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 1rke_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHMPVFHT RTIESILEPV AQQISHLVIM HEEGEVDGKA IPDLTAPVAA DATA SEQUENCE VQAAVSNLVR VGKETVQTTE DQILKRDMPP AFIKVENACT KLVQAAQMLQ DATA SEQUENCE SDPYSVPARD YLIDGSRGIL SGTSDLLLTF DEAEVRKIIR VCKGILEYLT DATA SEQUENCE VAEVVETMED LVTYTKNLGP GMTKMAKMID ERQQELTHQE HRVMLVNSMN DATA SEQUENCE TVKELLPVLI SAMKIFVTTK NSKNQGIEEA LKNRNFTVEK MSAEINEIIR DATA SEQUENCE VLQLTSWDED AW 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.400 175.328 0.121 0.000 0.993 -3 H CA 0.000 56.106 56.048 0.096 0.000 1.023 -3 H CB 0.000 29.811 29.762 0.082 0.000 1.292 -2 H N 1.189 120.171 119.070 -0.147 0.000 2.569 -2 H HA 0.382 4.937 4.556 -0.001 0.000 0.357 -2 H C -1.259 173.986 175.328 -0.138 0.000 1.153 -2 H CA -0.554 55.436 56.048 -0.097 0.000 1.193 -2 H CB 1.774 31.395 29.762 -0.234 0.000 1.602 -2 H HN 0.080 nan 8.280 nan 0.000 0.523 -1 H N 2.698 121.373 119.070 -0.659 0.000 2.878 -1 H HA 0.161 4.717 4.556 -0.001 0.000 0.290 -1 H C -0.321 174.454 175.328 -0.922 0.000 1.065 -1 H CA -0.011 55.713 56.048 -0.540 0.000 1.477 -1 H CB -0.288 29.425 29.762 -0.081 0.000 1.484 -1 H HN 0.527 nan 8.280 nan 0.000 0.504 0 H N 2.313 121.049 119.070 -0.557 0.000 2.525 0 H HA 0.153 4.709 4.556 -0.001 0.000 0.339 0 H C 0.753 175.899 175.328 -0.302 0.000 1.109 0 H CA -0.700 55.097 56.048 -0.418 0.000 1.352 0 H CB 0.738 30.266 29.762 -0.391 0.000 1.461 0 H HN 0.630 nan 8.280 nan 0.000 0.533 1 M N 1.759 121.147 119.600 -0.355 0.000 2.219 1 M HA 0.322 4.802 4.480 -0.001 0.000 0.307 1 M C -2.319 173.923 176.300 -0.097 0.000 1.116 1 M CA -1.605 53.353 55.300 -0.570 0.000 1.181 1 M CB -0.108 32.210 32.600 -0.470 0.000 1.410 1 M HN 0.259 nan 8.290 nan 0.000 0.454 2 P HA 0.141 nan 4.420 nan 0.000 0.274 2 P C 0.596 177.901 177.300 0.009 0.000 1.246 2 P CA -0.628 62.480 63.100 0.012 0.000 0.795 2 P CB 0.671 32.411 31.700 0.067 0.000 1.006 3 V N -0.216 119.575 119.914 -0.206 0.000 2.307 3 V HA -0.128 3.992 4.120 -0.001 0.000 0.245 3 V C 0.763 176.663 176.094 -0.324 0.000 1.045 3 V CA 1.543 63.553 62.300 -0.484 0.000 1.024 3 V CB -0.863 30.328 31.823 -1.054 0.000 0.651 3 V HN 0.400 nan 8.190 nan 0.000 0.449 4 F N 1.413 121.413 119.950 0.083 0.000 2.371 4 F HA 0.327 4.854 4.527 -0.001 0.000 0.363 4 F C 1.482 177.340 175.800 0.096 0.000 1.122 4 F CA -0.566 57.488 58.000 0.090 0.000 1.129 4 F CB 0.490 39.496 39.000 0.009 0.000 1.173 4 F HN 0.234 nan 8.300 nan 0.000 0.489 5 H N 0.464 119.681 119.070 0.244 0.000 2.539 5 H HA 0.132 4.688 4.556 -0.001 0.000 0.269 5 H C 0.104 175.534 175.328 0.171 0.000 0.980 5 H CA 0.418 56.579 56.048 0.188 0.000 1.152 5 H CB -0.207 29.665 29.762 0.183 0.000 1.407 5 H HN 0.485 nan 8.280 nan 0.000 0.564 6 T N -2.270 112.186 114.554 -0.164 0.000 2.907 6 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 6 T C 0.868 175.555 174.700 -0.022 0.000 1.043 6 T CA -1.003 61.054 62.100 -0.071 0.000 1.003 6 T CB 2.978 71.765 68.868 -0.136 0.000 1.084 6 T HN 0.090 nan 8.240 nan 0.000 0.483 7 R N 0.486 120.990 120.500 0.006 0.000 2.105 7 R HA -0.057 4.283 4.340 -0.001 0.000 0.239 7 R C 2.281 178.568 176.300 -0.022 0.000 1.135 7 R CA 1.904 58.006 56.100 0.004 0.000 0.967 7 R CB -0.755 29.551 30.300 0.010 0.000 0.861 7 R HN 0.736 nan 8.270 nan 0.000 0.442 8 T N 1.168 115.703 114.554 -0.031 0.000 2.708 8 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 8 T C 1.837 176.503 174.700 -0.058 0.000 1.037 8 T CA 1.168 63.244 62.100 -0.040 0.000 1.146 8 T CB -0.104 68.744 68.868 -0.034 0.000 0.865 8 T HN 0.145 nan 8.240 nan 0.000 0.435 9 I N 0.914 121.440 120.570 -0.074 0.000 2.163 9 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 9 I C 2.731 178.724 176.117 -0.206 0.000 1.085 9 I CA 1.568 62.801 61.300 -0.112 0.000 1.347 9 I CB -0.429 37.517 38.000 -0.089 0.000 1.044 9 I HN 0.362 nan 8.210 nan 0.000 0.408 10 E N 1.204 121.315 120.200 -0.149 0.000 2.051 10 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 10 E C 2.278 178.798 176.600 -0.134 0.000 0.991 10 E CA 2.025 58.329 56.400 -0.160 0.000 0.799 10 E CB 0.007 29.697 29.700 -0.017 0.000 0.748 10 E HN 0.537 nan 8.360 nan 0.000 0.449 11 S N 0.143 115.794 115.700 -0.083 0.000 2.383 11 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 11 S C 2.045 176.601 174.600 -0.074 0.000 1.026 11 S CA 0.962 59.124 58.200 -0.063 0.000 0.981 11 S CB -0.411 62.765 63.200 -0.040 0.000 0.818 11 S HN 0.327 nan 8.310 nan 0.000 0.472 12 I N 0.941 121.460 120.570 -0.085 0.000 2.353 12 I HA -0.015 4.154 4.170 -0.001 0.000 0.248 12 I C 2.382 178.439 176.117 -0.099 0.000 1.119 12 I CA 0.863 62.120 61.300 -0.072 0.000 1.417 12 I CB -0.183 37.791 38.000 -0.044 0.000 1.078 12 I HN 0.269 nan 8.210 nan 0.000 0.421 13 L N 0.265 121.387 121.223 -0.169 0.000 2.131 13 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 13 L C 2.558 179.328 176.870 -0.166 0.000 1.087 13 L CA 1.166 55.880 54.840 -0.210 0.000 0.767 13 L CB -0.506 41.308 42.059 -0.409 0.000 0.917 13 L HN 0.304 nan 8.230 nan 0.000 0.441 14 E N 0.976 121.084 120.200 -0.153 0.000 2.065 14 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 14 E C -0.724 175.832 176.600 -0.073 0.000 1.016 14 E CA 1.992 58.332 56.400 -0.100 0.000 0.818 14 E CB -0.754 28.903 29.700 -0.071 0.000 0.749 14 E HN 0.289 nan 8.360 nan 0.000 0.453 15 P HA -0.085 nan 4.420 nan 0.000 0.219 15 P C 1.664 178.930 177.300 -0.056 0.000 1.150 15 P CA 0.960 64.032 63.100 -0.046 0.000 0.814 15 P CB -0.030 31.650 31.700 -0.033 0.000 0.787 16 V N 0.931 120.806 119.914 -0.065 0.000 2.343 16 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 16 V C 2.724 178.764 176.094 -0.091 0.000 1.051 16 V CA 2.275 64.534 62.300 -0.069 0.000 1.036 16 V CB -1.822 29.963 31.823 -0.064 0.000 0.654 16 V HN 0.100 nan 8.190 nan 0.000 0.451 17 A N -1.013 121.751 122.820 -0.093 0.000 1.968 17 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 17 A C 2.195 179.715 177.584 -0.108 0.000 1.169 17 A CA 1.705 53.686 52.037 -0.093 0.000 0.638 17 A CB -0.406 18.549 19.000 -0.075 0.000 0.812 17 A HN 0.554 nan 8.150 nan 0.000 0.446 18 Q N -0.501 119.243 119.800 -0.094 0.000 2.020 18 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 18 Q C 2.290 178.184 176.000 -0.177 0.000 0.982 18 Q CA 2.117 57.868 55.803 -0.088 0.000 0.838 18 Q CB -0.173 28.539 28.738 -0.043 0.000 0.899 18 Q HN 0.785 nan 8.270 nan 0.000 0.423 19 Q N -0.406 119.273 119.800 -0.202 0.000 2.050 19 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 19 Q C 1.949 177.450 176.000 -0.831 0.000 0.980 19 Q CA 1.134 56.679 55.803 -0.430 0.000 0.840 19 Q CB -0.066 28.602 28.738 -0.117 0.000 0.898 19 Q HN 0.362 nan 8.270 nan 0.000 0.424 20 I N 1.028 121.370 120.570 -0.380 0.000 2.264 20 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 20 I C 2.565 178.520 176.117 -0.269 0.000 1.111 20 I CA 1.740 62.876 61.300 -0.274 0.000 1.382 20 I CB -1.591 36.324 38.000 -0.142 0.000 1.060 20 I HN 0.266 nan 8.210 nan 0.000 0.418 21 S N 1.254 116.809 115.700 -0.241 0.000 2.383 21 S HA -0.258 4.212 4.470 -0.001 0.000 0.229 21 S C 2.043 176.608 174.600 -0.059 0.000 1.030 21 S CA 1.646 59.772 58.200 -0.124 0.000 1.002 21 S CB -1.156 61.999 63.200 -0.076 0.000 0.829 21 S HN 0.704 nan 8.310 nan 0.000 0.467 22 H N 0.970 120.042 119.070 0.003 0.000 2.428 22 H HA 0.143 4.699 4.556 -0.000 0.000 0.296 22 H C 2.177 177.516 175.328 0.017 0.000 1.062 22 H CA 1.005 57.057 56.048 0.008 0.000 1.350 22 H CB -0.452 29.313 29.762 0.005 0.000 1.403 22 H HN 0.374 nan 8.280 nan 0.000 0.533 23 L N 1.015 122.387 121.223 0.250 0.000 2.056 23 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 23 L C 2.752 179.696 176.870 0.123 0.000 1.078 23 L CA 0.717 55.685 54.840 0.213 0.000 0.749 23 L CB -0.249 41.882 42.059 0.119 0.000 0.901 23 L HN 0.168 nan 8.230 nan 0.000 0.433 24 V N 0.227 120.168 119.914 0.046 0.000 2.427 24 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 24 V C 2.311 178.454 176.094 0.081 0.000 1.051 24 V CA 1.604 63.916 62.300 0.020 0.000 1.048 24 V CB -0.207 31.594 31.823 -0.037 0.000 0.666 24 V HN 0.315 nan 8.190 nan 0.000 0.456 25 I N -0.979 119.640 120.570 0.081 0.000 2.252 25 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 25 I C 2.453 178.625 176.117 0.091 0.000 1.102 25 I CA 1.727 63.075 61.300 0.080 0.000 1.385 25 I CB -0.241 37.800 38.000 0.069 0.000 1.064 25 I HN 0.267 nan 8.210 nan 0.000 0.414 26 M N -0.512 119.149 119.600 0.102 0.000 2.175 26 M HA -0.215 4.265 4.480 -0.001 0.000 0.264 26 M C 2.492 178.846 176.300 0.089 0.000 1.063 26 M CA 1.408 56.753 55.300 0.076 0.000 1.119 26 M CB -0.625 32.013 32.600 0.064 0.000 1.377 26 M HN 0.310 nan 8.290 nan 0.000 0.415 27 H N 0.347 119.435 119.070 0.030 0.000 2.387 27 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 27 H C 1.731 177.074 175.328 0.025 0.000 1.099 27 H CA 2.091 58.155 56.048 0.027 0.000 1.315 27 H CB -0.011 29.770 29.762 0.032 0.000 1.380 27 H HN 0.540 nan 8.280 nan 0.000 0.513 28 E N 0.158 120.496 120.200 0.231 0.000 2.299 28 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 28 E C 1.889 178.525 176.600 0.059 0.000 0.998 28 E CA 0.298 56.792 56.400 0.157 0.000 0.851 28 E CB 0.196 29.980 29.700 0.140 0.000 0.795 28 E HN 0.586 nan 8.360 nan 0.000 0.492 29 E N -0.266 119.961 120.200 0.045 0.000 2.152 29 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 29 E C 1.828 178.434 176.600 0.009 0.000 0.983 29 E CA 0.735 57.151 56.400 0.025 0.000 0.818 29 E CB 0.021 29.735 29.700 0.023 0.000 0.758 29 E HN 0.383 nan 8.360 nan 0.000 0.467 30 G N 1.428 110.215 108.800 -0.022 0.000 2.464 30 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.214 30 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.214 30 G C 1.314 176.198 174.900 -0.027 0.000 1.218 30 G CA 0.417 45.496 45.100 -0.035 0.000 0.794 30 G HN 0.121 nan 8.290 nan 0.000 0.542 31 E N 0.036 120.179 120.200 -0.095 0.000 2.013 31 E HA -0.147 4.203 4.350 -0.001 0.000 0.202 31 E C 2.795 179.392 176.600 -0.005 0.000 1.018 31 E CA 1.583 57.946 56.400 -0.062 0.000 0.834 31 E CB -0.552 29.099 29.700 -0.082 0.000 0.770 31 E HN 0.251 nan 8.360 nan 0.000 0.459 32 V N 1.952 121.873 119.914 0.012 0.000 2.255 32 V HA -0.195 3.925 4.120 -0.001 0.000 0.243 32 V C 1.798 177.904 176.094 0.020 0.000 1.038 32 V CA 2.049 64.362 62.300 0.020 0.000 1.008 32 V CB -0.388 31.452 31.823 0.028 0.000 0.645 32 V HN 0.154 nan 8.190 nan 0.000 0.449 33 D N -0.245 120.169 120.400 0.024 0.000 2.277 33 D HA 0.094 4.734 4.640 -0.001 0.000 0.208 33 D C 1.746 178.070 176.300 0.040 0.000 0.962 33 D CA 1.196 55.212 54.000 0.027 0.000 0.865 33 D CB 0.033 40.849 40.800 0.026 0.000 0.939 33 D HN 0.543 nan 8.370 nan 0.000 0.510 34 G N 1.310 110.141 108.800 0.053 0.000 2.147 34 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.244 34 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.244 34 G C 0.107 175.127 174.900 0.200 0.000 1.005 34 G CA 0.148 45.310 45.100 0.103 0.000 0.713 34 G HN 0.310 nan 8.290 nan 0.000 0.515 35 K N 0.191 120.664 120.400 0.121 0.000 2.202 35 K HA 0.613 4.932 4.320 -0.001 0.000 0.264 35 K C 0.851 177.448 176.600 -0.006 0.000 1.010 35 K CA 0.050 56.395 56.287 0.097 0.000 0.940 35 K CB 0.896 33.411 32.500 0.024 0.000 0.983 35 K HN 0.562 nan 8.250 nan 0.000 0.475 36 A N 3.217 125.931 122.820 -0.176 0.000 2.451 36 A HA 0.148 4.468 4.320 -0.001 0.000 0.266 36 A C 0.127 177.527 177.584 -0.308 0.000 1.119 36 A CA -0.350 51.307 52.037 -0.633 0.000 0.786 36 A CB -0.509 18.163 19.000 -0.548 0.000 1.061 36 A HN 0.657 nan 8.150 nan 0.000 0.503 37 I N 5.490 125.887 120.570 -0.287 0.000 2.533 37 I HA 0.126 4.295 4.170 -0.001 0.000 0.284 37 I C -1.428 174.605 176.117 -0.140 0.000 1.109 37 I CA -1.267 59.941 61.300 -0.152 0.000 1.412 37 I CB 0.776 38.709 38.000 -0.112 0.000 1.396 37 I HN 0.553 nan 8.210 nan 0.000 0.543 38 P HA 0.018 nan 4.420 nan 0.000 0.286 38 P C -0.714 176.548 177.300 -0.063 0.000 1.293 38 P CA -0.414 62.638 63.100 -0.079 0.000 0.770 38 P CB 0.440 32.102 31.700 -0.063 0.000 1.206 39 D N 0.152 120.521 120.400 -0.053 0.000 2.382 39 D HA 0.029 4.668 4.640 -0.001 0.000 0.259 39 D C 0.643 176.922 176.300 -0.034 0.000 1.224 39 D CA 0.288 54.265 54.000 -0.039 0.000 0.894 39 D CB -0.116 40.664 40.800 -0.033 0.000 1.127 39 D HN 0.195 nan 8.370 nan 0.000 0.487 40 L N 3.164 124.375 121.223 -0.020 0.000 2.628 40 L HA 0.042 4.382 4.340 -0.001 0.000 0.229 40 L C 2.156 179.028 176.870 0.003 0.000 1.137 40 L CA -0.172 54.663 54.840 -0.008 0.000 0.909 40 L CB -0.032 42.038 42.059 0.018 0.000 1.137 40 L HN 0.326 nan 8.230 nan 0.000 0.470 41 T N 0.895 115.448 114.554 -0.002 0.000 2.653 41 T HA -0.289 4.061 4.350 -0.001 0.000 0.268 41 T C 2.081 176.783 174.700 0.004 0.000 1.035 41 T CA 2.053 64.155 62.100 0.004 0.000 1.154 41 T CB -0.002 68.865 68.868 -0.001 0.000 0.862 41 T HN 0.534 nan 8.240 nan 0.000 0.441 42 A N 1.757 124.572 122.820 -0.008 0.000 1.854 42 A HA 0.044 4.364 4.320 -0.001 0.000 0.214 42 A C 0.193 177.776 177.584 -0.001 0.000 1.192 42 A CA 0.936 52.968 52.037 -0.009 0.000 0.611 42 A CB -1.494 17.491 19.000 -0.024 0.000 0.832 42 A HN 0.380 nan 8.150 nan 0.000 0.442 43 P HA -0.088 nan 4.420 nan 0.000 0.218 43 P C 1.559 178.925 177.300 0.110 0.000 1.148 43 P CA 1.172 64.286 63.100 0.024 0.000 0.822 43 P CB -0.184 31.470 31.700 -0.077 0.000 0.784 44 V N 0.065 120.022 119.914 0.072 0.000 2.548 44 V HA -0.140 3.980 4.120 -0.001 0.000 0.249 44 V C 2.566 178.687 176.094 0.045 0.000 1.055 44 V CA 1.848 64.187 62.300 0.065 0.000 1.065 44 V CB -1.525 30.329 31.823 0.052 0.000 0.681 44 V HN 0.083 nan 8.190 nan 0.000 0.462 45 A N 0.156 122.996 122.820 0.033 0.000 1.898 45 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 45 A C 2.434 180.034 177.584 0.027 0.000 1.181 45 A CA 1.892 53.943 52.037 0.023 0.000 0.620 45 A CB -0.702 18.307 19.000 0.015 0.000 0.819 45 A HN 0.530 nan 8.150 nan 0.000 0.442 46 A N -0.483 122.359 122.820 0.036 0.000 1.877 46 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 46 A C 2.239 179.848 177.584 0.041 0.000 1.186 46 A CA 1.819 53.880 52.037 0.041 0.000 0.620 46 A CB -1.074 17.964 19.000 0.062 0.000 0.822 46 A HN 0.384 nan 8.150 nan 0.000 0.443 47 V N 0.349 120.295 119.914 0.053 0.000 2.252 47 V HA -0.375 3.745 4.120 -0.001 0.000 0.249 47 V C 2.732 178.837 176.094 0.018 0.000 1.056 47 V CA 2.439 64.757 62.300 0.030 0.000 1.022 47 V CB -0.983 30.860 31.823 0.033 0.000 0.641 47 V HN 0.670 nan 8.190 nan 0.000 0.445 48 Q N -0.266 119.546 119.800 0.021 0.000 2.061 48 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 48 Q C 2.435 178.443 176.000 0.013 0.000 0.984 48 Q CA 1.845 57.657 55.803 0.015 0.000 0.846 48 Q CB -0.513 28.233 28.738 0.014 0.000 0.902 48 Q HN 0.680 nan 8.270 nan 0.000 0.421 49 A N 1.481 124.309 122.820 0.013 0.000 1.948 49 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 49 A C 2.342 179.930 177.584 0.008 0.000 1.177 49 A CA 1.754 53.796 52.037 0.009 0.000 0.636 49 A CB -0.796 18.209 19.000 0.010 0.000 0.815 49 A HN 0.423 nan 8.150 nan 0.000 0.449 50 A N -1.505 121.319 122.820 0.008 0.000 2.125 50 A HA 0.149 4.468 4.320 -0.001 0.000 0.219 50 A C 2.071 179.658 177.584 0.007 0.000 1.156 50 A CA 1.816 53.854 52.037 0.003 0.000 0.671 50 A CB -0.353 18.645 19.000 -0.004 0.000 0.794 50 A HN 0.854 nan 8.150 nan 0.000 0.459 51 V N -2.317 117.606 119.914 0.014 0.000 3.473 51 V HA 0.026 4.146 4.120 -0.001 0.000 0.253 51 V C 2.164 178.281 176.094 0.037 0.000 1.340 51 V CA 1.388 63.705 62.300 0.028 0.000 1.103 51 V CB 0.199 32.038 31.823 0.027 0.000 0.881 51 V HN 0.417 nan 8.190 nan 0.000 0.451 52 S N 1.505 117.218 115.700 0.022 0.000 2.402 52 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 52 S C 1.690 176.299 174.600 0.014 0.000 1.030 52 S CA 1.941 60.150 58.200 0.015 0.000 1.003 52 S CB -0.367 62.835 63.200 0.004 0.000 0.813 52 S HN 0.702 nan 8.310 nan 0.000 0.477 53 N N 1.395 120.105 118.700 0.017 0.000 2.080 53 N HA -0.054 4.686 4.740 -0.001 0.000 0.189 53 N C 1.698 177.231 175.510 0.038 0.000 1.036 53 N CA 0.847 53.906 53.050 0.015 0.000 0.846 53 N CB -0.766 37.725 38.487 0.007 0.000 1.015 53 N HN 0.300 nan 8.380 nan 0.000 0.423 54 L N 1.202 122.465 121.223 0.065 0.000 2.046 54 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 54 L C 2.058 179.056 176.870 0.214 0.000 1.077 54 L CA 1.256 56.176 54.840 0.134 0.000 0.747 54 L CB -0.495 41.646 42.059 0.136 0.000 0.896 54 L HN -0.105 nan 8.230 nan 0.000 0.432 55 V N 0.280 120.288 119.914 0.158 0.000 2.307 55 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 55 V C 2.819 178.918 176.094 0.010 0.000 1.045 55 V CA 2.054 64.449 62.300 0.159 0.000 1.024 55 V CB -0.716 31.148 31.823 0.068 0.000 0.651 55 V HN 0.574 nan 8.190 nan 0.000 0.449 56 R N 0.365 120.860 120.500 -0.007 0.000 2.088 56 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 56 R C 2.119 178.415 176.300 -0.007 0.000 1.136 56 R CA 2.387 58.460 56.100 -0.044 0.000 0.926 56 R CB -0.585 29.700 30.300 -0.026 0.000 0.837 56 R HN 0.393 nan 8.270 nan 0.000 0.429 57 V N 0.558 120.490 119.914 0.030 0.000 2.867 57 V HA -0.109 4.011 4.120 -0.001 0.000 0.260 57 V C 2.211 178.355 176.094 0.084 0.000 1.099 57 V CA 1.744 64.055 62.300 0.019 0.000 1.122 57 V CB -0.576 31.230 31.823 -0.028 0.000 0.708 57 V HN 0.672 nan 8.190 nan 0.000 0.490 58 G N -1.004 107.971 108.800 0.292 0.000 2.744 58 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.211 58 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.211 58 G C 1.506 176.729 174.900 0.539 0.000 1.146 58 G CA -0.114 45.435 45.100 0.748 0.000 0.787 58 G HN 0.425 nan 8.290 nan 0.000 0.534 59 K N 0.206 120.671 120.400 0.108 0.000 2.400 59 K HA 0.085 4.404 4.320 -0.001 0.000 0.194 59 K C 1.199 177.812 176.600 0.021 0.000 1.033 59 K CA 0.269 56.489 56.287 -0.111 0.000 1.021 59 K CB 0.274 32.521 32.500 -0.422 0.000 0.808 59 K HN 0.288 nan 8.250 nan 0.000 0.505 60 E N -0.231 120.001 120.200 0.053 0.000 2.419 60 E HA 0.019 4.369 4.350 -0.001 0.000 0.190 60 E C 0.527 177.168 176.600 0.069 0.000 1.040 60 E CA 0.178 56.600 56.400 0.036 0.000 0.900 60 E CB 0.674 30.378 29.700 0.007 0.000 1.054 60 E HN 0.035 nan 8.360 nan 0.000 0.462 61 T N -0.908 113.735 114.554 0.148 0.000 2.987 61 T HA 0.022 4.372 4.350 -0.001 0.000 0.248 61 T C 1.506 176.310 174.700 0.174 0.000 0.997 61 T CA 0.022 62.225 62.100 0.173 0.000 1.013 61 T CB 0.581 69.631 68.868 0.303 0.000 1.077 61 T HN -0.039 nan 8.240 nan 0.000 0.483 62 V N 2.952 122.985 119.914 0.198 0.000 3.592 62 V HA 0.033 4.153 4.120 -0.001 0.000 0.272 62 V C 1.791 177.943 176.094 0.097 0.000 1.228 62 V CA 1.202 63.595 62.300 0.155 0.000 1.173 62 V CB -0.824 31.118 31.823 0.198 0.000 0.873 62 V HN 0.610 nan 8.190 nan 0.000 0.476 63 Q N -1.774 118.074 119.800 0.080 0.000 2.127 63 Q HA 0.143 4.482 4.340 -0.001 0.000 0.222 63 Q C 0.942 176.965 176.000 0.040 0.000 0.794 63 Q CA 0.347 56.179 55.803 0.048 0.000 1.010 63 Q CB 1.019 29.777 28.738 0.033 0.000 1.170 63 Q HN 0.304 nan 8.270 nan 0.000 0.479 64 T N -0.347 114.237 114.554 0.050 0.000 3.130 64 T HA 0.205 4.554 4.350 -0.001 0.000 0.288 64 T C -0.417 174.307 174.700 0.040 0.000 0.936 64 T CA 0.174 62.296 62.100 0.036 0.000 0.897 64 T CB 1.103 69.986 68.868 0.026 0.000 1.178 64 T HN 0.181 nan 8.240 nan 0.000 0.543 65 T N 0.803 115.390 114.554 0.055 0.000 2.940 65 T HA 0.428 4.778 4.350 -0.001 0.000 0.288 65 T C 0.254 174.980 174.700 0.043 0.000 1.045 65 T CA -0.509 61.624 62.100 0.054 0.000 1.018 65 T CB 1.766 70.682 68.868 0.080 0.000 1.151 65 T HN 0.227 nan 8.240 nan 0.000 0.529 66 E N -0.112 120.110 120.200 0.036 0.000 2.514 66 E HA 0.153 4.503 4.350 -0.001 0.000 0.215 66 E C -0.068 176.548 176.600 0.027 0.000 0.946 66 E CA -0.357 56.060 56.400 0.027 0.000 1.038 66 E CB 0.470 30.182 29.700 0.019 0.000 1.069 66 E HN 0.442 nan 8.360 nan 0.000 0.503 67 D N 2.191 122.611 120.400 0.033 0.000 2.389 67 D HA -0.063 4.576 4.640 -0.001 0.000 0.263 67 D C 0.728 177.042 176.300 0.023 0.000 1.255 67 D CA 0.256 54.273 54.000 0.029 0.000 0.914 67 D CB 0.867 41.689 40.800 0.037 0.000 1.116 67 D HN 0.080 nan 8.370 nan 0.000 0.502 68 Q N 3.698 123.507 119.800 0.015 0.000 2.230 68 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 68 Q C 1.904 177.906 176.000 0.002 0.000 0.963 68 Q CA 0.576 56.385 55.803 0.010 0.000 0.866 68 Q CB 0.344 29.086 28.738 0.007 0.000 0.931 68 Q HN 0.700 nan 8.270 nan 0.000 0.452 69 I N 0.544 121.114 120.570 -0.001 0.000 2.394 69 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 69 I C 2.267 178.370 176.117 -0.022 0.000 1.136 69 I CA 0.733 62.026 61.300 -0.011 0.000 1.425 69 I CB -0.664 37.330 38.000 -0.009 0.000 1.079 69 I HN 0.177 nan 8.210 nan 0.000 0.425 70 L N 1.139 122.356 121.223 -0.010 0.000 2.023 70 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 70 L C 2.405 179.260 176.870 -0.025 0.000 1.073 70 L CA 1.851 56.680 54.840 -0.020 0.000 0.745 70 L CB -0.489 41.588 42.059 0.030 0.000 0.900 70 L HN -0.058 nan 8.230 nan 0.000 0.435 71 K N -0.538 119.867 120.400 0.008 0.000 2.152 71 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 71 K C 2.243 178.841 176.600 -0.003 0.000 1.048 71 K CA 1.487 57.786 56.287 0.021 0.000 0.933 71 K CB -0.285 32.233 32.500 0.031 0.000 0.721 71 K HN 0.266 nan 8.250 nan 0.000 0.447 72 R N 0.652 121.141 120.500 -0.018 0.000 2.061 72 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 72 R C 0.725 176.988 176.300 -0.061 0.000 1.140 72 R CA 2.018 58.101 56.100 -0.028 0.000 0.940 72 R CB -0.063 30.222 30.300 -0.024 0.000 0.839 72 R HN 0.111 nan 8.270 nan 0.000 0.429 73 D N -0.059 120.288 120.400 -0.088 0.000 2.349 73 D HA -0.062 4.577 4.640 -0.001 0.000 0.215 73 D C 1.552 177.708 176.300 -0.241 0.000 1.016 73 D CA 0.338 54.257 54.000 -0.135 0.000 0.870 73 D CB 0.125 40.856 40.800 -0.115 0.000 0.917 73 D HN 0.182 nan 8.370 nan 0.000 0.524 74 M N 0.921 120.351 119.600 -0.283 0.000 2.077 74 M HA 0.022 4.502 4.480 -0.001 0.000 0.261 74 M C -1.135 174.671 176.300 -0.823 0.000 1.070 74 M CA 1.064 56.031 55.300 -0.555 0.000 1.125 74 M CB -1.174 31.198 32.600 -0.381 0.000 1.339 74 M HN -0.156 nan 8.290 nan 0.000 0.409 75 P HA -0.090 nan 4.420 nan 0.000 0.215 75 P C -1.399 175.817 177.300 -0.141 0.000 1.157 75 P CA 1.986 65.008 63.100 -0.129 0.000 0.868 75 P CB -1.353 30.388 31.700 0.067 0.000 0.788 76 P HA -0.159 nan 4.420 nan 0.000 0.218 76 P C 1.251 178.464 177.300 -0.144 0.000 1.146 76 P CA 1.930 64.968 63.100 -0.104 0.000 0.813 76 P CB -0.592 31.048 31.700 -0.099 0.000 0.778 77 A N -1.796 120.850 122.820 -0.291 0.000 1.935 77 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 77 A C 1.930 179.394 177.584 -0.199 0.000 1.178 77 A CA 0.825 52.684 52.037 -0.297 0.000 0.640 77 A CB -1.509 17.241 19.000 -0.417 0.000 0.825 77 A HN 0.107 nan 8.150 nan 0.000 0.447 78 F N 0.240 120.158 119.950 -0.053 0.000 2.102 78 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 78 F C 2.125 177.910 175.800 -0.026 0.000 1.105 78 F CA 1.032 59.013 58.000 -0.031 0.000 1.239 78 F CB -0.434 38.555 39.000 -0.018 0.000 0.991 78 F HN 0.090 nan 8.300 nan 0.000 0.474 79 I N 0.332 121.011 120.570 0.183 0.000 2.264 79 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 79 I C 2.523 178.664 176.117 0.040 0.000 1.111 79 I CA 1.397 62.753 61.300 0.093 0.000 1.382 79 I CB -0.472 37.566 38.000 0.063 0.000 1.060 79 I HN 0.127 nan 8.210 nan 0.000 0.418 80 K N 1.028 121.436 120.400 0.013 0.000 2.025 80 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 80 K C 2.155 178.757 176.600 0.002 0.000 1.049 80 K CA 1.392 57.675 56.287 -0.007 0.000 0.933 80 K CB 0.015 32.499 32.500 -0.028 0.000 0.714 80 K HN 0.097 nan 8.250 nan 0.000 0.438 81 V N 1.863 121.789 119.914 0.021 0.000 2.261 81 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 81 V C 2.133 178.244 176.094 0.028 0.000 1.047 81 V CA 2.032 64.350 62.300 0.029 0.000 1.015 81 V CB -0.474 31.387 31.823 0.062 0.000 0.642 81 V HN 0.417 nan 8.190 nan 0.000 0.446 82 E N 0.150 120.379 120.200 0.049 0.000 2.097 82 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 82 E C 2.067 178.669 176.600 0.004 0.000 1.000 82 E CA 1.554 57.972 56.400 0.031 0.000 0.804 82 E CB -0.199 29.527 29.700 0.043 0.000 0.740 82 E HN 0.560 nan 8.360 nan 0.000 0.454 83 N N 0.165 118.863 118.700 -0.004 0.000 2.244 83 N HA -0.100 4.640 4.740 -0.001 0.000 0.183 83 N C 1.463 176.940 175.510 -0.055 0.000 1.016 83 N CA 1.141 54.172 53.050 -0.032 0.000 0.866 83 N CB -0.220 38.247 38.487 -0.033 0.000 0.980 83 N HN 0.139 nan 8.380 nan 0.000 0.430 84 A N -0.082 122.714 122.820 -0.040 0.000 1.968 84 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 84 A C 2.543 180.104 177.584 -0.039 0.000 1.169 84 A CA 0.716 52.724 52.037 -0.048 0.000 0.638 84 A CB -0.852 18.129 19.000 -0.031 0.000 0.812 84 A HN 0.375 nan 8.150 nan 0.000 0.446 85 C N -1.117 118.171 119.300 -0.021 0.000 2.432 85 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 85 C C 3.059 178.039 174.990 -0.016 0.000 1.249 85 C CA 1.684 60.697 59.018 -0.009 0.000 1.725 85 C CB -1.322 26.418 27.740 0.001 0.000 2.028 85 C HN 0.635 nan 8.230 nan 0.000 0.477 86 T N 0.221 114.758 114.554 -0.028 0.000 2.699 86 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 86 T C 1.938 176.603 174.700 -0.058 0.000 1.036 86 T CA 1.431 63.512 62.100 -0.033 0.000 1.147 86 T CB -0.224 68.620 68.868 -0.041 0.000 0.862 86 T HN 0.560 nan 8.240 nan 0.000 0.446 87 K N 0.377 120.704 120.400 -0.122 0.000 2.026 87 K HA 0.024 4.343 4.320 -0.001 0.000 0.208 87 K C 2.320 178.897 176.600 -0.038 0.000 1.048 87 K CA 0.964 57.121 56.287 -0.217 0.000 0.929 87 K CB -0.342 31.970 32.500 -0.314 0.000 0.713 87 K HN 0.305 nan 8.250 nan 0.000 0.439 88 L N 0.524 121.742 121.223 -0.009 0.000 2.012 88 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 88 L C 2.385 179.290 176.870 0.059 0.000 1.073 88 L CA 1.074 55.938 54.840 0.039 0.000 0.748 88 L CB -0.484 41.590 42.059 0.026 0.000 0.891 88 L HN 0.027 nan 8.230 nan 0.000 0.431 89 V N -0.292 119.646 119.914 0.041 0.000 2.287 89 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 89 V C 2.476 178.614 176.094 0.072 0.000 1.053 89 V CA 1.935 64.263 62.300 0.046 0.000 1.027 89 V CB -0.561 31.280 31.823 0.030 0.000 0.646 89 V HN 0.536 nan 8.190 nan 0.000 0.447 90 Q N -0.281 119.582 119.800 0.106 0.000 2.084 90 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 90 Q C 2.428 178.533 176.000 0.175 0.000 0.978 90 Q CA 1.778 57.683 55.803 0.170 0.000 0.844 90 Q CB -0.495 28.422 28.738 0.297 0.000 0.898 90 Q HN 0.674 nan 8.270 nan 0.000 0.426 91 A N 1.380 124.329 122.820 0.214 0.000 1.892 91 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 91 A C 2.332 179.963 177.584 0.080 0.000 1.188 91 A CA 1.853 53.982 52.037 0.154 0.000 0.631 91 A CB -1.010 18.097 19.000 0.179 0.000 0.822 91 A HN 0.421 nan 8.150 nan 0.000 0.447 92 A N -0.803 122.059 122.820 0.070 0.000 1.845 92 A HA -0.247 4.073 4.320 -0.001 0.000 0.215 92 A C 2.131 179.732 177.584 0.027 0.000 1.195 92 A CA 1.792 53.853 52.037 0.041 0.000 0.616 92 A CB -0.790 18.232 19.000 0.037 0.000 0.832 92 A HN 0.649 nan 8.150 nan 0.000 0.443 93 Q N -0.945 118.877 119.800 0.036 0.000 2.077 93 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 93 Q C 2.271 178.282 176.000 0.017 0.000 0.989 93 Q CA 2.058 57.876 55.803 0.026 0.000 0.853 93 Q CB -0.358 28.401 28.738 0.036 0.000 0.907 93 Q HN 0.732 nan 8.270 nan 0.000 0.418 94 M N -0.039 119.574 119.600 0.022 0.000 2.175 94 M HA -0.146 4.333 4.480 -0.001 0.000 0.264 94 M C 1.969 178.261 176.300 -0.013 0.000 1.063 94 M CA 1.249 56.549 55.300 -0.001 0.000 1.119 94 M CB -0.132 32.457 32.600 -0.019 0.000 1.377 94 M HN 0.202 nan 8.290 nan 0.000 0.415 95 L N -0.557 120.658 121.223 -0.013 0.000 2.478 95 L HA -0.092 4.247 4.340 -0.001 0.000 0.223 95 L C 2.396 179.240 176.870 -0.043 0.000 1.140 95 L CA 0.542 55.361 54.840 -0.036 0.000 0.842 95 L CB -0.357 41.681 42.059 -0.035 0.000 0.953 95 L HN 0.400 nan 8.230 nan 0.000 0.452 96 Q N -0.983 118.803 119.800 -0.023 0.000 2.311 96 Q HA -0.078 4.262 4.340 -0.001 0.000 0.203 96 Q C 1.991 177.979 176.000 -0.020 0.000 0.954 96 Q CA 0.884 56.673 55.803 -0.023 0.000 0.885 96 Q CB 0.381 29.113 28.738 -0.010 0.000 0.963 96 Q HN 0.409 nan 8.270 nan 0.000 0.471 97 S N 0.156 115.847 115.700 -0.015 0.000 2.412 97 S HA -0.020 4.450 4.470 -0.001 0.000 0.223 97 S C 0.197 174.794 174.600 -0.005 0.000 1.048 97 S CA 0.265 58.461 58.200 -0.008 0.000 0.954 97 S CB 0.346 63.544 63.200 -0.003 0.000 0.840 97 S HN 0.247 nan 8.310 nan 0.000 0.503 98 D N 0.754 121.148 120.400 -0.010 0.000 2.420 98 D HA 0.372 5.011 4.640 -0.001 0.000 0.255 98 D C -2.503 173.769 176.300 -0.047 0.000 1.185 98 D CA -2.310 51.694 54.000 0.008 0.000 0.904 98 D CB 1.546 42.364 40.800 0.030 0.000 1.102 98 D HN -0.107 nan 8.370 nan 0.000 0.534 99 P HA -0.034 nan 4.420 nan 0.000 0.236 99 P C 0.019 177.039 177.300 -0.466 0.000 1.172 99 P CA 0.950 63.856 63.100 -0.323 0.000 0.759 99 P CB -0.082 31.344 31.700 -0.457 0.000 0.843 100 Y N -2.812 117.470 120.300 -0.032 0.000 2.500 100 Y HA 0.208 4.757 4.550 -0.001 0.000 0.246 100 Y C 1.192 177.064 175.900 -0.048 0.000 1.146 100 Y CA -0.438 57.638 58.100 -0.040 0.000 1.230 100 Y CB 0.140 38.580 38.460 -0.034 0.000 1.214 100 Y HN -0.215 nan 8.280 nan 0.000 0.526 101 S N 0.744 116.478 115.700 0.055 0.000 2.575 101 S HA 0.011 4.481 4.470 -0.001 0.000 0.295 101 S C 1.195 175.784 174.600 -0.019 0.000 1.267 101 S CA -0.179 58.026 58.200 0.008 0.000 1.074 101 S CB 0.650 63.836 63.200 -0.025 0.000 0.829 101 S HN 0.210 nan 8.310 nan 0.000 0.497 102 V N 6.862 126.762 119.914 -0.024 0.000 2.725 102 V HA 0.072 4.192 4.120 -0.001 0.000 0.247 102 V C -0.989 175.068 176.094 -0.062 0.000 1.058 102 V CA 0.521 62.799 62.300 -0.036 0.000 1.080 102 V CB -1.398 30.412 31.823 -0.021 0.000 0.713 102 V HN 0.639 nan 8.190 nan 0.000 0.465 103 P HA -0.017 nan 4.420 nan 0.000 0.223 103 P C 1.542 178.643 177.300 -0.331 0.000 1.151 103 P CA 1.665 64.638 63.100 -0.213 0.000 0.787 103 P CB 0.052 31.605 31.700 -0.244 0.000 0.788 104 A N -0.280 122.425 122.820 -0.193 0.000 1.975 104 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 104 A C 2.255 179.861 177.584 0.038 0.000 1.170 104 A CA 0.689 52.661 52.037 -0.108 0.000 0.656 104 A CB -0.685 18.283 19.000 -0.055 0.000 0.821 104 A HN -0.006 nan 8.150 nan 0.000 0.449 105 R N -0.065 120.445 120.500 0.017 0.000 2.148 105 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 105 R C 0.951 177.399 176.300 0.247 0.000 1.103 105 R CA 1.411 57.552 56.100 0.068 0.000 0.983 105 R CB -0.243 29.977 30.300 -0.134 0.000 0.874 105 R HN 0.454 nan 8.270 nan 0.000 0.451 106 D N -0.550 119.953 120.400 0.171 0.000 2.183 106 D HA -0.127 4.513 4.640 -0.001 0.000 0.203 106 D C 1.563 178.054 176.300 0.318 0.000 0.969 106 D CA 1.039 55.171 54.000 0.220 0.000 0.842 106 D CB -0.088 40.803 40.800 0.152 0.000 0.957 106 D HN 0.160 nan 8.370 nan 0.000 0.484 107 Y N 0.552 120.895 120.300 0.072 0.000 2.263 107 Y HA -0.012 4.537 4.550 -0.001 0.000 0.292 107 Y C 2.136 178.070 175.900 0.057 0.000 1.130 107 Y CA -0.058 58.073 58.100 0.051 0.000 1.179 107 Y CB -0.814 37.671 38.460 0.040 0.000 0.998 107 Y HN -0.046 nan 8.280 nan 0.000 0.532 108 L N -0.155 121.224 121.223 0.261 0.000 1.994 108 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 108 L C 2.217 179.148 176.870 0.102 0.000 1.071 108 L CA 1.659 56.614 54.840 0.191 0.000 0.745 108 L CB -0.929 41.284 42.059 0.257 0.000 0.892 108 L HN 0.172 nan 8.230 nan 0.000 0.431 109 I N -0.781 119.826 120.570 0.062 0.000 2.500 109 I HA -0.179 3.991 4.170 -0.001 0.000 0.252 109 I C 1.769 177.854 176.117 -0.053 0.000 1.142 109 I CA 1.180 62.393 61.300 -0.145 0.000 1.451 109 I CB -0.338 37.407 38.000 -0.425 0.000 1.093 109 I HN 0.290 nan 8.210 nan 0.000 0.430 110 D N 0.325 120.737 120.400 0.019 0.000 2.117 110 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 110 D C 2.207 178.495 176.300 -0.020 0.000 0.982 110 D CA 1.461 55.465 54.000 0.007 0.000 0.828 110 D CB -0.702 40.120 40.800 0.037 0.000 0.967 110 D HN 0.441 nan 8.370 nan 0.000 0.464 111 G N 0.072 108.863 108.800 -0.016 0.000 2.418 111 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 111 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 111 G C 1.872 176.758 174.900 -0.024 0.000 1.158 111 G CA 0.983 46.064 45.100 -0.032 0.000 0.771 111 G HN 0.206 nan 8.290 nan 0.000 0.545 112 S N -0.139 115.548 115.700 -0.021 0.000 2.353 112 S HA -0.131 4.339 4.470 -0.001 0.000 0.222 112 S C 2.296 176.872 174.600 -0.041 0.000 1.035 112 S CA 1.388 59.567 58.200 -0.036 0.000 1.025 112 S CB -0.257 62.912 63.200 -0.053 0.000 0.902 112 S HN 0.473 nan 8.310 nan 0.000 0.440 113 R N 0.606 121.081 120.500 -0.043 0.000 2.083 113 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 113 R C 2.446 178.731 176.300 -0.025 0.000 1.137 113 R CA 1.666 57.746 56.100 -0.034 0.000 0.951 113 R CB -0.869 29.412 30.300 -0.032 0.000 0.851 113 R HN 0.455 nan 8.270 nan 0.000 0.434 114 G N 1.318 110.103 108.800 -0.026 0.000 2.440 114 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 114 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 114 G C 1.505 176.393 174.900 -0.020 0.000 1.154 114 G CA 0.748 45.834 45.100 -0.024 0.000 0.767 114 G HN 0.234 nan 8.290 nan 0.000 0.552 115 I N 0.374 120.931 120.570 -0.022 0.000 2.179 115 I HA -0.119 4.050 4.170 -0.001 0.000 0.242 115 I C 2.835 178.940 176.117 -0.020 0.000 1.088 115 I CA 1.081 62.370 61.300 -0.018 0.000 1.357 115 I CB -0.520 37.467 38.000 -0.021 0.000 1.051 115 I HN 0.183 nan 8.210 nan 0.000 0.409 116 L N 0.105 121.313 121.223 -0.025 0.000 2.056 116 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 116 L C 2.824 179.690 176.870 -0.006 0.000 1.078 116 L CA 1.529 56.355 54.840 -0.024 0.000 0.749 116 L CB -0.570 41.475 42.059 -0.025 0.000 0.901 116 L HN 0.275 nan 8.230 nan 0.000 0.433 117 S N 0.180 115.879 115.700 -0.001 0.000 2.348 117 S HA -0.159 4.311 4.470 -0.001 0.000 0.221 117 S C 2.073 176.672 174.600 -0.001 0.000 1.033 117 S CA 1.543 59.748 58.200 0.008 0.000 1.010 117 S CB -0.651 62.550 63.200 0.003 0.000 0.891 117 S HN 0.460 nan 8.310 nan 0.000 0.442 118 G N 0.323 109.117 108.800 -0.011 0.000 2.418 118 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 118 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 118 G C 1.552 176.439 174.900 -0.021 0.000 1.158 118 G CA 1.424 46.512 45.100 -0.021 0.000 0.771 118 G HN 0.582 nan 8.290 nan 0.000 0.545 119 T N 0.672 115.220 114.554 -0.009 0.000 2.746 119 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 119 T C 2.638 177.333 174.700 -0.010 0.000 1.039 119 T CA 1.554 63.651 62.100 -0.004 0.000 1.142 119 T CB -0.327 68.533 68.868 -0.014 0.000 0.866 119 T HN 0.289 nan 8.240 nan 0.000 0.444 120 S N 0.800 116.497 115.700 -0.006 0.000 2.359 120 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 120 S C 1.794 176.411 174.600 0.028 0.000 1.035 120 S CA 1.495 59.711 58.200 0.028 0.000 1.018 120 S CB -0.623 62.627 63.200 0.083 0.000 0.876 120 S HN 0.401 nan 8.310 nan 0.000 0.448 121 D N 0.950 121.347 120.400 -0.005 0.000 2.133 121 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 121 D C 1.864 178.092 176.300 -0.120 0.000 0.997 121 D CA 0.715 54.687 54.000 -0.048 0.000 0.840 121 D CB -0.527 40.228 40.800 -0.074 0.000 0.947 121 D HN 0.246 nan 8.370 nan 0.000 0.452 122 L N 0.518 121.651 121.223 -0.149 0.000 1.989 122 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 122 L C 2.333 179.055 176.870 -0.248 0.000 1.071 122 L CA 1.390 56.056 54.840 -0.292 0.000 0.749 122 L CB -0.914 41.061 42.059 -0.141 0.000 0.890 122 L HN 0.092 nan 8.230 nan 0.000 0.431 123 L N -1.603 119.626 121.223 0.010 0.000 2.046 123 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 123 L C 2.451 179.400 176.870 0.131 0.000 1.077 123 L CA 1.051 55.986 54.840 0.158 0.000 0.747 123 L CB -0.578 41.539 42.059 0.097 0.000 0.896 123 L HN 0.256 nan 8.230 nan 0.000 0.432 124 L N -0.862 120.410 121.223 0.082 0.000 2.201 124 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 124 L C 2.492 179.399 176.870 0.061 0.000 1.105 124 L CA 1.174 56.086 54.840 0.120 0.000 0.775 124 L CB -0.787 41.350 42.059 0.130 0.000 0.913 124 L HN 0.314 nan 8.230 nan 0.000 0.440 125 T N -0.555 113.964 114.554 -0.059 0.000 2.896 125 T HA -0.079 4.271 4.350 -0.001 0.000 0.263 125 T C 1.667 176.323 174.700 -0.074 0.000 1.050 125 T CA 1.044 63.063 62.100 -0.134 0.000 1.140 125 T CB -0.197 68.490 68.868 -0.303 0.000 0.877 125 T HN 0.149 nan 8.240 nan 0.000 0.457 126 F N 1.464 121.421 119.950 0.012 0.000 2.084 126 F HA -0.086 4.440 4.527 -0.001 0.000 0.296 126 F C 2.461 178.284 175.800 0.038 0.000 1.111 126 F CA 0.937 58.950 58.000 0.022 0.000 1.224 126 F CB -0.218 38.796 39.000 0.023 0.000 0.991 126 F HN 0.116 nan 8.300 nan 0.000 0.471 127 D N 0.192 120.749 120.400 0.263 0.000 2.123 127 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 127 D C 1.923 178.325 176.300 0.170 0.000 0.992 127 D CA 1.500 55.622 54.000 0.204 0.000 0.833 127 D CB -0.064 40.876 40.800 0.233 0.000 0.954 127 D HN 0.279 nan 8.370 nan 0.000 0.455 128 E N -0.403 119.879 120.200 0.137 0.000 2.110 128 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 128 E C 2.037 178.682 176.600 0.075 0.000 0.988 128 E CA 0.930 57.383 56.400 0.089 0.000 0.804 128 E CB -0.116 29.616 29.700 0.053 0.000 0.745 128 E HN 0.350 nan 8.360 nan 0.000 0.458 129 A N 0.972 123.845 122.820 0.088 0.000 1.968 129 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 129 A C 2.011 179.643 177.584 0.081 0.000 1.169 129 A CA 1.278 53.364 52.037 0.081 0.000 0.638 129 A CB -0.190 18.873 19.000 0.105 0.000 0.812 129 A HN 0.066 nan 8.150 nan 0.000 0.446 130 E N 0.013 120.273 120.200 0.100 0.000 2.072 130 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 130 E C 1.876 178.516 176.600 0.067 0.000 0.985 130 E CA 1.430 57.878 56.400 0.081 0.000 0.801 130 E CB -0.374 29.381 29.700 0.092 0.000 0.750 130 E HN 0.249 nan 8.360 nan 0.000 0.452 131 V N 0.800 120.759 119.914 0.075 0.000 2.490 131 V HA -0.203 3.916 4.120 -0.001 0.000 0.250 131 V C 2.378 178.494 176.094 0.037 0.000 1.061 131 V CA 1.910 64.244 62.300 0.057 0.000 1.064 131 V CB -0.441 31.418 31.823 0.059 0.000 0.670 131 V HN 0.212 nan 8.190 nan 0.000 0.461 132 R N -0.018 120.504 120.500 0.036 0.000 2.075 132 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 132 R C 2.460 178.773 176.300 0.022 0.000 1.126 132 R CA 1.452 57.566 56.100 0.024 0.000 0.963 132 R CB -0.295 30.019 30.300 0.023 0.000 0.858 132 R HN 0.456 nan 8.270 nan 0.000 0.435 133 K N 1.030 121.447 120.400 0.029 0.000 2.032 133 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 133 K C 2.007 178.617 176.600 0.017 0.000 1.048 133 K CA 1.478 57.779 56.287 0.023 0.000 0.927 133 K CB -0.074 32.443 32.500 0.028 0.000 0.712 133 K HN 0.078 nan 8.250 nan 0.000 0.441 134 I N 0.850 121.433 120.570 0.021 0.000 2.133 134 I HA -0.281 3.889 4.170 -0.001 0.000 0.238 134 I C 2.305 178.429 176.117 0.011 0.000 1.074 134 I CA 1.172 62.482 61.300 0.017 0.000 1.342 134 I CB -0.267 37.747 38.000 0.024 0.000 1.053 134 I HN 0.154 nan 8.210 nan 0.000 0.404 135 I N 0.444 121.020 120.570 0.011 0.000 2.248 135 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 135 I C 2.701 178.820 176.117 0.003 0.000 1.107 135 I CA 1.443 62.746 61.300 0.005 0.000 1.373 135 I CB -0.472 37.529 38.000 0.002 0.000 1.055 135 I HN 0.185 nan 8.210 nan 0.000 0.418 136 R N 0.009 120.511 120.500 0.004 0.000 2.120 136 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 136 R C 2.266 178.564 176.300 -0.003 0.000 1.123 136 R CA 1.090 57.190 56.100 0.001 0.000 0.975 136 R CB -0.225 30.076 30.300 0.002 0.000 0.866 136 R HN 0.261 nan 8.270 nan 0.000 0.446 137 V N -0.221 119.691 119.914 -0.002 0.000 2.488 137 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 137 V C 2.319 178.410 176.094 -0.005 0.000 1.046 137 V CA 1.365 63.660 62.300 -0.008 0.000 1.053 137 V CB -0.103 31.715 31.823 -0.007 0.000 0.679 137 V HN 0.459 nan 8.190 nan 0.000 0.458 138 C N -0.261 119.039 119.300 0.000 0.000 2.432 138 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 138 C C 2.675 177.668 174.990 0.006 0.000 1.249 138 C CA 0.686 59.706 59.018 0.003 0.000 1.725 138 C CB -1.003 26.738 27.740 0.002 0.000 2.028 138 C HN 0.501 nan 8.230 nan 0.000 0.477 139 K N 0.724 121.126 120.400 0.004 0.000 2.103 139 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 139 K C 2.217 178.825 176.600 0.014 0.000 1.048 139 K CA 1.682 57.973 56.287 0.007 0.000 0.930 139 K CB -0.537 31.964 32.500 0.003 0.000 0.716 139 K HN 0.637 nan 8.250 nan 0.000 0.444 140 G N 1.425 110.229 108.800 0.006 0.000 2.432 140 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 140 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 140 G C 1.405 176.321 174.900 0.027 0.000 1.135 140 G CA 0.417 45.519 45.100 0.004 0.000 0.767 140 G HN 0.069 nan 8.290 nan 0.000 0.550 141 I N 0.718 121.304 120.570 0.027 0.000 2.202 141 I HA -0.024 4.146 4.170 -0.001 0.000 0.242 141 I C 2.836 179.002 176.117 0.081 0.000 1.091 141 I CA 0.614 61.948 61.300 0.057 0.000 1.368 141 I CB -1.256 36.764 38.000 0.035 0.000 1.058 141 I HN 0.145 nan 8.210 nan 0.000 0.410 142 L N 0.367 121.619 121.223 0.050 0.000 2.043 142 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 142 L C 2.622 179.527 176.870 0.058 0.000 1.075 142 L CA 1.484 56.349 54.840 0.041 0.000 0.752 142 L CB -0.450 41.621 42.059 0.019 0.000 0.891 142 L HN 0.223 nan 8.230 nan 0.000 0.432 143 E N -0.584 119.659 120.200 0.071 0.000 2.051 143 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 143 E C 2.025 178.713 176.600 0.146 0.000 0.991 143 E CA 1.421 57.873 56.400 0.087 0.000 0.799 143 E CB -0.313 29.434 29.700 0.078 0.000 0.748 143 E HN 0.356 nan 8.360 nan 0.000 0.449 144 Y N 0.495 120.800 120.300 0.008 0.000 2.224 144 Y HA -0.090 4.460 4.550 -0.001 0.000 0.289 144 Y C 1.937 177.917 175.900 0.134 0.000 1.146 144 Y CA 1.234 59.344 58.100 0.016 0.000 1.182 144 Y CB -0.244 38.160 38.460 -0.094 0.000 0.983 144 Y HN 0.060 nan 8.280 nan 0.000 0.524 145 L N -1.461 119.841 121.223 0.133 0.000 2.127 145 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 145 L C 2.339 179.221 176.870 0.020 0.000 1.089 145 L CA 1.810 56.710 54.840 0.100 0.000 0.757 145 L CB -0.849 41.251 42.059 0.068 0.000 0.899 145 L HN 0.122 nan 8.230 nan 0.000 0.434 146 T N -1.163 113.401 114.554 0.017 0.000 2.962 146 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 146 T C 1.718 176.397 174.700 -0.036 0.000 1.088 146 T CA 0.763 62.856 62.100 -0.011 0.000 1.127 146 T CB 0.114 68.989 68.868 0.012 0.000 0.883 146 T HN 0.081 nan 8.240 nan 0.000 0.493 147 V N 0.889 120.778 119.914 -0.042 0.000 3.235 147 V HA 0.193 4.313 4.120 -0.001 0.000 0.259 147 V C 2.515 178.524 176.094 -0.143 0.000 1.133 147 V CA 0.983 63.243 62.300 -0.066 0.000 1.128 147 V CB -0.611 31.167 31.823 -0.075 0.000 0.757 147 V HN 0.485 nan 8.190 nan 0.000 0.469 148 A N 1.138 123.822 122.820 -0.227 0.000 1.971 148 A HA -0.314 4.005 4.320 -0.001 0.000 0.222 148 A C 1.978 179.316 177.584 -0.410 0.000 1.182 148 A CA 2.344 54.046 52.037 -0.558 0.000 0.649 148 A CB -0.526 18.179 19.000 -0.493 0.000 0.818 148 A HN 0.859 nan 8.150 nan 0.000 0.458 149 E N -0.917 119.117 120.200 -0.276 0.000 2.478 149 E HA 0.031 4.380 4.350 -0.001 0.000 0.198 149 E C 1.268 177.748 176.600 -0.200 0.000 1.046 149 E CA 0.916 57.156 56.400 -0.268 0.000 0.870 149 E CB -0.165 29.418 29.700 -0.195 0.000 0.818 149 E HN 0.279 nan 8.360 nan 0.000 0.527 150 V N 0.983 120.805 119.914 -0.154 0.000 3.174 150 V HA 0.017 4.137 4.120 -0.001 0.000 0.254 150 V C 0.657 176.721 176.094 -0.051 0.000 1.120 150 V CA 0.216 62.472 62.300 -0.074 0.000 1.114 150 V CB 0.782 32.582 31.823 -0.038 0.000 0.756 150 V HN 0.148 nan 8.190 nan 0.000 0.467 151 V N 1.291 121.137 119.914 -0.113 0.000 2.446 151 V HA 0.117 4.237 4.120 -0.001 0.000 0.276 151 V C 0.878 177.007 176.094 0.058 0.000 1.030 151 V CA 0.517 62.782 62.300 -0.058 0.000 1.033 151 V CB 0.788 32.507 31.823 -0.174 0.000 0.993 151 V HN 0.497 nan 8.190 nan 0.000 0.477 152 E N 2.036 122.302 120.200 0.110 0.000 2.641 152 E HA 0.203 4.553 4.350 -0.001 0.000 0.224 152 E C 0.292 176.944 176.600 0.088 0.000 0.951 152 E CA 0.138 56.651 56.400 0.189 0.000 1.102 152 E CB 1.046 30.831 29.700 0.141 0.000 1.091 152 E HN 0.737 nan 8.360 nan 0.000 0.507 153 T N 0.027 114.620 114.554 0.065 0.000 2.903 153 T HA 0.182 4.532 4.350 -0.001 0.000 0.299 153 T C 0.626 175.350 174.700 0.040 0.000 1.093 153 T CA -0.612 61.509 62.100 0.036 0.000 1.002 153 T CB 1.276 70.163 68.868 0.032 0.000 1.127 153 T HN -0.093 nan 8.240 nan 0.000 0.488 154 M N 1.363 120.979 119.600 0.027 0.000 2.213 154 M HA -0.037 4.442 4.480 -0.001 0.000 0.263 154 M C 2.047 178.373 176.300 0.043 0.000 1.062 154 M CA 1.447 56.767 55.300 0.033 0.000 1.105 154 M CB -0.853 31.759 32.600 0.021 0.000 1.385 154 M HN 0.769 nan 8.290 nan 0.000 0.417 155 E N 0.405 120.628 120.200 0.039 0.000 2.072 155 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 155 E C 1.163 177.800 176.600 0.062 0.000 0.985 155 E CA 1.344 57.771 56.400 0.045 0.000 0.801 155 E CB 0.060 29.781 29.700 0.036 0.000 0.750 155 E HN 0.483 nan 8.360 nan 0.000 0.452 156 D N 1.126 121.566 120.400 0.066 0.000 2.097 156 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 156 D C 2.217 178.589 176.300 0.120 0.000 0.984 156 D CA 0.673 54.726 54.000 0.089 0.000 0.826 156 D CB -0.397 40.448 40.800 0.074 0.000 0.973 156 D HN 0.208 nan 8.370 nan 0.000 0.460 157 L N 1.642 122.919 121.223 0.090 0.000 1.990 157 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 157 L C 2.338 179.294 176.870 0.143 0.000 1.072 157 L CA 1.499 56.398 54.840 0.099 0.000 0.755 157 L CB -0.920 41.175 42.059 0.060 0.000 0.889 157 L HN -0.141 nan 8.230 nan 0.000 0.432 158 V N -0.298 119.677 119.914 0.103 0.000 2.453 158 V HA -0.345 3.774 4.120 -0.001 0.000 0.252 158 V C 2.452 178.613 176.094 0.110 0.000 1.068 158 V CA 2.231 64.588 62.300 0.095 0.000 1.070 158 V CB -1.000 30.862 31.823 0.065 0.000 0.664 158 V HN 0.645 nan 8.190 nan 0.000 0.461 159 T N -1.635 112.995 114.554 0.127 0.000 2.809 159 T HA -0.150 4.199 4.350 -0.001 0.000 0.260 159 T C 1.666 176.478 174.700 0.187 0.000 1.039 159 T CA 1.530 63.708 62.100 0.130 0.000 1.141 159 T CB -0.330 68.612 68.868 0.124 0.000 0.869 159 T HN 0.535 nan 8.240 nan 0.000 0.437 160 Y N 2.369 122.740 120.300 0.119 0.000 2.053 160 Y HA -0.266 4.284 4.550 -0.001 0.000 0.277 160 Y C 2.687 178.708 175.900 0.202 0.000 1.159 160 Y CA 2.037 60.241 58.100 0.174 0.000 1.125 160 Y CB -0.938 37.536 38.460 0.024 0.000 0.969 160 Y HN 0.120 nan 8.280 nan 0.000 0.492 161 T N 0.669 115.412 114.554 0.315 0.000 2.653 161 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 161 T C 1.801 176.555 174.700 0.091 0.000 1.035 161 T CA 2.105 64.323 62.100 0.197 0.000 1.154 161 T CB -0.312 68.650 68.868 0.158 0.000 0.862 161 T HN 0.325 nan 8.240 nan 0.000 0.441 162 K N 0.574 121.019 120.400 0.075 0.000 2.152 162 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 162 K C 2.108 178.695 176.600 -0.022 0.000 1.048 162 K CA 1.283 57.587 56.287 0.028 0.000 0.933 162 K CB -0.088 32.430 32.500 0.031 0.000 0.721 162 K HN 0.298 nan 8.250 nan 0.000 0.447 163 N N 0.604 119.271 118.700 -0.055 0.000 2.305 163 N HA -0.091 4.648 4.740 -0.001 0.000 0.179 163 N C 1.616 176.997 175.510 -0.215 0.000 1.019 163 N CA 0.483 53.416 53.050 -0.195 0.000 0.869 163 N CB -0.347 37.905 38.487 -0.391 0.000 1.000 163 N HN 0.011 nan 8.380 nan 0.000 0.431 164 L N 1.607 122.756 121.223 -0.124 0.000 2.083 164 L HA 0.066 4.406 4.340 -0.001 0.000 0.209 164 L C 1.949 178.807 176.870 -0.020 0.000 1.083 164 L CA 1.529 56.338 54.840 -0.051 0.000 0.752 164 L CB -1.278 40.782 42.059 0.002 0.000 0.899 164 L HN 0.171 nan 8.230 nan 0.000 0.433 165 G N -0.271 108.526 108.800 -0.005 0.000 2.459 165 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 165 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 165 G C -0.614 174.278 174.900 -0.012 0.000 1.183 165 G CA 0.871 45.975 45.100 0.007 0.000 0.776 165 G HN 0.366 nan 8.290 nan 0.000 0.552 166 P HA -0.004 nan 4.420 nan 0.000 0.214 166 P C 2.249 179.522 177.300 -0.045 0.000 1.162 166 P CA 1.762 64.838 63.100 -0.039 0.000 0.874 166 P CB -0.615 31.052 31.700 -0.056 0.000 0.784 167 G N -0.433 108.325 108.800 -0.071 0.000 2.475 167 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 167 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 167 G C 1.473 176.354 174.900 -0.031 0.000 1.125 167 G CA 0.888 45.948 45.100 -0.067 0.000 0.755 167 G HN 0.152 nan 8.290 nan 0.000 0.565 168 M N 0.531 120.121 119.600 -0.016 0.000 2.288 168 M HA 0.002 4.481 4.480 -0.001 0.000 0.266 168 M C 2.628 178.929 176.300 0.000 0.000 1.072 168 M CA 1.164 56.465 55.300 0.002 0.000 1.132 168 M CB -0.885 31.725 32.600 0.017 0.000 1.386 168 M HN 0.180 nan 8.290 nan 0.000 0.432 169 T N 0.054 114.605 114.554 -0.005 0.000 2.812 169 T HA -0.122 4.228 4.350 -0.001 0.000 0.264 169 T C 1.860 176.556 174.700 -0.006 0.000 1.042 169 T CA 1.145 63.243 62.100 -0.004 0.000 1.140 169 T CB -0.028 68.837 68.868 -0.006 0.000 0.870 169 T HN 0.360 nan 8.240 nan 0.000 0.445 170 K N 1.080 121.472 120.400 -0.012 0.000 2.002 170 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 170 K C 2.474 179.070 176.600 -0.006 0.000 1.048 170 K CA 1.364 57.644 56.287 -0.012 0.000 0.930 170 K CB -0.298 32.190 32.500 -0.020 0.000 0.714 170 K HN 0.298 nan 8.250 nan 0.000 0.438 171 M N 0.419 120.015 119.600 -0.006 0.000 2.108 171 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 171 M C 2.008 178.311 176.300 0.004 0.000 1.066 171 M CA 2.002 57.302 55.300 -0.000 0.000 1.107 171 M CB -0.186 32.415 32.600 0.001 0.000 1.356 171 M HN 0.250 nan 8.290 nan 0.000 0.406 172 A N 0.792 123.615 122.820 0.005 0.000 1.883 172 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 172 A C 2.242 179.830 177.584 0.007 0.000 1.186 172 A CA 2.162 54.203 52.037 0.007 0.000 0.624 172 A CB -0.931 18.073 19.000 0.008 0.000 0.822 172 A HN 0.652 nan 8.150 nan 0.000 0.444 173 K N -0.754 119.649 120.400 0.005 0.000 2.026 173 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 173 K C 2.134 178.738 176.600 0.007 0.000 1.048 173 K CA 1.851 58.141 56.287 0.005 0.000 0.929 173 K CB -0.300 32.200 32.500 0.001 0.000 0.713 173 K HN 0.530 nan 8.250 nan 0.000 0.439 174 M N 0.784 120.388 119.600 0.007 0.000 2.080 174 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 174 M C 2.155 178.465 176.300 0.017 0.000 1.068 174 M CA 1.320 56.627 55.300 0.011 0.000 1.109 174 M CB -0.275 32.331 32.600 0.010 0.000 1.342 174 M HN 0.136 nan 8.290 nan 0.000 0.405 175 I N 0.255 120.835 120.570 0.016 0.000 2.361 175 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 175 I C 1.949 178.080 176.117 0.023 0.000 1.133 175 I CA 1.609 62.921 61.300 0.021 0.000 1.413 175 I CB -1.291 36.719 38.000 0.018 0.000 1.073 175 I HN 0.352 nan 8.210 nan 0.000 0.424 176 D N 1.044 121.455 120.400 0.018 0.000 2.084 176 D HA -0.188 4.452 4.640 -0.001 0.000 0.196 176 D C 2.076 178.388 176.300 0.020 0.000 0.985 176 D CA 1.421 55.431 54.000 0.018 0.000 0.826 176 D CB 0.131 40.939 40.800 0.013 0.000 0.978 176 D HN 0.311 nan 8.370 nan 0.000 0.456 177 E N -0.505 119.705 120.200 0.017 0.000 2.051 177 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 177 E C 2.165 178.781 176.600 0.027 0.000 0.991 177 E CA 0.883 57.293 56.400 0.018 0.000 0.799 177 E CB -0.037 29.671 29.700 0.012 0.000 0.748 177 E HN 0.050 nan 8.360 nan 0.000 0.449 178 R N 1.508 122.028 120.500 0.034 0.000 2.080 178 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 178 R C 2.316 178.651 176.300 0.059 0.000 1.137 178 R CA 2.330 58.460 56.100 0.049 0.000 0.943 178 R CB -0.479 29.853 30.300 0.053 0.000 0.846 178 R HN 0.188 nan 8.270 nan 0.000 0.431 179 Q N 0.228 120.060 119.800 0.053 0.000 2.181 179 Q HA -0.183 4.157 4.340 -0.001 0.000 0.205 179 Q C 1.728 177.759 176.000 0.052 0.000 0.980 179 Q CA 1.998 57.836 55.803 0.059 0.000 0.862 179 Q CB -0.589 28.177 28.738 0.047 0.000 0.905 179 Q HN 0.543 nan 8.270 nan 0.000 0.429 180 Q N -0.559 119.264 119.800 0.039 0.000 2.500 180 Q HA -0.130 4.210 4.340 -0.001 0.000 0.213 180 Q C 1.122 177.143 176.000 0.035 0.000 0.974 180 Q CA 1.160 56.981 55.803 0.031 0.000 0.918 180 Q CB 0.133 28.884 28.738 0.021 0.000 0.980 180 Q HN 0.505 nan 8.270 nan 0.000 0.505 181 E N -0.347 119.881 120.200 0.047 0.000 2.330 181 E HA 0.096 4.445 4.350 -0.001 0.000 0.200 181 E C -0.144 176.498 176.600 0.070 0.000 0.922 181 E CA -0.040 56.389 56.400 0.048 0.000 0.935 181 E CB 0.418 30.145 29.700 0.045 0.000 0.917 181 E HN 0.144 nan 8.360 nan 0.000 0.491 182 L N 1.545 122.829 121.223 0.102 0.000 2.529 182 L HA -0.000 4.339 4.340 -0.001 0.000 0.287 182 L C 1.360 178.306 176.870 0.127 0.000 1.241 182 L CA 0.852 55.781 54.840 0.149 0.000 0.857 182 L CB 0.585 42.756 42.059 0.186 0.000 1.113 182 L HN 0.271 nan 8.230 nan 0.000 0.504 183 T N -2.865 111.783 114.554 0.158 0.000 3.037 183 T HA -0.036 4.314 4.350 -0.001 0.000 0.251 183 T C 0.614 175.412 174.700 0.163 0.000 1.079 183 T CA 0.010 62.193 62.100 0.138 0.000 1.067 183 T CB -0.175 68.778 68.868 0.142 0.000 0.948 183 T HN 0.479 nan 8.240 nan 0.000 0.496 184 H N 1.992 121.080 119.070 0.031 0.000 2.846 184 H HA 0.446 5.002 4.556 -0.001 0.000 0.278 184 H C 1.288 176.576 175.328 -0.065 0.000 1.117 184 H CA -0.722 55.282 56.048 -0.073 0.000 1.406 184 H CB 1.286 30.881 29.762 -0.279 0.000 1.445 184 H HN 0.050 nan 8.280 nan 0.000 0.469 185 Q N 3.213 122.875 119.800 -0.230 0.000 2.112 185 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 185 Q C 1.288 177.140 176.000 -0.246 0.000 0.987 185 Q CA 2.088 57.780 55.803 -0.185 0.000 0.858 185 Q CB 0.226 28.884 28.738 -0.134 0.000 0.905 185 Q HN 0.765 nan 8.270 nan 0.000 0.420 186 E N -1.248 118.648 120.200 -0.508 0.000 2.110 186 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 186 E C 1.809 178.382 176.600 -0.044 0.000 0.988 186 E CA 1.493 57.704 56.400 -0.314 0.000 0.804 186 E CB -0.179 29.285 29.700 -0.394 0.000 0.745 186 E HN 0.661 nan 8.360 nan 0.000 0.458 187 H N -0.565 118.453 119.070 -0.086 0.000 2.395 187 H HA 0.109 4.665 4.556 -0.001 0.000 0.299 187 H C 1.987 177.324 175.328 0.015 0.000 1.070 187 H CA 0.469 56.535 56.048 0.031 0.000 1.356 187 H CB 0.212 30.051 29.762 0.129 0.000 1.401 187 H HN -0.018 nan 8.280 nan 0.000 0.524 188 R N 0.487 121.055 120.500 0.113 0.000 2.096 188 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 188 R C 2.289 178.610 176.300 0.035 0.000 1.127 188 R CA 1.122 57.260 56.100 0.064 0.000 0.968 188 R CB -0.250 30.070 30.300 0.033 0.000 0.861 188 R HN 0.170 nan 8.270 nan 0.000 0.440 189 V N 1.353 121.275 119.914 0.013 0.000 2.323 189 V HA -0.233 3.887 4.120 -0.001 0.000 0.244 189 V C 2.364 178.466 176.094 0.013 0.000 1.041 189 V CA 1.672 63.973 62.300 0.001 0.000 1.025 189 V CB -0.352 31.456 31.823 -0.024 0.000 0.656 189 V HN 0.289 nan 8.190 nan 0.000 0.451 190 M N -0.758 118.859 119.600 0.029 0.000 2.117 190 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 190 M C 2.210 178.523 176.300 0.021 0.000 1.065 190 M CA 1.916 57.231 55.300 0.026 0.000 1.114 190 M CB -0.535 32.088 32.600 0.039 0.000 1.361 190 M HN 0.257 nan 8.290 nan 0.000 0.408 191 L N -0.545 120.699 121.223 0.034 0.000 2.017 191 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 191 L C 2.489 179.371 176.870 0.020 0.000 1.073 191 L CA 0.946 55.803 54.840 0.027 0.000 0.745 191 L CB -0.608 41.477 42.059 0.042 0.000 0.894 191 L HN 0.110 nan 8.230 nan 0.000 0.432 192 V N 0.124 120.050 119.914 0.021 0.000 2.407 192 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 192 V C 2.133 178.234 176.094 0.010 0.000 1.055 192 V CA 1.762 64.071 62.300 0.015 0.000 1.049 192 V CB -0.661 31.170 31.823 0.013 0.000 0.662 192 V HN 0.488 nan 8.190 nan 0.000 0.455 193 N N -0.101 118.604 118.700 0.008 0.000 2.270 193 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 193 N C 2.078 177.590 175.510 0.004 0.000 1.016 193 N CA 1.466 54.519 53.050 0.005 0.000 0.870 193 N CB -0.270 38.218 38.487 0.003 0.000 0.979 193 N HN 0.370 nan 8.380 nan 0.000 0.431 194 S N 0.576 116.278 115.700 0.004 0.000 2.371 194 S HA -0.033 4.436 4.470 -0.001 0.000 0.224 194 S C 1.822 176.424 174.600 0.003 0.000 1.029 194 S CA 0.687 58.887 58.200 0.001 0.000 0.978 194 S CB -0.078 63.120 63.200 -0.002 0.000 0.833 194 S HN 0.166 nan 8.310 nan 0.000 0.466 195 M N 2.379 121.983 119.600 0.007 0.000 2.175 195 M HA 0.037 4.517 4.480 -0.001 0.000 0.264 195 M C 1.432 177.738 176.300 0.010 0.000 1.063 195 M CA 1.105 56.411 55.300 0.009 0.000 1.119 195 M CB -0.969 31.637 32.600 0.011 0.000 1.377 195 M HN 0.083 nan 8.290 nan 0.000 0.415 196 N N -0.741 117.965 118.700 0.009 0.000 2.080 196 N HA -0.099 4.640 4.740 -0.001 0.000 0.189 196 N C 1.586 177.103 175.510 0.011 0.000 1.036 196 N CA 2.083 55.139 53.050 0.010 0.000 0.846 196 N CB -0.753 37.739 38.487 0.009 0.000 1.015 196 N HN 0.356 nan 8.380 nan 0.000 0.423 197 T N 0.841 115.401 114.554 0.009 0.000 2.720 197 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 197 T C 2.104 176.810 174.700 0.010 0.000 1.037 197 T CA 0.950 63.055 62.100 0.009 0.000 1.144 197 T CB -0.419 68.451 68.868 0.003 0.000 0.864 197 T HN -0.026 nan 8.240 nan 0.000 0.444 198 V N 1.326 121.245 119.914 0.009 0.000 2.343 198 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 198 V C 2.396 178.502 176.094 0.019 0.000 1.051 198 V CA 1.627 63.934 62.300 0.012 0.000 1.036 198 V CB -0.443 31.386 31.823 0.010 0.000 0.654 198 V HN 0.498 nan 8.190 nan 0.000 0.451 199 K N 0.408 120.819 120.400 0.018 0.000 2.147 199 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 199 K C 2.027 178.641 176.600 0.024 0.000 1.049 199 K CA 1.770 58.070 56.287 0.021 0.000 0.936 199 K CB -0.157 32.353 32.500 0.017 0.000 0.722 199 K HN 0.788 nan 8.250 nan 0.000 0.446 200 E N 0.821 121.034 120.200 0.022 0.000 2.299 200 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 200 E C 1.741 178.359 176.600 0.031 0.000 0.998 200 E CA 0.440 56.855 56.400 0.025 0.000 0.851 200 E CB -0.125 29.589 29.700 0.023 0.000 0.795 200 E HN 0.202 nan 8.360 nan 0.000 0.492 201 L N 0.445 121.686 121.223 0.031 0.000 2.313 201 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 201 L C 2.276 179.171 176.870 0.041 0.000 1.119 201 L CA -0.041 54.820 54.840 0.036 0.000 0.809 201 L CB -0.224 41.851 42.059 0.027 0.000 0.933 201 L HN 0.206 nan 8.230 nan 0.000 0.449 202 L N 1.657 122.905 121.223 0.043 0.000 1.963 202 L HA -0.157 4.182 4.340 -0.001 0.000 0.220 202 L C -0.384 176.520 176.870 0.057 0.000 1.076 202 L CA 2.449 57.322 54.840 0.055 0.000 0.772 202 L CB -1.749 40.341 42.059 0.052 0.000 0.892 202 L HN 0.101 nan 8.230 nan 0.000 0.435 203 P HA -0.130 nan 4.420 nan 0.000 0.218 203 P C 2.014 179.339 177.300 0.043 0.000 1.148 203 P CA 1.597 64.724 63.100 0.045 0.000 0.822 203 P CB -0.097 31.625 31.700 0.037 0.000 0.784 204 V N 0.148 120.087 119.914 0.042 0.000 2.427 204 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 204 V C 2.670 178.788 176.094 0.041 0.000 1.051 204 V CA 1.458 63.783 62.300 0.042 0.000 1.048 204 V CB -1.300 30.552 31.823 0.049 0.000 0.666 204 V HN 0.034 nan 8.190 nan 0.000 0.456 205 L N -0.047 121.201 121.223 0.042 0.000 1.994 205 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 205 L C 2.276 179.156 176.870 0.017 0.000 1.071 205 L CA 2.040 56.896 54.840 0.028 0.000 0.745 205 L CB -0.593 41.489 42.059 0.038 0.000 0.892 205 L HN 0.122 nan 8.230 nan 0.000 0.431 206 I N -0.524 120.072 120.570 0.043 0.000 2.208 206 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 206 I C 2.769 178.907 176.117 0.036 0.000 1.097 206 I CA 1.762 63.091 61.300 0.048 0.000 1.363 206 I CB -1.691 36.354 38.000 0.076 0.000 1.051 206 I HN 0.458 nan 8.210 nan 0.000 0.413 207 S N 0.710 116.432 115.700 0.037 0.000 2.356 207 S HA -0.124 4.346 4.470 -0.001 0.000 0.223 207 S C 2.247 176.869 174.600 0.037 0.000 1.032 207 S CA 1.455 59.676 58.200 0.035 0.000 1.005 207 S CB -0.199 63.021 63.200 0.033 0.000 0.867 207 S HN 0.465 nan 8.310 nan 0.000 0.449 208 A N 1.077 123.916 122.820 0.033 0.000 1.978 208 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 208 A C 2.228 179.845 177.584 0.055 0.000 1.170 208 A CA 1.663 53.723 52.037 0.038 0.000 0.636 208 A CB -0.592 18.423 19.000 0.025 0.000 0.810 208 A HN 0.649 nan 8.150 nan 0.000 0.448 209 M N -1.317 118.298 119.600 0.025 0.000 2.193 209 M HA -0.071 4.409 4.480 -0.001 0.000 0.265 209 M C 2.243 178.605 176.300 0.102 0.000 1.071 209 M CA 1.156 56.475 55.300 0.031 0.000 1.140 209 M CB -0.189 32.364 32.600 -0.078 0.000 1.369 209 M HN 0.245 nan 8.290 nan 0.000 0.423 210 K N 0.988 121.426 120.400 0.063 0.000 2.009 210 K HA -0.144 4.175 4.320 -0.001 0.000 0.210 210 K C 1.772 178.404 176.600 0.054 0.000 1.049 210 K CA 1.658 57.977 56.287 0.054 0.000 0.929 210 K CB -0.468 32.055 32.500 0.039 0.000 0.714 210 K HN 0.333 nan 8.250 nan 0.000 0.440 211 I N 0.411 121.016 120.570 0.059 0.000 2.264 211 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 211 I C 2.316 178.467 176.117 0.057 0.000 1.111 211 I CA 1.032 62.359 61.300 0.046 0.000 1.382 211 I CB -0.288 37.741 38.000 0.049 0.000 1.060 211 I HN 0.103 nan 8.210 nan 0.000 0.418 212 F N 1.171 121.104 119.950 -0.027 0.000 2.102 212 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 212 F C 2.305 178.088 175.800 -0.029 0.000 1.105 212 F CA 1.645 59.626 58.000 -0.031 0.000 1.239 212 F CB -0.487 38.487 39.000 -0.043 0.000 0.991 212 F HN -0.232 nan 8.300 nan 0.000 0.474 213 V N 0.056 119.912 119.914 -0.096 0.000 2.295 213 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 213 V C 2.356 178.332 176.094 -0.197 0.000 1.049 213 V CA 2.393 64.585 62.300 -0.180 0.000 1.024 213 V CB -1.174 30.655 31.823 0.009 0.000 0.648 213 V HN 0.444 nan 8.190 nan 0.000 0.447 214 T N -0.208 114.280 114.554 -0.110 0.000 2.652 214 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 214 T C 1.949 176.575 174.700 -0.124 0.000 1.039 214 T CA 2.282 64.329 62.100 -0.089 0.000 1.153 214 T CB -0.476 68.365 68.868 -0.046 0.000 0.863 214 T HN 0.565 nan 8.240 nan 0.000 0.428 215 T N 1.546 116.009 114.554 -0.151 0.000 2.777 215 T HA -0.061 4.289 4.350 -0.001 0.000 0.266 215 T C 1.947 176.516 174.700 -0.218 0.000 1.040 215 T CA 1.156 63.165 62.100 -0.151 0.000 1.141 215 T CB -0.189 68.608 68.868 -0.118 0.000 0.868 215 T HN 0.383 nan 8.240 nan 0.000 0.444 216 K N 0.993 121.158 120.400 -0.393 0.000 2.152 216 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 216 K C 1.599 178.063 176.600 -0.228 0.000 1.048 216 K CA 1.151 57.194 56.287 -0.407 0.000 0.933 216 K CB -0.041 32.034 32.500 -0.708 0.000 0.721 216 K HN 0.139 nan 8.250 nan 0.000 0.447 217 N N 0.346 118.933 118.700 -0.188 0.000 2.467 217 N HA 0.005 4.744 4.740 -0.001 0.000 0.184 217 N C -0.094 175.365 175.510 -0.084 0.000 1.106 217 N CA 0.205 53.187 53.050 -0.115 0.000 0.892 217 N CB 0.439 38.871 38.487 -0.093 0.000 0.969 217 N HN -0.003 nan 8.380 nan 0.000 0.454 218 S N 0.300 115.947 115.700 -0.088 0.000 2.652 218 S HA 0.185 4.654 4.470 -0.001 0.000 0.270 218 S C 0.319 174.886 174.600 -0.055 0.000 1.243 218 S CA -0.563 57.599 58.200 -0.062 0.000 0.999 218 S CB 1.562 64.727 63.200 -0.058 0.000 0.973 218 S HN 0.110 nan 8.310 nan 0.000 0.544 219 K N 1.689 122.064 120.400 -0.041 0.000 2.234 219 K HA 0.192 4.511 4.320 -0.001 0.000 0.277 219 K C -0.364 176.218 176.600 -0.030 0.000 1.038 219 K CA -0.220 56.046 56.287 -0.034 0.000 0.888 219 K CB 0.028 32.513 32.500 -0.026 0.000 1.091 219 K HN 0.630 nan 8.250 nan 0.000 0.467 220 N N 2.475 121.157 118.700 -0.030 0.000 2.782 220 N HA -0.151 4.589 4.740 -0.001 0.000 0.251 220 N C -1.120 174.374 175.510 -0.026 0.000 1.101 220 N CA 0.886 53.921 53.050 -0.025 0.000 0.764 220 N CB -0.486 37.990 38.487 -0.019 0.000 1.122 220 N HN 0.701 nan 8.380 nan 0.000 0.561 221 Q N 0.419 120.198 119.800 -0.035 0.000 2.257 221 Q HA 0.501 4.841 4.340 -0.001 0.000 0.255 221 Q C 0.958 176.937 176.000 -0.035 0.000 0.920 221 Q CA -0.236 55.546 55.803 -0.035 0.000 0.927 221 Q CB 1.138 29.849 28.738 -0.046 0.000 1.229 221 Q HN 0.311 nan 8.270 nan 0.000 0.433 222 G N 1.836 110.622 108.800 -0.023 0.000 2.442 222 G HA2 0.382 4.342 3.960 -0.001 0.000 0.249 222 G HA3 0.382 4.342 3.960 -0.001 0.000 0.249 222 G C 0.654 175.548 174.900 -0.010 0.000 1.263 222 G CA -0.319 44.773 45.100 -0.013 0.000 0.846 222 G HN 0.753 nan 8.290 nan 0.000 0.555 223 I N -1.202 119.373 120.570 0.008 0.000 4.240 223 I HA 0.341 4.511 4.170 -0.001 0.000 0.331 223 I C 1.186 177.365 176.117 0.103 0.000 1.381 223 I CA -0.092 61.235 61.300 0.045 0.000 1.136 223 I CB 0.426 38.432 38.000 0.010 0.000 1.137 223 I HN 0.559 nan 8.210 nan 0.000 0.411 224 E N 2.127 122.364 120.200 0.061 0.000 2.049 224 E HA -0.306 4.043 4.350 -0.001 0.000 0.198 224 E C 1.864 178.494 176.600 0.049 0.000 1.007 224 E CA 2.273 58.705 56.400 0.054 0.000 0.809 224 E CB 0.087 29.803 29.700 0.028 0.000 0.749 224 E HN 0.676 nan 8.360 nan 0.000 0.450 225 E N -0.244 119.977 120.200 0.035 0.000 2.107 225 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 225 E C 1.875 178.500 176.600 0.041 0.000 0.982 225 E CA 0.779 57.191 56.400 0.021 0.000 0.809 225 E CB -0.040 29.661 29.700 0.001 0.000 0.756 225 E HN 0.250 nan 8.360 nan 0.000 0.459 226 A N 0.980 123.848 122.820 0.080 0.000 1.978 226 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 226 A C 2.125 179.793 177.584 0.140 0.000 1.170 226 A CA 1.106 53.220 52.037 0.129 0.000 0.636 226 A CB -0.586 18.528 19.000 0.190 0.000 0.810 226 A HN 0.419 nan 8.150 nan 0.000 0.448 227 L N -1.124 120.179 121.223 0.133 0.000 2.023 227 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 227 L C 2.554 179.408 176.870 -0.026 0.000 1.073 227 L CA 1.720 56.566 54.840 0.010 0.000 0.745 227 L CB -0.259 41.833 42.059 0.054 0.000 0.900 227 L HN 0.199 nan 8.230 nan 0.000 0.435 228 K N 0.339 120.747 120.400 0.013 0.000 2.063 228 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 228 K C 1.877 178.508 176.600 0.052 0.000 1.048 228 K CA 1.615 57.918 56.287 0.027 0.000 0.928 228 K CB -0.557 31.952 32.500 0.014 0.000 0.713 228 K HN 0.325 nan 8.250 nan 0.000 0.442 229 N N 0.811 119.526 118.700 0.025 0.000 2.104 229 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 229 N C 1.897 177.448 175.510 0.069 0.000 1.024 229 N CA 1.040 54.112 53.050 0.035 0.000 0.853 229 N CB -0.227 38.269 38.487 0.013 0.000 1.008 229 N HN 0.303 nan 8.380 nan 0.000 0.424 230 R N 0.740 121.246 120.500 0.010 0.000 2.062 230 R HA 0.005 4.345 4.340 -0.001 0.000 0.229 230 R C 1.333 177.619 176.300 -0.023 0.000 1.128 230 R CA 1.152 57.229 56.100 -0.037 0.000 0.960 230 R CB -0.066 30.141 30.300 -0.154 0.000 0.855 230 R HN 0.158 nan 8.270 nan 0.000 0.432 231 N N 0.465 119.149 118.700 -0.026 0.000 2.149 231 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 231 N C 1.489 177.021 175.510 0.035 0.000 1.019 231 N CA 1.215 54.253 53.050 -0.019 0.000 0.857 231 N CB -0.515 37.959 38.487 -0.021 0.000 0.997 231 N HN 0.193 nan 8.380 nan 0.000 0.426 232 F N 1.824 121.745 119.950 -0.048 0.000 2.102 232 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 232 F C 2.235 178.018 175.800 -0.028 0.000 1.105 232 F CA 1.344 59.325 58.000 -0.032 0.000 1.239 232 F CB -0.503 38.482 39.000 -0.024 0.000 0.991 232 F HN -0.031 nan 8.300 nan 0.000 0.474 233 T N -0.287 114.349 114.554 0.137 0.000 2.708 233 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 233 T C 2.170 176.846 174.700 -0.041 0.000 1.037 233 T CA 1.523 63.652 62.100 0.049 0.000 1.146 233 T CB -0.680 68.231 68.868 0.072 0.000 0.865 233 T HN 0.105 nan 8.240 nan 0.000 0.435 234 V N 1.641 121.529 119.914 -0.044 0.000 2.392 234 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 234 V C 2.526 178.569 176.094 -0.085 0.000 1.059 234 V CA 2.042 64.309 62.300 -0.055 0.000 1.051 234 V CB -0.542 31.243 31.823 -0.063 0.000 0.658 234 V HN 0.611 nan 8.190 nan 0.000 0.455 235 E N -0.002 120.114 120.200 -0.140 0.000 2.158 235 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 235 E C 2.178 178.652 176.600 -0.210 0.000 0.982 235 E CA 0.908 57.203 56.400 -0.176 0.000 0.823 235 E CB -0.002 29.568 29.700 -0.217 0.000 0.766 235 E HN 0.580 nan 8.360 nan 0.000 0.468 236 K N 0.051 120.289 120.400 -0.270 0.000 2.057 236 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 236 K C 2.236 178.769 176.600 -0.112 0.000 1.050 236 K CA 1.599 57.754 56.287 -0.220 0.000 0.935 236 K CB -0.051 32.316 32.500 -0.220 0.000 0.715 236 K HN 0.195 nan 8.250 nan 0.000 0.439 237 M N 0.358 119.911 119.600 -0.079 0.000 2.086 237 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 237 M C 2.256 178.535 176.300 -0.035 0.000 1.067 237 M CA 1.534 56.812 55.300 -0.036 0.000 1.116 237 M CB -0.309 32.285 32.600 -0.009 0.000 1.348 237 M HN 0.029 nan 8.290 nan 0.000 0.407 238 S N 0.804 116.478 115.700 -0.045 0.000 2.370 238 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 238 S C 2.093 176.667 174.600 -0.044 0.000 1.033 238 S CA 1.437 59.615 58.200 -0.037 0.000 1.011 238 S CB -0.476 62.699 63.200 -0.042 0.000 0.852 238 S HN 0.570 nan 8.310 nan 0.000 0.457 239 A N 1.570 124.351 122.820 -0.063 0.000 1.933 239 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 239 A C 2.110 179.667 177.584 -0.045 0.000 1.175 239 A CA 1.214 53.215 52.037 -0.060 0.000 0.628 239 A CB -0.388 18.564 19.000 -0.081 0.000 0.814 239 A HN 0.292 nan 8.150 nan 0.000 0.444 240 E N 0.136 120.311 120.200 -0.041 0.000 2.047 240 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 240 E C 1.978 178.566 176.600 -0.020 0.000 0.987 240 E CA 1.039 57.423 56.400 -0.027 0.000 0.799 240 E CB -0.436 29.252 29.700 -0.021 0.000 0.752 240 E HN 0.722 nan 8.360 nan 0.000 0.449 241 I N 1.561 122.121 120.570 -0.017 0.000 2.226 241 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 241 I C 2.036 178.144 176.117 -0.015 0.000 1.100 241 I CA 0.810 62.103 61.300 -0.010 0.000 1.374 241 I CB -0.316 37.682 38.000 -0.003 0.000 1.057 241 I HN 0.054 nan 8.210 nan 0.000 0.413 242 N N 0.599 119.286 118.700 -0.022 0.000 2.223 242 N HA -0.217 4.522 4.740 -0.001 0.000 0.185 242 N C 1.822 177.314 175.510 -0.029 0.000 1.016 242 N CA 1.213 54.248 53.050 -0.025 0.000 0.863 242 N CB -0.152 38.317 38.487 -0.029 0.000 0.983 242 N HN 0.341 nan 8.380 nan 0.000 0.429 243 E N 1.111 121.293 120.200 -0.029 0.000 2.150 243 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 243 E C 1.955 178.536 176.600 -0.031 0.000 0.985 243 E CA 0.639 57.020 56.400 -0.032 0.000 0.814 243 E CB -0.192 29.491 29.700 -0.029 0.000 0.752 243 E HN 0.337 nan 8.360 nan 0.000 0.466 244 I N 0.051 120.608 120.570 -0.022 0.000 2.252 244 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 244 I C 2.183 178.288 176.117 -0.021 0.000 1.102 244 I CA 0.807 62.098 61.300 -0.016 0.000 1.385 244 I CB -0.165 37.831 38.000 -0.006 0.000 1.064 244 I HN 0.152 nan 8.210 nan 0.000 0.414 245 I N 0.358 120.915 120.570 -0.021 0.000 2.286 245 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 245 I C 2.771 178.866 176.117 -0.036 0.000 1.115 245 I CA 1.285 62.571 61.300 -0.022 0.000 1.392 245 I CB -0.415 37.573 38.000 -0.020 0.000 1.065 245 I HN 0.236 nan 8.210 nan 0.000 0.418 246 R N 0.837 121.309 120.500 -0.045 0.000 2.066 246 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 246 R C 2.287 178.531 176.300 -0.092 0.000 1.131 246 R CA 1.527 57.590 56.100 -0.062 0.000 0.955 246 R CB -0.125 30.139 30.300 -0.060 0.000 0.851 246 R HN 0.148 nan 8.270 nan 0.000 0.432 247 V N 1.671 121.524 119.914 -0.102 0.000 2.295 247 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 247 V C 2.417 178.427 176.094 -0.139 0.000 1.049 247 V CA 1.651 63.849 62.300 -0.170 0.000 1.024 247 V CB -0.492 31.260 31.823 -0.119 0.000 0.648 247 V HN 0.345 nan 8.190 nan 0.000 0.447 248 L N -0.008 121.180 121.223 -0.060 0.000 2.270 248 L HA -0.275 4.065 4.340 -0.001 0.000 0.217 248 L C 2.500 179.351 176.870 -0.032 0.000 1.107 248 L CA 1.550 56.379 54.840 -0.019 0.000 0.772 248 L CB -0.518 41.540 42.059 -0.002 0.000 0.902 248 L HN 0.497 nan 8.230 nan 0.000 0.439 249 Q N -0.497 119.264 119.800 -0.065 0.000 2.392 249 Q HA 0.098 4.438 4.340 -0.001 0.000 0.203 249 Q C 0.573 176.514 176.000 -0.099 0.000 0.917 249 Q CA 0.099 55.860 55.803 -0.070 0.000 0.939 249 Q CB 0.291 28.991 28.738 -0.063 0.000 1.063 249 Q HN 0.511 nan 8.270 nan 0.000 0.516 250 L N 2.592 123.735 121.223 -0.132 0.000 2.391 250 L HA 0.104 4.443 4.340 -0.001 0.000 0.249 250 L C 0.469 177.303 176.870 -0.060 0.000 1.308 250 L CA 0.208 54.968 54.840 -0.133 0.000 1.209 250 L CB -0.541 41.312 42.059 -0.345 0.000 1.401 250 L HN 0.149 nan 8.230 nan 0.000 0.416 251 T N -4.380 110.083 114.554 -0.152 0.000 3.288 251 T HA 0.215 4.564 4.350 -0.001 0.000 0.293 251 T C 0.406 174.890 174.700 -0.361 0.000 1.008 251 T CA -0.360 61.505 62.100 -0.392 0.000 0.929 251 T CB 0.337 68.876 68.868 -0.549 0.000 1.152 251 T HN 0.188 nan 8.240 nan 0.000 0.517 252 S N 2.424 118.024 115.700 -0.167 0.000 2.774 252 S HA 0.280 4.750 4.470 -0.001 0.000 0.297 252 S C 0.917 175.411 174.600 -0.177 0.000 1.143 252 S CA -1.156 56.936 58.200 -0.180 0.000 1.090 252 S CB 0.431 63.482 63.200 -0.248 0.000 1.019 252 S HN 0.562 nan 8.310 nan 0.000 0.482 253 W N 2.583 123.859 121.300 -0.040 0.000 2.313 253 W HA -0.217 4.443 4.660 -0.000 0.000 0.293 253 W C 0.663 177.181 176.519 -0.001 0.000 1.216 253 W CA 1.418 58.750 57.345 -0.022 0.000 1.223 253 W CB -0.978 28.455 29.460 -0.045 0.000 1.138 253 W HN 0.525 nan 8.180 nan 0.000 0.535 254 D N 1.273 120.899 120.400 -1.290 0.000 2.133 254 D HA -0.222 4.417 4.640 -0.001 0.000 0.192 254 D C 1.827 177.843 176.300 -0.474 0.000 1.001 254 D CA 2.453 55.719 54.000 -1.224 0.000 0.844 254 D CB -0.384 39.789 40.800 -1.044 0.000 0.944 254 D HN 0.435 nan 8.370 nan 0.000 0.447 255 E N -0.471 119.543 120.200 -0.309 0.000 2.371 255 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 255 E C 0.237 176.806 176.600 -0.052 0.000 1.012 255 E CA 0.261 56.568 56.400 -0.154 0.000 0.860 255 E CB 0.280 29.901 29.700 -0.131 0.000 0.811 255 E HN 0.051 nan 8.360 nan 0.000 0.502 256 D N 0.627 121.031 120.400 0.006 0.000 3.088 256 D HA 0.238 4.878 4.640 -0.001 0.000 0.310 256 D C -0.912 175.524 176.300 0.227 0.000 1.351 256 D CA -0.284 53.804 54.000 0.146 0.000 0.921 256 D CB -0.027 40.879 40.800 0.176 0.000 1.045 256 D HN 0.042 nan 8.370 nan 0.000 0.504 257 A N 0.664 123.544 122.820 0.100 0.000 2.304 257 A HA 0.511 4.830 4.320 -0.001 0.000 0.271 257 A C -0.003 177.539 177.584 -0.071 0.000 1.091 257 A CA -0.542 51.535 52.037 0.068 0.000 0.812 257 A CB 0.504 19.530 19.000 0.044 0.000 1.056 257 A HN 0.397 nan 8.150 nan 0.000 0.489 258 W N 0.000 121.137 121.300 -0.271 0.000 2.388 258 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 258 W CA 0.000 57.156 57.345 -0.315 0.000 1.226 258 W CB 0.000 29.274 29.460 -0.311 0.000 1.126 258 W HN 0.000 nan 8.180 nan 0.000 0.535