42.059 0.000 0.000 1.268 106 L HN 0.413 8.642 8.230 -0.002 0.000 0.407 107 T N 1.359 115.895 114.554 -0.031 0.000 2.881 107 T HA 0.552 nan 4.350 nan 0.000 0.291 107 T C -1.563 173.100 174.700 -0.062 0.000 0.990 107 T CA -1.545 60.529 62.100 -0.044 0.000 0.976 107 T CB 1.019 69.857 68.868 -0.049 0.000 0.970 107 T HN 0.121 8.342 8.240 -0.032 0.000 0.438 108 S N 2.786 118.444 115.700 -0.070 0.000 2.911 108 S HA 0.646 nan 4.470 nan 0.000 0.319 108 S C -1.862 172.688 174.600 -0.083 0.000 1.154 108 S CA -2.038 56.115 58.200 -0.078 0.000 0.857 108 S CB 1.773 64.935 63.200 -0.063 0.000 1.279 108 S HN 0.669 8.832 8.310 -0.066 0.107 0.593 109 T N 2.515 117.026 114.554 -0.071 0.000 2.879 109 T HA 0.554 nan 4.350 nan 0.000 0.290 109 T C -1.062 173.622 174.700 -0.027 0.000 0.993 109 T CA -0.017 62.049 62.100 -0.057 0.000 0.975 109 T CB 2.034 70.847 68.868 -0.093 0.000 0.981 109 T HN -0.070 8.134 8.240 -0.060 0.000 0.439 110 c N 6.234 124.858 118.600 0.040 0.000 2.610 110 c HA 0.364 nan 4.570 nan 0.000 0.382 110 c C 1.537 175.713 174.090 0.144 0.000 1.287 110 c CA -2.183 54.197 56.329 0.085 0.000 1.640 110 c CB -1.444 41.181 42.510 0.192 0.000 2.335 110 c HN 0.970 9.238 8.230 0.063 0.000 0.577 111 E N 6.389 126.638 120.200 0.083 0.000 2.331 111 E HA -0.473 nan 4.350 nan 0.000 0.199 111 E C 0.319 177.147 176.600 0.381 0.000 1.008 111 E CA 2.476 59.031 56.400 0.258 0.000 0.843 111 E CB -0.418 29.374 29.700 0.154 0.000 0.761 111 E HN 0.524 8.881 8.360 -0.005 0.000 0.507 112 H N -2.842 116.307 119.070 0.131 0.000 2.512 112 H HA -0.030 nan 4.556 nan 0.000 0.279 112 H C 0.542 175.680 175.328 -0.317 0.000 0.999 112 H CA 1.166 57.157 56.048 -0.096 0.000 1.283 112 H CB 0.653 30.341 29.762 -0.123 0.000 1.421 112 H HN -0.043 8.234 8.280 0.114 0.071 0.554 113 H N -3.385 115.873 119.070 0.314 0.000 3.650 113 H HA 0.045 nan 4.556 nan 0.000 0.260 113 H C -0.735 174.805 175.328 0.353 0.000 1.194 113 H CA -0.484 55.708 56.048 0.239 0.000 1.135 113 H CB 2.389 32.268 29.762 0.195 0.000 1.612 113 H HN -0.674 7.819 8.280 0.406 0.030 0.703 114 F N -1.681 118.382 119.950 0.188 0.000 3.074 114 F HA -0.312 nan 4.527 nan 0.000 0.287 114 F C -1.116 174.784 175.800 0.167 0.000 0.932 114 F CA 1.114 59.213 58.000 0.166 0.000 0.995 114 F CB -2.626 36.465 39.000 0.153 0.000 0.966 114 F HN -0.119 8.593 8.300 0.686 0.000 0.721 115 V N -2.815 117.273 119.914 0.290 0.000 2.769 115 V HA 0.206 nan 4.120 nan 0.000 0.312 115 V C -0.735 175.438 176.094 0.132 0.000 1.058 115 V CA -1.716 60.703 62.300 0.199 0.000 0.952 115 V CB 3.280 35.233 31.823 0.217 0.000 1.019 115 V HN -0.870 7.509 8.190 0.315 0.000 0.445 116 T N 5.402 120.009 114.554 0.088 0.000 2.946 116 T HA 0.064 nan 4.350 nan 0.000 0.311 116 T C -0.660 174.128 174.700 0.146 0.000 1.063 116 T CA 2.093 64.229 62.100 0.061 0.000 1.139 116 T CB -0.130 68.706 68.868 -0.053 0.000 0.994 116 T HN 0.239 8.514 8.240 0.058 0.000 0.547 117 I N 5.448 126.032 120.570 0.023 0.000 2.447 117 I HA 0.437 nan 4.170 nan 0.000 0.287 117 I C -2.427 173.671 176.117 -0.031 0.000 1.023 117 I CA -0.705 60.529 61.300 -0.110 0.000 1.083 117 I CB 3.062 40.894 38.000 -0.279 0.000 1.245 117 I HN 0.400 8.601 8.210 -0.016 0.000 0.434 118 D N 7.743 128.158 120.400 0.025 0.000 2.502 118 D HA 0.781 nan 4.640 nan 0.000 0.249 118 D C -1.808 174.499 176.300 0.012 0.000 1.092 118 D CA -1.513 52.518 54.000 0.051 0.000 0.839 118 D CB 3.375 44.275 40.800 0.165 0.000 1.264 118 D HN 0.510 8.886 8.370 0.010 0.000 0.511 119 G N 3.280 112.081 108.800 0.001 0.000 2.634 119 G HA2 0.657 nan 3.960 nan 0.000 0.309 119 G HA3 0.657 nan 3.960 nan 0.000 0.309 119 G C -2.978 171.927 174.900 0.009 0.000 1.299 119 G CA 0.367 45.470 45.100 0.005 0.000 0.798 119 G HN 0.743 9.032 8.290 -0.001 0.000 0.490 120 K N -1.835 118.572 120.400 0.013 0.000 2.464 120 K HA 0.794 nan 4.320 nan 0.000 0.253 120 K C -2.285 174.323 176.600 0.015 0.000 0.933 120 K CA -1.358 54.935 56.287 0.010 0.000 0.801 120 K CB 4.897 37.402 32.500 0.007 0.000 1.271 120 K HN 0.712 8.972 8.250 0.017 0.000 0.430 121 A N 2.335 125.164 122.820 0.015 0.000 2.337 121 A HA 0.879 nan 4.320 nan 0.000 0.329 121 A C -1.755 175.847 177.584 0.030 0.000 1.146 121 A CA -1.897 50.157 52.037 0.029 0.000 0.800 121 A CB 2.892 21.911 19.000 0.032 0.000 1.220 121 A HN 0.643 8.799 8.150 0.010 0.000 0.472 122 T N 4.464 119.054 114.554 0.060 0.000 2.815 122 T HA 0.611 nan 4.350 nan 0.000 0.289 122 T C -1.644 173.162 174.700 0.177 0.000 1.000 122 T CA -0.203 61.947 62.100 0.084 0.000 0.958 122 T CB 0.974 69.863 68.868 0.035 0.000 0.944 122 T HN 0.603 8.888 8.240 0.076 0.000 0.442 123 V N 6.872 126.869 119.914 0.139 0.000 2.555 123 V HA 0.957 nan 4.120 nan 0.000 0.302 123 V C -2.304 173.865 176.094 0.125 0.000 1.038 123 V CA -1.790 60.566 62.300 0.093 0.000 0.887 123 V CB 3.022 34.871 31.823 0.043 0.000 0.991 123 V HN 0.801 9.055 8.190 0.108 0.000 0.434 124 A N 5.202 128.012 122.820 -0.018 0.000 2.539 124 A HA 1.130 nan 4.320 nan 0.000 0.296 124 A C -3.020 174.522 177.584 -0.069 0.000 1.073 124 A CA -1.278 50.767 52.037 0.013 0.000 0.700 124 A CB 3.656 22.699 19.000 0.072 0.000 1.296 124 A HN 0.641 8.654 8.150 -0.228 0.000 0.405 125 Y N -3.421 116.871 120.300 -0.013 0.000 2.624 125 Y HA 0.783 nan 4.550 nan 0.000 0.334 125 Y C -3.074 172.948 175.900 0.203 0.000 1.155 125 Y CA -1.868 56.286 58.100 0.090 0.000 1.046 125 Y CB 2.730 41.200 38.460 0.017 0.000 1.316 125 Y HN 0.459 8.783 8.280 0.072 0.000 0.457 126 I N 1.439 122.100 120.570 0.152 0.000 2.328 126 I HA 0.368 nan 4.170 nan 0.000 0.287 126 I C -1.994 174.136 176.117 0.023 0.000 1.012 126 I CA -3.320 57.961 61.300 -0.031 0.000 1.195 126 I CB 0.698 38.701 38.000 0.005 0.000 1.350 126 I HN -0.017 8.425 8.210 0.386 0.000 0.464 127 P HA -0.121 nan 4.420 nan 0.000 0.262 127 P C -1.945 175.411 177.300 0.094 0.000 1.182 127 P CA 0.271 63.434 63.100 0.105 0.000 0.761 127 P CB 0.325 32.036 31.700 0.018 0.000 0.795 128 K N 4.072 124.548 120.400 0.126 0.000 3.623 128 K HA 0.053 nan 4.320 nan 0.000 0.187 128 K C -0.040 176.598 176.600 0.063 0.000 1.136 128 K CA 0.161 56.493 56.287 0.075 0.000 1.555 128 K CB 1.096 33.639 32.500 0.072 0.000 2.144 128 K HN 0.360 8.718 8.250 0.181 0.000 0.483 129 D N -3.120 117.315 120.400 0.058 0.000 2.249 129 D HA 0.155 nan 4.640 nan 0.000 0.205 129 D C -0.271 176.062 176.300 0.054 0.000 0.962 129 D CA 2.073 56.100 54.000 0.046 0.000 0.860 129 D CB 1.433 42.253 40.800 0.034 0.000 0.955 129 D HN 0.162 8.567 8.370 0.059 0.000 0.505 130 S N -3.495 112.249 115.700 0.073 0.000 2.570 130 S HA 0.598 nan 4.470 nan 0.000 0.286 130 S C -1.370 173.308 174.600 0.130 0.000 1.099 130 S CA -1.130 57.116 58.200 0.078 0.000 0.913 130 S CB 3.092 66.323 63.200 0.052 0.000 1.085 130 S HN -0.475 7.886 8.310 0.084 0.000 0.480 131 V N 0.994 120.983 119.914 0.125 0.000 2.435 131 V HA 0.495 nan 4.120 nan 0.000 0.290 131 V C -1.355 174.813 176.094 0.122 0.000 1.030 131 V CA -1.032 61.381 62.300 0.188 0.000 0.881 131 V CB 1.517 33.424 31.823 0.139 0.000 0.983 131 V HN 0.710 8.953 8.190 0.088 0.000 0.445 132 I N 6.134 126.773 120.570 0.114 0.000 2.566 132 I HA 0.498 nan 4.170 nan 0.000 0.303 132 I C -0.380 175.764 176.117 0.045 0.000 0.983 132 I CA -1.909 59.399 61.300 0.013 0.000 1.235 132 I CB 3.219 41.144 38.000 -0.126 0.000 1.386 132 I HN -0.181 8.172 8.210 0.238 0.000 0.494 133 G N 5.009 113.820 108.800 0.018 0.000 2.343 133 G HA2 0.001 nan 3.960 nan 0.000 0.254 133 G HA3 0.001 nan 3.960 nan 0.000 0.254 133 G C 0.357 175.270 174.900 0.021 0.000 1.277 133 G CA -0.335 44.779 45.100 0.022 0.000 0.909 133 G HN -0.191 8.101 8.290 0.004 0.000 0.502 134 L N 3.684 124.931 121.223 0.040 0.000 2.021 134 L HA -0.603 nan 4.340 nan 0.000 0.215 134 L C 1.829 178.708 176.870 0.015 0.000 1.074 134 L CA 3.306 58.171 54.840 0.043 0.000 0.760 134 L CB -0.300 41.786 42.059 0.045 0.000 0.889 134 L HN 0.329 8.588 8.230 0.047 0.000 0.433 135 S N -2.590 113.112 115.700 0.003 0.000 2.370 135 S HA -0.372 nan 4.470 nan 0.000 0.226 135 S C 1.981 176.564 174.600 -0.027 0.000 1.033 135 S CA 2.712 60.905 58.200 -0.011 0.000 1.011 135 S CB -0.702 62.489 63.200 -0.014 0.000 0.852 135 S HN 0.025 8.339 8.310 0.006 0.000 0.457 136 K N 1.192 121.572 120.400 -0.034 0.000 2.113 136 K HA -0.270 nan 4.320 nan 0.000 0.208 136 K C 2.226 178.788 176.600 -0.063 0.000 1.047 136 K CA 2.144 58.394 56.287 -0.062 0.000 0.928 136 K CB -0.880 31.585 32.500 -0.058 0.000 0.716 136 K HN -0.487 7.654 8.250 -0.023 0.096 0.446 137 I N -0.219 120.327 120.570 -0.040 0.000 2.179 137 I HA -0.549 nan 4.170 nan 0.000 0.242 137 I C 1.541 177.651 176.117 -0.012 0.000 1.088 137 I CA 3.734 65.017 61.300 -0.029 0.000 1.357 137 I CB -0.538 37.458 38.000 -0.007 0.000 1.051 137 I HN -0.432 7.648 8.210 -0.028 0.113 0.409 138 N N -0.373 118.320 118.700 -0.010 0.000 2.104 138 N HA -0.365 nan 4.740 nan 0.000 0.190 138 N C 2.403 177.905 175.510 -0.015 0.000 1.024 138 N CA 3.759 56.805 53.050 -0.006 0.000 0.853 138 N CB -0.204 38.277 38.487 -0.009 0.000 1.008 138 N HN -0.729 7.645 8.380 -0.010 0.000 0.424 139 R N -0.264 120.209 120.500 -0.044 0.000 2.081 139 R HA -0.295 nan 4.340 nan 0.000 0.235 139 R C 2.433 178.682 176.300 -0.084 0.000 1.131 139 R CA 3.443 59.497 56.100 -0.076 0.000 0.960 139 R CB -0.192 30.034 30.300 -0.123 0.000 0.856 139 R HN 0.008 8.250 8.270 -0.047 0.000 0.436 140 I N -0.301 120.217 120.570 -0.087 0.000 2.226 140 I HA -0.455 nan 4.170 nan 0.000 0.245 140 I C 1.858 178.105 176.117 0.217 0.000 1.100 140 I CA 4.231 65.525 61.300 -0.010 0.000 1.374 140 I CB -0.300 37.725 38.000 0.040 0.000 1.057 140 I HN 0.109 8.266 8.210 -0.088 0.000 0.413 141 V N -0.126 119.869 119.914 0.134 0.000 2.295 141 V HA -0.553 nan 4.120 nan 0.000 0.246 141 V C 1.988 178.161 176.094 0.131 0.000 1.049 141 V CA 4.416 66.804 62.300 0.146 0.000 1.024 141 V CB -1.016 30.848 31.823 0.069 0.000 0.648 141 V HN -0.149 8.081 8.190 0.066 0.000 0.447 142 Q N 0.002 119.841 119.800 0.065 0.000 2.061 142 Q HA -0.409 nan 4.340 nan 0.000 0.204 142 Q C 1.879 177.887 176.000 0.013 0.000 0.984 142 Q CA 3.314 59.130 55.803 0.022 0.000 0.846 142 Q CB -0.006 28.729 28.738 -0.006 0.000 0.902 142 Q HN -0.227 8.069 8.270 0.043 0.000 0.421 143 F N 1.176 121.031 119.950 -0.158 0.000 2.027 143 F HA -0.458 nan 4.527 nan 0.000 0.297 143 F C 2.015 177.633 175.800 -0.303 0.000 1.129 143 F CA 3.675 61.490 58.000 -0.309 0.000 1.195 143 F CB 0.005 38.679 39.000 -0.543 0.000 0.960 143 F HN -0.038 8.327 8.300 0.108 0.000 0.485 144 F N -3.983 115.948 119.950 -0.032 0.000 2.365 144 F HA -0.325 nan 4.527 nan 0.000 0.300 144 F C 0.748 176.466 175.800 -0.137 0.000 1.090 144 F CA 2.696 60.621 58.000 -0.125 0.000 1.408 144 F CB -0.475 38.563 39.000 0.064 0.000 1.060 144 F HN -0.616 7.857 8.300 0.289 0.000 0.534 145 A N -2.945 119.905 122.820 0.050 0.000 1.968 145 A HA -0.143 nan 4.320 nan 0.000 0.217 145 A C 1.381 178.920 177.584 -0.076 0.000 1.169 145 A CA 1.608 53.643 52.037 -0.003 0.000 0.638 145 A CB 0.069 19.068 19.000 -0.002 0.000 0.812 145 A HN -0.475 7.597 8.150 0.078 0.125 0.446 146 Q N -1.612 118.098 119.800 -0.149 0.000 3.223 146 Q HA -0.073 nan 4.340 nan 0.000 0.299 146 Q C -1.352 174.561 176.000 -0.145 0.000 1.385 146 Q CA -0.621 55.079 55.803 -0.172 0.000 0.942 146 Q CB -2.189 26.422 28.738 -0.211 0.000 1.748 146 Q HN -0.250 7.813 8.270 -0.172 0.104 0.523 147 R N -0.944 119.527 120.500 -0.048 0.000 2.716 147 R HA 0.288 nan 4.340 nan 0.000 0.271 147 R C -3.182 173.107 176.300 -0.018 0.000 1.028 147 R CA -2.684 53.403 56.100 -0.021 0.000 0.883 147 R CB 2.328 32.558 30.300 -0.116 0.000 1.250 147 R HN -0.182 7.998 8.270 -0.044 0.063 0.465 148 P HA -0.035 nan 4.420 nan 0.000 0.276 148 P C -1.660 175.582 177.300 -0.096 0.000 1.264 148 P CA -0.001 62.945 63.100 -0.256 0.000 0.769 148 P CB 0.309 31.752 31.700 -0.427 0.000 0.840 149 Q N 4.296 124.064 119.800 -0.054 0.000 2.486 149 Q HA 0.432 nan 4.340 nan 0.000 0.274 149 Q C -1.614 174.368 176.000 -0.030 0.000 1.076 149 Q CA -1.964 53.825 55.803 -0.023 0.000 0.872 149 Q CB 4.637 33.370 28.738 -0.009 0.000 1.383 149 Q HN 0.862 9.097 8.270 -0.058 0.000 0.478 150 V N 0.843 120.749 119.914 -0.014 0.000 2.567 150 V HA 0.196 nan 4.120 nan 0.000 0.298 150 V C 0.199 176.310 176.094 0.029 0.000 1.047 150 V CA -0.809 61.477 62.300 -0.023 0.000 0.880 150 V CB 2.529 34.329 31.823 -0.038 0.000 1.009 150 V HN 0.207 8.399 8.190 0.004 0.000 0.429 151 Q N 7.660 127.511 119.800 0.085 0.000 2.156 151 Q HA -0.430 nan 4.340 nan 0.000 0.211 151 Q C 1.310 177.342 176.000 0.052 0.000 0.995 151 Q CA 3.789 59.646 55.803 0.090 0.000 0.877 151 Q CB 0.150 28.996 28.738 0.180 0.000 0.920 151 Q HN 0.676 9.035 8.270 0.149 0.000 0.416 152 E N -2.318 117.907 120.200 0.041 0.000 2.118 152 E HA -0.301 nan 4.350 nan 0.000 0.195 152 E C 2.482 179.092 176.600 0.017 0.000 0.992 152 E CA 3.377 59.793 56.400 0.027 0.000 0.804 152 E CB -0.836 28.878 29.700 0.024 0.000 0.741 152 E HN 0.465 8.828 8.360 0.042 0.022 0.458 153 R N -0.697 119.814 120.500 0.018 0.000 2.075 153 R HA -0.167 nan 4.340 nan 0.000 0.226 153 R C 2.074 178.374 176.300 0.001 0.000 1.114 153 R CA 2.653 58.760 56.100 0.013 0.000 0.972 153 R CB 0.075 30.390 30.300 0.025 0.000 0.869 153 R HN -0.331 7.838 8.270 0.022 0.115 0.437 154 L N -0.952 120.278 121.223 0.013 0.000 2.013 154 L HA -0.414 nan 4.340 nan 0.000 0.212 154 L C 1.683 178.538 176.870 -0.025 0.000 1.073 154 L CA 3.641 58.489 54.840 0.012 0.000 0.753 154 L CB -0.502 41.574 42.059 0.029 0.000 0.890 154 L HN 0.093 8.335 8.230 0.021 0.000 0.432 155 T N 0.904 115.451 114.554 -0.012 0.000 2.708 155 T HA -0.385 nan 4.350 nan 0.000 0.266 155 T C 2.378 177.042 174.700 -0.061 0.000 1.037 155 T CA 4.811 66.898 62.100 -0.023 0.000 1.146 155 T CB -0.672 68.198 68.868 0.004 0.000 0.865 155 T HN -0.170 8.074 8.240 0.006 0.000 0.435 156 Q N 0.890 120.658 119.800 -0.054 0.000 2.030 156 Q HA -0.367 nan 4.340 nan 0.000 0.204 156 Q C 2.281 178.202 176.000 -0.131 0.000 0.986 156 Q CA 3.224 58.985 55.803 -0.070 0.000 0.843 156 Q CB -0.898 27.814 28.738 -0.042 0.000 0.904 156 Q HN -0.579 7.672 8.270 -0.032 0.000 0.420 157 Q N -0.554 119.139 119.800 -0.178 0.000 2.061 157 Q HA -0.332 nan 4.340 nan 0.000 0.204 157 Q C 2.719 178.358 176.000 -0.602 0.000 0.984 157 Q CA 3.213 58.791 55.803 -0.374 0.000 0.846 157 Q CB -0.086 28.411 28.738 -0.402 0.000 0.902 157 Q HN 0.012 8.209 8.270 -0.122 0.000 0.421 158 I N -0.694 119.608 120.570 -0.447 0.000 2.226 158 I HA -0.488 nan 4.170 nan 0.000 0.245 158 I C 1.916 177.917 176.117 -0.194 0.000 1.100 158 I CA 3.511 64.622 61.300 -0.315 0.000 1.374 158 I CB -0.355 37.578 38.000 -0.112 0.000 1.057 158 I HN -0.314 7.715 8.210 -0.303 0.000 0.413 159 L N 0.293 121.420 121.223 -0.159 0.000 1.955 159 L HA -0.387 nan 4.340 nan 0.000 0.213 159 L C 1.586 178.393 176.870 -0.105 0.000 1.072 159 L CA 3.743 58.511 54.840 -0.122 0.000 0.755 159 L CB -0.323 41.674 42.059 -0.105 0.000 0.888 159 L HN -0.431 7.705 8.230 -0.156 0.000 0.432 160 I N -1.824 118.679 120.570 -0.111 0.000 2.163 160 I HA -0.695 nan 4.170 nan 0.000 0.243 160 I C 1.633 177.722 176.117 -0.047 0.000 1.085 160 I CA 4.344 65.600 61.300 -0.074 0.000 1.347 160 I CB -0.696 37.262 38.000 -0.070 0.000 1.044 160 I HN -0.171 7.960 8.210 -0.132 0.000 0.408 161 A N -0.261 122.517 122.820 -0.069 0.000 1.892 161 A HA -0.357 nan 4.320 nan 0.000 0.218 161 A C 2.019 179.647 177.584 0.073 0.000 1.188 161 A CA 3.379 55.463 52.037 0.079 0.000 0.631 161 A CB -0.949 18.159 19.000 0.179 0.000 0.822 161 A HN -0.153 7.884 8.150 -0.189 0.000 0.447 162 L N -2.461 118.763 121.223 0.002 0.000 2.027 162 L HA -0.519 nan 4.340 nan 0.000 0.206 162 L C 2.428 179.269 176.870 -0.049 0.000 1.074 162 L CA 3.104 57.919 54.840 -0.041 0.000 0.745 162 L CB -0.370 41.633 42.059 -0.093 0.000 0.898 162 L HN -0.184 8.023 8.230 -0.038 0.000 0.433 163 Q N -1.381 118.397 119.800 -0.036 0.000 2.061 163 Q HA -0.449 nan 4.340 nan 0.000 0.204 163 Q C 2.743 178.739 176.000 -0.006 0.000 0.984 163 Q CA 3.768 59.561 55.803 -0.017 0.000 0.846 163 Q CB -0.195 28.535 28.738 -0.014 0.000 0.902 163 Q HN 0.262 8.505 8.270 -0.044 0.000 0.421 164 T N 2.126 116.680 114.554 -0.000 0.000 2.652 164 T HA -0.259 nan 4.350 nan 0.000 0.267 164 T C 1.885 176.591 174.700 0.010 0.000 1.039 164 T CA 4.063 66.167 62.100 0.006 0.000 1.153 164 T CB -0.360 68.516 68.868 0.014 0.000 0.863 164 T HN -0.031 8.209 8.240 -0.000 0.000 0.428 165 L N -0.768 120.469 121.223 0.023 0.000 2.093 165 L HA -0.261 nan 4.340 nan 0.000 0.208 165 L C 2.030 178.895 176.870 -0.009 0.000 1.085 165 L CA 2.866 57.720 54.840 0.022 0.000 0.755 165 L CB 0.100 42.192 42.059 0.055 0.000 0.904 165 L HN -0.228 8.024 8.230 0.038 0.000 0.435 166 L N -5.491 115.710 121.223 -0.038 0.000 2.341 166 L HA -0.032 nan 4.340 nan 0.000 0.214 166 L C 0.996 177.873 176.870 0.011 0.000 1.115 166 L CA 0.456 55.272 54.840 -0.041 0.000 0.820 166 L CB 0.403 42.395 42.059 -0.111 0.000 0.944 166 L HN 0.034 8.237 8.230 -0.046 0.000 0.452 167 G N -1.330 107.477 108.800 0.011 0.000 2.198 167 G HA2 -0.436 nan 3.960 nan 0.000 0.257 167 G HA3 -0.436 nan 3.960 nan 0.000 0.257 167 G C -1.448 173.473 174.900 0.034 0.000 1.042 167 G CA 0.691 45.803 45.100 0.020 0.000 0.791 167 G HN -0.077 8.189 8.290 0.002 0.025 0.502 168 T N -1.425 113.155 114.554 0.043 0.000 2.993 168 T HA 0.222 nan 4.350 nan 0.000 0.312 168 T C -2.138 172.598 174.700 0.060 0.000 1.115 168 T CA -1.099 61.040 62.100 0.065 0.000 1.027 168 T CB 2.816 71.754 68.868 0.118 0.000 1.116 168 T HN -0.735 7.523 8.240 0.031 0.000 0.464 169 N N 0.187 118.921 118.700 0.057 0.000 2.422 169 N HA -0.059 nan 4.740 nan 0.000 0.181 169 N C -0.176 175.394 175.510 0.100 0.000 1.080 169 N CA 0.461 53.543 53.050 0.053 0.000 0.893 169 N CB 0.308 38.817 38.487 0.036 0.000 0.973 169 N HN 0.342 8.752 8.380 0.051 0.000 0.456 170 N N 0.698 119.487 118.700 0.149 0.000 2.971 170 N HA -0.029 nan 4.740 nan 0.000 0.294 170 N C -2.185 173.562 175.510 0.395 0.000 1.210 170 N CA 0.354 53.581 53.050 0.296 0.000 1.157 170 N CB -1.172 37.434 38.487 0.197 0.000 1.450 170 N HN -0.108 8.288 8.380 0.122 0.057 0.527 171 V N 0.333 120.343 119.914 0.160 0.000 2.925 171 V HA 0.784 nan 4.120 nan 0.000 0.311 171 V C -2.467 173.305 176.094 -0.537 0.000 1.104 171 V CA -1.245 60.964 62.300 -0.151 0.000 0.954 171 V CB 4.430 36.206 31.823 -0.079 0.000 1.022 171 V HN -0.038 8.199 8.190 0.144 0.039 0.427 172 A N 4.425 126.685 122.820 -0.935 0.000 2.455 172 A HA 0.963 nan 4.320 nan 0.000 0.300 172 A C -2.663 174.523 177.584 -0.664 0.000 1.040 172 A CA -1.303 50.074 52.037 -1.100 0.000 0.697 172 A CB 3.380 20.957 19.000 -2.372 0.000 1.265 172 A HN 0.811 8.462 8.150 -0.832 0.000 0.407 173 V N 1.595 121.323 119.914 -0.310 0.000 2.709 173 V HA 0.723 nan 4.120 nan 0.000 0.308 173 V C -2.116 174.043 176.094 0.109 0.000 1.062 173 V CA -0.921 61.349 62.300 -0.050 0.000 0.901 173 V CB 3.465 35.253 31.823 -0.059 0.000 1.003 173 V HN 0.647 8.668 8.190 -0.281 0.000 0.425 174 S N 3.916 119.738 115.700 0.203 0.000 2.614 174 S HA 0.923 nan 4.470 nan 0.000 0.288 174 S C -1.948 172.709 174.600 0.094 0.000 1.137 174 S CA -1.724 56.578 58.200 0.171 0.000 0.992 174 S CB 1.853 65.169 63.200 0.193 0.000 1.026 174 S HN 0.534 8.969 8.310 0.209 0.000 0.486 175 I N 6.421 127.032 120.570 0.068 0.000 2.466 175 I HA 0.576 nan 4.170 nan 0.000 0.289 175 I C -2.659 173.489 176.117 0.051 0.000 1.026 175 I CA -0.775 60.556 61.300 0.050 0.000 1.078 175 I CB 3.582 41.608 38.000 0.044 0.000 1.249 175 I HN 0.943 9.195 8.210 0.071 0.000 0.429 176 D N 7.010 127.436 120.400 0.042 0.000 2.391 176 D HA 0.730 nan 4.640 nan 0.000 0.245 176 D C -2.596 173.730 176.300 0.043 0.000 1.069 176 D CA -1.526 52.502 54.000 0.046 0.000 0.831 176 D CB 3.546 44.368 40.800 0.037 0.000 1.204 176 D HN 0.394 8.785 8.370 0.035 0.000 0.503 177 A N 3.644 126.500 122.820 0.061 0.000 2.606 177 A HA 0.856 nan 4.320 nan 0.000 0.293 177 A C -2.633 174.995 177.584 0.074 0.000 1.082 177 A CA -0.822 51.234 52.037 0.032 0.000 0.685 177 A CB 4.191 23.169 19.000 -0.037 0.000 1.284 177 A HN 0.761 8.963 8.150 0.088 0.000 0.408 178 V N 0.401 120.315 119.914 0.000 0.000 2.427 178 V HA 0.342 nan 4.120 nan 0.000 0.286 178 V C -1.100 174.940 176.094 -0.090 0.000 1.034 178 V CA -0.962 61.317 62.300 -0.034 0.000 0.893 178 V CB 1.580 33.309 31.823 -0.156 0.000 0.982 178 V HN 0.667 8.736 8.190 -0.025 0.106 0.452 179 H N 6.237 125.216 119.070 -0.151 0.000 2.541 179 H HA 0.418 nan 4.556 nan 0.000 0.316 179 H C 0.679 175.913 175.328 -0.157 0.000 1.043 179 H CA -1.063 54.940 56.048 -0.074 0.000 1.232 179 H CB 1.250 31.001 29.762 -0.018 0.000 1.406 179 H HN 0.377 8.750 8.280 0.154 0.000 0.469 180 Y N 4.017 124.369 120.300 0.086 0.000 2.571 180 Y HA -0.205 nan 4.550 nan 0.000 0.294 180 Y C 1.660 177.593 175.900 0.054 0.000 1.141 180 Y CA 3.671 61.805 58.100 0.056 0.000 1.308 180 Y CB -0.506 37.973 38.460 0.031 0.000 1.002 180 Y HN 0.605 9.067 8.280 0.305 0.000 0.551 181 c N -0.011 118.703 118.600 0.189 0.000 2.422 181 c HA -0.337 nan 4.570 nan 0.000 0.279 181 c C 1.337 175.444 174.090 0.028 0.000 1.305 181 c CA 4.774 61.172 56.329 0.114 0.000 1.757 181 c CB -1.791 40.860 42.510 0.236 0.000 1.962 181 c HN 0.437 8.751 8.230 0.234 0.056 0.499 182 V N -0.940 119.002 119.914 0.046 0.000 2.575 182 V HA -0.197 nan 4.120 nan 0.000 0.242 182 V C 1.646 177.726 176.094 -0.024 0.000 1.045 182 V CA 3.776 66.074 62.300 -0.003 0.000 1.065 182 V CB -0.177 31.635 31.823 -0.018 0.000 0.717 182 V HN -0.242 7.856 8.190 0.085 0.144 0.467 183 K N -0.020 120.347 120.400 -0.056 0.000 2.021 183 K HA -0.196 nan 4.320 nan 0.000 0.205 183 K C 1.468 178.086 176.600 0.030 0.000 1.047 183 K CA 3.069 59.316 56.287 -0.067 0.000 0.943 183 K CB 0.226 32.578 32.500 -0.246 0.000 0.725 183 K HN -0.051 8.151 8.250 -0.080 0.000 0.439 184 A N -2.761 120.135 122.820 0.127 0.000 2.168 184 A HA -0.074 nan 4.320 nan 0.000 0.215 184 A C -0.564 177.063 177.584 0.073 0.000 1.152 184 A CA 1.325 53.458 52.037 0.161 0.000 0.716 184 A CB 0.500 19.655 19.000 0.258 0.000 0.794 184 A HN -0.252 7.876 8.150 0.155 0.115 0.465 185 R N -5.425 115.094 120.500 0.032 0.000 2.762 185 R HA 0.064 nan 4.340 nan 0.000 0.271 185 R C -0.787 175.494 176.300 -0.032 0.000 1.038 185 R CA -0.503 55.593 56.100 -0.007 0.000 0.906 185 R CB 2.102 32.385 30.300 -0.027 0.000 1.259 185 R HN -0.860 7.383 8.270 0.028 0.044 0.457 186 G N 1.496 110.272 108.800 -0.040 0.000 2.565 186 G HA2 -0.361 nan 3.960 nan 0.000 0.295 186 G HA3 -0.361 nan 3.960 nan 0.000 0.295 186 G C 0.280 175.174 174.900 -0.011 0.000 1.165 186 G CA 1.090 46.171 45.100 -0.032 0.000 0.977 186 G HN 0.231 8.501 8.290 -0.034 0.000 0.546 187 I N 4.325 124.889 120.570 -0.009 0.000 2.676 187 I HA -0.189 nan 4.170 nan 0.000 0.259 187 I C -0.555 175.559 176.117 -0.005 0.000 1.194 187 I CA -0.189 61.108 61.300 -0.005 0.000 1.473 187 I CB 0.094 38.092 38.000 -0.004 0.000 1.096 187 I HN 0.090 8.293 8.210 -0.012 0.000 0.443 188 R N -1.720 118.776 120.500 -0.007 0.000 3.264 188 R HA -0.327 nan 4.340 nan 0.000 0.251 188 R C -1.301 174.993 176.300 -0.010 0.000 0.971 188 R CA 0.477 56.575 56.100 -0.003 0.000 0.658 188 R CB -2.600 27.704 30.300 0.006 0.000 1.095 188 R HN -0.546 7.686 8.270 -0.011 0.032 0.443 189 D N -0.079 120.309 120.400 -0.020 0.000 2.365 189 D HA 0.052 nan 4.640 nan 0.000 0.237 189 D C -0.501 175.776 176.300 -0.037 0.000 1.190 189 D CA -0.194 53.791 54.000 -0.025 0.000 0.867 189 D CB 0.572 41.356 40.800 -0.027 0.000 1.050 189 D HN -0.621 7.735 8.370 -0.023 0.000 0.491 190 A N 4.440 127.244 122.820 -0.027 0.000 2.167 190 A HA 0.042 nan 4.320 nan 0.000 0.214 190 A C 0.796 178.358 177.584 -0.038 0.000 1.151 190 A CA 1.675 53.693 52.037 -0.031 0.000 0.735 190 A CB 0.652 19.646 19.000 -0.009 0.000 0.802 190 A HN 0.296 8.436 8.150 -0.017 0.000 0.467 191 T N -7.032 107.502 114.554 -0.033 0.000 2.969 191 T HA 0.194 nan 4.350 nan 0.000 0.250 191 T C 0.642 175.324 174.700 -0.030 0.000 1.021 191 T CA -0.368 61.715 62.100 -0.029 0.000 1.003 191 T CB 0.693 69.549 68.868 -0.019 0.000 1.040 191 T HN -0.441 8.007 8.240 -0.030 -0.226 0.492 192 S N 4.253 119.933 115.700 -0.033 0.000 2.572 192 S HA -0.038 nan 4.470 nan 0.000 0.279 192 S C -0.720 173.865 174.600 -0.024 0.000 1.341 192 S CA 0.357 58.541 58.200 -0.027 0.000 1.043 192 S CB 0.868 64.050 63.200 -0.030 0.000 0.887 192 S HN -0.514 8.033 8.310 -0.036 -0.258 0.516 193 A N 1.856 124.672 122.820 -0.006 0.000 2.515 193 A HA 0.476 nan 4.320 nan 0.000 0.298 193 A C -1.239 176.361 177.584 0.026 0.000 1.059 193 A CA -0.320 51.730 52.037 0.021 0.000 0.698 193 A CB 2.542 21.555 19.000 0.022 0.000 1.289 193 A HN 0.061 8.208 8.150 -0.006 0.000 0.404 194 T N 3.538 118.129 114.554 0.062 0.000 2.823 194 T HA 0.329 nan 4.350 nan 0.000 0.279 194 T C -0.988 173.751 174.700 0.066 0.000 0.998 194 T CA -0.440 61.685 62.100 0.042 0.000 0.994 194 T CB 1.745 70.616 68.868 0.005 0.000 0.960 194 T HN 0.407 8.720 8.240 0.121 0.000 0.448 195 T N 6.310 120.891 114.554 0.045 0.000 2.812 195 T HA 0.674 nan 4.350 nan 0.000 0.282 195 T C -1.083 173.646 174.700 0.048 0.000 0.990 195 T CA -0.451 61.678 62.100 0.048 0.000 0.960 195 T CB 1.544 70.435 68.868 0.038 0.000 0.948 195 T HN 0.292 8.550 8.240 0.030 0.000 0.438 196 T N 1.916 116.504 114.554 0.057 0.000 2.893 196 T HA 0.566 nan 4.350 nan 0.000 0.293 196 T C -1.991 172.748 174.700 0.065 0.000 1.027 196 T CA -1.383 60.750 62.100 0.054 0.000 0.988 196 T CB 2.232 71.131 68.868 0.051 0.000 1.043 196 T HN 0.585 8.861 8.240 0.061 0.000 0.461 197 T N -2.625 111.971 114.554 0.069 0.000 2.903 197 T HA 0.807 nan 4.350 nan 0.000 0.299 197 T C -1.579 173.155 174.700 0.056 0.000 1.093 197 T CA -2.349 59.806 62.100 0.092 0.000 1.002 197 T CB 2.344 71.302 68.868 0.150 0.000 1.127 197 T HN -0.061 8.215 8.240 0.061 0.000 0.488 198 S N 0.988 116.704 115.700 0.027 0.000 2.614 198 S HA 0.346 nan 4.470 nan 0.000 0.288 198 S C -1.951 172.614 174.600 -0.058 0.000 1.137 198 S CA -0.794 57.400 58.200 -0.011 0.000 0.992 198 S CB 1.913 65.095 63.200 -0.030 0.000 1.026 198 S HN 0.939 9.267 8.310 0.029 0.000 0.486 199 L N 3.292 124.495 121.223 -0.034 0.000 2.341 199 L HA 0.790 nan 4.340 nan 0.000 0.278 199 L C -1.092 175.774 176.870 -0.006 0.000 1.005 199 L CA -0.921 53.888 54.840 -0.052 0.000 0.818 199 L CB 2.258 44.341 42.059 0.040 0.000 1.259 199 L HN 0.411 8.640 8.230 -0.002 0.000 0.418 200 G N -0.410 108.394 108.800 0.006 0.000 2.498 200 G HA2 0.463 nan 3.960 nan 0.000 0.312 200 G HA3 0.463 nan 3.960 nan 0.000 0.312 200 G C -1.173 173.810 174.900 0.138 0.000 1.230 200 G CA -1.574 43.555 45.100 0.049 0.000 0.968 200 G HN 0.332 8.594 8.290 -0.047 0.000 0.481 201 G N 1.259 110.109 108.800 0.082 0.000 2.634 201 G HA2 -0.477 nan 3.960 nan 0.000 0.309 201 G HA3 -0.477 nan 3.960 nan 0.000 0.309 201 G C 1.226 176.142 174.900 0.027 0.000 1.265 201 G CA 0.991 46.129 45.100 0.062 0.000 0.998 201 G HN -0.085 8.236 8.290 0.051 0.000 0.551 202 L N 2.341 123.533 121.223 -0.052 0.000 2.127 202 L HA -0.400 nan 4.340 nan 0.000 0.211 202 L C 2.531 179.281 176.870 -0.201 0.000 1.089 202 L CA 2.734 57.470 54.840 -0.173 0.000 0.757 202 L CB -0.137 41.739 42.059 -0.305 0.000 0.899 202 L HN 0.226 8.849 8.230 -0.041 -0.418 0.434 203 F N -3.265 116.649 119.950 -0.061 0.000 2.494 203 F HA -0.363 nan 4.527 nan 0.000 0.298 203 F C 1.345 177.114 175.800 -0.051 0.000 1.106 203 F CA 3.344 61.300 58.000 -0.073 0.000 1.452 203 F CB -0.741 38.157 39.000 -0.171 0.000 1.085 203 F HN -0.497 7.815 8.300 0.067 0.028 0.569 204 K N -1.589 118.869 120.400 0.096 0.000 2.367 204 K HA 0.019 nan 4.320 nan 0.000 0.198 204 K C 1.478 178.079 176.600 0.002 0.000 1.132 204 K CA 1.491 57.808 56.287 0.050 0.000 0.941 204 K CB 0.828 33.355 32.500 0.046 0.000 1.052 204 K HN -0.247 7.871 8.250 0.073 0.176 0.507 205 S N 0.122 115.813 115.700 -0.015 0.000 2.335 205 S HA -0.092 nan 4.470 nan 0.000 0.217 205 S C 0.223 174.790 174.600 -0.056 0.000 1.032 205 S CA 2.783 60.963 58.200 -0.033 0.000 0.985 205 S CB 0.588 63.768 63.200 -0.034 0.000 0.896 205 S HN -0.241 8.065 8.310 -0.007 0.000 0.445 206 S N 2.726 118.377 115.700 -0.081 0.000 2.414 206 S HA 0.023 nan 4.470 nan 0.000 0.290 206 S C 0.323 174.852 174.600 -0.119 0.000 1.160 206 S CA -0.796 57.346 58.200 -0.098 0.000 1.069 206 S CB 0.101 63.226 63.200 -0.124 0.000 1.012 206 S HN -0.388 7.756 8.310 -0.092 0.111 0.510 207 Q N 9.459 129.182 119.800 -0.128 0.000 2.181 207 Q HA -0.390 nan 4.340 nan 0.000 0.205 207 Q C 1.426 177.293 176.000 -0.221 0.000 0.980 207 Q CA 3.478 59.140 55.803 -0.236 0.000 0.862 207 Q CB -0.176 28.457 28.738 -0.175 0.000 0.905 207 Q HN 0.755 8.968 8.270 -0.095 0.000 0.429 208 N N -0.912 117.733 118.700 -0.092 0.000 2.058 208 N HA -0.232 nan 4.740 nan 0.000 0.191 208 N C 1.976 177.474 175.510 -0.020 0.000 1.037 208 N CA 3.295 56.331 53.050 -0.024 0.000 0.848 208 N CB -0.190 38.282 38.487 -0.026 0.000 1.021 208 N HN -0.214 8.084 8.380 -0.084 0.031 0.422 209 T N 3.494 117.998 114.554 -0.085 0.000 2.737 209 T HA -0.279 nan 4.350 nan 0.000 0.265 209 T C 1.776 176.481 174.700 0.008 0.000 1.038 209 T CA 4.303 66.326 62.100 -0.129 0.000 1.144 209 T CB -0.440 68.221 68.868 -0.345 0.000 0.866 209 T HN -0.452 7.720 8.240 -0.113 0.000 0.434 210 R N 1.599 122.102 120.500 0.004 0.000 2.094 210 R HA -0.493 nan 4.340 nan 0.000 0.239 210 R C 1.903 178.355 176.300 0.254 0.000 1.137 210 R CA 3.862 60.048 56.100 0.143 0.000 0.943 210 R CB -0.079 30.192 30.300 -0.048 0.000 0.850 210 R HN 0.320 8.539 8.270 -0.085 0.000 0.433 211 H N -1.741 117.415 119.070 0.142 0.000 2.423 211 H HA -0.232 nan 4.556 nan 0.000 0.297 211 H C 2.767 178.159 175.328 0.107 0.000 1.075 211 H CA 2.541 58.653 56.048 0.107 0.000 1.342 211 H CB 0.037 29.835 29.762 0.060 0.000 1.395 211 H HN -0.142 8.103 8.280 -0.058 0.000 0.530 212 E N 0.207 120.550 120.200 0.239 0.000 2.077 212 E HA -0.405 nan 4.350 nan 0.000 0.193 212 E C 2.175 178.910 176.600 0.225 0.000 0.989 212 E CA 2.846 59.354 56.400 0.181 0.000 0.800 212 E CB -0.158 29.626 29.700 0.141 0.000 0.746 212 E HN -0.475 7.929 8.360 0.205 0.078 0.452 213 F N 1.120 121.193 119.950 0.204 0.000 2.060 213 F HA -0.306 nan 4.527 nan 0.000 0.295 213 F C 1.107 176.995 175.800 0.146 0.000 1.120 213 F CA 3.016 61.150 58.000 0.223 0.000 1.205 213 F CB 0.357 39.573 39.000 0.360 0.000 0.986 213 F HN -0.348 8.238 8.300 0.478 0.001 0.470 214 L N -2.084 119.144 121.223 0.009 0.000 2.081 214 L HA -0.488 nan 4.340 nan 0.000 0.212 214 L C 2.094 178.886 176.870 -0.130 0.000 1.080 214 L CA 2.792 57.566 54.840 -0.110 0.000 0.754 214 L CB -0.418 41.722 42.059 0.134 0.000 0.893 214 L HN -0.112 8.325 8.230 0.344 0.000 0.433 215 R N -1.379 119.092 120.500 -0.048 0.000 2.092 215 R HA -0.203 nan 4.340 nan 0.000 0.231 215 R C 1.165 177.411 176.300 -0.089 0.000 1.119 215 R CA 2.174 58.242 56.100 -0.055 0.000 0.970 215 R CB 0.129 30.423 30.300 -0.011 0.000 0.864 215 R HN 0.111 8.387 8.270 0.031 0.013 0.440 216 A N -1.707 121.049 122.820 -0.106 0.000 2.016 216 A HA -0.035 nan 4.320 nan 0.000 0.217 216 A C -0.188 177.333 177.584 -0.104 0.000 1.162 216 A CA 1.151 53.144 52.037 -0.075 0.000 0.662 216 A CB 0.624 19.605 19.000 -0.031 0.000 0.812 216 A HN -0.501 7.490 8.150 -0.106 0.095 0.450 217 V N -1.509 118.234 119.914 -0.284 0.000 2.694 217 V HA -0.248 nan 4.120 nan 0.000 0.306 217 V C 0.306 176.352 176.094 -0.081 0.000 1.054 217 V CA 1.027 63.171 62.300 -0.260 0.000 1.161 217 V CB -0.841 30.747 31.823 -0.393 0.000 0.916 217 V HN -0.572 7.254 8.190 -0.392 0.129 0.490 218 R N 5.822 126.323 120.500 0.001 0.000 1.024 218 R HA -0.371 nan 4.340 nan 0.000 0.429 218 R C -1.931 174.464 176.300 0.158 0.000 1.365 218 R CA 0.421 56.554 56.100 0.055 0.000 1.302 218 R CB 0.061 30.359 30.300 -0.004 0.000 3.631 218 R HN 0.486 8.739 8.270 -0.029 0.000 0.508 219 H N 1.641 120.609 119.070 -0.169 0.000 3.766 219 H HA 0.311 nan 4.556 nan 0.000 0.346 219 H C -1.408 173.753 175.328 -0.279 0.000 1.689 219 H CA -1.362 54.516 56.048 -0.283 0.000 1.205 219 H CB 3.412 33.086 29.762 -0.147 0.000 1.575 219 H HN 0.330 8.674 8.280 0.107 0.000 0.704 220 H N -0.210 118.932 119.070 0.120 0.000 2.637 220 H HA 0.199 nan 4.556 nan 0.000 0.363 220 H C -0.867 174.495 175.328 0.056 0.000 1.131 220 H CA -0.788 55.293 56.048 0.055 0.000 1.183 220 H CB 2.340 32.112 29.762 0.018 0.000 1.637 220 H HN 0.086 8.416 8.280 0.084 0.000 0.531 221 N N 0.000 118.803 118.700 0.172 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.109 53.050 0.098 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667