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_S 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 0.011 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 -1.144 114.563 115.700 0.011 0.000 6.434 2 S HA 0.141 nan 4.470 nan 0.000 0.095 2 S C -1.100 173.511 174.600 0.019 0.000 1.248 2 S CA 0.249 58.458 58.200 0.015 0.000 1.312 2 S CB 0.798 64.003 63.200 0.009 0.000 1.909 2 S HN -0.343 7.973 8.310 0.010 0.000 0.583 3 L N 2.522 123.749 121.223 0.006 0.000 2.325 3 L HA 0.231 nan 4.340 nan 0.000 0.278 3 L C -0.309 176.555 176.870 -0.011 0.000 1.023 3 L CA -0.574 54.266 54.840 0.000 0.000 0.811 3 L CB 1.619 43.659 42.059 -0.031 0.000 1.249 3 L HN -0.240 7.989 8.230 -0.003 0.000 0.431 4 S N 3.184 118.880 115.700 -0.007 0.000 2.608 4 S HA 0.126 nan 4.470 nan 0.000 0.261 4 S C 0.795 175.371 174.600 -0.040 0.000 1.314 4 S CA -0.636 57.560 58.200 -0.006 0.000 0.992 4 S CB 1.202 64.419 63.200 0.028 0.000 0.935 4 S HN 0.310 8.624 8.310 0.008 0.000 0.564 5 K N 2.466 122.849 120.400 -0.028 0.000 2.063 5 K HA -0.382 nan 4.320 nan 0.000 0.208 5 K C 2.315 178.873 176.600 -0.069 0.000 1.048 5 K CA 3.534 59.797 56.287 -0.040 0.000 0.928 5 K CB -0.241 32.246 32.500 -0.021 0.000 0.713 5 K HN 0.680 8.923 8.250 -0.011 0.000 0.442 6 E N -1.271 118.894 120.200 -0.057 0.000 2.031 6 E HA -0.289 nan 4.350 nan 0.000 0.193 6 E C 1.989 178.386 176.600 -0.338 0.000 0.994 6 E CA 3.064 59.411 56.400 -0.090 0.000 0.800 6 E CB -0.867 28.872 29.700 0.066 0.000 0.752 6 E HN 0.170 8.508 8.360 -0.020 0.010 0.447 7 A N -0.980 121.571 122.820 -0.449 0.000 1.892 7 A HA -0.335 nan 4.320 nan 0.000 0.218 7 A C 2.070 179.410 177.584 -0.407 0.000 1.188 7 A CA 3.005 54.632 52.037 -0.683 0.000 0.631 7 A CB -0.938 17.889 19.000 -0.290 0.000 0.822 7 A HN -0.499 7.514 8.150 -0.229 0.000 0.447 8 A N -1.440 121.237 122.820 -0.239 0.000 1.865 8 A HA -0.339 nan 4.320 nan 0.000 0.217 8 A C 2.020 179.514 177.584 -0.150 0.000 1.191 8 A CA 3.044 54.982 52.037 -0.165 0.000 0.623 8 A CB -0.844 18.096 19.000 -0.101 0.000 0.826 8 A HN -0.204 7.832 8.150 -0.190 0.000 0.444 9 L N -1.680 119.462 121.223 -0.136 0.000 1.971 9 L HA -0.524 nan 4.340 nan 0.000 0.215 9 L C 2.265 179.078 176.870 -0.096 0.000 1.072 9 L CA 3.418 58.198 54.840 -0.100 0.000 0.758 9 L CB -0.474 41.541 42.059 -0.073 0.000 0.889 9 L HN -0.063 8.086 8.230 -0.135 0.000 0.433 10 V N -1.321 118.525 119.914 -0.113 0.000 2.282 10 V HA -0.565 nan 4.120 nan 0.000 0.249 10 V C 2.039 178.159 176.094 0.043 0.000 1.057 10 V CA 4.620 66.919 62.300 -0.003 0.000 1.032 10 V CB -1.078 30.749 31.823 0.007 0.000 0.645 10 V HN 0.128 8.205 8.190 -0.188 0.000 0.447 11 H N -0.408 118.524 119.070 -0.231 0.000 2.319 11 H HA -0.426 nan 4.556 nan 0.000 0.299 11 H C 1.989 177.209 175.328 -0.179 0.000 1.092 11 H CA 3.703 59.529 56.048 -0.370 0.000 1.302 11 H CB -0.129 29.096 29.762 -0.894 0.000 1.373 11 H HN 0.034 8.204 8.280 -0.182 0.000 0.497 12 E N -0.735 119.278 120.200 -0.312 0.000 2.051 12 E HA -0.472 nan 4.350 nan 0.000 0.192 12 E C 2.270 178.755 176.600 -0.191 0.000 0.991 12 E CA 3.011 59.236 56.400 -0.292 0.000 0.799 12 E CB -0.143 29.456 29.700 -0.168 0.000 0.748 12 E HN -0.005 8.240 8.360 -0.192 0.000 0.449 13 A N -0.031 122.722 122.820 -0.111 0.000 1.892 13 A HA -0.291 nan 4.320 nan 0.000 0.218 13 A C 2.228 179.780 177.584 -0.054 0.000 1.188 13 A CA 3.248 55.248 52.037 -0.062 0.000 0.631 13 A CB -0.769 18.215 19.000 -0.027 0.000 0.822 13 A HN 0.243 8.333 8.150 -0.100 0.000 0.447 14 L N -2.684 118.521 121.223 -0.031 0.000 2.046 14 L HA -0.427 nan 4.340 nan 0.000 0.208 14 L C 2.319 179.165 176.870 -0.040 0.000 1.077 14 L CA 3.157 58.001 54.840 0.006 0.000 0.747 14 L CB -0.363 41.774 42.059 0.131 0.000 0.896 14 L HN -0.030 8.192 8.230 -0.013 0.000 0.432 15 V N -1.079 118.752 119.914 -0.137 0.000 2.343 15 V HA -0.460 nan 4.120 nan 0.000 0.247 15 V C 2.664 178.702 176.094 -0.094 0.000 1.051 15 V CA 3.911 66.123 62.300 -0.146 0.000 1.036 15 V CB -1.296 30.352 31.823 -0.291 0.000 0.654 15 V HN -0.065 7.989 8.190 -0.227 0.000 0.451 16 A N 0.950 123.712 122.820 -0.097 0.000 1.865 16 A HA -0.279 nan 4.320 nan 0.000 0.217 16 A C 1.592 179.150 177.584 -0.043 0.000 1.191 16 A CA 3.056 55.054 52.037 -0.065 0.000 0.623 16 A CB -0.454 18.509 19.000 -0.063 0.000 0.826 16 A HN 0.479 8.554 8.150 -0.124 0.000 0.444 17 R N -3.024 117.454 120.500 -0.036 0.000 2.316 17 R HA 0.000 nan 4.340 nan 0.000 0.202 17 R C 0.055 176.345 176.300 -0.016 0.000 1.029 17 R CA -0.738 55.348 56.100 -0.023 0.000 1.018 17 R CB -0.174 30.113 30.300 -0.021 0.000 0.888 17 R HN -0.175 8.069 8.270 -0.042 0.000 0.471 18 G N -2.222 106.567 108.800 -0.017 0.000 2.246 18 G HA2 -0.334 nan 3.960 nan 0.000 0.273 18 G HA3 -0.334 nan 3.960 nan 0.000 0.273 18 G C -0.026 174.879 174.900 0.008 0.000 1.055 18 G CA 0.656 45.754 45.100 -0.005 0.000 0.851 18 G HN -0.377 7.692 8.290 -0.028 0.205 0.500 19 L N -2.513 118.718 121.223 0.013 0.000 2.857 19 L HA 0.211 nan 4.340 nan 0.000 0.249 19 L C -0.907 175.999 176.870 0.061 0.000 1.172 19 L CA -1.008 53.846 54.840 0.023 0.000 0.980 19 L CB 0.379 42.439 42.059 0.001 0.000 1.299 19 L HN -0.064 8.155 8.230 0.006 0.014 0.535 20 E N -2.125 118.126 120.200 0.084 0.000 2.392 20 E HA -0.045 nan 4.350 nan 0.000 0.259 20 E C 0.051 176.733 176.600 0.137 0.000 1.108 20 E CA -0.236 56.260 56.400 0.161 0.000 0.916 20 E CB 1.084 30.893 29.700 0.182 0.000 0.989 20 E HN -0.584 7.747 8.360 0.056 0.063 0.432 21 T N 5.048 119.703 114.554 0.168 0.000 2.916 21 T HA 0.167 nan 4.350 nan 0.000 0.303 21 T C -1.868 172.885 174.700 0.087 0.000 1.025 21 T CA -0.574 61.590 62.100 0.106 0.000 1.142 21 T CB -0.330 68.591 68.868 0.087 0.000 0.947 21 T HN 0.265 8.649 8.240 0.239 0.000 0.544 22 P HA -0.101 nan 4.420 nan 0.000 0.252 22 P C -1.446 175.875 177.300 0.035 0.000 1.183 22 P CA 0.522 63.647 63.100 0.043 0.000 0.973 22 P CB -0.285 31.433 31.700 0.030 0.000 0.990 23 L N 2.774 124.028 121.223 0.051 0.000 2.354 23 L HA 0.318 nan 4.340 nan 0.000 0.269 23 L C -0.243 176.648 176.870 0.035 0.000 1.005 23 L CA -0.679 54.186 54.840 0.043 0.000 0.819 23 L CB 2.359 44.461 42.059 0.072 0.000 1.311 23 L HN -0.058 8.212 8.230 0.067 0.000 0.423 24 R N 3.030 123.541 120.500 0.018 0.000 2.589 24 R HA 0.431 nan 4.340 nan 0.000 0.293 24 R C -1.986 174.320 176.300 0.010 0.000 0.963 24 R CA -2.661 53.444 56.100 0.009 0.000 0.905 24 R CB 0.599 30.896 30.300 -0.005 0.000 1.144 24 R HN 0.196 8.473 8.270 0.012 0.000 0.459 25 P HA 0.088 nan 4.420 nan 0.000 0.268 25 P C -2.024 175.270 177.300 -0.010 0.000 1.205 25 P CA -1.018 62.084 63.100 0.005 0.000 0.771 25 P CB -0.056 31.644 31.700 0.000 0.000 0.858 26 P HA -0.038 nan 4.420 nan 0.000 0.257 26 P C -0.116 177.157 177.300 -0.045 0.000 1.189 26 P CA 0.067 63.164 63.100 -0.004 0.000 0.780 26 P CB 0.458 32.169 31.700 0.019 0.000 0.772 27 V N 3.697 123.563 119.914 -0.079 0.000 2.453 27 V HA -0.210 nan 4.120 nan 0.000 0.252 27 V C 0.593 176.411 176.094 -0.459 0.000 1.068 27 V CA 1.681 63.845 62.300 -0.226 0.000 1.070 27 V CB -0.366 31.356 31.823 -0.169 0.000 0.664 27 V HN 0.361 8.526 8.190 -0.041 0.000 0.461 28 H N -4.112 114.970 119.070 0.020 0.000 3.079 28 H HA 0.177 nan 4.556 nan 0.000 0.356 28 H C -1.269 174.072 175.328 0.022 0.000 1.221 28 H CA -1.274 54.786 56.048 0.020 0.000 1.185 28 H CB 2.421 32.196 29.762 0.021 0.000 1.882 28 H HN -0.517 7.750 8.280 0.023 0.027 0.543 29 E N 3.484 123.785 120.200 0.168 0.000 1.881 29 E HA -0.020 nan 4.350 nan 0.000 0.264 29 E C -0.766 175.884 176.600 0.084 0.000 1.243 29 E CA 0.326 56.784 56.400 0.096 0.000 0.965 29 E CB -0.527 29.216 29.700 0.072 0.000 1.055 29 E HN 0.219 8.694 8.360 0.192 0.000 0.412 30 M N 4.370 124.019 119.600 0.081 0.000 2.472 30 M HA 0.124 nan 4.480 nan 0.000 0.331 30 M C -0.291 176.042 176.300 0.056 0.000 1.170 30 M CA -0.680 54.660 55.300 0.067 0.000 1.009 30 M CB 1.992 34.638 32.600 0.076 0.000 1.672 30 M HN -0.375 7.965 8.290 0.083 0.000 0.453 31 D N 2.263 122.692 120.400 0.047 0.000 2.372 31 D HA 0.092 nan 4.640 nan 0.000 0.243 31 D C 0.514 176.845 176.300 0.051 0.000 1.121 31 D CA 0.314 54.340 54.000 0.043 0.000 0.898 31 D CB 0.916 41.737 40.800 0.035 0.000 1.202 31 D HN 0.123 8.519 8.370 0.044 0.000 0.428 32 N N 2.381 121.111 118.700 0.050 0.000 2.205 32 N HA -0.381 nan 4.740 nan 0.000 0.186 32 N C 1.752 177.297 175.510 0.060 0.000 1.015 32 N CA 3.302 56.387 53.050 0.058 0.000 0.862 32 N CB -0.202 38.318 38.487 0.054 0.000 0.986 32 N HN 0.563 8.970 8.380 0.045 0.000 0.429 33 E N -1.920 118.309 120.200 0.049 0.000 2.051 33 E HA -0.325 nan 4.350 nan 0.000 0.192 33 E C 2.257 178.890 176.600 0.056 0.000 0.991 33 E CA 3.949 60.377 56.400 0.047 0.000 0.799 33 E CB -0.485 29.235 29.700 0.033 0.000 0.748 33 E HN 0.634 8.995 8.360 0.043 0.025 0.449 34 T N -2.847 111.739 114.554 0.053 0.000 2.821 34 T HA -0.136 nan 4.350 nan 0.000 0.267 34 T C 2.130 176.873 174.700 0.073 0.000 1.046 34 T CA 3.311 65.445 62.100 0.057 0.000 1.139 34 T CB -0.714 68.182 68.868 0.047 0.000 0.871 34 T HN -0.461 7.722 8.240 0.048 0.086 0.454 35 R N 1.605 122.152 120.500 0.079 0.000 2.073 35 R HA -0.361 nan 4.340 nan 0.000 0.234 35 R C 2.224 178.589 176.300 0.108 0.000 1.134 35 R CA 3.859 60.016 56.100 0.095 0.000 0.952 35 R CB -0.183 30.173 30.300 0.093 0.000 0.850 35 R HN -0.119 8.194 8.270 0.071 0.000 0.433 36 K N -0.400 120.060 120.400 0.100 0.000 2.009 36 K HA -0.371 nan 4.320 nan 0.000 0.210 36 K C 2.429 179.092 176.600 0.106 0.000 1.049 36 K CA 3.482 59.833 56.287 0.105 0.000 0.929 36 K CB -0.230 32.327 32.500 0.095 0.000 0.714 36 K HN 0.220 8.524 8.250 0.090 0.000 0.440 37 S N 0.174 115.936 115.700 0.103 0.000 2.370 37 S HA -0.339 nan 4.470 nan 0.000 0.226 37 S C 2.296 176.939 174.600 0.073 0.000 1.033 37 S CA 3.247 61.507 58.200 0.101 0.000 1.011 37 S CB -0.305 62.948 63.200 0.088 0.000 0.852 37 S HN -0.149 8.217 8.310 0.093 0.000 0.457 38 L N 1.926 123.205 121.223 0.092 0.000 2.017 38 L HA -0.336 nan 4.340 nan 0.000 0.208 38 L C 2.236 179.232 176.870 0.211 0.000 1.073 38 L CA 2.991 57.905 54.840 0.123 0.000 0.745 38 L CB -0.343 41.808 42.059 0.153 0.000 0.894 38 L HN -0.018 8.268 8.230 0.094 0.000 0.432 39 I N -1.021 119.664 120.570 0.192 0.000 2.226 39 I HA -0.620 nan 4.170 nan 0.000 0.245 39 I C 1.690 177.874 176.117 0.111 0.000 1.100 39 I CA 4.087 65.505 61.300 0.197 0.000 1.374 39 I CB -0.491 37.609 38.000 0.166 0.000 1.057 39 I HN 0.208 8.511 8.210 0.155 0.000 0.413 40 A N -1.034 121.801 122.820 0.026 0.000 1.908 40 A HA -0.333 nan 4.320 nan 0.000 0.218 40 A C 2.085 179.601 177.584 -0.113 0.000 1.181 40 A CA 3.492 55.469 52.037 -0.100 0.000 0.627 40 A CB -1.085 17.804 19.000 -0.185 0.000 0.818 40 A HN 0.583 8.764 8.150 0.051 0.000 0.445 41 G N -2.060 106.692 108.800 -0.080 0.000 2.421 41 G HA2 -0.381 nan 3.960 nan 0.000 0.216 41 G HA3 -0.381 nan 3.960 nan 0.000 0.216 41 G C 1.387 176.199 174.900 -0.147 0.000 1.171 41 G CA 2.152 47.171 45.100 -0.136 0.000 0.775 41 G HN -0.065 8.124 8.290 -0.036 0.079 0.543 42 H N 2.668 121.727 119.070 -0.019 0.000 2.387 42 H HA -0.201 nan 4.556 nan 0.000 0.299 42 H C 2.605 177.924 175.328 -0.015 0.000 1.090 42 H CA 3.947 59.991 56.048 -0.006 0.000 1.332 42 H CB -0.012 29.761 29.762 0.018 0.000 1.386 42 H HN -0.334 7.892 8.280 0.021 0.066 0.516 43 M N -1.308 118.338 119.600 0.077 0.000 2.175 43 M HA -0.239 nan 4.480 nan 0.000 0.264 43 M C 2.367 178.654 176.300 -0.022 0.000 1.063 43 M CA 1.945 57.253 55.300 0.014 0.000 1.119 43 M CB -1.423 31.150 32.600 -0.044 0.000 1.377 43 M HN 0.310 8.578 8.290 0.082 0.071 0.415 44 T N 2.960 117.479 114.554 -0.059 0.000 2.720 44 T HA -0.372 nan 4.350 nan 0.000 0.268 44 T C 2.320 176.996 174.700 -0.040 0.000 1.037 44 T CA 5.310 67.369 62.100 -0.068 0.000 1.144 44 T CB -0.778 68.033 68.868 -0.095 0.000 0.864 44 T HN 0.388 8.507 8.240 -0.077 0.075 0.444 45 E N 0.980 121.160 120.200 -0.034 0.000 2.051 45 E HA -0.275 nan 4.350 nan 0.000 0.192 45 E C 2.299 178.901 176.600 0.004 0.000 0.991 45 E CA 2.754 59.144 56.400 -0.018 0.000 0.799 45 E CB -0.692 28.997 29.700 -0.018 0.000 0.748 45 E HN -0.420 7.912 8.360 -0.046 0.000 0.449 46 I N 0.490 121.072 120.570 0.020 0.000 2.163 46 I HA -0.563 nan 4.170 nan 0.000 0.243 46 I C 2.180 178.305 176.117 0.013 0.000 1.085 46 I CA 3.910 65.225 61.300 0.026 0.000 1.347 46 I CB -0.178 37.847 38.000 0.041 0.000 1.044 46 I HN -0.124 8.103 8.210 0.029 0.000 0.408 47 M N -1.863 117.739 119.600 0.003 0.000 2.149 47 M HA -0.536 nan 4.480 nan 0.000 0.261 47 M C 2.371 178.669 176.300 -0.002 0.000 1.064 47 M CA 4.275 59.574 55.300 -0.002 0.000 1.102 47 M CB -0.345 32.247 32.600 -0.013 0.000 1.369 47 M HN 0.120 8.410 8.290 -0.001 0.000 0.408 48 Q N -0.824 118.972 119.800 -0.006 0.000 2.119 48 Q HA -0.249 nan 4.340 nan 0.000 0.201 48 Q C 3.303 179.303 176.000 -0.000 0.000 0.972 48 Q CA 2.879 58.679 55.803 -0.006 0.000 0.847 48 Q CB -0.078 28.653 28.738 -0.010 0.000 0.903 48 Q HN -0.353 7.839 8.270 -0.010 0.072 0.433 49 L N -0.184 121.041 121.223 0.003 0.000 2.191 49 L HA -0.292 nan 4.340 nan 0.000 0.212 49 L C 1.473 178.348 176.870 0.008 0.000 1.103 49 L CA 2.803 57.647 54.840 0.007 0.000 0.769 49 L CB -0.074 41.992 42.059 0.011 0.000 0.908 49 L HN 0.058 8.211 8.230 0.004 0.079 0.438 50 L N -4.995 116.233 121.223 0.009 0.000 2.554 50 L HA -0.061 nan 4.340 nan 0.000 0.226 50 L C -0.025 176.849 176.870 0.007 0.000 1.137 50 L CA 0.241 55.087 54.840 0.010 0.000 0.863 50 L CB 0.138 42.204 42.059 0.012 0.000 0.985 50 L HN -0.504 7.600 8.230 0.008 0.131 0.451 51 N N -3.880 114.822 118.700 0.004 0.000 2.829 51 N HA -0.312 nan 4.740 nan 0.000 0.250 51 N C -0.592 174.919 175.510 0.001 0.000 1.090 51 N CA 1.107 54.158 53.050 0.002 0.000 0.781 51 N CB -1.473 37.016 38.487 0.003 0.000 1.124 51 N HN -0.153 8.006 8.380 0.003 0.222 0.559 52 L N -0.419 120.804 121.223 0.000 0.000 2.367 52 L HA 0.033 nan 4.340 nan 0.000 0.275 52 L C 0.140 177.008 176.870 -0.003 0.000 1.129 52 L CA -0.060 54.779 54.840 -0.001 0.000 0.839 52 L CB 0.375 42.433 42.059 -0.002 0.000 1.133 52 L HN -0.570 7.632 8.230 0.000 0.029 0.453 53 D N 3.971 124.369 120.400 -0.002 0.000 2.455 53 D HA -0.024 nan 4.640 nan 0.000 0.234 53 D C 0.828 177.126 176.300 -0.004 0.000 1.224 53 D CA -0.651 53.348 54.000 -0.003 0.000 0.999 53 D CB -0.628 40.172 40.800 -0.002 0.000 1.072 53 D HN 0.298 8.667 8.370 -0.002 0.000 0.514 54 L N 4.438 125.657 121.223 -0.006 0.000 2.642 54 L HA -0.220 nan 4.340 nan 0.000 0.236 54 L C 0.433 177.301 176.870 -0.002 0.000 1.169 54 L CA 1.540 56.376 54.840 -0.007 0.000 0.851 54 L CB -0.779 41.271 42.059 -0.014 0.000 0.968 54 L HN -0.092 8.111 8.230 -0.007 0.023 0.453 55 A N -1.767 121.052 122.820 -0.001 0.000 2.067 55 A HA -0.084 nan 4.320 nan 0.000 0.217 55 A C 0.373 177.959 177.584 0.002 0.000 1.156 55 A CA 0.137 52.175 52.037 0.001 0.000 0.683 55 A CB 0.492 19.492 19.000 0.000 0.000 0.808 55 A HN -0.624 7.666 8.150 -0.002 -0.141 0.455 56 D N 0.017 120.417 120.400 0.001 0.000 2.450 56 D HA -0.136 nan 4.640 nan 0.000 0.247 56 D C 1.160 177.461 176.300 0.002 0.000 1.162 56 D CA 0.684 54.684 54.000 0.001 0.000 0.879 56 D CB 1.548 42.348 40.800 -0.000 0.000 1.163 56 D HN -0.629 7.703 8.370 -0.000 0.038 0.472 57 D N 6.331 126.732 120.400 0.002 0.000 2.158 57 D HA -0.386 nan 4.640 nan 0.000 0.197 57 D C 1.546 177.848 176.300 0.003 0.000 0.995 57 D CA 3.353 57.355 54.000 0.003 0.000 0.846 57 D CB -0.368 40.433 40.800 0.001 0.000 0.941 57 D HN 0.440 8.811 8.370 0.001 0.000 0.456 58 S N -0.574 115.127 115.700 0.001 0.000 2.406 58 S HA -0.133 nan 4.470 nan 0.000 0.228 58 S C 1.770 176.370 174.600 -0.000 0.000 1.020 58 S CA 2.604 60.803 58.200 -0.000 0.000 0.965 58 S CB 0.228 63.427 63.200 -0.002 0.000 0.798 58 S HN -0.603 7.842 8.310 0.000 -0.136 0.488 59 L N 0.574 121.797 121.223 -0.000 0.000 2.354 59 L HA -0.076 nan 4.340 nan 0.000 0.212 59 L C 2.270 179.140 176.870 0.000 0.000 1.091 59 L CA 1.232 56.071 54.840 -0.003 0.000 0.828 59 L CB -0.002 42.055 42.059 -0.005 0.000 0.973 59 L HN -0.529 7.743 8.230 0.000 -0.042 0.461 60 M N 1.087 120.692 119.600 0.007 0.000 2.113 60 M HA -0.522 nan 4.480 nan 0.000 0.255 60 M C 1.125 177.451 176.300 0.042 0.000 1.073 60 M CA 4.068 59.380 55.300 0.019 0.000 1.091 60 M CB 0.029 32.642 32.600 0.022 0.000 1.309 60 M HN 0.125 8.419 8.290 0.006 0.000 0.407 61 E N -4.930 115.301 120.200 0.052 0.000 2.489 61 E HA -0.017 nan 4.350 nan 0.000 0.193 61 E C 1.547 178.186 176.600 0.065 0.000 1.057 61 E CA 0.738 57.197 56.400 0.099 0.000 0.866 61 E CB -0.094 29.647 29.700 0.068 0.000 0.916 61 E HN 0.226 8.606 8.360 0.033 0.000 0.500 62 T N 3.148 117.709 114.554 0.011 0.000 2.635 62 T HA -0.155 nan 4.350 nan 0.000 0.267 62 T C -0.658 174.009 174.700 -0.056 0.000 1.040 62 T CA 6.627 68.715 62.100 -0.020 0.000 1.156 62 T CB -2.360 66.492 68.868 -0.027 0.000 0.863 62 T HN -0.150 7.930 8.240 0.006 0.164 0.430 63 P HA -0.241 nan 4.420 nan 0.000 0.216 63 P C 1.875 179.063 177.300 -0.187 0.000 1.150 63 P CA 3.673 66.668 63.100 -0.175 0.000 0.843 63 P CB -0.229 31.321 31.700 -0.250 0.000 0.787 64 H N -2.213 116.832 119.070 -0.042 0.000 2.333 64 H HA -0.164 nan 4.556 nan 0.000 0.302 64 H C 2.594 177.890 175.328 -0.053 0.000 1.075 64 H CA 4.107 60.133 56.048 -0.037 0.000 1.348 64 H CB -0.044 29.703 29.762 -0.024 0.000 1.393 64 H HN -0.682 7.515 8.280 -0.109 0.018 0.509 65 R N -0.121 120.417 120.500 0.065 0.000 2.091 65 R HA -0.396 nan 4.340 nan 0.000 0.238 65 R C 2.599 178.859 176.300 -0.066 0.000 1.136 65 R CA 3.840 59.940 56.100 0.000 0.000 0.959 65 R CB -0.228 30.066 30.300 -0.010 0.000 0.856 65 R HN -0.032 8.286 8.270 0.079 0.000 0.437 66 I N -0.950 119.542 120.570 -0.131 0.000 2.179 66 I HA -0.479 nan 4.170 nan 0.000 0.242 66 I C 1.424 177.305 176.117 -0.393 0.000 1.088 66 I CA 3.696 64.816 61.300 -0.299 0.000 1.357 66 I CB -0.354 37.434 38.000 -0.353 0.000 1.051 66 I HN 0.335 8.483 8.210 -0.104 0.000 0.409 67 A N -0.486 122.203 122.820 -0.218 0.000 1.883 67 A HA -0.413 nan 4.320 nan 0.000 0.217 67 A C 1.545 179.136 177.584 0.012 0.000 1.186 67 A CA 3.501 55.486 52.037 -0.087 0.000 0.624 67 A CB -1.072 17.929 19.000 0.001 0.000 0.822 67 A HN -0.309 7.745 8.150 -0.160 0.000 0.444 68 K N -1.366 119.042 120.400 0.012 0.000 2.057 68 K HA -0.330 nan 4.320 nan 0.000 0.207 68 K C 2.092 178.710 176.600 0.029 0.000 1.049 68 K CA 3.007 59.313 56.287 0.033 0.000 0.931 68 K CB -0.039 32.474 32.500 0.022 0.000 0.714 68 K HN -0.165 8.088 8.250 0.005 0.000 0.440 69 M N 0.183 119.779 119.600 -0.006 0.000 2.080 69 M HA -0.458 nan 4.480 nan 0.000 0.260 69 M C 2.168 178.509 176.300 0.069 0.000 1.068 69 M CA 3.761 59.057 55.300 -0.006 0.000 1.109 69 M CB 0.040 32.615 32.600 -0.042 0.000 1.342 69 M HN -0.198 8.066 8.290 -0.043 0.000 0.405 70 Y N -2.392 117.873 120.300 -0.058 0.000 2.049 70 Y HA -0.409 nan 4.550 nan 0.000 0.277 70 Y C 2.783 178.753 175.900 0.118 0.000 1.143 70 Y CA 1.675 59.794 58.100 0.032 0.000 1.115 70 Y CB -1.218 37.413 38.460 0.286 0.000 0.975 70 Y HN -0.143 8.224 8.280 0.144 0.000 0.487 71 V N -1.163 118.930 119.914 0.298 0.000 2.261 71 V HA -0.407 nan 4.120 nan 0.000 0.246 71 V C 1.896 178.052 176.094 0.103 0.000 1.047 71 V CA 3.594 66.005 62.300 0.185 0.000 1.015 71 V CB -0.710 31.202 31.823 0.148 0.000 0.642 71 V HN -0.282 8.087 8.190 0.299 0.000 0.446 72 D N -4.154 116.287 120.400 0.069 0.000 2.240 72 D HA 0.061 nan 4.640 nan 0.000 0.206 72 D C 1.047 177.344 176.300 -0.005 0.000 0.963 72 D CA 2.233 56.250 54.000 0.029 0.000 0.863 72 D CB 0.623 41.435 40.800 0.021 0.000 0.973 72 D HN 0.109 8.418 8.370 0.076 0.106 0.501 73 E N -0.964 119.219 120.200 -0.028 0.000 2.587 73 E HA 0.133 nan 4.350 nan 0.000 0.260 73 E C 2.506 179.012 176.600 -0.157 0.000 0.928 73 E CA 0.867 57.219 56.400 -0.080 0.000 1.084 73 E CB 1.307 30.960 29.700 -0.079 0.000 2.100 73 E HN -0.387 7.863 8.360 -0.008 0.106 0.551 74 I N -2.695 117.711 120.570 -0.274 0.000 2.502 74 I HA -0.328 nan 4.170 nan 0.000 0.258 74 I C 0.288 176.077 176.117 -0.547 0.000 1.172 74 I CA 3.006 64.019 61.300 -0.478 0.000 1.430 74 I CB 0.176 37.762 38.000 -0.691 0.000 1.086 74 I HN -0.346 7.721 8.210 -0.238 0.000 0.440 75 F N -3.860 116.003 119.950 -0.146 0.000 2.698 75 F HA 0.386 nan 4.527 nan 0.000 0.304 75 F C 0.835 176.526 175.800 -0.181 0.000 1.108 75 F CA -2.830 55.049 58.000 -0.201 0.000 1.263 75 F CB -0.300 38.572 39.000 -0.214 0.000 1.013 75 F HN -0.625 7.506 8.300 -0.230 0.031 0.532 76 S N 2.706 118.381 115.700 -0.042 0.000 2.447 76 S HA -0.239 nan 4.470 nan 0.000 0.233 76 S C 2.511 176.987 174.600 -0.206 0.000 1.006 76 S CA 3.303 61.462 58.200 -0.068 0.000 0.957 76 S CB -0.415 62.756 63.200 -0.049 0.000 0.773 76 S HN 0.190 8.295 8.310 -0.086 0.153 0.507 77 G N 2.113 110.664 108.800 -0.415 0.000 2.470 77 G HA2 -0.203 nan 3.960 nan 0.000 0.220 77 G HA3 -0.203 nan 3.960 nan 0.000 0.220 77 G C 0.106 174.456 174.900 -0.917 0.000 1.121 77 G CA 1.626 46.090 45.100 -1.061 0.000 0.766 77 G HN 0.153 8.223 8.290 -0.310 0.034 0.553 78 L N -2.280 118.703 121.223 -0.400 0.000 2.376 78 L HA -0.218 nan 4.340 nan 0.000 0.219 78 L C -0.169 176.621 176.870 -0.133 0.000 1.133 78 L CA 0.946 55.647 54.840 -0.231 0.000 0.816 78 L CB -0.053 41.939 42.059 -0.111 0.000 0.933 78 L HN -0.766 7.261 8.230 -0.266 0.043 0.449 79 D N -1.443 118.893 120.400 -0.105 0.000 2.427 79 D HA 0.156 nan 4.640 nan 0.000 0.226 79 D C -0.244 176.138 176.300 0.138 0.000 1.076 79 D CA -1.877 52.148 54.000 0.042 0.000 0.849 79 D CB 0.482 41.314 40.800 0.054 0.000 1.052 79 D HN -0.608 7.509 8.370 -0.157 0.159 0.515 80 Y N 5.018 125.414 120.300 0.160 0.000 2.716 80 Y HA -0.321 nan 4.550 nan 0.000 0.302 80 Y C 0.866 176.826 175.900 0.099 0.000 1.160 80 Y CA 1.873 60.078 58.100 0.175 0.000 1.362 80 Y CB -0.791 37.654 38.460 -0.026 0.000 0.988 80 Y HN 0.540 9.052 8.280 0.388 0.000 0.546 81 A N -0.393 122.543 122.820 0.194 0.000 2.167 81 A HA -0.121 nan 4.320 nan 0.000 0.214 81 A C 0.761 178.413 177.584 0.114 0.000 1.151 81 A CA 1.944 54.055 52.037 0.123 0.000 0.735 81 A CB -0.721 18.332 19.000 0.089 0.000 0.802 81 A HN -0.294 8.150 8.150 0.180 -0.186 0.467 82 N N -2.457 116.338 118.700 0.158 0.000 2.280 82 N HA 0.055 nan 4.740 nan 0.000 0.192 82 N C -0.871 174.668 175.510 0.048 0.000 1.109 82 N CA -0.396 52.737 53.050 0.138 0.000 0.855 82 N CB 1.139 39.738 38.487 0.186 0.000 0.974 82 N HN -0.293 8.063 8.380 0.218 0.155 0.482 83 F N 3.188 122.966 119.950 -0.287 0.000 2.572 83 F HA -0.094 nan 4.527 nan 0.000 0.370 83 F C -1.693 173.893 175.800 -0.356 0.000 1.103 83 F CA -1.518 56.038 58.000 -0.741 0.000 1.286 83 F CB 1.112 39.737 39.000 -0.624 0.000 1.105 83 F HN -0.844 7.353 8.300 0.129 0.180 0.583 84 P HA 0.027 nan 4.420 nan 0.000 0.272 84 P C -1.984 175.206 177.300 -0.182 0.000 1.230 84 P CA -0.601 62.266 63.100 -0.389 0.000 0.788 84 P CB 0.774 32.199 31.700 -0.458 0.000 0.949 85 K N -0.272 120.076 120.400 -0.087 0.000 2.312 85 K HA 0.055 nan 4.320 nan 0.000 0.287 85 K C -0.593 175.991 176.600 -0.026 0.000 1.062 85 K CA -0.369 55.908 56.287 -0.016 0.000 0.934 85 K CB 0.586 33.078 32.500 -0.012 0.000 1.027 85 K HN 0.160 8.353 8.250 -0.096 0.000 0.478 86 I N 3.911 124.491 120.570 0.017 0.000 2.342 86 I HA 0.068 nan 4.170 nan 0.000 0.291 86 I C -0.781 175.342 176.117 0.009 0.000 1.010 86 I CA -0.866 60.441 61.300 0.011 0.000 1.308 86 I CB 1.000 39.034 38.000 0.056 0.000 1.400 86 I HN 0.324 8.568 8.210 0.056 0.000 0.488 87 T N 5.816 120.369 114.554 -0.002 0.000 2.779 87 T HA 0.371 nan 4.350 nan 0.000 0.280 87 T C -1.511 173.193 174.700 0.007 0.000 0.987 87 T CA -1.289 60.813 62.100 0.004 0.000 0.966 87 T CB 1.066 69.935 68.868 0.002 0.000 0.933 87 T HN 0.212 8.445 8.240 -0.011 0.000 0.442 88 L N 4.181 125.411 121.223 0.012 0.000 2.386 88 L HA 0.927 nan 4.340 nan 0.000 0.271 88 L C -0.620 176.264 176.870 0.023 0.000 0.993 88 L CA -1.092 53.759 54.840 0.018 0.000 0.819 88 L CB 2.452 44.520 42.059 0.014 0.000 1.294 88 L HN 0.221 8.459 8.230 0.013 0.000 0.414 89 I N -1.401 119.188 120.570 0.033 0.000 2.648 89 I HA 0.464 nan 4.170 nan 0.000 0.304 89 I C -1.172 174.967 176.117 0.036 0.000 1.009 89 I CA -2.042 59.277 61.300 0.031 0.000 1.114 89 I CB 3.453 41.472 38.000 0.031 0.000 1.293 89 I HN 0.840 9.075 8.210 0.041 0.000 0.449 90 E N 3.521 123.739 120.200 0.029 0.000 2.415 90 E HA -0.222 nan 4.350 nan 0.000 0.263 90 E C -0.126 176.494 176.600 0.034 0.000 0.995 90 E CA 0.305 56.723 56.400 0.029 0.000 0.915 90 E CB 0.627 30.340 29.700 0.022 0.000 0.951 90 E HN 0.402 8.777 8.360 0.025 0.000 0.449 91 N N 8.322 127.045 118.700 0.039 0.000 3.127 91 N HA -0.091 nan 4.740 nan 0.000 0.317 91 N C 0.568 176.094 175.510 0.026 0.000 1.242 91 N CA -0.910 52.164 53.050 0.040 0.000 1.203 91 N CB -1.260 37.256 38.487 0.049 0.000 1.462 91 N HN 0.324 8.728 8.380 0.040 0.000 0.546 92 K N 2.407 122.820 120.400 0.022 0.000 2.217 92 K HA -0.222 nan 4.320 nan 0.000 0.202 92 K C 0.810 177.418 176.600 0.014 0.000 1.051 92 K CA 2.770 59.066 56.287 0.016 0.000 0.952 92 K CB -0.148 32.361 32.500 0.015 0.000 0.736 92 K HN 0.265 8.465 8.250 0.024 0.065 0.453 93 M N -3.726 115.883 119.600 0.015 0.000 2.446 93 M HA -0.141 nan 4.480 nan 0.000 0.263 93 M C -0.489 175.815 176.300 0.007 0.000 1.066 93 M CA 0.271 55.577 55.300 0.010 0.000 1.087 93 M CB -0.288 32.319 32.600 0.011 0.000 1.406 93 M HN -0.564 7.707 8.290 0.019 0.031 0.459 94 K N -3.939 116.467 120.400 0.009 0.000 3.244 94 K HA -0.387 nan 4.320 nan 0.000 0.270 94 K C -0.665 175.935 176.600 -0.001 0.000 1.016 94 K CA -0.056 56.235 56.287 0.006 0.000 0.754 94 K CB -2.555 29.947 32.500 0.004 0.000 1.326 94 K HN -0.514 7.650 8.250 0.014 0.095 0.465 95 V N -0.415 119.498 119.914 -0.002 0.000 2.470 95 V HA -0.080 nan 4.120 nan 0.000 0.276 95 V C -0.228 175.853 176.094 -0.022 0.000 1.040 95 V CA 1.154 63.444 62.300 -0.017 0.000 1.008 95 V CB 0.051 31.857 31.823 -0.029 0.000 0.990 95 V HN -0.278 8.242 8.190 0.006 -0.327 0.477 96 D N 3.878 124.262 120.400 -0.027 0.000 2.469 96 D HA 0.001 nan 4.640 nan 0.000 0.213 96 D C -0.343 175.930 176.300 -0.045 0.000 1.135 96 D CA 0.079 54.061 54.000 -0.031 0.000 0.834 96 D CB 0.801 41.587 40.800 -0.024 0.000 1.009 96 D HN 0.356 8.710 8.370 -0.026 0.000 0.507 97 E N 0.341 120.512 120.200 -0.048 0.000 2.222 97 E HA 0.111 nan 4.350 nan 0.000 0.272 97 E C -0.841 175.720 176.600 -0.066 0.000 0.982 97 E CA -1.272 55.099 56.400 -0.048 0.000 0.842 97 E CB 1.295 30.978 29.700 -0.029 0.000 1.144 97 E HN -0.350 7.982 8.360 -0.046 0.000 0.397 98 M N -1.615 117.965 119.600 -0.034 0.000 2.248 98 M HA 0.182 nan 4.480 nan 0.000 0.337 98 M C -0.464 175.795 176.300 -0.069 0.000 1.121 98 M CA 0.549 55.837 55.300 -0.019 0.000 1.155 98 M CB 0.790 33.504 32.600 0.189 0.000 1.514 98 M HN -0.042 8.239 8.290 -0.016 0.000 0.452 99 V N 4.259 124.045 119.914 -0.212 0.000 2.370 99 V HA 0.301 nan 4.120 nan 0.000 0.283 99 V C -0.967 175.096 176.094 -0.052 0.000 1.023 99 V CA -0.525 61.666 62.300 -0.181 0.000 0.857 99 V CB 0.678 32.289 31.823 -0.354 0.000 0.985 99 V HN 0.657 8.626 8.190 -0.369 0.000 0.443 100 T N 8.427 123.004 114.554 0.038 0.000 2.797 100 T HA 0.504 nan 4.350 nan 0.000 0.279 100 T C -0.958 173.786 174.700 0.073 0.000 0.991 100 T CA -0.804 61.355 62.100 0.098 0.000 0.979 100 T CB 1.032 69.979 68.868 0.132 0.000 0.943 100 T HN 0.210 8.467 8.240 0.028 0.000 0.444 101 V N 8.346 128.311 119.914 0.085 0.000 2.350 101 V HA 0.399 nan 4.120 nan 0.000 0.285 101 V C -1.575 174.536 176.094 0.029 0.000 1.014 101 V CA -1.024 61.307 62.300 0.052 0.000 0.831 101 V CB 1.096 32.959 31.823 0.068 0.000 1.000 101 V HN 1.094 9.353 8.190 0.114 0.000 0.433 102 R N 4.647 125.131 120.500 -0.027 0.000 2.758 102 R HA 0.495 nan 4.340 nan 0.000 0.265 102 R C -0.386 175.856 176.300 -0.097 0.000 1.016 102 R CA -1.285 54.765 56.100 -0.083 0.000 1.040 102 R CB 1.689 31.865 30.300 -0.205 0.000 1.152 102 R HN 0.307 8.554 8.270 -0.038 0.000 0.503 103 D N -2.668 117.671 120.400 -0.101 0.000 2.708 103 D HA -0.350 nan 4.640 nan 0.000 0.236 103 D C -0.318 175.961 176.300 -0.035 0.000 1.146 103 D CA 1.618 55.574 54.000 -0.073 0.000 0.662 103 D CB -1.367 39.372 40.800 -0.102 0.000 1.059 103 D HN 0.192 8.502 8.370 -0.100 0.000 0.428 104 I N 0.166 120.725 120.570 -0.017 0.000 2.517 104 I HA -0.098 nan 4.170 nan 0.000 0.285 104 I C 0.174 176.289 176.117 -0.003 0.000 1.106 104 I CA 0.388 61.685 61.300 -0.005 0.000 1.402 104 I CB 0.376 38.381 38.000 0.008 0.000 1.399 104 I HN -0.011 8.191 8.210 -0.013 0.000 0.535 105 T N 9.503 124.054 114.554 -0.006 0.000 2.867 105 T HA 0.028 nan 4.350 nan 0.000 0.297 105 T C -0.938 173.759 174.700 -0.005 0.000 0.989 105 T CA 1.061 63.158 62.100 -0.005 0.000 1.159 105 T CB -0.457 68.406 68.868 -0.008 0.000 0.928 105 T HN 0.408 8.643 8.240 -0.008 0.000 0.538 106 L N 8.161 129.381 121.223 -0.005 0.000 2.406 106 L HA 0.509 nan 4.340 nan 0.000 0.272 106 L C -2.342 174.516 176.870 -0.019 0.000 0.980 106 L CA -0.423 54.411 54.840 -0.009 0.000 0.831 106 L CB 3.798 45.856 42.059 -0.001 0.000 1.253 106 L HN 0.473 8.702 8.230 -0.003 0.000 0.406 107 T N 1.641 116.176 114.554 -0.032 0.000 2.840 107 T HA 0.565 nan 4.350 nan 0.000 0.287 107 T C -1.475 173.187 174.700 -0.064 0.000 0.991 107 T CA -1.659 60.414 62.100 -0.044 0.000 0.964 107 T CB 0.897 69.736 68.868 -0.049 0.000 0.954 107 T HN 0.153 8.373 8.240 -0.033 0.000 0.438 108 S N 2.974 118.632 115.700 -0.070 0.000 2.900 108 S HA 0.649 nan 4.470 nan 0.000 0.320 108 S C -1.802 172.749 174.600 -0.083 0.000 1.130 108 S CA -2.061 56.091 58.200 -0.079 0.000 0.863 108 S CB 1.867 65.029 63.200 -0.064 0.000 1.295 108 S HN 0.752 8.916 8.310 -0.065 0.108 0.596 109 T N 2.604 117.116 114.554 -0.071 0.000 2.928 109 T HA 0.536 nan 4.350 nan 0.000 0.296 109 T C -1.126 173.564 174.700 -0.018 0.000 1.000 109 T CA 0.015 62.083 62.100 -0.053 0.000 0.989 109 T CB 2.053 70.863 68.868 -0.097 0.000 1.005 109 T HN -0.021 8.182 8.240 -0.060 0.000 0.442 110 c N 6.224 124.856 118.600 0.053 0.000 2.610 110 c HA 0.393 nan 4.570 nan 0.000 0.382 110 c C 1.489 175.667 174.090 0.147 0.000 1.287 110 c CA -2.278 54.108 56.329 0.095 0.000 1.640 110 c CB -1.387 41.248 42.510 0.208 0.000 2.335 110 c HN 0.988 9.265 8.230 0.078 0.000 0.577 111 E N 6.254 126.500 120.200 0.076 0.000 2.396 111 E HA -0.464 nan 4.350 nan 0.000 0.200 111 E C 0.311 177.128 176.600 0.360 0.000 1.023 111 E CA 2.448 58.993 56.400 0.241 0.000 0.857 111 E CB -0.394 29.385 29.700 0.132 0.000 0.775 111 E HN 0.498 8.850 8.360 -0.013 0.000 0.525 112 H N -2.708 116.442 119.070 0.135 0.000 2.502 112 H HA -0.040 nan 4.556 nan 0.000 0.283 112 H C 0.593 175.744 175.328 -0.295 0.000 1.015 112 H CA 1.227 57.222 56.048 -0.089 0.000 1.298 112 H CB 0.669 30.360 29.762 -0.118 0.000 1.411 112 H HN -0.034 8.229 8.280 0.090 0.071 0.556 113 H N -5.314 113.946 119.070 0.316 0.000 3.650 113 H HA 0.029 nan 4.556 nan 0.000 0.260 113 H C -0.759 174.781 175.328 0.355 0.000 1.194 113 H CA -0.566 55.625 56.048 0.239 0.000 1.135 113 H CB 1.797 31.676 29.762 0.196 0.000 1.612 113 H HN -0.598 7.903 8.280 0.411 0.026 0.703 114 F N -2.697 117.369 119.950 0.193 0.000 3.074 114 F HA -0.431 nan 4.527 nan 0.000 0.287 114 F C -1.091 174.814 175.800 0.175 0.000 0.932 114 F CA 1.038 59.142 58.000 0.174 0.000 0.995 114 F CB -2.520 36.578 39.000 0.163 0.000 0.966 114 F HN -0.088 8.636 8.300 0.706 0.000 0.721 115 V N -0.770 119.321 119.914 0.295 0.000 2.815 115 V HA 0.259 nan 4.120 nan 0.000 0.314 115 V C -0.524 175.655 176.094 0.140 0.000 1.064 115 V CA -1.591 60.831 62.300 0.204 0.000 0.952 115 V CB 3.718 35.674 31.823 0.221 0.000 1.020 115 V HN -0.638 7.742 8.190 0.317 0.000 0.439 116 T N 6.162 120.774 114.554 0.097 0.000 2.946 116 T HA -0.006 nan 4.350 nan 0.000 0.312 116 T C -0.696 174.099 174.700 0.159 0.000 1.066 116 T CA 2.043 64.187 62.100 0.073 0.000 1.138 116 T CB -0.140 68.702 68.868 -0.043 0.000 1.014 116 T HN 0.177 8.456 8.240 0.065 0.000 0.544 117 I N 5.797 126.386 120.570 0.032 0.000 2.439 117 I HA 0.401 nan 4.170 nan 0.000 0.285 117 I C -2.518 173.580 176.117 -0.032 0.000 1.021 117 I CA -0.642 60.593 61.300 -0.108 0.000 1.091 117 I CB 2.977 40.812 38.000 -0.274 0.000 1.242 117 I HN 0.290 8.495 8.210 -0.008 0.000 0.439 118 D N 7.982 128.399 120.400 0.028 0.000 2.492 118 D HA 0.775 nan 4.640 nan 0.000 0.248 118 D C -1.718 174.587 176.300 0.008 0.000 1.101 118 D CA -1.607 52.424 54.000 0.052 0.000 0.840 118 D CB 3.176 44.077 40.800 0.169 0.000 1.209 118 D HN 0.443 8.822 8.370 0.016 0.000 0.524 119 G N 3.442 112.240 108.800 -0.004 0.000 2.634 119 G HA2 0.673 nan 3.960 nan 0.000 0.309 119 G HA3 0.673 nan 3.960 nan 0.000 0.309 119 G C -2.940 171.963 174.900 0.004 0.000 1.299 119 G CA 0.257 45.356 45.100 -0.001 0.000 0.798 119 G HN 0.761 9.048 8.290 -0.006 0.000 0.490 120 K N -1.826 118.579 120.400 0.008 0.000 2.468 120 K HA 0.786 nan 4.320 nan 0.000 0.252 120 K C -2.256 174.351 176.600 0.012 0.000 0.932 120 K CA -1.322 54.969 56.287 0.007 0.000 0.794 120 K CB 4.857 37.360 32.500 0.004 0.000 1.241 120 K HN 0.670 8.927 8.250 0.012 0.000 0.428 121 A N 2.538 125.366 122.820 0.013 0.000 2.340 121 A HA 0.880 nan 4.320 nan 0.000 0.331 121 A C -1.800 175.802 177.584 0.030 0.000 1.140 121 A CA -1.934 50.119 52.037 0.028 0.000 0.801 121 A CB 2.964 21.983 19.000 0.033 0.000 1.234 121 A HN 0.664 8.819 8.150 0.009 0.000 0.469 122 T N 4.037 118.627 114.554 0.059 0.000 2.809 122 T HA 0.618 nan 4.350 nan 0.000 0.284 122 T C -1.643 173.163 174.700 0.177 0.000 0.992 122 T CA -0.217 61.934 62.100 0.085 0.000 0.957 122 T CB 1.141 70.033 68.868 0.040 0.000 0.942 122 T HN 0.583 8.868 8.240 0.074 0.000 0.439 123 V N 6.790 126.786 119.914 0.137 0.000 2.555 123 V HA 0.954 nan 4.120 nan 0.000 0.302 123 V C -2.280 173.876 176.094 0.102 0.000 1.038 123 V CA -1.799 60.553 62.300 0.087 0.000 0.887 123 V CB 2.916 34.769 31.823 0.050 0.000 0.991 123 V HN 0.827 9.081 8.190 0.106 0.000 0.434 124 A N 5.393 128.174 122.820 -0.066 0.000 2.515 124 A HA 1.119 nan 4.320 nan 0.000 0.298 124 A C -3.001 174.522 177.584 -0.101 0.000 1.059 124 A CA -1.333 50.672 52.037 -0.053 0.000 0.698 124 A CB 3.619 22.589 19.000 -0.050 0.000 1.289 124 A HN 0.693 8.682 8.150 -0.270 0.000 0.404 125 Y N -3.094 117.197 120.300 -0.016 0.000 2.624 125 Y HA 0.801 nan 4.550 nan 0.000 0.334 125 Y C -3.057 172.958 175.900 0.193 0.000 1.155 125 Y CA -1.897 56.260 58.100 0.095 0.000 1.046 125 Y CB 2.852 41.325 38.460 0.022 0.000 1.316 125 Y HN 0.419 8.706 8.280 0.012 0.000 0.457 126 I N 1.428 122.121 120.570 0.204 0.000 2.328 126 I HA 0.362 nan 4.170 nan 0.000 0.287 126 I C -2.035 174.139 176.117 0.094 0.000 1.012 126 I CA -3.366 57.942 61.300 0.012 0.000 1.195 126 I CB 0.750 38.757 38.000 0.011 0.000 1.350 126 I HN -0.062 8.395 8.210 0.412 0.000 0.464 127 P HA -0.126 nan 4.420 nan 0.000 0.262 127 P C -1.953 175.416 177.300 0.116 0.000 1.182 127 P CA 0.310 63.510 63.100 0.166 0.000 0.761 127 P CB 0.349 32.084 31.700 0.059 0.000 0.795 128 K N 4.018 124.499 120.400 0.135 0.000 3.623 128 K HA 0.066 nan 4.320 nan 0.000 0.187 128 K C -0.004 176.634 176.600 0.064 0.000 1.136 128 K CA 0.216 56.550 56.287 0.078 0.000 1.555 128 K CB 1.106 33.648 32.500 0.070 0.000 2.144 128 K HN 0.320 8.680 8.250 0.184 0.000 0.483 129 D N -3.075 117.358 120.400 0.056 0.000 2.249 129 D HA 0.179 nan 4.640 nan 0.000 0.205 129 D C -0.315 176.015 176.300 0.051 0.000 0.962 129 D CA 1.949 55.976 54.000 0.044 0.000 0.860 129 D CB 1.506 42.324 40.800 0.031 0.000 0.955 129 D HN 0.164 8.568 8.370 0.056 0.000 0.505 130 S N -3.572 112.169 115.700 0.068 0.000 2.569 130 S HA 0.602 nan 4.470 nan 0.000 0.280 130 S C -1.551 173.123 174.600 0.122 0.000 1.111 130 S CA -1.111 57.132 58.200 0.072 0.000 0.887 130 S CB 3.127 66.354 63.200 0.045 0.000 1.095 130 S HN -0.497 7.860 8.310 0.079 0.000 0.476 131 V N 0.501 120.488 119.914 0.121 0.000 2.483 131 V HA 0.548 nan 4.120 nan 0.000 0.295 131 V C -1.397 174.772 176.094 0.124 0.000 1.035 131 V CA -1.118 61.295 62.300 0.189 0.000 0.896 131 V CB 1.841 33.748 31.823 0.140 0.000 0.986 131 V HN 0.671 8.912 8.190 0.085 0.000 0.447 132 I N 5.701 126.347 120.570 0.128 0.000 2.566 132 I HA 0.509 nan 4.170 nan 0.000 0.303 132 I C -0.423 175.729 176.117 0.059 0.000 0.983 132 I CA -1.996 59.321 61.300 0.027 0.000 1.235 132 I CB 3.328 41.266 38.000 -0.104 0.000 1.386 132 I HN 0.039 8.414 8.210 0.274 0.000 0.494 133 G N 4.863 113.679 108.800 0.027 0.000 2.343 133 G HA2 0.008 nan 3.960 nan 0.000 0.254 133 G HA3 0.008 nan 3.960 nan 0.000 0.254 133 G C 0.326 175.244 174.900 0.029 0.000 1.277 133 G CA -0.361 44.755 45.100 0.028 0.000 0.909 133 G HN -0.205 8.091 8.290 0.010 0.000 0.502 134 L N 3.581 124.831 121.223 0.046 0.000 2.021 134 L HA -0.595 nan 4.340 nan 0.000 0.215 134 L C 1.826 178.708 176.870 0.021 0.000 1.074 134 L CA 3.331 58.200 54.840 0.048 0.000 0.760 134 L CB -0.270 41.816 42.059 0.045 0.000 0.889 134 L HN 0.322 8.581 8.230 0.049 0.000 0.433 135 S N -2.741 112.963 115.700 0.007 0.000 2.383 135 S HA -0.371 nan 4.470 nan 0.000 0.229 135 S C 1.968 176.553 174.600 -0.025 0.000 1.030 135 S CA 2.700 60.894 58.200 -0.009 0.000 1.002 135 S CB -0.707 62.485 63.200 -0.013 0.000 0.829 135 S HN 0.025 8.340 8.310 0.009 0.000 0.467 136 K N 1.253 121.634 120.400 -0.031 0.000 2.103 136 K HA -0.257 nan 4.320 nan 0.000 0.207 136 K C 2.201 178.766 176.600 -0.058 0.000 1.048 136 K CA 2.091 58.343 56.287 -0.059 0.000 0.930 136 K CB -0.841 31.626 32.500 -0.056 0.000 0.716 136 K HN -0.485 7.647 8.250 -0.019 0.107 0.444 137 I N -0.136 120.417 120.570 -0.029 0.000 2.179 137 I HA -0.560 nan 4.170 nan 0.000 0.242 137 I C 1.555 177.670 176.117 -0.003 0.000 1.088 137 I CA 3.787 65.079 61.300 -0.014 0.000 1.357 137 I CB -0.562 37.446 38.000 0.014 0.000 1.051 137 I HN -0.395 7.697 8.210 -0.015 0.109 0.409 138 N N -0.408 118.289 118.700 -0.005 0.000 2.104 138 N HA -0.362 nan 4.740 nan 0.000 0.190 138 N C 2.402 177.903 175.510 -0.014 0.000 1.024 138 N CA 3.757 56.806 53.050 -0.003 0.000 0.853 138 N CB -0.208 38.274 38.487 -0.008 0.000 1.008 138 N HN -0.731 7.646 8.380 -0.004 0.000 0.424 139 R N -0.208 120.265 120.500 -0.044 0.000 2.081 139 R HA -0.298 nan 4.340 nan 0.000 0.235 139 R C 2.433 178.678 176.300 -0.091 0.000 1.131 139 R CA 3.433 59.485 56.100 -0.080 0.000 0.960 139 R CB -0.195 30.029 30.300 -0.127 0.000 0.856 139 R HN -0.044 8.133 8.270 -0.047 0.065 0.436 140 I N -0.235 120.278 120.570 -0.096 0.000 2.226 140 I HA -0.476 nan 4.170 nan 0.000 0.245 140 I C 1.832 178.066 176.117 0.196 0.000 1.100 140 I CA 4.292 65.573 61.300 -0.031 0.000 1.374 140 I CB -0.280 37.741 38.000 0.035 0.000 1.057 140 I HN 0.114 8.268 8.210 -0.093 0.000 0.413 141 V N -0.148 119.847 119.914 0.134 0.000 2.287 141 V HA -0.576 nan 4.120 nan 0.000 0.248 141 V C 1.958 178.129 176.094 0.129 0.000 1.053 141 V CA 4.508 66.898 62.300 0.149 0.000 1.027 141 V CB -1.019 30.848 31.823 0.072 0.000 0.646 141 V HN -0.144 8.088 8.190 0.070 0.000 0.447 142 Q N -0.093 119.743 119.800 0.061 0.000 2.061 142 Q HA -0.413 nan 4.340 nan 0.000 0.204 142 Q C 1.916 177.921 176.000 0.009 0.000 0.984 142 Q CA 3.306 59.120 55.803 0.019 0.000 0.846 142 Q CB -0.024 28.709 28.738 -0.010 0.000 0.902 142 Q HN -0.218 8.076 8.270 0.039 0.000 0.421 143 F N 1.293 121.141 119.950 -0.170 0.000 2.025 143 F HA -0.451 nan 4.527 nan 0.000 0.297 143 F C 1.690 177.311 175.800 -0.299 0.000 1.132 143 F CA 3.588 61.397 58.000 -0.317 0.000 1.191 143 F CB -0.002 38.661 39.000 -0.561 0.000 0.963 143 F HN -0.086 8.274 8.300 0.099 0.000 0.481 144 F N -4.394 115.544 119.950 -0.020 0.000 2.365 144 F HA -0.333 nan 4.527 nan 0.000 0.300 144 F C 0.838 176.557 175.800 -0.135 0.000 1.090 144 F CA 2.528 60.457 58.000 -0.119 0.000 1.408 144 F CB -0.364 38.675 39.000 0.067 0.000 1.060 144 F HN -0.594 7.854 8.300 0.247 0.000 0.534 145 A N -2.841 120.010 122.820 0.053 0.000 1.930 145 A HA -0.164 nan 4.320 nan 0.000 0.217 145 A C 1.477 179.016 177.584 -0.076 0.000 1.175 145 A CA 1.708 53.744 52.037 -0.002 0.000 0.627 145 A CB 0.038 19.036 19.000 -0.004 0.000 0.815 145 A HN -0.354 7.730 8.150 0.083 0.115 0.443 146 Q N -1.663 118.050 119.800 -0.146 0.000 3.151 146 Q HA -0.111 nan 4.340 nan 0.000 0.277 146 Q C -1.268 174.644 176.000 -0.146 0.000 1.343 146 Q CA -0.450 55.247 55.803 -0.176 0.000 0.925 146 Q CB -2.263 26.348 28.738 -0.212 0.000 1.771 146 Q HN -0.247 7.926 8.270 -0.162 0.000 0.514 147 R N -0.942 119.530 120.500 -0.048 0.000 2.692 147 R HA 0.289 nan 4.340 nan 0.000 0.269 147 R C -3.183 173.125 176.300 0.013 0.000 1.030 147 R CA -2.709 53.392 56.100 0.003 0.000 0.882 147 R CB 2.437 32.680 30.300 -0.095 0.000 1.250 147 R HN -0.091 8.089 8.270 -0.048 0.061 0.465 148 P HA -0.073 nan 4.420 nan 0.000 0.270 148 P C -1.637 175.616 177.300 -0.079 0.000 1.242 148 P CA 0.119 63.090 63.100 -0.214 0.000 0.768 148 P CB 0.314 31.783 31.700 -0.384 0.000 0.820 149 Q N 4.178 123.950 119.800 -0.045 0.000 2.486 149 Q HA 0.435 nan 4.340 nan 0.000 0.274 149 Q C -1.617 174.363 176.000 -0.033 0.000 1.076 149 Q CA -2.017 53.773 55.803 -0.021 0.000 0.872 149 Q CB 4.742 33.475 28.738 -0.007 0.000 1.383 149 Q HN 0.865 9.106 8.270 -0.048 0.000 0.478 150 V N 1.105 121.009 119.914 -0.018 0.000 2.524 150 V HA 0.207 nan 4.120 nan 0.000 0.297 150 V C 0.206 176.317 176.094 0.028 0.000 1.035 150 V CA -0.890 61.394 62.300 -0.027 0.000 0.867 150 V CB 2.443 34.242 31.823 -0.040 0.000 1.004 150 V HN 0.237 8.427 8.190 0.000 0.000 0.426 151 Q N 7.729 127.580 119.800 0.085 0.000 2.197 151 Q HA -0.425 nan 4.340 nan 0.000 0.211 151 Q C 1.325 177.356 176.000 0.051 0.000 0.993 151 Q CA 3.757 59.613 55.803 0.087 0.000 0.883 151 Q CB 0.156 28.998 28.738 0.174 0.000 0.916 151 Q HN 0.679 9.040 8.270 0.151 0.000 0.418 152 E N -2.278 117.947 120.200 0.042 0.000 2.110 152 E HA -0.298 nan 4.350 nan 0.000 0.193 152 E C 2.460 179.070 176.600 0.016 0.000 0.988 152 E CA 3.372 59.789 56.400 0.028 0.000 0.804 152 E CB -0.818 28.897 29.700 0.025 0.000 0.745 152 E HN 0.467 8.834 8.360 0.044 0.020 0.458 153 R N -0.606 119.904 120.500 0.016 0.000 2.075 153 R HA -0.176 nan 4.340 nan 0.000 0.226 153 R C 2.056 178.352 176.300 -0.006 0.000 1.114 153 R CA 2.704 58.809 56.100 0.008 0.000 0.972 153 R CB 0.063 30.375 30.300 0.020 0.000 0.869 153 R HN -0.298 7.868 8.270 0.020 0.117 0.437 154 L N -1.013 120.214 121.223 0.007 0.000 2.013 154 L HA -0.427 nan 4.340 nan 0.000 0.212 154 L C 1.660 178.512 176.870 -0.031 0.000 1.073 154 L CA 3.671 58.514 54.840 0.005 0.000 0.753 154 L CB -0.493 41.582 42.059 0.025 0.000 0.890 154 L HN 0.045 8.285 8.230 0.017 0.000 0.432 155 T N 0.809 115.354 114.554 -0.014 0.000 2.684 155 T HA -0.390 nan 4.350 nan 0.000 0.267 155 T C 2.416 177.081 174.700 -0.058 0.000 1.036 155 T CA 4.839 66.926 62.100 -0.021 0.000 1.148 155 T CB -0.678 68.195 68.868 0.007 0.000 0.863 155 T HN -0.150 8.093 8.240 0.005 0.000 0.436 156 Q N 0.853 120.620 119.800 -0.055 0.000 2.061 156 Q HA -0.359 nan 4.340 nan 0.000 0.204 156 Q C 2.293 178.213 176.000 -0.134 0.000 0.984 156 Q CA 3.278 59.039 55.803 -0.070 0.000 0.846 156 Q CB -0.863 27.849 28.738 -0.043 0.000 0.902 156 Q HN -0.570 7.680 8.270 -0.034 0.000 0.421 157 Q N -0.338 119.346 119.800 -0.193 0.000 2.030 157 Q HA -0.339 nan 4.340 nan 0.000 0.204 157 Q C 2.609 178.250 176.000 -0.599 0.000 0.986 157 Q CA 3.250 58.808 55.803 -0.408 0.000 0.843 157 Q CB -0.071 28.368 28.738 -0.498 0.000 0.904 157 Q HN 0.035 8.222 8.270 -0.138 0.000 0.420 158 I N -0.591 119.702 120.570 -0.461 0.000 2.208 158 I HA -0.526 nan 4.170 nan 0.000 0.245 158 I C 1.925 177.939 176.117 -0.171 0.000 1.097 158 I CA 3.620 64.748 61.300 -0.286 0.000 1.363 158 I CB -0.403 37.545 38.000 -0.088 0.000 1.051 158 I HN -0.277 7.735 8.210 -0.328 0.000 0.413 159 L N -0.099 121.038 121.223 -0.144 0.000 1.971 159 L HA -0.403 nan 4.340 nan 0.000 0.215 159 L C 1.659 178.475 176.870 -0.091 0.000 1.072 159 L CA 3.696 58.472 54.840 -0.108 0.000 0.758 159 L CB -0.362 41.642 42.059 -0.093 0.000 0.889 159 L HN -0.419 7.725 8.230 -0.144 0.000 0.433 160 I N -1.784 118.726 120.570 -0.101 0.000 2.163 160 I HA -0.692 nan 4.170 nan 0.000 0.243 160 I C 1.608 177.706 176.117 -0.032 0.000 1.085 160 I CA 4.332 65.593 61.300 -0.064 0.000 1.347 160 I CB -0.689 37.272 38.000 -0.064 0.000 1.044 160 I HN -0.207 7.927 8.210 -0.126 0.000 0.408 161 A N -0.114 122.680 122.820 -0.043 0.000 1.892 161 A HA -0.375 nan 4.320 nan 0.000 0.218 161 A C 2.019 179.661 177.584 0.097 0.000 1.188 161 A CA 3.415 55.522 52.037 0.117 0.000 0.631 161 A CB -0.951 18.208 19.000 0.266 0.000 0.822 161 A HN 0.094 8.146 8.150 -0.162 0.000 0.447 162 L N -2.634 118.604 121.223 0.025 0.000 2.046 162 L HA -0.520 nan 4.340 nan 0.000 0.208 162 L C 2.440 179.282 176.870 -0.045 0.000 1.077 162 L CA 3.129 57.952 54.840 -0.028 0.000 0.747 162 L CB -0.396 41.617 42.059 -0.078 0.000 0.896 162 L HN -0.108 8.116 8.230 -0.010 0.000 0.432 163 Q N -1.367 118.414 119.800 -0.032 0.000 2.061 163 Q HA -0.452 nan 4.340 nan 0.000 0.204 163 Q C 2.782 178.777 176.000 -0.008 0.000 0.984 163 Q CA 3.730 59.522 55.803 -0.018 0.000 0.846 163 Q CB -0.201 28.529 28.738 -0.012 0.000 0.902 163 Q HN 0.190 8.438 8.270 -0.036 0.000 0.421 164 T N 2.079 116.634 114.554 0.002 0.000 2.622 164 T HA -0.258 nan 4.350 nan 0.000 0.266 164 T C 1.890 176.595 174.700 0.009 0.000 1.047 164 T CA 4.049 66.154 62.100 0.007 0.000 1.159 164 T CB -0.358 68.521 68.868 0.018 0.000 0.863 164 T HN -0.014 8.229 8.240 0.005 0.000 0.422 165 L N -0.687 120.550 121.223 0.022 0.000 2.046 165 L HA -0.277 nan 4.340 nan 0.000 0.208 165 L C 2.069 178.929 176.870 -0.017 0.000 1.077 165 L CA 2.905 57.756 54.840 0.019 0.000 0.747 165 L CB 0.053 42.145 42.059 0.054 0.000 0.896 165 L HN -0.288 7.966 8.230 0.040 0.000 0.432 166 L N -5.699 115.493 121.223 -0.051 0.000 2.313 166 L HA -0.033 nan 4.340 nan 0.000 0.214 166 L C 0.963 177.828 176.870 -0.008 0.000 1.119 166 L CA 0.383 55.183 54.840 -0.066 0.000 0.809 166 L CB 0.335 42.298 42.059 -0.160 0.000 0.933 166 L HN 0.028 8.223 8.230 -0.058 0.000 0.449 167 G N -1.060 107.739 108.800 -0.001 0.000 2.272 167 G HA2 -0.443 nan 3.960 nan 0.000 0.280 167 G HA3 -0.443 nan 3.960 nan 0.000 0.280 167 G C -1.460 173.455 174.900 0.025 0.000 1.067 167 G CA 0.708 45.815 45.100 0.011 0.000 0.902 167 G HN -0.133 8.123 8.290 -0.008 0.029 0.500 168 T N -1.459 113.114 114.554 0.031 0.000 2.982 168 T HA 0.191 nan 4.350 nan 0.000 0.321 168 T C -2.206 172.525 174.700 0.052 0.000 1.229 168 T CA -0.937 61.196 62.100 0.054 0.000 1.044 168 T CB 2.893 71.822 68.868 0.102 0.000 1.184 168 T HN -0.687 7.564 8.240 0.018 0.000 0.477 169 N N 0.017 118.748 118.700 0.052 0.000 2.424 169 N HA -0.060 nan 4.740 nan 0.000 0.178 169 N C -0.138 175.430 175.510 0.096 0.000 1.060 169 N CA 0.492 53.572 53.050 0.050 0.000 0.901 169 N CB 0.344 38.852 38.487 0.034 0.000 0.979 169 N HN 0.342 8.751 8.380 0.047 0.000 0.451 170 N N 0.703 119.486 118.700 0.138 0.000 2.892 170 N HA -0.052 nan 4.740 nan 0.000 0.300 170 N C -2.117 173.625 175.510 0.388 0.000 1.211 170 N CA 0.476 53.688 53.050 0.270 0.000 1.158 170 N CB -1.211 37.379 38.487 0.172 0.000 1.455 170 N HN -0.112 8.284 8.380 0.110 0.050 0.524 171 V N 0.261 120.290 119.914 0.192 0.000 2.925 171 V HA 0.773 nan 4.120 nan 0.000 0.311 171 V C -2.463 173.336 176.094 -0.491 0.000 1.104 171 V CA -1.221 61.013 62.300 -0.110 0.000 0.954 171 V CB 4.471 36.255 31.823 -0.064 0.000 1.022 171 V HN 0.023 8.276 8.190 0.168 0.038 0.427 172 A N 4.356 126.622 122.820 -0.923 0.000 2.422 172 A HA 0.968 nan 4.320 nan 0.000 0.302 172 A C -2.652 174.539 177.584 -0.655 0.000 1.041 172 A CA -1.355 50.022 52.037 -1.100 0.000 0.708 172 A CB 3.340 20.887 19.000 -2.421 0.000 1.257 172 A HN 0.798 8.450 8.150 -0.831 0.000 0.414 173 V N 1.875 121.620 119.914 -0.282 0.000 2.638 173 V HA 0.711 nan 4.120 nan 0.000 0.306 173 V C -2.105 174.068 176.094 0.132 0.000 1.052 173 V CA -0.851 61.431 62.300 -0.029 0.000 0.885 173 V CB 3.393 35.188 31.823 -0.047 0.000 0.999 173 V HN 0.640 8.681 8.190 -0.247 0.000 0.424 174 S N 4.266 120.092 115.700 0.211 0.000 2.614 174 S HA 0.936 nan 4.470 nan 0.000 0.288 174 S C -1.925 172.728 174.600 0.087 0.000 1.137 174 S CA -1.847 56.451 58.200 0.163 0.000 0.992 174 S CB 1.873 65.165 63.200 0.152 0.000 1.026 174 S HN 0.576 9.016 8.310 0.218 0.000 0.486 175 I N 6.371 126.979 120.570 0.063 0.000 2.466 175 I HA 0.559 nan 4.170 nan 0.000 0.289 175 I C -2.683 173.461 176.117 0.045 0.000 1.026 175 I CA -0.747 60.580 61.300 0.046 0.000 1.078 175 I CB 3.618 41.642 38.000 0.040 0.000 1.249 175 I HN 0.979 9.229 8.210 0.066 0.000 0.429 176 D N 7.092 127.514 120.400 0.035 0.000 2.408 176 D HA 0.730 nan 4.640 nan 0.000 0.243 176 D C -2.574 173.745 176.300 0.033 0.000 1.075 176 D CA -1.477 52.546 54.000 0.038 0.000 0.832 176 D CB 3.447 44.265 40.800 0.030 0.000 1.162 176 D HN 0.356 8.743 8.370 0.028 0.000 0.515 177 A N 3.717 126.566 122.820 0.047 0.000 2.587 177 A HA 0.871 nan 4.320 nan 0.000 0.293 177 A C -2.708 174.904 177.584 0.045 0.000 1.087 177 A CA -0.921 51.124 52.037 0.012 0.000 0.692 177 A CB 4.237 23.201 19.000 -0.061 0.000 1.291 177 A HN 0.822 9.017 8.150 0.075 0.000 0.407 178 V N -0.011 119.887 119.914 -0.025 0.000 2.435 178 V HA 0.361 nan 4.120 nan 0.000 0.290 178 V C -1.123 174.898 176.094 -0.123 0.000 1.030 178 V CA -1.027 61.239 62.300 -0.057 0.000 0.881 178 V CB 1.663 33.383 31.823 -0.171 0.000 0.983 178 V HN 0.553 8.607 8.190 -0.047 0.107 0.445 179 H N 6.295 125.272 119.070 -0.156 0.000 2.556 179 H HA 0.413 nan 4.556 nan 0.000 0.310 179 H C 0.679 175.911 175.328 -0.161 0.000 1.057 179 H CA -1.034 54.967 56.048 -0.078 0.000 1.264 179 H CB 1.165 30.917 29.762 -0.016 0.000 1.404 179 H HN 0.404 8.777 8.280 0.156 0.000 0.462 180 Y N 3.964 124.318 120.300 0.090 0.000 2.616 180 Y HA -0.202 nan 4.550 nan 0.000 0.296 180 Y C 1.639 177.575 175.900 0.060 0.000 1.154 180 Y CA 3.511 61.647 58.100 0.060 0.000 1.325 180 Y CB -0.574 37.906 38.460 0.034 0.000 1.007 180 Y HN 0.606 9.063 8.280 0.295 0.000 0.542 181 c N 0.084 118.801 118.600 0.196 0.000 2.422 181 c HA -0.327 nan 4.570 nan 0.000 0.279 181 c C 1.193 175.304 174.090 0.035 0.000 1.305 181 c CA 4.666 61.071 56.329 0.127 0.000 1.757 181 c CB -1.771 40.887 42.510 0.248 0.000 1.962 181 c HN 0.424 8.736 8.230 0.240 0.062 0.499 182 V N -1.048 118.896 119.914 0.049 0.000 2.672 182 V HA -0.180 nan 4.120 nan 0.000 0.242 182 V C 1.604 177.686 176.094 -0.019 0.000 1.059 182 V CA 3.681 65.981 62.300 0.001 0.000 1.081 182 V CB -0.138 31.675 31.823 -0.016 0.000 0.752 182 V HN -0.198 7.896 8.190 0.085 0.148 0.472 183 K N 0.045 120.416 120.400 -0.048 0.000 2.021 183 K HA -0.184 nan 4.320 nan 0.000 0.205 183 K C 1.335 177.958 176.600 0.038 0.000 1.047 183 K CA 3.040 59.293 56.287 -0.057 0.000 0.943 183 K CB 0.250 32.615 32.500 -0.225 0.000 0.725 183 K HN -0.084 8.123 8.250 -0.070 0.000 0.439 184 A N -2.609 120.292 122.820 0.135 0.000 2.168 184 A HA -0.091 nan 4.320 nan 0.000 0.215 184 A C -0.665 176.963 177.584 0.074 0.000 1.152 184 A CA 1.322 53.457 52.037 0.162 0.000 0.716 184 A CB 0.411 19.564 19.000 0.255 0.000 0.794 184 A HN -0.320 7.819 8.150 0.167 0.112 0.465 185 R N -5.700 114.820 120.500 0.034 0.000 2.826 185 R HA 0.032 nan 4.340 nan 0.000 0.269 185 R C -0.808 175.474 176.300 -0.030 0.000 1.031 185 R CA -0.420 55.677 56.100 -0.005 0.000 0.900 185 R CB 1.847 32.131 30.300 -0.026 0.000 1.318 185 R HN -0.874 7.364 8.270 0.030 0.051 0.447 186 G N 1.437 110.214 108.800 -0.039 0.000 2.565 186 G HA2 -0.359 nan 3.960 nan 0.000 0.295 186 G HA3 -0.359 nan 3.960 nan 0.000 0.295 186 G C 0.356 175.249 174.900 -0.011 0.000 1.165 186 G CA 1.084 46.165 45.100 -0.032 0.000 0.977 186 G HN 0.244 8.513 8.290 -0.035 0.000 0.546 187 I N 4.246 124.811 120.570 -0.008 0.000 2.830 187 I HA -0.189 nan 4.170 nan 0.000 0.263 187 I C -0.575 175.539 176.117 -0.005 0.000 1.230 187 I CA -0.238 61.060 61.300 -0.004 0.000 1.480 187 I CB 0.004 38.002 38.000 -0.004 0.000 1.095 187 I HN 0.070 8.273 8.210 -0.011 0.000 0.455 188 R N -1.801 118.696 120.500 -0.006 0.000 3.264 188 R HA -0.334 nan 4.340 nan 0.000 0.251 188 R C -1.239 175.057 176.300 -0.008 0.000 0.971 188 R CA 0.526 56.625 56.100 -0.001 0.000 0.658 188 R CB -2.637 27.668 30.300 0.007 0.000 1.095 188 R HN -0.510 7.718 8.270 -0.009 0.037 0.443 189 D N -0.408 119.981 120.400 -0.018 0.000 2.352 189 D HA 0.070 nan 4.640 nan 0.000 0.245 189 D C -0.107 176.173 176.300 -0.034 0.000 1.224 189 D CA -0.004 53.983 54.000 -0.022 0.000 0.879 189 D CB 0.539 41.324 40.800 -0.024 0.000 1.057 189 D HN -0.625 7.733 8.370 -0.020 0.000 0.491 190 A N 5.118 127.924 122.820 -0.024 0.000 2.209 190 A HA 0.023 nan 4.320 nan 0.000 0.212 190 A C 0.452 178.015 177.584 -0.034 0.000 1.158 190 A CA 1.862 53.883 52.037 -0.027 0.000 0.742 190 A CB 0.509 19.505 19.000 -0.007 0.000 0.790 190 A HN 0.369 8.510 8.150 -0.015 0.000 0.472 191 T N -7.276 107.260 114.554 -0.031 0.000 2.959 191 T HA 0.198 nan 4.350 nan 0.000 0.254 191 T C 0.598 175.282 174.700 -0.027 0.000 1.003 191 T CA -0.517 61.567 62.100 -0.027 0.000 0.950 191 T CB 0.712 69.569 68.868 -0.017 0.000 1.090 191 T HN -0.437 8.008 8.240 -0.028 -0.222 0.503 192 S N 4.108 119.790 115.700 -0.031 0.000 2.572 192 S HA -0.005 nan 4.470 nan 0.000 0.279 192 S C -0.758 173.830 174.600 -0.020 0.000 1.341 192 S CA 0.267 58.453 58.200 -0.024 0.000 1.043 192 S CB 0.889 64.073 63.200 -0.026 0.000 0.887 192 S HN -0.446 8.108 8.310 -0.034 -0.264 0.516 193 A N 2.163 124.982 122.820 -0.001 0.000 2.486 193 A HA 0.465 nan 4.320 nan 0.000 0.300 193 A C -1.159 176.446 177.584 0.034 0.000 1.048 193 A CA -0.352 51.699 52.037 0.024 0.000 0.696 193 A CB 2.433 21.445 19.000 0.020 0.000 1.278 193 A HN 0.087 8.235 8.150 -0.002 0.000 0.405 194 T N 4.075 118.672 114.554 0.072 0.000 2.867 194 T HA 0.305 nan 4.350 nan 0.000 0.282 194 T C -0.968 173.773 174.700 0.070 0.000 1.000 194 T CA -0.415 61.718 62.100 0.056 0.000 1.042 194 T CB 1.622 70.515 68.868 0.042 0.000 0.973 194 T HN 0.463 8.779 8.240 0.128 0.000 0.465 195 T N 6.046 120.629 114.554 0.048 0.000 2.841 195 T HA 0.667 nan 4.350 nan 0.000 0.285 195 T C -1.113 173.616 174.700 0.047 0.000 0.991 195 T CA -0.394 61.734 62.100 0.047 0.000 0.966 195 T CB 1.645 70.533 68.868 0.033 0.000 0.962 195 T HN 0.264 8.524 8.240 0.034 0.000 0.438 196 T N 1.919 116.506 114.554 0.055 0.000 2.893 196 T HA 0.577 nan 4.350 nan 0.000 0.293 196 T C -2.021 172.718 174.700 0.064 0.000 1.027 196 T CA -1.491 60.641 62.100 0.054 0.000 0.988 196 T CB 2.278 71.177 68.868 0.052 0.000 1.043 196 T HN 0.669 8.944 8.240 0.058 0.000 0.461 197 T N -2.726 111.870 114.554 0.070 0.000 2.909 197 T HA 0.786 nan 4.350 nan 0.000 0.299 197 T C -1.592 173.148 174.700 0.066 0.000 1.073 197 T CA -2.237 59.921 62.100 0.096 0.000 0.999 197 T CB 2.283 71.241 68.868 0.150 0.000 1.098 197 T HN -0.065 8.212 8.240 0.061 0.000 0.477 198 S N 1.436 117.162 115.700 0.042 0.000 2.614 198 S HA 0.357 nan 4.470 nan 0.000 0.288 198 S C -1.872 172.707 174.600 -0.035 0.000 1.137 198 S CA -0.881 57.321 58.200 0.004 0.000 0.992 198 S CB 1.881 65.069 63.200 -0.019 0.000 1.026 198 S HN 0.955 9.295 8.310 0.049 0.000 0.486 199 L N 3.426 124.641 121.223 -0.013 0.000 2.341 199 L HA 0.786 nan 4.340 nan 0.000 0.278 199 L C -1.077 175.799 176.870 0.011 0.000 1.005 199 L CA -0.982 53.842 54.840 -0.028 0.000 0.818 199 L CB 2.206 44.303 42.059 0.063 0.000 1.259 199 L HN 0.404 8.642 8.230 0.013 0.000 0.418 200 G N -0.374 108.440 108.800 0.024 0.000 2.537 200 G HA2 0.463 nan 3.960 nan 0.000 0.308 200 G HA3 0.463 nan 3.960 nan 0.000 0.308 200 G C -1.174 173.807 174.900 0.135 0.000 1.237 200 G CA -1.614 43.520 45.100 0.057 0.000 0.968 200 G HN 0.344 8.623 8.290 -0.020 0.000 0.481 201 G N 1.165 110.013 108.800 0.079 0.000 2.614 201 G HA2 -0.476 nan 3.960 nan 0.000 0.303 201 G HA3 -0.476 nan 3.960 nan 0.000 0.303 201 G C 1.244 176.158 174.900 0.022 0.000 1.270 201 G CA 0.985 46.118 45.100 0.056 0.000 0.988 201 G HN -0.092 8.229 8.290 0.051 0.000 0.551 202 L N 2.286 123.473 121.223 -0.059 0.000 2.129 202 L HA -0.425 nan 4.340 nan 0.000 0.212 202 L C 2.569 179.319 176.870 -0.200 0.000 1.087 202 L CA 2.758 57.493 54.840 -0.174 0.000 0.757 202 L CB -0.129 41.747 42.059 -0.304 0.000 0.896 202 L HN 0.191 8.798 8.230 -0.051 -0.408 0.434 203 F N -3.401 116.514 119.950 -0.058 0.000 2.546 203 F HA -0.362 nan 4.527 nan 0.000 0.298 203 F C 1.292 177.067 175.800 -0.042 0.000 1.120 203 F CA 3.255 61.215 58.000 -0.067 0.000 1.456 203 F CB -0.715 38.189 39.000 -0.161 0.000 1.088 203 F HN -0.506 7.799 8.300 0.055 0.028 0.572 204 K N -1.470 118.993 120.400 0.105 0.000 2.286 204 K HA -0.015 nan 4.320 nan 0.000 0.203 204 K C 2.207 178.812 176.600 0.008 0.000 1.078 204 K CA 1.830 58.151 56.287 0.058 0.000 0.957 204 K CB 0.885 33.416 32.500 0.051 0.000 1.018 204 K HN -0.160 7.963 8.250 0.081 0.176 0.484 205 S N 0.788 116.482 115.700 -0.010 0.000 2.335 205 S HA -0.208 nan 4.470 nan 0.000 0.216 205 S C 0.466 175.035 174.600 -0.052 0.000 1.032 205 S CA 2.972 61.154 58.200 -0.029 0.000 1.000 205 S CB 0.254 63.435 63.200 -0.033 0.000 0.928 205 S HN -0.077 8.232 8.310 -0.002 0.000 0.434 206 S N 2.653 118.307 115.700 -0.077 0.000 2.429 206 S HA -0.034 nan 4.470 nan 0.000 0.292 206 S C 0.431 174.962 174.600 -0.114 0.000 1.183 206 S CA -0.515 57.628 58.200 -0.094 0.000 1.088 206 S CB 0.103 63.232 63.200 -0.119 0.000 1.018 206 S HN -0.487 7.671 8.310 -0.088 0.099 0.511 207 Q N 9.343 129.068 119.800 -0.126 0.000 2.181 207 Q HA -0.389 nan 4.340 nan 0.000 0.205 207 Q C 1.407 177.272 176.000 -0.226 0.000 0.980 207 Q CA 3.519 59.179 55.803 -0.238 0.000 0.862 207 Q CB -0.187 28.444 28.738 -0.178 0.000 0.905 207 Q HN 0.777 8.992 8.270 -0.093 0.000 0.429 208 N N -0.855 117.789 118.700 -0.093 0.000 2.058 208 N HA -0.263 nan 4.740 nan 0.000 0.191 208 N C 2.046 177.545 175.510 -0.018 0.000 1.037 208 N CA 3.353 56.388 53.050 -0.025 0.000 0.848 208 N CB -0.259 38.213 38.487 -0.025 0.000 1.021 208 N HN -0.131 8.177 8.380 -0.082 0.022 0.422 209 T N 3.281 117.788 114.554 -0.078 0.000 2.777 209 T HA -0.281 nan 4.350 nan 0.000 0.266 209 T C 1.847 176.559 174.700 0.021 0.000 1.040 209 T CA 4.233 66.263 62.100 -0.117 0.000 1.141 209 T CB -0.455 68.217 68.868 -0.327 0.000 0.868 209 T HN -0.421 7.755 8.240 -0.107 0.000 0.444 210 R N 1.729 122.237 120.500 0.013 0.000 2.094 210 R HA -0.477 nan 4.340 nan 0.000 0.239 210 R C 1.917 178.370 176.300 0.255 0.000 1.137 210 R CA 3.826 60.014 56.100 0.147 0.000 0.943 210 R CB -0.072 30.199 30.300 -0.048 0.000 0.850 210 R HN 0.286 8.509 8.270 -0.078 0.000 0.433 211 H N -1.600 117.558 119.070 0.147 0.000 2.423 211 H HA -0.245 nan 4.556 nan 0.000 0.297 211 H C 2.740 178.135 175.328 0.112 0.000 1.075 211 H CA 2.638 58.752 56.048 0.109 0.000 1.342 211 H CB 0.017 29.816 29.762 0.062 0.000 1.395 211 H HN 0.036 8.273 8.280 -0.072 0.000 0.530 212 E N 0.085 120.432 120.200 0.245 0.000 2.110 212 E HA -0.404 nan 4.350 nan 0.000 0.193 212 E C 2.219 178.966 176.600 0.244 0.000 0.988 212 E CA 2.834 59.349 56.400 0.191 0.000 0.804 212 E CB -0.164 29.625 29.700 0.148 0.000 0.745 212 E HN -0.449 8.036 8.360 0.209 0.000 0.458 213 F N 0.959 121.033 119.950 0.206 0.000 2.074 213 F HA -0.288 nan 4.527 nan 0.000 0.293 213 F C 1.061 176.944 175.800 0.139 0.000 1.116 213 F CA 2.746 60.875 58.000 0.216 0.000 1.212 213 F CB 0.348 39.548 39.000 0.334 0.000 0.998 213 F HN -0.476 8.116 8.300 0.492 0.003 0.471 214 L N -2.307 118.896 121.223 -0.034 0.000 2.081 214 L HA -0.472 nan 4.340 nan 0.000 0.212 214 L C 2.177 178.956 176.870 -0.152 0.000 1.080 214 L CA 2.989 57.728 54.840 -0.168 0.000 0.754 214 L CB -0.531 41.584 42.059 0.094 0.000 0.893 214 L HN -0.099 8.322 8.230 0.319 0.000 0.433 215 R N -1.695 118.777 120.500 -0.047 0.000 2.120 215 R HA -0.223 nan 4.340 nan 0.000 0.234 215 R C 0.961 177.214 176.300 -0.079 0.000 1.123 215 R CA 2.327 58.397 56.100 -0.050 0.000 0.975 215 R CB 0.159 30.457 30.300 -0.003 0.000 0.866 215 R HN 0.182 8.360 8.270 0.036 0.114 0.446 216 A N -2.042 120.723 122.820 -0.093 0.000 2.072 216 A HA 0.002 nan 4.320 nan 0.000 0.216 216 A C -0.286 177.245 177.584 -0.089 0.000 1.156 216 A CA 0.911 52.916 52.037 -0.054 0.000 0.701 216 A CB 0.831 19.832 19.000 0.002 0.000 0.816 216 A HN -0.500 7.459 8.150 -0.099 0.132 0.458 217 V N -1.506 118.242 119.914 -0.276 0.000 2.788 217 V HA -0.243 nan 4.120 nan 0.000 0.307 217 V C 0.311 176.356 176.094 -0.082 0.000 1.069 217 V CA 0.994 63.136 62.300 -0.263 0.000 1.173 217 V CB -0.719 30.850 31.823 -0.424 0.000 0.925 217 V HN -0.559 7.263 8.190 -0.381 0.140 0.492 218 R N 5.775 126.273 120.500 -0.003 0.000 1.041 218 R HA -0.380 nan 4.340 nan 0.000 0.426 218 R C -1.920 174.474 176.300 0.156 0.000 1.363 218 R CA 0.433 56.563 56.100 0.051 0.000 1.277 218 R CB 0.042 30.337 30.300 -0.009 0.000 3.597 218 R HN 0.485 8.734 8.270 -0.035 0.000 0.505 219 H N 1.942 120.909 119.070 -0.172 0.000 3.766 219 H HA 0.307 nan 4.556 nan 0.000 0.346 219 H C -1.411 173.746 175.328 -0.285 0.000 1.689 219 H CA -1.420 54.457 56.048 -0.285 0.000 1.205 219 H CB 3.428 33.102 29.762 -0.148 0.000 1.575 219 H HN 0.335 8.679 8.280 0.106 0.000 0.704 220 H N -0.208 118.934 119.070 0.120 0.000 2.637 220 H HA 0.196 nan 4.556 nan 0.000 0.363 220 H C -0.894 174.467 175.328 0.055 0.000 1.131 220 H CA -0.794 55.287 56.048 0.055 0.000 1.183 220 H CB 2.347 32.119 29.762 0.017 0.000 1.637 220 H HN 0.080 8.410 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 0.177 0.000 0.667