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 1a9c_1_N DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 S N -1.515 114.189 115.700 0.006 0.000 6.434 2 S HA 0.079 nan 4.470 nan 0.000 0.095 2 S C -1.215 173.393 174.600 0.013 0.000 1.248 2 S CA -0.045 58.162 58.200 0.011 0.000 1.312 2 S CB 0.438 63.644 63.200 0.010 0.000 1.909 2 S HN -0.424 7.888 8.310 0.003 0.000 0.583 3 L N 3.530 124.755 121.223 0.003 0.000 2.350 3 L HA 0.170 nan 4.340 nan 0.000 0.275 3 L C -0.098 176.763 176.870 -0.016 0.000 1.099 3 L CA -0.208 54.630 54.840 -0.003 0.000 0.808 3 L CB 0.815 42.853 42.059 -0.034 0.000 1.149 3 L HN -0.209 8.019 8.230 -0.004 0.000 0.442 4 S N 3.610 119.303 115.700 -0.012 0.000 2.600 4 S HA 0.051 nan 4.470 nan 0.000 0.265 4 S C 0.661 175.233 174.600 -0.046 0.000 1.325 4 S CA -0.153 58.040 58.200 -0.012 0.000 1.002 4 S CB 1.409 64.623 63.200 0.023 0.000 0.921 4 S HN 0.252 8.564 8.310 0.002 0.000 0.554 5 K N 2.518 122.899 120.400 -0.033 0.000 2.063 5 K HA -0.392 nan 4.320 nan 0.000 0.208 5 K C 2.298 178.852 176.600 -0.077 0.000 1.048 5 K CA 3.851 60.111 56.287 -0.045 0.000 0.928 5 K CB -0.280 32.205 32.500 -0.024 0.000 0.713 5 K HN 0.687 8.928 8.250 -0.015 0.000 0.442 6 E N -1.229 118.932 120.200 -0.065 0.000 2.038 6 E HA -0.297 nan 4.350 nan 0.000 0.195 6 E C 1.992 178.383 176.600 -0.349 0.000 1.000 6 E CA 3.134 59.473 56.400 -0.101 0.000 0.803 6 E CB -0.877 28.852 29.700 0.049 0.000 0.750 6 E HN 0.182 8.517 8.360 -0.027 0.008 0.448 7 A N -0.965 121.574 122.820 -0.469 0.000 1.892 7 A HA -0.344 nan 4.320 nan 0.000 0.218 7 A C 2.079 179.406 177.584 -0.427 0.000 1.188 7 A CA 3.011 54.620 52.037 -0.712 0.000 0.631 7 A CB -0.960 17.857 19.000 -0.306 0.000 0.822 7 A HN -0.485 7.517 8.150 -0.246 0.000 0.447 8 A N -1.438 121.231 122.820 -0.253 0.000 1.865 8 A HA -0.335 nan 4.320 nan 0.000 0.217 8 A C 2.025 179.512 177.584 -0.161 0.000 1.191 8 A CA 3.048 54.979 52.037 -0.177 0.000 0.623 8 A CB -0.827 18.108 19.000 -0.108 0.000 0.826 8 A HN -0.152 7.877 8.150 -0.201 0.000 0.444 9 L N -1.811 119.324 121.223 -0.147 0.000 1.990 9 L HA -0.510 nan 4.340 nan 0.000 0.213 9 L C 2.371 179.180 176.870 -0.102 0.000 1.072 9 L CA 3.382 58.157 54.840 -0.107 0.000 0.755 9 L CB -0.436 41.576 42.059 -0.078 0.000 0.889 9 L HN 0.080 8.222 8.230 -0.147 0.000 0.432 10 V N -1.237 118.603 119.914 -0.124 0.000 2.287 10 V HA -0.539 nan 4.120 nan 0.000 0.248 10 V C 1.965 178.078 176.094 0.032 0.000 1.053 10 V CA 4.654 66.950 62.300 -0.007 0.000 1.027 10 V CB -1.045 30.793 31.823 0.025 0.000 0.646 10 V HN 0.326 8.390 8.190 -0.209 0.000 0.447 11 H N -0.279 118.642 119.070 -0.248 0.000 2.319 11 H HA -0.446 nan 4.556 nan 0.000 0.299 11 H C 1.939 177.157 175.328 -0.182 0.000 1.092 11 H CA 3.827 59.645 56.048 -0.382 0.000 1.302 11 H CB -0.127 29.078 29.762 -0.928 0.000 1.373 11 H HN 0.060 8.214 8.280 -0.210 0.000 0.497 12 E N -0.946 119.052 120.200 -0.337 0.000 2.058 12 E HA -0.479 nan 4.350 nan 0.000 0.194 12 E C 2.266 178.742 176.600 -0.206 0.000 0.997 12 E CA 3.021 59.233 56.400 -0.314 0.000 0.801 12 E CB -0.152 29.443 29.700 -0.174 0.000 0.746 12 E HN -0.052 8.186 8.360 -0.203 0.000 0.450 13 A N -0.112 122.636 122.820 -0.121 0.000 1.892 13 A HA -0.288 nan 4.320 nan 0.000 0.218 13 A C 2.229 179.777 177.584 -0.061 0.000 1.188 13 A CA 3.213 55.208 52.037 -0.069 0.000 0.631 13 A CB -0.791 18.190 19.000 -0.031 0.000 0.822 13 A HN -0.055 8.030 8.150 -0.107 0.000 0.447 14 L N -2.348 118.850 121.223 -0.041 0.000 1.994 14 L HA -0.447 nan 4.340 nan 0.000 0.208 14 L C 2.431 179.271 176.870 -0.051 0.000 1.071 14 L CA 3.217 58.054 54.840 -0.005 0.000 0.745 14 L CB -0.448 41.681 42.059 0.116 0.000 0.892 14 L HN -0.050 8.164 8.230 -0.027 0.000 0.431 15 V N -1.034 118.792 119.914 -0.147 0.000 2.282 15 V HA -0.479 nan 4.120 nan 0.000 0.249 15 V C 2.489 178.524 176.094 -0.098 0.000 1.057 15 V CA 3.711 65.919 62.300 -0.153 0.000 1.032 15 V CB -1.222 30.424 31.823 -0.295 0.000 0.645 15 V HN -0.086 7.957 8.190 -0.245 0.000 0.447 16 A N 0.236 122.995 122.820 -0.102 0.000 1.883 16 A HA -0.268 nan 4.320 nan 0.000 0.217 16 A C 1.574 179.130 177.584 -0.046 0.000 1.186 16 A CA 2.916 54.912 52.037 -0.069 0.000 0.624 16 A CB -0.317 18.643 19.000 -0.067 0.000 0.822 16 A HN 0.421 8.492 8.150 -0.131 0.000 0.444 17 R N -3.213 117.263 120.500 -0.040 0.000 2.307 17 R HA 0.039 nan 4.340 nan 0.000 0.199 17 R C 0.003 176.291 176.300 -0.019 0.000 1.000 17 R CA -0.664 55.420 56.100 -0.026 0.000 1.023 17 R CB -0.073 30.213 30.300 -0.024 0.000 0.908 17 R HN -0.138 8.104 8.270 -0.047 0.000 0.473 18 G N -2.840 105.948 108.800 -0.021 0.000 2.160 18 G HA2 -0.322 nan 3.960 nan 0.000 0.244 18 G HA3 -0.322 nan 3.960 nan 0.000 0.244 18 G C -0.005 174.897 174.900 0.003 0.000 1.022 18 G CA 0.558 45.653 45.100 -0.010 0.000 0.741 18 G HN -0.580 7.493 8.290 -0.033 0.197 0.508 19 L N -1.785 119.442 121.223 0.007 0.000 2.700 19 L HA 0.191 nan 4.340 nan 0.000 0.234 19 L C -0.760 176.143 176.870 0.055 0.000 1.156 19 L CA -0.871 53.979 54.840 0.018 0.000 0.946 19 L CB 0.203 42.260 42.059 -0.004 0.000 1.216 19 L HN -0.309 7.891 8.230 -0.002 0.029 0.493 20 E N -2.265 117.982 120.200 0.077 0.000 2.373 20 E HA -0.006 nan 4.350 nan 0.000 0.263 20 E C -0.056 176.618 176.600 0.124 0.000 1.073 20 E CA -0.270 56.222 56.400 0.154 0.000 0.894 20 E CB 1.064 30.872 29.700 0.181 0.000 1.008 20 E HN -0.565 7.757 8.360 0.048 0.067 0.420 21 T N 5.231 119.875 114.554 0.150 0.000 2.916 21 T HA 0.150 nan 4.350 nan 0.000 0.303 21 T C -1.856 172.882 174.700 0.063 0.000 1.025 21 T CA -0.531 61.618 62.100 0.082 0.000 1.142 21 T CB -0.326 68.577 68.868 0.058 0.000 0.947 21 T HN 0.261 8.631 8.240 0.217 0.000 0.544 22 P HA -0.083 nan 4.420 nan 0.000 0.254 22 P C -1.447 175.856 177.300 0.006 0.000 1.186 22 P CA 0.503 63.610 63.100 0.011 0.000 0.868 22 P CB -0.184 31.507 31.700 -0.014 0.000 0.856 23 L N 2.924 124.165 121.223 0.029 0.000 2.381 23 L HA 0.315 nan 4.340 nan 0.000 0.268 23 L C -0.365 176.517 176.870 0.021 0.000 0.997 23 L CA -0.614 54.241 54.840 0.024 0.000 0.818 23 L CB 2.575 44.666 42.059 0.054 0.000 1.310 23 L HN 0.006 8.264 8.230 0.047 0.000 0.416 24 R N 3.342 123.844 120.500 0.005 0.000 2.407 24 R HA 0.433 nan 4.340 nan 0.000 0.303 24 R C -1.915 174.384 176.300 -0.001 0.000 0.981 24 R CA -2.651 53.448 56.100 -0.003 0.000 0.905 24 R CB 0.344 30.633 30.300 -0.018 0.000 1.099 24 R HN 0.227 8.495 8.270 -0.003 0.000 0.459 25 P HA 0.061 nan 4.420 nan 0.000 0.267 25 P C -1.798 175.491 177.300 -0.018 0.000 1.200 25 P CA -1.197 61.901 63.100 -0.002 0.000 0.772 25 P CB -0.075 31.622 31.700 -0.005 0.000 0.855 26 P HA -0.130 nan 4.420 nan 0.000 0.243 26 P C -0.060 177.212 177.300 -0.047 0.000 1.134 26 P CA 0.355 63.451 63.100 -0.008 0.000 1.109 26 P CB -0.506 31.203 31.700 0.014 0.000 1.140 27 V N 4.297 124.156 119.914 -0.093 0.000 2.311 27 V HA -0.351 nan 4.120 nan 0.000 0.259 27 V C 0.541 176.352 176.094 -0.471 0.000 1.086 27 V CA 1.996 64.142 62.300 -0.257 0.000 1.078 27 V CB -0.411 31.283 31.823 -0.215 0.000 0.668 27 V HN 0.714 8.868 8.190 -0.059 0.000 0.452 28 H N -5.061 114.022 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.328 174.013 175.328 0.021 0.000 1.235 28 H CA -1.407 54.653 56.048 0.020 0.000 1.146 28 H CB 2.460 32.234 29.762 0.020 0.000 1.859 28 H HN -0.585 7.680 8.280 0.007 0.020 0.548 29 E N 2.765 123.062 120.200 0.162 0.000 1.800 29 E HA -0.119 nan 4.350 nan 0.000 0.262 29 E C -0.833 175.815 176.600 0.080 0.000 1.219 29 E CA 0.362 56.816 56.400 0.091 0.000 1.051 29 E CB -0.995 28.744 29.700 0.066 0.000 1.074 29 E HN 0.317 8.788 8.360 0.186 0.000 0.433 30 M N 3.625 123.273 119.600 0.081 0.000 2.363 30 M HA 0.074 nan 4.480 nan 0.000 0.343 30 M C -0.440 175.892 176.300 0.053 0.000 1.165 30 M CA -0.646 54.694 55.300 0.068 0.000 1.046 30 M CB 1.646 34.294 32.600 0.080 0.000 1.648 30 M HN -0.262 8.059 8.290 0.084 0.019 0.452 31 D N 3.136 123.562 120.400 0.042 0.000 2.372 31 D HA 0.074 nan 4.640 nan 0.000 0.243 31 D C 0.443 176.768 176.300 0.042 0.000 1.121 31 D CA 0.473 54.495 54.000 0.036 0.000 0.898 31 D CB 0.982 41.798 40.800 0.026 0.000 1.202 31 D HN -0.053 8.341 8.370 0.039 0.000 0.428 32 N N 2.016 120.741 118.700 0.042 0.000 2.272 32 N HA -0.375 nan 4.740 nan 0.000 0.185 32 N C 1.857 177.394 175.510 0.046 0.000 1.014 32 N CA 3.326 56.406 53.050 0.050 0.000 0.870 32 N CB -0.175 38.340 38.487 0.047 0.000 0.975 32 N HN 0.581 8.984 8.380 0.038 0.000 0.433 33 E N -1.986 118.233 120.200 0.033 0.000 2.051 33 E HA -0.295 nan 4.350 nan 0.000 0.192 33 E C 2.243 178.860 176.600 0.028 0.000 0.991 33 E CA 4.029 60.443 56.400 0.024 0.000 0.799 33 E CB -0.423 29.285 29.700 0.013 0.000 0.748 33 E HN 0.626 8.981 8.360 0.030 0.024 0.449 34 T N -2.790 111.782 114.554 0.031 0.000 2.857 34 T HA -0.128 nan 4.350 nan 0.000 0.266 34 T C 2.137 176.865 174.700 0.047 0.000 1.048 34 T CA 3.307 65.426 62.100 0.032 0.000 1.139 34 T CB -0.740 68.146 68.868 0.030 0.000 0.874 34 T HN -0.617 7.547 8.240 0.031 0.095 0.455 35 R N 1.679 122.216 120.500 0.061 0.000 2.073 35 R HA -0.386 nan 4.340 nan 0.000 0.234 35 R C 2.208 178.562 176.300 0.090 0.000 1.134 35 R CA 3.865 60.015 56.100 0.083 0.000 0.952 35 R CB -0.204 30.151 30.300 0.091 0.000 0.850 35 R HN 0.042 8.346 8.270 0.057 0.000 0.433 36 K N -0.613 119.833 120.400 0.077 0.000 2.009 36 K HA -0.377 nan 4.320 nan 0.000 0.210 36 K C 2.463 179.101 176.600 0.064 0.000 1.049 36 K CA 3.564 59.896 56.287 0.074 0.000 0.929 36 K CB -0.230 32.304 32.500 0.057 0.000 0.714 36 K HN 0.311 8.494 8.250 0.068 0.108 0.440 37 S N 0.166 115.894 115.700 0.047 0.000 2.370 37 S HA -0.301 nan 4.470 nan 0.000 0.226 37 S C 2.106 176.715 174.600 0.016 0.000 1.033 37 S CA 3.505 61.727 58.200 0.037 0.000 1.011 37 S CB -0.635 62.575 63.200 0.018 0.000 0.852 37 S HN -0.234 8.100 8.310 0.040 0.000 0.457 38 L N 1.605 122.839 121.223 0.018 0.000 2.046 38 L HA -0.342 nan 4.340 nan 0.000 0.208 38 L C 2.107 178.982 176.870 0.008 0.000 1.077 38 L CA 3.085 57.913 54.840 -0.019 0.000 0.747 38 L CB -0.460 41.625 42.059 0.043 0.000 0.896 38 L HN -0.157 8.096 8.230 0.037 0.000 0.432 39 I N -0.848 119.791 120.570 0.114 0.000 2.179 39 I HA -0.626 nan 4.170 nan 0.000 0.242 39 I C 1.711 177.882 176.117 0.091 0.000 1.088 39 I CA 4.174 65.579 61.300 0.175 0.000 1.357 39 I CB -0.466 37.638 38.000 0.174 0.000 1.051 39 I HN 0.237 8.512 8.210 0.108 0.000 0.409 40 A N -1.216 121.628 122.820 0.040 0.000 1.908 40 A HA -0.328 nan 4.320 nan 0.000 0.218 40 A C 2.060 179.630 177.584 -0.023 0.000 1.181 40 A CA 3.472 55.513 52.037 0.006 0.000 0.627 40 A CB -1.088 17.957 19.000 0.076 0.000 0.818 40 A HN 0.610 8.791 8.150 0.053 0.000 0.445 41 G N -1.750 107.017 108.800 -0.055 0.000 2.459 41 G HA2 -0.387 nan 3.960 nan 0.000 0.217 41 G HA3 -0.387 nan 3.960 nan 0.000 0.217 41 G C 1.410 176.244 174.900 -0.110 0.000 1.183 41 G CA 2.258 47.285 45.100 -0.122 0.000 0.776 41 G HN 0.112 8.289 8.290 -0.048 0.085 0.552 42 H N 2.553 121.632 119.070 0.015 0.000 2.387 42 H HA -0.160 nan 4.556 nan 0.000 0.299 42 H C 2.640 177.970 175.328 0.004 0.000 1.090 42 H CA 3.171 59.229 56.048 0.016 0.000 1.332 42 H CB -0.209 29.573 29.762 0.033 0.000 1.386 42 H HN -0.318 7.843 8.280 -0.198 0.000 0.516 43 M N -1.086 118.575 119.600 0.103 0.000 2.117 43 M HA -0.283 nan 4.480 nan 0.000 0.262 43 M C 2.389 178.688 176.300 -0.003 0.000 1.065 43 M CA 1.991 57.308 55.300 0.029 0.000 1.114 43 M CB -1.595 30.983 32.600 -0.037 0.000 1.361 43 M HN 0.360 8.641 8.290 0.101 0.070 0.408 44 T N 2.899 117.437 114.554 -0.027 0.000 2.665 44 T HA -0.398 nan 4.350 nan 0.000 0.268 44 T C 2.233 176.927 174.700 -0.010 0.000 1.035 44 T CA 5.250 67.325 62.100 -0.041 0.000 1.151 44 T CB -0.804 68.033 68.868 -0.051 0.000 0.862 44 T HN 0.340 8.561 8.240 -0.032 0.000 0.438 45 E N 1.170 121.378 120.200 0.015 0.000 2.038 45 E HA -0.339 nan 4.350 nan 0.000 0.195 45 E C 2.281 178.899 176.600 0.030 0.000 1.000 45 E CA 3.011 59.429 56.400 0.031 0.000 0.803 45 E CB -0.603 29.139 29.700 0.069 0.000 0.750 45 E HN -0.443 7.927 8.360 0.017 0.000 0.448 46 I N 0.200 120.794 120.570 0.040 0.000 2.163 46 I HA -0.579 nan 4.170 nan 0.000 0.243 46 I C 2.307 178.434 176.117 0.016 0.000 1.085 46 I CA 3.864 65.183 61.300 0.031 0.000 1.347 46 I CB -0.178 37.846 38.000 0.040 0.000 1.044 46 I HN 0.080 8.325 8.210 0.058 0.000 0.408 47 M N -1.931 117.673 119.600 0.005 0.000 2.159 47 M HA -0.536 nan 4.480 nan 0.000 0.263 47 M C 2.362 178.660 176.300 -0.004 0.000 1.063 47 M CA 4.219 59.516 55.300 -0.005 0.000 1.110 47 M CB -0.328 32.258 32.600 -0.023 0.000 1.374 47 M HN 0.146 8.439 8.290 0.004 0.000 0.411 48 Q N -0.674 119.125 119.800 -0.003 0.000 2.119 48 Q HA -0.244 nan 4.340 nan 0.000 0.201 48 Q C 3.278 179.281 176.000 0.004 0.000 0.972 48 Q CA 2.955 58.758 55.803 -0.001 0.000 0.847 48 Q CB -0.043 28.694 28.738 -0.001 0.000 0.903 48 Q HN -0.094 8.100 8.270 -0.003 0.075 0.433 49 L N -0.398 120.830 121.223 0.009 0.000 2.275 49 L HA -0.278 nan 4.340 nan 0.000 0.215 49 L C 1.403 178.279 176.870 0.009 0.000 1.119 49 L CA 2.774 57.620 54.840 0.010 0.000 0.790 49 L CB -0.094 41.974 42.059 0.014 0.000 0.919 49 L HN 0.088 8.242 8.230 0.011 0.083 0.443 50 L N -4.741 116.487 121.223 0.008 0.000 2.591 50 L HA -0.026 nan 4.340 nan 0.000 0.228 50 L C -0.145 176.728 176.870 0.005 0.000 1.133 50 L CA 0.085 54.930 54.840 0.008 0.000 0.880 50 L CB 0.063 42.127 42.059 0.009 0.000 1.033 50 L HN -0.574 7.513 8.230 0.008 0.148 0.450 51 N N -3.840 114.862 118.700 0.003 0.000 2.818 51 N HA -0.326 nan 4.740 nan 0.000 0.250 51 N C -0.566 174.943 175.510 -0.001 0.000 1.108 51 N CA 1.120 54.171 53.050 0.001 0.000 0.745 51 N CB -1.692 36.797 38.487 0.002 0.000 1.104 51 N HN -0.164 8.005 8.380 0.003 0.213 0.557 52 L N -0.349 120.872 121.223 -0.003 0.000 2.380 52 L HA 0.028 nan 4.340 nan 0.000 0.273 52 L C 0.243 177.107 176.870 -0.009 0.000 1.138 52 L CA -0.020 54.816 54.840 -0.007 0.000 0.832 52 L CB 0.461 42.514 42.059 -0.010 0.000 1.124 52 L HN -0.508 7.697 8.230 -0.003 0.024 0.454 53 D N 3.968 124.363 120.400 -0.009 0.000 2.455 53 D HA -0.008 nan 4.640 nan 0.000 0.234 53 D C 0.810 177.101 176.300 -0.014 0.000 1.224 53 D CA -0.829 53.165 54.000 -0.009 0.000 0.999 53 D CB -0.781 40.015 40.800 -0.006 0.000 1.072 53 D HN 0.306 8.671 8.370 -0.008 0.000 0.514 54 L N 4.024 125.237 121.223 -0.018 0.000 2.551 54 L HA -0.240 nan 4.340 nan 0.000 0.230 54 L C 0.501 177.359 176.870 -0.019 0.000 1.163 54 L CA 1.646 56.471 54.840 -0.026 0.000 0.826 54 L CB -0.638 41.401 42.059 -0.034 0.000 0.943 54 L HN -0.159 8.033 8.230 -0.016 0.028 0.452 55 A N -2.483 120.330 122.820 -0.011 0.000 2.169 55 A HA -0.034 nan 4.320 nan 0.000 0.212 55 A C 0.100 177.681 177.584 -0.005 0.000 1.153 55 A CA -0.169 51.865 52.037 -0.006 0.000 0.756 55 A CB 0.479 19.477 19.000 -0.003 0.000 0.813 55 A HN -0.589 7.697 8.150 -0.010 -0.142 0.471 56 D N 0.067 120.463 120.400 -0.008 0.000 2.417 56 D HA -0.136 nan 4.640 nan 0.000 0.250 56 D C 1.060 177.357 176.300 -0.006 0.000 1.166 56 D CA 0.674 54.670 54.000 -0.006 0.000 0.881 56 D CB 1.550 42.345 40.800 -0.008 0.000 1.164 56 D HN -0.564 7.642 8.370 -0.011 0.157 0.467 57 D N 6.130 126.529 120.400 -0.002 0.000 2.170 57 D HA -0.428 nan 4.640 nan 0.000 0.193 57 D C 1.301 177.601 176.300 -0.000 0.000 1.004 57 D CA 3.368 57.369 54.000 0.001 0.000 0.860 57 D CB -0.398 40.403 40.800 0.001 0.000 0.931 57 D HN 0.483 8.852 8.370 -0.002 0.000 0.448 58 S N -0.028 115.669 115.700 -0.005 0.000 2.329 58 S HA -0.156 nan 4.470 nan 0.000 0.215 58 S C 2.252 176.843 174.600 -0.015 0.000 1.031 58 S CA 2.436 60.631 58.200 -0.008 0.000 0.985 58 S CB 0.267 63.461 63.200 -0.009 0.000 0.917 58 S HN -0.756 7.697 8.310 -0.005 -0.146 0.441 59 L N 1.793 123.003 121.223 -0.020 0.000 2.129 59 L HA -0.402 nan 4.340 nan 0.000 0.212 59 L C 2.489 179.329 176.870 -0.051 0.000 1.087 59 L CA 2.541 57.361 54.840 -0.033 0.000 0.757 59 L CB -0.277 41.765 42.059 -0.029 0.000 0.896 59 L HN -0.660 7.786 8.230 -0.016 -0.226 0.434 60 M N -0.562 119.016 119.600 -0.036 0.000 2.116 60 M HA -0.483 nan 4.480 nan 0.000 0.255 60 M C 1.226 177.479 176.300 -0.078 0.000 1.075 60 M CA 3.461 58.738 55.300 -0.039 0.000 1.087 60 M CB 0.018 32.618 32.600 0.001 0.000 1.340 60 M HN 0.106 8.363 8.290 -0.022 0.020 0.402 61 E N -5.175 115.003 120.200 -0.036 0.000 2.474 61 E HA 0.122 nan 4.350 nan 0.000 0.195 61 E C 1.159 177.697 176.600 -0.103 0.000 1.039 61 E CA 0.339 56.737 56.400 -0.003 0.000 0.881 61 E CB 0.290 30.072 29.700 0.136 0.000 0.970 61 E HN -0.580 7.752 8.360 -0.016 0.018 0.486 62 T N 3.310 117.788 114.554 -0.126 0.000 2.684 62 T HA -0.102 nan 4.350 nan 0.000 0.267 62 T C -0.766 173.835 174.700 -0.165 0.000 1.036 62 T CA 6.817 68.848 62.100 -0.115 0.000 1.148 62 T CB -2.257 66.558 68.868 -0.088 0.000 0.863 62 T HN -0.101 7.912 8.240 -0.111 0.161 0.436 63 P HA -0.189 nan 4.420 nan 0.000 0.216 63 P C 1.704 178.896 177.300 -0.180 0.000 1.150 63 P CA 3.427 66.384 63.100 -0.238 0.000 0.837 63 P CB -0.231 31.296 31.700 -0.289 0.000 0.786 64 H N -2.214 116.824 119.070 -0.053 0.000 2.299 64 H HA -0.237 nan 4.556 nan 0.000 0.302 64 H C 2.647 177.938 175.328 -0.062 0.000 1.078 64 H CA 3.727 59.746 56.048 -0.048 0.000 1.323 64 H CB -0.262 29.479 29.762 -0.034 0.000 1.381 64 H HN -0.780 7.134 8.280 -0.579 0.019 0.498 65 R N -0.535 119.988 120.500 0.039 0.000 2.091 65 R HA -0.399 nan 4.340 nan 0.000 0.238 65 R C 2.637 178.889 176.300 -0.081 0.000 1.136 65 R CA 3.667 59.757 56.100 -0.016 0.000 0.959 65 R CB -0.227 30.058 30.300 -0.026 0.000 0.856 65 R HN -0.090 8.198 8.270 0.031 0.000 0.437 66 I N -0.751 119.729 120.570 -0.149 0.000 2.202 66 I HA -0.480 nan 4.170 nan 0.000 0.242 66 I C 1.424 177.306 176.117 -0.391 0.000 1.091 66 I CA 3.711 64.822 61.300 -0.316 0.000 1.368 66 I CB -0.391 37.387 38.000 -0.369 0.000 1.058 66 I HN 0.358 8.489 8.210 -0.131 0.000 0.410 67 A N -0.406 122.286 122.820 -0.213 0.000 1.865 67 A HA -0.420 nan 4.320 nan 0.000 0.217 67 A C 1.517 179.100 177.584 -0.001 0.000 1.191 67 A CA 3.565 55.550 52.037 -0.086 0.000 0.623 67 A CB -1.107 17.896 19.000 0.005 0.000 0.826 67 A HN 0.025 8.084 8.150 -0.152 0.000 0.444 68 K N -1.201 119.198 120.400 -0.002 0.000 2.032 68 K HA -0.374 nan 4.320 nan 0.000 0.209 68 K C 1.981 178.593 176.600 0.018 0.000 1.048 68 K CA 3.091 59.388 56.287 0.017 0.000 0.927 68 K CB -0.060 32.445 32.500 0.008 0.000 0.712 68 K HN -0.234 8.011 8.250 -0.008 0.000 0.441 69 M N -0.136 119.455 119.600 -0.015 0.000 2.065 69 M HA -0.448 nan 4.480 nan 0.000 0.259 69 M C 2.552 178.891 176.300 0.064 0.000 1.069 69 M CA 3.753 59.048 55.300 -0.009 0.000 1.110 69 M CB 0.012 32.588 32.600 -0.040 0.000 1.328 69 M HN -0.130 8.129 8.290 -0.051 0.000 0.405 70 Y N -2.167 118.085 120.300 -0.079 0.000 2.070 70 Y HA -0.406 nan 4.550 nan 0.000 0.280 70 Y C 2.726 178.683 175.900 0.095 0.000 1.148 70 Y CA 1.677 59.767 58.100 -0.016 0.000 1.125 70 Y CB -1.245 37.356 38.460 0.235 0.000 0.975 70 Y HN 0.021 8.370 8.280 0.115 0.000 0.492 71 V N -1.061 119.019 119.914 0.277 0.000 2.270 71 V HA -0.392 nan 4.120 nan 0.000 0.245 71 V C 1.681 177.836 176.094 0.100 0.000 1.043 71 V CA 3.390 65.797 62.300 0.179 0.000 1.014 71 V CB -0.654 31.253 31.823 0.141 0.000 0.645 71 V HN -0.062 8.287 8.190 0.264 0.000 0.447 72 D N -3.238 117.201 120.400 0.064 0.000 2.216 72 D HA 0.059 nan 4.640 nan 0.000 0.208 72 D C 0.826 177.127 176.300 0.001 0.000 0.960 72 D CA 2.043 56.061 54.000 0.030 0.000 0.861 72 D CB 0.491 41.302 40.800 0.019 0.000 0.985 72 D HN 0.102 8.407 8.370 0.067 0.106 0.493 73 E N -0.760 119.428 120.200 -0.021 0.000 2.611 73 E HA 0.097 nan 4.350 nan 0.000 0.284 73 E C 2.273 178.796 176.600 -0.128 0.000 0.800 73 E CA 0.633 56.993 56.400 -0.065 0.000 1.264 73 E CB 0.976 30.633 29.700 -0.071 0.000 1.735 73 E HN -0.546 7.716 8.360 -0.005 0.096 0.526 74 I N -2.737 117.691 120.570 -0.236 0.000 2.479 74 I HA -0.362 nan 4.170 nan 0.000 0.258 74 I C 0.359 176.212 176.117 -0.440 0.000 1.165 74 I CA 2.910 63.962 61.300 -0.413 0.000 1.422 74 I CB 0.070 37.693 38.000 -0.628 0.000 1.087 74 I HN -0.457 7.624 8.210 -0.214 0.000 0.441 75 F N -3.991 115.876 119.950 -0.138 0.000 2.683 75 F HA 0.400 nan 4.527 nan 0.000 0.306 75 F C 0.844 176.543 175.800 -0.169 0.000 1.102 75 F CA -2.927 54.958 58.000 -0.192 0.000 1.244 75 F CB -0.123 38.754 39.000 -0.205 0.000 1.029 75 F HN -0.654 7.509 8.300 -0.170 0.035 0.545 76 S N 2.666 118.364 115.700 -0.004 0.000 2.440 76 S HA -0.274 nan 4.470 nan 0.000 0.238 76 S C 2.641 177.157 174.600 -0.141 0.000 1.010 76 S CA 3.610 61.790 58.200 -0.033 0.000 0.972 76 S CB -0.790 62.398 63.200 -0.021 0.000 0.774 76 S HN 0.270 8.398 8.310 -0.041 0.157 0.501 77 G N 1.402 110.001 108.800 -0.335 0.000 2.535 77 G HA2 -0.194 nan 3.960 nan 0.000 0.218 77 G HA3 -0.194 nan 3.960 nan 0.000 0.218 77 G C 0.315 174.712 174.900 -0.838 0.000 1.122 77 G CA 1.383 45.923 45.100 -0.932 0.000 0.769 77 G HN 0.055 8.153 8.290 -0.254 0.040 0.549 78 L N -2.164 118.842 121.223 -0.362 0.000 2.376 78 L HA -0.209 nan 4.340 nan 0.000 0.219 78 L C -0.152 176.646 176.870 -0.120 0.000 1.133 78 L CA 1.006 55.714 54.840 -0.220 0.000 0.816 78 L CB 0.016 42.009 42.059 -0.111 0.000 0.933 78 L HN -0.416 7.519 8.230 -0.229 0.158 0.449 79 D N -1.531 118.826 120.400 -0.072 0.000 2.392 79 D HA 0.147 nan 4.640 nan 0.000 0.228 79 D C -0.169 176.218 176.300 0.145 0.000 1.074 79 D CA -1.773 52.261 54.000 0.057 0.000 0.838 79 D CB 0.680 41.519 40.800 0.065 0.000 1.067 79 D HN -0.616 7.537 8.370 -0.102 0.155 0.511 80 Y N 5.215 125.603 120.300 0.148 0.000 2.680 80 Y HA -0.315 nan 4.550 nan 0.000 0.303 80 Y C 0.895 176.840 175.900 0.075 0.000 1.166 80 Y CA 1.993 60.185 58.100 0.152 0.000 1.344 80 Y CB -0.670 37.775 38.460 -0.025 0.000 1.002 80 Y HN 0.582 9.092 8.280 0.384 0.000 0.537 81 A N -0.108 122.820 122.820 0.180 0.000 2.119 81 A HA -0.152 nan 4.320 nan 0.000 0.217 81 A C 0.857 178.498 177.584 0.095 0.000 1.153 81 A CA 2.122 54.225 52.037 0.110 0.000 0.692 81 A CB -0.729 18.319 19.000 0.080 0.000 0.799 81 A HN -0.166 8.304 8.150 0.172 -0.217 0.458 82 N N -2.459 116.319 118.700 0.129 0.000 2.322 82 N HA 0.033 nan 4.740 nan 0.000 0.194 82 N C -0.851 174.645 175.510 -0.022 0.000 1.126 82 N CA -0.329 52.785 53.050 0.106 0.000 0.845 82 N CB 0.913 39.508 38.487 0.179 0.000 0.976 82 N HN -0.265 8.071 8.380 0.184 0.154 0.475 83 F N 2.997 122.718 119.950 -0.382 0.000 2.572 83 F HA -0.090 nan 4.527 nan 0.000 0.370 83 F C -1.757 173.797 175.800 -0.411 0.000 1.103 83 F CA -1.617 55.876 58.000 -0.845 0.000 1.286 83 F CB 1.086 39.707 39.000 -0.631 0.000 1.105 83 F HN -0.759 7.389 8.300 0.061 0.188 0.583 84 P HA 0.020 nan 4.420 nan 0.000 0.270 84 P C -1.993 175.191 177.300 -0.193 0.000 1.223 84 P CA -0.579 62.270 63.100 -0.418 0.000 0.785 84 P CB 0.773 32.185 31.700 -0.480 0.000 0.923 85 K N -0.441 119.903 120.400 -0.093 0.000 2.312 85 K HA 0.047 nan 4.320 nan 0.000 0.287 85 K C -0.658 175.928 176.600 -0.025 0.000 1.062 85 K CA -0.346 55.930 56.287 -0.018 0.000 0.934 85 K CB 0.495 32.986 32.500 -0.015 0.000 1.027 85 K HN 0.156 8.343 8.250 -0.104 0.000 0.478 86 I N 3.321 123.905 120.570 0.022 0.000 2.385 86 I HA 0.052 nan 4.170 nan 0.000 0.294 86 I C -0.816 175.311 176.117 0.016 0.000 0.988 86 I CA -0.768 60.543 61.300 0.018 0.000 1.265 86 I CB 1.437 39.478 38.000 0.070 0.000 1.388 86 I HN 0.261 8.509 8.210 0.063 0.000 0.480 87 T N 5.005 119.563 114.554 0.006 0.000 2.848 87 T HA 0.357 nan 4.350 nan 0.000 0.285 87 T C -1.741 172.968 174.700 0.014 0.000 0.995 87 T CA -1.253 60.853 62.100 0.011 0.000 0.970 87 T CB 1.705 70.578 68.868 0.008 0.000 0.976 87 T HN 0.124 8.362 8.240 -0.003 0.000 0.441 88 L N 3.001 124.235 121.223 0.020 0.000 2.381 88 L HA 0.951 nan 4.340 nan 0.000 0.268 88 L C -0.646 176.242 176.870 0.031 0.000 0.997 88 L CA -1.297 53.559 54.840 0.027 0.000 0.818 88 L CB 2.728 44.802 42.059 0.025 0.000 1.310 88 L HN 0.164 8.406 8.230 0.020 0.000 0.416 89 I N -1.672 118.922 120.570 0.040 0.000 2.493 89 I HA 0.447 nan 4.170 nan 0.000 0.298 89 I C -1.016 175.126 176.117 0.042 0.000 0.998 89 I CA -1.868 59.454 61.300 0.037 0.000 1.137 89 I CB 3.117 41.139 38.000 0.036 0.000 1.310 89 I HN 0.913 9.153 8.210 0.050 0.000 0.445 90 E N 4.734 124.954 120.200 0.033 0.000 2.415 90 E HA -0.253 nan 4.350 nan 0.000 0.263 90 E C -0.205 176.416 176.600 0.036 0.000 0.995 90 E CA 0.453 56.872 56.400 0.033 0.000 0.915 90 E CB 0.628 30.342 29.700 0.025 0.000 0.951 90 E HN 0.439 8.816 8.360 0.028 0.000 0.449 91 N N 8.129 126.854 118.700 0.041 0.000 3.027 91 N HA -0.069 nan 4.740 nan 0.000 0.309 91 N C 0.467 175.993 175.510 0.027 0.000 1.222 91 N CA -0.804 52.270 53.050 0.040 0.000 1.187 91 N CB -1.150 37.366 38.487 0.048 0.000 1.458 91 N HN 0.263 8.669 8.380 0.043 0.000 0.535 92 K N 3.461 123.875 120.400 0.023 0.000 2.167 92 K HA -0.180 nan 4.320 nan 0.000 0.203 92 K C 0.743 177.352 176.600 0.014 0.000 1.052 92 K CA 2.760 59.058 56.287 0.017 0.000 0.956 92 K CB -0.030 32.479 32.500 0.016 0.000 0.735 92 K HN 0.162 8.367 8.250 0.026 0.060 0.451 93 M N -3.768 115.841 119.600 0.015 0.000 2.629 93 M HA -0.133 nan 4.480 nan 0.000 0.257 93 M C -0.616 175.688 176.300 0.007 0.000 1.071 93 M CA 0.115 55.421 55.300 0.011 0.000 1.077 93 M CB -0.605 32.002 32.600 0.011 0.000 1.423 93 M HN -0.568 7.708 8.290 0.019 0.025 0.508 94 K N -4.350 116.056 120.400 0.009 0.000 3.148 94 K HA -0.396 nan 4.320 nan 0.000 0.267 94 K C -0.503 176.097 176.600 -0.001 0.000 0.996 94 K CA 0.005 56.295 56.287 0.006 0.000 0.737 94 K CB -2.664 29.838 32.500 0.004 0.000 1.308 94 K HN -0.550 7.577 8.250 0.013 0.132 0.470 95 V N -0.624 119.288 119.914 -0.002 0.000 2.521 95 V HA -0.130 nan 4.120 nan 0.000 0.286 95 V C 0.021 176.101 176.094 -0.022 0.000 1.034 95 V CA 1.398 63.687 62.300 -0.017 0.000 1.045 95 V CB -0.034 31.772 31.823 -0.028 0.000 0.974 95 V HN -0.290 8.218 8.190 0.005 -0.315 0.480 96 D N 3.474 123.857 120.400 -0.027 0.000 2.540 96 D HA 0.053 nan 4.640 nan 0.000 0.229 96 D C -0.539 175.735 176.300 -0.043 0.000 1.250 96 D CA -0.209 53.773 54.000 -0.030 0.000 0.817 96 D CB 0.763 41.550 40.800 -0.022 0.000 1.060 96 D HN 0.253 8.608 8.370 -0.025 0.000 0.508 97 E N 0.036 120.206 120.200 -0.049 0.000 2.263 97 E HA 0.161 nan 4.350 nan 0.000 0.264 97 E C -0.995 175.567 176.600 -0.065 0.000 0.923 97 E CA -1.412 54.960 56.400 -0.046 0.000 0.802 97 E CB 1.986 31.670 29.700 -0.027 0.000 1.228 97 E HN -0.393 7.879 8.360 -0.051 0.058 0.417 98 M N -1.131 118.453 119.600 -0.027 0.000 2.248 98 M HA 0.247 nan 4.480 nan 0.000 0.337 98 M C -0.534 175.730 176.300 -0.060 0.000 1.121 98 M CA 0.626 55.923 55.300 -0.006 0.000 1.155 98 M CB 0.685 33.416 32.600 0.219 0.000 1.514 98 M HN 0.055 8.339 8.290 -0.009 0.000 0.452 99 V N 3.731 123.529 119.914 -0.193 0.000 2.417 99 V HA 0.361 nan 4.120 nan 0.000 0.291 99 V C -1.049 175.033 176.094 -0.019 0.000 1.024 99 V CA -0.465 61.742 62.300 -0.156 0.000 0.861 99 V CB 1.447 33.078 31.823 -0.319 0.000 0.985 99 V HN 0.574 8.558 8.190 -0.343 0.000 0.436 100 T N 7.782 122.366 114.554 0.050 0.000 2.812 100 T HA 0.504 nan 4.350 nan 0.000 0.282 100 T C -0.978 173.765 174.700 0.071 0.000 0.990 100 T CA -0.824 61.337 62.100 0.101 0.000 0.960 100 T CB 1.052 69.987 68.868 0.113 0.000 0.948 100 T HN 0.159 8.417 8.240 0.030 0.000 0.438 101 V N 8.227 128.195 119.914 0.091 0.000 2.357 101 V HA 0.398 nan 4.120 nan 0.000 0.284 101 V C -1.592 174.525 176.094 0.038 0.000 1.018 101 V CA -1.063 61.272 62.300 0.057 0.000 0.841 101 V CB 1.070 32.938 31.823 0.074 0.000 0.991 101 V HN 1.156 9.420 8.190 0.124 0.000 0.437 102 R N 4.735 125.227 120.500 -0.013 0.000 2.787 102 R HA 0.500 nan 4.340 nan 0.000 0.271 102 R C -0.469 175.812 176.300 -0.032 0.000 0.993 102 R CA -1.315 54.760 56.100 -0.042 0.000 0.993 102 R CB 1.904 32.108 30.300 -0.160 0.000 1.155 102 R HN 0.303 8.556 8.270 -0.029 0.000 0.486 103 D N -2.470 117.923 120.400 -0.012 0.000 2.723 103 D HA -0.347 nan 4.640 nan 0.000 0.236 103 D C -0.260 176.044 176.300 0.006 0.000 1.138 103 D CA 1.589 55.590 54.000 0.002 0.000 0.676 103 D CB -1.415 39.388 40.800 0.004 0.000 1.069 103 D HN 0.185 8.553 8.370 -0.004 0.000 0.430 104 I N 0.064 120.642 120.570 0.013 0.000 2.517 104 I HA -0.152 nan 4.170 nan 0.000 0.285 104 I C 0.308 176.432 176.117 0.012 0.000 1.106 104 I CA 0.389 61.698 61.300 0.015 0.000 1.402 104 I CB 0.130 38.145 38.000 0.025 0.000 1.399 104 I HN 0.145 8.366 8.210 0.018 0.000 0.535 105 T N 9.641 124.199 114.554 0.007 0.000 2.908 105 T HA -0.029 nan 4.350 nan 0.000 0.301 105 T C -0.926 173.776 174.700 0.003 0.000 1.019 105 T CA 1.418 63.520 62.100 0.003 0.000 1.152 105 T CB -0.293 68.574 68.868 -0.001 0.000 0.966 105 T HN 0.430 8.673 8.240 0.006 0.000 0.540 106 L N 8.219 129.443 121.223 0.001 0.000 2.441 106 L HA 0.499 nan 4.340 nan 0.000 0.270 106 L C -2.421 174.442 176.870 -0.012 0.000 0.973 106 L CA -0.206 54.633 54.840 -0.001 0.000 0.842 106 L CB 3.773 45.837 42.059 0.008 0.000 1.239 106 L HN 0.310 8.540 8.230 0.000 0.000 0.406 107 T N 1.761 116.301 114.554 -0.023 0.000 2.840 107 T HA 0.610 nan 4.350 nan 0.000 0.287 107 T C -1.363 173.308 174.700 -0.049 0.000 0.991 107 T CA -1.896 60.182 62.100 -0.036 0.000 0.964 107 T CB 1.256 70.096 68.868 -0.046 0.000 0.954 107 T HN 0.082 8.308 8.240 -0.024 0.000 0.438 108 S N 3.771 119.442 115.700 -0.049 0.000 2.851 108 S HA 0.654 nan 4.470 nan 0.000 0.317 108 S C -1.836 172.736 174.600 -0.047 0.000 1.144 108 S CA -1.972 56.200 58.200 -0.047 0.000 0.862 108 S CB 2.746 65.932 63.200 -0.023 0.000 1.259 108 S HN 0.705 8.987 8.310 -0.046 0.000 0.564 109 T N 3.281 117.822 114.554 -0.021 0.000 2.881 109 T HA 0.557 nan 4.350 nan 0.000 0.290 109 T C -1.272 173.468 174.700 0.066 0.000 1.000 109 T CA -0.662 61.438 62.100 -0.000 0.000 0.978 109 T CB 2.008 70.848 68.868 -0.047 0.000 0.997 109 T HN -0.150 8.088 8.240 -0.003 0.000 0.443 110 S N 5.577 121.368 115.700 0.152 0.000 2.531 110 S HA 0.234 nan 4.470 nan 0.000 0.279 110 S C 1.235 176.006 174.600 0.285 0.000 1.305 110 S CA 0.014 58.368 58.200 0.257 0.000 1.058 110 S CB 0.941 64.359 63.200 0.363 0.000 0.899 110 S HN 0.770 9.175 8.310 0.158 0.000 0.493 111 E N 6.004 126.352 120.200 0.247 0.000 2.347 111 E HA -0.242 nan 4.350 nan 0.000 0.196 111 E C 0.856 177.553 176.600 0.162 0.000 1.008 111 E CA 2.068 58.596 56.400 0.212 0.000 0.852 111 E CB -0.283 29.434 29.700 0.028 0.000 0.783 111 E HN 0.525 8.932 8.360 0.243 0.098 0.505 112 H N -2.565 116.566 119.070 0.102 0.000 2.436 112 H HA -0.062 nan 4.556 nan 0.000 0.294 112 H C 0.661 175.789 175.328 -0.333 0.000 1.048 112 H CA 2.347 58.318 56.048 -0.128 0.000 1.353 112 H CB 0.615 30.270 29.762 -0.178 0.000 1.414 112 H HN 0.145 8.643 8.280 0.458 0.056 0.536 113 H N -4.047 115.211 119.070 0.313 0.000 3.540 113 H HA 0.097 nan 4.556 nan 0.000 0.259 113 H C -0.424 175.114 175.328 0.351 0.000 1.197 113 H CA -0.938 55.251 56.048 0.235 0.000 1.136 113 H CB 2.552 32.430 29.762 0.192 0.000 1.605 113 H HN -0.818 7.712 8.280 0.416 0.000 0.657 114 F N -1.102 118.965 119.950 0.195 0.000 3.074 114 F HA -0.391 nan 4.527 nan 0.000 0.287 114 F C -1.187 174.718 175.800 0.174 0.000 0.932 114 F CA 1.276 59.380 58.000 0.174 0.000 0.995 114 F CB -2.997 36.090 39.000 0.146 0.000 0.966 114 F HN -0.232 8.484 8.300 0.692 0.000 0.721 115 V N -0.802 119.301 119.914 0.314 0.000 2.715 115 V HA 0.208 nan 4.120 nan 0.000 0.310 115 V C 0.032 176.218 176.094 0.153 0.000 1.054 115 V CA -1.524 60.904 62.300 0.214 0.000 0.928 115 V CB 3.486 35.448 31.823 0.232 0.000 1.007 115 V HN -0.736 7.665 8.190 0.350 0.000 0.437 116 T N 7.086 121.688 114.554 0.079 0.000 2.923 116 T HA -0.054 nan 4.350 nan 0.000 0.304 116 T C -0.800 173.991 174.700 0.153 0.000 1.044 116 T CA 2.279 64.400 62.100 0.036 0.000 1.141 116 T CB -0.356 68.423 68.868 -0.148 0.000 1.023 116 T HN 0.436 8.698 8.240 0.037 0.000 0.533 117 I N 6.199 126.798 120.570 0.049 0.000 2.439 117 I HA 0.406 nan 4.170 nan 0.000 0.285 117 I C -2.532 173.577 176.117 -0.013 0.000 1.021 117 I CA -0.665 60.600 61.300 -0.058 0.000 1.091 117 I CB 2.628 40.509 38.000 -0.197 0.000 1.242 117 I HN 0.444 8.655 8.210 0.002 0.000 0.439 118 D N 8.030 128.460 120.400 0.050 0.000 2.408 118 D HA 0.782 nan 4.640 nan 0.000 0.243 118 D C -1.696 174.608 176.300 0.007 0.000 1.075 118 D CA -1.800 52.233 54.000 0.055 0.000 0.832 118 D CB 3.028 43.926 40.800 0.162 0.000 1.162 118 D HN 0.447 8.858 8.370 0.069 0.000 0.515 119 G N 3.231 112.026 108.800 -0.009 0.000 2.706 119 G HA2 0.688 nan 3.960 nan 0.000 0.307 119 G HA3 0.688 nan 3.960 nan 0.000 0.307 119 G C -2.928 171.969 174.900 -0.004 0.000 1.307 119 G CA 0.159 45.251 45.100 -0.013 0.000 0.790 119 G HN 0.785 9.070 8.290 -0.008 0.000 0.503 120 K N -1.940 118.459 120.400 -0.001 0.000 2.501 120 K HA 0.724 nan 4.320 nan 0.000 0.252 120 K C -2.248 174.362 176.600 0.016 0.000 0.934 120 K CA -1.078 55.212 56.287 0.006 0.000 0.797 120 K CB 4.963 37.464 32.500 0.001 0.000 1.270 120 K HN 0.635 8.883 8.250 -0.003 0.000 0.431 121 A N 2.804 125.640 122.820 0.026 0.000 2.337 121 A HA 0.888 nan 4.320 nan 0.000 0.331 121 A C -1.799 175.816 177.584 0.051 0.000 1.137 121 A CA -2.063 49.999 52.037 0.042 0.000 0.807 121 A CB 2.941 21.968 19.000 0.045 0.000 1.250 121 A HN 0.741 8.798 8.150 0.022 0.106 0.468 122 T N 3.362 117.965 114.554 0.082 0.000 2.847 122 T HA 0.625 nan 4.350 nan 0.000 0.291 122 T C -1.756 173.058 174.700 0.191 0.000 0.998 122 T CA -0.077 62.089 62.100 0.110 0.000 0.967 122 T CB 1.271 70.182 68.868 0.072 0.000 0.954 122 T HN 0.454 8.751 8.240 0.095 0.000 0.441 123 V N 6.786 126.789 119.914 0.149 0.000 2.604 123 V HA 0.980 nan 4.120 nan 0.000 0.305 123 V C -2.347 173.825 176.094 0.129 0.000 1.043 123 V CA -1.795 60.564 62.300 0.099 0.000 0.888 123 V CB 3.310 35.165 31.823 0.054 0.000 0.995 123 V HN 0.925 9.188 8.190 0.121 0.000 0.429 124 A N 5.057 127.870 122.820 -0.012 0.000 2.549 124 A HA 1.094 nan 4.320 nan 0.000 0.297 124 A C -3.044 174.507 177.584 -0.055 0.000 1.061 124 A CA -0.993 51.058 52.037 0.023 0.000 0.690 124 A CB 3.499 22.554 19.000 0.091 0.000 1.287 124 A HN 0.487 8.506 8.150 -0.218 0.000 0.402 125 Y N -2.868 117.446 120.300 0.024 0.000 2.609 125 Y HA 0.825 nan 4.550 nan 0.000 0.336 125 Y C -3.038 173.007 175.900 0.242 0.000 1.129 125 Y CA -2.241 55.947 58.100 0.147 0.000 1.040 125 Y CB 2.851 41.343 38.460 0.052 0.000 1.310 125 Y HN 0.569 8.904 8.280 0.092 0.000 0.460 126 I N 1.990 122.694 120.570 0.223 0.000 2.328 126 I HA 0.255 nan 4.170 nan 0.000 0.287 126 I C -2.164 173.989 176.117 0.060 0.000 1.012 126 I CA -3.027 58.279 61.300 0.010 0.000 1.195 126 I CB 0.247 38.250 38.000 0.004 0.000 1.350 126 I HN -0.364 8.111 8.210 0.443 0.000 0.464 127 P HA -0.111 nan 4.420 nan 0.000 0.264 127 P C -2.076 175.280 177.300 0.093 0.000 1.193 127 P CA 0.091 63.254 63.100 0.104 0.000 0.763 127 P CB 0.452 32.161 31.700 0.016 0.000 0.810 128 K N 5.506 125.980 120.400 0.123 0.000 3.533 128 K HA -0.001 nan 4.320 nan 0.000 0.215 128 K C 0.336 176.973 176.600 0.063 0.000 1.143 128 K CA 0.719 57.052 56.287 0.075 0.000 1.479 128 K CB 1.173 33.718 32.500 0.074 0.000 2.075 128 K HN 0.308 8.664 8.250 0.176 0.000 0.476 129 D N -2.390 118.047 120.400 0.061 0.000 2.271 129 D HA 0.145 nan 4.640 nan 0.000 0.206 129 D C -0.753 175.580 176.300 0.056 0.000 0.967 129 D CA 1.747 55.775 54.000 0.048 0.000 0.867 129 D CB 1.418 42.239 40.800 0.036 0.000 0.960 129 D HN 0.319 8.727 8.370 0.065 0.000 0.509 130 S N -3.748 111.998 115.700 0.077 0.000 2.627 130 S HA 0.630 nan 4.470 nan 0.000 0.283 130 S C -1.675 173.007 174.600 0.138 0.000 1.127 130 S CA -1.189 57.060 58.200 0.082 0.000 0.863 130 S CB 3.319 66.554 63.200 0.058 0.000 1.121 130 S HN -0.473 7.891 8.310 0.090 0.000 0.479 131 V N 0.117 120.111 119.914 0.132 0.000 2.417 131 V HA 0.505 nan 4.120 nan 0.000 0.291 131 V C -1.268 174.912 176.094 0.144 0.000 1.024 131 V CA -1.095 61.325 62.300 0.200 0.000 0.861 131 V CB 1.920 33.826 31.823 0.139 0.000 0.985 131 V HN 0.716 8.963 8.190 0.094 0.000 0.436 132 I N 6.998 127.656 120.570 0.146 0.000 2.612 132 I HA 0.393 nan 4.170 nan 0.000 0.295 132 I C -0.308 175.848 176.117 0.066 0.000 1.011 132 I CA -1.288 60.033 61.300 0.036 0.000 1.326 132 I CB 2.661 40.599 38.000 -0.104 0.000 1.427 132 I HN -0.041 8.341 8.210 0.287 0.000 0.537 133 G N 5.262 114.081 108.800 0.033 0.000 2.343 133 G HA2 -0.022 nan 3.960 nan 0.000 0.254 133 G HA3 -0.022 nan 3.960 nan 0.000 0.254 133 G C 0.815 175.735 174.900 0.033 0.000 1.277 133 G CA -0.363 44.757 45.100 0.033 0.000 0.909 133 G HN -0.058 8.242 8.290 0.017 0.000 0.502 134 L N 3.968 125.221 121.223 0.050 0.000 2.010 134 L HA -0.612 nan 4.340 nan 0.000 0.219 134 L C 1.863 178.748 176.870 0.026 0.000 1.077 134 L CA 3.362 58.233 54.840 0.051 0.000 0.773 134 L CB -0.233 41.855 42.059 0.047 0.000 0.892 134 L HN 0.368 8.630 8.230 0.054 0.000 0.436 135 S N -3.412 112.294 115.700 0.010 0.000 2.419 135 S HA -0.343 nan 4.470 nan 0.000 0.235 135 S C 2.013 176.601 174.600 -0.021 0.000 1.019 135 S CA 2.548 60.745 58.200 -0.005 0.000 0.982 135 S CB -0.590 62.603 63.200 -0.010 0.000 0.789 135 S HN -0.059 8.258 8.310 0.012 0.000 0.490 136 K N 1.507 121.891 120.400 -0.027 0.000 2.103 136 K HA -0.249 nan 4.320 nan 0.000 0.207 136 K C 2.214 178.782 176.600 -0.054 0.000 1.048 136 K CA 2.038 58.292 56.287 -0.056 0.000 0.930 136 K CB -0.895 31.574 32.500 -0.052 0.000 0.716 136 K HN -0.281 7.834 8.250 -0.015 0.126 0.444 137 I N -0.515 120.039 120.570 -0.026 0.000 2.226 137 I HA -0.549 nan 4.170 nan 0.000 0.245 137 I C 1.541 177.660 176.117 0.003 0.000 1.100 137 I CA 3.769 65.062 61.300 -0.012 0.000 1.374 137 I CB -0.625 37.383 38.000 0.012 0.000 1.057 137 I HN -0.477 7.710 8.210 -0.014 0.015 0.413 138 N N -0.247 118.453 118.700 0.000 0.000 2.084 138 N HA -0.349 nan 4.740 nan 0.000 0.190 138 N C 2.299 177.804 175.510 -0.008 0.000 1.030 138 N CA 3.786 56.838 53.050 0.003 0.000 0.849 138 N CB -0.185 38.300 38.487 -0.002 0.000 1.012 138 N HN -0.767 7.533 8.380 -0.001 0.080 0.423 139 R N -0.191 120.285 120.500 -0.040 0.000 2.083 139 R HA -0.329 nan 4.340 nan 0.000 0.237 139 R C 2.533 178.782 176.300 -0.086 0.000 1.137 139 R CA 3.490 59.543 56.100 -0.078 0.000 0.951 139 R CB -0.187 30.036 30.300 -0.128 0.000 0.851 139 R HN 0.080 8.324 8.270 -0.042 0.000 0.434 140 I N -0.574 119.944 120.570 -0.087 0.000 2.226 140 I HA -0.459 nan 4.170 nan 0.000 0.245 140 I C 1.861 178.115 176.117 0.228 0.000 1.100 140 I CA 4.200 65.496 61.300 -0.006 0.000 1.374 140 I CB -0.275 37.759 38.000 0.057 0.000 1.057 140 I HN 0.210 8.369 8.210 -0.085 0.000 0.413 141 V N 0.229 120.234 119.914 0.152 0.000 2.255 141 V HA -0.574 nan 4.120 nan 0.000 0.247 141 V C 1.921 178.098 176.094 0.139 0.000 1.051 141 V CA 4.650 67.048 62.300 0.163 0.000 1.018 141 V CB -0.935 30.938 31.823 0.083 0.000 0.641 141 V HN -0.151 8.088 8.190 0.082 0.000 0.445 142 Q N -0.266 119.574 119.800 0.067 0.000 2.135 142 Q HA -0.399 nan 4.340 nan 0.000 0.204 142 Q C 2.064 178.068 176.000 0.006 0.000 0.981 142 Q CA 3.215 59.032 55.803 0.023 0.000 0.856 142 Q CB -0.023 28.714 28.738 -0.003 0.000 0.902 142 Q HN -0.215 8.084 8.270 0.048 0.000 0.425 143 F N 1.499 121.352 119.950 -0.162 0.000 2.046 143 F HA -0.397 nan 4.527 nan 0.000 0.297 143 F C 1.915 177.524 175.800 -0.319 0.000 1.123 143 F CA 3.558 61.363 58.000 -0.326 0.000 1.199 143 F CB 0.001 38.653 39.000 -0.580 0.000 0.972 143 F HN -0.103 8.173 8.300 0.105 0.087 0.474 144 F N -3.408 116.478 119.950 -0.107 0.000 2.365 144 F HA -0.320 nan 4.527 nan 0.000 0.300 144 F C 0.843 176.551 175.800 -0.153 0.000 1.090 144 F CA 2.715 60.605 58.000 -0.184 0.000 1.408 144 F CB -0.521 38.491 39.000 0.021 0.000 1.060 144 F HN -0.486 7.924 8.300 0.182 0.000 0.534 145 A N -2.655 120.190 122.820 0.042 0.000 1.930 145 A HA -0.170 nan 4.320 nan 0.000 0.217 145 A C 0.970 178.517 177.584 -0.061 0.000 1.175 145 A CA 1.799 53.839 52.037 0.005 0.000 0.627 145 A CB 0.068 19.071 19.000 0.005 0.000 0.815 145 A HN -0.166 7.908 8.150 0.069 0.118 0.443 146 Q N -2.127 117.591 119.800 -0.137 0.000 3.223 146 Q HA -0.061 nan 4.340 nan 0.000 0.299 146 Q C -1.276 174.661 176.000 -0.105 0.000 1.385 146 Q CA -0.701 55.013 55.803 -0.148 0.000 0.942 146 Q CB -2.241 26.387 28.738 -0.184 0.000 1.748 146 Q HN -0.328 7.748 8.270 -0.169 0.092 0.523 147 R N -1.115 119.381 120.500 -0.006 0.000 2.716 147 R HA 0.281 nan 4.340 nan 0.000 0.271 147 R C -3.196 173.118 176.300 0.023 0.000 1.028 147 R CA -2.592 53.521 56.100 0.021 0.000 0.883 147 R CB 2.182 32.417 30.300 -0.109 0.000 1.250 147 R HN -0.172 8.032 8.270 -0.008 0.061 0.465 148 P HA -0.040 nan 4.420 nan 0.000 0.275 148 P C -1.711 175.553 177.300 -0.060 0.000 1.276 148 P CA 0.060 63.026 63.100 -0.223 0.000 0.782 148 P CB 0.220 31.639 31.700 -0.468 0.000 0.851 149 Q N 4.382 124.196 119.800 0.023 0.000 2.486 149 Q HA 0.418 nan 4.340 nan 0.000 0.274 149 Q C -1.506 174.576 176.000 0.136 0.000 1.076 149 Q CA -1.852 53.990 55.803 0.065 0.000 0.872 149 Q CB 4.529 33.306 28.738 0.064 0.000 1.383 149 Q HN 0.903 9.090 8.270 0.037 0.105 0.478 150 V N -0.235 119.761 119.914 0.137 0.000 2.524 150 V HA 0.234 nan 4.120 nan 0.000 0.297 150 V C -0.418 175.760 176.094 0.140 0.000 1.035 150 V CA -0.339 62.068 62.300 0.179 0.000 0.867 150 V CB 1.904 33.826 31.823 0.164 0.000 1.004 150 V HN 0.111 8.362 8.190 0.102 0.000 0.426 151 Q N 7.330 127.237 119.800 0.179 0.000 2.133 151 Q HA -0.574 nan 4.340 nan 0.000 0.208 151 Q C 1.252 177.307 176.000 0.091 0.000 0.991 151 Q CA 4.537 60.425 55.803 0.142 0.000 0.867 151 Q CB 0.061 28.927 28.738 0.214 0.000 0.911 151 Q HN 0.327 8.748 8.270 0.253 0.000 0.417 152 E N -2.303 117.945 120.200 0.081 0.000 2.118 152 E HA -0.311 nan 4.350 nan 0.000 0.195 152 E C 2.454 179.077 176.600 0.039 0.000 0.992 152 E CA 3.469 59.901 56.400 0.053 0.000 0.804 152 E CB -0.828 28.899 29.700 0.046 0.000 0.741 152 E HN 0.496 8.897 8.360 0.094 0.016 0.458 153 R N -0.652 119.876 120.500 0.047 0.000 2.062 153 R HA -0.173 nan 4.340 nan 0.000 0.226 153 R C 2.074 178.380 176.300 0.010 0.000 1.125 153 R CA 2.669 58.786 56.100 0.029 0.000 0.966 153 R CB 0.058 30.384 30.300 0.043 0.000 0.861 153 R HN -0.496 7.700 8.270 0.065 0.113 0.433 154 L N -1.026 120.215 121.223 0.031 0.000 2.013 154 L HA -0.410 nan 4.340 nan 0.000 0.212 154 L C 1.692 178.550 176.870 -0.019 0.000 1.073 154 L CA 3.602 58.455 54.840 0.022 0.000 0.753 154 L CB -0.474 41.618 42.059 0.054 0.000 0.890 154 L HN 0.147 8.408 8.230 0.053 0.000 0.432 155 T N 0.971 115.524 114.554 -0.001 0.000 2.708 155 T HA -0.378 nan 4.350 nan 0.000 0.266 155 T C 2.368 177.036 174.700 -0.054 0.000 1.037 155 T CA 4.815 66.907 62.100 -0.013 0.000 1.146 155 T CB -0.682 68.195 68.868 0.015 0.000 0.865 155 T HN -0.109 8.144 8.240 0.022 0.000 0.435 156 Q N 0.973 120.743 119.800 -0.049 0.000 2.061 156 Q HA -0.373 nan 4.340 nan 0.000 0.204 156 Q C 2.283 178.207 176.000 -0.127 0.000 0.984 156 Q CA 3.412 59.176 55.803 -0.066 0.000 0.846 156 Q CB -0.792 27.923 28.738 -0.039 0.000 0.902 156 Q HN -0.579 7.676 8.270 -0.025 0.000 0.421 157 Q N -0.367 119.323 119.800 -0.183 0.000 2.030 157 Q HA -0.338 nan 4.340 nan 0.000 0.204 157 Q C 2.598 178.265 176.000 -0.554 0.000 0.986 157 Q CA 3.260 58.832 55.803 -0.384 0.000 0.843 157 Q CB -0.078 28.371 28.738 -0.482 0.000 0.904 157 Q HN 0.141 8.333 8.270 -0.129 0.000 0.420 158 I N -0.606 119.705 120.570 -0.432 0.000 2.208 158 I HA -0.515 nan 4.170 nan 0.000 0.245 158 I C 1.990 178.012 176.117 -0.159 0.000 1.097 158 I CA 3.604 64.742 61.300 -0.270 0.000 1.363 158 I CB -0.372 37.576 38.000 -0.087 0.000 1.051 158 I HN -0.324 7.698 8.210 -0.313 0.000 0.413 159 L N -0.035 121.106 121.223 -0.137 0.000 1.970 159 L HA -0.386 nan 4.340 nan 0.000 0.212 159 L C 1.627 178.445 176.870 -0.086 0.000 1.071 159 L CA 3.679 58.457 54.840 -0.104 0.000 0.751 159 L CB -0.336 41.668 42.059 -0.092 0.000 0.889 159 L HN -0.356 7.791 8.230 -0.138 0.000 0.432 160 I N -1.648 118.865 120.570 -0.094 0.000 2.163 160 I HA -0.683 nan 4.170 nan 0.000 0.243 160 I C 1.635 177.737 176.117 -0.025 0.000 1.085 160 I CA 4.416 65.681 61.300 -0.059 0.000 1.347 160 I CB -0.637 37.327 38.000 -0.060 0.000 1.044 160 I HN -0.190 7.949 8.210 -0.119 0.000 0.408 161 A N -0.220 122.581 122.820 -0.033 0.000 1.917 161 A HA -0.358 nan 4.320 nan 0.000 0.219 161 A C 2.075 179.722 177.584 0.105 0.000 1.182 161 A CA 3.372 55.484 52.037 0.125 0.000 0.633 161 A CB -0.938 18.226 19.000 0.272 0.000 0.819 161 A HN 0.134 8.197 8.150 -0.145 0.000 0.448 162 L N -2.628 118.612 121.223 0.027 0.000 2.056 162 L HA -0.480 nan 4.340 nan 0.000 0.207 162 L C 2.430 179.276 176.870 -0.039 0.000 1.078 162 L CA 3.024 57.849 54.840 -0.026 0.000 0.749 162 L CB -0.307 41.703 42.059 -0.082 0.000 0.901 162 L HN -0.203 8.022 8.230 -0.008 0.000 0.433 163 Q N -1.411 118.374 119.800 -0.025 0.000 2.096 163 Q HA -0.423 nan 4.340 nan 0.000 0.204 163 Q C 2.822 178.823 176.000 0.000 0.000 0.982 163 Q CA 3.718 59.515 55.803 -0.009 0.000 0.850 163 Q CB -0.197 28.538 28.738 -0.005 0.000 0.901 163 Q HN 0.169 8.420 8.270 -0.031 0.000 0.422 164 T N 2.461 117.019 114.554 0.007 0.000 2.643 164 T HA -0.203 nan 4.350 nan 0.000 0.264 164 T C 2.320 177.030 174.700 0.016 0.000 1.045 164 T CA 4.366 66.474 62.100 0.012 0.000 1.155 164 T CB -0.412 68.469 68.868 0.021 0.000 0.863 164 T HN -0.020 8.226 8.240 0.010 0.000 0.420 165 L N -0.643 120.598 121.223 0.030 0.000 2.046 165 L HA -0.294 nan 4.340 nan 0.000 0.208 165 L C 1.947 178.816 176.870 -0.002 0.000 1.077 165 L CA 2.811 57.669 54.840 0.029 0.000 0.747 165 L CB -0.080 42.016 42.059 0.062 0.000 0.896 165 L HN -0.291 7.967 8.230 0.047 0.000 0.432 166 L N -5.515 115.688 121.223 -0.033 0.000 2.395 166 L HA -0.065 nan 4.340 nan 0.000 0.218 166 L C 0.844 177.722 176.870 0.013 0.000 1.130 166 L CA 0.395 55.212 54.840 -0.039 0.000 0.826 166 L CB 0.202 42.192 42.059 -0.116 0.000 0.941 166 L HN 0.053 8.257 8.230 -0.043 0.000 0.451 167 G N -1.310 107.498 108.800 0.014 0.000 2.246 167 G HA2 -0.424 nan 3.960 nan 0.000 0.273 167 G HA3 -0.424 nan 3.960 nan 0.000 0.273 167 G C -1.272 173.650 174.900 0.037 0.000 1.055 167 G CA 0.802 45.916 45.100 0.023 0.000 0.851 167 G HN -0.431 7.826 8.290 0.006 0.037 0.500 168 T N -1.978 112.602 114.554 0.044 0.000 2.889 168 T HA 0.192 nan 4.350 nan 0.000 0.315 168 T C -2.366 172.371 174.700 0.061 0.000 1.291 168 T CA -0.985 61.153 62.100 0.064 0.000 1.028 168 T CB 3.001 71.936 68.868 0.112 0.000 1.235 168 T HN -0.662 7.597 8.240 0.033 0.000 0.491 169 N N -0.990 117.748 118.700 0.062 0.000 2.373 169 N HA -0.026 nan 4.740 nan 0.000 0.181 169 N C -0.322 175.255 175.510 0.111 0.000 1.082 169 N CA 0.362 53.448 53.050 0.060 0.000 0.885 169 N CB 0.497 39.009 38.487 0.041 0.000 0.977 169 N HN 0.341 8.755 8.380 0.056 0.000 0.462 170 N N 0.823 119.617 118.700 0.156 0.000 2.819 170 N HA -0.026 nan 4.740 nan 0.000 0.284 170 N C -2.133 173.640 175.510 0.439 0.000 1.196 170 N CA 0.409 53.638 53.050 0.298 0.000 1.114 170 N CB -1.133 37.462 38.487 0.180 0.000 1.437 170 N HN -0.110 8.290 8.380 0.126 0.055 0.518 171 V N 0.447 120.503 119.914 0.238 0.000 2.925 171 V HA 0.769 nan 4.120 nan 0.000 0.311 171 V C -2.477 173.332 176.094 -0.475 0.000 1.104 171 V CA -1.180 61.065 62.300 -0.093 0.000 0.954 171 V CB 4.453 36.243 31.823 -0.054 0.000 1.022 171 V HN -0.017 8.265 8.190 0.213 0.036 0.427 172 A N 4.149 126.429 122.820 -0.901 0.000 2.455 172 A HA 0.924 nan 4.320 nan 0.000 0.300 172 A C -2.747 174.429 177.584 -0.680 0.000 1.040 172 A CA -1.152 50.254 52.037 -1.052 0.000 0.697 172 A CB 3.394 21.091 19.000 -2.172 0.000 1.265 172 A HN 0.648 8.299 8.150 -0.832 0.000 0.407 173 V N 1.487 121.205 119.914 -0.326 0.000 2.638 173 V HA 0.711 nan 4.120 nan 0.000 0.306 173 V C -2.136 174.015 176.094 0.095 0.000 1.052 173 V CA -1.000 61.263 62.300 -0.062 0.000 0.885 173 V CB 3.257 35.046 31.823 -0.056 0.000 0.999 173 V HN 0.762 8.777 8.190 -0.291 0.000 0.424 174 S N 4.552 120.379 115.700 0.212 0.000 2.538 174 S HA 0.923 nan 4.470 nan 0.000 0.288 174 S C -2.163 172.500 174.600 0.105 0.000 1.108 174 S CA -2.022 56.290 58.200 0.187 0.000 0.971 174 S CB 2.345 65.681 63.200 0.226 0.000 1.041 174 S HN 0.576 9.024 8.310 0.230 0.000 0.483 175 I N 5.701 126.315 120.570 0.074 0.000 2.533 175 I HA 0.496 nan 4.170 nan 0.000 0.290 175 I C -2.744 173.399 176.117 0.043 0.000 1.056 175 I CA -0.622 60.709 61.300 0.052 0.000 1.057 175 I CB 4.060 42.089 38.000 0.048 0.000 1.240 175 I HN 1.004 9.259 8.210 0.076 0.000 0.423 176 D N 7.062 127.477 120.400 0.026 0.000 2.408 176 D HA 0.726 nan 4.640 nan 0.000 0.243 176 D C -2.510 173.794 176.300 0.007 0.000 1.075 176 D CA -1.293 52.716 54.000 0.015 0.000 0.832 176 D CB 3.325 44.120 40.800 -0.008 0.000 1.162 176 D HN 0.302 8.685 8.370 0.020 0.000 0.515 177 A N 3.819 126.650 122.820 0.019 0.000 2.587 177 A HA 0.871 nan 4.320 nan 0.000 0.293 177 A C -2.666 174.923 177.584 0.008 0.000 1.087 177 A CA -0.945 51.082 52.037 -0.017 0.000 0.692 177 A CB 4.288 23.239 19.000 -0.082 0.000 1.291 177 A HN 0.915 9.093 8.150 0.048 0.000 0.407 178 V N 0.413 120.296 119.914 -0.052 0.000 2.417 178 V HA 0.373 nan 4.120 nan 0.000 0.291 178 V C -1.172 174.853 176.094 -0.115 0.000 1.024 178 V CA -1.015 61.246 62.300 -0.064 0.000 0.861 178 V CB 1.641 33.370 31.823 -0.157 0.000 0.985 178 V HN 0.541 8.584 8.190 -0.064 0.109 0.436 179 H N 6.852 125.864 119.070 -0.097 0.000 2.519 179 H HA 0.405 nan 4.556 nan 0.000 0.316 179 H C 0.619 175.893 175.328 -0.090 0.000 1.065 179 H CA -0.825 55.214 56.048 -0.015 0.000 1.264 179 H CB 1.152 30.919 29.762 0.007 0.000 1.413 179 H HN 0.447 8.838 8.280 0.184 0.000 0.465 180 Y N 4.782 125.134 120.300 0.087 0.000 2.571 180 Y HA -0.206 nan 4.550 nan 0.000 0.294 180 Y C 1.304 177.229 175.900 0.041 0.000 1.141 180 Y CA 3.425 61.556 58.100 0.052 0.000 1.308 180 Y CB -0.292 38.186 38.460 0.030 0.000 1.002 180 Y HN 0.688 9.210 8.280 0.404 0.000 0.551 181 C N -4.764 114.642 119.300 0.176 0.000 2.573 181 C HA 0.161 nan 4.460 nan 0.000 0.273 181 C C 0.282 175.253 174.990 -0.032 0.000 1.346 181 C CA 0.060 59.101 59.018 0.038 0.000 1.702 181 C CB -2.008 25.799 27.740 0.111 0.000 1.751 181 C HN 0.200 8.528 8.230 0.243 0.047 0.583 182 V N 1.022 120.936 119.914 0.001 0.000 3.250 182 V HA 0.061 nan 4.120 nan 0.000 0.240 182 V C 1.089 177.150 176.094 -0.054 0.000 1.275 182 V CA 2.227 64.504 62.300 -0.038 0.000 1.206 182 V CB 1.008 32.805 31.823 -0.042 0.000 0.976 182 V HN -0.310 7.707 8.190 0.031 0.191 0.467 183 K N 0.792 121.142 120.400 -0.083 0.000 2.029 183 K HA -0.123 nan 4.320 nan 0.000 0.205 183 K C 1.367 177.948 176.600 -0.031 0.000 1.042 183 K CA 3.059 59.278 56.287 -0.114 0.000 0.949 183 K CB 0.381 32.695 32.500 -0.310 0.000 0.740 183 K HN -0.141 8.054 8.250 -0.091 0.000 0.442 184 A N -2.624 120.225 122.820 0.048 0.000 2.168 184 A HA -0.081 nan 4.320 nan 0.000 0.215 184 A C -0.761 176.851 177.584 0.046 0.000 1.152 184 A CA 1.385 53.486 52.037 0.107 0.000 0.716 184 A CB 0.530 19.667 19.000 0.229 0.000 0.794 184 A HN -0.131 7.942 8.150 0.067 0.117 0.465 185 R N -6.015 114.489 120.500 0.006 0.000 2.756 185 R HA 0.048 nan 4.340 nan 0.000 0.273 185 R C -0.603 175.669 176.300 -0.048 0.000 1.030 185 R CA -0.396 55.691 56.100 -0.021 0.000 0.887 185 R CB 1.621 31.903 30.300 -0.029 0.000 1.274 185 R HN -0.849 7.377 8.270 -0.005 0.041 0.461 186 G N 1.855 110.628 108.800 -0.046 0.000 2.557 186 G HA2 -0.352 nan 3.960 nan 0.000 0.292 186 G HA3 -0.352 nan 3.960 nan 0.000 0.292 186 G C -0.263 174.620 174.900 -0.028 0.000 1.162 186 G CA 1.080 46.154 45.100 -0.043 0.000 0.964 186 G HN 0.269 8.538 8.290 -0.034 0.000 0.541 187 I N 4.859 125.410 120.570 -0.031 0.000 3.111 187 I HA -0.133 nan 4.170 nan 0.000 0.272 187 I C -0.580 175.523 176.117 -0.024 0.000 1.268 187 I CA -0.427 60.858 61.300 -0.025 0.000 1.467 187 I CB 0.176 38.160 38.000 -0.027 0.000 1.087 187 I HN 0.143 8.330 8.210 -0.038 0.000 0.467 188 R N -1.488 118.996 120.500 -0.028 0.000 3.251 188 R HA -0.338 nan 4.340 nan 0.000 0.249 188 R C -1.164 175.119 176.300 -0.029 0.000 0.949 188 R CA 0.571 56.656 56.100 -0.025 0.000 0.645 188 R CB -2.497 27.796 30.300 -0.013 0.000 1.065 188 R HN -0.613 7.512 8.270 -0.033 0.125 0.452 189 D N -0.515 119.861 120.400 -0.040 0.000 2.365 189 D HA 0.116 nan 4.640 nan 0.000 0.237 189 D C -0.147 176.120 176.300 -0.055 0.000 1.190 189 D CA -0.322 53.654 54.000 -0.041 0.000 0.867 189 D CB 0.746 41.521 40.800 -0.042 0.000 1.050 189 D HN -0.398 7.945 8.370 -0.045 0.000 0.491 190 A N 5.260 128.053 122.820 -0.045 0.000 2.119 190 A HA -0.005 nan 4.320 nan 0.000 0.217 190 A C 0.703 178.254 177.584 -0.055 0.000 1.153 190 A CA 2.187 54.192 52.037 -0.052 0.000 0.692 190 A CB 0.382 19.365 19.000 -0.028 0.000 0.799 190 A HN 0.350 8.480 8.150 -0.032 0.000 0.458 191 T N -5.355 109.173 114.554 -0.043 0.000 3.000 191 T HA 0.156 nan 4.350 nan 0.000 0.248 191 T C 0.845 175.523 174.700 -0.037 0.000 1.034 191 T CA -0.452 61.626 62.100 -0.036 0.000 1.060 191 T CB 0.184 69.040 68.868 -0.021 0.000 0.983 191 T HN -0.340 8.079 8.240 -0.038 -0.203 0.482 192 S N 5.163 120.839 115.700 -0.040 0.000 2.579 192 S HA -0.102 nan 4.470 nan 0.000 0.275 192 S C -0.449 174.132 174.600 -0.031 0.000 1.345 192 S CA 0.715 58.895 58.200 -0.034 0.000 1.031 192 S CB 0.884 64.063 63.200 -0.035 0.000 0.892 192 S HN -0.424 8.122 8.310 -0.043 -0.263 0.529 193 A N 1.902 124.713 122.820 -0.015 0.000 2.549 193 A HA 0.386 nan 4.320 nan 0.000 0.297 193 A C -1.015 176.582 177.584 0.022 0.000 1.061 193 A CA -0.114 51.927 52.037 0.007 0.000 0.690 193 A CB 2.521 21.514 19.000 -0.012 0.000 1.287 193 A HN 0.096 8.237 8.150 -0.015 0.000 0.402 194 T N 3.322 117.916 114.554 0.067 0.000 2.859 194 T HA 0.395 nan 4.350 nan 0.000 0.281 194 T C -1.117 173.620 174.700 0.063 0.000 1.005 194 T CA -0.294 61.842 62.100 0.059 0.000 1.025 194 T CB 1.966 70.880 68.868 0.078 0.000 0.977 194 T HN 0.408 8.716 8.240 0.113 0.000 0.458 195 T N 6.532 121.112 114.554 0.042 0.000 2.841 195 T HA 0.648 nan 4.350 nan 0.000 0.285 195 T C -0.569 174.160 174.700 0.048 0.000 0.991 195 T CA -0.561 61.564 62.100 0.041 0.000 0.966 195 T CB 1.849 70.732 68.868 0.024 0.000 0.962 195 T HN 0.380 8.639 8.240 0.031 0.000 0.438 196 T N 1.386 115.975 114.554 0.059 0.000 2.876 196 T HA 0.551 nan 4.350 nan 0.000 0.289 196 T C -1.713 173.030 174.700 0.071 0.000 1.014 196 T CA -1.680 60.456 62.100 0.059 0.000 0.986 196 T CB 2.550 71.454 68.868 0.060 0.000 1.021 196 T HN 0.692 8.969 8.240 0.061 0.000 0.458 197 T N -1.707 112.893 114.554 0.076 0.000 2.909 197 T HA 0.770 nan 4.350 nan 0.000 0.299 197 T C -1.258 173.480 174.700 0.063 0.000 1.073 197 T CA -1.736 60.424 62.100 0.101 0.000 0.999 197 T CB 2.333 71.303 68.868 0.170 0.000 1.098 197 T HN -0.168 8.112 8.240 0.066 0.000 0.477 198 S N 3.383 119.100 115.700 0.028 0.000 2.647 198 S HA 0.454 nan 4.470 nan 0.000 0.300 198 S C -1.459 173.106 174.600 -0.058 0.000 1.129 198 S CA -0.556 57.639 58.200 -0.008 0.000 1.029 198 S CB 2.236 65.422 63.200 -0.024 0.000 1.007 198 S HN 0.830 9.156 8.310 0.025 0.000 0.484 199 L N 3.874 125.079 121.223 -0.030 0.000 2.334 199 L HA 0.783 nan 4.340 nan 0.000 0.276 199 L C -0.946 175.924 176.870 -0.000 0.000 1.014 199 L CA -1.076 53.735 54.840 -0.048 0.000 0.815 199 L CB 2.468 44.554 42.059 0.045 0.000 1.268 199 L HN 0.551 8.783 8.230 0.005 0.000 0.428 200 G N -0.875 107.939 108.800 0.024 0.000 2.533 200 G HA2 0.433 nan 3.960 nan 0.000 0.304 200 G HA3 0.433 nan 3.960 nan 0.000 0.304 200 G C -1.292 173.701 174.900 0.154 0.000 1.263 200 G CA -1.471 43.668 45.100 0.065 0.000 0.964 200 G HN 0.283 8.567 8.290 -0.010 0.000 0.479 201 G N 1.281 110.135 108.800 0.090 0.000 2.614 201 G HA2 -0.473 nan 3.960 nan 0.000 0.303 201 G HA3 -0.473 nan 3.960 nan 0.000 0.303 201 G C 1.463 176.381 174.900 0.028 0.000 1.270 201 G CA 0.974 46.113 45.100 0.064 0.000 0.988 201 G HN -0.078 8.247 8.290 0.059 0.000 0.551 202 L N 2.682 123.870 121.223 -0.057 0.000 2.129 202 L HA -0.444 nan 4.340 nan 0.000 0.212 202 L C 2.423 179.185 176.870 -0.181 0.000 1.087 202 L CA 2.880 57.618 54.840 -0.169 0.000 0.757 202 L CB -0.171 41.705 42.059 -0.305 0.000 0.896 202 L HN 0.194 8.790 8.230 -0.053 -0.397 0.434 203 F N -3.507 116.416 119.950 -0.045 0.000 2.449 203 F HA -0.384 nan 4.527 nan 0.000 0.299 203 F C 1.229 177.009 175.800 -0.033 0.000 1.092 203 F CA 3.206 61.173 58.000 -0.055 0.000 1.446 203 F CB -0.659 38.251 39.000 -0.150 0.000 1.084 203 F HN -0.450 7.835 8.300 0.021 0.027 0.567 204 K N -2.540 117.924 120.400 0.107 0.000 2.344 204 K HA 0.030 nan 4.320 nan 0.000 0.200 204 K C 2.417 179.025 176.600 0.013 0.000 1.132 204 K CA 1.574 57.898 56.287 0.063 0.000 0.935 204 K CB 1.416 33.949 32.500 0.055 0.000 1.089 204 K HN -0.103 8.018 8.250 0.081 0.178 0.496 205 S N 0.811 116.507 115.700 -0.006 0.000 2.338 205 S HA -0.209 nan 4.470 nan 0.000 0.218 205 S C 0.750 175.320 174.600 -0.049 0.000 1.032 205 S CA 3.039 61.223 58.200 -0.026 0.000 0.999 205 S CB 0.151 63.333 63.200 -0.030 0.000 0.905 205 S HN -0.113 8.198 8.310 0.002 0.000 0.439 206 S N 2.378 118.034 115.700 -0.073 0.000 2.422 206 S HA 0.059 nan 4.470 nan 0.000 0.283 206 S C 0.158 174.691 174.600 -0.112 0.000 1.163 206 S CA -0.403 57.742 58.200 -0.091 0.000 1.054 206 S CB 0.521 63.654 63.200 -0.110 0.000 0.967 206 S HN -0.353 7.797 8.310 -0.084 0.110 0.499 207 Q N 9.181 128.901 119.800 -0.134 0.000 2.226 207 Q HA -0.347 nan 4.340 nan 0.000 0.204 207 Q C 1.425 177.283 176.000 -0.238 0.000 0.975 207 Q CA 3.435 59.082 55.803 -0.259 0.000 0.866 207 Q CB -0.174 28.419 28.738 -0.243 0.000 0.915 207 Q HN 0.819 9.027 8.270 -0.103 0.000 0.440 208 N N -0.654 117.981 118.700 -0.108 0.000 2.039 208 N HA -0.242 nan 4.740 nan 0.000 0.193 208 N C 1.826 177.325 175.510 -0.019 0.000 1.044 208 N CA 3.329 56.355 53.050 -0.040 0.000 0.847 208 N CB -0.296 38.170 38.487 -0.035 0.000 1.030 208 N HN -0.349 7.943 8.380 -0.096 0.030 0.422 209 T N 3.482 117.994 114.554 -0.069 0.000 2.674 209 T HA -0.320 nan 4.350 nan 0.000 0.265 209 T C 1.800 176.535 174.700 0.058 0.000 1.039 209 T CA 4.321 66.365 62.100 -0.094 0.000 1.150 209 T CB -0.443 68.238 68.868 -0.312 0.000 0.864 209 T HN -0.661 7.519 8.240 -0.100 0.000 0.427 210 R N 1.414 121.942 120.500 0.047 0.000 2.112 210 R HA -0.521 nan 4.340 nan 0.000 0.242 210 R C 1.962 178.452 176.300 0.316 0.000 1.137 210 R CA 3.795 60.007 56.100 0.187 0.000 0.944 210 R CB -0.093 30.210 30.300 0.004 0.000 0.857 210 R HN 0.258 8.498 8.270 -0.050 0.000 0.435 211 H N -1.912 117.249 119.070 0.153 0.000 2.423 211 H HA -0.216 nan 4.556 nan 0.000 0.297 211 H C 2.692 178.093 175.328 0.122 0.000 1.075 211 H CA 2.357 58.477 56.048 0.120 0.000 1.342 211 H CB 0.072 29.877 29.762 0.071 0.000 1.395 211 H HN -0.143 8.141 8.280 0.005 0.000 0.530 212 E N 0.277 120.631 120.200 0.255 0.000 2.110 212 E HA -0.410 nan 4.350 nan 0.000 0.193 212 E C 2.240 178.984 176.600 0.240 0.000 0.988 212 E CA 2.886 59.404 56.400 0.198 0.000 0.804 212 E CB -0.183 29.614 29.700 0.162 0.000 0.745 212 E HN -0.494 7.923 8.360 0.224 0.077 0.458 213 F N 1.039 121.122 119.950 0.222 0.000 2.084 213 F HA -0.312 nan 4.527 nan 0.000 0.296 213 F C 1.146 177.038 175.800 0.154 0.000 1.111 213 F CA 2.976 61.111 58.000 0.224 0.000 1.224 213 F CB 0.378 39.575 39.000 0.327 0.000 0.991 213 F HN -0.373 8.219 8.300 0.492 0.003 0.471 214 L N -2.471 118.755 121.223 0.005 0.000 2.042 214 L HA -0.525 nan 4.340 nan 0.000 0.210 214 L C 2.760 179.548 176.870 -0.137 0.000 1.076 214 L CA 2.944 57.713 54.840 -0.117 0.000 0.749 214 L CB -0.576 41.557 42.059 0.124 0.000 0.893 214 L HN -0.090 8.351 8.230 0.351 0.000 0.432 215 R N 0.426 120.900 120.500 -0.042 0.000 2.096 215 R HA -0.277 nan 4.340 nan 0.000 0.235 215 R C 1.039 177.310 176.300 -0.048 0.000 1.127 215 R CA 2.929 59.007 56.100 -0.037 0.000 0.968 215 R CB -0.134 30.173 30.300 0.010 0.000 0.861 215 R HN 0.353 8.538 8.270 0.036 0.106 0.440 216 A N -3.663 119.118 122.820 -0.065 0.000 2.119 216 A HA -0.027 nan 4.320 nan 0.000 0.217 216 A C -0.719 176.851 177.584 -0.025 0.000 1.153 216 A CA 0.695 52.728 52.037 -0.006 0.000 0.692 216 A CB 0.144 19.138 19.000 -0.009 0.000 0.799 216 A HN -0.412 7.585 8.150 -0.076 0.107 0.458 217 V N -1.875 117.902 119.914 -0.228 0.000 2.740 217 V HA -0.174 nan 4.120 nan 0.000 0.303 217 V C 0.111 176.189 176.094 -0.027 0.000 1.054 217 V CA 0.497 62.682 62.300 -0.192 0.000 1.106 217 V CB -0.518 31.112 31.823 -0.321 0.000 0.957 217 V HN -0.691 7.137 8.190 -0.319 0.171 0.486 218 R N 6.207 126.739 120.500 0.054 0.000 1.181 218 R HA -0.369 nan 4.340 nan 0.000 0.422 218 R C -1.970 174.385 176.300 0.090 0.000 1.335 218 R CA 0.295 56.425 56.100 0.051 0.000 1.047 218 R CB -0.383 29.894 30.300 -0.039 0.000 3.189 218 R HN 0.636 8.931 8.270 0.041 0.000 0.504 219 H N 4.797 123.856 119.070 -0.019 0.000 3.017 219 H HA 0.129 nan 4.556 nan 0.000 0.340 219 H C -1.486 173.864 175.328 0.037 0.000 1.014 219 H CA -1.124 54.948 56.048 0.041 0.000 1.341 219 H CB 2.480 32.257 29.762 0.025 0.000 1.739 219 H HN 0.379 8.739 8.280 0.133 0.000 0.506 220 H N 3.799 122.897 119.070 0.046 0.000 2.929 220 H HA -0.083 nan 4.556 nan 0.000 0.317 220 H C 0.442 175.799 175.328 0.048 0.000 1.031 220 H CA 0.751 56.818 56.048 0.032 0.000 1.466 220 H CB 0.433 30.197 29.762 0.003 0.000 1.482 220 H HN 0.330 8.822 8.280 0.353 0.000 0.561 221 N N 0.000 118.763 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.095 53.050 0.076 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.406 8.380 0.044 0.000 0.667