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_L 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 -1.120 114.585 115.700 0.008 0.000 6.462 2 S HA 0.135 nan 4.470 nan 0.000 0.096 2 S C -1.125 173.484 174.600 0.014 0.000 1.299 2 S CA 0.232 58.439 58.200 0.012 0.000 1.233 2 S CB 0.744 63.947 63.200 0.005 0.000 1.853 2 S HN -0.345 7.969 8.310 0.006 0.000 0.591 3 L N 2.674 123.896 121.223 -0.001 0.000 2.325 3 L HA 0.283 nan 4.340 nan 0.000 0.278 3 L C -0.406 176.452 176.870 -0.020 0.000 1.023 3 L CA -0.416 54.418 54.840 -0.009 0.000 0.811 3 L CB 1.526 43.558 42.059 -0.045 0.000 1.249 3 L HN -0.072 8.152 8.230 -0.009 0.000 0.431 4 S N 2.355 118.045 115.700 -0.017 0.000 2.614 4 S HA 0.135 nan 4.470 nan 0.000 0.265 4 S C 0.700 175.268 174.600 -0.052 0.000 1.303 4 S CA -0.741 57.450 58.200 -0.016 0.000 1.000 4 S CB 1.518 64.729 63.200 0.019 0.000 0.935 4 S HN 0.106 8.413 8.310 -0.004 0.000 0.551 5 K N 2.511 122.889 120.400 -0.037 0.000 2.063 5 K HA -0.385 nan 4.320 nan 0.000 0.208 5 K C 2.307 178.857 176.600 -0.083 0.000 1.048 5 K CA 3.562 59.820 56.287 -0.049 0.000 0.928 5 K CB -0.246 32.238 32.500 -0.027 0.000 0.713 5 K HN 0.682 8.921 8.250 -0.018 0.000 0.442 6 E N -1.231 118.924 120.200 -0.075 0.000 2.031 6 E HA -0.290 nan 4.350 nan 0.000 0.193 6 E C 2.025 178.396 176.600 -0.381 0.000 0.994 6 E CA 3.061 59.391 56.400 -0.117 0.000 0.800 6 E CB -0.875 28.848 29.700 0.038 0.000 0.752 6 E HN 0.164 8.495 8.360 -0.034 0.009 0.447 7 A N -1.052 121.470 122.820 -0.496 0.000 1.917 7 A HA -0.320 nan 4.320 nan 0.000 0.219 7 A C 2.105 179.428 177.584 -0.435 0.000 1.182 7 A CA 2.978 54.584 52.037 -0.717 0.000 0.633 7 A CB -0.938 17.872 19.000 -0.316 0.000 0.819 7 A HN -0.425 7.563 8.150 -0.271 0.000 0.448 8 A N -1.314 121.349 122.820 -0.261 0.000 1.858 8 A HA -0.313 nan 4.320 nan 0.000 0.216 8 A C 1.961 179.449 177.584 -0.160 0.000 1.190 8 A CA 2.998 54.927 52.037 -0.180 0.000 0.617 8 A CB -0.818 18.115 19.000 -0.111 0.000 0.827 8 A HN -0.168 7.855 8.150 -0.212 0.000 0.443 9 L N -1.562 119.573 121.223 -0.146 0.000 1.971 9 L HA -0.529 nan 4.340 nan 0.000 0.215 9 L C 2.275 179.084 176.870 -0.101 0.000 1.072 9 L CA 3.443 58.219 54.840 -0.106 0.000 0.758 9 L CB -0.482 41.529 42.059 -0.080 0.000 0.889 9 L HN -0.006 8.136 8.230 -0.147 0.000 0.433 10 V N -1.501 118.338 119.914 -0.124 0.000 2.282 10 V HA -0.566 nan 4.120 nan 0.000 0.249 10 V C 1.999 178.113 176.094 0.033 0.000 1.057 10 V CA 4.603 66.897 62.300 -0.011 0.000 1.032 10 V CB -1.100 30.725 31.823 0.003 0.000 0.645 10 V HN 0.174 8.241 8.190 -0.206 0.000 0.447 11 H N -0.325 118.593 119.070 -0.252 0.000 2.319 11 H HA -0.440 nan 4.556 nan 0.000 0.299 11 H C 1.939 177.162 175.328 -0.175 0.000 1.092 11 H CA 3.748 59.566 56.048 -0.383 0.000 1.302 11 H CB -0.125 29.111 29.762 -0.878 0.000 1.373 11 H HN -0.053 8.101 8.280 -0.210 0.000 0.497 12 E N -0.849 119.177 120.200 -0.290 0.000 2.051 12 E HA -0.480 nan 4.350 nan 0.000 0.192 12 E C 2.302 178.793 176.600 -0.182 0.000 0.991 12 E CA 3.029 59.266 56.400 -0.272 0.000 0.799 12 E CB -0.147 29.460 29.700 -0.155 0.000 0.748 12 E HN 0.037 8.290 8.360 -0.178 0.000 0.449 13 A N -0.088 122.668 122.820 -0.107 0.000 1.892 13 A HA -0.291 nan 4.320 nan 0.000 0.218 13 A C 2.211 179.763 177.584 -0.053 0.000 1.188 13 A CA 3.237 55.237 52.037 -0.061 0.000 0.631 13 A CB -0.774 18.209 19.000 -0.028 0.000 0.822 13 A HN 0.183 8.275 8.150 -0.097 0.000 0.447 14 L N -2.399 118.806 121.223 -0.031 0.000 2.017 14 L HA -0.454 nan 4.340 nan 0.000 0.208 14 L C 2.367 179.211 176.870 -0.043 0.000 1.073 14 L CA 3.237 58.081 54.840 0.006 0.000 0.745 14 L CB -0.402 41.737 42.059 0.133 0.000 0.894 14 L HN -0.066 8.155 8.230 -0.014 0.000 0.432 15 V N -1.258 118.571 119.914 -0.142 0.000 2.332 15 V HA -0.427 nan 4.120 nan 0.000 0.248 15 V C 2.056 178.093 176.094 -0.095 0.000 1.055 15 V CA 3.304 65.513 62.300 -0.152 0.000 1.038 15 V CB -1.170 30.474 31.823 -0.298 0.000 0.651 15 V HN -0.020 8.030 8.190 -0.233 0.000 0.450 16 A N -0.223 122.540 122.820 -0.096 0.000 1.883 16 A HA -0.232 nan 4.320 nan 0.000 0.217 16 A C 1.572 179.131 177.584 -0.042 0.000 1.186 16 A CA 2.678 54.676 52.037 -0.064 0.000 0.624 16 A CB -0.095 18.868 19.000 -0.062 0.000 0.822 16 A HN 0.265 8.342 8.150 -0.121 0.000 0.444 17 R N -2.731 117.748 120.500 -0.036 0.000 2.280 17 R HA -0.011 nan 4.340 nan 0.000 0.207 17 R C 0.665 176.956 176.300 -0.015 0.000 1.043 17 R CA -0.468 55.618 56.100 -0.023 0.000 1.006 17 R CB 0.076 30.364 30.300 -0.021 0.000 0.885 17 R HN -0.146 8.098 8.270 -0.042 0.000 0.467 18 G N -2.602 106.188 108.800 -0.017 0.000 2.160 18 G HA2 -0.343 nan 3.960 nan 0.000 0.244 18 G HA3 -0.343 nan 3.960 nan 0.000 0.244 18 G C -0.213 174.693 174.900 0.010 0.000 1.022 18 G CA 0.500 45.598 45.100 -0.004 0.000 0.741 18 G HN -0.294 7.792 8.290 -0.028 0.188 0.508 19 L N -1.914 119.317 121.223 0.013 0.000 2.769 19 L HA 0.195 nan 4.340 nan 0.000 0.240 19 L C -0.706 176.204 176.870 0.066 0.000 1.163 19 L CA -0.871 53.985 54.840 0.026 0.000 0.962 19 L CB 0.189 42.250 42.059 0.004 0.000 1.258 19 L HN -0.111 8.098 8.230 0.004 0.024 0.513 20 E N -1.576 118.675 120.200 0.085 0.000 2.373 20 E HA -0.016 nan 4.350 nan 0.000 0.263 20 E C -0.127 176.554 176.600 0.135 0.000 1.073 20 E CA -0.350 56.146 56.400 0.160 0.000 0.894 20 E CB 1.296 31.099 29.700 0.171 0.000 1.008 20 E HN -0.557 7.767 8.360 0.054 0.069 0.420 21 T N 4.494 119.146 114.554 0.165 0.000 2.916 21 T HA 0.144 nan 4.350 nan 0.000 0.303 21 T C -1.812 172.939 174.700 0.084 0.000 1.025 21 T CA -0.403 61.758 62.100 0.102 0.000 1.142 21 T CB -0.235 68.679 68.868 0.078 0.000 0.947 21 T HN 0.242 8.622 8.240 0.233 0.000 0.544 22 P HA -0.074 nan 4.420 nan 0.000 0.257 22 P C -1.450 175.870 177.300 0.034 0.000 1.227 22 P CA 0.494 63.619 63.100 0.042 0.000 0.981 22 P CB -0.278 31.441 31.700 0.030 0.000 1.044 23 L N 2.676 123.929 121.223 0.051 0.000 2.323 23 L HA 0.336 nan 4.340 nan 0.000 0.265 23 L C -0.268 176.624 176.870 0.036 0.000 1.012 23 L CA -0.785 54.080 54.840 0.042 0.000 0.820 23 L CB 2.413 44.513 42.059 0.069 0.000 1.334 23 L HN -0.073 8.198 8.230 0.067 0.000 0.427 24 R N 2.193 122.705 120.500 0.021 0.000 2.637 24 R HA 0.435 nan 4.340 nan 0.000 0.291 24 R C -2.055 174.253 176.300 0.013 0.000 0.963 24 R CA -2.670 53.438 56.100 0.013 0.000 0.901 24 R CB 0.692 30.992 30.300 -0.001 0.000 1.160 24 R HN 0.175 8.453 8.270 0.015 0.000 0.457 25 P HA 0.098 nan 4.420 nan 0.000 0.268 25 P C -2.017 175.277 177.300 -0.009 0.000 1.205 25 P CA -1.030 62.074 63.100 0.006 0.000 0.771 25 P CB -0.075 31.625 31.700 0.000 0.000 0.858 26 P HA -0.042 nan 4.420 nan 0.000 0.257 26 P C -0.126 177.147 177.300 -0.046 0.000 1.189 26 P CA 0.068 63.166 63.100 -0.003 0.000 0.780 26 P CB 0.445 32.155 31.700 0.017 0.000 0.772 27 V N 3.819 123.691 119.914 -0.070 0.000 2.380 27 V HA -0.211 nan 4.120 nan 0.000 0.251 27 V C 0.620 176.443 176.094 -0.451 0.000 1.063 27 V CA 1.683 63.858 62.300 -0.209 0.000 1.055 27 V CB -0.351 31.395 31.823 -0.128 0.000 0.657 27 V HN 0.372 8.544 8.190 -0.031 0.000 0.455 28 H N -3.981 115.101 119.070 0.020 0.000 3.085 28 H HA 0.182 nan 4.556 nan 0.000 0.356 28 H C -1.342 173.999 175.328 0.023 0.000 1.178 28 H CA -1.248 54.812 56.048 0.020 0.000 1.214 28 H CB 2.338 32.112 29.762 0.021 0.000 1.881 28 H HN -0.499 7.779 8.280 0.033 0.022 0.538 29 E N 3.908 124.201 120.200 0.155 0.000 2.059 29 E HA -0.048 nan 4.350 nan 0.000 0.262 29 E C -0.731 175.920 176.600 0.085 0.000 1.230 29 E CA 0.481 56.937 56.400 0.093 0.000 0.951 29 E CB -0.480 29.262 29.700 0.069 0.000 1.038 29 E HN 0.214 8.678 8.360 0.173 0.000 0.425 30 M N 4.667 124.316 119.600 0.081 0.000 2.404 30 M HA 0.129 nan 4.480 nan 0.000 0.338 30 M C -0.369 175.964 176.300 0.056 0.000 1.150 30 M CA -0.740 54.600 55.300 0.067 0.000 1.016 30 M CB 2.098 34.743 32.600 0.076 0.000 1.672 30 M HN -0.348 7.990 8.290 0.081 0.000 0.448 31 D N 2.643 123.071 120.400 0.047 0.000 2.372 31 D HA 0.055 nan 4.640 nan 0.000 0.243 31 D C 0.577 176.907 176.300 0.049 0.000 1.121 31 D CA 0.490 54.516 54.000 0.042 0.000 0.898 31 D CB 0.883 41.704 40.800 0.035 0.000 1.202 31 D HN 0.150 8.546 8.370 0.043 0.000 0.428 32 N N 2.552 121.282 118.700 0.049 0.000 2.272 32 N HA -0.389 nan 4.740 nan 0.000 0.185 32 N C 1.761 177.306 175.510 0.058 0.000 1.014 32 N CA 3.286 56.370 53.050 0.057 0.000 0.870 32 N CB -0.222 38.297 38.487 0.054 0.000 0.975 32 N HN 0.572 8.978 8.380 0.045 0.000 0.433 33 E N -1.980 118.249 120.200 0.047 0.000 2.051 33 E HA -0.326 nan 4.350 nan 0.000 0.192 33 E C 2.282 178.913 176.600 0.052 0.000 0.991 33 E CA 3.888 60.314 56.400 0.044 0.000 0.799 33 E CB -0.455 29.264 29.700 0.031 0.000 0.748 33 E HN 0.623 8.981 8.360 0.042 0.027 0.449 34 T N -2.902 111.682 114.554 0.050 0.000 2.904 34 T HA -0.124 nan 4.350 nan 0.000 0.267 34 T C 2.108 176.849 174.700 0.068 0.000 1.059 34 T CA 3.265 65.397 62.100 0.052 0.000 1.137 34 T CB -0.668 68.226 68.868 0.044 0.000 0.879 34 T HN -0.364 7.812 8.240 0.046 0.092 0.467 35 R N 1.715 122.260 120.500 0.075 0.000 2.073 35 R HA -0.355 nan 4.340 nan 0.000 0.234 35 R C 2.158 178.520 176.300 0.102 0.000 1.134 35 R CA 3.812 59.967 56.100 0.092 0.000 0.952 35 R CB -0.162 30.194 30.300 0.093 0.000 0.850 35 R HN -0.186 8.125 8.270 0.069 0.000 0.433 36 K N -0.583 119.874 120.400 0.095 0.000 2.032 36 K HA -0.398 nan 4.320 nan 0.000 0.209 36 K C 2.487 179.145 176.600 0.095 0.000 1.048 36 K CA 3.475 59.820 56.287 0.097 0.000 0.927 36 K CB -0.302 32.251 32.500 0.089 0.000 0.712 36 K HN 0.214 8.516 8.250 0.086 0.000 0.441 37 S N -0.110 115.646 115.700 0.093 0.000 2.368 37 S HA -0.315 nan 4.470 nan 0.000 0.225 37 S C 2.289 176.923 174.600 0.057 0.000 1.030 37 S CA 3.189 61.441 58.200 0.088 0.000 0.999 37 S CB -0.277 62.970 63.200 0.079 0.000 0.844 37 S HN -0.369 7.993 8.310 0.086 0.000 0.459 38 L N 2.124 123.394 121.223 0.078 0.000 2.017 38 L HA -0.334 nan 4.340 nan 0.000 0.208 38 L C 2.187 179.168 176.870 0.185 0.000 1.073 38 L CA 2.992 57.894 54.840 0.103 0.000 0.745 38 L CB -0.332 41.813 42.059 0.142 0.000 0.894 38 L HN -0.218 8.061 8.230 0.083 0.000 0.432 39 I N -1.061 119.613 120.570 0.174 0.000 2.179 39 I HA -0.630 nan 4.170 nan 0.000 0.242 39 I C 1.670 177.839 176.117 0.087 0.000 1.088 39 I CA 4.149 65.555 61.300 0.177 0.000 1.357 39 I CB -0.520 37.567 38.000 0.144 0.000 1.051 39 I HN 0.216 8.511 8.210 0.142 0.000 0.409 40 A N -1.258 121.566 122.820 0.006 0.000 1.948 40 A HA -0.347 nan 4.320 nan 0.000 0.220 40 A C 2.090 179.600 177.584 -0.122 0.000 1.177 40 A CA 3.469 55.438 52.037 -0.113 0.000 0.636 40 A CB -1.093 17.789 19.000 -0.198 0.000 0.815 40 A HN 0.526 8.694 8.150 0.031 0.000 0.449 41 G N -2.025 106.722 108.800 -0.087 0.000 2.433 41 G HA2 -0.367 nan 3.960 nan 0.000 0.216 41 G HA3 -0.367 nan 3.960 nan 0.000 0.216 41 G C 1.423 176.239 174.900 -0.139 0.000 1.186 41 G CA 2.113 47.130 45.100 -0.139 0.000 0.779 41 G HN -0.058 8.117 8.290 -0.046 0.087 0.543 42 H N 2.679 121.733 119.070 -0.026 0.000 2.387 42 H HA -0.205 nan 4.556 nan 0.000 0.299 42 H C 2.584 177.898 175.328 -0.023 0.000 1.090 42 H CA 3.837 59.877 56.048 -0.013 0.000 1.332 42 H CB -0.033 29.734 29.762 0.008 0.000 1.386 42 H HN -0.330 7.951 8.280 0.003 0.000 0.516 43 M N -1.091 118.552 119.600 0.073 0.000 2.117 43 M HA -0.283 nan 4.480 nan 0.000 0.262 43 M C 2.323 178.610 176.300 -0.022 0.000 1.065 43 M CA 2.101 57.405 55.300 0.008 0.000 1.114 43 M CB -1.427 31.140 32.600 -0.055 0.000 1.361 43 M HN 0.361 8.690 8.290 0.074 0.005 0.408 44 T N 2.699 117.218 114.554 -0.058 0.000 2.665 44 T HA -0.390 nan 4.350 nan 0.000 0.268 44 T C 2.277 176.955 174.700 -0.037 0.000 1.035 44 T CA 5.298 67.358 62.100 -0.066 0.000 1.151 44 T CB -0.783 68.029 68.868 -0.093 0.000 0.862 44 T HN 0.241 8.365 8.240 -0.078 0.069 0.438 45 E N 0.951 121.134 120.200 -0.029 0.000 2.051 45 E HA -0.285 nan 4.350 nan 0.000 0.192 45 E C 2.317 178.921 176.600 0.007 0.000 0.991 45 E CA 2.762 59.154 56.400 -0.012 0.000 0.799 45 E CB -0.725 28.970 29.700 -0.007 0.000 0.748 45 E HN -0.426 7.910 8.360 -0.040 0.001 0.449 46 I N 0.386 120.970 120.570 0.022 0.000 2.226 46 I HA -0.546 nan 4.170 nan 0.000 0.245 46 I C 2.254 178.379 176.117 0.014 0.000 1.100 46 I CA 3.805 65.120 61.300 0.026 0.000 1.374 46 I CB -0.149 37.874 38.000 0.038 0.000 1.057 46 I HN -0.054 8.107 8.210 0.031 0.068 0.413 47 M N -1.731 117.871 119.600 0.003 0.000 2.117 47 M HA -0.517 nan 4.480 nan 0.000 0.262 47 M C 2.385 178.684 176.300 -0.002 0.000 1.065 47 M CA 4.248 59.548 55.300 -0.001 0.000 1.114 47 M CB -0.340 32.253 32.600 -0.013 0.000 1.361 47 M HN 0.069 8.358 8.290 -0.001 0.000 0.408 48 Q N -0.594 119.203 119.800 -0.006 0.000 2.084 48 Q HA -0.266 nan 4.340 nan 0.000 0.202 48 Q C 3.262 179.262 176.000 0.000 0.000 0.978 48 Q CA 2.955 58.755 55.803 -0.005 0.000 0.844 48 Q CB -0.064 28.668 28.738 -0.010 0.000 0.898 48 Q HN -0.234 8.031 8.270 -0.009 0.000 0.426 49 L N -0.540 120.686 121.223 0.004 0.000 2.265 49 L HA -0.289 nan 4.340 nan 0.000 0.215 49 L C 1.450 178.325 176.870 0.008 0.000 1.117 49 L CA 2.768 57.612 54.840 0.007 0.000 0.782 49 L CB -0.110 41.956 42.059 0.012 0.000 0.914 49 L HN 0.064 8.229 8.230 0.005 0.068 0.441 50 L N -2.917 118.312 121.223 0.009 0.000 2.591 50 L HA -0.094 nan 4.340 nan 0.000 0.228 50 L C -0.176 176.698 176.870 0.007 0.000 1.133 50 L CA 0.406 55.252 54.840 0.010 0.000 0.880 50 L CB 0.281 42.347 42.059 0.013 0.000 1.033 50 L HN -0.362 7.720 8.230 0.008 0.153 0.450 51 N N -4.474 114.228 118.700 0.004 0.000 2.818 51 N HA -0.376 nan 4.740 nan 0.000 0.250 51 N C -0.585 174.926 175.510 0.001 0.000 1.108 51 N CA 1.321 54.372 53.050 0.002 0.000 0.745 51 N CB -1.919 36.570 38.487 0.003 0.000 1.104 51 N HN -0.163 8.001 8.380 0.004 0.218 0.557 52 L N -0.291 120.932 121.223 0.000 0.000 2.331 52 L HA 0.058 nan 4.340 nan 0.000 0.278 52 L C 0.015 176.884 176.870 -0.003 0.000 1.106 52 L CA -0.195 54.644 54.840 -0.001 0.000 0.824 52 L CB 0.493 42.551 42.059 -0.002 0.000 1.142 52 L HN -0.568 7.662 8.230 0.000 0.000 0.443 53 D N 3.898 124.297 120.400 -0.002 0.000 2.416 53 D HA -0.020 nan 4.640 nan 0.000 0.240 53 D C 0.805 177.103 176.300 -0.004 0.000 1.250 53 D CA -0.739 53.260 54.000 -0.003 0.000 0.967 53 D CB -0.524 40.275 40.800 -0.002 0.000 1.059 53 D HN 0.312 8.682 8.370 -0.001 0.000 0.512 54 L N 4.697 125.916 121.223 -0.006 0.000 2.642 54 L HA -0.206 nan 4.340 nan 0.000 0.236 54 L C 0.392 177.261 176.870 -0.003 0.000 1.169 54 L CA 1.464 56.299 54.840 -0.008 0.000 0.851 54 L CB -0.763 41.287 42.059 -0.015 0.000 0.968 54 L HN -0.078 8.147 8.230 -0.007 0.000 0.453 55 A N -1.857 120.962 122.820 -0.002 0.000 2.123 55 A HA -0.055 nan 4.320 nan 0.000 0.214 55 A C 0.328 177.912 177.584 0.001 0.000 1.152 55 A CA 0.056 52.093 52.037 0.000 0.000 0.728 55 A CB 0.548 19.548 19.000 -0.000 0.000 0.814 55 A HN -0.598 7.701 8.150 -0.003 -0.151 0.464 56 D N 0.083 120.483 120.400 0.000 0.000 2.417 56 D HA -0.131 nan 4.640 nan 0.000 0.250 56 D C 1.138 177.439 176.300 0.002 0.000 1.166 56 D CA 0.677 54.677 54.000 0.001 0.000 0.881 56 D CB 1.565 42.365 40.800 -0.000 0.000 1.164 56 D HN -0.628 7.705 8.370 -0.001 0.037 0.467 57 D N 6.582 126.983 120.400 0.002 0.000 2.149 57 D HA -0.411 nan 4.640 nan 0.000 0.194 57 D C 1.768 178.070 176.300 0.003 0.000 1.001 57 D CA 3.603 57.605 54.000 0.003 0.000 0.849 57 D CB -0.426 40.375 40.800 0.001 0.000 0.939 57 D HN 0.456 8.827 8.370 0.001 0.000 0.449 58 S N -0.551 115.149 115.700 0.001 0.000 2.383 58 S HA -0.167 nan 4.470 nan 0.000 0.227 58 S C 1.802 176.402 174.600 0.000 0.000 1.026 58 S CA 2.707 60.907 58.200 -0.000 0.000 0.981 58 S CB 0.003 63.202 63.200 -0.002 0.000 0.818 58 S HN -0.592 7.831 8.310 0.000 -0.112 0.472 59 L N 0.230 121.453 121.223 0.000 0.000 2.416 59 L HA -0.079 nan 4.340 nan 0.000 0.216 59 L C 2.384 179.255 176.870 0.000 0.000 1.098 59 L CA 1.178 56.017 54.840 -0.002 0.000 0.840 59 L CB -0.046 42.011 42.059 -0.004 0.000 0.981 59 L HN -0.531 7.734 8.230 0.000 -0.035 0.462 60 M N 1.366 120.970 119.600 0.007 0.000 2.151 60 M HA -0.515 nan 4.480 nan 0.000 0.256 60 M C 1.183 177.507 176.300 0.041 0.000 1.072 60 M CA 4.012 59.323 55.300 0.018 0.000 1.090 60 M CB 0.021 32.634 32.600 0.022 0.000 1.294 60 M HN 0.184 8.478 8.290 0.006 0.000 0.415 61 E N -5.201 115.030 120.200 0.052 0.000 2.502 61 E HA -0.020 nan 4.350 nan 0.000 0.194 61 E C 1.548 178.187 176.600 0.066 0.000 1.062 61 E CA 0.849 57.309 56.400 0.100 0.000 0.867 61 E CB -0.072 29.669 29.700 0.069 0.000 0.888 61 E HN 0.198 8.578 8.360 0.033 0.000 0.510 62 T N 3.148 117.709 114.554 0.011 0.000 2.635 62 T HA -0.172 nan 4.350 nan 0.000 0.267 62 T C -0.639 174.027 174.700 -0.056 0.000 1.040 62 T CA 6.591 68.679 62.100 -0.020 0.000 1.156 62 T CB -2.367 66.485 68.868 -0.026 0.000 0.863 62 T HN -0.282 7.798 8.240 0.006 0.163 0.430 63 P HA -0.239 nan 4.420 nan 0.000 0.216 63 P C 1.874 179.060 177.300 -0.189 0.000 1.150 63 P CA 3.633 66.628 63.100 -0.176 0.000 0.843 63 P CB -0.247 31.308 31.700 -0.242 0.000 0.787 64 H N -2.082 116.959 119.070 -0.048 0.000 2.333 64 H HA -0.148 nan 4.556 nan 0.000 0.302 64 H C 2.554 177.848 175.328 -0.057 0.000 1.075 64 H CA 4.105 60.127 56.048 -0.043 0.000 1.348 64 H CB -0.005 29.740 29.762 -0.028 0.000 1.393 64 H HN -0.613 7.588 8.280 -0.097 0.021 0.509 65 R N -0.074 120.466 120.500 0.066 0.000 2.091 65 R HA -0.403 nan 4.340 nan 0.000 0.238 65 R C 2.583 178.847 176.300 -0.060 0.000 1.136 65 R CA 3.856 59.958 56.100 0.003 0.000 0.959 65 R CB -0.258 30.038 30.300 -0.006 0.000 0.856 65 R HN -0.071 8.248 8.270 0.081 0.000 0.437 66 I N -0.842 119.652 120.570 -0.126 0.000 2.202 66 I HA -0.475 nan 4.170 nan 0.000 0.242 66 I C 1.414 177.296 176.117 -0.392 0.000 1.091 66 I CA 3.729 64.854 61.300 -0.293 0.000 1.368 66 I CB -0.312 37.479 38.000 -0.348 0.000 1.058 66 I HN 0.358 8.503 8.210 -0.102 0.005 0.410 67 A N -0.631 122.050 122.820 -0.231 0.000 1.883 67 A HA -0.411 nan 4.320 nan 0.000 0.217 67 A C 1.568 179.156 177.584 0.006 0.000 1.186 67 A CA 3.494 55.467 52.037 -0.105 0.000 0.624 67 A CB -1.058 17.933 19.000 -0.014 0.000 0.822 67 A HN -0.264 7.784 8.150 -0.171 0.000 0.444 68 K N -1.294 119.112 120.400 0.011 0.000 2.057 68 K HA -0.333 nan 4.320 nan 0.000 0.207 68 K C 1.974 178.595 176.600 0.035 0.000 1.049 68 K CA 3.038 59.345 56.287 0.034 0.000 0.931 68 K CB -0.036 32.477 32.500 0.022 0.000 0.714 68 K HN -0.153 8.099 8.250 0.003 0.000 0.440 69 M N 0.089 119.693 119.600 0.006 0.000 2.080 69 M HA -0.476 nan 4.480 nan 0.000 0.260 69 M C 2.194 178.549 176.300 0.091 0.000 1.068 69 M CA 3.750 59.059 55.300 0.014 0.000 1.109 69 M CB 0.039 32.634 32.600 -0.009 0.000 1.342 69 M HN -0.217 8.055 8.290 -0.030 0.000 0.405 70 Y N -2.590 117.673 120.300 -0.062 0.000 2.070 70 Y HA -0.398 nan 4.550 nan 0.000 0.279 70 Y C 2.786 178.751 175.900 0.108 0.000 1.134 70 Y CA 1.702 59.812 58.100 0.017 0.000 1.113 70 Y CB -1.144 37.467 38.460 0.253 0.000 0.981 70 Y HN -0.135 8.254 8.280 0.183 0.000 0.487 71 V N -1.127 118.962 119.914 0.292 0.000 2.295 71 V HA -0.404 nan 4.120 nan 0.000 0.246 71 V C 1.919 178.074 176.094 0.102 0.000 1.049 71 V CA 3.550 65.960 62.300 0.183 0.000 1.024 71 V CB -0.708 31.202 31.823 0.145 0.000 0.648 71 V HN -0.283 8.082 8.190 0.292 0.000 0.447 72 D N -4.208 116.233 120.400 0.069 0.000 2.240 72 D HA 0.058 nan 4.640 nan 0.000 0.206 72 D C 1.029 177.327 176.300 -0.003 0.000 0.963 72 D CA 2.280 56.298 54.000 0.030 0.000 0.863 72 D CB 0.559 41.372 40.800 0.022 0.000 0.973 72 D HN 0.228 8.539 8.370 0.077 0.106 0.501 73 E N -0.910 119.275 120.200 -0.026 0.000 2.587 73 E HA 0.133 nan 4.350 nan 0.000 0.260 73 E C 2.478 178.987 176.600 -0.151 0.000 0.928 73 E CA 0.822 57.176 56.400 -0.076 0.000 1.084 73 E CB 1.216 30.871 29.700 -0.075 0.000 2.100 73 E HN -0.525 7.728 8.360 -0.005 0.104 0.551 74 I N -2.449 117.963 120.570 -0.263 0.000 2.479 74 I HA -0.362 nan 4.170 nan 0.000 0.258 74 I C 0.350 176.160 176.117 -0.512 0.000 1.165 74 I CA 3.067 64.090 61.300 -0.462 0.000 1.422 74 I CB 0.137 37.728 38.000 -0.681 0.000 1.087 74 I HN -0.381 7.691 8.210 -0.230 0.000 0.441 75 F N -3.896 115.961 119.950 -0.156 0.000 2.698 75 F HA 0.379 nan 4.527 nan 0.000 0.304 75 F C 0.866 176.556 175.800 -0.184 0.000 1.108 75 F CA -2.848 55.028 58.000 -0.206 0.000 1.263 75 F CB -0.363 38.508 39.000 -0.214 0.000 1.013 75 F HN -0.666 7.472 8.300 -0.224 0.028 0.532 76 S N 2.719 118.395 115.700 -0.039 0.000 2.442 76 S HA -0.252 nan 4.470 nan 0.000 0.236 76 S C 2.547 177.027 174.600 -0.201 0.000 1.007 76 S CA 3.306 61.465 58.200 -0.068 0.000 0.965 76 S CB -0.463 62.708 63.200 -0.049 0.000 0.773 76 S HN 0.435 8.538 8.310 -0.081 0.158 0.504 77 G N 2.104 110.659 108.800 -0.408 0.000 2.498 77 G HA2 -0.199 nan 3.960 nan 0.000 0.219 77 G HA3 -0.199 nan 3.960 nan 0.000 0.219 77 G C 0.113 174.482 174.900 -0.885 0.000 1.119 77 G CA 1.575 46.059 45.100 -1.027 0.000 0.766 77 G HN 0.157 8.226 8.290 -0.311 0.034 0.552 78 L N -2.190 118.793 121.223 -0.401 0.000 2.362 78 L HA -0.230 nan 4.340 nan 0.000 0.219 78 L C -0.161 176.616 176.870 -0.154 0.000 1.134 78 L CA 0.993 55.686 54.840 -0.246 0.000 0.807 78 L CB -0.038 41.948 42.059 -0.121 0.000 0.927 78 L HN -0.745 7.280 8.230 -0.267 0.045 0.447 79 D N -1.514 118.814 120.400 -0.119 0.000 2.427 79 D HA 0.160 nan 4.640 nan 0.000 0.226 79 D C -0.139 176.236 176.300 0.124 0.000 1.076 79 D CA -1.956 52.061 54.000 0.029 0.000 0.849 79 D CB 0.336 41.164 40.800 0.047 0.000 1.052 79 D HN -0.594 7.518 8.370 -0.164 0.159 0.515 80 Y N 5.249 125.644 120.300 0.159 0.000 2.651 80 Y HA -0.377 nan 4.550 nan 0.000 0.293 80 Y C 1.057 177.026 175.900 0.115 0.000 1.151 80 Y CA 2.316 60.534 58.100 0.196 0.000 1.362 80 Y CB -0.721 37.733 38.460 -0.010 0.000 0.973 80 Y HN 0.495 8.997 8.280 0.370 0.000 0.561 81 A N -0.422 122.520 122.820 0.202 0.000 2.119 81 A HA -0.185 nan 4.320 nan 0.000 0.217 81 A C 0.895 178.552 177.584 0.121 0.000 1.153 81 A CA 2.139 54.252 52.037 0.128 0.000 0.692 81 A CB -0.856 18.198 19.000 0.089 0.000 0.799 81 A HN -0.346 8.104 8.150 0.184 -0.190 0.458 82 N N -2.624 116.177 118.700 0.169 0.000 2.280 82 N HA 0.035 nan 4.740 nan 0.000 0.192 82 N C -0.710 174.843 175.510 0.072 0.000 1.109 82 N CA -0.249 52.891 53.050 0.149 0.000 0.855 82 N CB 1.113 39.711 38.487 0.186 0.000 0.974 82 N HN -0.308 8.054 8.380 0.229 0.155 0.482 83 F N 3.357 123.156 119.950 -0.251 0.000 2.578 83 F HA -0.096 nan 4.527 nan 0.000 0.376 83 F C -1.769 173.825 175.800 -0.344 0.000 1.085 83 F CA -1.442 56.133 58.000 -0.707 0.000 1.260 83 F CB 1.065 39.716 39.000 -0.582 0.000 1.095 83 F HN -0.585 7.622 8.300 0.153 0.185 0.573 84 P HA 0.017 nan 4.420 nan 0.000 0.270 84 P C -1.972 175.231 177.300 -0.162 0.000 1.223 84 P CA -0.579 62.299 63.100 -0.370 0.000 0.785 84 P CB 0.766 32.202 31.700 -0.440 0.000 0.923 85 K N -0.407 119.948 120.400 -0.074 0.000 2.312 85 K HA 0.075 nan 4.320 nan 0.000 0.287 85 K C -0.591 176.000 176.600 -0.016 0.000 1.062 85 K CA -0.421 55.863 56.287 -0.005 0.000 0.934 85 K CB 0.620 33.117 32.500 -0.005 0.000 1.027 85 K HN 0.157 8.356 8.250 -0.085 0.000 0.478 86 I N 3.879 124.466 120.570 0.028 0.000 2.342 86 I HA 0.057 nan 4.170 nan 0.000 0.291 86 I C -0.779 175.347 176.117 0.014 0.000 1.010 86 I CA -0.729 60.582 61.300 0.019 0.000 1.308 86 I CB 1.071 39.111 38.000 0.067 0.000 1.400 86 I HN 0.330 8.582 8.210 0.069 0.000 0.488 87 T N 5.933 120.488 114.554 0.002 0.000 2.786 87 T HA 0.362 nan 4.350 nan 0.000 0.283 87 T C -1.458 173.247 174.700 0.009 0.000 0.992 87 T CA -1.213 60.891 62.100 0.006 0.000 0.954 87 T CB 0.882 69.752 68.868 0.003 0.000 0.934 87 T HN 0.192 8.428 8.240 -0.008 0.000 0.440 88 L N 4.641 125.873 121.223 0.015 0.000 2.365 88 L HA 0.929 nan 4.340 nan 0.000 0.273 88 L C -0.574 176.311 176.870 0.026 0.000 1.000 88 L CA -1.077 53.776 54.840 0.021 0.000 0.819 88 L CB 2.224 44.296 42.059 0.020 0.000 1.284 88 L HN 0.235 8.474 8.230 0.016 0.000 0.418 89 I N -1.302 119.289 120.570 0.035 0.000 2.648 89 I HA 0.462 nan 4.170 nan 0.000 0.304 89 I C -1.142 174.998 176.117 0.038 0.000 1.009 89 I CA -2.013 59.307 61.300 0.033 0.000 1.114 89 I CB 3.426 41.446 38.000 0.033 0.000 1.293 89 I HN 0.802 9.038 8.210 0.044 0.000 0.449 90 E N 3.361 123.580 120.200 0.031 0.000 2.415 90 E HA -0.213 nan 4.350 nan 0.000 0.263 90 E C -0.124 176.497 176.600 0.035 0.000 0.995 90 E CA 0.356 56.774 56.400 0.031 0.000 0.915 90 E CB 0.682 30.396 29.700 0.023 0.000 0.951 90 E HN 0.385 8.761 8.360 0.026 0.000 0.449 91 N N 8.246 126.970 118.700 0.039 0.000 3.127 91 N HA -0.075 nan 4.740 nan 0.000 0.317 91 N C 0.537 176.062 175.510 0.025 0.000 1.242 91 N CA -1.000 52.072 53.050 0.038 0.000 1.203 91 N CB -1.232 37.281 38.487 0.044 0.000 1.462 91 N HN 0.388 8.792 8.380 0.041 0.000 0.546 92 K N 2.241 122.654 120.400 0.022 0.000 2.217 92 K HA -0.223 nan 4.320 nan 0.000 0.202 92 K C 0.802 177.409 176.600 0.013 0.000 1.051 92 K CA 2.770 59.066 56.287 0.016 0.000 0.952 92 K CB -0.143 32.365 32.500 0.015 0.000 0.736 92 K HN 0.211 8.408 8.250 0.024 0.067 0.453 93 M N -3.692 115.916 119.600 0.014 0.000 2.549 93 M HA -0.118 nan 4.480 nan 0.000 0.260 93 M C -0.577 175.726 176.300 0.005 0.000 1.076 93 M CA 0.089 55.394 55.300 0.009 0.000 1.090 93 M CB -0.359 32.247 32.600 0.010 0.000 1.418 93 M HN -0.558 7.710 8.290 0.018 0.033 0.486 94 K N -3.870 116.534 120.400 0.007 0.000 3.257 94 K HA -0.400 nan 4.320 nan 0.000 0.270 94 K C -0.618 175.979 176.600 -0.004 0.000 0.984 94 K CA 0.025 56.314 56.287 0.003 0.000 0.739 94 K CB -2.636 29.865 32.500 0.002 0.000 1.351 94 K HN -0.509 7.619 8.250 0.011 0.128 0.463 95 V N -0.460 119.450 119.914 -0.008 0.000 2.470 95 V HA -0.097 nan 4.120 nan 0.000 0.276 95 V C -0.139 175.936 176.094 -0.031 0.000 1.040 95 V CA 1.216 63.502 62.300 -0.024 0.000 1.008 95 V CB 0.022 31.822 31.823 -0.038 0.000 0.990 95 V HN -0.284 8.233 8.190 -0.001 -0.327 0.477 96 D N 3.844 124.224 120.400 -0.034 0.000 2.469 96 D HA 0.001 nan 4.640 nan 0.000 0.213 96 D C -0.322 175.947 176.300 -0.051 0.000 1.135 96 D CA 0.083 54.061 54.000 -0.037 0.000 0.834 96 D CB 0.789 41.572 40.800 -0.028 0.000 1.009 96 D HN 0.338 8.689 8.370 -0.031 0.000 0.507 97 E N 0.328 120.496 120.200 -0.053 0.000 2.222 97 E HA 0.110 nan 4.350 nan 0.000 0.272 97 E C -0.827 175.732 176.600 -0.068 0.000 0.982 97 E CA -1.243 55.127 56.400 -0.050 0.000 0.842 97 E CB 1.347 31.029 29.700 -0.030 0.000 1.144 97 E HN -0.355 7.974 8.360 -0.051 0.000 0.397 98 M N -1.567 118.015 119.600 -0.030 0.000 2.248 98 M HA 0.174 nan 4.480 nan 0.000 0.337 98 M C -0.493 175.777 176.300 -0.050 0.000 1.121 98 M CA 0.576 55.873 55.300 -0.005 0.000 1.155 98 M CB 0.748 33.481 32.600 0.221 0.000 1.514 98 M HN -0.036 8.246 8.290 -0.014 0.000 0.452 99 V N 4.055 123.861 119.914 -0.180 0.000 2.398 99 V HA 0.308 nan 4.120 nan 0.000 0.286 99 V C -1.016 175.089 176.094 0.018 0.000 1.026 99 V CA -0.552 61.672 62.300 -0.127 0.000 0.868 99 V CB 1.072 32.732 31.823 -0.272 0.000 0.982 99 V HN 0.715 8.700 8.190 -0.342 0.000 0.443 100 T N 7.935 122.537 114.554 0.080 0.000 2.792 100 T HA 0.508 nan 4.350 nan 0.000 0.280 100 T C -0.963 173.794 174.700 0.095 0.000 0.990 100 T CA -0.764 61.413 62.100 0.129 0.000 0.960 100 T CB 1.158 70.113 68.868 0.145 0.000 0.939 100 T HN 0.202 8.477 8.240 0.058 0.000 0.439 101 V N 8.433 128.408 119.914 0.103 0.000 2.334 101 V HA 0.400 nan 4.120 nan 0.000 0.281 101 V C -1.517 174.595 176.094 0.031 0.000 1.016 101 V CA -1.073 61.263 62.300 0.060 0.000 0.832 101 V CB 0.863 32.728 31.823 0.071 0.000 0.999 101 V HN 1.136 9.406 8.190 0.133 0.000 0.439 102 R N 4.689 125.173 120.500 -0.027 0.000 2.758 102 R HA 0.477 nan 4.340 nan 0.000 0.265 102 R C -0.402 175.839 176.300 -0.098 0.000 1.016 102 R CA -1.293 54.756 56.100 -0.084 0.000 1.040 102 R CB 1.707 31.884 30.300 -0.205 0.000 1.152 102 R HN 0.294 8.542 8.270 -0.037 0.000 0.503 103 D N -2.658 117.681 120.400 -0.102 0.000 2.708 103 D HA -0.373 nan 4.640 nan 0.000 0.236 103 D C -0.312 175.965 176.300 -0.037 0.000 1.146 103 D CA 1.493 55.449 54.000 -0.073 0.000 0.662 103 D CB -1.584 39.154 40.800 -0.104 0.000 1.059 103 D HN 0.205 8.515 8.370 -0.100 0.000 0.428 104 I N -0.608 119.950 120.570 -0.020 0.000 2.533 104 I HA -0.087 nan 4.170 nan 0.000 0.284 104 I C 0.253 176.367 176.117 -0.006 0.000 1.109 104 I CA 0.545 61.840 61.300 -0.009 0.000 1.412 104 I CB 0.465 38.467 38.000 0.004 0.000 1.396 104 I HN -0.076 8.124 8.210 -0.016 0.000 0.543 105 T N 9.111 123.660 114.554 -0.008 0.000 2.888 105 T HA 0.119 nan 4.350 nan 0.000 0.301 105 T C -0.909 173.787 174.700 -0.007 0.000 1.001 105 T CA 0.801 62.896 62.100 -0.007 0.000 1.147 105 T CB -0.307 68.555 68.868 -0.010 0.000 0.931 105 T HN 0.311 8.545 8.240 -0.010 0.000 0.541 106 L N 7.526 128.744 121.223 -0.008 0.000 2.438 106 L HA 0.524 nan 4.340 nan 0.000 0.270 106 L C -2.395 174.461 176.870 -0.023 0.000 0.972 106 L CA -0.306 54.527 54.840 -0.012 0.000 0.831 106 L CB 3.907 45.963 42.059 -0.005 0.000 1.273 106 L HN 0.542 8.769 8.230 -0.006 0.000 0.405 107 T N 1.435 115.968 114.554 -0.035 0.000 2.881 107 T HA 0.548 nan 4.350 nan 0.000 0.291 107 T C -1.524 173.136 174.700 -0.068 0.000 0.990 107 T CA -1.540 60.531 62.100 -0.048 0.000 0.976 107 T CB 0.895 69.731 68.868 -0.053 0.000 0.970 107 T HN 0.134 8.352 8.240 -0.036 0.000 0.438 108 S N 2.893 118.548 115.700 -0.074 0.000 2.851 108 S HA 0.651 nan 4.470 nan 0.000 0.317 108 S C -1.848 172.699 174.600 -0.088 0.000 1.144 108 S CA -2.127 56.024 58.200 -0.082 0.000 0.862 108 S CB 1.809 64.971 63.200 -0.063 0.000 1.259 108 S HN 0.728 8.887 8.310 -0.071 0.109 0.564 109 T N 2.593 117.102 114.554 -0.076 0.000 2.879 109 T HA 0.573 nan 4.350 nan 0.000 0.290 109 T C -1.025 173.662 174.700 -0.022 0.000 0.993 109 T CA -0.128 61.934 62.100 -0.063 0.000 0.975 109 T CB 1.927 70.723 68.868 -0.120 0.000 0.981 109 T HN -0.075 8.128 8.240 -0.063 0.000 0.439 110 c N 6.137 124.769 118.600 0.054 0.000 2.610 110 c HA 0.388 nan 4.570 nan 0.000 0.382 110 c C 1.543 175.724 174.090 0.152 0.000 1.287 110 c CA -2.298 54.091 56.329 0.101 0.000 1.640 110 c CB -1.512 41.127 42.510 0.214 0.000 2.335 110 c HN 0.972 9.248 8.230 0.076 0.000 0.577 111 E N 6.241 126.490 120.200 0.083 0.000 2.393 111 E HA -0.478 nan 4.350 nan 0.000 0.201 111 E C 0.259 177.083 176.600 0.372 0.000 1.025 111 E CA 2.497 59.048 56.400 0.252 0.000 0.856 111 E CB -0.438 29.344 29.700 0.137 0.000 0.771 111 E HN 0.505 8.861 8.360 -0.006 0.000 0.526 112 H N -2.879 116.279 119.070 0.147 0.000 2.512 112 H HA -0.017 nan 4.556 nan 0.000 0.279 112 H C 0.521 175.678 175.328 -0.286 0.000 0.999 112 H CA 1.127 57.135 56.048 -0.067 0.000 1.283 112 H CB 0.698 30.413 29.762 -0.079 0.000 1.421 112 H HN -0.054 8.223 8.280 0.117 0.074 0.554 113 H N -3.305 115.956 119.070 0.318 0.000 3.650 113 H HA 0.052 nan 4.556 nan 0.000 0.260 113 H C -0.761 174.779 175.328 0.354 0.000 1.194 113 H CA -0.503 55.691 56.048 0.242 0.000 1.135 113 H CB 2.257 32.136 29.762 0.195 0.000 1.612 113 H HN -0.652 7.847 8.280 0.413 0.029 0.703 114 F N -1.530 118.533 119.950 0.188 0.000 3.027 114 F HA -0.323 nan 4.527 nan 0.000 0.276 114 F C -1.109 174.790 175.800 0.163 0.000 0.967 114 F CA 1.154 59.254 58.000 0.166 0.000 0.929 114 F CB -2.607 36.486 39.000 0.155 0.000 0.873 114 F HN -0.146 8.568 8.300 0.689 0.000 0.787 115 V N -2.800 117.285 119.914 0.286 0.000 2.815 115 V HA 0.215 nan 4.120 nan 0.000 0.314 115 V C -0.765 175.407 176.094 0.131 0.000 1.064 115 V CA -1.790 60.628 62.300 0.198 0.000 0.952 115 V CB 3.397 35.354 31.823 0.223 0.000 1.020 115 V HN -0.871 7.504 8.190 0.308 0.000 0.439 116 T N 5.498 120.104 114.554 0.088 0.000 2.934 116 T HA 0.073 nan 4.350 nan 0.000 0.306 116 T C -0.632 174.161 174.700 0.156 0.000 1.042 116 T CA 2.026 64.163 62.100 0.062 0.000 1.145 116 T CB -0.252 68.584 68.868 -0.052 0.000 0.982 116 T HN 0.249 8.523 8.240 0.056 0.000 0.544 117 I N 6.289 126.872 120.570 0.023 0.000 2.410 117 I HA 0.427 nan 4.170 nan 0.000 0.286 117 I C -2.394 173.696 176.117 -0.045 0.000 1.009 117 I CA -0.708 60.522 61.300 -0.117 0.000 1.111 117 I CB 2.642 40.480 38.000 -0.271 0.000 1.262 117 I HN 0.629 8.744 8.210 -0.018 0.084 0.443 118 D N 8.033 128.437 120.400 0.008 0.000 2.492 118 D HA 0.742 nan 4.640 nan 0.000 0.248 118 D C -1.683 174.614 176.300 -0.004 0.000 1.101 118 D CA -1.482 52.541 54.000 0.038 0.000 0.840 118 D CB 3.075 43.969 40.800 0.156 0.000 1.209 118 D HN 0.479 8.842 8.370 -0.011 0.000 0.524 119 G N 3.616 112.408 108.800 -0.012 0.000 2.706 119 G HA2 0.684 nan 3.960 nan 0.000 0.307 119 G HA3 0.684 nan 3.960 nan 0.000 0.307 119 G C -2.968 171.932 174.900 0.000 0.000 1.307 119 G CA 0.202 45.297 45.100 -0.007 0.000 0.790 119 G HN 0.751 9.033 8.290 -0.013 0.000 0.503 120 K N -1.836 118.568 120.400 0.006 0.000 2.468 120 K HA 0.786 nan 4.320 nan 0.000 0.252 120 K C -2.213 174.393 176.600 0.011 0.000 0.932 120 K CA -1.359 54.931 56.287 0.005 0.000 0.794 120 K CB 4.820 37.322 32.500 0.003 0.000 1.241 120 K HN 0.683 8.938 8.250 0.009 0.000 0.428 121 A N 2.619 125.446 122.820 0.012 0.000 2.340 121 A HA 0.872 nan 4.320 nan 0.000 0.331 121 A C -1.752 175.848 177.584 0.028 0.000 1.140 121 A CA -1.946 50.106 52.037 0.026 0.000 0.801 121 A CB 2.776 21.794 19.000 0.029 0.000 1.234 121 A HN 0.664 8.818 8.150 0.006 0.000 0.469 122 T N 4.138 118.726 114.554 0.057 0.000 2.815 122 T HA 0.615 nan 4.350 nan 0.000 0.289 122 T C -1.714 173.091 174.700 0.176 0.000 1.000 122 T CA -0.165 61.983 62.100 0.080 0.000 0.958 122 T CB 1.097 69.984 68.868 0.031 0.000 0.944 122 T HN 0.549 8.834 8.240 0.074 0.000 0.442 123 V N 6.837 126.835 119.914 0.140 0.000 2.628 123 V HA 0.982 nan 4.120 nan 0.000 0.306 123 V C -2.325 173.849 176.094 0.134 0.000 1.045 123 V CA -1.823 60.536 62.300 0.099 0.000 0.905 123 V CB 3.234 35.080 31.823 0.039 0.000 0.997 123 V HN 0.878 9.132 8.190 0.107 0.000 0.436 124 A N 4.931 127.749 122.820 -0.004 0.000 2.539 124 A HA 1.119 nan 4.320 nan 0.000 0.296 124 A C -3.007 174.543 177.584 -0.057 0.000 1.073 124 A CA -1.199 50.854 52.037 0.027 0.000 0.700 124 A CB 3.625 22.677 19.000 0.087 0.000 1.296 124 A HN 0.579 8.605 8.150 -0.207 0.000 0.405 125 Y N -3.325 116.961 120.300 -0.023 0.000 2.624 125 Y HA 0.793 nan 4.550 nan 0.000 0.334 125 Y C -3.066 172.952 175.900 0.197 0.000 1.155 125 Y CA -2.040 56.104 58.100 0.073 0.000 1.046 125 Y CB 2.757 41.223 38.460 0.009 0.000 1.316 125 Y HN 0.575 8.921 8.280 0.110 0.000 0.457 126 I N 1.404 122.061 120.570 0.146 0.000 2.328 126 I HA 0.365 nan 4.170 nan 0.000 0.287 126 I C -1.986 174.134 176.117 0.005 0.000 1.012 126 I CA -3.329 57.951 61.300 -0.033 0.000 1.195 126 I CB 0.629 38.636 38.000 0.012 0.000 1.350 126 I HN -0.078 8.355 8.210 0.372 0.000 0.464 127 P HA -0.131 nan 4.420 nan 0.000 0.262 127 P C -1.940 175.408 177.300 0.079 0.000 1.182 127 P CA 0.343 63.487 63.100 0.073 0.000 0.761 127 P CB 0.352 32.046 31.700 -0.009 0.000 0.795 128 K N 4.000 124.470 120.400 0.117 0.000 3.623 128 K HA 0.068 nan 4.320 nan 0.000 0.187 128 K C -0.015 176.620 176.600 0.060 0.000 1.136 128 K CA 0.193 56.523 56.287 0.071 0.000 1.555 128 K CB 1.107 33.649 32.500 0.070 0.000 2.144 128 K HN 0.325 8.678 8.250 0.171 0.000 0.483 129 D N -3.004 117.430 120.400 0.058 0.000 2.249 129 D HA 0.176 nan 4.640 nan 0.000 0.205 129 D C -0.269 176.063 176.300 0.054 0.000 0.962 129 D CA 2.039 56.066 54.000 0.045 0.000 0.860 129 D CB 1.544 42.365 40.800 0.035 0.000 0.955 129 D HN 0.165 8.571 8.370 0.060 0.000 0.505 130 S N -3.573 112.171 115.700 0.074 0.000 2.599 130 S HA 0.641 nan 4.470 nan 0.000 0.287 130 S C -1.558 173.122 174.600 0.134 0.000 1.105 130 S CA -1.172 57.076 58.200 0.079 0.000 0.899 130 S CB 3.208 66.441 63.200 0.055 0.000 1.100 130 S HN -0.466 7.896 8.310 0.086 0.000 0.482 131 V N 0.109 120.100 119.914 0.127 0.000 2.513 131 V HA 0.532 nan 4.120 nan 0.000 0.299 131 V C -1.438 174.732 176.094 0.127 0.000 1.035 131 V CA -1.152 61.265 62.300 0.195 0.000 0.889 131 V CB 2.123 34.032 31.823 0.143 0.000 0.988 131 V HN 0.659 8.903 8.190 0.090 0.000 0.440 132 I N 5.829 126.470 120.570 0.119 0.000 2.488 132 I HA 0.492 nan 4.170 nan 0.000 0.299 132 I C -0.384 175.759 176.117 0.043 0.000 0.984 132 I CA -1.905 59.403 61.300 0.012 0.000 1.250 132 I CB 3.218 41.139 38.000 -0.130 0.000 1.389 132 I HN -0.103 8.256 8.210 0.249 0.000 0.488 133 G N 5.250 114.061 108.800 0.018 0.000 2.343 133 G HA2 -0.003 nan 3.960 nan 0.000 0.254 133 G HA3 -0.003 nan 3.960 nan 0.000 0.254 133 G C 0.346 175.256 174.900 0.018 0.000 1.277 133 G CA -0.349 44.763 45.100 0.021 0.000 0.909 133 G HN -0.213 8.080 8.290 0.005 0.000 0.502 134 L N 3.653 124.898 121.223 0.037 0.000 2.021 134 L HA -0.602 nan 4.340 nan 0.000 0.215 134 L C 1.837 178.714 176.870 0.011 0.000 1.074 134 L CA 3.375 58.239 54.840 0.038 0.000 0.760 134 L CB -0.309 41.776 42.059 0.042 0.000 0.889 134 L HN 0.308 8.565 8.230 0.045 0.000 0.433 135 S N -2.709 112.992 115.700 0.001 0.000 2.387 135 S HA -0.384 nan 4.470 nan 0.000 0.230 135 S C 1.981 176.563 174.600 -0.029 0.000 1.035 135 S CA 2.722 60.914 58.200 -0.013 0.000 1.014 135 S CB -0.730 62.461 63.200 -0.015 0.000 0.836 135 S HN 0.033 8.346 8.310 0.005 0.000 0.466 136 K N 1.222 121.600 120.400 -0.036 0.000 2.103 136 K HA -0.264 nan 4.320 nan 0.000 0.207 136 K C 2.235 178.795 176.600 -0.066 0.000 1.048 136 K CA 2.110 58.359 56.287 -0.063 0.000 0.930 136 K CB -0.844 31.620 32.500 -0.059 0.000 0.716 136 K HN -0.485 7.647 8.250 -0.024 0.104 0.444 137 I N -0.003 120.540 120.570 -0.045 0.000 2.179 137 I HA -0.566 nan 4.170 nan 0.000 0.242 137 I C 1.515 177.623 176.117 -0.016 0.000 1.088 137 I CA 3.825 65.104 61.300 -0.035 0.000 1.357 137 I CB -0.527 37.462 38.000 -0.019 0.000 1.051 137 I HN -0.341 7.737 8.210 -0.034 0.112 0.409 138 N N -0.465 118.227 118.700 -0.014 0.000 2.104 138 N HA -0.377 nan 4.740 nan 0.000 0.190 138 N C 2.413 177.913 175.510 -0.017 0.000 1.024 138 N CA 3.756 56.800 53.050 -0.009 0.000 0.853 138 N CB -0.232 38.248 38.487 -0.012 0.000 1.008 138 N HN -0.717 7.654 8.380 -0.014 0.000 0.424 139 R N -0.323 120.150 120.500 -0.045 0.000 2.081 139 R HA -0.286 nan 4.340 nan 0.000 0.235 139 R C 2.449 178.700 176.300 -0.082 0.000 1.131 139 R CA 3.400 59.455 56.100 -0.076 0.000 0.960 139 R CB -0.191 30.035 30.300 -0.122 0.000 0.856 139 R HN -0.035 8.139 8.270 -0.049 0.067 0.436 140 I N -0.165 120.355 120.570 -0.084 0.000 2.226 140 I HA -0.467 nan 4.170 nan 0.000 0.245 140 I C 1.820 178.066 176.117 0.215 0.000 1.100 140 I CA 4.262 65.560 61.300 -0.005 0.000 1.374 140 I CB -0.301 37.726 38.000 0.046 0.000 1.057 140 I HN 0.126 8.284 8.210 -0.086 0.000 0.413 141 V N 0.012 120.005 119.914 0.132 0.000 2.255 141 V HA -0.571 nan 4.120 nan 0.000 0.247 141 V C 1.930 178.099 176.094 0.126 0.000 1.051 141 V CA 4.598 66.983 62.300 0.142 0.000 1.018 141 V CB -0.997 30.865 31.823 0.065 0.000 0.641 141 V HN -0.103 8.126 8.190 0.065 0.000 0.445 142 Q N -0.137 119.699 119.800 0.060 0.000 2.096 142 Q HA -0.411 nan 4.340 nan 0.000 0.204 142 Q C 1.965 177.968 176.000 0.005 0.000 0.982 142 Q CA 3.295 59.109 55.803 0.018 0.000 0.850 142 Q CB -0.016 28.716 28.738 -0.009 0.000 0.901 142 Q HN -0.265 8.028 8.270 0.039 0.000 0.422 143 F N 1.386 121.240 119.950 -0.160 0.000 2.025 143 F HA -0.452 nan 4.527 nan 0.000 0.297 143 F C 2.163 177.781 175.800 -0.304 0.000 1.132 143 F CA 3.726 61.539 58.000 -0.311 0.000 1.191 143 F CB 0.001 38.677 39.000 -0.540 0.000 0.963 143 F HN -0.032 8.334 8.300 0.109 0.000 0.481 144 F N -2.977 116.946 119.950 -0.045 0.000 2.269 144 F HA -0.377 nan 4.527 nan 0.000 0.301 144 F C 0.979 176.692 175.800 -0.144 0.000 1.082 144 F CA 3.082 61.002 58.000 -0.134 0.000 1.360 144 F CB -0.624 38.408 39.000 0.053 0.000 1.041 144 F HN -0.512 7.950 8.300 0.269 0.000 0.512 145 A N -3.045 119.801 122.820 0.042 0.000 1.969 145 A HA -0.157 nan 4.320 nan 0.000 0.218 145 A C 1.319 178.854 177.584 -0.082 0.000 1.169 145 A CA 1.761 53.793 52.037 -0.009 0.000 0.635 145 A CB -0.041 18.954 19.000 -0.008 0.000 0.810 145 A HN -0.345 7.742 8.150 0.077 0.108 0.445 146 Q N -1.558 118.149 119.800 -0.156 0.000 3.223 146 Q HA -0.063 nan 4.340 nan 0.000 0.299 146 Q C -1.374 174.533 176.000 -0.155 0.000 1.385 146 Q CA -0.667 55.028 55.803 -0.181 0.000 0.942 146 Q CB -2.168 26.440 28.738 -0.216 0.000 1.748 146 Q HN -0.263 7.790 8.270 -0.181 0.108 0.523 147 R N -0.749 119.720 120.500 -0.051 0.000 2.690 147 R HA 0.267 nan 4.340 nan 0.000 0.269 147 R C -3.205 173.098 176.300 0.006 0.000 1.037 147 R CA -2.576 53.520 56.100 -0.007 0.000 0.877 147 R CB 2.458 32.692 30.300 -0.110 0.000 1.255 147 R HN -0.179 8.003 8.270 -0.049 0.058 0.467 148 P HA -0.059 nan 4.420 nan 0.000 0.270 148 P C -1.639 175.611 177.300 -0.084 0.000 1.242 148 P CA 0.088 63.057 63.100 -0.217 0.000 0.768 148 P CB 0.318 31.776 31.700 -0.404 0.000 0.820 149 Q N 4.257 124.029 119.800 -0.046 0.000 2.486 149 Q HA 0.434 nan 4.340 nan 0.000 0.274 149 Q C -1.637 174.344 176.000 -0.031 0.000 1.076 149 Q CA -2.017 53.774 55.803 -0.021 0.000 0.872 149 Q CB 4.700 33.435 28.738 -0.005 0.000 1.383 149 Q HN 0.845 9.086 8.270 -0.048 0.000 0.478 150 V N 0.814 120.718 119.914 -0.016 0.000 2.567 150 V HA 0.195 nan 4.120 nan 0.000 0.298 150 V C 0.186 176.298 176.094 0.029 0.000 1.047 150 V CA -0.780 61.503 62.300 -0.029 0.000 0.880 150 V CB 2.506 34.299 31.823 -0.050 0.000 1.009 150 V HN 0.206 8.398 8.190 0.002 0.000 0.429 151 Q N 7.796 127.649 119.800 0.088 0.000 2.156 151 Q HA -0.432 nan 4.340 nan 0.000 0.211 151 Q C 1.281 177.312 176.000 0.051 0.000 0.995 151 Q CA 3.832 59.690 55.803 0.091 0.000 0.877 151 Q CB 0.135 28.981 28.738 0.179 0.000 0.920 151 Q HN 0.676 9.039 8.270 0.155 0.000 0.416 152 E N -2.375 117.849 120.200 0.040 0.000 2.118 152 E HA -0.314 nan 4.350 nan 0.000 0.195 152 E C 2.512 179.122 176.600 0.017 0.000 0.992 152 E CA 3.408 59.823 56.400 0.026 0.000 0.804 152 E CB -0.846 28.868 29.700 0.023 0.000 0.741 152 E HN 0.474 8.845 8.360 0.040 0.013 0.458 153 R N -0.832 119.678 120.500 0.017 0.000 2.062 153 R HA -0.170 nan 4.340 nan 0.000 0.226 153 R C 2.060 178.360 176.300 0.001 0.000 1.125 153 R CA 2.657 58.764 56.100 0.012 0.000 0.966 153 R CB 0.082 30.396 30.300 0.023 0.000 0.861 153 R HN -0.351 7.814 8.270 0.020 0.117 0.433 154 L N -0.974 120.257 121.223 0.013 0.000 1.997 154 L HA -0.450 nan 4.340 nan 0.000 0.216 154 L C 1.680 178.534 176.870 -0.026 0.000 1.074 154 L CA 3.675 58.523 54.840 0.013 0.000 0.763 154 L CB -0.516 41.561 42.059 0.030 0.000 0.890 154 L HN 0.072 8.315 8.230 0.021 0.000 0.434 155 T N 0.737 115.283 114.554 -0.013 0.000 2.684 155 T HA -0.410 nan 4.350 nan 0.000 0.267 155 T C 2.344 177.007 174.700 -0.062 0.000 1.036 155 T CA 4.862 66.948 62.100 -0.024 0.000 1.148 155 T CB -0.695 68.176 68.868 0.004 0.000 0.863 155 T HN -0.064 8.180 8.240 0.006 0.000 0.436 156 Q N 0.770 120.537 119.800 -0.054 0.000 2.061 156 Q HA -0.378 nan 4.340 nan 0.000 0.204 156 Q C 2.335 178.258 176.000 -0.130 0.000 0.984 156 Q CA 3.284 59.046 55.803 -0.069 0.000 0.846 156 Q CB -0.881 27.833 28.738 -0.040 0.000 0.902 156 Q HN -0.553 7.698 8.270 -0.032 0.000 0.421 157 Q N -0.440 119.253 119.800 -0.179 0.000 2.061 157 Q HA -0.322 nan 4.340 nan 0.000 0.204 157 Q C 2.642 178.280 176.000 -0.604 0.000 0.984 157 Q CA 3.231 58.808 55.803 -0.377 0.000 0.846 157 Q CB -0.040 28.455 28.738 -0.406 0.000 0.902 157 Q HN 0.057 8.253 8.270 -0.123 0.000 0.421 158 I N -0.419 119.871 120.570 -0.467 0.000 2.208 158 I HA -0.514 nan 4.170 nan 0.000 0.245 158 I C 1.928 177.925 176.117 -0.200 0.000 1.097 158 I CA 3.651 64.755 61.300 -0.326 0.000 1.363 158 I CB -0.341 37.590 38.000 -0.116 0.000 1.051 158 I HN -0.255 7.762 8.210 -0.322 0.000 0.413 159 L N 0.023 121.150 121.223 -0.161 0.000 1.970 159 L HA -0.400 nan 4.340 nan 0.000 0.212 159 L C 1.609 178.415 176.870 -0.106 0.000 1.071 159 L CA 3.759 58.525 54.840 -0.123 0.000 0.751 159 L CB -0.339 41.656 42.059 -0.106 0.000 0.889 159 L HN -0.338 7.798 8.230 -0.156 0.000 0.432 160 I N -1.808 118.694 120.570 -0.112 0.000 2.163 160 I HA -0.696 nan 4.170 nan 0.000 0.243 160 I C 1.621 177.711 176.117 -0.046 0.000 1.085 160 I CA 4.296 65.552 61.300 -0.074 0.000 1.347 160 I CB -0.709 37.249 38.000 -0.069 0.000 1.044 160 I HN -0.285 7.845 8.210 -0.134 0.000 0.408 161 A N -0.218 122.562 122.820 -0.068 0.000 1.892 161 A HA -0.366 nan 4.320 nan 0.000 0.218 161 A C 2.064 179.695 177.584 0.078 0.000 1.188 161 A CA 3.384 55.470 52.037 0.083 0.000 0.631 161 A CB -0.947 18.164 19.000 0.185 0.000 0.822 161 A HN -0.022 8.014 8.150 -0.190 0.000 0.447 162 L N -2.522 118.704 121.223 0.005 0.000 2.027 162 L HA -0.520 nan 4.340 nan 0.000 0.206 162 L C 2.413 179.256 176.870 -0.045 0.000 1.074 162 L CA 3.096 57.914 54.840 -0.037 0.000 0.745 162 L CB -0.386 41.617 42.059 -0.092 0.000 0.898 162 L HN -0.154 8.054 8.230 -0.037 0.000 0.433 163 Q N -1.342 118.437 119.800 -0.035 0.000 2.061 163 Q HA -0.458 nan 4.340 nan 0.000 0.204 163 Q C 2.758 178.756 176.000 -0.004 0.000 0.984 163 Q CA 3.758 59.551 55.803 -0.016 0.000 0.846 163 Q CB -0.184 28.545 28.738 -0.015 0.000 0.902 163 Q HN 0.242 8.485 8.270 -0.045 0.000 0.421 164 T N 1.968 116.523 114.554 0.002 0.000 2.652 164 T HA -0.258 nan 4.350 nan 0.000 0.267 164 T C 1.884 176.591 174.700 0.012 0.000 1.039 164 T CA 4.047 66.151 62.100 0.007 0.000 1.153 164 T CB -0.368 68.508 68.868 0.013 0.000 0.863 164 T HN -0.061 8.179 8.240 0.001 0.000 0.428 165 L N -0.751 120.487 121.223 0.025 0.000 2.056 165 L HA -0.258 nan 4.340 nan 0.000 0.207 165 L C 2.029 178.897 176.870 -0.003 0.000 1.078 165 L CA 2.871 57.726 54.840 0.025 0.000 0.749 165 L CB 0.097 42.191 42.059 0.059 0.000 0.901 165 L HN -0.290 7.963 8.230 0.038 0.000 0.433 166 L N -5.557 115.648 121.223 -0.029 0.000 2.418 166 L HA -0.041 nan 4.340 nan 0.000 0.218 166 L C 1.013 177.894 176.870 0.019 0.000 1.125 166 L CA 0.406 55.229 54.840 -0.028 0.000 0.835 166 L CB 0.318 42.324 42.059 -0.087 0.000 0.953 166 L HN 0.011 8.219 8.230 -0.038 0.000 0.454 167 G N -1.237 107.573 108.800 0.016 0.000 2.221 167 G HA2 -0.436 nan 3.960 nan 0.000 0.265 167 G HA3 -0.436 nan 3.960 nan 0.000 0.265 167 G C -1.369 173.553 174.900 0.037 0.000 1.041 167 G CA 0.774 45.888 45.100 0.023 0.000 0.807 167 G HN -0.120 8.144 8.290 0.007 0.030 0.502 168 T N -1.473 113.109 114.554 0.046 0.000 2.933 168 T HA 0.229 nan 4.350 nan 0.000 0.305 168 T C -2.117 172.619 174.700 0.060 0.000 1.092 168 T CA -1.173 60.967 62.100 0.066 0.000 1.008 168 T CB 2.812 71.751 68.868 0.118 0.000 1.102 168 T HN -0.736 7.509 8.240 0.034 0.015 0.469 169 N N 0.080 118.814 118.700 0.057 0.000 2.422 169 N HA -0.058 nan 4.740 nan 0.000 0.181 169 N C -0.253 175.315 175.510 0.096 0.000 1.080 169 N CA 0.499 53.580 53.050 0.052 0.000 0.893 169 N CB 0.362 38.870 38.487 0.036 0.000 0.973 169 N HN 0.343 8.754 8.380 0.053 0.000 0.456 170 N N 0.654 119.442 118.700 0.146 0.000 2.819 170 N HA -0.024 nan 4.740 nan 0.000 0.284 170 N C -2.156 173.566 175.510 0.353 0.000 1.196 170 N CA 0.329 53.553 53.050 0.291 0.000 1.114 170 N CB -1.138 37.476 38.487 0.212 0.000 1.437 170 N HN -0.119 8.280 8.380 0.120 0.053 0.518 171 V N 0.599 120.588 119.914 0.125 0.000 2.925 171 V HA 0.775 nan 4.120 nan 0.000 0.311 171 V C -2.466 173.300 176.094 -0.546 0.000 1.104 171 V CA -1.199 61.000 62.300 -0.169 0.000 0.954 171 V CB 4.458 36.229 31.823 -0.087 0.000 1.022 171 V HN -0.049 8.177 8.190 0.118 0.035 0.427 172 A N 4.408 126.670 122.820 -0.931 0.000 2.422 172 A HA 0.960 nan 4.320 nan 0.000 0.302 172 A C -2.680 174.506 177.584 -0.662 0.000 1.041 172 A CA -1.282 50.094 52.037 -1.102 0.000 0.708 172 A CB 3.345 20.925 19.000 -2.366 0.000 1.257 172 A HN 0.778 8.433 8.150 -0.825 0.000 0.414 173 V N 2.139 121.870 119.914 -0.306 0.000 2.577 173 V HA 0.684 nan 4.120 nan 0.000 0.303 173 V C -2.121 174.039 176.094 0.111 0.000 1.042 173 V CA -0.790 61.483 62.300 -0.045 0.000 0.872 173 V CB 3.075 34.862 31.823 -0.061 0.000 0.998 173 V HN 0.785 8.807 8.190 -0.279 0.000 0.423 174 S N 4.950 120.778 115.700 0.214 0.000 2.532 174 S HA 0.964 nan 4.470 nan 0.000 0.299 174 S C -1.872 172.784 174.600 0.093 0.000 1.105 174 S CA -2.156 56.147 58.200 0.172 0.000 1.018 174 S CB 1.890 65.203 63.200 0.188 0.000 1.021 174 S HN 0.668 9.120 8.310 0.236 0.000 0.483 175 I N 6.230 126.840 120.570 0.067 0.000 2.498 175 I HA 0.565 nan 4.170 nan 0.000 0.290 175 I C -2.661 173.484 176.117 0.048 0.000 1.032 175 I CA -0.764 60.565 61.300 0.048 0.000 1.073 175 I CB 3.614 41.639 38.000 0.041 0.000 1.251 175 I HN 1.015 9.268 8.210 0.070 0.000 0.426 176 D N 6.972 127.395 120.400 0.038 0.000 2.408 176 D HA 0.736 nan 4.640 nan 0.000 0.243 176 D C -2.602 173.718 176.300 0.033 0.000 1.075 176 D CA -1.494 52.530 54.000 0.041 0.000 0.832 176 D CB 3.532 44.352 40.800 0.034 0.000 1.162 176 D HN 0.379 8.767 8.370 0.030 0.000 0.515 177 A N 3.672 126.520 122.820 0.046 0.000 2.587 177 A HA 0.857 nan 4.320 nan 0.000 0.293 177 A C -2.680 174.927 177.584 0.038 0.000 1.087 177 A CA -0.929 51.111 52.037 0.006 0.000 0.692 177 A CB 4.260 23.214 19.000 -0.075 0.000 1.291 177 A HN 0.839 9.035 8.150 0.077 0.000 0.407 178 V N 0.402 120.294 119.914 -0.038 0.000 2.398 178 V HA 0.361 nan 4.120 nan 0.000 0.286 178 V C -1.122 174.886 176.094 -0.143 0.000 1.026 178 V CA -0.965 61.294 62.300 -0.069 0.000 0.868 178 V CB 1.537 33.253 31.823 -0.178 0.000 0.982 178 V HN 0.571 8.617 8.190 -0.059 0.108 0.443 179 H N 6.405 125.378 119.070 -0.161 0.000 2.519 179 H HA 0.430 nan 4.556 nan 0.000 0.316 179 H C 0.676 175.903 175.328 -0.168 0.000 1.065 179 H CA -0.997 55.001 56.048 -0.084 0.000 1.264 179 H CB 1.333 31.082 29.762 -0.021 0.000 1.413 179 H HN 0.415 8.786 8.280 0.152 0.000 0.465 180 Y N 3.936 124.289 120.300 0.089 0.000 2.571 180 Y HA -0.203 nan 4.550 nan 0.000 0.294 180 Y C 1.690 177.622 175.900 0.054 0.000 1.141 180 Y CA 3.657 61.791 58.100 0.057 0.000 1.308 180 Y CB -0.467 38.012 38.460 0.031 0.000 1.002 180 Y HN 0.654 9.112 8.280 0.297 0.000 0.551 181 c N -0.038 118.676 118.600 0.190 0.000 2.425 181 c HA -0.338 nan 4.570 nan 0.000 0.277 181 c C 1.385 175.482 174.090 0.013 0.000 1.280 181 c CA 4.747 61.139 56.329 0.105 0.000 1.744 181 c CB -1.776 40.865 42.510 0.218 0.000 1.989 181 c HN 0.433 8.751 8.230 0.238 0.055 0.491 182 V N -0.950 118.986 119.914 0.036 0.000 2.575 182 V HA -0.200 nan 4.120 nan 0.000 0.242 182 V C 1.601 177.680 176.094 -0.025 0.000 1.045 182 V CA 3.788 66.083 62.300 -0.009 0.000 1.065 182 V CB -0.204 31.606 31.823 -0.021 0.000 0.717 182 V HN -0.292 7.803 8.190 0.076 0.141 0.467 183 K N 0.010 120.378 120.400 -0.052 0.000 2.021 183 K HA -0.186 nan 4.320 nan 0.000 0.205 183 K C 1.425 178.047 176.600 0.035 0.000 1.047 183 K CA 3.027 59.278 56.287 -0.059 0.000 0.943 183 K CB 0.225 32.593 32.500 -0.221 0.000 0.725 183 K HN -0.117 8.088 8.250 -0.076 0.000 0.439 184 A N -2.599 120.300 122.820 0.132 0.000 2.168 184 A HA -0.094 nan 4.320 nan 0.000 0.215 184 A C -0.627 177.001 177.584 0.073 0.000 1.152 184 A CA 1.387 53.519 52.037 0.159 0.000 0.716 184 A CB 0.427 19.577 19.000 0.251 0.000 0.794 184 A HN -0.286 7.852 8.150 0.164 0.110 0.465 185 R N -5.725 114.793 120.500 0.031 0.000 2.826 185 R HA 0.044 nan 4.340 nan 0.000 0.269 185 R C -0.811 175.469 176.300 -0.033 0.000 1.031 185 R CA -0.438 55.658 56.100 -0.006 0.000 0.900 185 R CB 1.786 32.073 30.300 -0.023 0.000 1.318 185 R HN -0.859 7.378 8.270 0.025 0.048 0.447 186 G N 1.292 110.067 108.800 -0.041 0.000 2.574 186 G HA2 -0.363 nan 3.960 nan 0.000 0.301 186 G HA3 -0.363 nan 3.960 nan 0.000 0.301 186 G C 0.421 175.312 174.900 -0.014 0.000 1.166 186 G CA 1.176 46.255 45.100 -0.035 0.000 0.971 186 G HN 0.234 8.503 8.290 -0.034 0.000 0.542 187 I N 4.298 124.861 120.570 -0.012 0.000 2.761 187 I HA -0.180 nan 4.170 nan 0.000 0.261 187 I C -0.544 175.570 176.117 -0.006 0.000 1.198 187 I CA -0.223 61.073 61.300 -0.006 0.000 1.482 187 I CB 0.085 38.081 38.000 -0.006 0.000 1.100 187 I HN 0.070 8.269 8.210 -0.017 0.000 0.445 188 R N -1.723 118.773 120.500 -0.008 0.000 3.264 188 R HA -0.328 nan 4.340 nan 0.000 0.251 188 R C -1.302 174.993 176.300 -0.009 0.000 0.971 188 R CA 0.499 56.597 56.100 -0.003 0.000 0.658 188 R CB -2.611 27.692 30.300 0.006 0.000 1.095 188 R HN -0.493 7.739 8.270 -0.012 0.031 0.443 189 D N -0.105 120.284 120.400 -0.019 0.000 2.352 189 D HA 0.037 nan 4.640 nan 0.000 0.245 189 D C -0.475 175.805 176.300 -0.034 0.000 1.224 189 D CA -0.082 53.905 54.000 -0.022 0.000 0.879 189 D CB 0.557 41.342 40.800 -0.025 0.000 1.057 189 D HN -0.591 7.766 8.370 -0.022 0.000 0.491 190 A N 4.411 127.216 122.820 -0.024 0.000 2.206 190 A HA 0.048 nan 4.320 nan 0.000 0.211 190 A C 0.699 178.263 177.584 -0.034 0.000 1.158 190 A CA 1.582 53.602 52.037 -0.027 0.000 0.761 190 A CB 0.617 19.613 19.000 -0.008 0.000 0.801 190 A HN 0.279 8.420 8.150 -0.015 0.000 0.473 191 T N -7.233 107.302 114.554 -0.031 0.000 2.955 191 T HA 0.210 nan 4.350 nan 0.000 0.251 191 T C 0.607 175.291 174.700 -0.027 0.000 1.002 191 T CA -0.492 61.591 62.100 -0.027 0.000 0.970 191 T CB 0.768 69.625 68.868 -0.018 0.000 1.091 191 T HN -0.420 8.033 8.240 -0.028 -0.229 0.495 192 S N 4.152 119.834 115.700 -0.030 0.000 2.579 192 S HA -0.022 nan 4.470 nan 0.000 0.275 192 S C -0.677 173.911 174.600 -0.020 0.000 1.345 192 S CA 0.322 58.508 58.200 -0.023 0.000 1.031 192 S CB 0.854 64.039 63.200 -0.025 0.000 0.892 192 S HN -0.499 8.047 8.310 -0.033 -0.255 0.529 193 A N 1.555 124.374 122.820 -0.001 0.000 2.515 193 A HA 0.435 nan 4.320 nan 0.000 0.298 193 A C -1.274 176.331 177.584 0.035 0.000 1.059 193 A CA -0.261 51.791 52.037 0.025 0.000 0.698 193 A CB 2.462 21.474 19.000 0.021 0.000 1.289 193 A HN 0.077 8.226 8.150 -0.001 0.000 0.404 194 T N 3.744 118.343 114.554 0.075 0.000 2.824 194 T HA 0.326 nan 4.350 nan 0.000 0.280 194 T C -0.987 173.756 174.700 0.073 0.000 0.995 194 T CA -0.472 61.663 62.100 0.058 0.000 1.009 194 T CB 1.792 70.684 68.868 0.039 0.000 0.955 194 T HN 0.476 8.795 8.240 0.131 0.000 0.452 195 T N 6.442 121.026 114.554 0.051 0.000 2.812 195 T HA 0.702 nan 4.350 nan 0.000 0.282 195 T C -0.977 173.753 174.700 0.051 0.000 0.990 195 T CA -0.613 61.517 62.100 0.051 0.000 0.960 195 T CB 1.686 70.578 68.868 0.039 0.000 0.948 195 T HN 0.310 8.572 8.240 0.037 0.000 0.438 196 T N 3.516 118.105 114.554 0.058 0.000 2.893 196 T HA 0.496 nan 4.350 nan 0.000 0.293 196 T C -1.386 173.353 174.700 0.066 0.000 1.027 196 T CA -1.717 60.416 62.100 0.056 0.000 0.988 196 T CB 2.892 71.791 68.868 0.052 0.000 1.043 196 T HN 0.660 8.937 8.240 0.062 0.000 0.461 197 T N -1.456 113.141 114.554 0.071 0.000 2.900 197 T HA 0.699 nan 4.350 nan 0.000 0.295 197 T C -1.538 173.198 174.700 0.059 0.000 1.044 197 T CA -2.364 59.793 62.100 0.094 0.000 0.995 197 T CB 2.003 70.961 68.868 0.150 0.000 1.072 197 T HN 0.117 8.395 8.240 0.062 0.000 0.473 198 S N 1.579 117.297 115.700 0.029 0.000 2.647 198 S HA 0.352 nan 4.470 nan 0.000 0.300 198 S C -1.843 172.721 174.600 -0.059 0.000 1.129 198 S CA -0.892 57.301 58.200 -0.010 0.000 1.029 198 S CB 1.876 65.058 63.200 -0.029 0.000 1.007 198 S HN 1.014 9.343 8.310 0.031 0.000 0.484 199 L N 3.643 124.845 121.223 -0.035 0.000 2.341 199 L HA 0.776 nan 4.340 nan 0.000 0.278 199 L C -1.035 175.828 176.870 -0.011 0.000 1.005 199 L CA -1.006 53.800 54.840 -0.056 0.000 0.818 199 L CB 1.996 44.077 42.059 0.036 0.000 1.259 199 L HN 0.420 8.648 8.230 -0.003 0.000 0.418 200 G N -0.160 108.636 108.800 -0.006 0.000 2.473 200 G HA2 0.452 nan 3.960 nan 0.000 0.321 200 G HA3 0.452 nan 3.960 nan 0.000 0.321 200 G C -1.104 173.874 174.900 0.130 0.000 1.200 200 G CA -1.616 43.508 45.100 0.040 0.000 0.963 200 G HN 0.406 8.655 8.290 -0.068 0.000 0.483 201 G N 1.376 110.225 108.800 0.081 0.000 2.634 201 G HA2 -0.479 nan 3.960 nan 0.000 0.309 201 G HA3 -0.479 nan 3.960 nan 0.000 0.309 201 G C 1.258 176.179 174.900 0.035 0.000 1.265 201 G CA 1.018 46.157 45.100 0.065 0.000 0.998 201 G HN -0.088 8.232 8.290 0.050 0.000 0.551 202 L N 2.318 123.520 121.223 -0.036 0.000 2.129 202 L HA -0.431 nan 4.340 nan 0.000 0.212 202 L C 2.529 179.288 176.870 -0.186 0.000 1.087 202 L CA 2.800 57.545 54.840 -0.158 0.000 0.757 202 L CB -0.158 41.725 42.059 -0.292 0.000 0.896 202 L HN 0.154 8.773 8.230 -0.023 -0.402 0.434 203 F N -3.235 116.678 119.950 -0.062 0.000 2.408 203 F HA -0.386 nan 4.527 nan 0.000 0.300 203 F C 1.517 177.285 175.800 -0.053 0.000 1.090 203 F CA 3.463 61.418 58.000 -0.075 0.000 1.427 203 F CB -0.713 38.184 39.000 -0.171 0.000 1.070 203 F HN -0.506 7.835 8.300 0.111 0.026 0.549 204 K N -1.445 119.015 120.400 0.099 0.000 2.306 204 K HA -0.010 nan 4.320 nan 0.000 0.200 204 K C 1.707 178.309 176.600 0.004 0.000 1.083 204 K CA 1.723 58.041 56.287 0.051 0.000 0.959 204 K CB 0.724 33.252 32.500 0.046 0.000 0.994 204 K HN -0.210 7.916 8.250 0.082 0.174 0.492 205 S N 0.219 115.911 115.700 -0.013 0.000 2.335 205 S HA -0.121 nan 4.470 nan 0.000 0.217 205 S C 0.322 174.889 174.600 -0.055 0.000 1.032 205 S CA 2.804 60.985 58.200 -0.031 0.000 0.985 205 S CB 0.471 63.652 63.200 -0.032 0.000 0.896 205 S HN -0.206 8.101 8.310 -0.004 0.000 0.445 206 S N 2.699 118.350 115.700 -0.081 0.000 2.430 206 S HA 0.005 nan 4.470 nan 0.000 0.282 206 S C 0.370 174.897 174.600 -0.122 0.000 1.186 206 S CA -0.640 57.501 58.200 -0.099 0.000 1.060 206 S CB 0.186 63.311 63.200 -0.125 0.000 0.966 206 S HN -0.380 7.767 8.310 -0.091 0.108 0.501 207 Q N 9.351 129.073 119.800 -0.131 0.000 2.170 207 Q HA -0.380 nan 4.340 nan 0.000 0.203 207 Q C 1.426 177.291 176.000 -0.224 0.000 0.976 207 Q CA 3.499 59.159 55.803 -0.239 0.000 0.858 207 Q CB -0.177 28.452 28.738 -0.181 0.000 0.907 207 Q HN 0.812 9.024 8.270 -0.097 0.000 0.433 208 N N -0.786 117.856 118.700 -0.097 0.000 2.058 208 N HA -0.260 nan 4.740 nan 0.000 0.191 208 N C 1.998 177.490 175.510 -0.029 0.000 1.037 208 N CA 3.349 56.380 53.050 -0.032 0.000 0.848 208 N CB -0.262 38.205 38.487 -0.032 0.000 1.021 208 N HN -0.115 8.188 8.380 -0.088 0.025 0.422 209 T N 3.351 117.848 114.554 -0.095 0.000 2.708 209 T HA -0.296 nan 4.350 nan 0.000 0.266 209 T C 1.803 176.495 174.700 -0.013 0.000 1.037 209 T CA 4.316 66.327 62.100 -0.148 0.000 1.146 209 T CB -0.463 68.186 68.868 -0.364 0.000 0.865 209 T HN -0.507 7.661 8.240 -0.121 0.000 0.435 210 R N 1.617 122.109 120.500 -0.013 0.000 2.094 210 R HA -0.493 nan 4.340 nan 0.000 0.239 210 R C 1.936 178.378 176.300 0.238 0.000 1.137 210 R CA 3.815 59.990 56.100 0.125 0.000 0.943 210 R CB -0.085 30.180 30.300 -0.058 0.000 0.850 210 R HN 0.276 8.487 8.270 -0.097 0.000 0.433 211 H N -1.600 117.552 119.070 0.137 0.000 2.389 211 H HA -0.257 nan 4.556 nan 0.000 0.299 211 H C 2.658 178.051 175.328 0.109 0.000 1.081 211 H CA 2.682 58.793 56.048 0.106 0.000 1.345 211 H CB 0.032 29.829 29.762 0.059 0.000 1.393 211 H HN 0.005 8.238 8.280 -0.077 0.000 0.520 212 E N 0.231 120.572 120.200 0.235 0.000 2.085 212 E HA -0.435 nan 4.350 nan 0.000 0.194 212 E C 2.188 178.923 176.600 0.225 0.000 0.994 212 E CA 2.939 59.447 56.400 0.180 0.000 0.801 212 E CB -0.183 29.600 29.700 0.139 0.000 0.743 212 E HN -0.484 7.995 8.360 0.198 0.000 0.453 213 F N 0.868 120.941 119.950 0.205 0.000 2.051 213 F HA -0.343 nan 4.527 nan 0.000 0.296 213 F C 1.243 177.132 175.800 0.148 0.000 1.122 213 F CA 3.098 61.233 58.000 0.225 0.000 1.201 213 F CB 0.272 39.490 39.000 0.363 0.000 0.978 213 F HN -0.412 8.175 8.300 0.479 0.000 0.472 214 L N -2.933 118.302 121.223 0.021 0.000 2.081 214 L HA -0.446 nan 4.340 nan 0.000 0.212 214 L C 1.834 178.629 176.870 -0.125 0.000 1.080 214 L CA 2.689 57.466 54.840 -0.104 0.000 0.754 214 L CB -0.536 41.605 42.059 0.137 0.000 0.893 214 L HN -0.148 8.294 8.230 0.354 0.000 0.433 215 R N -2.232 118.244 120.500 -0.040 0.000 2.115 215 R HA -0.215 nan 4.340 nan 0.000 0.230 215 R C 0.756 177.005 176.300 -0.085 0.000 1.111 215 R CA 2.146 58.216 56.100 -0.051 0.000 0.976 215 R CB 0.280 30.575 30.300 -0.008 0.000 0.870 215 R HN 0.176 8.355 8.270 0.038 0.114 0.445 216 A N -1.711 121.047 122.820 -0.104 0.000 2.016 216 A HA -0.029 nan 4.320 nan 0.000 0.217 216 A C -0.219 177.303 177.584 -0.104 0.000 1.162 216 A CA 1.152 53.145 52.037 -0.074 0.000 0.662 216 A CB 0.706 19.688 19.000 -0.030 0.000 0.812 216 A HN -0.517 7.454 8.150 -0.105 0.117 0.450 217 V N -1.445 118.300 119.914 -0.282 0.000 2.694 217 V HA -0.256 nan 4.120 nan 0.000 0.306 217 V C 0.305 176.351 176.094 -0.080 0.000 1.054 217 V CA 1.071 63.217 62.300 -0.256 0.000 1.161 217 V CB -0.953 30.638 31.823 -0.388 0.000 0.916 217 V HN -0.546 7.283 8.190 -0.389 0.128 0.490 218 R N 5.820 126.322 120.500 0.003 0.000 0.993 218 R HA -0.366 nan 4.340 nan 0.000 0.431 218 R C -1.940 174.452 176.300 0.154 0.000 1.365 218 R CA 0.417 56.551 56.100 0.056 0.000 1.251 218 R CB 0.077 30.374 30.300 -0.004 0.000 3.538 218 R HN 0.484 8.739 8.270 -0.025 0.000 0.512 219 H N 1.539 120.507 119.070 -0.170 0.000 3.766 219 H HA 0.313 nan 4.556 nan 0.000 0.346 219 H C -1.413 173.747 175.328 -0.279 0.000 1.689 219 H CA -1.344 54.534 56.048 -0.284 0.000 1.205 219 H CB 3.415 33.089 29.762 -0.148 0.000 1.575 219 H HN 0.325 8.669 8.280 0.108 0.000 0.704 220 H N -0.205 118.937 119.070 0.120 0.000 2.637 220 H HA 0.199 nan 4.556 nan 0.000 0.363 220 H C -0.870 174.491 175.328 0.055 0.000 1.131 220 H CA -0.797 55.284 56.048 0.055 0.000 1.183 220 H CB 2.343 32.116 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 0.171 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 0.096 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.176 0.000 0.667