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 3i64_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAHIGLRALA DLATPMAVRV AATLRVADHI AAGHRTAAEI ASAAGAHADS DATA SEQUENCE LDRLLRHLVA VGLFTRDGQG VYGLTEFGEQ LRDDHAAGKR KWLDMNSAVG DATA SEQUENCE RGDLGFVELA HSIRTGQPAY PVRYGTSFWE DLGSDPVLSA SFDTLMSHHL DATA SEQUENCE ELDYTGIAAK YDWAALGHVV DVGGGSGGLL SALLTAHEDL SGTVLDLQGP DATA SEQUENCE ASAAHRRFLD TGLSGRAQVV VGSFFDPLPA GAGGYVLSAV LHDWDDLSAV DATA SEQUENCE AILRRCAEAA GSGGVVLVIE AVAGDEHAGT GMDLRMLTYF GGKERSLAEL DATA SEQUENCE GELAAQAGLA VRAAHPISYV SIVEMTAL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.455 177.584 -0.215 0.000 1.274 5 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 5 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 6 A N 1.148 123.816 122.820 -0.254 0.000 2.562 6 A HA 0.585 4.905 4.320 0.001 0.000 0.297 6 A C -0.010 177.520 177.584 -0.089 0.000 1.100 6 A CA -0.045 51.882 52.037 -0.184 0.000 0.914 6 A CB -0.277 18.680 19.000 -0.073 0.000 1.490 6 A HN 1.302 nan 8.150 nan 0.000 0.391 7 H N 1.923 120.983 119.070 -0.015 0.000 2.525 7 H HA 0.211 4.767 4.556 0.001 0.000 0.275 7 H C 0.998 176.317 175.328 -0.016 0.000 0.984 7 H CA 0.190 56.230 56.048 -0.014 0.000 1.264 7 H CB -1.135 28.620 29.762 -0.012 0.000 1.432 7 H HN 0.734 nan 8.280 nan 0.000 0.549 8 I N 0.155 120.879 120.570 0.258 0.000 2.872 8 I HA 0.187 4.358 4.170 0.001 0.000 0.291 8 I C 0.936 177.082 176.117 0.048 0.000 1.216 8 I CA 0.022 61.376 61.300 0.089 0.000 1.424 8 I CB 0.451 38.491 38.000 0.067 0.000 1.351 8 I HN 0.218 nan 8.210 nan 0.000 0.592 9 G N 4.569 113.380 108.800 0.019 0.000 2.187 9 G HA2 -0.021 3.940 3.960 0.001 0.000 0.239 9 G HA3 -0.021 3.940 3.960 0.001 0.000 0.239 9 G C 0.589 175.493 174.900 0.006 0.000 1.200 9 G CA -0.289 44.817 45.100 0.010 0.000 0.888 9 G HN 0.862 nan 8.290 nan 0.000 0.482 10 L N 2.374 123.600 121.223 0.004 0.000 2.034 10 L HA -0.220 4.121 4.340 0.001 0.000 0.217 10 L C 2.881 179.748 176.870 -0.006 0.000 1.077 10 L CA 2.044 56.882 54.840 -0.002 0.000 0.769 10 L CB -0.219 41.838 42.059 -0.003 0.000 0.890 10 L HN 0.573 nan 8.230 nan 0.000 0.435 11 R N -0.596 119.901 120.500 -0.005 0.000 2.105 11 R HA -0.081 4.260 4.340 0.001 0.000 0.239 11 R C 2.136 178.432 176.300 -0.007 0.000 1.135 11 R CA 1.427 57.523 56.100 -0.007 0.000 0.967 11 R CB -1.030 29.266 30.300 -0.006 0.000 0.861 11 R HN 0.581 nan 8.270 nan 0.000 0.442 12 A N 0.708 123.526 122.820 -0.003 0.000 2.014 12 A HA -0.041 4.280 4.320 0.001 0.000 0.218 12 A C 2.277 179.857 177.584 -0.006 0.000 1.163 12 A CA 0.642 52.678 52.037 -0.002 0.000 0.652 12 A CB -0.355 18.645 19.000 0.000 0.000 0.808 12 A HN 0.192 nan 8.150 nan 0.000 0.449 13 L N -1.015 120.203 121.223 -0.008 0.000 2.093 13 L HA -0.118 4.223 4.340 0.001 0.000 0.208 13 L C 2.614 179.468 176.870 -0.027 0.000 1.085 13 L CA 1.243 56.073 54.840 -0.017 0.000 0.755 13 L CB -0.277 41.773 42.059 -0.015 0.000 0.904 13 L HN 0.439 nan 8.230 nan 0.000 0.435 14 A N -1.199 121.606 122.820 -0.023 0.000 2.275 14 A HA -0.054 4.267 4.320 0.001 0.000 0.212 14 A C 0.432 178.000 177.584 -0.026 0.000 1.201 14 A CA -0.231 51.789 52.037 -0.028 0.000 0.843 14 A CB -0.485 18.501 19.000 -0.023 0.000 0.873 14 A HN 0.387 nan 8.150 nan 0.000 0.492 15 D N -0.292 120.096 120.400 -0.020 0.000 2.493 15 D HA 0.171 4.811 4.640 0.001 0.000 0.240 15 D C 0.822 177.110 176.300 -0.019 0.000 1.142 15 D CA 0.449 54.440 54.000 -0.015 0.000 0.872 15 D CB 0.382 41.182 40.800 -0.001 0.000 1.173 15 D HN 0.198 nan 8.370 nan 0.000 0.467 16 L N 3.480 124.690 121.223 -0.022 0.000 2.547 16 L HA 0.198 4.538 4.340 0.001 0.000 0.218 16 L C 2.360 179.217 176.870 -0.021 0.000 1.048 16 L CA 0.414 55.240 54.840 -0.022 0.000 0.859 16 L CB -0.449 41.594 42.059 -0.025 0.000 1.128 16 L HN 0.576 nan 8.230 nan 0.000 0.483 17 A N 0.362 123.156 122.820 -0.043 0.000 1.915 17 A HA -0.284 4.036 4.320 0.001 0.000 0.220 17 A C 2.299 179.865 177.584 -0.030 0.000 1.198 17 A CA 2.863 54.846 52.037 -0.089 0.000 0.647 17 A CB -1.049 17.841 19.000 -0.183 0.000 0.825 17 A HN 0.358 nan 8.150 nan 0.000 0.456 18 T N -0.190 114.409 114.554 0.076 0.000 2.668 18 T HA -0.049 4.302 4.350 0.001 0.000 0.262 18 T C -0.043 174.708 174.700 0.084 0.000 1.045 18 T CA 1.784 64.006 62.100 0.203 0.000 1.152 18 T CB -1.095 67.880 68.868 0.179 0.000 0.864 18 T HN 0.381 nan 8.240 nan 0.000 0.419 19 P HA -0.078 nan 4.420 nan 0.000 0.216 19 P C 1.507 178.826 177.300 0.032 0.000 1.153 19 P CA 1.066 64.178 63.100 0.020 0.000 0.858 19 P CB -0.044 31.657 31.700 0.001 0.000 0.789 20 M N -0.866 118.750 119.600 0.028 0.000 2.132 20 M HA -0.053 4.428 4.480 0.001 0.000 0.263 20 M C 2.029 178.352 176.300 0.039 0.000 1.065 20 M CA 1.571 56.888 55.300 0.028 0.000 1.122 20 M CB -1.715 30.889 32.600 0.008 0.000 1.365 20 M HN -0.165 nan 8.290 nan 0.000 0.411 21 A N -1.166 121.685 122.820 0.051 0.000 1.940 21 A HA -0.109 4.212 4.320 0.001 0.000 0.219 21 A C 2.284 179.911 177.584 0.071 0.000 1.176 21 A CA 1.902 53.989 52.037 0.083 0.000 0.631 21 A CB -1.067 18.049 19.000 0.194 0.000 0.814 21 A HN 0.322 nan 8.150 nan 0.000 0.446 22 V N -0.174 119.768 119.914 0.048 0.000 2.307 22 V HA -0.239 3.882 4.120 0.001 0.000 0.245 22 V C 2.587 178.708 176.094 0.046 0.000 1.045 22 V CA 2.169 64.480 62.300 0.018 0.000 1.024 22 V CB -0.776 31.045 31.823 -0.003 0.000 0.651 22 V HN 0.535 nan 8.190 nan 0.000 0.449 23 R N -0.427 120.107 120.500 0.056 0.000 2.120 23 R HA -0.113 4.228 4.340 0.001 0.000 0.234 23 R C 2.143 178.487 176.300 0.074 0.000 1.123 23 R CA 1.233 57.377 56.100 0.073 0.000 0.975 23 R CB -0.457 29.890 30.300 0.077 0.000 0.866 23 R HN 0.397 nan 8.270 nan 0.000 0.446 24 V N 0.606 120.559 119.914 0.065 0.000 2.453 24 V HA -0.148 3.973 4.120 0.001 0.000 0.247 24 V C 2.346 178.487 176.094 0.078 0.000 1.048 24 V CA 1.733 64.070 62.300 0.062 0.000 1.049 24 V CB -0.403 31.450 31.823 0.049 0.000 0.672 24 V HN 0.377 nan 8.190 nan 0.000 0.457 25 A N 0.188 123.065 122.820 0.096 0.000 1.902 25 A HA -0.111 4.210 4.320 0.001 0.000 0.217 25 A C 2.434 180.101 177.584 0.139 0.000 1.181 25 A CA 2.037 54.160 52.037 0.143 0.000 0.623 25 A CB -0.743 18.363 19.000 0.176 0.000 0.818 25 A HN 0.539 nan 8.150 nan 0.000 0.443 26 A N -0.837 122.050 122.820 0.112 0.000 1.851 26 A HA -0.124 4.197 4.320 0.001 0.000 0.216 26 A C 2.325 179.973 177.584 0.106 0.000 1.195 26 A CA 2.428 54.532 52.037 0.112 0.000 0.622 26 A CB -1.464 17.599 19.000 0.106 0.000 0.831 26 A HN 0.425 nan 8.150 nan 0.000 0.444 27 T N 0.007 114.616 114.554 0.092 0.000 2.759 27 T HA -0.106 4.244 4.350 0.001 0.000 0.269 27 T C 1.422 176.170 174.700 0.080 0.000 1.042 27 T CA 1.485 63.633 62.100 0.079 0.000 1.140 27 T CB -0.258 68.650 68.868 0.067 0.000 0.864 27 T HN 0.168 nan 8.240 nan 0.000 0.455 28 L N 0.867 122.138 121.223 0.079 0.000 2.599 28 L HA 0.279 4.619 4.340 0.001 0.000 0.230 28 L C 1.045 178.000 176.870 0.141 0.000 1.141 28 L CA 0.678 55.558 54.840 0.067 0.000 0.877 28 L CB -0.848 41.221 42.059 0.017 0.000 1.009 28 L HN 0.221 nan 8.230 nan 0.000 0.447 29 R N -2.203 118.394 120.500 0.161 0.000 3.627 29 R HA -0.197 4.144 4.340 0.001 0.000 0.281 29 R C 1.342 177.833 176.300 0.317 0.000 1.140 29 R CA 0.432 56.652 56.100 0.199 0.000 0.761 29 R CB -2.505 27.895 30.300 0.167 0.000 1.181 29 R HN 0.184 nan 8.270 nan 0.000 0.472 30 V N -0.329 119.715 119.914 0.217 0.000 2.324 30 V HA -0.365 3.756 4.120 0.001 0.000 0.250 30 V C 2.703 178.853 176.094 0.094 0.000 1.060 30 V CA 2.427 64.799 62.300 0.121 0.000 1.042 30 V CB -0.636 31.229 31.823 0.070 0.000 0.650 30 V HN 0.691 nan 8.190 nan 0.000 0.450 31 A N -0.186 122.747 122.820 0.187 0.000 1.933 31 A HA -0.241 4.079 4.320 0.001 0.000 0.218 31 A C 2.012 179.660 177.584 0.106 0.000 1.175 31 A CA 1.968 54.115 52.037 0.184 0.000 0.628 31 A CB -0.572 18.590 19.000 0.270 0.000 0.814 31 A HN 0.559 nan 8.150 nan 0.000 0.444 32 D N -0.740 119.706 120.400 0.078 0.000 2.117 32 D HA -0.115 4.526 4.640 0.001 0.000 0.198 32 D C 1.637 177.902 176.300 -0.058 0.000 0.982 32 D CA 1.568 55.556 54.000 -0.020 0.000 0.828 32 D CB -0.516 40.215 40.800 -0.115 0.000 0.967 32 D HN 0.687 nan 8.370 nan 0.000 0.464 33 H N 0.157 119.217 119.070 -0.017 0.000 2.457 33 H HA 0.071 4.628 4.556 0.001 0.000 0.294 33 H C 2.186 177.562 175.328 0.081 0.000 1.064 33 H CA 0.525 56.551 56.048 -0.036 0.000 1.330 33 H CB 0.050 29.701 29.762 -0.186 0.000 1.395 33 H HN 0.141 nan 8.280 nan 0.000 0.541 34 I N 0.065 120.709 120.570 0.122 0.000 2.162 34 I HA -0.216 3.955 4.170 0.001 0.000 0.238 34 I C 2.568 178.739 176.117 0.090 0.000 1.076 34 I CA 0.974 62.316 61.300 0.070 0.000 1.353 34 I CB -0.358 37.611 38.000 -0.050 0.000 1.063 34 I HN 0.315 nan 8.210 nan 0.000 0.408 35 A N 0.695 123.562 122.820 0.078 0.000 1.972 35 A HA -0.147 4.174 4.320 0.001 0.000 0.219 35 A C 2.457 180.082 177.584 0.068 0.000 1.169 35 A CA 1.766 53.845 52.037 0.070 0.000 0.635 35 A CB -0.708 18.332 19.000 0.068 0.000 0.810 35 A HN 0.467 nan 8.150 nan 0.000 0.446 36 A N -2.014 120.861 122.820 0.092 0.000 2.015 36 A HA 0.338 4.659 4.320 0.001 0.000 0.219 36 A C 1.872 179.509 177.584 0.089 0.000 1.163 36 A CA 1.905 54.005 52.037 0.104 0.000 0.646 36 A CB -0.532 18.552 19.000 0.139 0.000 0.806 36 A HN 1.700 nan 8.150 nan 0.000 0.448 37 G N -2.763 106.099 108.800 0.103 0.000 2.559 37 G HA2 -0.047 3.913 3.960 0.001 0.000 0.202 37 G HA3 -0.047 3.913 3.960 0.001 0.000 0.202 37 G C -0.302 174.514 174.900 -0.141 0.000 0.992 37 G CA 0.005 45.074 45.100 -0.050 0.000 0.764 37 G HN 0.573 nan 8.290 nan 0.000 0.525 38 H N 1.479 120.575 119.070 0.044 0.000 2.741 38 H HA 0.542 5.098 4.556 0.001 0.000 0.282 38 H C 1.277 176.624 175.328 0.033 0.000 1.122 38 H CA -0.669 55.404 56.048 0.041 0.000 1.293 38 H CB 0.820 30.616 29.762 0.057 0.000 1.415 38 H HN 0.091 nan 8.280 nan 0.000 0.472 39 R N 1.557 122.122 120.500 0.109 0.000 2.334 39 R HA 0.142 4.483 4.340 0.001 0.000 0.216 39 R C -0.142 176.259 176.300 0.168 0.000 0.905 39 R CA 0.021 56.188 56.100 0.112 0.000 1.064 39 R CB 0.208 30.546 30.300 0.064 0.000 1.046 39 R HN 0.340 nan 8.270 nan 0.000 0.508 40 T N 0.442 115.082 114.554 0.142 0.000 2.855 40 T HA 0.448 4.799 4.350 0.001 0.000 0.281 40 T C 1.165 175.942 174.700 0.127 0.000 1.007 40 T CA -0.060 62.135 62.100 0.158 0.000 1.009 40 T CB 2.267 71.187 68.868 0.086 0.000 0.983 40 T HN 0.083 nan 8.240 nan 0.000 0.455 41 A N 2.950 125.871 122.820 0.168 0.000 1.881 41 A HA -0.148 4.173 4.320 0.001 0.000 0.219 41 A C 2.523 180.110 177.584 0.006 0.000 1.215 41 A CA 2.545 54.611 52.037 0.049 0.000 0.648 41 A CB -1.280 17.780 19.000 0.100 0.000 0.832 41 A HN 1.000 nan 8.150 nan 0.000 0.455 42 A N -0.478 122.357 122.820 0.025 0.000 1.892 42 A HA -0.241 4.080 4.320 0.001 0.000 0.218 42 A C 1.930 179.515 177.584 0.002 0.000 1.188 42 A CA 1.957 53.993 52.037 -0.001 0.000 0.631 42 A CB -0.655 18.349 19.000 0.007 0.000 0.822 42 A HN 0.727 nan 8.150 nan 0.000 0.447 43 E N -0.719 119.504 120.200 0.038 0.000 2.006 43 E HA -0.136 4.214 4.350 0.001 0.000 0.192 43 E C 2.038 178.662 176.600 0.041 0.000 0.993 43 E CA 1.132 57.584 56.400 0.087 0.000 0.808 43 E CB -0.356 29.433 29.700 0.147 0.000 0.764 43 E HN 0.655 nan 8.360 nan 0.000 0.449 44 I N 1.015 121.586 120.570 0.003 0.000 2.335 44 I HA -0.289 3.882 4.170 0.001 0.000 0.251 44 I C 2.237 178.189 176.117 -0.274 0.000 1.129 44 I CA 1.167 62.376 61.300 -0.153 0.000 1.402 44 I CB 0.011 37.925 38.000 -0.142 0.000 1.069 44 I HN 0.076 nan 8.210 nan 0.000 0.424 45 A N -0.945 121.777 122.820 -0.164 0.000 1.898 45 A HA -0.173 4.148 4.320 0.001 0.000 0.214 45 A C 2.424 179.920 177.584 -0.147 0.000 1.183 45 A CA 1.635 53.580 52.037 -0.154 0.000 0.622 45 A CB -0.799 18.145 19.000 -0.094 0.000 0.824 45 A HN 0.453 nan 8.150 nan 0.000 0.444 46 S N -0.489 115.148 115.700 -0.105 0.000 2.423 46 S HA 0.065 4.536 4.470 0.001 0.000 0.231 46 S C 1.949 176.491 174.600 -0.096 0.000 1.014 46 S CA 1.236 59.392 58.200 -0.073 0.000 0.965 46 S CB -0.317 62.868 63.200 -0.024 0.000 0.785 46 S HN 0.728 nan 8.310 nan 0.000 0.495 47 A N -0.009 122.703 122.820 -0.180 0.000 2.123 47 A HA 0.560 4.881 4.320 0.001 0.000 0.214 47 A C 1.970 179.355 177.584 -0.331 0.000 1.152 47 A CA 1.099 52.993 52.037 -0.238 0.000 0.728 47 A CB -0.443 18.277 19.000 -0.467 0.000 0.814 47 A HN 0.629 nan 8.150 nan 0.000 0.464 48 A N -2.271 120.281 122.820 -0.446 0.000 2.288 48 A HA 0.465 4.785 4.320 0.001 0.000 0.216 48 A C 1.613 179.115 177.584 -0.138 0.000 1.199 48 A CA 1.051 52.864 52.037 -0.374 0.000 0.891 48 A CB -0.296 18.411 19.000 -0.489 0.000 0.923 48 A HN 1.739 nan 8.150 nan 0.000 0.500 49 G N -1.265 107.469 108.800 -0.109 0.000 2.137 49 G HA2 0.137 4.098 3.960 0.001 0.000 0.237 49 G HA3 0.137 4.098 3.960 0.001 0.000 0.237 49 G C 0.385 175.262 174.900 -0.038 0.000 1.002 49 G CA 0.464 45.533 45.100 -0.052 0.000 0.702 49 G HN 1.513 nan 8.290 nan 0.000 0.515 50 A N -0.463 122.324 122.820 -0.055 0.000 2.248 50 A HA 0.723 5.044 4.320 0.001 0.000 0.316 50 A C 0.338 177.932 177.584 0.017 0.000 1.101 50 A CA -0.294 51.736 52.037 -0.012 0.000 0.875 50 A CB 0.561 19.542 19.000 -0.031 0.000 1.207 50 A HN 0.880 nan 8.150 nan 0.000 0.504 51 H N 1.299 120.348 119.070 -0.036 0.000 2.934 51 H HA 0.365 4.922 4.556 0.001 0.000 0.273 51 H C 1.310 176.622 175.328 -0.026 0.000 1.121 51 H CA 0.278 56.311 56.048 -0.026 0.000 1.451 51 H CB 0.917 30.668 29.762 -0.018 0.000 1.469 51 H HN 0.722 nan 8.280 nan 0.000 0.476 52 A N 5.129 127.823 122.820 -0.210 0.000 1.893 52 A HA -0.326 3.995 4.320 0.001 0.000 0.222 52 A C 2.000 179.596 177.584 0.020 0.000 1.309 52 A CA 2.339 54.308 52.037 -0.113 0.000 0.681 52 A CB -0.427 18.474 19.000 -0.164 0.000 0.842 52 A HN 0.764 nan 8.150 nan 0.000 0.468 53 D N -0.820 119.623 120.400 0.072 0.000 2.144 53 D HA -0.029 4.612 4.640 0.001 0.000 0.200 53 D C 2.372 178.796 176.300 0.207 0.000 0.978 53 D CA 1.385 55.494 54.000 0.181 0.000 0.833 53 D CB -0.360 40.575 40.800 0.226 0.000 0.961 53 D HN 0.443 nan 8.370 nan 0.000 0.470 54 S N 0.508 116.410 115.700 0.336 0.000 2.356 54 S HA -0.122 4.349 4.470 0.001 0.000 0.223 54 S C 1.871 176.516 174.600 0.075 0.000 1.032 54 S CA 0.389 58.647 58.200 0.096 0.000 1.005 54 S CB -0.284 62.894 63.200 -0.036 0.000 0.867 54 S HN 0.175 nan 8.310 nan 0.000 0.449 55 L N 2.392 123.667 121.223 0.085 0.000 2.042 55 L HA -0.134 4.207 4.340 0.001 0.000 0.210 55 L C 1.899 178.769 176.870 -0.001 0.000 1.076 55 L CA 1.945 56.796 54.840 0.019 0.000 0.749 55 L CB -0.778 41.268 42.059 -0.022 0.000 0.893 55 L HN 0.161 nan 8.230 nan 0.000 0.432 56 D N -0.609 119.809 120.400 0.030 0.000 2.158 56 D HA -0.228 4.413 4.640 0.001 0.000 0.197 56 D C 2.260 178.614 176.300 0.090 0.000 0.995 56 D CA 1.481 55.516 54.000 0.059 0.000 0.846 56 D CB 0.029 40.892 40.800 0.106 0.000 0.941 56 D HN 0.351 nan 8.370 nan 0.000 0.456 57 R N -0.663 119.884 120.500 0.079 0.000 2.092 57 R HA -0.043 4.298 4.340 0.001 0.000 0.231 57 R C 2.237 178.595 176.300 0.097 0.000 1.119 57 R CA 0.806 56.956 56.100 0.082 0.000 0.970 57 R CB -0.341 29.989 30.300 0.051 0.000 0.864 57 R HN 0.234 nan 8.270 nan 0.000 0.440 58 L N 1.001 122.269 121.223 0.075 0.000 2.027 58 L HA -0.093 4.248 4.340 0.001 0.000 0.206 58 L C 1.885 178.843 176.870 0.147 0.000 1.074 58 L CA 1.604 56.506 54.840 0.102 0.000 0.745 58 L CB -0.348 41.751 42.059 0.067 0.000 0.898 58 L HN 0.107 nan 8.230 nan 0.000 0.433 59 L N -0.794 120.474 121.223 0.075 0.000 2.012 59 L HA -0.238 4.103 4.340 0.001 0.000 0.210 59 L C 2.788 179.794 176.870 0.226 0.000 1.073 59 L CA 1.409 56.292 54.840 0.071 0.000 0.748 59 L CB -0.605 41.174 42.059 -0.467 0.000 0.891 59 L HN 0.239 nan 8.230 nan 0.000 0.431 60 R N -0.389 120.253 120.500 0.236 0.000 2.103 60 R HA -0.251 4.090 4.340 0.001 0.000 0.242 60 R C 2.330 178.740 176.300 0.184 0.000 1.142 60 R CA 1.837 58.086 56.100 0.249 0.000 0.960 60 R CB -0.634 29.783 30.300 0.196 0.000 0.858 60 R HN 0.444 nan 8.270 nan 0.000 0.439 61 H N -0.601 118.522 119.070 0.087 0.000 2.395 61 H HA 0.063 4.620 4.556 0.001 0.000 0.299 61 H C 1.619 176.962 175.328 0.025 0.000 1.070 61 H CA 1.754 57.828 56.048 0.044 0.000 1.356 61 H CB -0.077 29.699 29.762 0.024 0.000 1.401 61 H HN 0.193 nan 8.280 nan 0.000 0.524 62 L N -0.445 120.742 121.223 -0.061 0.000 2.376 62 L HA -0.064 4.277 4.340 0.001 0.000 0.219 62 L C 2.176 178.961 176.870 -0.141 0.000 1.133 62 L CA 0.321 55.050 54.840 -0.185 0.000 0.816 62 L CB -0.014 41.961 42.059 -0.140 0.000 0.933 62 L HN 0.222 nan 8.230 nan 0.000 0.449 63 V N -0.020 119.929 119.914 0.059 0.000 2.323 63 V HA -0.207 3.914 4.120 0.001 0.000 0.244 63 V C 2.732 178.814 176.094 -0.020 0.000 1.041 63 V CA 1.689 64.059 62.300 0.118 0.000 1.025 63 V CB -0.659 31.300 31.823 0.226 0.000 0.656 63 V HN 0.458 nan 8.190 nan 0.000 0.451 64 A N -0.037 122.748 122.820 -0.059 0.000 1.940 64 A HA -0.163 4.158 4.320 0.001 0.000 0.219 64 A C 2.326 179.802 177.584 -0.180 0.000 1.176 64 A CA 2.079 54.055 52.037 -0.102 0.000 0.631 64 A CB -0.642 18.304 19.000 -0.090 0.000 0.814 64 A HN 0.368 nan 8.150 nan 0.000 0.446 65 V N -1.189 118.555 119.914 -0.283 0.000 2.515 65 V HA 0.153 4.274 4.120 0.001 0.000 0.250 65 V C 1.810 177.751 176.094 -0.255 0.000 1.058 65 V CA 1.460 63.585 62.300 -0.292 0.000 1.064 65 V CB -1.051 30.560 31.823 -0.353 0.000 0.675 65 V HN 1.247 nan 8.190 nan 0.000 0.461 66 G N -0.765 107.897 108.800 -0.230 0.000 2.151 66 G HA2 -0.162 3.799 3.960 0.001 0.000 0.156 66 G HA3 -0.162 3.799 3.960 0.001 0.000 0.156 66 G C 0.354 175.113 174.900 -0.236 0.000 1.017 66 G CA 0.226 45.186 45.100 -0.233 0.000 0.686 66 G HN 0.363 nan 8.290 nan 0.000 0.503 67 L N -1.516 119.547 121.223 -0.267 0.000 2.500 67 L HA 0.492 4.833 4.340 0.001 0.000 0.219 67 L C 0.830 177.555 176.870 -0.242 0.000 1.057 67 L CA 0.460 55.091 54.840 -0.349 0.000 0.854 67 L CB 0.042 41.701 42.059 -0.667 0.000 1.078 67 L HN 0.158 nan 8.230 nan 0.000 0.480 68 F N -0.257 119.724 119.950 0.052 0.000 2.661 68 F HA 0.534 5.062 4.527 0.001 0.000 0.347 68 F C 0.414 176.280 175.800 0.110 0.000 1.086 68 F CA -1.532 56.532 58.000 0.107 0.000 1.016 68 F CB 1.359 40.450 39.000 0.152 0.000 1.368 68 F HN -0.278 nan 8.300 nan 0.000 0.505 69 T N -0.981 113.797 114.554 0.372 0.000 2.916 69 T HA 0.679 5.030 4.350 0.001 0.000 0.298 69 T C -1.021 173.743 174.700 0.105 0.000 1.031 69 T CA -0.930 61.282 62.100 0.187 0.000 0.993 69 T CB 2.384 71.326 68.868 0.124 0.000 1.045 69 T HN 0.695 nan 8.240 nan 0.000 0.454 70 R N 1.511 121.992 120.500 -0.033 0.000 2.686 70 R HA 0.547 4.888 4.340 0.001 0.000 0.286 70 R C -1.373 174.819 176.300 -0.181 0.000 0.969 70 R CA -0.587 55.339 56.100 -0.291 0.000 0.898 70 R CB 1.517 31.542 30.300 -0.458 0.000 1.183 70 R HN 0.725 nan 8.270 nan 0.000 0.456 71 D N 0.715 120.993 120.400 -0.202 0.000 2.385 71 D HA 0.300 4.941 4.640 0.001 0.000 0.254 71 D C 0.040 176.261 176.300 -0.132 0.000 1.053 71 D CA -0.249 53.679 54.000 -0.120 0.000 0.992 71 D CB 1.248 41.996 40.800 -0.087 0.000 1.145 71 D HN 0.668 nan 8.370 nan 0.000 0.523 72 G N -0.219 108.532 108.800 -0.082 0.000 2.554 72 G HA2 0.242 4.202 3.960 0.001 0.000 0.238 72 G HA3 0.242 4.202 3.960 0.001 0.000 0.238 72 G C 0.283 175.139 174.900 -0.073 0.000 1.259 72 G CA 0.275 45.333 45.100 -0.069 0.000 0.843 72 G HN 0.404 nan 8.290 nan 0.000 0.582 73 Q N -0.982 118.781 119.800 -0.062 0.000 2.430 73 Q HA -0.165 4.176 4.340 0.001 0.000 0.226 73 Q C 1.441 177.403 176.000 -0.065 0.000 0.681 73 Q CA 2.049 57.823 55.803 -0.048 0.000 1.295 73 Q CB -1.630 27.085 28.738 -0.038 0.000 1.294 73 Q HN 2.516 nan 8.270 nan 0.000 0.805 74 G N -1.592 107.132 108.800 -0.126 0.000 2.162 74 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 74 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 74 G C 0.191 174.895 174.900 -0.328 0.000 0.976 74 G CA 0.258 45.242 45.100 -0.193 0.000 0.655 74 G HN 0.839 nan 8.290 nan 0.000 0.533 75 V N 0.264 120.027 119.914 -0.253 0.000 2.673 75 V HA 0.432 4.553 4.120 0.001 0.000 0.303 75 V C 0.422 176.304 176.094 -0.353 0.000 1.046 75 V CA 0.118 62.315 62.300 -0.172 0.000 1.126 75 V CB 0.325 32.094 31.823 -0.090 0.000 0.934 75 V HN 0.251 nan 8.190 nan 0.000 0.487 76 Y N 1.694 121.978 120.300 -0.027 0.000 2.524 76 Y HA 0.785 5.336 4.550 0.001 0.000 0.344 76 Y C 0.594 176.471 175.900 -0.039 0.000 1.012 76 Y CA -0.376 57.697 58.100 -0.045 0.000 1.068 76 Y CB 2.474 40.850 38.460 -0.140 0.000 1.249 76 Y HN 0.802 nan 8.280 nan 0.000 0.468 77 G N 1.546 110.443 108.800 0.163 0.000 2.660 77 G HA2 0.628 4.588 3.960 0.001 0.000 0.294 77 G HA3 0.628 4.588 3.960 0.001 0.000 0.294 77 G C -1.863 173.165 174.900 0.213 0.000 1.369 77 G CA -1.045 44.134 45.100 0.130 0.000 0.912 77 G HN 0.535 nan 8.290 nan 0.000 0.479 78 L N 1.297 122.645 121.223 0.210 0.000 2.350 78 L HA 0.454 4.795 4.340 0.001 0.000 0.275 78 L C 1.371 178.378 176.870 0.228 0.000 1.099 78 L CA -0.812 54.211 54.840 0.305 0.000 0.808 78 L CB 1.362 43.573 42.059 0.253 0.000 1.149 78 L HN 0.762 nan 8.230 nan 0.000 0.442 79 T N -2.139 112.557 114.554 0.236 0.000 2.814 79 T HA 0.134 4.485 4.350 0.001 0.000 0.284 79 T C 1.021 175.841 174.700 0.200 0.000 0.998 79 T CA -0.417 61.804 62.100 0.201 0.000 0.935 79 T CB 0.845 69.831 68.868 0.197 0.000 1.167 79 T HN 0.772 nan 8.240 nan 0.000 0.545 80 E N -0.134 120.196 120.200 0.217 0.000 2.204 80 E HA -0.109 4.242 4.350 0.001 0.000 0.195 80 E C 1.315 177.907 176.600 -0.012 0.000 0.990 80 E CA 1.117 57.569 56.400 0.087 0.000 0.821 80 E CB -0.554 29.159 29.700 0.021 0.000 0.750 80 E HN 0.619 nan 8.360 nan 0.000 0.477 81 F N 1.474 121.414 119.950 -0.016 0.000 2.179 81 F HA 0.245 4.773 4.527 0.001 0.000 0.292 81 F C 2.660 178.412 175.800 -0.080 0.000 1.089 81 F CA 0.886 58.850 58.000 -0.060 0.000 1.295 81 F CB -0.974 37.982 39.000 -0.073 0.000 1.041 81 F HN 0.141 nan 8.300 nan 0.000 0.487 82 G N 0.248 109.149 108.800 0.167 0.000 2.517 82 G HA2 -0.266 3.695 3.960 0.001 0.000 0.222 82 G HA3 -0.266 3.695 3.960 0.001 0.000 0.222 82 G C 1.632 176.594 174.900 0.102 0.000 1.109 82 G CA 1.042 46.206 45.100 0.107 0.000 0.746 82 G HN 0.217 nan 8.290 nan 0.000 0.576 83 E N 0.794 121.031 120.200 0.061 0.000 2.049 83 E HA -0.180 4.171 4.350 0.001 0.000 0.198 83 E C 2.632 179.151 176.600 -0.135 0.000 1.007 83 E CA 1.121 57.537 56.400 0.027 0.000 0.809 83 E CB -0.608 29.120 29.700 0.047 0.000 0.749 83 E HN 0.617 nan 8.360 nan 0.000 0.450 84 Q N -0.109 119.437 119.800 -0.423 0.000 2.376 84 Q HA -0.157 4.184 4.340 0.001 0.000 0.211 84 Q C 1.819 177.685 176.000 -0.224 0.000 0.986 84 Q CA 0.527 55.891 55.803 -0.731 0.000 0.886 84 Q CB -0.145 28.280 28.738 -0.523 0.000 0.927 84 Q HN 0.097 nan 8.270 nan 0.000 0.457 85 L N 0.238 121.424 121.223 -0.062 0.000 2.554 85 L HA 0.051 4.392 4.340 0.001 0.000 0.226 85 L C 0.723 177.649 176.870 0.094 0.000 1.137 85 L CA 0.641 55.507 54.840 0.044 0.000 0.863 85 L CB -0.228 41.886 42.059 0.091 0.000 0.985 85 L HN -0.073 nan 8.230 nan 0.000 0.451 86 R N -0.154 120.401 120.500 0.091 0.000 2.594 86 R HA -0.021 4.320 4.340 0.001 0.000 0.272 86 R C 1.370 177.744 176.300 0.123 0.000 1.074 86 R CA 0.339 56.507 56.100 0.115 0.000 1.105 86 R CB 0.213 30.591 30.300 0.130 0.000 1.008 86 R HN 0.101 nan 8.270 nan 0.000 0.472 87 D N 1.362 121.817 120.400 0.092 0.000 2.363 87 D HA -0.113 4.527 4.640 0.001 0.000 0.220 87 D C -0.168 176.180 176.300 0.079 0.000 0.994 87 D CA 1.067 55.117 54.000 0.083 0.000 0.890 87 D CB 0.361 41.190 40.800 0.049 0.000 0.906 87 D HN 0.708 nan 8.370 nan 0.000 0.530 88 D N -2.023 118.428 120.400 0.085 0.000 2.433 88 D HA -0.016 4.625 4.640 0.001 0.000 0.211 88 D C 0.738 177.084 176.300 0.076 0.000 1.114 88 D CA -0.432 53.604 54.000 0.060 0.000 0.837 88 D CB -0.393 40.429 40.800 0.036 0.000 0.984 88 D HN 0.099 nan 8.370 nan 0.000 0.505 89 H N 0.215 119.306 119.070 0.035 0.000 2.929 89 H HA 0.369 4.926 4.556 0.001 0.000 0.358 89 H C 1.631 176.978 175.328 0.031 0.000 1.111 89 H CA 0.678 56.746 56.048 0.034 0.000 1.409 89 H CB 1.241 31.030 29.762 0.045 0.000 1.373 89 H HN 0.032 nan 8.280 nan 0.000 0.610 90 A N 4.784 127.219 122.820 -0.641 0.000 1.873 90 A HA -0.266 4.055 4.320 0.001 0.000 0.218 90 A C 2.563 180.101 177.584 -0.077 0.000 1.193 90 A CA 2.384 54.217 52.037 -0.341 0.000 0.629 90 A CB -1.615 17.144 19.000 -0.401 0.000 0.826 90 A HN 0.924 nan 8.150 nan 0.000 0.447 91 A N -1.717 121.156 122.820 0.089 0.000 1.917 91 A HA 0.213 4.533 4.320 0.001 0.000 0.219 91 A C 2.294 180.077 177.584 0.332 0.000 1.182 91 A CA 2.159 54.352 52.037 0.261 0.000 0.633 91 A CB -1.411 17.803 19.000 0.357 0.000 0.819 91 A HN 2.267 nan 8.150 nan 0.000 0.448 92 G N -1.360 107.635 108.800 0.326 0.000 2.198 92 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 92 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 92 G C 0.666 175.847 174.900 0.467 0.000 1.042 92 G CA 0.870 46.177 45.100 0.345 0.000 0.791 92 G HN 0.605 nan 8.290 nan 0.000 0.502 93 K N -0.567 120.027 120.400 0.324 0.000 2.044 93 K HA 0.083 4.404 4.320 0.001 0.000 0.204 93 K C 2.483 179.261 176.600 0.297 0.000 1.049 93 K CA 0.665 57.118 56.287 0.276 0.000 0.945 93 K CB -0.086 32.481 32.500 0.113 0.000 0.724 93 K HN 0.298 nan 8.250 nan 0.000 0.440 94 R N 2.293 122.918 120.500 0.208 0.000 2.165 94 R HA -0.256 4.085 4.340 0.001 0.000 0.254 94 R C 2.083 178.493 176.300 0.183 0.000 1.153 94 R CA 2.440 58.642 56.100 0.170 0.000 0.971 94 R CB -0.203 30.178 30.300 0.135 0.000 0.878 94 R HN 0.280 nan 8.270 nan 0.000 0.449 95 K N -1.736 118.783 120.400 0.198 0.000 2.288 95 K HA -0.129 4.192 4.320 0.001 0.000 0.201 95 K C 1.652 178.316 176.600 0.106 0.000 1.048 95 K CA 1.365 57.720 56.287 0.114 0.000 0.956 95 K CB -0.307 32.218 32.500 0.041 0.000 0.746 95 K HN 0.236 nan 8.250 nan 0.000 0.461 96 W N 1.481 122.844 121.300 0.106 0.000 2.584 96 W HA 0.170 4.831 4.660 0.001 0.000 0.264 96 W C 1.649 178.228 176.519 0.100 0.000 1.264 96 W CA 0.322 57.727 57.345 0.100 0.000 1.306 96 W CB 0.059 29.555 29.460 0.060 0.000 1.110 96 W HN -0.055 nan 8.180 nan 0.000 0.606 97 L N -0.978 120.423 121.223 0.296 0.000 2.298 97 L HA 0.023 4.364 4.340 0.001 0.000 0.209 97 L C 1.026 177.990 176.870 0.157 0.000 1.084 97 L CA 0.206 55.168 54.840 0.203 0.000 0.816 97 L CB -0.717 41.436 42.059 0.156 0.000 0.967 97 L HN -0.251 nan 8.230 nan 0.000 0.460 98 D N 1.266 121.749 120.400 0.139 0.000 2.586 98 D HA -0.121 4.520 4.640 0.001 0.000 0.234 98 D C 0.936 177.296 176.300 0.100 0.000 1.132 98 D CA 0.497 54.560 54.000 0.105 0.000 0.860 98 D CB 1.002 41.852 40.800 0.085 0.000 1.159 98 D HN 0.118 nan 8.370 nan 0.000 0.490 99 M N 3.366 123.018 119.600 0.087 0.000 2.722 99 M HA -0.069 4.412 4.480 0.001 0.000 0.238 99 M C 0.987 177.325 176.300 0.063 0.000 1.098 99 M CA 0.322 55.672 55.300 0.083 0.000 1.062 99 M CB 0.033 32.677 32.600 0.073 0.000 1.573 99 M HN 0.291 nan 8.290 nan 0.000 0.531 100 N N -0.385 118.348 118.700 0.055 0.000 2.294 100 N HA 0.039 4.780 4.740 0.001 0.000 0.186 100 N C 0.549 176.079 175.510 0.033 0.000 1.107 100 N CA 0.202 53.272 53.050 0.034 0.000 0.884 100 N CB 0.426 38.930 38.487 0.029 0.000 1.030 100 N HN 0.272 nan 8.380 nan 0.000 0.482 101 S N 0.249 115.979 115.700 0.050 0.000 2.603 101 S HA 0.475 4.946 4.470 0.001 0.000 0.268 101 S C 1.468 176.128 174.600 0.101 0.000 1.317 101 S CA -0.251 57.979 58.200 0.049 0.000 1.012 101 S CB 1.855 65.062 63.200 0.013 0.000 0.926 101 S HN 0.183 nan 8.310 nan 0.000 0.539 102 A N 1.694 124.600 122.820 0.143 0.000 1.940 102 A HA -0.026 4.295 4.320 0.001 0.000 0.219 102 A C 2.000 179.824 177.584 0.400 0.000 1.176 102 A CA 1.813 53.999 52.037 0.248 0.000 0.631 102 A CB -1.112 18.084 19.000 0.326 0.000 0.814 102 A HN 0.806 nan 8.150 nan 0.000 0.446 103 V N -0.773 119.341 119.914 0.334 0.000 2.535 103 V HA -0.027 4.093 4.120 0.001 0.000 0.246 103 V C 2.732 179.025 176.094 0.332 0.000 1.045 103 V CA 1.499 64.029 62.300 0.383 0.000 1.058 103 V CB -1.085 30.957 31.823 0.365 0.000 0.689 103 V HN 0.585 nan 8.190 nan 0.000 0.461 104 G N -0.070 108.875 108.800 0.242 0.000 2.471 104 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 104 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 104 G C 1.707 176.715 174.900 0.179 0.000 1.125 104 G CA 0.820 46.045 45.100 0.209 0.000 0.775 104 G HN 0.436 nan 8.290 nan 0.000 0.548 105 R N 0.196 120.795 120.500 0.166 0.000 2.105 105 R HA 0.097 4.437 4.340 0.001 0.000 0.214 105 R C 2.627 179.030 176.300 0.172 0.000 1.091 105 R CA 1.178 57.356 56.100 0.131 0.000 1.007 105 R CB -0.702 29.615 30.300 0.028 0.000 0.912 105 R HN 0.199 nan 8.270 nan 0.000 0.450 106 G N 0.834 109.764 108.800 0.218 0.000 2.432 106 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 106 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 106 G C 0.790 175.592 174.900 -0.164 0.000 1.135 106 G CA 0.874 46.034 45.100 0.099 0.000 0.767 106 G HN 0.332 nan 8.290 nan 0.000 0.550 107 D N 0.319 120.794 120.400 0.126 0.000 2.219 107 D HA -0.015 4.626 4.640 0.001 0.000 0.205 107 D C 2.479 178.875 176.300 0.160 0.000 0.970 107 D CA 0.206 54.323 54.000 0.195 0.000 0.851 107 D CB -0.132 40.890 40.800 0.370 0.000 0.943 107 D HN 0.284 nan 8.370 nan 0.000 0.488 108 L N -0.122 121.164 121.223 0.104 0.000 2.450 108 L HA -0.006 4.335 4.340 0.001 0.000 0.224 108 L C 2.210 179.038 176.870 -0.071 0.000 1.149 108 L CA 0.691 55.565 54.840 0.056 0.000 0.816 108 L CB -0.466 41.624 42.059 0.052 0.000 0.932 108 L HN 0.076 nan 8.230 nan 0.000 0.449 109 G N -0.823 107.870 108.800 -0.179 0.000 2.598 109 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 109 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 109 G C 1.366 176.128 174.900 -0.230 0.000 1.131 109 G CA -0.071 44.830 45.100 -0.333 0.000 0.785 109 G HN 0.270 nan 8.290 nan 0.000 0.539 110 F N -0.011 119.881 119.950 -0.097 0.000 2.269 110 F HA -0.066 4.463 4.527 0.002 0.000 0.301 110 F C 2.588 178.351 175.800 -0.062 0.000 1.082 110 F CA 0.347 58.314 58.000 -0.054 0.000 1.360 110 F CB 0.137 39.126 39.000 -0.018 0.000 1.041 110 F HN 0.079 nan 8.300 nan 0.000 0.512 111 V N 0.120 120.089 119.914 0.091 0.000 2.828 111 V HA -0.205 3.916 4.120 0.001 0.000 0.260 111 V C 1.335 177.422 176.094 -0.011 0.000 1.101 111 V CA 1.697 64.009 62.300 0.019 0.000 1.123 111 V CB -0.317 31.483 31.823 -0.039 0.000 0.704 111 V HN 0.223 nan 8.190 nan 0.000 0.493 112 E N -0.631 119.549 120.200 -0.034 0.000 2.496 112 E HA 0.152 4.503 4.350 0.001 0.000 0.200 112 E C 1.719 178.343 176.600 0.040 0.000 1.016 112 E CA -0.240 56.145 56.400 -0.026 0.000 0.962 112 E CB 0.436 30.081 29.700 -0.093 0.000 1.071 112 E HN 0.499 nan 8.360 nan 0.000 0.457 113 L N 0.934 122.202 121.223 0.073 0.000 2.013 113 L HA -0.275 4.065 4.340 0.001 0.000 0.212 113 L C 2.209 179.120 176.870 0.068 0.000 1.073 113 L CA 1.781 56.683 54.840 0.103 0.000 0.753 113 L CB -0.364 41.798 42.059 0.171 0.000 0.890 113 L HN 0.165 nan 8.230 nan 0.000 0.432 114 A N -0.723 122.132 122.820 0.059 0.000 1.971 114 A HA -0.373 3.947 4.320 0.001 0.000 0.222 114 A C 2.002 179.615 177.584 0.048 0.000 1.182 114 A CA 2.355 54.418 52.037 0.044 0.000 0.649 114 A CB -1.040 17.982 19.000 0.038 0.000 0.818 114 A HN 0.749 nan 8.150 nan 0.000 0.458 115 H N -0.408 118.656 119.070 -0.010 0.000 2.357 115 H HA -0.021 4.536 4.556 0.001 0.000 0.301 115 H C 2.282 177.608 175.328 -0.003 0.000 1.082 115 H CA 1.965 58.005 56.048 -0.013 0.000 1.342 115 H CB -0.244 29.501 29.762 -0.029 0.000 1.389 115 H HN 0.374 nan 8.280 nan 0.000 0.511 116 S N -0.028 115.572 115.700 -0.166 0.000 2.345 116 S HA -0.103 4.368 4.470 0.001 0.000 0.220 116 S C 2.093 176.613 174.600 -0.134 0.000 1.031 116 S CA 1.209 59.297 58.200 -0.187 0.000 0.996 116 S CB -0.362 62.809 63.200 -0.048 0.000 0.882 116 S HN 0.639 nan 8.310 nan 0.000 0.445 117 I N 0.530 121.064 120.570 -0.060 0.000 3.176 117 I HA 0.101 4.272 4.170 0.001 0.000 0.275 117 I C 1.839 177.926 176.117 -0.050 0.000 1.298 117 I CA 1.207 62.487 61.300 -0.033 0.000 1.445 117 I CB -0.132 37.868 38.000 0.000 0.000 1.075 117 I HN 0.032 nan 8.210 nan 0.000 0.482 118 R N 0.409 120.858 120.500 -0.086 0.000 2.156 118 R HA 0.010 4.351 4.340 0.001 0.000 0.207 118 R C 1.843 178.085 176.300 -0.098 0.000 1.040 118 R CA 1.497 57.555 56.100 -0.071 0.000 1.013 118 R CB 0.006 30.279 30.300 -0.046 0.000 0.931 118 R HN 0.618 nan 8.270 nan 0.000 0.465 119 T N -5.199 109.240 114.554 -0.192 0.000 2.958 119 T HA 0.238 4.589 4.350 0.001 0.000 0.256 119 T C 1.168 175.799 174.700 -0.115 0.000 0.983 119 T CA 0.624 62.627 62.100 -0.163 0.000 0.924 119 T CB 1.112 69.829 68.868 -0.252 0.000 1.136 119 T HN 0.306 nan 8.240 nan 0.000 0.506 120 G N 1.149 109.877 108.800 -0.121 0.000 2.176 120 G HA2 -0.211 3.749 3.960 0.001 0.000 0.253 120 G HA3 -0.211 3.749 3.960 0.001 0.000 0.253 120 G C 0.035 174.913 174.900 -0.037 0.000 0.979 120 G CA 0.151 45.220 45.100 -0.051 0.000 0.641 120 G HN 0.667 nan 8.290 nan 0.000 0.530 121 Q N 0.805 120.550 119.800 -0.092 0.000 2.249 121 Q HA 0.469 4.810 4.340 0.001 0.000 0.226 121 Q C -2.074 173.933 176.000 0.013 0.000 0.983 121 Q CA -1.617 54.182 55.803 -0.006 0.000 0.930 121 Q CB 1.190 29.961 28.738 0.055 0.000 1.193 121 Q HN 0.339 nan 8.270 nan 0.000 0.508 122 P HA 0.090 nan 4.420 nan 0.000 0.274 122 P C -0.764 176.597 177.300 0.101 0.000 1.237 122 P CA 0.154 63.285 63.100 0.052 0.000 0.793 122 P CB 0.824 32.555 31.700 0.052 0.000 0.977 123 A N 1.415 124.249 122.820 0.024 0.000 2.085 123 A HA -0.043 4.278 4.320 0.001 0.000 0.208 123 A C 2.031 179.573 177.584 -0.070 0.000 1.191 123 A CA 0.198 52.251 52.037 0.027 0.000 0.799 123 A CB -1.361 17.617 19.000 -0.036 0.000 0.877 123 A HN 0.544 nan 8.150 nan 0.000 0.473 124 Y N 1.952 122.105 120.300 -0.245 0.000 2.114 124 Y HA -0.190 4.361 4.550 0.001 0.000 0.282 124 Y C -0.837 175.008 175.900 -0.091 0.000 1.165 124 Y CA 2.857 60.818 58.100 -0.232 0.000 1.148 124 Y CB -1.087 37.167 38.460 -0.342 0.000 0.972 124 Y HN 0.284 nan 8.280 nan 0.000 0.504 125 P HA -0.205 nan 4.420 nan 0.000 0.215 125 P C 1.969 179.230 177.300 -0.065 0.000 1.157 125 P CA 2.262 65.419 63.100 0.095 0.000 0.868 125 P CB -0.094 31.664 31.700 0.097 0.000 0.788 126 V N 0.570 120.407 119.914 -0.128 0.000 2.317 126 V HA -0.291 3.830 4.120 0.001 0.000 0.251 126 V C 2.645 178.580 176.094 -0.265 0.000 1.065 126 V CA 2.524 64.692 62.300 -0.219 0.000 1.049 126 V CB -1.163 30.498 31.823 -0.270 0.000 0.651 126 V HN 0.191 nan 8.190 nan 0.000 0.450 127 R N -1.114 119.150 120.500 -0.393 0.000 2.173 127 R HA -0.030 4.311 4.340 0.001 0.000 0.208 127 R C 1.673 177.545 176.300 -0.713 0.000 1.035 127 R CA 1.258 56.993 56.100 -0.607 0.000 1.004 127 R CB -0.144 29.640 30.300 -0.860 0.000 0.917 127 R HN 0.543 nan 8.270 nan 0.000 0.462 128 Y N -0.127 119.981 120.300 -0.319 0.000 2.557 128 Y HA 0.381 4.931 4.550 0.001 0.000 0.247 128 Y C 0.933 176.766 175.900 -0.112 0.000 1.164 128 Y CA -0.228 57.717 58.100 -0.258 0.000 1.218 128 Y CB 1.445 39.647 38.460 -0.431 0.000 1.210 128 Y HN 0.306 nan 8.280 nan 0.000 0.529 129 G N 1.825 110.627 108.800 0.004 0.000 2.356 129 G HA2 -0.233 3.728 3.960 0.001 0.000 0.296 129 G HA3 -0.233 3.728 3.960 0.001 0.000 0.296 129 G C 0.112 175.056 174.900 0.074 0.000 1.022 129 G CA 1.284 46.397 45.100 0.021 0.000 0.961 129 G HN 0.484 nan 8.290 nan 0.000 0.510 130 T N -2.164 112.468 114.554 0.130 0.000 2.669 130 T HA 0.573 4.924 4.350 0.001 0.000 0.305 130 T C 0.273 175.112 174.700 0.231 0.000 1.838 130 T CA 0.852 63.044 62.100 0.152 0.000 0.978 130 T CB 0.413 69.360 68.868 0.131 0.000 1.851 130 T HN 1.637 nan 8.240 nan 0.000 0.503 131 S N 0.999 116.800 115.700 0.169 0.000 2.645 131 S HA 0.517 4.988 4.470 0.001 0.000 0.266 131 S C 1.063 175.649 174.600 -0.024 0.000 1.258 131 S CA -0.465 57.810 58.200 0.125 0.000 0.990 131 S CB 0.570 63.858 63.200 0.147 0.000 0.967 131 S HN 0.651 nan 8.310 nan 0.000 0.556 132 F N 0.467 120.071 119.950 -0.577 0.000 2.075 132 F HA 0.063 4.591 4.527 0.001 0.000 0.297 132 F C 1.753 177.233 175.800 -0.533 0.000 1.113 132 F CA 0.913 58.300 58.000 -1.022 0.000 1.218 132 F CB -0.617 37.581 39.000 -1.337 0.000 0.984 132 F HN 0.735 nan 8.300 nan 0.000 0.472 133 W N 0.664 121.932 121.300 -0.054 0.000 2.358 133 W HA -0.132 4.529 4.660 0.001 0.000 0.303 133 W C 2.467 178.929 176.519 -0.096 0.000 1.208 133 W CA 1.008 58.297 57.345 -0.094 0.000 1.274 133 W CB -0.663 28.843 29.460 0.076 0.000 1.138 133 W HN 0.012 nan 8.180 nan 0.000 0.515 134 E N 0.445 120.749 120.200 0.174 0.000 2.070 134 E HA -0.265 4.086 4.350 0.001 0.000 0.197 134 E C 1.597 178.210 176.600 0.023 0.000 1.004 134 E CA 1.849 58.312 56.400 0.104 0.000 0.805 134 E CB -0.296 29.467 29.700 0.105 0.000 0.744 134 E HN 0.149 nan 8.360 nan 0.000 0.451 135 D N 0.275 120.648 120.400 -0.044 0.000 2.092 135 D HA -0.148 4.493 4.640 0.001 0.000 0.193 135 D C 1.923 178.133 176.300 -0.150 0.000 0.994 135 D CA 0.918 54.858 54.000 -0.100 0.000 0.828 135 D CB -0.115 40.601 40.800 -0.139 0.000 0.963 135 D HN 0.088 nan 8.370 nan 0.000 0.450 136 L N -0.286 120.787 121.223 -0.250 0.000 2.131 136 L HA -0.050 4.291 4.340 0.001 0.000 0.210 136 L C 2.471 179.315 176.870 -0.043 0.000 1.092 136 L CA 1.217 55.946 54.840 -0.184 0.000 0.759 136 L CB -0.746 41.184 42.059 -0.216 0.000 0.903 136 L HN 0.125 nan 8.230 nan 0.000 0.435 137 G N -0.222 108.578 108.800 0.001 0.000 2.422 137 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 137 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 137 G C 1.684 176.587 174.900 0.006 0.000 1.140 137 G CA 0.962 46.076 45.100 0.023 0.000 0.775 137 G HN 0.512 nan 8.290 nan 0.000 0.545 138 S N -1.404 114.293 115.700 -0.005 0.000 2.575 138 S HA 0.138 4.609 4.470 0.001 0.000 0.215 138 S C 0.369 174.959 174.600 -0.016 0.000 0.966 138 S CA 0.114 58.310 58.200 -0.006 0.000 0.911 138 S CB 0.440 63.639 63.200 -0.001 0.000 0.780 138 S HN 0.166 nan 8.310 nan 0.000 0.514 139 D N 2.139 122.521 120.400 -0.030 0.000 2.378 139 D HA 0.275 4.916 4.640 0.001 0.000 0.265 139 D C -2.022 174.263 176.300 -0.025 0.000 1.229 139 D CA -1.917 52.063 54.000 -0.033 0.000 0.914 139 D CB 2.060 42.826 40.800 -0.056 0.000 1.140 139 D HN 0.043 nan 8.370 nan 0.000 0.516 140 P HA -0.139 nan 4.420 nan 0.000 0.218 140 P C 1.568 178.869 177.300 0.002 0.000 1.148 140 P CA 0.521 63.621 63.100 -0.000 0.000 0.822 140 P CB 0.686 32.387 31.700 0.001 0.000 0.784 141 V N 0.214 120.126 119.914 -0.004 0.000 2.453 141 V HA -0.175 3.946 4.120 0.001 0.000 0.247 141 V C 2.798 178.891 176.094 -0.000 0.000 1.048 141 V CA 1.171 63.470 62.300 -0.002 0.000 1.049 141 V CB -1.070 30.750 31.823 -0.005 0.000 0.672 141 V HN 0.044 nan 8.190 nan 0.000 0.457 142 L N -0.205 121.008 121.223 -0.016 0.000 1.994 142 L HA -0.189 4.152 4.340 0.001 0.000 0.208 142 L C 2.752 179.627 176.870 0.008 0.000 1.071 142 L CA 2.147 56.971 54.840 -0.027 0.000 0.745 142 L CB -0.489 41.519 42.059 -0.085 0.000 0.892 142 L HN 0.440 nan 8.230 nan 0.000 0.431 143 S N -0.614 115.089 115.700 0.004 0.000 2.387 143 S HA -0.244 4.226 4.470 0.001 0.000 0.230 143 S C 2.040 176.712 174.600 0.120 0.000 1.035 143 S CA 1.406 59.652 58.200 0.077 0.000 1.014 143 S CB -0.148 63.088 63.200 0.059 0.000 0.836 143 S HN 0.531 nan 8.310 nan 0.000 0.466 144 A N 1.287 124.143 122.820 0.059 0.000 1.883 144 A HA -0.110 4.211 4.320 0.001 0.000 0.217 144 A C 2.479 180.084 177.584 0.035 0.000 1.186 144 A CA 2.506 54.566 52.037 0.039 0.000 0.624 144 A CB -1.410 17.599 19.000 0.014 0.000 0.822 144 A HN 0.861 nan 8.150 nan 0.000 0.444 145 S N -1.215 114.508 115.700 0.038 0.000 2.382 145 S HA -0.192 4.279 4.470 0.001 0.000 0.228 145 S C 1.832 176.451 174.600 0.032 0.000 1.027 145 S CA 1.524 59.733 58.200 0.015 0.000 0.991 145 S CB -0.741 62.470 63.200 0.017 0.000 0.823 145 S HN 0.514 nan 8.310 nan 0.000 0.469 146 F N 3.477 123.417 119.950 -0.016 0.000 2.134 146 F HA -0.047 4.481 4.527 0.002 0.000 0.299 146 F C 1.746 177.575 175.800 0.049 0.000 1.097 146 F CA 1.635 59.656 58.000 0.035 0.000 1.264 146 F CB -0.720 38.357 39.000 0.129 0.000 1.001 146 F HN 0.115 nan 8.300 nan 0.000 0.479 147 D N -0.318 120.064 120.400 -0.029 0.000 2.123 147 D HA -0.199 4.442 4.640 0.001 0.000 0.196 147 D C 2.416 178.635 176.300 -0.135 0.000 0.992 147 D CA 2.369 56.314 54.000 -0.093 0.000 0.833 147 D CB -1.041 39.758 40.800 -0.003 0.000 0.954 147 D HN 0.453 nan 8.370 nan 0.000 0.455 148 T N -1.000 113.489 114.554 -0.108 0.000 2.904 148 T HA -0.088 4.263 4.350 0.001 0.000 0.267 148 T C 2.031 176.656 174.700 -0.124 0.000 1.059 148 T CA 0.349 62.391 62.100 -0.097 0.000 1.137 148 T CB -0.357 68.464 68.868 -0.078 0.000 0.879 148 T HN -0.052 nan 8.240 nan 0.000 0.467 149 L N 0.483 121.548 121.223 -0.264 0.000 2.027 149 L HA 0.156 4.497 4.340 0.001 0.000 0.206 149 L C 2.683 179.445 176.870 -0.181 0.000 1.074 149 L CA 1.576 56.139 54.840 -0.461 0.000 0.745 149 L CB -0.902 40.642 42.059 -0.858 0.000 0.898 149 L HN 0.232 nan 8.230 nan 0.000 0.433 150 M N -1.713 117.736 119.600 -0.252 0.000 2.213 150 M HA -0.142 4.339 4.480 0.001 0.000 0.263 150 M C 2.520 178.887 176.300 0.113 0.000 1.062 150 M CA 1.236 56.566 55.300 0.051 0.000 1.105 150 M CB -1.403 31.107 32.600 -0.151 0.000 1.385 150 M HN 0.280 nan 8.290 nan 0.000 0.417 151 S N -0.551 115.153 115.700 0.006 0.000 2.382 151 S HA -0.199 4.272 4.470 0.001 0.000 0.228 151 S C 1.983 176.630 174.600 0.078 0.000 1.027 151 S CA 1.381 59.583 58.200 0.003 0.000 0.991 151 S CB -0.340 62.846 63.200 -0.023 0.000 0.823 151 S HN 0.502 nan 8.310 nan 0.000 0.469 152 H N 0.994 120.092 119.070 0.047 0.000 2.389 152 H HA -0.100 4.457 4.556 0.001 0.000 0.299 152 H C 1.917 177.342 175.328 0.161 0.000 1.081 152 H CA 2.340 58.470 56.048 0.138 0.000 1.345 152 H CB -0.936 28.991 29.762 0.274 0.000 1.393 152 H HN 0.818 nan 8.280 nan 0.000 0.520 153 H N -0.205 119.015 119.070 0.249 0.000 2.491 153 H HA -0.001 4.556 4.556 0.001 0.000 0.290 153 H C 2.237 177.532 175.328 -0.055 0.000 1.050 153 H CA 1.287 57.364 56.048 0.047 0.000 1.309 153 H CB -0.690 29.123 29.762 0.085 0.000 1.392 153 H HN 0.321 nan 8.280 nan 0.000 0.554 154 L N 0.448 121.341 121.223 -0.550 0.000 2.017 154 L HA -0.150 4.191 4.340 0.001 0.000 0.208 154 L C 2.494 179.319 176.870 -0.075 0.000 1.073 154 L CA 1.977 56.593 54.840 -0.374 0.000 0.745 154 L CB -0.392 41.611 42.059 -0.094 0.000 0.894 154 L HN 0.471 nan 8.230 nan 0.000 0.432 155 E N 0.192 120.407 120.200 0.025 0.000 2.047 155 E HA -0.207 4.144 4.350 0.001 0.000 0.191 155 E C 2.316 178.978 176.600 0.104 0.000 0.987 155 E CA 1.074 57.529 56.400 0.092 0.000 0.799 155 E CB -0.236 29.536 29.700 0.120 0.000 0.752 155 E HN 0.441 nan 8.360 nan 0.000 0.449 156 L N 1.281 122.553 121.223 0.081 0.000 2.046 156 L HA -0.205 4.136 4.340 0.001 0.000 0.208 156 L C 1.870 178.783 176.870 0.072 0.000 1.077 156 L CA 1.145 55.996 54.840 0.018 0.000 0.747 156 L CB -0.360 41.619 42.059 -0.133 0.000 0.896 156 L HN 0.090 nan 8.230 nan 0.000 0.432 157 D N -1.499 118.926 120.400 0.041 0.000 2.369 157 D HA -0.069 4.571 4.640 0.001 0.000 0.231 157 D C 1.663 178.080 176.300 0.195 0.000 0.967 157 D CA 0.920 54.997 54.000 0.128 0.000 0.905 157 D CB -0.148 40.623 40.800 -0.049 0.000 1.044 157 D HN 0.234 nan 8.370 nan 0.000 0.487 158 Y N 1.826 122.241 120.300 0.191 0.000 2.465 158 Y HA 0.153 4.704 4.550 0.001 0.000 0.311 158 Y C 0.475 176.445 175.900 0.116 0.000 1.204 158 Y CA -0.544 57.639 58.100 0.138 0.000 1.272 158 Y CB -1.355 37.148 38.460 0.071 0.000 1.083 158 Y HN -0.267 nan 8.280 nan 0.000 0.508 159 T N 0.802 115.514 114.554 0.263 0.000 2.709 159 T HA 0.213 4.564 4.350 0.001 0.000 0.269 159 T C 1.456 176.247 174.700 0.152 0.000 1.008 159 T CA 1.160 63.372 62.100 0.187 0.000 1.194 159 T CB -0.140 68.841 68.868 0.188 0.000 0.986 159 T HN 0.756 nan 8.240 nan 0.000 0.508 160 G N 3.192 112.065 108.800 0.122 0.000 2.162 160 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 160 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 160 G C 0.828 175.808 174.900 0.133 0.000 0.976 160 G CA 0.264 45.426 45.100 0.104 0.000 0.655 160 G HN 0.833 nan 8.290 nan 0.000 0.533 161 I N 0.392 121.058 120.570 0.159 0.000 2.623 161 I HA -0.054 4.116 4.170 0.001 0.000 0.261 161 I C 2.740 179.024 176.117 0.278 0.000 1.204 161 I CA 1.978 63.399 61.300 0.202 0.000 1.444 161 I CB -0.217 37.866 38.000 0.138 0.000 1.094 161 I HN 0.442 nan 8.210 nan 0.000 0.451 162 A N 0.810 123.731 122.820 0.168 0.000 1.873 162 A HA -0.254 4.067 4.320 0.001 0.000 0.218 162 A C 2.416 180.254 177.584 0.424 0.000 1.193 162 A CA 2.210 54.368 52.037 0.202 0.000 0.629 162 A CB -1.002 18.038 19.000 0.066 0.000 0.826 162 A HN 0.584 nan 8.150 nan 0.000 0.447 163 A N -1.228 121.750 122.820 0.263 0.000 2.030 163 A HA 0.073 4.394 4.320 0.001 0.000 0.215 163 A C 1.805 179.501 177.584 0.188 0.000 1.164 163 A CA 0.972 53.142 52.037 0.221 0.000 0.697 163 A CB -0.180 18.890 19.000 0.117 0.000 0.827 163 A HN 0.330 nan 8.150 nan 0.000 0.457 164 K N -1.359 119.156 120.400 0.193 0.000 2.442 164 K HA -0.122 4.199 4.320 0.001 0.000 0.200 164 K C -0.220 176.410 176.600 0.049 0.000 1.045 164 K CA 0.854 57.220 56.287 0.131 0.000 0.937 164 K CB -0.524 32.070 32.500 0.157 0.000 0.757 164 K HN 0.628 nan 8.250 nan 0.000 0.474 165 Y N -0.419 119.819 120.300 -0.103 0.000 2.571 165 Y HA 0.176 4.727 4.550 0.001 0.000 0.341 165 Y C -1.351 174.290 175.900 -0.430 0.000 1.076 165 Y CA -1.924 55.895 58.100 -0.469 0.000 1.029 165 Y CB 1.775 39.721 38.460 -0.856 0.000 1.308 165 Y HN -0.178 nan 8.280 nan 0.000 0.461 166 D N 3.550 123.343 120.400 -1.013 0.000 2.508 166 D HA 0.092 4.733 4.640 0.001 0.000 0.224 166 D C -0.119 175.922 176.300 -0.430 0.000 1.171 166 D CA 0.143 53.802 54.000 -0.569 0.000 1.006 166 D CB -0.095 40.383 40.800 -0.536 0.000 1.073 166 D HN 0.581 nan 8.370 nan 0.000 0.513 167 W N 2.886 124.101 121.300 -0.143 0.000 2.418 167 W HA -0.014 4.646 4.660 0.001 0.000 0.319 167 W C 2.550 178.865 176.519 -0.341 0.000 1.183 167 W CA 0.851 58.061 57.345 -0.225 0.000 1.327 167 W CB -0.710 28.489 29.460 -0.434 0.000 1.163 167 W HN 0.452 nan 8.180 nan 0.000 0.479 168 A N 0.893 123.485 122.820 -0.380 0.000 2.023 168 A HA -0.288 4.033 4.320 0.001 0.000 0.223 168 A C 2.000 179.566 177.584 -0.029 0.000 1.180 168 A CA 2.768 54.732 52.037 -0.122 0.000 0.659 168 A CB -1.379 17.657 19.000 0.060 0.000 0.817 168 A HN 0.303 nan 8.150 nan 0.000 0.466 169 A N -1.414 121.373 122.820 -0.054 0.000 2.070 169 A HA 0.088 4.409 4.320 0.001 0.000 0.220 169 A C 1.832 179.410 177.584 -0.010 0.000 1.159 169 A CA 1.495 53.507 52.037 -0.041 0.000 0.656 169 A CB -0.365 18.579 19.000 -0.093 0.000 0.800 169 A HN 0.424 nan 8.150 nan 0.000 0.453 170 L N -1.436 119.796 121.223 0.015 0.000 2.478 170 L HA 0.167 4.508 4.340 0.001 0.000 0.223 170 L C 2.164 179.061 176.870 0.045 0.000 1.140 170 L CA 1.302 56.166 54.840 0.039 0.000 0.842 170 L CB -0.636 41.464 42.059 0.068 0.000 0.953 170 L HN 0.586 nan 8.230 nan 0.000 0.452 171 G N -0.735 108.092 108.800 0.045 0.000 4.825 171 G HA2 -0.421 3.540 3.960 0.001 0.000 0.224 171 G HA3 -0.421 3.540 3.960 0.001 0.000 0.224 171 G C 0.378 175.343 174.900 0.108 0.000 1.356 171 G CA 0.659 45.797 45.100 0.064 0.000 0.966 171 G HN 0.503 nan 8.290 nan 0.000 0.690 172 H N 0.034 119.090 119.070 -0.023 0.000 2.924 172 H HA 0.592 5.149 4.556 0.001 0.000 0.333 172 H C -0.255 175.017 175.328 -0.093 0.000 0.979 172 H CA -0.019 55.995 56.048 -0.056 0.000 1.326 172 H CB 1.657 31.382 29.762 -0.061 0.000 1.600 172 H HN 0.846 nan 8.280 nan 0.000 0.520 173 V N 3.033 122.618 119.914 -0.549 0.000 2.581 173 V HA 0.663 4.783 4.120 0.001 0.000 0.303 173 V C -0.546 175.159 176.094 -0.648 0.000 1.041 173 V CA -0.936 61.077 62.300 -0.478 0.000 0.907 173 V CB 1.615 33.331 31.823 -0.178 0.000 0.994 173 V HN 0.498 nan 8.190 nan 0.000 0.442 174 V N 3.127 122.667 119.914 -0.623 0.000 2.347 174 V HA 0.354 4.474 4.120 0.001 0.000 0.280 174 V C -0.203 175.744 176.094 -0.246 0.000 1.021 174 V CA -0.100 61.923 62.300 -0.462 0.000 0.847 174 V CB 1.263 32.740 31.823 -0.578 0.000 0.990 174 V HN 1.014 nan 8.190 nan 0.000 0.444 175 D N 4.634 124.955 120.400 -0.132 0.000 2.453 175 D HA 0.152 4.792 4.640 0.001 0.000 0.223 175 D C -0.030 176.282 176.300 0.020 0.000 1.183 175 D CA -0.082 53.888 54.000 -0.049 0.000 0.933 175 D CB 1.185 41.964 40.800 -0.035 0.000 1.038 175 D HN 0.280 nan 8.370 nan 0.000 0.513 176 V N 3.463 123.409 119.914 0.052 0.000 2.425 176 V HA 0.288 4.409 4.120 0.001 0.000 0.276 176 V C 1.629 177.815 176.094 0.154 0.000 1.017 176 V CA 0.631 63.000 62.300 0.115 0.000 1.062 176 V CB 0.496 32.377 31.823 0.095 0.000 0.997 176 V HN 0.838 nan 8.190 nan 0.000 0.476 177 G N 4.405 113.330 108.800 0.208 0.000 2.160 177 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 177 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 177 G C 0.915 175.897 174.900 0.136 0.000 1.022 177 G CA 0.219 45.450 45.100 0.219 0.000 0.741 177 G HN 1.312 nan 8.290 nan 0.000 0.508 178 G N -0.182 108.676 108.800 0.097 0.000 2.564 178 G HA2 0.388 4.348 3.960 0.001 0.000 0.217 178 G HA3 0.388 4.348 3.960 0.001 0.000 0.217 178 G C 1.874 176.822 174.900 0.079 0.000 1.120 178 G CA 1.509 46.658 45.100 0.081 0.000 0.752 178 G HN 2.230 nan 8.290 nan 0.000 0.558 179 G N -0.238 108.610 108.800 0.081 0.000 2.564 179 G HA2 -0.211 3.750 3.960 0.001 0.000 0.273 179 G HA3 -0.211 3.750 3.960 0.001 0.000 0.273 179 G C 1.202 176.112 174.900 0.016 0.000 1.242 179 G CA 1.130 46.269 45.100 0.065 0.000 0.951 179 G HN 1.433 nan 8.290 nan 0.000 0.564 180 S N 0.469 116.156 115.700 -0.021 0.000 2.881 180 S HA 0.396 4.867 4.470 0.001 0.000 0.228 180 S C 2.076 176.572 174.600 -0.174 0.000 0.965 180 S CA 1.072 59.217 58.200 -0.092 0.000 0.998 180 S CB -0.371 62.773 63.200 -0.093 0.000 0.795 180 S HN 2.785 nan 8.310 nan 0.000 0.518 181 G N 0.315 109.064 108.800 -0.085 0.000 2.166 181 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 181 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 181 G C 0.970 175.856 174.900 -0.023 0.000 0.986 181 G CA 0.242 45.319 45.100 -0.039 0.000 0.683 181 G HN 0.951 nan 8.290 nan 0.000 0.527 182 G N 0.174 108.947 108.800 -0.046 0.000 2.476 182 G HA2 -0.020 3.940 3.960 0.001 0.000 0.218 182 G HA3 -0.020 3.940 3.960 0.001 0.000 0.218 182 G C 1.714 176.609 174.900 -0.009 0.000 1.164 182 G CA 1.699 46.782 45.100 -0.029 0.000 0.768 182 G HN 0.971 nan 8.290 nan 0.000 0.560 183 L N 0.184 121.397 121.223 -0.016 0.000 1.948 183 L HA 0.020 4.361 4.340 0.001 0.000 0.212 183 L C 2.631 179.426 176.870 -0.126 0.000 1.074 183 L CA 2.004 56.791 54.840 -0.088 0.000 0.753 183 L CB -0.918 41.059 42.059 -0.136 0.000 0.888 183 L HN 0.194 nan 8.230 nan 0.000 0.432 184 L N -0.721 120.453 121.223 -0.081 0.000 2.064 184 L HA -0.300 4.041 4.340 0.001 0.000 0.216 184 L C 2.715 179.575 176.870 -0.017 0.000 1.077 184 L CA 2.270 57.061 54.840 -0.081 0.000 0.766 184 L CB -1.058 41.017 42.059 0.028 0.000 0.890 184 L HN 0.577 nan 8.230 nan 0.000 0.435 185 S N -1.109 114.667 115.700 0.126 0.000 2.351 185 S HA -0.242 4.229 4.470 0.001 0.000 0.220 185 S C 2.161 176.772 174.600 0.018 0.000 1.035 185 S CA 1.571 59.862 58.200 0.151 0.000 1.031 185 S CB -0.623 62.669 63.200 0.154 0.000 0.928 185 S HN 0.694 nan 8.310 nan 0.000 0.433 186 A N 1.042 123.845 122.820 -0.028 0.000 1.917 186 A HA -0.051 4.270 4.320 0.001 0.000 0.219 186 A C 2.119 179.643 177.584 -0.100 0.000 1.182 186 A CA 1.776 53.778 52.037 -0.059 0.000 0.633 186 A CB -0.887 18.074 19.000 -0.065 0.000 0.819 186 A HN 0.530 nan 8.150 nan 0.000 0.448 187 L N -0.439 120.672 121.223 -0.186 0.000 2.046 187 L HA -0.134 4.207 4.340 0.001 0.000 0.208 187 L C 2.470 179.331 176.870 -0.015 0.000 1.077 187 L CA 1.361 56.071 54.840 -0.215 0.000 0.747 187 L CB -0.599 41.150 42.059 -0.517 0.000 0.896 187 L HN 0.361 nan 8.230 nan 0.000 0.432 188 L N -1.468 119.729 121.223 -0.044 0.000 2.131 188 L HA -0.107 4.234 4.340 0.001 0.000 0.206 188 L C 2.022 178.892 176.870 0.000 0.000 1.087 188 L CA 1.153 55.990 54.840 -0.004 0.000 0.767 188 L CB -1.030 41.001 42.059 -0.046 0.000 0.917 188 L HN 0.237 nan 8.230 nan 0.000 0.441 189 T N -0.033 114.512 114.554 -0.015 0.000 3.155 189 T HA 0.036 4.386 4.350 0.001 0.000 0.264 189 T C 1.440 176.108 174.700 -0.053 0.000 1.160 189 T CA 0.950 63.036 62.100 -0.022 0.000 1.075 189 T CB 0.050 68.909 68.868 -0.015 0.000 0.921 189 T HN 0.436 nan 8.240 nan 0.000 0.533 190 A N 0.076 122.847 122.820 -0.082 0.000 2.312 190 A HA 0.231 4.552 4.320 0.001 0.000 0.215 190 A C 0.388 177.717 177.584 -0.426 0.000 1.256 190 A CA -0.178 51.723 52.037 -0.226 0.000 0.966 190 A CB 0.534 19.395 19.000 -0.232 0.000 1.053 190 A HN 0.492 nan 8.150 nan 0.000 0.510 191 H N 0.556 119.628 119.070 0.003 0.000 2.716 191 H HA 0.221 4.777 4.556 0.001 0.000 0.260 191 H C -0.065 175.268 175.328 0.010 0.000 1.280 191 H CA -0.297 55.766 56.048 0.025 0.000 1.506 191 H CB 0.621 30.417 29.762 0.056 0.000 1.514 191 H HN 0.510 nan 8.280 nan 0.000 0.502 192 E N 0.943 121.186 120.200 0.071 0.000 2.187 192 E HA -0.159 4.192 4.350 0.001 0.000 0.199 192 E C 0.132 176.761 176.600 0.047 0.000 1.004 192 E CA 1.081 57.506 56.400 0.041 0.000 0.813 192 E CB 0.292 30.003 29.700 0.019 0.000 0.736 192 E HN 0.484 nan 8.360 nan 0.000 0.468 193 D N 0.421 120.861 120.400 0.067 0.000 2.395 193 D HA 0.079 4.720 4.640 0.001 0.000 0.226 193 D C -0.290 176.045 176.300 0.058 0.000 1.146 193 D CA -0.002 54.029 54.000 0.051 0.000 0.830 193 D CB 0.182 41.010 40.800 0.047 0.000 0.958 193 D HN 0.023 nan 8.370 nan 0.000 0.501 194 L N 1.206 122.472 121.223 0.071 0.000 2.307 194 L HA 0.346 4.686 4.340 0.001 0.000 0.284 194 L C -0.076 176.817 176.870 0.039 0.000 1.023 194 L CA -0.429 54.448 54.840 0.062 0.000 0.810 194 L CB 1.711 43.817 42.059 0.079 0.000 1.231 194 L HN -0.147 nan 8.230 nan 0.000 0.423 195 S N 2.610 118.351 115.700 0.069 0.000 2.648 195 S HA 1.043 5.514 4.470 0.001 0.000 0.305 195 S C -0.279 174.388 174.600 0.113 0.000 1.094 195 S CA -0.187 58.074 58.200 0.102 0.000 0.983 195 S CB 1.788 65.072 63.200 0.141 0.000 1.101 195 S HN 1.132 nan 8.310 nan 0.000 0.514 196 G N -0.540 108.277 108.800 0.028 0.000 2.646 196 G HA2 0.578 4.539 3.960 0.001 0.000 0.291 196 G HA3 0.578 4.539 3.960 0.001 0.000 0.291 196 G C -1.391 173.443 174.900 -0.110 0.000 1.445 196 G CA -0.270 44.676 45.100 -0.257 0.000 0.814 196 G HN 1.031 nan 8.290 nan 0.000 0.495 197 T N -0.889 113.555 114.554 -0.184 0.000 2.928 197 T HA 0.553 4.904 4.350 0.001 0.000 0.296 197 T C -0.760 173.919 174.700 -0.034 0.000 1.000 197 T CA -0.400 61.674 62.100 -0.043 0.000 0.989 197 T CB 1.414 70.326 68.868 0.075 0.000 1.005 197 T HN 0.682 nan 8.240 nan 0.000 0.442 198 V N 6.425 126.378 119.914 0.065 0.000 2.461 198 V HA 0.467 4.588 4.120 0.001 0.000 0.275 198 V C 0.061 176.204 176.094 0.081 0.000 1.047 198 V CA -0.879 61.483 62.300 0.105 0.000 0.955 198 V CB 1.272 33.229 31.823 0.223 0.000 0.988 198 V HN 0.760 nan 8.190 nan 0.000 0.471 199 L N 5.314 126.572 121.223 0.059 0.000 2.313 199 L HA 0.720 5.061 4.340 0.001 0.000 0.283 199 L C -0.770 176.116 176.870 0.027 0.000 1.013 199 L CA 0.452 55.320 54.840 0.046 0.000 0.816 199 L CB 1.337 43.432 42.059 0.061 0.000 1.236 199 L HN 0.800 nan 8.230 nan 0.000 0.419 200 D N 2.748 123.137 120.400 -0.018 0.000 2.865 200 D HA 0.338 4.979 4.640 0.001 0.000 0.343 200 D C -0.944 175.293 176.300 -0.105 0.000 1.372 200 D CA -0.398 53.559 54.000 -0.072 0.000 0.862 200 D CB 1.502 42.291 40.800 -0.018 0.000 1.425 200 D HN 0.378 nan 8.370 nan 0.000 0.501 201 L N 1.537 122.685 121.223 -0.125 0.000 2.456 201 L HA 0.295 4.636 4.340 0.001 0.000 0.257 201 L C 2.142 178.985 176.870 -0.045 0.000 1.162 201 L CA -0.476 54.303 54.840 -0.102 0.000 0.808 201 L CB 0.453 42.442 42.059 -0.117 0.000 1.136 201 L HN 0.448 nan 8.230 nan 0.000 0.466 202 Q N 1.419 121.200 119.800 -0.033 0.000 2.012 202 Q HA -0.259 4.082 4.340 0.001 0.000 0.211 202 Q C 1.955 177.953 176.000 -0.003 0.000 1.009 202 Q CA 2.060 57.853 55.803 -0.016 0.000 0.866 202 Q CB -0.644 28.087 28.738 -0.012 0.000 0.945 202 Q HN 1.021 nan 8.270 nan 0.000 0.414 203 G N 1.584 110.387 108.800 0.005 0.000 2.681 203 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 203 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 203 G C -1.012 173.902 174.900 0.024 0.000 1.210 203 G CA 1.408 46.520 45.100 0.021 0.000 0.783 203 G HN 0.340 nan 8.290 nan 0.000 0.609 204 P HA 0.058 nan 4.420 nan 0.000 0.216 204 P C 2.249 179.555 177.300 0.010 0.000 1.153 204 P CA 1.898 65.015 63.100 0.028 0.000 0.844 204 P CB -0.212 31.515 31.700 0.046 0.000 0.787 205 A N 0.431 123.259 122.820 0.013 0.000 1.892 205 A HA -0.241 4.079 4.320 0.001 0.000 0.218 205 A C 2.357 179.969 177.584 0.045 0.000 1.188 205 A CA 2.707 54.763 52.037 0.031 0.000 0.631 205 A CB -1.758 17.254 19.000 0.020 0.000 0.822 205 A HN 0.352 nan 8.150 nan 0.000 0.447 206 S N -0.306 115.412 115.700 0.030 0.000 2.453 206 S HA 0.184 4.655 4.470 0.001 0.000 0.231 206 S C 1.935 176.560 174.600 0.043 0.000 1.005 206 S CA 1.101 59.333 58.200 0.053 0.000 0.949 206 S CB -0.428 62.788 63.200 0.027 0.000 0.774 206 S HN 0.867 nan 8.310 nan 0.000 0.510 207 A N 1.645 124.462 122.820 -0.006 0.000 1.970 207 A HA 0.536 4.857 4.320 0.001 0.000 0.216 207 A C 2.435 179.934 177.584 -0.142 0.000 1.170 207 A CA 1.129 53.134 52.037 -0.053 0.000 0.645 207 A CB -1.169 17.804 19.000 -0.046 0.000 0.816 207 A HN 0.740 nan 8.150 nan 0.000 0.447 208 A N -0.737 121.989 122.820 -0.157 0.000 1.898 208 A HA -0.123 4.198 4.320 0.001 0.000 0.216 208 A C 2.011 179.260 177.584 -0.557 0.000 1.181 208 A CA 1.959 53.756 52.037 -0.399 0.000 0.620 208 A CB -0.851 18.041 19.000 -0.181 0.000 0.819 208 A HN 0.718 nan 8.150 nan 0.000 0.442 209 H N -0.344 118.616 119.070 -0.183 0.000 2.353 209 H HA -0.075 4.482 4.556 0.002 0.000 0.300 209 H C 2.197 177.495 175.328 -0.050 0.000 1.090 209 H CA 2.023 58.075 56.048 0.008 0.000 1.327 209 H CB -0.174 29.623 29.762 0.058 0.000 1.383 209 H HN 0.418 nan 8.280 nan 0.000 0.508 210 R N 0.182 120.616 120.500 -0.110 0.000 2.105 210 R HA -0.153 4.187 4.340 0.001 0.000 0.239 210 R C 2.585 178.767 176.300 -0.197 0.000 1.135 210 R CA 1.603 57.621 56.100 -0.136 0.000 0.967 210 R CB -0.151 30.113 30.300 -0.060 0.000 0.861 210 R HN 0.331 nan 8.270 nan 0.000 0.442 211 R N -0.328 119.995 120.500 -0.294 0.000 2.061 211 R HA -0.143 4.198 4.340 0.001 0.000 0.230 211 R C 1.931 178.104 176.300 -0.213 0.000 1.140 211 R CA 1.829 57.742 56.100 -0.312 0.000 0.940 211 R CB -0.369 29.634 30.300 -0.494 0.000 0.839 211 R HN 0.164 nan 8.270 nan 0.000 0.429 212 F N 0.913 120.799 119.950 -0.107 0.000 2.250 212 F HA -0.156 4.371 4.527 0.001 0.000 0.301 212 F C 2.059 177.775 175.800 -0.140 0.000 1.077 212 F CA 0.678 58.612 58.000 -0.110 0.000 1.348 212 F CB -0.584 38.359 39.000 -0.095 0.000 1.040 212 F HN 0.077 nan 8.300 nan 0.000 0.509 213 L N -0.191 120.996 121.223 -0.060 0.000 2.109 213 L HA -0.124 4.217 4.340 0.001 0.000 0.207 213 L C 1.604 178.447 176.870 -0.045 0.000 1.086 213 L CA 1.628 56.414 54.840 -0.091 0.000 0.760 213 L CB -0.941 41.010 42.059 -0.180 0.000 0.910 213 L HN -0.036 nan 8.230 nan 0.000 0.437 214 D N -1.930 118.440 120.400 -0.050 0.000 2.355 214 D HA -0.054 4.587 4.640 0.001 0.000 0.218 214 D C 1.381 177.673 176.300 -0.014 0.000 1.004 214 D CA 1.081 55.061 54.000 -0.034 0.000 0.880 214 D CB 0.124 40.897 40.800 -0.046 0.000 0.911 214 D HN 0.341 nan 8.370 nan 0.000 0.528 215 T N -3.829 110.729 114.554 0.007 0.000 3.182 215 T HA 0.375 4.726 4.350 0.001 0.000 0.277 215 T C 1.488 176.207 174.700 0.031 0.000 1.013 215 T CA -0.036 62.077 62.100 0.022 0.000 0.900 215 T CB 0.382 69.273 68.868 0.038 0.000 1.098 215 T HN 0.075 nan 8.240 nan 0.000 0.543 216 G N 1.634 110.448 108.800 0.023 0.000 2.321 216 G HA2 -0.251 3.710 3.960 0.001 0.000 0.287 216 G HA3 -0.251 3.710 3.960 0.001 0.000 0.287 216 G C 0.495 175.405 174.900 0.017 0.000 1.018 216 G CA 0.713 45.822 45.100 0.015 0.000 0.855 216 G HN 0.621 nan 8.290 nan 0.000 0.507 217 L N 0.604 121.853 121.223 0.044 0.000 2.640 217 L HA 0.113 4.454 4.340 0.001 0.000 0.230 217 L C 2.597 179.423 176.870 -0.072 0.000 1.123 217 L CA 0.838 55.677 54.840 -0.002 0.000 0.900 217 L CB 0.112 42.201 42.059 0.050 0.000 1.146 217 L HN 0.404 nan 8.230 nan 0.000 0.484 218 S N -0.556 115.138 115.700 -0.009 0.000 2.440 218 S HA -0.137 4.334 4.470 0.001 0.000 0.238 218 S C 2.013 176.588 174.600 -0.041 0.000 1.010 218 S CA 1.052 59.242 58.200 -0.017 0.000 0.972 218 S CB -0.665 62.543 63.200 0.013 0.000 0.774 218 S HN 0.469 nan 8.310 nan 0.000 0.501 219 G N 1.829 110.604 108.800 -0.041 0.000 2.394 219 G HA2 -0.062 3.899 3.960 0.001 0.000 0.215 219 G HA3 -0.062 3.899 3.960 0.001 0.000 0.215 219 G C 1.649 176.515 174.900 -0.057 0.000 1.165 219 G CA 0.216 45.294 45.100 -0.037 0.000 0.784 219 G HN 0.560 nan 8.290 nan 0.000 0.535 220 R N -0.281 120.168 120.500 -0.085 0.000 2.365 220 R HA 0.511 4.851 4.340 0.001 0.000 0.223 220 R C 0.481 176.688 176.300 -0.156 0.000 0.899 220 R CA 0.354 56.402 56.100 -0.088 0.000 1.059 220 R CB 0.839 31.101 30.300 -0.064 0.000 1.086 220 R HN 0.277 nan 8.270 nan 0.000 0.522 221 A N 1.543 124.191 122.820 -0.286 0.000 2.342 221 A HA 0.538 4.859 4.320 0.001 0.000 0.323 221 A C -0.877 176.473 177.584 -0.390 0.000 1.125 221 A CA -0.659 51.041 52.037 -0.561 0.000 0.785 221 A CB 0.888 19.082 19.000 -1.343 0.000 1.221 221 A HN 0.177 nan 8.150 nan 0.000 0.463 222 Q N 0.437 120.096 119.800 -0.234 0.000 2.456 222 Q HA 0.770 5.111 4.340 0.001 0.000 0.284 222 Q C -0.878 175.186 176.000 0.108 0.000 1.061 222 Q CA -1.052 54.754 55.803 0.006 0.000 0.799 222 Q CB 1.958 30.710 28.738 0.024 0.000 1.445 222 Q HN 1.071 nan 8.270 nan 0.000 0.411 223 V N -1.517 118.512 119.914 0.191 0.000 2.919 223 V HA 0.923 5.044 4.120 0.001 0.000 0.316 223 V C -0.852 175.290 176.094 0.080 0.000 1.077 223 V CA -0.730 61.675 62.300 0.174 0.000 0.977 223 V CB 1.956 33.911 31.823 0.220 0.000 1.039 223 V HN 0.666 nan 8.190 nan 0.000 0.441 224 V N 3.088 123.037 119.914 0.058 0.000 2.612 224 V HA 0.369 4.490 4.120 0.001 0.000 0.301 224 V C -0.280 175.821 176.094 0.011 0.000 1.059 224 V CA -0.478 61.838 62.300 0.027 0.000 0.886 224 V CB 1.921 33.764 31.823 0.034 0.000 1.007 224 V HN 0.873 nan 8.190 nan 0.000 0.426 225 V N 4.281 124.191 119.914 -0.007 0.000 2.488 225 V HA 0.863 4.984 4.120 0.001 0.000 0.277 225 V C 0.811 176.886 176.094 -0.031 0.000 1.046 225 V CA 0.842 63.128 62.300 -0.023 0.000 0.986 225 V CB 0.901 32.708 31.823 -0.027 0.000 0.989 225 V HN 1.149 nan 8.190 nan 0.000 0.475 226 G N 2.873 111.639 108.800 -0.058 0.000 2.377 226 G HA2 0.378 4.339 3.960 0.001 0.000 0.297 226 G HA3 0.378 4.339 3.960 0.001 0.000 0.297 226 G C -1.049 173.766 174.900 -0.141 0.000 1.547 226 G CA -0.375 44.685 45.100 -0.067 0.000 0.833 226 G HN 0.675 nan 8.290 nan 0.000 0.583 227 S N -0.290 115.330 115.700 -0.134 0.000 2.523 227 S HA 0.461 4.932 4.470 0.001 0.000 0.275 227 S C 1.199 175.689 174.600 -0.184 0.000 1.281 227 S CA -0.527 57.529 58.200 -0.239 0.000 1.050 227 S CB -0.048 63.123 63.200 -0.048 0.000 0.937 227 S HN 1.171 nan 8.310 nan 0.000 0.492 228 F N 3.512 123.315 119.950 -0.244 0.000 2.772 228 F HA 0.347 4.875 4.527 0.001 0.000 0.302 228 F C 0.324 175.861 175.800 -0.437 0.000 1.225 228 F CA -0.735 57.068 58.000 -0.328 0.000 1.429 228 F CB -1.285 37.477 39.000 -0.397 0.000 1.104 228 F HN 0.456 nan 8.300 nan 0.000 0.550 229 F N 0.357 120.391 119.950 0.140 0.000 2.721 229 F HA 0.233 4.761 4.527 0.002 0.000 0.301 229 F C 0.533 176.329 175.800 -0.006 0.000 1.096 229 F CA -0.558 57.462 58.000 0.034 0.000 1.308 229 F CB -0.102 38.880 39.000 -0.030 0.000 1.086 229 F HN -0.080 nan 8.300 nan 0.000 0.587 230 D N -0.568 119.917 120.400 0.143 0.000 2.414 230 D HA 0.300 4.941 4.640 0.001 0.000 0.241 230 D C -2.478 173.851 176.300 0.048 0.000 1.008 230 D CA -1.783 52.264 54.000 0.077 0.000 1.001 230 D CB 0.729 41.561 40.800 0.053 0.000 1.277 230 D HN -0.264 nan 8.370 nan 0.000 0.538 231 P HA -0.029 nan 4.420 nan 0.000 0.264 231 P C -0.528 176.794 177.300 0.036 0.000 1.173 231 P CA 0.122 63.234 63.100 0.022 0.000 0.761 231 P CB 0.469 32.180 31.700 0.018 0.000 0.794 232 L N 5.349 126.598 121.223 0.044 0.000 2.331 232 L HA 0.507 4.848 4.340 0.001 0.000 0.268 232 L C -1.993 174.955 176.870 0.130 0.000 1.015 232 L CA -2.172 52.726 54.840 0.098 0.000 0.807 232 L CB -0.352 41.792 42.059 0.141 0.000 1.293 232 L HN 0.246 nan 8.230 nan 0.000 0.451 233 P HA 0.168 nan 4.420 nan 0.000 0.259 233 P C -0.814 176.624 177.300 0.231 0.000 1.211 233 P CA 0.021 63.211 63.100 0.150 0.000 0.810 233 P CB 0.244 32.023 31.700 0.131 0.000 0.815 234 A N 3.528 126.448 122.820 0.165 0.000 2.346 234 A HA 0.525 4.846 4.320 0.001 0.000 0.252 234 A C 1.536 179.239 177.584 0.199 0.000 1.089 234 A CA 0.291 52.435 52.037 0.178 0.000 0.797 234 A CB -0.510 18.540 19.000 0.083 0.000 1.047 234 A HN 0.783 nan 8.150 nan 0.000 0.494 235 G N -1.237 107.689 108.800 0.210 0.000 2.155 235 G HA2 0.144 4.105 3.960 0.001 0.000 0.257 235 G HA3 0.144 4.105 3.960 0.001 0.000 0.257 235 G C 0.603 175.631 174.900 0.213 0.000 0.983 235 G CA 0.680 45.886 45.100 0.177 0.000 0.676 235 G HN 2.077 nan 8.290 nan 0.000 0.528 236 A N -0.478 122.522 122.820 0.300 0.000 2.346 236 A HA 0.709 5.030 4.320 0.001 0.000 0.252 236 A C 1.831 179.493 177.584 0.131 0.000 1.089 236 A CA 1.032 53.145 52.037 0.126 0.000 0.797 236 A CB 0.202 18.995 19.000 -0.344 0.000 1.047 236 A HN 1.403 nan 8.150 nan 0.000 0.494 237 G N -0.109 108.723 108.800 0.053 0.000 2.404 237 G HA2 0.362 4.323 3.960 0.001 0.000 0.215 237 G HA3 0.362 4.323 3.960 0.001 0.000 0.215 237 G C 0.680 175.618 174.900 0.064 0.000 1.174 237 G CA 1.048 46.185 45.100 0.063 0.000 0.780 237 G HN 1.438 nan 8.290 nan 0.000 0.537 238 G N -1.828 106.952 108.800 -0.034 0.000 2.659 238 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 238 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 238 G C -2.091 172.697 174.900 -0.187 0.000 1.369 238 G CA -0.737 44.368 45.100 0.008 0.000 0.937 238 G HN 0.014 nan 8.290 nan 0.000 0.485 239 Y N 0.558 120.842 120.300 -0.026 0.000 2.328 239 Y HA 0.505 5.056 4.550 0.001 0.000 0.336 239 Y C 0.174 176.056 175.900 -0.030 0.000 0.960 239 Y CA -0.785 57.296 58.100 -0.033 0.000 1.134 239 Y CB 2.374 40.810 38.460 -0.040 0.000 1.166 239 Y HN 0.326 nan 8.280 nan 0.000 0.464 240 V N 5.464 125.407 119.914 0.048 0.000 2.427 240 V HA 0.352 4.473 4.120 0.001 0.000 0.286 240 V C -0.187 175.922 176.094 0.025 0.000 1.034 240 V CA -0.786 61.539 62.300 0.041 0.000 0.893 240 V CB 1.691 33.532 31.823 0.030 0.000 0.982 240 V HN 0.617 nan 8.190 nan 0.000 0.452 241 L N 4.227 125.454 121.223 0.007 0.000 2.408 241 L HA 0.376 4.717 4.340 0.001 0.000 0.257 241 L C 0.208 177.080 176.870 0.004 0.000 1.053 241 L CA 0.082 54.907 54.840 -0.024 0.000 0.922 241 L CB 1.464 43.480 42.059 -0.071 0.000 1.261 241 L HN 0.681 nan 8.230 nan 0.000 0.458 242 S N 2.573 118.298 115.700 0.042 0.000 2.410 242 S HA 0.530 5.001 4.470 0.001 0.000 0.304 242 S C 0.916 175.615 174.600 0.166 0.000 1.095 242 S CA 0.298 58.570 58.200 0.120 0.000 1.089 242 S CB 0.730 63.998 63.200 0.114 0.000 0.968 242 S HN 0.780 nan 8.310 nan 0.000 0.480 243 A N 3.467 126.358 122.820 0.119 0.000 2.791 243 A HA -0.124 4.197 4.320 0.001 0.000 0.292 243 A C 0.792 178.239 177.584 -0.228 0.000 1.487 243 A CA 1.104 53.100 52.037 -0.068 0.000 0.760 243 A CB -2.295 16.820 19.000 0.191 0.000 1.031 243 A HN 0.926 nan 8.150 nan 0.000 0.503 244 V N -0.869 118.917 119.914 -0.214 0.000 2.840 244 V HA 0.019 4.140 4.120 0.001 0.000 0.234 244 V C 2.311 178.365 176.094 -0.065 0.000 1.159 244 V CA 1.082 63.332 62.300 -0.083 0.000 1.194 244 V CB -0.526 31.248 31.823 -0.082 0.000 0.971 244 V HN 0.586 nan 8.190 nan 0.000 0.494 245 L N 1.273 122.438 121.223 -0.098 0.000 2.089 245 L HA -0.243 4.098 4.340 0.001 0.000 0.213 245 L C 2.529 179.459 176.870 0.101 0.000 1.079 245 L CA 2.346 57.200 54.840 0.024 0.000 0.758 245 L CB -0.810 41.247 42.059 -0.004 0.000 0.891 245 L HN 0.739 nan 8.230 nan 0.000 0.433 246 H N -3.053 116.075 119.070 0.097 0.000 2.556 246 H HA 0.000 4.557 4.556 0.001 0.000 0.268 246 H C 1.059 176.387 175.328 -0.001 0.000 0.996 246 H CA 0.415 56.505 56.048 0.070 0.000 1.157 246 H CB -0.615 29.186 29.762 0.066 0.000 1.355 246 H HN 0.243 nan 8.280 nan 0.000 0.597 247 D N -0.566 119.811 120.400 -0.038 0.000 2.349 247 D HA 0.046 4.687 4.640 0.001 0.000 0.215 247 D C -0.521 175.237 176.300 -0.904 0.000 1.016 247 D CA 0.259 53.871 54.000 -0.647 0.000 0.870 247 D CB 0.055 40.360 40.800 -0.824 0.000 0.917 247 D HN 0.420 nan 8.370 nan 0.000 0.524 248 W N 1.183 122.474 121.300 -0.016 0.000 2.864 248 W HA 0.252 4.913 4.660 0.001 0.000 0.343 248 W C 0.075 176.664 176.519 0.117 0.000 1.109 248 W CA -1.201 56.194 57.345 0.083 0.000 1.192 248 W CB 0.773 30.288 29.460 0.091 0.000 1.426 248 W HN -0.259 nan 8.180 nan 0.000 0.529 249 D N -0.384 120.264 120.400 0.413 0.000 2.384 249 D HA 0.018 4.658 4.640 0.001 0.000 0.244 249 D C 0.791 177.234 176.300 0.239 0.000 1.251 249 D CA 0.003 54.166 54.000 0.272 0.000 0.961 249 D CB 0.751 41.694 40.800 0.239 0.000 1.116 249 D HN 0.312 nan 8.370 nan 0.000 0.484 250 D N -0.546 119.951 120.400 0.162 0.000 2.104 250 D HA -0.130 4.510 4.640 0.001 0.000 0.194 250 D C 2.128 178.493 176.300 0.107 0.000 0.994 250 D CA 1.045 55.117 54.000 0.120 0.000 0.830 250 D CB -0.113 40.740 40.800 0.088 0.000 0.959 250 D HN 0.382 nan 8.370 nan 0.000 0.452 251 L N 0.898 122.186 121.223 0.109 0.000 2.017 251 L HA -0.174 4.167 4.340 0.001 0.000 0.208 251 L C 2.619 179.545 176.870 0.093 0.000 1.073 251 L CA 1.033 55.924 54.840 0.084 0.000 0.745 251 L CB -0.508 41.595 42.059 0.074 0.000 0.894 251 L HN -0.037 nan 8.230 nan 0.000 0.432 252 S N 0.089 115.879 115.700 0.149 0.000 2.382 252 S HA -0.165 4.305 4.470 0.001 0.000 0.228 252 S C 2.179 176.830 174.600 0.085 0.000 1.027 252 S CA 1.165 59.468 58.200 0.171 0.000 0.991 252 S CB -0.329 63.069 63.200 0.329 0.000 0.823 252 S HN 0.501 nan 8.310 nan 0.000 0.469 253 A N 1.723 124.598 122.820 0.092 0.000 1.902 253 A HA -0.063 4.258 4.320 0.001 0.000 0.217 253 A C 2.475 180.029 177.584 -0.051 0.000 1.181 253 A CA 1.738 53.774 52.037 -0.002 0.000 0.623 253 A CB -1.095 17.953 19.000 0.080 0.000 0.818 253 A HN 0.559 nan 8.150 nan 0.000 0.443 254 V N -2.306 117.607 119.914 -0.002 0.000 2.515 254 V HA -0.032 4.089 4.120 0.001 0.000 0.250 254 V C 2.472 178.547 176.094 -0.031 0.000 1.058 254 V CA 1.661 63.950 62.300 -0.017 0.000 1.064 254 V CB -1.569 30.256 31.823 0.004 0.000 0.675 254 V HN 0.523 nan 8.190 nan 0.000 0.461 255 A N 1.549 124.369 122.820 0.000 0.000 1.841 255 A HA -0.121 4.200 4.320 0.001 0.000 0.216 255 A C 2.211 179.764 177.584 -0.051 0.000 1.199 255 A CA 2.399 54.459 52.037 0.038 0.000 0.621 255 A CB -0.827 18.280 19.000 0.178 0.000 0.835 255 A HN 0.557 nan 8.150 nan 0.000 0.445 256 I N -0.359 120.085 120.570 -0.210 0.000 2.248 256 I HA -0.301 3.870 4.170 0.001 0.000 0.248 256 I C 2.457 178.394 176.117 -0.299 0.000 1.107 256 I CA 1.235 62.254 61.300 -0.469 0.000 1.373 256 I CB -0.419 37.046 38.000 -0.892 0.000 1.055 256 I HN 0.314 nan 8.210 nan 0.000 0.418 257 L N 0.099 121.197 121.223 -0.208 0.000 2.027 257 L HA -0.172 4.169 4.340 0.001 0.000 0.206 257 L C 2.864 179.659 176.870 -0.125 0.000 1.074 257 L CA 1.304 56.054 54.840 -0.150 0.000 0.745 257 L CB -0.490 41.508 42.059 -0.101 0.000 0.898 257 L HN 0.162 nan 8.230 nan 0.000 0.433 258 R N -0.507 119.936 120.500 -0.094 0.000 2.091 258 R HA -0.158 4.183 4.340 0.001 0.000 0.238 258 R C 2.396 178.635 176.300 -0.101 0.000 1.136 258 R CA 1.041 57.094 56.100 -0.078 0.000 0.959 258 R CB -0.302 29.971 30.300 -0.046 0.000 0.856 258 R HN 0.284 nan 8.270 nan 0.000 0.437 259 R N 0.316 120.752 120.500 -0.107 0.000 2.091 259 R HA -0.103 4.238 4.340 0.001 0.000 0.238 259 R C 2.323 178.507 176.300 -0.193 0.000 1.136 259 R CA 1.195 57.227 56.100 -0.113 0.000 0.959 259 R CB -1.095 29.153 30.300 -0.086 0.000 0.856 259 R HN 0.322 nan 8.270 nan 0.000 0.437 260 C N 0.041 119.206 119.300 -0.225 0.000 2.453 260 C HA 0.028 4.489 4.460 0.001 0.000 0.277 260 C C 2.876 177.628 174.990 -0.397 0.000 1.262 260 C CA 0.502 59.304 59.018 -0.359 0.000 1.718 260 C CB -1.115 26.496 27.740 -0.216 0.000 2.031 260 C HN 0.541 nan 8.230 nan 0.000 0.480 261 A N 1.059 123.741 122.820 -0.229 0.000 1.859 261 A HA -0.261 4.059 4.320 0.001 0.000 0.217 261 A C 1.939 179.412 177.584 -0.184 0.000 1.198 261 A CA 2.163 54.096 52.037 -0.173 0.000 0.629 261 A CB -0.775 18.161 19.000 -0.108 0.000 0.830 261 A HN 0.713 nan 8.150 nan 0.000 0.446 262 E N -0.416 119.687 120.200 -0.161 0.000 2.021 262 E HA -0.205 4.145 4.350 0.001 0.000 0.200 262 E C 2.389 178.889 176.600 -0.167 0.000 1.015 262 E CA 1.279 57.602 56.400 -0.128 0.000 0.824 262 E CB -0.422 29.221 29.700 -0.096 0.000 0.762 262 E HN 0.614 nan 8.360 nan 0.000 0.454 263 A N 1.427 124.087 122.820 -0.266 0.000 1.892 263 A HA -0.251 4.070 4.320 0.001 0.000 0.218 263 A C 2.403 179.804 177.584 -0.306 0.000 1.188 263 A CA 2.321 54.174 52.037 -0.307 0.000 0.631 263 A CB -0.960 17.722 19.000 -0.530 0.000 0.822 263 A HN 0.336 nan 8.150 nan 0.000 0.447 264 A N -1.610 120.900 122.820 -0.517 0.000 1.855 264 A HA 0.379 4.699 4.320 0.001 0.000 0.215 264 A C 2.051 179.608 177.584 -0.044 0.000 1.191 264 A CA 1.979 53.909 52.037 -0.179 0.000 0.613 264 A CB -1.343 17.553 19.000 -0.172 0.000 0.829 264 A HN 2.312 nan 8.150 nan 0.000 0.442 265 G N -1.667 107.086 108.800 -0.078 0.000 2.681 265 G HA2 -0.120 3.841 3.960 0.001 0.000 0.220 265 G HA3 -0.120 3.841 3.960 0.001 0.000 0.220 265 G C 0.855 175.744 174.900 -0.019 0.000 1.353 265 G CA 0.796 45.874 45.100 -0.037 0.000 0.872 265 G HN 1.636 nan 8.290 nan 0.000 0.557 266 S N -0.737 114.958 115.700 -0.008 0.000 2.555 266 S HA 0.272 4.743 4.470 0.001 0.000 0.230 266 S C 2.029 176.633 174.600 0.007 0.000 0.978 266 S CA 1.482 59.680 58.200 -0.003 0.000 0.934 266 S CB 0.093 63.291 63.200 -0.003 0.000 0.766 266 S HN 2.125 nan 8.310 nan 0.000 0.533 267 G N -0.004 108.807 108.800 0.017 0.000 3.159 267 G HA2 0.551 4.512 3.960 0.001 0.000 0.232 267 G HA3 0.551 4.512 3.960 0.001 0.000 0.232 267 G C 0.466 175.394 174.900 0.047 0.000 1.116 267 G CA 0.077 45.194 45.100 0.028 0.000 0.767 267 G HN 0.668 nan 8.290 nan 0.000 0.547 268 G N -0.876 107.957 108.800 0.056 0.000 2.642 268 G HA2 0.511 4.472 3.960 0.001 0.000 0.291 268 G HA3 0.511 4.472 3.960 0.001 0.000 0.291 268 G C -1.368 173.578 174.900 0.075 0.000 1.345 268 G CA -0.608 44.551 45.100 0.097 0.000 1.043 268 G HN 0.530 nan 8.290 nan 0.000 0.528 269 V N -0.253 119.726 119.914 0.109 0.000 2.612 269 V HA 0.474 4.594 4.120 0.001 0.000 0.301 269 V C -0.943 175.202 176.094 0.084 0.000 1.059 269 V CA -0.624 61.718 62.300 0.070 0.000 0.886 269 V CB 1.738 33.595 31.823 0.057 0.000 1.007 269 V HN 0.525 nan 8.190 nan 0.000 0.426 270 V N 8.212 128.152 119.914 0.043 0.000 2.385 270 V HA 0.448 4.569 4.120 0.001 0.000 0.269 270 V C 0.002 176.091 176.094 -0.009 0.000 1.043 270 V CA -0.321 62.002 62.300 0.037 0.000 0.906 270 V CB 1.273 33.090 31.823 -0.010 0.000 0.995 270 V HN 0.691 nan 8.190 nan 0.000 0.467 271 L N 6.029 127.237 121.223 -0.025 0.000 2.301 271 L HA 0.472 4.812 4.340 0.001 0.000 0.278 271 L C -0.317 176.533 176.870 -0.034 0.000 1.022 271 L CA -0.579 54.211 54.840 -0.083 0.000 0.854 271 L CB 1.479 43.408 42.059 -0.216 0.000 1.226 271 L HN 0.331 nan 8.230 nan 0.000 0.429 272 V N 5.320 125.224 119.914 -0.017 0.000 2.427 272 V HA 0.246 4.367 4.120 0.001 0.000 0.268 272 V C 0.398 176.514 176.094 0.037 0.000 1.046 272 V CA 0.169 62.473 62.300 0.007 0.000 0.970 272 V CB 1.273 33.103 31.823 0.012 0.000 1.001 272 V HN 0.524 nan 8.190 nan 0.000 0.476 273 I N 6.610 127.215 120.570 0.059 0.000 2.460 273 I HA 0.477 4.648 4.170 0.001 0.000 0.277 273 I C -0.004 176.253 176.117 0.235 0.000 1.057 273 I CA -0.089 61.278 61.300 0.111 0.000 1.179 273 I CB 0.645 38.650 38.000 0.009 0.000 1.329 273 I HN 0.801 nan 8.210 nan 0.000 0.478 274 E N 4.975 125.323 120.200 0.246 0.000 2.407 274 E HA 0.621 4.972 4.350 0.001 0.000 0.279 274 E C -1.343 175.413 176.600 0.260 0.000 1.012 274 E CA -1.142 55.441 56.400 0.306 0.000 0.800 274 E CB 1.771 31.634 29.700 0.272 0.000 1.276 274 E HN 0.368 nan 8.360 nan 0.000 0.452 275 A N 2.255 125.224 122.820 0.247 0.000 2.500 275 A HA 0.339 4.660 4.320 0.001 0.000 0.285 275 A C 0.748 178.414 177.584 0.136 0.000 1.183 275 A CA -0.093 52.043 52.037 0.165 0.000 0.851 275 A CB -1.036 18.037 19.000 0.122 0.000 1.091 275 A HN 0.686 nan 8.150 nan 0.000 0.521 276 V N 0.790 120.775 119.914 0.118 0.000 2.843 276 V HA 0.364 4.485 4.120 0.001 0.000 0.305 276 V C 1.527 177.663 176.094 0.070 0.000 1.065 276 V CA 0.089 62.446 62.300 0.095 0.000 1.116 276 V CB -0.176 31.694 31.823 0.078 0.000 0.968 276 V HN 1.238 nan 8.190 nan 0.000 0.487 277 A N 3.345 126.202 122.820 0.061 0.000 2.054 277 A HA -0.130 4.191 4.320 0.001 0.000 0.223 277 A C 2.277 179.884 177.584 0.038 0.000 1.169 277 A CA 2.467 54.530 52.037 0.044 0.000 0.655 277 A CB -1.544 17.481 19.000 0.041 0.000 0.812 277 A HN 1.666 nan 8.150 nan 0.000 0.462 278 G N -0.941 107.883 108.800 0.040 0.000 2.719 278 G HA2 -0.091 3.869 3.960 0.001 0.000 0.219 278 G HA3 -0.091 3.869 3.960 0.001 0.000 0.219 278 G C 0.382 175.300 174.900 0.030 0.000 1.234 278 G CA 1.478 46.598 45.100 0.033 0.000 0.788 278 G HN 0.546 nan 8.290 nan 0.000 0.619 279 D N -3.079 117.342 120.400 0.035 0.000 2.639 279 D HA 0.439 5.080 4.640 0.001 0.000 0.271 279 D C 0.274 176.596 176.300 0.037 0.000 1.254 279 D CA -0.525 53.494 54.000 0.032 0.000 0.810 279 D CB 1.524 42.337 40.800 0.021 0.000 1.351 279 D HN 0.016 nan 8.370 nan 0.000 0.427 280 E N -0.447 119.779 120.200 0.044 0.000 3.063 280 E HA -0.242 4.109 4.350 0.001 0.000 0.330 280 E C 1.345 178.020 176.600 0.126 0.000 1.434 280 E CA 1.103 57.540 56.400 0.063 0.000 1.556 280 E CB -1.065 28.620 29.700 -0.025 0.000 1.827 280 E HN 0.644 nan 8.360 nan 0.000 0.526 281 H N -0.022 119.090 119.070 0.070 0.000 2.387 281 H HA 0.196 4.753 4.556 0.001 0.000 0.299 281 H C 0.925 176.227 175.328 -0.044 0.000 1.090 281 H CA 1.317 57.346 56.048 -0.032 0.000 1.332 281 H CB -0.745 28.968 29.762 -0.083 0.000 1.386 281 H HN 0.416 nan 8.280 nan 0.000 0.516 282 A N 1.051 123.934 122.820 0.105 0.000 2.546 282 A HA 0.464 4.785 4.320 0.001 0.000 0.243 282 A C 1.072 178.669 177.584 0.021 0.000 1.063 282 A CA 0.831 52.889 52.037 0.034 0.000 0.757 282 A CB -0.136 18.886 19.000 0.036 0.000 0.991 282 A HN 0.494 nan 8.150 nan 0.000 0.503 283 G N -0.147 108.649 108.800 -0.006 0.000 2.682 283 G HA2 0.478 4.438 3.960 0.001 0.000 0.290 283 G HA3 0.478 4.438 3.960 0.001 0.000 0.290 283 G C 0.648 175.542 174.900 -0.010 0.000 1.425 283 G CA 0.404 45.500 45.100 -0.007 0.000 0.807 283 G HN 1.127 nan 8.290 nan 0.000 0.482 284 T N -2.519 112.030 114.554 -0.007 0.000 2.833 284 T HA 0.010 4.361 4.350 0.001 0.000 0.269 284 T C 2.359 177.061 174.700 0.003 0.000 1.054 284 T CA 2.075 64.175 62.100 -0.001 0.000 1.135 284 T CB -0.372 68.493 68.868 -0.005 0.000 0.869 284 T HN 0.913 nan 8.240 nan 0.000 0.466 285 G N 0.896 109.687 108.800 -0.015 0.000 2.422 285 G HA2 -0.072 3.889 3.960 0.001 0.000 0.218 285 G HA3 -0.072 3.889 3.960 0.001 0.000 0.218 285 G C 1.467 176.387 174.900 0.034 0.000 1.140 285 G CA 1.021 46.113 45.100 -0.013 0.000 0.775 285 G HN 0.437 nan 8.290 nan 0.000 0.545 286 M N 1.255 120.849 119.600 -0.010 0.000 2.123 286 M HA 0.058 4.539 4.480 0.001 0.000 0.263 286 M C 1.917 178.204 176.300 -0.021 0.000 1.069 286 M CA 1.912 57.187 55.300 -0.042 0.000 1.133 286 M CB -0.674 31.866 32.600 -0.100 0.000 1.356 286 M HN 0.192 nan 8.290 nan 0.000 0.415 287 D N -0.500 119.897 120.400 -0.005 0.000 2.149 287 D HA -0.174 4.467 4.640 0.001 0.000 0.198 287 D C 1.949 178.287 176.300 0.064 0.000 0.990 287 D CA 1.457 55.469 54.000 0.020 0.000 0.839 287 D CB -0.142 40.673 40.800 0.026 0.000 0.948 287 D HN 0.487 nan 8.370 nan 0.000 0.460 288 L N -0.237 121.050 121.223 0.106 0.000 2.056 288 L HA -0.090 4.250 4.340 0.001 0.000 0.207 288 L C 2.750 179.763 176.870 0.238 0.000 1.078 288 L CA 0.981 55.937 54.840 0.193 0.000 0.749 288 L CB -0.505 41.700 42.059 0.243 0.000 0.901 288 L HN 0.099 nan 8.230 nan 0.000 0.433 289 R N -0.024 120.635 120.500 0.265 0.000 2.083 289 R HA -0.202 4.138 4.340 0.001 0.000 0.237 289 R C 2.382 178.638 176.300 -0.073 0.000 1.137 289 R CA 1.528 57.689 56.100 0.101 0.000 0.951 289 R CB -0.063 30.280 30.300 0.071 0.000 0.851 289 R HN 0.191 nan 8.270 nan 0.000 0.434 290 M N 0.603 120.183 119.600 -0.033 0.000 2.149 290 M HA -0.161 4.320 4.480 0.001 0.000 0.261 290 M C 2.245 178.597 176.300 0.086 0.000 1.064 290 M CA 1.144 56.479 55.300 0.058 0.000 1.102 290 M CB -1.028 31.634 32.600 0.104 0.000 1.369 290 M HN 0.272 nan 8.290 nan 0.000 0.408 291 L N 0.101 121.357 121.223 0.055 0.000 2.027 291 L HA -0.086 4.255 4.340 0.001 0.000 0.206 291 L C 2.219 179.073 176.870 -0.026 0.000 1.074 291 L CA 1.945 56.813 54.840 0.047 0.000 0.745 291 L CB -1.186 40.905 42.059 0.054 0.000 0.898 291 L HN 0.218 nan 8.230 nan 0.000 0.433 292 T N -0.978 113.522 114.554 -0.089 0.000 2.684 292 T HA -0.204 4.146 4.350 0.001 0.000 0.267 292 T C 1.697 176.221 174.700 -0.293 0.000 1.036 292 T CA 2.164 64.131 62.100 -0.222 0.000 1.148 292 T CB -0.452 68.094 68.868 -0.538 0.000 0.863 292 T HN 0.340 nan 8.240 nan 0.000 0.436 293 Y N 0.500 120.396 120.300 -0.673 0.000 2.153 293 Y HA 0.063 4.614 4.550 0.001 0.000 0.289 293 Y C 1.523 176.782 175.900 -1.069 0.000 1.127 293 Y CA 0.738 58.142 58.100 -1.159 0.000 1.131 293 Y CB -0.175 36.965 38.460 -2.201 0.000 0.995 293 Y HN 0.313 nan 8.280 nan 0.000 0.505 294 F N -3.030 116.861 119.950 -0.098 0.000 2.899 294 F HA 0.551 5.079 4.527 0.001 0.000 0.337 294 F C 1.296 177.077 175.800 -0.030 0.000 1.129 294 F CA -0.465 57.462 58.000 -0.120 0.000 1.128 294 F CB 0.134 38.972 39.000 -0.271 0.000 1.154 294 F HN -0.030 nan 8.300 nan 0.000 0.531 295 G N 0.811 109.714 108.800 0.171 0.000 2.160 295 G HA2 -0.068 3.893 3.960 0.001 0.000 0.244 295 G HA3 -0.068 3.893 3.960 0.001 0.000 0.244 295 G C 0.612 175.629 174.900 0.195 0.000 1.022 295 G CA -0.097 45.093 45.100 0.150 0.000 0.741 295 G HN 0.871 nan 8.290 nan 0.000 0.508 296 G N -0.918 108.037 108.800 0.259 0.000 2.563 296 G HA2 0.644 4.605 3.960 0.001 0.000 0.283 296 G HA3 0.644 4.605 3.960 0.001 0.000 0.283 296 G C -0.122 174.886 174.900 0.180 0.000 1.309 296 G CA 0.141 45.382 45.100 0.234 0.000 1.022 296 G HN 0.735 nan 8.290 nan 0.000 0.501 297 K N -0.535 119.969 120.400 0.173 0.000 2.542 297 K HA 0.225 4.546 4.320 0.001 0.000 0.259 297 K C -1.342 175.338 176.600 0.133 0.000 0.932 297 K CA -0.571 55.794 56.287 0.131 0.000 0.820 297 K CB 2.332 34.903 32.500 0.118 0.000 1.345 297 K HN 0.546 nan 8.250 nan 0.000 0.432 298 E N 4.329 124.578 120.200 0.082 0.000 2.194 298 E HA 0.170 4.521 4.350 0.001 0.000 0.284 298 E C -0.839 175.809 176.600 0.079 0.000 1.035 298 E CA -0.341 56.099 56.400 0.067 0.000 0.836 298 E CB 0.765 30.470 29.700 0.008 0.000 1.070 298 E HN 0.392 nan 8.360 nan 0.000 0.401 299 R N 1.829 122.389 120.500 0.099 0.000 2.758 299 R HA 0.346 4.687 4.340 0.001 0.000 0.265 299 R C -0.005 176.336 176.300 0.067 0.000 1.016 299 R CA -0.749 55.399 56.100 0.080 0.000 1.040 299 R CB 1.611 31.961 30.300 0.084 0.000 1.152 299 R HN 0.603 nan 8.270 nan 0.000 0.503 300 S N 0.196 115.928 115.700 0.053 0.000 2.693 300 S HA 0.210 4.680 4.470 0.001 0.000 0.276 300 S C 1.186 175.811 174.600 0.043 0.000 1.192 300 S CA -0.841 57.385 58.200 0.045 0.000 0.994 300 S CB 0.729 63.950 63.200 0.035 0.000 1.012 300 S HN 0.621 nan 8.310 nan 0.000 0.550 301 L N 0.421 121.666 121.223 0.036 0.000 2.191 301 L HA -0.094 4.247 4.340 0.001 0.000 0.212 301 L C 2.752 179.637 176.870 0.026 0.000 1.103 301 L CA 1.470 56.329 54.840 0.031 0.000 0.769 301 L CB -0.850 41.223 42.059 0.024 0.000 0.908 301 L HN 0.970 nan 8.230 nan 0.000 0.438 302 A N -0.259 122.576 122.820 0.024 0.000 1.855 302 A HA -0.171 4.149 4.320 0.001 0.000 0.213 302 A C 2.047 179.646 177.584 0.025 0.000 1.195 302 A CA 1.107 53.157 52.037 0.021 0.000 0.610 302 A CB -0.337 18.674 19.000 0.019 0.000 0.837 302 A HN 0.417 nan 8.150 nan 0.000 0.444 303 E N 0.065 120.284 120.200 0.031 0.000 2.118 303 E HA -0.178 4.173 4.350 0.001 0.000 0.195 303 E C 1.926 178.549 176.600 0.037 0.000 0.992 303 E CA 1.160 57.582 56.400 0.036 0.000 0.804 303 E CB -0.327 29.400 29.700 0.045 0.000 0.741 303 E HN 0.601 nan 8.360 nan 0.000 0.458 304 L N 0.258 121.504 121.223 0.038 0.000 2.027 304 L HA -0.081 4.260 4.340 0.001 0.000 0.206 304 L C 2.658 179.541 176.870 0.021 0.000 1.074 304 L CA 1.186 56.046 54.840 0.034 0.000 0.745 304 L CB -0.781 41.300 42.059 0.037 0.000 0.898 304 L HN 0.238 nan 8.230 nan 0.000 0.433 305 G N -0.557 108.255 108.800 0.019 0.000 2.469 305 G HA2 -0.323 3.638 3.960 0.001 0.000 0.219 305 G HA3 -0.323 3.638 3.960 0.001 0.000 0.219 305 G C 1.459 176.365 174.900 0.010 0.000 1.150 305 G CA 0.879 45.986 45.100 0.012 0.000 0.763 305 G HN 0.430 nan 8.290 nan 0.000 0.561 306 E N -0.045 120.164 120.200 0.015 0.000 2.110 306 E HA -0.082 4.269 4.350 0.001 0.000 0.193 306 E C 2.543 179.151 176.600 0.013 0.000 0.988 306 E CA 0.609 57.017 56.400 0.014 0.000 0.804 306 E CB -0.161 29.551 29.700 0.019 0.000 0.745 306 E HN 0.487 nan 8.360 nan 0.000 0.458 307 L N 0.231 121.464 121.223 0.016 0.000 2.027 307 L HA -0.126 4.215 4.340 0.001 0.000 0.206 307 L C 2.749 179.619 176.870 -0.001 0.000 1.074 307 L CA 0.992 55.840 54.840 0.012 0.000 0.745 307 L CB -0.587 41.483 42.059 0.018 0.000 0.898 307 L HN 0.177 nan 8.230 nan 0.000 0.433 308 A N 0.292 123.110 122.820 -0.003 0.000 1.948 308 A HA -0.242 4.079 4.320 0.001 0.000 0.220 308 A C 2.549 180.126 177.584 -0.012 0.000 1.177 308 A CA 1.919 53.948 52.037 -0.013 0.000 0.636 308 A CB -0.724 18.270 19.000 -0.009 0.000 0.815 308 A HN 0.433 nan 8.150 nan 0.000 0.449 309 A N -0.542 122.275 122.820 -0.005 0.000 1.873 309 A HA -0.277 4.044 4.320 0.001 0.000 0.218 309 A C 2.057 179.637 177.584 -0.007 0.000 1.193 309 A CA 1.767 53.801 52.037 -0.005 0.000 0.629 309 A CB -0.743 18.257 19.000 0.000 0.000 0.826 309 A HN 0.659 nan 8.150 nan 0.000 0.447 310 Q N -1.061 118.737 119.800 -0.004 0.000 2.439 310 Q HA 0.012 4.352 4.340 0.001 0.000 0.211 310 Q C 1.519 177.512 176.000 -0.012 0.000 0.978 310 Q CA 0.849 56.649 55.803 -0.004 0.000 0.897 310 Q CB -0.267 28.473 28.738 0.002 0.000 0.956 310 Q HN 0.670 nan 8.270 nan 0.000 0.483 311 A N -0.323 122.485 122.820 -0.019 0.000 2.500 311 A HA 0.443 4.763 4.320 0.001 0.000 0.267 311 A C 1.174 178.738 177.584 -0.033 0.000 1.290 311 A CA 0.345 52.363 52.037 -0.031 0.000 0.928 311 A CB 0.052 19.025 19.000 -0.044 0.000 1.066 311 A HN 0.331 nan 8.150 nan 0.000 0.516 312 G N -0.557 108.228 108.800 -0.024 0.000 2.179 312 G HA2 -0.231 3.729 3.960 0.001 0.000 0.257 312 G HA3 -0.231 3.729 3.960 0.001 0.000 0.257 312 G C 0.020 174.905 174.900 -0.026 0.000 1.010 312 G CA 0.841 45.927 45.100 -0.024 0.000 0.736 312 G HN 0.505 nan 8.290 nan 0.000 0.513 313 L N -0.845 120.363 121.223 -0.025 0.000 2.286 313 L HA 0.916 5.256 4.340 0.001 0.000 0.265 313 L C 0.371 177.232 176.870 -0.015 0.000 1.012 313 L CA -0.750 54.076 54.840 -0.024 0.000 0.818 313 L CB 2.244 44.285 42.059 -0.031 0.000 1.337 313 L HN 0.430 nan 8.230 nan 0.000 0.438 314 A N 0.720 123.533 122.820 -0.011 0.000 2.429 314 A HA 0.589 4.910 4.320 0.001 0.000 0.289 314 A C -0.850 176.732 177.584 -0.003 0.000 1.043 314 A CA -0.483 51.550 52.037 -0.006 0.000 0.722 314 A CB 1.201 20.198 19.000 -0.006 0.000 1.243 314 A HN 0.298 nan 8.150 nan 0.000 0.415 315 V N 2.969 122.883 119.914 -0.000 0.000 2.814 315 V HA 0.065 4.185 4.120 0.001 0.000 0.307 315 V C 1.279 177.373 176.094 0.001 0.000 1.089 315 V CA 0.893 63.195 62.300 0.003 0.000 1.212 315 V CB 0.393 32.219 31.823 0.004 0.000 0.912 315 V HN 1.002 nan 8.190 nan 0.000 0.497 316 R N 1.741 122.244 120.500 0.005 0.000 2.539 316 R HA 0.576 4.916 4.340 0.001 0.000 0.342 316 R C -0.025 176.267 176.300 -0.013 0.000 0.941 316 R CA 0.538 56.637 56.100 -0.001 0.000 1.146 316 R CB 1.286 31.590 30.300 0.007 0.000 1.541 316 R HN 0.805 nan 8.270 nan 0.000 0.525 317 A N 0.424 123.237 122.820 -0.011 0.000 2.586 317 A HA 0.785 5.105 4.320 0.001 0.000 0.291 317 A C -1.819 175.737 177.584 -0.048 0.000 1.062 317 A CA -0.321 51.672 52.037 -0.073 0.000 0.666 317 A CB 1.612 20.586 19.000 -0.044 0.000 1.281 317 A HN 0.057 nan 8.150 nan 0.000 0.421 318 A N 1.414 124.147 122.820 -0.145 0.000 2.686 318 A HA 0.610 4.930 4.320 0.001 0.000 0.299 318 A C -1.378 176.169 177.584 -0.061 0.000 1.151 318 A CA -0.458 51.568 52.037 -0.018 0.000 0.851 318 A CB -0.150 18.846 19.000 -0.006 0.000 1.448 318 A HN 1.067 nan 8.150 nan 0.000 0.404 319 H N 2.701 121.800 119.070 0.047 0.000 2.652 319 H HA 0.461 5.017 4.556 0.001 0.000 0.298 319 H C -2.450 172.910 175.328 0.053 0.000 1.076 319 H CA -1.899 54.179 56.048 0.050 0.000 1.360 319 H CB 0.823 30.629 29.762 0.074 0.000 1.421 319 H HN 0.392 nan 8.280 nan 0.000 0.464 320 P HA 0.117 nan 4.420 nan 0.000 0.286 320 P C -0.609 176.743 177.300 0.088 0.000 1.321 320 P CA -0.556 62.601 63.100 0.094 0.000 0.790 320 P CB 0.365 32.092 31.700 0.045 0.000 0.897 321 I N 0.151 120.787 120.570 0.109 0.000 2.404 321 I HA 0.555 4.726 4.170 0.001 0.000 0.293 321 I C 0.605 176.754 176.117 0.054 0.000 0.992 321 I CA -0.142 61.214 61.300 0.092 0.000 1.149 321 I CB 1.408 39.495 38.000 0.145 0.000 1.315 321 I HN 0.361 nan 8.210 nan 0.000 0.446 322 S N 3.383 119.052 115.700 -0.053 0.000 4.114 322 S HA -0.319 4.151 4.470 0.001 0.000 0.618 322 S C 0.610 174.973 174.600 -0.394 0.000 1.937 322 S CA 1.859 59.916 58.200 -0.240 0.000 4.228 322 S CB -1.360 61.852 63.200 0.020 0.000 0.216 322 S HN 0.846 nan 8.310 nan 0.000 0.528 323 Y N 1.825 122.049 120.300 -0.128 0.000 2.485 323 Y HA 0.510 5.061 4.550 0.001 0.000 0.260 323 Y C 0.675 176.459 175.900 -0.194 0.000 1.173 323 Y CA 0.342 58.224 58.100 -0.363 0.000 1.252 323 Y CB 0.270 38.009 38.460 -1.202 0.000 1.123 323 Y HN 0.546 nan 8.280 nan 0.000 0.524 324 V N -4.281 115.701 119.914 0.113 0.000 3.084 324 V HA 0.838 4.958 4.120 0.001 0.000 0.311 324 V C -0.333 175.858 176.094 0.160 0.000 1.311 324 V CA -1.100 61.300 62.300 0.166 0.000 1.062 324 V CB 1.859 33.849 31.823 0.279 0.000 1.113 324 V HN -0.159 nan 8.190 nan 0.000 0.468 325 S N 0.472 116.279 115.700 0.178 0.000 2.599 325 S HA 0.761 5.232 4.470 0.001 0.000 0.287 325 S C -0.831 173.864 174.600 0.159 0.000 1.105 325 S CA -0.373 57.918 58.200 0.152 0.000 0.899 325 S CB 1.757 65.025 63.200 0.114 0.000 1.100 325 S HN 1.180 nan 8.310 nan 0.000 0.482 326 I N 2.329 122.987 120.570 0.148 0.000 2.420 326 I HA 0.611 4.782 4.170 0.001 0.000 0.282 326 I C -0.873 175.316 176.117 0.120 0.000 1.019 326 I CA -0.855 60.505 61.300 0.100 0.000 1.130 326 I CB 0.718 38.737 38.000 0.033 0.000 1.262 326 I HN 0.499 nan 8.210 nan 0.000 0.454 327 V N 5.732 125.691 119.914 0.074 0.000 2.370 327 V HA 0.491 4.612 4.120 0.001 0.000 0.279 327 V C -0.257 175.857 176.094 0.034 0.000 1.029 327 V CA -0.257 62.083 62.300 0.067 0.000 0.870 327 V CB 1.509 33.361 31.823 0.049 0.000 0.984 327 V HN 0.909 nan 8.190 nan 0.000 0.451 328 E N 6.786 127.023 120.200 0.061 0.000 2.130 328 E HA 0.515 4.866 4.350 0.001 0.000 0.284 328 E C -0.661 175.956 176.600 0.029 0.000 1.018 328 E CA -0.543 55.881 56.400 0.039 0.000 0.817 328 E CB 0.975 30.758 29.700 0.138 0.000 1.078 328 E HN 0.879 nan 8.360 nan 0.000 0.396 329 M N 3.024 122.629 119.600 0.009 0.000 2.528 329 M HA 0.400 4.880 4.480 0.001 0.000 0.321 329 M C -0.108 176.194 176.300 0.003 0.000 1.153 329 M CA -0.799 54.503 55.300 0.004 0.000 0.951 329 M CB 2.187 34.782 32.600 -0.007 0.000 1.705 329 M HN 0.547 nan 8.290 nan 0.000 0.451 330 T N -1.066 113.488 114.554 0.000 0.000 2.838 330 T HA 0.833 5.184 4.350 0.001 0.000 0.292 330 T C -0.567 174.126 174.700 -0.012 0.000 1.113 330 T CA -1.012 61.087 62.100 -0.002 0.000 1.008 330 T CB 1.551 70.423 68.868 0.007 0.000 1.259 330 T HN 0.792 nan 8.240 nan 0.000 0.520 331 A N 1.371 124.182 122.820 -0.015 0.000 2.477 331 A HA 0.571 4.892 4.320 0.001 0.000 0.246 331 A C 0.448 178.024 177.584 -0.013 0.000 1.078 331 A CA -0.606 51.419 52.037 -0.020 0.000 0.770 331 A CB -0.750 18.236 19.000 -0.023 0.000 1.011 331 A HN 1.087 nan 8.150 nan 0.000 0.494 332 L N 0.000 121.215 121.223 -0.014 0.000 2.949 332 L HA 0.000 4.341 4.340 0.001 0.000 0.249 332 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 332 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502