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 1se2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE XXXXTGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 S N 1.050 116.774 115.700 0.039 0.000 4.684 2 S HA -0.235 4.235 4.470 0.001 0.000 0.564 2 S C -0.009 174.631 174.600 0.067 0.000 0.942 2 S CA 1.061 59.302 58.200 0.069 0.000 1.089 2 S CB -0.323 62.910 63.200 0.056 0.000 1.736 2 S HN 0.350 nan 8.310 nan 0.000 0.387 3 Q N 4.342 124.213 119.800 0.118 0.000 2.316 3 Q HA 0.432 4.772 4.340 0.001 0.000 0.264 3 Q C -2.260 173.846 176.000 0.177 0.000 0.987 3 Q CA -2.474 53.402 55.803 0.122 0.000 0.852 3 Q CB 1.277 30.075 28.738 0.100 0.000 1.287 3 Q HN 0.274 nan 8.270 nan 0.000 0.448 4 P HA 0.003 nan 4.420 nan 0.000 0.278 4 P C -0.928 176.487 177.300 0.191 0.000 1.270 4 P CA -0.035 63.141 63.100 0.126 0.000 0.800 4 P CB 0.519 32.268 31.700 0.081 0.000 1.142 5 D N -0.955 119.419 120.400 -0.043 0.000 2.388 5 D HA 0.297 4.937 4.640 0.001 0.000 0.254 5 D C -2.220 173.707 176.300 -0.620 0.000 1.111 5 D CA -1.568 52.183 54.000 -0.415 0.000 0.993 5 D CB -1.058 39.502 40.800 -0.400 0.000 1.118 5 D HN 0.118 nan 8.370 nan 0.000 0.502 6 P HA 0.010 nan 4.420 nan 0.000 0.260 6 P C -0.207 176.778 177.300 -0.525 0.000 1.185 6 P CA 0.467 62.861 63.100 -1.177 0.000 0.763 6 P CB 0.185 30.846 31.700 -1.731 0.000 0.776 7 T N 5.938 120.322 114.554 -0.283 0.000 2.907 7 T HA 0.109 4.460 4.350 0.001 0.000 0.298 7 T C -1.275 173.342 174.700 -0.137 0.000 1.017 7 T CA -1.232 60.776 62.100 -0.153 0.000 1.118 7 T CB 0.399 69.228 68.868 -0.066 0.000 0.948 7 T HN 0.260 nan 8.240 nan 0.000 0.531 8 P HA -0.109 nan 4.420 nan 0.000 0.209 8 P C 0.150 177.431 177.300 -0.030 0.000 1.167 8 P CA 1.100 64.163 63.100 -0.060 0.000 0.941 8 P CB 0.152 31.828 31.700 -0.040 0.000 0.787 9 D N -0.619 119.773 120.400 -0.013 0.000 2.483 9 D HA 0.030 4.671 4.640 0.001 0.000 0.220 9 D C 0.922 177.228 176.300 0.011 0.000 1.173 9 D CA 0.534 54.540 54.000 0.010 0.000 0.964 9 D CB 0.320 41.131 40.800 0.018 0.000 1.046 9 D HN 0.376 nan 8.370 nan 0.000 0.517 10 E N 1.563 121.768 120.200 0.009 0.000 2.090 10 E HA 0.008 4.358 4.350 0.001 0.000 0.208 10 E C -0.326 176.280 176.600 0.010 0.000 1.032 10 E CA -0.152 56.257 56.400 0.015 0.000 1.430 10 E CB 0.089 29.784 29.700 -0.007 0.000 3.680 10 E HN 0.181 nan 8.360 nan 0.000 1.007 11 L N 2.851 124.070 121.223 -0.006 0.000 2.395 11 L HA 0.393 4.733 4.340 0.001 0.000 0.269 11 L C 0.119 177.065 176.870 0.127 0.000 1.133 11 L CA -0.373 54.478 54.840 0.019 0.000 0.812 11 L CB 0.646 42.714 42.059 0.015 0.000 1.125 11 L HN 0.266 nan 8.230 nan 0.000 0.452 12 H N 1.677 120.844 119.070 0.162 0.000 2.732 12 H HA 0.153 4.709 4.556 0.001 0.000 0.351 12 H C -0.672 174.735 175.328 0.131 0.000 1.090 12 H CA -0.363 55.776 56.048 0.150 0.000 1.431 12 H CB 0.807 30.672 29.762 0.171 0.000 1.447 12 H HN 0.372 nan 8.280 nan 0.000 0.582 13 K N 0.749 121.295 120.400 0.245 0.000 2.270 13 K HA 0.149 4.469 4.320 0.001 0.000 0.255 13 K C 0.596 177.290 176.600 0.157 0.000 0.936 13 K CA -0.558 55.832 56.287 0.172 0.000 0.809 13 K CB 1.897 34.479 32.500 0.136 0.000 1.131 13 K HN 0.575 nan 8.250 nan 0.000 0.427 14 S N -0.147 115.638 115.700 0.141 0.000 2.428 14 S HA -0.166 4.304 4.470 0.001 0.000 0.230 14 S C 1.664 176.354 174.600 0.151 0.000 1.014 14 S CA 0.969 59.257 58.200 0.146 0.000 0.957 14 S CB -0.305 62.969 63.200 0.124 0.000 0.784 14 S HN 0.625 nan 8.310 nan 0.000 0.499 15 S N 1.110 116.877 115.700 0.111 0.000 2.603 15 S HA 0.104 4.574 4.470 0.001 0.000 0.229 15 S C 1.298 175.947 174.600 0.083 0.000 0.972 15 S CA 0.269 58.518 58.200 0.082 0.000 0.935 15 S CB -0.304 62.931 63.200 0.059 0.000 0.769 15 S HN 0.629 nan 8.310 nan 0.000 0.536 16 E N -0.490 119.780 120.200 0.117 0.000 2.372 16 E HA 0.255 4.605 4.350 0.001 0.000 0.201 16 E C -0.148 176.536 176.600 0.140 0.000 0.938 16 E CA -0.299 56.166 56.400 0.110 0.000 0.944 16 E CB 0.225 29.994 29.700 0.116 0.000 0.937 16 E HN 0.622 nan 8.360 nan 0.000 0.495 17 F N 1.901 121.854 119.950 0.005 0.000 2.399 17 F HA 0.104 4.631 4.527 0.001 0.000 0.342 17 F C 0.910 176.702 175.800 -0.013 0.000 1.106 17 F CA 0.385 58.378 58.000 -0.011 0.000 1.196 17 F CB 1.153 40.131 39.000 -0.036 0.000 1.163 17 F HN -0.219 nan 8.300 nan 0.000 0.547 18 T N 0.825 114.959 114.554 -0.700 0.000 3.275 18 T HA 0.325 4.675 4.350 0.001 0.000 0.298 18 T C 0.330 174.626 174.700 -0.674 0.000 0.988 18 T CA 0.145 61.940 62.100 -0.510 0.000 0.936 18 T CB -0.300 68.418 68.868 -0.251 0.000 1.159 18 T HN 0.801 nan 8.240 nan 0.000 0.519 19 G N 2.397 110.379 108.800 -1.364 0.000 4.766 19 G HA2 0.482 4.442 3.960 0.001 0.000 0.331 19 G HA3 0.482 4.442 3.960 0.001 0.000 0.331 19 G C -0.026 174.704 174.900 -0.282 0.000 1.473 19 G CA -0.352 44.316 45.100 -0.720 0.000 1.076 19 G HN 0.805 nan 8.290 nan 0.000 0.544 20 T N -1.230 113.216 114.554 -0.180 0.000 0.646 20 T HA -0.334 4.016 4.350 0.001 0.000 0.762 20 T C 0.977 175.649 174.700 -0.047 0.000 0.991 20 T CA 0.651 62.640 62.100 -0.184 0.000 4.018 20 T CB -0.724 67.874 68.868 -0.449 0.000 2.269 20 T HN 0.403 nan 8.240 nan 0.000 0.391 21 M N 2.947 122.499 119.600 -0.079 0.000 2.632 21 M HA 0.195 4.675 4.480 0.001 0.000 0.256 21 M C 2.128 178.222 176.300 -0.344 0.000 1.080 21 M CA 1.888 57.099 55.300 -0.149 0.000 1.084 21 M CB -0.751 31.828 32.600 -0.035 0.000 1.439 21 M HN 0.893 nan 8.290 nan 0.000 0.509 22 G N -0.025 108.421 108.800 -0.589 0.000 2.432 22 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 22 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 22 G C 1.441 175.972 174.900 -0.614 0.000 1.135 22 G CA 0.765 45.389 45.100 -0.793 0.000 0.767 22 G HN 0.481 nan 8.290 nan 0.000 0.550 23 N N 0.090 118.608 118.700 -0.303 0.000 2.331 23 N HA -0.060 4.680 4.740 0.001 0.000 0.180 23 N C 2.048 177.561 175.510 0.005 0.000 1.019 23 N CA 1.253 54.345 53.050 0.071 0.000 0.881 23 N CB -0.163 38.479 38.487 0.258 0.000 0.972 23 N HN 0.387 nan 8.380 nan 0.000 0.435 24 M N 1.555 120.885 119.600 -0.449 0.000 2.236 24 M HA 0.012 4.492 4.480 0.001 0.000 0.266 24 M C 1.869 177.818 176.300 -0.584 0.000 1.070 24 M CA 1.462 56.237 55.300 -0.875 0.000 1.137 24 M CB -0.204 31.487 32.600 -1.516 0.000 1.378 24 M HN -0.138 nan 8.290 nan 0.000 0.426 25 K N -0.799 119.311 120.400 -0.483 0.000 2.063 25 K HA -0.216 4.104 4.320 0.001 0.000 0.208 25 K C 1.776 178.337 176.600 -0.065 0.000 1.048 25 K CA 1.758 57.905 56.287 -0.234 0.000 0.928 25 K CB -0.518 31.885 32.500 -0.162 0.000 0.713 25 K HN 0.393 nan 8.250 nan 0.000 0.442 26 Y N 0.914 121.175 120.300 -0.066 0.000 2.241 26 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 26 Y C 2.036 177.738 175.900 -0.329 0.000 1.166 26 Y CA 0.769 58.822 58.100 -0.079 0.000 1.203 26 Y CB -0.271 38.168 38.460 -0.035 0.000 0.977 26 Y HN 0.072 nan 8.280 nan 0.000 0.529 27 L N -2.251 118.830 121.223 -0.237 0.000 2.217 27 L HA -0.168 4.172 4.340 0.001 0.000 0.211 27 L C 1.406 178.020 176.870 -0.427 0.000 1.107 27 L CA 1.592 56.093 54.840 -0.565 0.000 0.783 27 L CB -1.101 40.665 42.059 -0.487 0.000 0.919 27 L HN 0.210 nan 8.230 nan 0.000 0.442 28 Y N -2.418 117.975 120.300 0.155 0.000 2.444 28 Y HA 0.218 4.768 4.550 0.000 0.000 0.252 28 Y C 0.753 176.843 175.900 0.317 0.000 1.091 28 Y CA -1.317 56.958 58.100 0.291 0.000 1.276 28 Y CB 0.096 38.744 38.460 0.313 0.000 1.170 28 Y HN -0.027 nan 8.280 nan 0.000 0.517 29 D N 1.553 122.182 120.400 0.381 0.000 2.339 29 D HA 0.030 4.671 4.640 0.001 0.000 0.256 29 D C -0.303 176.209 176.300 0.354 0.000 1.214 29 D CA 0.202 54.401 54.000 0.332 0.000 0.877 29 D CB 0.121 41.076 40.800 0.259 0.000 1.111 29 D HN 0.153 nan 8.370 nan 0.000 0.478 30 D N 2.800 123.406 120.400 0.343 0.000 2.779 30 D HA -0.281 4.360 4.640 0.001 0.000 0.223 30 D C -1.290 175.226 176.300 0.360 0.000 1.227 30 D CA 1.015 55.219 54.000 0.341 0.000 0.653 30 D CB -0.876 40.068 40.800 0.240 0.000 0.973 30 D HN 0.448 nan 8.370 nan 0.000 0.402 31 H N 0.874 120.143 119.070 0.331 0.000 2.947 31 H HA 0.515 5.071 4.556 0.001 0.000 0.354 31 H C -0.855 174.651 175.328 0.296 0.000 1.085 31 H CA -0.319 55.844 56.048 0.193 0.000 1.253 31 H CB 0.988 30.855 29.762 0.174 0.000 1.757 31 H HN 0.192 nan 8.280 nan 0.000 0.523 32 Y N 0.799 120.835 120.300 -0.441 0.000 3.005 32 Y HA 0.370 4.920 4.550 0.001 0.000 0.408 32 Y C -2.390 173.262 175.900 -0.413 0.000 1.148 32 Y CA -1.134 56.733 58.100 -0.388 0.000 1.235 32 Y CB -0.111 38.048 38.460 -0.501 0.000 1.602 32 Y HN 0.204 nan 8.280 nan 0.000 0.479 33 V N 1.392 121.150 119.914 -0.261 0.000 2.628 33 V HA 0.789 4.909 4.120 0.001 0.000 0.306 33 V C -0.546 175.494 176.094 -0.089 0.000 1.045 33 V CA -0.452 61.718 62.300 -0.216 0.000 0.905 33 V CB 1.576 33.256 31.823 -0.238 0.000 0.997 33 V HN 0.776 nan 8.190 nan 0.000 0.436 34 S N 2.228 117.932 115.700 0.005 0.000 2.614 34 S HA 0.859 5.329 4.470 0.001 0.000 0.288 34 S C -0.699 173.943 174.600 0.069 0.000 1.137 34 S CA -0.083 58.175 58.200 0.096 0.000 0.992 34 S CB 1.413 64.768 63.200 0.258 0.000 1.026 34 S HN 1.233 nan 8.310 nan 0.000 0.486 35 A N 3.128 125.977 122.820 0.047 0.000 2.422 35 A HA 0.689 5.009 4.320 0.001 0.000 0.302 35 A C 0.508 178.111 177.584 0.033 0.000 1.041 35 A CA -0.486 51.559 52.037 0.013 0.000 0.708 35 A CB 1.478 20.438 19.000 -0.066 0.000 1.257 35 A HN 0.656 nan 8.150 nan 0.000 0.414 36 T N 0.552 115.125 114.554 0.030 0.000 3.004 36 T HA 0.184 4.535 4.350 0.001 0.000 0.243 36 T C 0.712 175.396 174.700 -0.027 0.000 1.020 36 T CA 1.104 63.228 62.100 0.039 0.000 1.145 36 T CB -0.061 68.824 68.868 0.028 0.000 0.876 36 T HN 0.556 nan 8.240 nan 0.000 0.449 37 K N 1.767 122.126 120.400 -0.068 0.000 3.207 37 K HA 0.407 4.728 4.320 0.001 0.000 0.166 37 K C -1.441 175.147 176.600 -0.020 0.000 1.079 37 K CA -0.085 56.136 56.287 -0.110 0.000 0.818 37 K CB 1.579 33.940 32.500 -0.232 0.000 0.967 37 K HN 0.044 nan 8.250 nan 0.000 0.594 38 V N 1.551 121.472 119.914 0.012 0.000 2.612 38 V HA 0.455 4.575 4.120 0.001 0.000 0.301 38 V C 0.134 176.346 176.094 0.197 0.000 1.046 38 V CA -0.695 61.659 62.300 0.091 0.000 0.946 38 V CB 1.779 33.649 31.823 0.079 0.000 1.003 38 V HN 0.478 nan 8.190 nan 0.000 0.459 39 M N 2.703 122.450 119.600 0.245 0.000 2.535 39 M HA 0.447 4.927 4.480 0.001 0.000 0.314 39 M C -0.027 176.379 176.300 0.177 0.000 1.153 39 M CA -0.451 54.990 55.300 0.236 0.000 0.924 39 M CB 2.346 35.016 32.600 0.116 0.000 1.710 39 M HN 0.819 nan 8.290 nan 0.000 0.451 40 S N 2.422 118.117 115.700 -0.009 0.000 2.544 40 S HA 0.106 4.576 4.470 0.001 0.000 0.290 40 S C 0.750 175.217 174.600 -0.221 0.000 1.276 40 S CA -0.711 57.215 58.200 -0.457 0.000 1.075 40 S CB 0.772 63.702 63.200 -0.449 0.000 0.849 40 S HN 0.620 nan 8.310 nan 0.000 0.494 41 V N 1.884 121.656 119.914 -0.236 0.000 2.599 41 V HA 0.099 4.219 4.120 0.001 0.000 0.245 41 V C 0.667 176.706 176.094 -0.092 0.000 1.046 41 V CA 1.907 64.146 62.300 -0.101 0.000 1.065 41 V CB -0.633 31.160 31.823 -0.049 0.000 0.703 41 V HN 1.153 nan 8.190 nan 0.000 0.464 42 D N -1.689 118.629 120.400 -0.136 0.000 2.804 42 D HA 0.225 4.865 4.640 0.001 0.000 0.309 42 D C -1.401 174.843 176.300 -0.094 0.000 1.311 42 D CA -0.673 53.278 54.000 -0.082 0.000 0.765 42 D CB 1.532 42.321 40.800 -0.018 0.000 1.293 42 D HN 0.073 nan 8.370 nan 0.000 0.434 43 K N -0.495 119.883 120.400 -0.036 0.000 2.395 43 K HA 0.586 4.906 4.320 0.001 0.000 0.247 43 K C -0.259 176.391 176.600 0.083 0.000 0.973 43 K CA -0.761 55.513 56.287 -0.021 0.000 0.828 43 K CB 1.796 34.273 32.500 -0.039 0.000 1.272 43 K HN 0.283 nan 8.250 nan 0.000 0.439 44 F N 0.434 120.337 119.950 -0.078 0.000 2.387 44 F HA 0.418 4.945 4.527 0.001 0.000 0.278 44 F C -0.343 175.437 175.800 -0.033 0.000 1.010 44 F CA 0.409 58.395 58.000 -0.024 0.000 1.236 44 F CB 0.312 39.306 39.000 -0.011 0.000 1.137 44 F HN 0.298 nan 8.300 nan 0.000 0.604 45 L N -0.095 121.020 121.223 -0.179 0.000 2.331 45 L HA 0.565 4.905 4.340 0.001 0.000 0.268 45 L C 1.561 178.430 176.870 -0.002 0.000 1.015 45 L CA -0.030 54.711 54.840 -0.166 0.000 0.807 45 L CB 0.829 42.913 42.059 0.042 0.000 1.293 45 L HN 0.238 nan 8.230 nan 0.000 0.451 46 A N 0.191 123.045 122.820 0.056 0.000 1.948 46 A HA -0.242 4.078 4.320 0.001 0.000 0.220 46 A C 1.831 179.492 177.584 0.127 0.000 1.177 46 A CA 2.296 54.372 52.037 0.064 0.000 0.636 46 A CB -1.258 17.761 19.000 0.032 0.000 0.815 46 A HN 0.984 nan 8.150 nan 0.000 0.449 47 H N -1.077 117.984 119.070 -0.015 0.000 2.548 47 H HA 0.319 4.876 4.556 0.001 0.000 0.265 47 H C 0.173 175.514 175.328 0.022 0.000 0.969 47 H CA 0.176 56.232 56.048 0.012 0.000 1.155 47 H CB -0.236 29.540 29.762 0.024 0.000 1.394 47 H HN 0.631 nan 8.280 nan 0.000 0.570 48 D N 0.459 120.719 120.400 -0.233 0.000 2.449 48 D HA 0.393 5.033 4.640 0.001 0.000 0.250 48 D C -0.729 175.492 176.300 -0.131 0.000 1.050 48 D CA -0.882 52.979 54.000 -0.232 0.000 1.024 48 D CB 1.639 42.223 40.800 -0.360 0.000 1.218 48 D HN -0.011 nan 8.370 nan 0.000 0.566 49 L N 0.184 121.323 121.223 -0.140 0.000 2.431 49 L HA 0.473 4.814 4.340 0.001 0.000 0.266 49 L C -0.716 175.966 176.870 -0.313 0.000 0.978 49 L CA -0.807 53.899 54.840 -0.225 0.000 0.822 49 L CB 1.563 43.498 42.059 -0.207 0.000 1.310 49 L HN 0.656 nan 8.230 nan 0.000 0.409 50 I N 2.688 123.024 120.570 -0.391 0.000 2.377 50 I HA 0.427 4.597 4.170 0.001 0.000 0.293 50 I C -0.994 174.868 176.117 -0.425 0.000 0.987 50 I CA -0.658 60.468 61.300 -0.289 0.000 1.185 50 I CB 1.507 39.426 38.000 -0.135 0.000 1.341 50 I HN 0.413 nan 8.210 nan 0.000 0.455 51 Y N 3.382 123.652 120.300 -0.050 0.000 2.524 51 Y HA 0.345 4.896 4.550 0.001 0.000 0.344 51 Y C 0.306 176.211 175.900 0.009 0.000 1.012 51 Y CA -1.018 57.071 58.100 -0.018 0.000 1.068 51 Y CB 1.231 39.673 38.460 -0.030 0.000 1.249 51 Y HN 0.398 nan 8.280 nan 0.000 0.468 52 N N 2.751 121.557 118.700 0.176 0.000 3.034 52 N HA 0.278 5.019 4.740 0.001 0.000 0.265 52 N C -1.224 174.367 175.510 0.136 0.000 1.166 52 N CA 0.131 53.256 53.050 0.125 0.000 1.081 52 N CB -0.243 38.295 38.487 0.085 0.000 1.378 52 N HN 0.497 nan 8.380 nan 0.000 0.520 53 I N 0.976 121.641 120.570 0.158 0.000 2.328 53 I HA 0.147 4.318 4.170 0.001 0.000 0.287 53 I C 0.420 176.686 176.117 0.249 0.000 1.012 53 I CA -0.647 60.753 61.300 0.165 0.000 1.195 53 I CB 0.872 38.948 38.000 0.127 0.000 1.350 53 I HN 0.154 nan 8.210 nan 0.000 0.464 54 S N 3.011 118.788 115.700 0.130 0.000 2.525 54 S HA 0.211 4.681 4.470 0.001 0.000 0.278 54 S C -0.148 174.340 174.600 -0.187 0.000 1.234 54 S CA -0.914 57.291 58.200 0.007 0.000 1.058 54 S CB 1.574 64.758 63.200 -0.027 0.000 0.983 54 S HN 0.551 nan 8.310 nan 0.000 0.495 55 D N 2.563 122.569 120.400 -0.658 0.000 2.380 55 D HA -0.002 4.639 4.640 0.001 0.000 0.270 55 D C 1.088 177.165 176.300 -0.371 0.000 1.363 55 D CA -0.166 53.275 54.000 -0.932 0.000 1.057 55 D CB 0.339 40.424 40.800 -1.192 0.000 1.096 55 D HN 0.584 nan 8.370 nan 0.000 0.524 56 K N 2.597 122.873 120.400 -0.206 0.000 2.914 56 K HA -0.040 4.281 4.320 0.001 0.000 0.246 56 K C 0.309 176.850 176.600 -0.100 0.000 0.949 56 K CA 0.197 56.420 56.287 -0.107 0.000 1.136 56 K CB 0.228 32.703 32.500 -0.041 0.000 0.976 56 K HN 0.349 nan 8.250 nan 0.000 0.473 57 K N -0.073 120.241 120.400 -0.143 0.000 1.699 57 K HA 0.185 4.505 4.320 0.001 0.000 0.281 57 K C -0.974 175.550 176.600 -0.127 0.000 0.790 57 K CA -0.699 55.522 56.287 -0.110 0.000 0.451 57 K CB 0.268 32.700 32.500 -0.115 0.000 2.718 57 K HN 0.049 nan 8.250 nan 0.000 0.951 58 L N 2.210 123.363 121.223 -0.116 0.000 2.436 58 L HA 0.366 4.706 4.340 0.001 0.000 0.244 58 L C -0.179 176.600 176.870 -0.152 0.000 1.396 58 L CA -0.039 54.736 54.840 -0.108 0.000 1.217 58 L CB -1.607 40.405 42.059 -0.078 0.000 1.420 58 L HN 0.371 nan 8.230 nan 0.000 0.434 59 K N 1.644 121.932 120.400 -0.186 0.000 3.538 59 K HA -0.262 4.059 4.320 0.001 0.000 0.251 59 K C 0.686 177.164 176.600 -0.203 0.000 1.061 59 K CA 0.809 56.955 56.287 -0.235 0.000 1.095 59 K CB -0.763 31.641 32.500 -0.159 0.000 1.448 59 K HN 0.720 nan 8.250 nan 0.000 0.483 60 N N 1.298 119.836 118.700 -0.271 0.000 2.322 60 N HA 0.091 4.831 4.740 0.001 0.000 0.181 60 N C -0.944 174.629 175.510 0.105 0.000 1.088 60 N CA 0.094 53.104 53.050 -0.066 0.000 0.885 60 N CB 0.299 38.835 38.487 0.082 0.000 1.013 60 N HN 0.589 nan 8.380 nan 0.000 0.472 61 Y N -3.593 116.730 120.300 0.038 0.000 2.624 61 Y HA 0.490 5.041 4.550 0.001 0.000 0.334 61 Y C -1.012 174.896 175.900 0.012 0.000 1.155 61 Y CA -1.221 56.904 58.100 0.042 0.000 1.046 61 Y CB 0.916 39.416 38.460 0.066 0.000 1.316 61 Y HN -0.300 nan 8.280 nan 0.000 0.457 62 D N -0.187 120.359 120.400 0.243 0.000 2.514 62 D HA 0.255 4.895 4.640 0.001 0.000 0.225 62 D C -0.866 175.546 176.300 0.187 0.000 1.159 62 D CA 0.262 54.362 54.000 0.167 0.000 0.823 62 D CB 0.637 41.475 40.800 0.063 0.000 1.097 62 D HN 0.447 nan 8.370 nan 0.000 0.519 63 K N 0.422 120.939 120.400 0.194 0.000 2.422 63 K HA 0.638 4.959 4.320 0.001 0.000 0.251 63 K C -1.345 175.317 176.600 0.102 0.000 0.933 63 K CA -0.884 55.494 56.287 0.153 0.000 0.798 63 K CB 3.453 36.047 32.500 0.156 0.000 1.238 63 K HN -0.289 nan 8.250 nan 0.000 0.428 64 V N 2.368 122.308 119.914 0.042 0.000 2.525 64 V HA 0.297 4.417 4.120 0.001 0.000 0.299 64 V C -0.484 175.533 176.094 -0.128 0.000 1.034 64 V CA -0.921 61.311 62.300 -0.113 0.000 0.863 64 V CB 1.698 33.402 31.823 -0.199 0.000 0.999 64 V HN 0.659 nan 8.190 nan 0.000 0.423 65 K N 3.006 123.185 120.400 -0.369 0.000 2.292 65 K HA 0.456 4.777 4.320 0.001 0.000 0.270 65 K C -0.535 175.819 176.600 -0.410 0.000 1.062 65 K CA -0.074 55.883 56.287 -0.549 0.000 0.916 65 K CB 1.431 33.132 32.500 -1.331 0.000 1.166 65 K HN 0.736 nan 8.250 nan 0.000 0.458 66 T N 3.310 117.734 114.554 -0.216 0.000 2.795 66 T HA 0.252 4.603 4.350 0.001 0.000 0.282 66 T C -0.811 173.767 174.700 -0.204 0.000 0.980 66 T CA -0.500 61.483 62.100 -0.195 0.000 1.012 66 T CB 0.793 69.619 68.868 -0.070 0.000 0.936 66 T HN 0.626 nan 8.240 nan 0.000 0.457 67 E N 3.761 123.793 120.200 -0.279 0.000 2.216 67 E HA 0.498 4.848 4.350 0.001 0.000 0.279 67 E C -0.352 176.278 176.600 0.051 0.000 0.997 67 E CA -0.581 55.693 56.400 -0.210 0.000 0.817 67 E CB 1.564 31.079 29.700 -0.308 0.000 1.096 67 E HN 0.529 nan 8.360 nan 0.000 0.393 68 L N 2.384 123.668 121.223 0.101 0.000 2.376 68 L HA 0.247 4.587 4.340 0.001 0.000 0.267 68 L C 1.058 178.075 176.870 0.245 0.000 1.035 68 L CA -0.766 54.182 54.840 0.180 0.000 0.800 68 L CB 0.441 42.604 42.059 0.172 0.000 1.290 68 L HN 0.515 nan 8.230 nan 0.000 0.462 69 L N 0.946 122.272 121.223 0.172 0.000 2.353 69 L HA -0.067 4.274 4.340 0.001 0.000 0.220 69 L C 0.220 177.143 176.870 0.089 0.000 1.133 69 L CA 1.369 56.280 54.840 0.119 0.000 0.798 69 L CB -0.889 41.204 42.059 0.057 0.000 0.922 69 L HN 0.954 nan 8.230 nan 0.000 0.445 70 N N -5.010 113.762 118.700 0.120 0.000 3.413 70 N HA 0.004 4.744 4.740 0.001 0.000 0.273 70 N C 0.230 175.806 175.510 0.110 0.000 1.458 70 N CA -0.084 53.009 53.050 0.073 0.000 0.860 70 N CB 0.081 38.573 38.487 0.008 0.000 1.556 70 N HN -0.147 nan 8.380 nan 0.000 0.475 71 E N -0.049 120.189 120.200 0.063 0.000 2.110 71 E HA -0.153 4.197 4.350 0.001 0.000 0.193 71 E C 0.293 176.913 176.600 0.033 0.000 0.988 71 E CA 2.128 58.560 56.400 0.053 0.000 0.804 71 E CB -0.307 29.404 29.700 0.018 0.000 0.745 71 E HN 0.594 nan 8.360 nan 0.000 0.458 72 D N -0.241 120.169 120.400 0.017 0.000 2.117 72 D HA -0.123 4.517 4.640 0.001 0.000 0.198 72 D C 1.666 177.963 176.300 -0.006 0.000 0.982 72 D CA 1.006 55.004 54.000 -0.004 0.000 0.828 72 D CB -0.188 40.604 40.800 -0.014 0.000 0.967 72 D HN 0.191 nan 8.370 nan 0.000 0.464 73 L N 0.456 121.699 121.223 0.033 0.000 2.141 73 L HA 0.058 4.398 4.340 0.001 0.000 0.209 73 L C 1.957 178.900 176.870 0.122 0.000 1.094 73 L CA 1.240 56.121 54.840 0.069 0.000 0.763 73 L CB -0.867 41.271 42.059 0.131 0.000 0.908 73 L HN 0.006 nan 8.230 nan 0.000 0.437 74 A N -0.691 122.200 122.820 0.118 0.000 1.841 74 A HA -0.249 4.072 4.320 0.001 0.000 0.214 74 A C 2.378 180.006 177.584 0.072 0.000 1.195 74 A CA 1.780 53.894 52.037 0.127 0.000 0.611 74 A CB -0.645 18.405 19.000 0.084 0.000 0.835 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 K N -0.358 120.054 120.400 0.020 0.000 2.189 75 K HA -0.268 4.052 4.320 0.001 0.000 0.207 75 K C 2.152 178.719 176.600 -0.055 0.000 1.046 75 K CA 2.070 58.347 56.287 -0.015 0.000 0.928 75 K CB -0.140 32.345 32.500 -0.025 0.000 0.720 75 K HN 0.562 nan 8.250 nan 0.000 0.458 76 K N -0.520 119.803 120.400 -0.128 0.000 2.103 76 K HA -0.143 4.178 4.320 0.001 0.000 0.204 76 K C 1.246 177.643 176.600 -0.339 0.000 1.052 76 K CA 1.322 57.431 56.287 -0.298 0.000 0.945 76 K CB 0.054 32.254 32.500 -0.500 0.000 0.722 76 K HN 0.140 nan 8.250 nan 0.000 0.443 77 Y N 0.587 120.911 120.300 0.039 0.000 2.478 77 Y HA 0.190 4.740 4.550 0.000 0.000 0.261 77 Y C 0.270 176.213 175.900 0.072 0.000 1.127 77 Y CA -0.236 57.904 58.100 0.066 0.000 1.288 77 Y CB 0.280 38.798 38.460 0.097 0.000 1.084 77 Y HN -0.107 nan 8.280 nan 0.000 0.530 78 K N 1.314 121.799 120.400 0.141 0.000 2.322 78 K HA 0.122 4.442 4.320 0.001 0.000 0.283 78 K C -0.112 176.520 176.600 0.054 0.000 1.042 78 K CA 0.492 56.819 56.287 0.066 0.000 0.958 78 K CB 0.105 32.614 32.500 0.015 0.000 0.984 78 K HN 0.146 nan 8.250 nan 0.000 0.473 79 D N 1.228 121.659 120.400 0.053 0.000 2.839 79 D HA -0.141 4.499 4.640 0.001 0.000 0.194 79 D C -0.755 175.591 176.300 0.075 0.000 0.988 79 D CA 1.008 55.036 54.000 0.047 0.000 1.009 79 D CB -0.583 40.232 40.800 0.025 0.000 1.067 79 D HN 0.653 nan 8.370 nan 0.000 0.444 80 E N 0.308 120.582 120.200 0.123 0.000 2.242 80 E HA 0.467 4.818 4.350 0.001 0.000 0.275 80 E C 0.197 176.895 176.600 0.164 0.000 1.002 80 E CA -0.645 55.843 56.400 0.146 0.000 0.841 80 E CB 1.966 31.787 29.700 0.201 0.000 1.109 80 E HN -0.086 nan 8.360 nan 0.000 0.394 81 V N 3.268 123.262 119.914 0.133 0.000 2.389 81 V HA 0.182 4.302 4.120 0.001 0.000 0.264 81 V C 0.362 176.537 176.094 0.135 0.000 1.049 81 V CA -0.451 61.920 62.300 0.119 0.000 0.932 81 V CB 0.532 32.409 31.823 0.091 0.000 1.011 81 V HN 0.429 nan 8.190 nan 0.000 0.475 82 V N 1.383 121.359 119.914 0.103 0.000 3.001 82 V HA 0.763 4.884 4.120 0.001 0.000 0.314 82 V C -0.856 175.246 176.094 0.013 0.000 1.099 82 V CA -0.962 61.372 62.300 0.057 0.000 0.989 82 V CB 2.433 34.251 31.823 -0.008 0.000 1.040 82 V HN 0.585 nan 8.190 nan 0.000 0.434 83 D N 1.461 121.885 120.400 0.040 0.000 2.193 83 D HA 0.748 5.388 4.640 0.001 0.000 0.249 83 D C -0.425 175.855 176.300 -0.033 0.000 1.034 83 D CA -0.045 53.996 54.000 0.068 0.000 0.902 83 D CB 1.957 42.869 40.800 0.187 0.000 1.182 83 D HN 0.608 nan 8.370 nan 0.000 0.436 84 V N 1.898 121.795 119.914 -0.028 0.000 2.962 84 V HA 0.542 4.662 4.120 0.001 0.000 0.313 84 V C -1.404 174.746 176.094 0.093 0.000 1.099 84 V CA -0.811 61.449 62.300 -0.067 0.000 0.971 84 V CB 2.125 33.807 31.823 -0.234 0.000 1.028 84 V HN 0.522 nan 8.190 nan 0.000 0.430 85 Y N 1.532 121.800 120.300 -0.054 0.000 2.282 85 Y HA 0.657 5.208 4.550 0.001 0.000 0.317 85 Y C -0.172 175.721 175.900 -0.012 0.000 1.236 85 Y CA 0.099 58.201 58.100 0.004 0.000 1.134 85 Y CB 1.713 40.168 38.460 -0.009 0.000 1.267 85 Y HN 0.924 nan 8.280 nan 0.000 0.410 86 G N 1.801 110.589 108.800 -0.020 0.000 2.576 86 G HA2 0.434 4.394 3.960 0.001 0.000 0.290 86 G HA3 0.434 4.394 3.960 0.001 0.000 0.290 86 G C -1.798 173.105 174.900 0.005 0.000 1.442 86 G CA -0.885 44.228 45.100 0.021 0.000 0.792 86 G HN 0.514 nan 8.290 nan 0.000 0.491 87 S N 0.247 115.992 115.700 0.076 0.000 2.452 87 S HA 0.480 4.950 4.470 0.001 0.000 0.284 87 S C 0.262 174.977 174.600 0.191 0.000 1.171 87 S CA -0.830 57.472 58.200 0.171 0.000 1.064 87 S CB 0.026 63.318 63.200 0.153 0.000 0.967 87 S HN 0.795 nan 8.310 nan 0.000 0.484 88 N N 3.123 121.932 118.700 0.183 0.000 2.482 88 N HA 0.441 5.181 4.740 0.001 0.000 0.279 88 N C -0.923 174.691 175.510 0.173 0.000 1.182 88 N CA -0.493 52.588 53.050 0.052 0.000 0.969 88 N CB 0.484 38.770 38.487 -0.336 0.000 1.201 88 N HN 0.603 nan 8.380 nan 0.000 0.523 89 Y N -3.230 116.964 120.300 -0.176 0.000 2.576 89 Y HA 0.550 5.101 4.550 0.001 0.000 0.346 89 Y C -0.637 175.066 175.900 -0.328 0.000 1.018 89 Y CA -1.213 56.815 58.100 -0.119 0.000 1.050 89 Y CB 0.943 39.405 38.460 0.003 0.000 1.280 89 Y HN 0.432 nan 8.280 nan 0.000 0.474 90 Y N 0.479 120.807 120.300 0.047 0.000 2.444 90 Y HA 0.139 4.689 4.550 0.000 0.000 0.252 90 Y C 2.076 178.005 175.900 0.050 0.000 1.091 90 Y CA 0.566 58.641 58.100 -0.041 0.000 1.276 90 Y CB 0.249 38.703 38.460 -0.010 0.000 1.170 90 Y HN 0.632 nan 8.280 nan 0.000 0.517 91 V N 1.156 121.269 119.914 0.332 0.000 2.222 91 V HA -0.338 3.782 4.120 0.001 0.000 0.252 91 V C 0.512 176.743 176.094 0.227 0.000 1.060 91 V CA 2.201 64.660 62.300 0.265 0.000 1.027 91 V CB -0.362 31.602 31.823 0.236 0.000 0.644 91 V HN 0.438 nan 8.190 nan 0.000 0.448 92 N N -2.514 116.389 118.700 0.338 0.000 2.404 92 N HA 0.595 5.336 4.740 0.001 0.000 0.297 92 N C -1.444 174.150 175.510 0.141 0.000 1.163 92 N CA -0.392 52.810 53.050 0.254 0.000 0.864 92 N CB 1.904 40.583 38.487 0.320 0.000 1.247 92 N HN 0.310 nan 8.380 nan 0.000 0.510 93 c N 1.826 120.499 118.600 0.123 0.000 3.254 93 c HA 0.156 4.726 4.570 0.001 0.000 0.405 93 c C -0.941 173.250 174.090 0.169 0.000 1.027 93 c CA -1.200 55.190 56.329 0.102 0.000 1.192 93 c CB -0.301 42.197 42.510 -0.020 0.000 1.567 93 c HN 0.842 nan 8.230 nan 0.000 0.582 94 Y N 0.955 121.136 120.300 -0.199 0.000 2.960 94 Y HA 0.342 4.893 4.550 0.001 0.000 0.345 94 Y C -0.399 175.432 175.900 -0.114 0.000 1.277 94 Y CA -0.101 57.642 58.100 -0.596 0.000 1.508 94 Y CB -0.186 37.557 38.460 -1.195 0.000 1.317 94 Y HN 0.465 nan 8.280 nan 0.000 0.639 95 F N 1.582 121.096 119.950 -0.727 0.000 2.389 95 F HA 0.447 4.974 4.527 0.000 0.000 0.327 95 F C 0.526 176.316 175.800 -0.017 0.000 1.204 95 F CA -1.815 56.031 58.000 -0.257 0.000 1.209 95 F CB -1.157 37.845 39.000 0.003 0.000 1.460 95 F HN 0.537 nan 8.300 nan 0.000 0.537 96 S N 0.172 115.893 115.700 0.035 0.000 2.817 96 S HA -0.079 4.391 4.470 0.001 0.000 0.252 96 S C 1.643 176.345 174.600 0.170 0.000 1.397 96 S CA 0.202 58.527 58.200 0.208 0.000 0.986 96 S CB -0.065 63.215 63.200 0.134 0.000 0.947 96 S HN 0.531 nan 8.310 nan 0.000 0.554 97 S N 1.208 116.985 115.700 0.129 0.000 2.503 97 S HA -0.294 4.176 4.470 0.001 0.000 0.275 97 S C 0.799 175.440 174.600 0.068 0.000 1.133 97 S CA 2.040 60.291 58.200 0.086 0.000 1.060 97 S CB -0.751 62.483 63.200 0.057 0.000 0.868 97 S HN 0.646 nan 8.310 nan 0.000 0.478 98 K N 0.666 121.104 120.400 0.064 0.000 3.339 98 K HA -0.179 4.141 4.320 0.001 0.000 0.299 98 K C -0.583 176.033 176.600 0.026 0.000 1.270 98 K CA 1.111 57.427 56.287 0.049 0.000 0.875 98 K CB -1.677 30.861 32.500 0.064 0.000 1.298 98 K HN 0.815 nan 8.250 nan 0.000 0.485 99 D N 0.380 120.791 120.400 0.018 0.000 2.591 99 D HA 0.247 4.888 4.640 0.001 0.000 0.222 99 D C -0.350 175.952 176.300 0.003 0.000 1.360 99 D CA 0.267 54.272 54.000 0.009 0.000 0.967 99 D CB 0.592 41.399 40.800 0.013 0.000 1.456 99 D HN 0.348 nan 8.370 nan 0.000 0.588 106 G N 2.514 111.290 108.800 -0.039 0.000 5.260 106 G HA2 0.010 3.970 3.960 0.001 0.000 0.276 106 G HA3 0.010 3.970 3.960 0.001 0.000 0.276 106 G C 0.422 175.323 174.900 0.002 0.000 1.357 106 G CA 0.347 45.433 45.100 -0.023 0.000 1.008 106 G HN 1.878 nan 8.290 nan 0.000 0.777 107 G N -0.191 108.627 108.800 0.031 0.000 2.608 107 G HA2 0.601 4.561 3.960 0.001 0.000 0.285 107 G HA3 0.601 4.561 3.960 0.001 0.000 0.285 107 G C -1.049 173.917 174.900 0.110 0.000 1.407 107 G CA -0.073 45.094 45.100 0.111 0.000 1.276 107 G HN 0.532 nan 8.290 nan 0.000 0.587 108 K N 1.585 122.019 120.400 0.056 0.000 2.394 108 K HA 0.616 4.937 4.320 0.001 0.000 0.260 108 K C -0.658 175.920 176.600 -0.036 0.000 0.967 108 K CA -0.608 55.670 56.287 -0.014 0.000 0.855 108 K CB 2.389 34.747 32.500 -0.237 0.000 1.101 108 K HN 0.350 nan 8.250 nan 0.000 0.433 109 T N 2.217 116.681 114.554 -0.150 0.000 2.829 109 T HA 0.398 4.748 4.350 0.001 0.000 0.280 109 T C -0.669 173.727 174.700 -0.506 0.000 0.999 109 T CA -0.424 61.357 62.100 -0.531 0.000 0.983 109 T CB 0.452 68.800 68.868 -0.868 0.000 0.968 109 T HN 0.616 nan 8.240 nan 0.000 0.446 110 c N 5.719 123.883 118.600 -0.725 0.000 2.399 110 c HA 0.932 5.502 4.570 0.001 0.000 0.348 110 c C 0.160 173.919 174.090 -0.552 0.000 1.183 110 c CA -0.695 55.196 56.329 -0.730 0.000 2.023 110 c CB 0.446 42.313 42.510 -1.071 0.000 2.361 110 c HN 1.050 nan 8.230 nan 0.000 0.521 111 M N 0.580 119.979 119.600 -0.336 0.000 3.472 111 M HA 0.617 5.097 4.480 0.001 0.000 0.293 111 M C -2.286 173.860 176.300 -0.256 0.000 1.316 111 M CA -0.739 54.515 55.300 -0.077 0.000 0.857 111 M CB 1.562 34.114 32.600 -0.079 0.000 1.708 111 M HN 0.512 nan 8.290 nan 0.000 0.505 112 Y N 0.007 120.367 120.300 0.099 0.000 2.477 112 Y HA 0.682 5.233 4.550 0.000 0.000 0.347 112 Y C 0.921 176.862 175.900 0.068 0.000 0.981 112 Y CA 0.394 58.549 58.100 0.091 0.000 1.033 112 Y CB 1.993 40.533 38.460 0.134 0.000 1.245 112 Y HN 1.135 nan 8.280 nan 0.000 0.455 113 G N 1.565 110.472 108.800 0.178 0.000 2.627 113 G HA2 -0.025 3.936 3.960 0.001 0.000 0.312 113 G HA3 -0.025 3.936 3.960 0.001 0.000 0.312 113 G C 1.050 175.950 174.900 0.001 0.000 1.299 113 G CA 0.738 45.888 45.100 0.084 0.000 0.989 113 G HN 2.074 nan 8.290 nan 0.000 0.547 114 G N -2.519 106.272 108.800 -0.015 0.000 2.143 114 G HA2 0.018 3.979 3.960 0.001 0.000 0.248 114 G HA3 0.018 3.979 3.960 0.001 0.000 0.248 114 G C 0.124 174.960 174.900 -0.106 0.000 0.991 114 G CA 0.877 45.958 45.100 -0.032 0.000 0.689 114 G HN 1.447 nan 8.290 nan 0.000 0.522 115 I N 1.203 121.643 120.570 -0.216 0.000 2.330 115 I HA 0.602 4.772 4.170 0.001 0.000 0.289 115 I C 0.378 176.265 176.117 -0.383 0.000 1.001 115 I CA -0.531 60.552 61.300 -0.361 0.000 1.193 115 I CB 1.901 39.543 38.000 -0.596 0.000 1.345 115 I HN 0.007 nan 8.210 nan 0.000 0.461 116 T N 5.636 120.061 114.554 -0.214 0.000 2.876 116 T HA 0.513 4.864 4.350 0.001 0.000 0.289 116 T C -0.407 174.260 174.700 -0.055 0.000 1.014 116 T CA -0.938 61.091 62.100 -0.119 0.000 0.986 116 T CB 1.199 70.016 68.868 -0.085 0.000 1.021 116 T HN 0.305 nan 8.240 nan 0.000 0.458 117 K N 1.582 121.988 120.400 0.011 0.000 2.237 117 K HA 0.295 4.615 4.320 0.001 0.000 0.270 117 K C 0.780 177.372 176.600 -0.014 0.000 1.015 117 K CA -0.416 55.903 56.287 0.054 0.000 0.949 117 K CB 0.396 32.955 32.500 0.098 0.000 0.976 117 K HN 0.607 nan 8.250 nan 0.000 0.472 118 H N 0.748 119.802 119.070 -0.026 0.000 2.403 118 H HA -0.021 4.535 4.556 0.000 0.000 0.298 118 H C -0.103 175.187 175.328 -0.062 0.000 1.059 118 H CA 0.876 56.909 56.048 -0.025 0.000 1.363 118 H CB 0.199 30.011 29.762 0.084 0.000 1.410 118 H HN 0.714 nan 8.280 nan 0.000 0.528 119 E N 0.514 120.718 120.200 0.006 0.000 2.603 119 E HA 0.070 4.420 4.350 0.001 0.000 0.242 119 E C 0.885 177.412 176.600 -0.121 0.000 1.083 119 E CA 0.847 57.231 56.400 -0.027 0.000 0.950 119 E CB -0.758 28.958 29.700 0.026 0.000 0.952 119 E HN 0.618 nan 8.360 nan 0.000 0.498 120 G N 4.726 113.439 108.800 -0.145 0.000 2.283 120 G HA2 -0.347 3.614 3.960 0.001 0.000 0.280 120 G HA3 -0.347 3.614 3.960 0.001 0.000 0.280 120 G C 0.741 175.492 174.900 -0.248 0.000 1.029 120 G CA 0.544 45.553 45.100 -0.153 0.000 0.840 120 G HN 0.598 nan 8.290 nan 0.000 0.505 121 N N -0.410 118.036 118.700 -0.424 0.000 2.184 121 N HA 0.079 4.819 4.740 0.001 0.000 0.206 121 N C 0.248 175.343 175.510 -0.690 0.000 1.151 121 N CA 0.056 52.790 53.050 -0.527 0.000 0.878 121 N CB 0.269 38.422 38.487 -0.556 0.000 1.014 121 N HN 0.596 nan 8.380 nan 0.000 0.512 122 H N -0.774 118.088 119.070 -0.347 0.000 2.595 122 H HA 0.248 4.804 4.556 0.001 0.000 0.346 122 H C -0.232 174.898 175.328 -0.329 0.000 1.181 122 H CA -0.395 55.454 56.048 -0.331 0.000 1.242 122 H CB 0.623 30.264 29.762 -0.202 0.000 1.652 122 H HN -0.128 nan 8.280 nan 0.000 0.548 123 F N 0.951 120.964 119.950 0.106 0.000 2.382 123 F HA 0.000 4.527 4.527 0.000 0.000 0.331 123 F C 1.575 177.398 175.800 0.039 0.000 1.121 123 F CA -0.453 57.575 58.000 0.048 0.000 1.183 123 F CB 0.572 39.591 39.000 0.032 0.000 1.207 123 F HN 0.538 nan 8.300 nan 0.000 0.555 124 D N -0.156 120.398 120.400 0.257 0.000 2.158 124 D HA -0.188 4.453 4.640 0.001 0.000 0.197 124 D C -0.393 175.984 176.300 0.128 0.000 0.995 124 D CA 1.530 55.616 54.000 0.143 0.000 0.846 124 D CB -0.342 40.525 40.800 0.113 0.000 0.941 124 D HN 0.298 nan 8.370 nan 0.000 0.456 125 N N -0.202 118.590 118.700 0.153 0.000 2.397 125 N HA 0.421 5.161 4.740 0.001 0.000 0.291 125 N C 0.730 176.290 175.510 0.083 0.000 1.065 125 N CA 0.055 53.158 53.050 0.089 0.000 0.884 125 N CB 2.021 40.529 38.487 0.034 0.000 1.551 125 N HN 0.242 nan 8.380 nan 0.000 0.487 126 G N 2.998 111.845 108.800 0.080 0.000 2.596 126 G HA2 -0.363 3.597 3.960 0.001 0.000 0.334 126 G HA3 -0.363 3.597 3.960 0.001 0.000 0.334 126 G C -0.312 174.646 174.900 0.097 0.000 1.351 126 G CA 0.289 45.428 45.100 0.065 0.000 0.965 126 G HN 0.688 nan 8.290 nan 0.000 0.533 127 N N 0.336 119.047 118.700 0.018 0.000 2.469 127 N HA 0.524 5.264 4.740 0.001 0.000 0.239 127 N C 0.186 175.588 175.510 -0.180 0.000 1.053 127 N CA -0.276 52.776 53.050 0.004 0.000 0.937 127 N CB 1.294 39.783 38.487 0.003 0.000 1.163 127 N HN 0.612 nan 8.380 nan 0.000 0.509 128 L N 1.516 122.445 121.223 -0.489 0.000 2.453 128 L HA 0.125 4.466 4.340 0.001 0.000 0.261 128 L C 0.769 177.397 176.870 -0.403 0.000 1.179 128 L CA -0.435 53.904 54.840 -0.835 0.000 0.813 128 L CB 0.674 41.427 42.059 -2.177 0.000 1.110 128 L HN 0.520 nan 8.230 nan 0.000 0.466 129 Q N 3.010 122.618 119.800 -0.320 0.000 2.300 129 Q HA -0.289 4.051 4.340 0.001 0.000 0.352 129 Q C -0.346 175.582 176.000 -0.121 0.000 1.238 129 Q CA 0.932 56.630 55.803 -0.174 0.000 1.080 129 Q CB -1.526 27.132 28.738 -0.133 0.000 1.325 129 Q HN 0.683 nan 8.270 nan 0.000 0.423 130 N N -1.284 117.346 118.700 -0.116 0.000 1.994 130 N HA -0.135 4.606 4.740 0.001 0.000 0.282 130 N C -0.370 175.081 175.510 -0.099 0.000 1.372 130 N CA 0.212 53.212 53.050 -0.083 0.000 0.983 130 N CB -0.014 38.431 38.487 -0.069 0.000 1.390 130 N HN 0.093 nan 8.380 nan 0.000 0.481 131 V N 2.426 122.286 119.914 -0.089 0.000 2.798 131 V HA -0.191 3.929 4.120 0.001 0.000 0.295 131 V C 0.836 176.804 176.094 -0.210 0.000 1.066 131 V CA 0.481 62.711 62.300 -0.118 0.000 1.244 131 V CB -0.615 31.162 31.823 -0.076 0.000 0.829 131 V HN 0.516 nan 8.190 nan 0.000 0.464 132 L N 8.061 129.151 121.223 -0.221 0.000 2.371 132 L HA 0.538 4.878 4.340 0.001 0.000 0.272 132 L C -0.125 176.507 176.870 -0.396 0.000 1.124 132 L CA 0.337 54.993 54.840 -0.308 0.000 0.816 132 L CB 0.823 42.750 42.059 -0.220 0.000 1.129 132 L HN 0.503 nan 8.230 nan 0.000 0.448 133 I N 4.880 125.088 120.570 -0.603 0.000 2.466 133 I HA 0.428 4.598 4.170 0.001 0.000 0.289 133 I C -0.212 175.606 176.117 -0.498 0.000 1.026 133 I CA -0.751 60.159 61.300 -0.650 0.000 1.078 133 I CB 1.695 39.027 38.000 -1.113 0.000 1.249 133 I HN 0.557 nan 8.210 nan 0.000 0.429 134 R N 4.515 124.813 120.500 -0.338 0.000 2.265 134 R HA 0.608 4.949 4.340 0.001 0.000 0.319 134 R C -1.069 174.999 176.300 -0.387 0.000 1.006 134 R CA -0.463 55.435 56.100 -0.338 0.000 0.880 134 R CB 1.634 31.814 30.300 -0.200 0.000 1.077 134 R HN 0.370 nan 8.270 nan 0.000 0.454 135 V N 4.715 124.351 119.914 -0.463 0.000 2.435 135 V HA 0.359 4.480 4.120 0.001 0.000 0.290 135 V C -0.998 174.749 176.094 -0.579 0.000 1.030 135 V CA -0.816 61.268 62.300 -0.360 0.000 0.881 135 V CB 1.284 33.024 31.823 -0.139 0.000 0.983 135 V HN 0.614 nan 8.190 nan 0.000 0.445 136 Y N 2.219 122.339 120.300 -0.300 0.000 2.326 136 Y HA 0.491 5.042 4.550 0.001 0.000 0.331 136 Y C 0.382 176.193 175.900 -0.147 0.000 0.962 136 Y CA -0.797 57.171 58.100 -0.221 0.000 1.167 136 Y CB 1.567 39.853 38.460 -0.290 0.000 1.148 136 Y HN 0.548 nan 8.280 nan 0.000 0.463 137 E N 4.557 124.773 120.200 0.026 0.000 2.073 137 E HA 0.198 4.549 4.350 0.001 0.000 0.269 137 E C -0.688 175.960 176.600 0.081 0.000 0.917 137 E CA -0.490 55.942 56.400 0.053 0.000 0.757 137 E CB 0.759 30.500 29.700 0.068 0.000 1.111 137 E HN 0.681 nan 8.360 nan 0.000 0.410 138 N N 4.408 123.161 118.700 0.090 0.000 2.568 138 N HA -0.212 4.528 4.740 0.001 0.000 0.277 138 N C 0.698 176.258 175.510 0.084 0.000 1.200 138 N CA 0.911 54.008 53.050 0.078 0.000 0.702 138 N CB -0.279 38.248 38.487 0.066 0.000 0.889 138 N HN 0.705 nan 8.380 nan 0.000 0.546 139 K N 0.281 120.743 120.400 0.103 0.000 9.075 139 K HA -0.331 3.989 4.320 0.001 0.000 0.427 139 K C 0.048 176.769 176.600 0.202 0.000 0.528 139 K CA 2.237 58.598 56.287 0.124 0.000 1.510 139 K CB -0.976 31.568 32.500 0.074 0.000 0.798 139 K HN 0.618 nan 8.250 nan 0.000 1.089 140 R N 2.254 122.833 120.500 0.132 0.000 2.640 140 R HA -0.143 4.197 4.340 0.001 0.000 0.255 140 R C 0.144 176.472 176.300 0.047 0.000 0.882 140 R CA 1.210 57.370 56.100 0.099 0.000 1.082 140 R CB -0.555 29.770 30.300 0.042 0.000 0.883 140 R HN 0.530 nan 8.270 nan 0.000 0.421 141 N N 1.270 119.932 118.700 -0.064 0.000 2.422 141 N HA 0.083 4.824 4.740 0.001 0.000 0.264 141 N C 0.203 175.569 175.510 -0.240 0.000 1.063 141 N CA 0.364 53.159 53.050 -0.426 0.000 0.959 141 N CB 1.006 39.164 38.487 -0.548 0.000 1.087 141 N HN 0.605 nan 8.380 nan 0.000 0.483 142 T N 0.526 114.939 114.554 -0.234 0.000 2.964 142 T HA 0.368 4.718 4.350 0.001 0.000 0.250 142 T C 0.643 175.285 174.700 -0.097 0.000 0.982 142 T CA 0.024 62.051 62.100 -0.121 0.000 0.959 142 T CB 0.294 69.122 68.868 -0.066 0.000 1.141 142 T HN 0.294 nan 8.240 nan 0.000 0.494 143 I N 0.527 121.023 120.570 -0.124 0.000 3.264 143 I HA 0.713 4.883 4.170 0.001 0.000 0.315 143 I C -1.034 175.027 176.117 -0.092 0.000 1.154 143 I CA -0.940 60.334 61.300 -0.044 0.000 0.962 143 I CB 2.011 40.043 38.000 0.052 0.000 1.265 143 I HN 0.100 nan 8.210 nan 0.000 0.463 144 S N 2.365 118.050 115.700 -0.024 0.000 2.582 144 S HA 0.576 5.047 4.470 0.001 0.000 0.296 144 S C -1.073 173.495 174.600 -0.053 0.000 1.118 144 S CA -0.598 57.530 58.200 -0.121 0.000 0.947 144 S CB 1.256 64.360 63.200 -0.161 0.000 1.131 144 S HN 0.457 nan 8.310 nan 0.000 0.453 145 F N 0.482 120.232 119.950 -0.332 0.000 2.640 145 F HA 0.938 5.465 4.527 0.000 0.000 0.324 145 F C -0.393 175.199 175.800 -0.346 0.000 1.077 145 F CA -1.163 56.572 58.000 -0.441 0.000 0.965 145 F CB 0.844 39.254 39.000 -0.984 0.000 1.351 145 F HN 0.333 nan 8.300 nan 0.000 0.487 146 E N 0.546 120.592 120.200 -0.258 0.000 2.263 146 E HA 0.694 5.044 4.350 0.001 0.000 0.264 146 E C -1.378 175.129 176.600 -0.154 0.000 0.923 146 E CA -1.259 54.985 56.400 -0.260 0.000 0.802 146 E CB 2.694 32.307 29.700 -0.145 0.000 1.228 146 E HN 0.675 nan 8.360 nan 0.000 0.417 147 V N -0.512 119.314 119.914 -0.146 0.000 2.638 147 V HA 0.464 4.584 4.120 0.001 0.000 0.306 147 V C -0.864 175.207 176.094 -0.037 0.000 1.052 147 V CA -1.174 61.101 62.300 -0.042 0.000 0.885 147 V CB 1.561 33.372 31.823 -0.020 0.000 0.999 147 V HN 0.490 nan 8.190 nan 0.000 0.424 148 Q N 1.837 121.632 119.800 -0.007 0.000 2.259 148 Q HA 0.672 5.012 4.340 0.001 0.000 0.249 148 Q C -0.192 175.804 176.000 -0.007 0.000 0.914 148 Q CA -0.201 55.598 55.803 -0.006 0.000 0.904 148 Q CB 1.859 30.602 28.738 0.009 0.000 1.213 148 Q HN 0.911 nan 8.270 nan 0.000 0.428 149 T N 0.525 115.096 114.554 0.028 0.000 2.993 149 T HA 0.218 4.569 4.350 0.001 0.000 0.312 149 T C -0.831 173.973 174.700 0.174 0.000 1.115 149 T CA -0.667 61.461 62.100 0.048 0.000 1.027 149 T CB 0.835 69.723 68.868 0.033 0.000 1.116 149 T HN 0.625 nan 8.240 nan 0.000 0.464 150 D N 3.104 123.607 120.400 0.172 0.000 2.358 150 D HA 0.147 4.787 4.640 0.001 0.000 0.224 150 D C 0.287 176.749 176.300 0.269 0.000 1.123 150 D CA -0.284 53.890 54.000 0.289 0.000 0.833 150 D CB 0.062 40.969 40.800 0.178 0.000 0.946 150 D HN 0.677 nan 8.370 nan 0.000 0.505 151 K N -0.652 119.810 120.400 0.103 0.000 2.375 151 K HA 0.464 4.784 4.320 0.001 0.000 0.249 151 K C 0.061 176.465 176.600 -0.327 0.000 0.942 151 K CA -0.932 55.241 56.287 -0.190 0.000 0.806 151 K CB 2.475 34.885 32.500 -0.150 0.000 1.227 151 K HN -0.356 nan 8.250 nan 0.000 0.430 152 K N 0.373 120.441 120.400 -0.554 0.000 2.044 152 K HA -0.022 4.299 4.320 0.001 0.000 0.204 152 K C 0.671 177.197 176.600 -0.124 0.000 1.049 152 K CA 1.027 57.077 56.287 -0.395 0.000 0.945 152 K CB 0.078 32.311 32.500 -0.444 0.000 0.724 152 K HN 0.538 nan 8.250 nan 0.000 0.440 153 S N 1.394 117.014 115.700 -0.133 0.000 2.543 153 S HA 0.245 4.715 4.470 0.001 0.000 0.299 153 S C -0.827 173.745 174.600 -0.047 0.000 1.125 153 S CA -0.753 57.414 58.200 -0.055 0.000 1.098 153 S CB 0.347 63.516 63.200 -0.051 0.000 1.063 153 S HN 0.080 nan 8.310 nan 0.000 0.493 154 V N 5.616 125.526 119.914 -0.007 0.000 2.617 154 V HA 0.701 4.821 4.120 0.001 0.000 0.298 154 V C 0.525 176.636 176.094 0.027 0.000 1.048 154 V CA -0.361 61.937 62.300 -0.003 0.000 0.964 154 V CB 1.605 33.433 31.823 0.008 0.000 1.004 154 V HN 0.925 nan 8.190 nan 0.000 0.466 155 T N 3.895 118.459 114.554 0.016 0.000 2.930 155 T HA 0.386 4.736 4.350 0.001 0.000 0.306 155 T C 1.242 176.007 174.700 0.108 0.000 1.045 155 T CA 0.162 62.290 62.100 0.046 0.000 1.134 155 T CB 1.217 70.105 68.868 0.032 0.000 0.961 155 T HN 1.340 nan 8.240 nan 0.000 0.545 156 A N 1.592 124.491 122.820 0.132 0.000 1.972 156 A HA -0.120 4.201 4.320 0.001 0.000 0.219 156 A C 2.416 180.227 177.584 0.378 0.000 1.169 156 A CA 1.782 53.921 52.037 0.171 0.000 0.635 156 A CB -0.992 17.936 19.000 -0.119 0.000 0.810 156 A HN 1.024 nan 8.150 nan 0.000 0.446 157 Q N -0.050 119.892 119.800 0.237 0.000 2.061 157 Q HA -0.271 4.069 4.340 0.001 0.000 0.204 157 Q C 2.039 178.093 176.000 0.090 0.000 0.984 157 Q CA 2.105 57.900 55.803 -0.015 0.000 0.846 157 Q CB -0.284 28.203 28.738 -0.418 0.000 0.902 157 Q HN 0.782 nan 8.270 nan 0.000 0.421 158 E N 0.039 120.289 120.200 0.084 0.000 2.058 158 E HA -0.219 4.132 4.350 0.001 0.000 0.194 158 E C 2.048 178.659 176.600 0.019 0.000 0.997 158 E CA 1.459 57.841 56.400 -0.030 0.000 0.801 158 E CB -0.181 29.342 29.700 -0.295 0.000 0.746 158 E HN 0.511 nan 8.360 nan 0.000 0.450 159 L N 0.760 122.059 121.223 0.127 0.000 2.093 159 L HA -0.151 4.189 4.340 0.001 0.000 0.208 159 L C 2.500 179.510 176.870 0.233 0.000 1.085 159 L CA 1.150 56.087 54.840 0.162 0.000 0.755 159 L CB -0.422 41.781 42.059 0.240 0.000 0.904 159 L HN 0.222 nan 8.230 nan 0.000 0.435 160 D N 0.705 121.343 120.400 0.397 0.000 2.117 160 D HA -0.163 4.478 4.640 0.001 0.000 0.197 160 D C 2.168 178.665 176.300 0.328 0.000 0.987 160 D CA 1.327 55.588 54.000 0.435 0.000 0.829 160 D CB 0.062 41.290 40.800 0.712 0.000 0.961 160 D HN 0.282 nan 8.370 nan 0.000 0.460 161 I N 0.071 120.863 120.570 0.371 0.000 2.353 161 I HA -0.175 3.996 4.170 0.001 0.000 0.248 161 I C 2.260 178.611 176.117 0.389 0.000 1.119 161 I CA 0.847 62.440 61.300 0.488 0.000 1.417 161 I CB -0.037 38.289 38.000 0.543 0.000 1.078 161 I HN -0.064 nan 8.210 nan 0.000 0.421 162 K N 0.800 121.366 120.400 0.277 0.000 2.243 162 K HA 0.061 4.381 4.320 0.001 0.000 0.201 162 K C 2.215 179.004 176.600 0.315 0.000 1.051 162 K CA 0.990 57.426 56.287 0.249 0.000 0.970 162 K CB -0.033 32.549 32.500 0.135 0.000 0.755 162 K HN 0.248 nan 8.250 nan 0.000 0.465 163 A N 1.991 124.983 122.820 0.286 0.000 1.855 163 A HA -0.133 4.188 4.320 0.001 0.000 0.215 163 A C 2.085 179.889 177.584 0.366 0.000 1.191 163 A CA 1.051 53.313 52.037 0.375 0.000 0.613 163 A CB -0.310 18.796 19.000 0.177 0.000 0.829 163 A HN 0.155 nan 8.150 nan 0.000 0.442 164 R N -0.416 120.224 120.500 0.233 0.000 2.073 164 R HA -0.135 4.205 4.340 0.001 0.000 0.234 164 R C 2.168 178.606 176.300 0.229 0.000 1.134 164 R CA 1.301 57.502 56.100 0.168 0.000 0.952 164 R CB -0.512 29.822 30.300 0.057 0.000 0.850 164 R HN 0.549 nan 8.270 nan 0.000 0.433 165 N N 0.734 119.616 118.700 0.302 0.000 2.061 165 N HA -0.221 4.520 4.740 0.001 0.000 0.193 165 N C 1.609 177.221 175.510 0.170 0.000 1.030 165 N CA 1.497 54.716 53.050 0.280 0.000 0.856 165 N CB -0.211 38.465 38.487 0.315 0.000 1.023 165 N HN 0.103 nan 8.380 nan 0.000 0.424 166 F N 1.453 121.406 119.950 0.005 0.000 2.102 166 F HA -0.080 4.447 4.527 0.001 0.000 0.298 166 F C 2.292 177.919 175.800 -0.288 0.000 1.105 166 F CA 1.031 58.900 58.000 -0.218 0.000 1.239 166 F CB -0.353 38.305 39.000 -0.569 0.000 0.991 166 F HN -0.004 nan 8.300 nan 0.000 0.474 167 L N -0.038 121.169 121.223 -0.028 0.000 2.046 167 L HA -0.245 4.095 4.340 0.001 0.000 0.208 167 L C 2.460 179.255 176.870 -0.125 0.000 1.077 167 L CA 1.417 56.200 54.840 -0.095 0.000 0.747 167 L CB -0.710 41.318 42.059 -0.051 0.000 0.896 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 I N -0.201 120.341 120.570 -0.047 0.000 2.264 168 I HA -0.328 3.842 4.170 0.001 0.000 0.248 168 I C 2.236 178.324 176.117 -0.047 0.000 1.111 168 I CA 1.418 62.723 61.300 0.007 0.000 1.382 168 I CB -0.432 37.652 38.000 0.139 0.000 1.060 168 I HN 0.404 nan 8.210 nan 0.000 0.418 169 N N 0.491 119.110 118.700 -0.135 0.000 2.207 169 N HA -0.101 4.639 4.740 0.001 0.000 0.182 169 N C 1.526 176.891 175.510 -0.243 0.000 1.020 169 N CA 0.958 53.900 53.050 -0.179 0.000 0.858 169 N CB 0.154 38.510 38.487 -0.219 0.000 0.991 169 N HN 0.304 nan 8.380 nan 0.000 0.427 170 K N 0.374 120.538 120.400 -0.394 0.000 2.348 170 K HA 0.180 4.500 4.320 0.001 0.000 0.194 170 K C 1.137 177.629 176.600 -0.180 0.000 1.052 170 K CA 0.346 56.431 56.287 -0.336 0.000 1.004 170 K CB 0.499 32.671 32.500 -0.547 0.000 0.873 170 K HN -0.049 nan 8.250 nan 0.000 0.523 171 K N 0.689 121.006 120.400 -0.138 0.000 2.373 171 K HA 0.176 4.496 4.320 0.001 0.000 0.200 171 K C -0.221 176.423 176.600 0.074 0.000 1.054 171 K CA -0.117 56.170 56.287 -0.001 0.000 1.065 171 K CB 0.338 32.846 32.500 0.013 0.000 0.886 171 K HN 0.151 nan 8.250 nan 0.000 0.546 172 N N 1.703 120.407 118.700 0.007 0.000 2.735 172 N HA -0.219 4.522 4.740 0.001 0.000 0.248 172 N C 0.932 176.493 175.510 0.086 0.000 1.083 172 N CA 0.505 53.573 53.050 0.031 0.000 0.703 172 N CB -0.968 37.525 38.487 0.009 0.000 1.005 172 N HN 0.118 nan 8.380 nan 0.000 0.550 173 L N -0.195 121.056 121.223 0.046 0.000 2.034 173 L HA -0.167 4.173 4.340 0.001 0.000 0.217 173 L C 0.121 176.862 176.870 -0.215 0.000 1.077 173 L CA 2.024 56.816 54.840 -0.081 0.000 0.769 173 L CB -0.129 41.701 42.059 -0.381 0.000 0.890 173 L HN 0.252 nan 8.230 nan 0.000 0.435 174 Y N -0.446 119.904 120.300 0.083 0.000 2.462 174 Y HA 0.555 5.105 4.550 0.001 0.000 0.346 174 Y C 0.162 176.073 175.900 0.019 0.000 0.976 174 Y CA -1.084 57.032 58.100 0.027 0.000 1.044 174 Y CB 1.255 39.707 38.460 -0.013 0.000 1.230 174 Y HN 0.277 nan 8.280 nan 0.000 0.455 175 E N 0.702 120.995 120.200 0.155 0.000 2.440 175 E HA 0.362 4.712 4.350 0.001 0.000 0.263 175 E C -0.461 176.189 176.600 0.083 0.000 0.938 175 E CA -0.766 55.701 56.400 0.111 0.000 0.831 175 E CB 1.102 30.852 29.700 0.083 0.000 1.456 175 E HN 0.443 nan 8.360 nan 0.000 0.427 176 F N 0.752 120.689 119.950 -0.020 0.000 2.206 176 F HA 0.027 4.554 4.527 0.000 0.000 0.298 176 F C 1.508 177.304 175.800 -0.007 0.000 1.090 176 F CA 1.599 59.572 58.000 -0.044 0.000 1.323 176 F CB -0.057 38.911 39.000 -0.053 0.000 1.028 176 F HN 0.455 nan 8.300 nan 0.000 0.492 177 N N -1.327 117.437 118.700 0.107 0.000 2.131 177 N HA -0.011 4.729 4.740 0.001 0.000 0.190 177 N C 0.829 176.344 175.510 0.009 0.000 1.055 177 N CA 1.279 54.361 53.050 0.052 0.000 0.853 177 N CB -0.221 38.309 38.487 0.071 0.000 1.035 177 N HN 0.040 nan 8.380 nan 0.000 0.440 178 S N -1.684 114.039 115.700 0.038 0.000 4.323 178 S HA 0.514 4.985 4.470 0.001 0.000 0.245 178 S C -1.048 173.591 174.600 0.065 0.000 1.102 178 S CA -0.742 57.496 58.200 0.064 0.000 1.550 178 S CB 0.840 64.085 63.200 0.074 0.000 1.359 178 S HN 0.189 nan 8.310 nan 0.000 0.725 179 S N 0.453 116.188 115.700 0.058 0.000 2.569 179 S HA 0.589 5.059 4.470 0.001 0.000 0.280 179 S C -2.570 171.996 174.600 -0.057 0.000 1.111 179 S CA -1.450 56.776 58.200 0.043 0.000 0.887 179 S CB 1.407 64.673 63.200 0.110 0.000 1.095 179 S HN 0.200 nan 8.310 nan 0.000 0.476 180 P HA 0.094 nan 4.420 nan 0.000 0.221 180 P C -0.810 176.124 177.300 -0.611 0.000 1.150 180 P CA 1.013 63.840 63.100 -0.456 0.000 0.800 180 P CB -0.065 31.211 31.700 -0.707 0.000 0.787 181 Y N -1.073 119.213 120.300 -0.024 0.000 2.361 181 Y HA 0.274 4.824 4.550 0.001 0.000 0.332 181 Y C 1.782 177.691 175.900 0.014 0.000 1.101 181 Y CA -0.687 57.405 58.100 -0.013 0.000 1.137 181 Y CB 0.907 39.344 38.460 -0.039 0.000 1.207 181 Y HN -0.236 nan 8.280 nan 0.000 0.463 182 E N 1.164 121.454 120.200 0.151 0.000 2.042 182 E HA -0.024 4.326 4.350 0.001 0.000 0.189 182 E C 0.479 177.169 176.600 0.150 0.000 0.974 182 E CA 1.273 57.746 56.400 0.122 0.000 0.806 182 E CB 0.111 29.866 29.700 0.091 0.000 0.769 182 E HN 0.746 nan 8.360 nan 0.000 0.451 183 T N -3.075 111.573 114.554 0.157 0.000 2.905 183 T HA 0.811 5.161 4.350 0.001 0.000 0.283 183 T C 0.151 174.934 174.700 0.138 0.000 1.031 183 T CA -0.514 61.679 62.100 0.156 0.000 1.002 183 T CB 1.792 70.743 68.868 0.138 0.000 1.200 183 T HN 0.261 nan 8.240 nan 0.000 0.560 184 G N 0.239 109.134 108.800 0.157 0.000 2.498 184 G HA2 0.525 4.486 3.960 0.001 0.000 0.301 184 G HA3 0.525 4.486 3.960 0.001 0.000 0.301 184 G C -1.849 173.197 174.900 0.243 0.000 1.577 184 G CA -0.776 44.379 45.100 0.091 0.000 0.868 184 G HN 1.461 nan 8.290 nan 0.000 0.599 185 Y N 0.101 120.463 120.300 0.103 0.000 2.521 185 Y HA 0.773 5.323 4.550 0.001 0.000 0.332 185 Y C -1.450 174.549 175.900 0.165 0.000 1.121 185 Y CA -1.760 56.455 58.100 0.191 0.000 1.037 185 Y CB 1.451 39.997 38.460 0.142 0.000 1.330 185 Y HN 0.707 nan 8.280 nan 0.000 0.452 186 I N 4.409 125.191 120.570 0.353 0.000 2.321 186 I HA 0.466 4.636 4.170 0.001 0.000 0.291 186 I C -1.156 175.069 176.117 0.180 0.000 0.998 186 I CA -0.719 60.650 61.300 0.114 0.000 1.227 186 I CB 0.847 38.891 38.000 0.073 0.000 1.368 186 I HN 0.713 nan 8.210 nan 0.000 0.466 187 K N 7.391 127.819 120.400 0.046 0.000 2.235 187 K HA 0.447 4.767 4.320 0.001 0.000 0.266 187 K C -1.793 174.653 176.600 -0.257 0.000 0.980 187 K CA -0.204 56.143 56.287 0.101 0.000 0.849 187 K CB 0.739 33.397 32.500 0.263 0.000 1.098 187 K HN 0.364 nan 8.250 nan 0.000 0.445 188 F N 5.243 124.932 119.950 -0.433 0.000 2.411 188 F HA 0.451 4.979 4.527 0.000 0.000 0.352 188 F C -0.304 175.207 175.800 -0.482 0.000 1.123 188 F CA -0.835 56.779 58.000 -0.643 0.000 1.044 188 F CB 0.899 38.987 39.000 -1.519 0.000 1.135 188 F HN 0.259 nan 8.300 nan 0.000 0.461 189 I N 3.050 123.571 120.570 -0.082 0.000 2.390 189 I HA 0.237 4.408 4.170 0.001 0.000 0.283 189 I C -0.061 176.085 176.117 0.049 0.000 1.016 189 I CA -0.648 60.648 61.300 -0.006 0.000 1.151 189 I CB 0.921 38.922 38.000 -0.000 0.000 1.293 189 I HN 0.482 nan 8.210 nan 0.000 0.458 190 E N 3.624 123.890 120.200 0.111 0.000 2.390 190 E HA 0.016 4.366 4.350 0.001 0.000 0.261 190 E C 0.834 177.484 176.600 0.083 0.000 1.076 190 E CA 0.042 56.521 56.400 0.131 0.000 0.905 190 E CB 0.848 30.660 29.700 0.187 0.000 0.984 190 E HN 0.731 nan 8.360 nan 0.000 0.427 191 N N 2.020 120.762 118.700 0.070 0.000 2.430 191 N HA -0.221 4.519 4.740 0.001 0.000 0.186 191 N C 1.019 176.555 175.510 0.044 0.000 1.032 191 N CA 1.366 54.445 53.050 0.049 0.000 0.893 191 N CB -0.001 38.512 38.487 0.043 0.000 0.957 191 N HN 0.389 nan 8.380 nan 0.000 0.442 192 N N -0.982 117.750 118.700 0.053 0.000 2.336 192 N HA 0.091 4.831 4.740 0.001 0.000 0.189 192 N C 1.269 176.806 175.510 0.046 0.000 1.113 192 N CA 0.858 53.934 53.050 0.044 0.000 0.858 192 N CB 0.196 38.709 38.487 0.044 0.000 0.970 192 N HN 0.466 nan 8.380 nan 0.000 0.471 193 G N 0.736 109.569 108.800 0.055 0.000 2.232 193 G HA2 -0.305 3.655 3.960 0.001 0.000 0.226 193 G HA3 -0.305 3.655 3.960 0.001 0.000 0.226 193 G C -0.129 174.817 174.900 0.076 0.000 0.996 193 G CA 0.053 45.185 45.100 0.053 0.000 0.626 193 G HN 0.712 nan 8.290 nan 0.000 0.509 194 N N 0.873 119.631 118.700 0.097 0.000 2.356 194 N HA 0.311 5.052 4.740 0.001 0.000 0.252 194 N C -0.487 175.144 175.510 0.200 0.000 1.241 194 N CA 1.547 54.681 53.050 0.140 0.000 0.861 194 N CB 0.536 39.109 38.487 0.143 0.000 1.075 194 N HN 0.253 nan 8.380 nan 0.000 0.461 195 T N 2.699 117.388 114.554 0.225 0.000 2.900 195 T HA 0.700 5.050 4.350 0.001 0.000 0.295 195 T C -1.394 173.522 174.700 0.360 0.000 1.044 195 T CA -0.618 61.611 62.100 0.214 0.000 0.995 195 T CB 0.465 69.412 68.868 0.132 0.000 1.072 195 T HN 0.520 nan 8.240 nan 0.000 0.473 196 F N 1.910 121.931 119.950 0.119 0.000 2.719 196 F HA 0.842 5.369 4.527 0.000 0.000 0.309 196 F C -1.896 173.972 175.800 0.113 0.000 1.138 196 F CA -1.539 56.468 58.000 0.012 0.000 0.943 196 F CB 0.829 39.736 39.000 -0.154 0.000 1.304 196 F HN 0.742 nan 8.300 nan 0.000 0.445 197 W N 0.518 121.835 121.300 0.029 0.000 3.042 197 W HA 0.761 5.421 4.660 0.000 0.000 0.342 197 W C -2.724 173.793 176.519 -0.004 0.000 1.240 197 W CA -1.464 55.865 57.345 -0.026 0.000 1.166 197 W CB 0.920 30.406 29.460 0.044 0.000 1.469 197 W HN 0.642 nan 8.180 nan 0.000 0.579 198 Y N 1.039 121.633 120.300 0.491 0.000 2.425 198 Y HA 0.227 4.777 4.550 0.000 0.000 0.344 198 Y C 0.153 176.372 175.900 0.531 0.000 0.969 198 Y CA -1.671 56.593 58.100 0.272 0.000 1.052 198 Y CB 1.172 39.788 38.460 0.260 0.000 1.215 198 Y HN 0.263 nan 8.280 nan 0.000 0.451 199 D N 2.675 123.440 120.400 0.607 0.000 2.351 199 D HA 0.141 4.782 4.640 0.001 0.000 0.251 199 D C 0.389 177.039 176.300 0.584 0.000 1.137 199 D CA 0.188 54.548 54.000 0.599 0.000 0.879 199 D CB 1.071 42.117 40.800 0.410 0.000 1.181 199 D HN 0.673 nan 8.370 nan 0.000 0.448 200 M N 2.306 122.197 119.600 0.485 0.000 2.509 200 M HA 0.079 4.559 4.480 0.001 0.000 0.250 200 M C 0.349 176.883 176.300 0.389 0.000 1.132 200 M CA 0.306 55.871 55.300 0.443 0.000 1.080 200 M CB 0.336 33.097 32.600 0.268 0.000 1.408 200 M HN 0.201 nan 8.290 nan 0.000 0.484 201 M N 2.003 121.814 119.600 0.353 0.000 2.318 201 M HA 0.389 4.869 4.480 0.001 0.000 0.347 201 M C -2.302 174.072 176.300 0.122 0.000 1.175 201 M CA -2.620 52.812 55.300 0.221 0.000 1.075 201 M CB 0.464 33.202 32.600 0.230 0.000 1.614 201 M HN -0.207 nan 8.290 nan 0.000 0.456 202 P HA 0.219 nan 4.420 nan 0.000 0.272 202 P C -0.802 176.248 177.300 -0.417 0.000 1.223 202 P CA -0.336 62.458 63.100 -0.510 0.000 0.784 202 P CB 0.440 31.341 31.700 -1.332 0.000 0.923 203 A N 4.208 126.760 122.820 -0.447 0.000 2.406 203 A HA 0.357 4.677 4.320 0.001 0.000 0.243 203 A C -2.066 175.530 177.584 0.021 0.000 1.082 203 A CA -1.232 50.534 52.037 -0.451 0.000 0.786 203 A CB -1.495 17.354 19.000 -0.251 0.000 1.029 203 A HN 0.404 nan 8.150 nan 0.000 0.495 204 P HA 0.431 nan 4.420 nan 0.000 0.270 204 P C 0.401 177.782 177.300 0.135 0.000 1.242 204 P CA 1.152 64.336 63.100 0.140 0.000 0.768 204 P CB 0.614 32.379 31.700 0.107 0.000 0.820 205 G N 2.458 111.337 108.800 0.132 0.000 2.333 205 G HA2 0.013 3.974 3.960 0.001 0.000 0.288 205 G HA3 0.013 3.974 3.960 0.001 0.000 0.288 205 G C -0.416 174.413 174.900 -0.118 0.000 1.286 205 G CA -0.284 44.843 45.100 0.046 0.000 0.865 205 G HN 0.355 nan 8.290 nan 0.000 0.506 206 D N -0.576 119.739 120.400 -0.142 0.000 2.369 206 D HA 0.097 4.737 4.640 0.001 0.000 0.231 206 D C 0.482 176.617 176.300 -0.275 0.000 0.967 206 D CA 0.697 54.507 54.000 -0.318 0.000 0.905 206 D CB 0.227 40.922 40.800 -0.175 0.000 1.044 206 D HN 0.134 nan 8.370 nan 0.000 0.487 207 K N 0.279 120.679 120.400 -0.000 0.000 2.098 207 K HA 0.214 4.534 4.320 0.001 0.000 0.261 207 K C -0.687 176.184 176.600 0.451 0.000 0.987 207 K CA -0.632 55.758 56.287 0.172 0.000 0.916 207 K CB 1.247 33.811 32.500 0.106 0.000 1.039 207 K HN 0.007 nan 8.250 nan 0.000 0.455 208 F N 1.777 121.930 119.950 0.339 0.000 2.458 208 F HA 0.220 4.747 4.527 0.001 0.000 0.336 208 F C -0.454 175.397 175.800 0.085 0.000 1.114 208 F CA -1.548 56.571 58.000 0.199 0.000 0.987 208 F CB 1.183 40.226 39.000 0.072 0.000 1.130 208 F HN 0.366 nan 8.300 nan 0.000 0.458 209 D N 4.842 124.910 120.400 -0.554 0.000 2.427 209 D HA 0.216 4.856 4.640 0.001 0.000 0.226 209 D C 0.705 176.504 176.300 -0.836 0.000 1.076 209 D CA -0.014 53.704 54.000 -0.471 0.000 0.849 209 D CB 1.393 42.056 40.800 -0.230 0.000 1.052 209 D HN 0.732 nan 8.370 nan 0.000 0.515 210 Q N 1.451 120.827 119.800 -0.707 0.000 2.077 210 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 210 Q C 1.925 177.613 176.000 -0.519 0.000 0.989 210 Q CA 2.188 57.658 55.803 -0.556 0.000 0.853 210 Q CB -0.024 28.601 28.738 -0.188 0.000 0.907 210 Q HN 0.661 nan 8.270 nan 0.000 0.418 211 S N 0.291 115.564 115.700 -0.712 0.000 2.383 211 S HA -0.158 4.312 4.470 0.001 0.000 0.227 211 S C 1.858 176.245 174.600 -0.355 0.000 1.026 211 S CA 1.301 59.054 58.200 -0.746 0.000 0.981 211 S CB -0.128 62.670 63.200 -0.670 0.000 0.818 211 S HN 0.092 nan 8.310 nan 0.000 0.472 212 K N 0.549 120.773 120.400 -0.294 0.000 2.217 212 K HA 0.036 4.356 4.320 0.001 0.000 0.202 212 K C 1.794 178.259 176.600 -0.225 0.000 1.051 212 K CA 1.025 57.179 56.287 -0.220 0.000 0.952 212 K CB -0.815 31.599 32.500 -0.144 0.000 0.736 212 K HN 0.574 nan 8.250 nan 0.000 0.453 213 Y N 0.405 120.513 120.300 -0.321 0.000 2.206 213 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 213 Y C 1.477 177.241 175.900 -0.227 0.000 1.123 213 Y CA 1.406 59.401 58.100 -0.174 0.000 1.142 213 Y CB -0.033 38.428 38.460 0.002 0.000 1.006 213 Y HN -0.062 nan 8.280 nan 0.000 0.518 214 L N 0.151 121.268 121.223 -0.176 0.000 2.353 214 L HA -0.242 4.098 4.340 0.001 0.000 0.220 214 L C 2.401 178.910 176.870 -0.602 0.000 1.133 214 L CA 1.185 55.945 54.840 -0.134 0.000 0.798 214 L CB -0.520 41.665 42.059 0.211 0.000 0.922 214 L HN 0.404 nan 8.230 nan 0.000 0.445 215 M N -0.753 118.225 119.600 -1.037 0.000 2.539 215 M HA -0.214 4.266 4.480 0.001 0.000 0.261 215 M C 2.203 178.092 176.300 -0.684 0.000 1.069 215 M CA 1.212 55.780 55.300 -1.219 0.000 1.081 215 M CB 0.011 32.129 32.600 -0.805 0.000 1.412 215 M HN 0.277 nan 8.290 nan 0.000 0.482 216 M N -0.880 118.261 119.600 -0.764 0.000 2.089 216 M HA -0.271 4.209 4.480 0.001 0.000 0.257 216 M C 1.277 177.170 176.300 -0.679 0.000 1.071 216 M CA 1.954 56.753 55.300 -0.835 0.000 1.096 216 M CB -0.549 31.217 32.600 -1.391 0.000 1.330 216 M HN 0.292 nan 8.290 nan 0.000 0.403 217 Y N 0.410 120.520 120.300 -0.316 0.000 2.529 217 Y HA -0.059 4.491 4.550 0.001 0.000 0.290 217 Y C 2.032 177.919 175.900 -0.022 0.000 1.177 217 Y CA 0.402 58.414 58.100 -0.148 0.000 1.305 217 Y CB -1.323 37.107 38.460 -0.050 0.000 1.047 217 Y HN 0.472 nan 8.280 nan 0.000 0.522 218 N N 0.700 119.464 118.700 0.106 0.000 2.364 218 N HA -0.194 4.547 4.740 0.001 0.000 0.183 218 N C 0.927 176.509 175.510 0.120 0.000 1.022 218 N CA 1.508 54.680 53.050 0.203 0.000 0.883 218 N CB -0.612 38.035 38.487 0.267 0.000 0.965 218 N HN 0.493 nan 8.380 nan 0.000 0.438 219 D N -0.310 120.117 120.400 0.045 0.000 2.351 219 D HA -0.194 4.446 4.640 0.001 0.000 0.216 219 D C 0.238 176.563 176.300 0.043 0.000 0.968 219 D CA 0.454 54.465 54.000 0.018 0.000 0.899 219 D CB -0.924 39.847 40.800 -0.048 0.000 0.907 219 D HN 0.223 nan 8.370 nan 0.000 0.514 220 N N -0.546 118.196 118.700 0.071 0.000 2.714 220 N HA -0.241 4.499 4.740 0.001 0.000 0.250 220 N C -0.815 174.715 175.510 0.033 0.000 1.117 220 N CA 0.852 53.938 53.050 0.060 0.000 0.719 220 N CB -1.256 37.281 38.487 0.083 0.000 1.081 220 N HN 0.260 nan 8.380 nan 0.000 0.557 221 K N 0.908 121.311 120.400 0.005 0.000 2.437 221 K HA 0.071 4.391 4.320 0.001 0.000 0.277 221 K C 0.086 176.672 176.600 -0.023 0.000 1.073 221 K CA 0.605 56.852 56.287 -0.066 0.000 1.105 221 K CB -0.149 32.236 32.500 -0.192 0.000 0.881 221 K HN 0.318 nan 8.250 nan 0.000 0.475 222 T N 0.896 115.439 114.554 -0.018 0.000 2.952 222 T HA 0.722 5.072 4.350 0.001 0.000 0.286 222 T C 0.326 175.050 174.700 0.040 0.000 1.024 222 T CA -0.323 61.788 62.100 0.018 0.000 1.029 222 T CB 1.347 70.226 68.868 0.019 0.000 1.094 222 T HN 0.392 nan 8.240 nan 0.000 0.515 223 V N -1.612 118.349 119.914 0.078 0.000 4.306 223 V HA 0.839 4.959 4.120 0.001 0.000 0.303 223 V C -1.569 174.575 176.094 0.085 0.000 1.454 223 V CA -0.934 61.436 62.300 0.116 0.000 0.910 223 V CB 1.154 33.104 31.823 0.211 0.000 1.241 223 V HN 0.964 nan 8.190 nan 0.000 0.466 224 D N -0.875 119.585 120.400 0.100 0.000 2.602 224 D HA 0.520 5.161 4.640 0.001 0.000 0.245 224 D C 0.931 177.297 176.300 0.110 0.000 1.325 224 D CA 0.444 54.496 54.000 0.087 0.000 0.952 224 D CB 1.963 42.807 40.800 0.075 0.000 1.317 224 D HN 0.827 nan 8.370 nan 0.000 0.577 225 S N 3.210 118.992 115.700 0.137 0.000 2.381 225 S HA -0.333 4.137 4.470 0.001 0.000 0.230 225 S C 1.703 176.363 174.600 0.099 0.000 1.052 225 S CA 1.075 59.361 58.200 0.144 0.000 1.068 225 S CB -0.195 63.145 63.200 0.234 0.000 0.918 225 S HN 0.372 nan 8.310 nan 0.000 0.448 226 K N 2.226 122.701 120.400 0.126 0.000 2.032 226 K HA -0.013 4.307 4.320 0.001 0.000 0.209 226 K C 2.665 179.286 176.600 0.035 0.000 1.048 226 K CA 1.815 58.139 56.287 0.061 0.000 0.927 226 K CB -0.756 31.798 32.500 0.089 0.000 0.712 226 K HN 0.713 nan 8.250 nan 0.000 0.441 227 S N -0.630 115.101 115.700 0.052 0.000 2.503 227 S HA 0.129 4.599 4.470 0.001 0.000 0.215 227 S C 0.676 175.297 174.600 0.036 0.000 1.003 227 S CA -0.544 57.679 58.200 0.038 0.000 0.910 227 S CB -0.105 63.122 63.200 0.045 0.000 0.790 227 S HN -0.082 nan 8.310 nan 0.000 0.514 228 V N 2.805 122.749 119.914 0.050 0.000 2.614 228 V HA 0.301 4.421 4.120 0.001 0.000 0.291 228 V C 0.125 176.219 176.094 0.000 0.000 1.049 228 V CA -0.358 61.974 62.300 0.053 0.000 1.038 228 V CB 0.687 32.579 31.823 0.115 0.000 0.980 228 V HN 0.325 nan 8.190 nan 0.000 0.481 229 K N 4.349 124.738 120.400 -0.018 0.000 2.166 229 K HA 0.845 5.165 4.320 0.001 0.000 0.245 229 K C -1.054 175.460 176.600 -0.143 0.000 0.967 229 K CA -0.641 55.602 56.287 -0.074 0.000 0.863 229 K CB 1.998 34.469 32.500 -0.048 0.000 1.107 229 K HN 0.486 nan 8.250 nan 0.000 0.436 230 I N 1.231 121.672 120.570 -0.214 0.000 2.722 230 I HA 0.182 4.353 4.170 0.001 0.000 0.292 230 I C -1.389 174.570 176.117 -0.262 0.000 1.267 230 I CA -0.517 60.568 61.300 -0.358 0.000 1.036 230 I CB 2.603 40.303 38.000 -0.500 0.000 1.281 230 I HN 0.570 nan 8.210 nan 0.000 0.423 231 E N 4.837 124.901 120.200 -0.227 0.000 2.275 231 E HA 0.557 4.907 4.350 0.001 0.000 0.270 231 E C -1.422 175.032 176.600 -0.243 0.000 0.882 231 E CA -0.826 55.478 56.400 -0.160 0.000 0.758 231 E CB 3.099 32.747 29.700 -0.088 0.000 1.195 231 E HN 0.309 nan 8.360 nan 0.000 0.419 232 V N 0.577 120.333 119.914 -0.264 0.000 2.398 232 V HA 0.464 4.585 4.120 0.001 0.000 0.286 232 V C -0.743 175.131 176.094 -0.367 0.000 1.026 232 V CA -0.902 61.244 62.300 -0.256 0.000 0.868 232 V CB 0.823 32.546 31.823 -0.165 0.000 0.982 232 V HN 0.671 nan 8.190 nan 0.000 0.443 233 H N 4.719 123.509 119.070 -0.467 0.000 2.551 233 H HA 0.735 5.292 4.556 0.001 0.000 0.321 233 H C -0.586 174.507 175.328 -0.393 0.000 1.028 233 H CA -0.463 55.296 56.048 -0.481 0.000 1.215 233 H CB 1.502 30.702 29.762 -0.936 0.000 1.414 233 H HN 0.460 nan 8.280 nan 0.000 0.480 234 L N 1.711 122.853 121.223 -0.135 0.000 2.299 234 L HA 0.654 4.995 4.340 0.001 0.000 0.268 234 L C 0.305 177.197 176.870 0.037 0.000 1.012 234 L CA -0.544 54.224 54.840 -0.120 0.000 0.816 234 L CB 1.811 43.641 42.059 -0.382 0.000 1.355 234 L HN 0.582 nan 8.230 nan 0.000 0.457 235 T N -0.117 114.523 114.554 0.144 0.000 3.578 235 T HA 0.288 4.639 4.350 0.001 0.000 0.329 235 T C -0.542 174.290 174.700 0.221 0.000 0.913 235 T CA -0.671 61.523 62.100 0.157 0.000 1.029 235 T CB 0.700 69.631 68.868 0.104 0.000 1.045 235 T HN 0.808 nan 8.240 nan 0.000 0.460 236 T N 1.930 116.604 114.554 0.200 0.000 2.932 236 T HA 0.307 4.658 4.350 0.001 0.000 0.312 236 T C 0.247 174.950 174.700 0.006 0.000 1.071 236 T CA -0.455 61.675 62.100 0.049 0.000 1.128 236 T CB 0.372 69.231 68.868 -0.015 0.000 0.984 236 T HN 0.400 nan 8.240 nan 0.000 0.549 237 K N 3.099 123.465 120.400 -0.057 0.000 2.379 237 K HA 0.116 4.436 4.320 0.001 0.000 0.284 237 K C 0.780 177.364 176.600 -0.027 0.000 1.044 237 K CA -0.315 55.956 56.287 -0.026 0.000 0.974 237 K CB 0.308 32.783 32.500 -0.041 0.000 0.962 237 K HN 0.574 nan 8.250 nan 0.000 0.474 238 N N 1.038 119.736 118.700 -0.004 0.000 2.399 238 N HA 0.242 4.982 4.740 0.001 0.000 0.250 238 N C 0.155 175.659 175.510 -0.009 0.000 1.272 238 N CA 0.377 53.425 53.050 -0.004 0.000 0.928 238 N CB 1.177 39.668 38.487 0.007 0.000 1.158 238 N HN 0.752 nan 8.380 nan 0.000 0.463 239 G N 0.000 108.795 108.800 -0.008 0.000 5.446 239 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 239 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925