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 1qpr_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.898 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.132 45.100 0.052 0.000 0.502 3 L N 3.051 124.191 121.223 -0.138 0.000 2.397 3 L HA 0.508 4.850 4.340 0.003 0.000 0.271 3 L C 1.370 178.175 176.870 -0.108 0.000 1.148 3 L CA -0.313 54.371 54.840 -0.261 0.000 0.825 3 L CB 1.529 43.386 42.059 -0.338 0.000 1.117 3 L HN 0.521 nan 8.230 nan 0.000 0.456 4 S N 0.645 116.301 115.700 -0.073 0.000 2.652 4 S HA 0.126 4.598 4.470 0.003 0.000 0.267 4 S C 0.701 175.307 174.600 0.011 0.000 1.201 4 S CA -0.679 57.531 58.200 0.017 0.000 0.996 4 S CB 0.890 64.152 63.200 0.104 0.000 1.054 4 S HN 0.645 nan 8.310 nan 0.000 0.561 5 D N 0.483 120.927 120.400 0.073 0.000 2.097 5 D HA -0.113 4.529 4.640 0.003 0.000 0.195 5 D C 1.754 178.131 176.300 0.128 0.000 0.989 5 D CA 1.514 55.563 54.000 0.082 0.000 0.827 5 D CB -0.268 40.589 40.800 0.094 0.000 0.966 5 D HN 0.863 nan 8.370 nan 0.000 0.456 6 W N 2.297 123.584 121.300 -0.021 0.000 2.518 6 W HA 0.013 4.675 4.660 0.003 0.000 0.273 6 W C 1.396 177.898 176.519 -0.029 0.000 1.247 6 W CA 0.452 57.786 57.345 -0.019 0.000 1.288 6 W CB -0.360 29.095 29.460 -0.009 0.000 1.107 6 W HN -0.042 nan 8.180 nan 0.000 0.586 7 E N 0.872 120.834 120.200 -0.396 0.000 2.106 7 E HA -0.200 4.152 4.350 0.003 0.000 0.192 7 E C 2.216 178.616 176.600 -0.332 0.000 0.984 7 E CA 1.271 57.345 56.400 -0.543 0.000 0.806 7 E CB -0.296 29.143 29.700 -0.434 0.000 0.750 7 E HN 0.049 nan 8.360 nan 0.000 0.458 8 L N 0.622 121.728 121.223 -0.195 0.000 2.046 8 L HA -0.102 4.240 4.340 0.003 0.000 0.208 8 L C 2.153 178.964 176.870 -0.097 0.000 1.077 8 L CA 1.815 56.576 54.840 -0.132 0.000 0.747 8 L CB -0.698 41.316 42.059 -0.074 0.000 0.896 8 L HN 0.050 nan 8.230 nan 0.000 0.432 9 A N -1.254 121.530 122.820 -0.061 0.000 1.969 9 A HA -0.010 4.312 4.320 0.003 0.000 0.218 9 A C 2.401 179.949 177.584 -0.059 0.000 1.169 9 A CA 1.427 53.450 52.037 -0.024 0.000 0.635 9 A CB -0.755 18.271 19.000 0.044 0.000 0.810 9 A HN 0.450 nan 8.150 nan 0.000 0.445 10 A N -0.053 122.682 122.820 -0.142 0.000 1.872 10 A HA 0.258 4.579 4.320 0.003 0.000 0.214 10 A C 2.497 179.990 177.584 -0.153 0.000 1.187 10 A CA 1.765 53.689 52.037 -0.188 0.000 0.614 10 A CB -0.999 17.761 19.000 -0.399 0.000 0.826 10 A HN 0.946 nan 8.150 nan 0.000 0.442 11 A N 0.041 122.760 122.820 -0.168 0.000 1.877 11 A HA -0.188 4.134 4.320 0.003 0.000 0.216 11 A C 2.244 179.775 177.584 -0.087 0.000 1.186 11 A CA 1.593 53.551 52.037 -0.131 0.000 0.620 11 A CB -0.541 18.371 19.000 -0.146 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 R N -0.622 119.834 120.500 -0.074 0.000 2.091 12 R HA -0.151 4.191 4.340 0.003 0.000 0.238 12 R C 2.454 178.730 176.300 -0.040 0.000 1.136 12 R CA 1.326 57.398 56.100 -0.047 0.000 0.959 12 R CB -0.507 29.773 30.300 -0.034 0.000 0.856 12 R HN 0.536 nan 8.270 nan 0.000 0.437 13 A N 1.065 123.859 122.820 -0.042 0.000 1.930 13 A HA -0.066 4.255 4.320 0.003 0.000 0.217 13 A C 2.347 179.908 177.584 -0.038 0.000 1.175 13 A CA 1.571 53.589 52.037 -0.032 0.000 0.627 13 A CB -0.484 18.501 19.000 -0.025 0.000 0.815 13 A HN 0.401 nan 8.150 nan 0.000 0.443 14 A N 0.498 123.286 122.820 -0.053 0.000 1.873 14 A HA -0.016 4.306 4.320 0.003 0.000 0.215 14 A C 2.114 179.671 177.584 -0.045 0.000 1.186 14 A CA 1.598 53.603 52.037 -0.053 0.000 0.616 14 A CB -0.753 18.206 19.000 -0.068 0.000 0.823 14 A HN 1.093 nan 8.150 nan 0.000 0.442 15 I N -1.289 119.254 120.570 -0.045 0.000 2.286 15 I HA -0.089 4.083 4.170 0.003 0.000 0.248 15 I C 2.272 178.370 176.117 -0.030 0.000 1.115 15 I CA 1.834 63.112 61.300 -0.038 0.000 1.392 15 I CB -0.633 37.344 38.000 -0.039 0.000 1.065 15 I HN 0.172 nan 8.210 nan 0.000 0.418 16 A N 1.259 124.062 122.820 -0.028 0.000 1.902 16 A HA -0.147 4.175 4.320 0.003 0.000 0.217 16 A C 2.488 180.058 177.584 -0.023 0.000 1.181 16 A CA 1.796 53.819 52.037 -0.023 0.000 0.623 16 A CB -0.707 18.281 19.000 -0.020 0.000 0.818 16 A HN 0.543 nan 8.150 nan 0.000 0.443 17 R N -0.828 119.657 120.500 -0.025 0.000 2.096 17 R HA -0.081 4.261 4.340 0.003 0.000 0.235 17 R C 2.393 178.680 176.300 -0.021 0.000 1.127 17 R CA 1.036 57.121 56.100 -0.024 0.000 0.968 17 R CB -0.626 29.659 30.300 -0.025 0.000 0.861 17 R HN 0.529 nan 8.270 nan 0.000 0.440 18 G N 1.475 110.261 108.800 -0.024 0.000 2.433 18 G HA2 -0.235 3.727 3.960 0.003 0.000 0.216 18 G HA3 -0.235 3.727 3.960 0.003 0.000 0.216 18 G C 1.456 176.350 174.900 -0.010 0.000 1.186 18 G CA 0.497 45.586 45.100 -0.019 0.000 0.779 18 G HN 0.118 nan 8.290 nan 0.000 0.543 19 L N 0.366 121.581 121.223 -0.014 0.000 2.083 19 L HA -0.071 4.270 4.340 0.003 0.000 0.209 19 L C 2.539 179.403 176.870 -0.011 0.000 1.083 19 L CA 1.553 56.387 54.840 -0.010 0.000 0.752 19 L CB -0.419 41.632 42.059 -0.014 0.000 0.899 19 L HN 0.275 nan 8.230 nan 0.000 0.433 20 D N 0.079 120.468 120.400 -0.020 0.000 2.144 20 D HA -0.215 4.427 4.640 0.003 0.000 0.199 20 D C 2.009 178.289 176.300 -0.033 0.000 0.984 20 D CA 1.173 55.153 54.000 -0.033 0.000 0.834 20 D CB 0.173 40.950 40.800 -0.038 0.000 0.955 20 D HN 0.287 nan 8.370 nan 0.000 0.465 21 E N -0.364 119.832 120.200 -0.006 0.000 2.110 21 E HA -0.153 4.198 4.350 0.003 0.000 0.193 21 E C 1.382 178.035 176.600 0.089 0.000 0.988 21 E CA 1.054 57.473 56.400 0.032 0.000 0.804 21 E CB 0.070 29.794 29.700 0.040 0.000 0.745 21 E HN 0.332 nan 8.360 nan 0.000 0.458 22 D N -0.040 120.397 120.400 0.061 0.000 2.194 22 D HA -0.034 4.608 4.640 0.003 0.000 0.204 22 D C 1.575 177.930 176.300 0.092 0.000 0.964 22 D CA 0.764 54.814 54.000 0.083 0.000 0.846 22 D CB 0.234 41.059 40.800 0.042 0.000 0.962 22 D HN 0.132 nan 8.370 nan 0.000 0.490 23 L N 0.359 121.603 121.223 0.034 0.000 2.585 23 L HA 0.198 4.540 4.340 0.003 0.000 0.226 23 L C 2.050 178.890 176.870 -0.049 0.000 1.113 23 L CA -0.061 54.785 54.840 0.010 0.000 0.876 23 L CB 0.015 42.070 42.059 -0.006 0.000 1.072 23 L HN -0.046 nan 8.230 nan 0.000 0.468 24 R N -0.488 119.921 120.500 -0.150 0.000 2.328 24 R HA -0.133 4.209 4.340 0.003 0.000 0.207 24 R C 0.801 176.798 176.300 -0.506 0.000 1.056 24 R CA 1.247 57.140 56.100 -0.344 0.000 1.016 24 R CB -0.366 29.666 30.300 -0.447 0.000 0.872 24 R HN 0.308 nan 8.270 nan 0.000 0.471 25 Y N 0.345 120.642 120.300 -0.005 0.000 2.467 25 Y HA 0.426 4.976 4.550 -0.001 0.000 0.250 25 Y C 1.019 176.917 175.900 -0.004 0.000 1.155 25 Y CA 0.329 58.427 58.100 -0.004 0.000 1.249 25 Y CB 1.303 39.761 38.460 -0.004 0.000 1.146 25 Y HN 0.378 nan 8.280 nan 0.000 0.524 26 G N 0.221 109.069 108.800 0.080 0.000 2.351 26 G HA2 0.096 4.058 3.960 0.003 0.000 0.353 26 G HA3 0.096 4.058 3.960 0.003 0.000 0.353 26 G C -3.069 171.859 174.900 0.046 0.000 1.358 26 G CA -1.319 43.815 45.100 0.056 0.000 0.995 26 G HN -0.165 nan 8.290 nan 0.000 0.611 27 P HA 0.318 nan 4.420 nan 0.000 0.279 27 P C -0.722 176.596 177.300 0.029 0.000 1.282 27 P CA -0.288 62.826 63.100 0.024 0.000 0.788 27 P CB 0.771 32.480 31.700 0.015 0.000 1.139 28 D N 0.313 120.727 120.400 0.022 0.000 2.489 28 D HA -0.028 4.614 4.640 0.003 0.000 0.237 28 D C 1.316 177.626 176.300 0.016 0.000 1.212 28 D CA -0.017 53.995 54.000 0.020 0.000 1.058 28 D CB -0.522 40.287 40.800 0.015 0.000 1.098 28 D HN -0.018 nan 8.370 nan 0.000 0.509 29 V N 3.639 123.564 119.914 0.018 0.000 2.324 29 V HA -0.268 3.854 4.120 0.003 0.000 0.250 29 V C 2.299 178.399 176.094 0.010 0.000 1.060 29 V CA 3.009 65.317 62.300 0.014 0.000 1.042 29 V CB -0.577 31.255 31.823 0.015 0.000 0.650 29 V HN 0.747 nan 8.190 nan 0.000 0.450 30 T N -3.120 111.439 114.554 0.008 0.000 2.867 30 T HA -0.166 4.185 4.350 0.003 0.000 0.268 30 T C 1.776 176.479 174.700 0.005 0.000 1.057 30 T CA 2.128 64.231 62.100 0.005 0.000 1.136 30 T CB -0.656 68.214 68.868 0.003 0.000 0.874 30 T HN 0.544 nan 8.240 nan 0.000 0.466 31 T N 2.048 116.606 114.554 0.006 0.000 2.851 31 T HA 0.145 4.496 4.350 0.003 0.000 0.262 31 T C 1.760 176.464 174.700 0.006 0.000 1.043 31 T CA 0.766 62.869 62.100 0.006 0.000 1.140 31 T CB -0.338 68.534 68.868 0.006 0.000 0.872 31 T HN 0.147 nan 8.240 nan 0.000 0.446 32 L N 1.384 122.611 121.223 0.007 0.000 2.046 32 L HA 0.058 4.400 4.340 0.003 0.000 0.208 32 L C 2.738 179.611 176.870 0.006 0.000 1.077 32 L CA 1.473 56.317 54.840 0.007 0.000 0.747 32 L CB -1.333 40.730 42.059 0.008 0.000 0.896 32 L HN 0.246 nan 8.230 nan 0.000 0.432 33 A N -1.285 121.538 122.820 0.006 0.000 1.929 33 A HA -0.145 4.177 4.320 0.003 0.000 0.216 33 A C 2.345 179.931 177.584 0.004 0.000 1.176 33 A CA 1.929 53.969 52.037 0.005 0.000 0.628 33 A CB -0.775 18.227 19.000 0.005 0.000 0.816 33 A HN 0.507 nan 8.150 nan 0.000 0.444 34 T N -3.664 110.892 114.554 0.004 0.000 3.031 34 T HA 0.256 4.607 4.350 0.003 0.000 0.254 34 T C 0.539 175.241 174.700 0.004 0.000 1.060 34 T CA 0.707 62.810 62.100 0.004 0.000 1.135 34 T CB -0.379 68.491 68.868 0.003 0.000 0.896 34 T HN 0.680 nan 8.240 nan 0.000 0.472 35 V N 3.616 123.533 119.914 0.005 0.000 2.495 35 V HA 0.630 4.752 4.120 0.003 0.000 0.298 35 V C -2.834 173.264 176.094 0.006 0.000 1.031 35 V CA -2.791 59.512 62.300 0.005 0.000 0.871 35 V CB 2.135 33.961 31.823 0.006 0.000 0.988 35 V HN 0.120 nan 8.190 nan 0.000 0.432 36 P HA 0.208 nan 4.420 nan 0.000 0.272 36 P C 0.527 177.832 177.300 0.008 0.000 1.230 36 P CA 0.128 63.232 63.100 0.006 0.000 0.788 36 P CB 1.522 33.226 31.700 0.006 0.000 0.949 37 A N 2.358 125.183 122.820 0.008 0.000 2.019 37 A HA -0.142 4.180 4.320 0.003 0.000 0.219 37 A C 1.987 179.577 177.584 0.010 0.000 1.164 37 A CA 1.999 54.042 52.037 0.009 0.000 0.644 37 A CB -1.433 17.572 19.000 0.008 0.000 0.805 37 A HN 0.649 nan 8.150 nan 0.000 0.449 38 S N -0.492 115.213 115.700 0.009 0.000 2.593 38 S HA 0.511 4.983 4.470 0.003 0.000 0.217 38 S C 0.913 175.520 174.600 0.010 0.000 0.966 38 S CA 0.201 58.407 58.200 0.009 0.000 0.914 38 S CB -0.595 62.609 63.200 0.007 0.000 0.776 38 S HN 0.813 nan 8.310 nan 0.000 0.523 39 A N 1.328 124.155 122.820 0.010 0.000 2.498 39 A HA 0.533 4.855 4.320 0.003 0.000 0.239 39 A C 0.303 177.895 177.584 0.014 0.000 1.068 39 A CA 0.173 52.217 52.037 0.011 0.000 0.766 39 A CB 0.093 19.099 19.000 0.010 0.000 1.003 39 A HN 0.308 nan 8.150 nan 0.000 0.497 40 T N 1.132 115.695 114.554 0.015 0.000 2.993 40 T HA 0.679 5.031 4.350 0.003 0.000 0.312 40 T C -0.471 174.240 174.700 0.017 0.000 1.115 40 T CA -0.083 62.028 62.100 0.019 0.000 1.027 40 T CB 1.697 70.577 68.868 0.020 0.000 1.116 40 T HN 0.991 nan 8.240 nan 0.000 0.464 41 T N 0.159 114.725 114.554 0.020 0.000 2.838 41 T HA 0.704 5.055 4.350 0.003 0.000 0.292 41 T C -0.786 173.927 174.700 0.021 0.000 1.113 41 T CA -0.887 61.223 62.100 0.017 0.000 1.008 41 T CB 1.755 70.631 68.868 0.013 0.000 1.259 41 T HN 0.406 nan 8.240 nan 0.000 0.520 42 T N 1.249 115.814 114.554 0.018 0.000 2.779 42 T HA 0.765 5.117 4.350 0.003 0.000 0.280 42 T C -0.436 174.273 174.700 0.014 0.000 0.987 42 T CA -0.515 61.596 62.100 0.020 0.000 0.966 42 T CB 1.061 69.939 68.868 0.017 0.000 0.933 42 T HN 0.993 nan 8.240 nan 0.000 0.442 43 A N 2.506 125.334 122.820 0.013 0.000 2.469 43 A HA 0.906 5.228 4.320 0.003 0.000 0.299 43 A C -0.533 177.054 177.584 0.005 0.000 1.098 43 A CA -0.766 51.274 52.037 0.006 0.000 0.737 43 A CB 1.704 20.703 19.000 -0.001 0.000 1.312 43 A HN 0.665 nan 8.150 nan 0.000 0.414 44 S N 0.113 115.814 115.700 0.002 0.000 2.536 44 S HA 0.588 5.060 4.470 0.003 0.000 0.287 44 S C -0.963 173.636 174.600 -0.002 0.000 1.101 44 S CA -0.487 57.714 58.200 0.002 0.000 0.950 44 S CB 1.232 64.435 63.200 0.005 0.000 1.056 44 S HN 0.556 nan 8.310 nan 0.000 0.481 45 L N 3.150 124.371 121.223 -0.003 0.000 2.260 45 L HA 0.611 4.953 4.340 0.003 0.000 0.289 45 L C -0.234 176.636 176.870 0.000 0.000 1.057 45 L CA -0.644 54.193 54.840 -0.004 0.000 0.811 45 L CB 1.005 43.060 42.059 -0.007 0.000 1.184 45 L HN 0.465 nan 8.230 nan 0.000 0.429 46 V N 1.435 121.349 119.914 0.001 0.000 2.735 46 V HA 0.589 4.710 4.120 0.003 0.000 0.310 46 V C 0.201 176.296 176.094 0.002 0.000 1.061 46 V CA -0.418 61.883 62.300 0.002 0.000 0.913 46 V CB 2.140 33.965 31.823 0.002 0.000 1.005 46 V HN 0.784 nan 8.190 nan 0.000 0.428 47 T N 3.125 117.681 114.554 0.003 0.000 2.884 47 T HA 0.432 4.784 4.350 0.003 0.000 0.298 47 T C 0.657 175.359 174.700 0.002 0.000 0.998 47 T CA -0.375 61.726 62.100 0.003 0.000 1.124 47 T CB 1.110 69.979 68.868 0.002 0.000 0.931 47 T HN 0.789 nan 8.240 nan 0.000 0.531 48 R N 0.728 121.229 120.500 0.002 0.000 2.276 48 R HA 0.182 4.524 4.340 0.003 0.000 0.196 48 R C 0.883 177.184 176.300 0.001 0.000 0.961 48 R CA 0.362 56.464 56.100 0.002 0.000 1.024 48 R CB 0.116 30.417 30.300 0.003 0.000 0.940 48 R HN 0.922 nan 8.270 nan 0.000 0.480 49 E N -1.604 118.597 120.200 0.001 0.000 2.446 49 E HA 0.653 5.004 4.350 0.003 0.000 0.276 49 E C -1.333 175.266 176.600 -0.001 0.000 0.969 49 E CA -1.264 55.136 56.400 -0.000 0.000 0.800 49 E CB 1.169 30.869 29.700 -0.000 0.000 1.341 49 E HN -0.076 nan 8.360 nan 0.000 0.460 50 A N 0.128 122.947 122.820 -0.002 0.000 2.322 50 A HA 0.811 5.133 4.320 0.003 0.000 0.269 50 A C 0.363 177.944 177.584 -0.004 0.000 1.094 50 A CA 0.485 52.520 52.037 -0.003 0.000 0.807 50 A CB 0.638 19.636 19.000 -0.004 0.000 1.047 50 A HN 0.945 nan 8.150 nan 0.000 0.487 51 G N -1.267 107.530 108.800 -0.004 0.000 2.317 51 G HA2 0.476 4.437 3.960 0.003 0.000 0.293 51 G HA3 0.476 4.437 3.960 0.003 0.000 0.293 51 G C -1.636 173.261 174.900 -0.006 0.000 1.287 51 G CA -0.117 44.980 45.100 -0.006 0.000 0.850 51 G HN 1.166 nan 8.290 nan 0.000 0.515 52 V N 0.189 120.097 119.914 -0.009 0.000 2.483 52 V HA 0.651 4.773 4.120 0.003 0.000 0.295 52 V C 0.390 176.476 176.094 -0.013 0.000 1.035 52 V CA -0.712 61.581 62.300 -0.012 0.000 0.896 52 V CB 1.351 33.164 31.823 -0.018 0.000 0.986 52 V HN 1.079 nan 8.190 nan 0.000 0.447 53 V N 4.893 124.803 119.914 -0.007 0.000 2.509 53 V HA 0.925 5.046 4.120 0.003 0.000 0.284 53 V C 0.118 176.214 176.094 0.003 0.000 1.047 53 V CA 0.278 62.579 62.300 0.001 0.000 0.952 53 V CB 1.175 33.004 31.823 0.010 0.000 0.988 53 V HN 1.241 nan 8.190 nan 0.000 0.469 54 A N 4.172 127.003 122.820 0.019 0.000 2.566 54 A HA 0.748 5.070 4.320 0.003 0.000 0.297 54 A C 0.410 178.057 177.584 0.106 0.000 1.059 54 A CA 0.050 52.117 52.037 0.048 0.000 0.691 54 A CB 1.325 20.311 19.000 -0.024 0.000 1.282 54 A HN 2.403 nan 8.150 nan 0.000 0.401 55 G N 0.179 109.095 108.800 0.194 0.000 2.159 55 G HA2 -0.083 3.878 3.960 0.003 0.000 0.227 55 G HA3 -0.083 3.878 3.960 0.003 0.000 0.227 55 G C 0.626 175.563 174.900 0.062 0.000 0.986 55 G CA 0.387 45.570 45.100 0.138 0.000 0.651 55 G HN 1.124 nan 8.290 nan 0.000 0.523 56 L N 1.362 122.621 121.223 0.060 0.000 2.079 56 L HA 0.031 4.373 4.340 0.003 0.000 0.210 56 L C 2.364 179.240 176.870 0.010 0.000 1.081 56 L CA 2.461 57.318 54.840 0.029 0.000 0.752 56 L CB -0.580 41.499 42.059 0.034 0.000 0.896 56 L HN 0.331 nan 8.230 nan 0.000 0.433 57 D N -1.048 119.356 120.400 0.007 0.000 2.178 57 D HA -0.121 4.521 4.640 0.003 0.000 0.201 57 D C 2.314 178.592 176.300 -0.037 0.000 0.980 57 D CA 1.008 54.998 54.000 -0.017 0.000 0.842 57 D CB 0.004 40.779 40.800 -0.043 0.000 0.948 57 D HN 0.199 nan 8.370 nan 0.000 0.472 58 V N 1.520 121.407 119.914 -0.045 0.000 2.490 58 V HA -0.213 3.909 4.120 0.003 0.000 0.250 58 V C 2.544 178.609 176.094 -0.048 0.000 1.061 58 V CA 1.582 63.850 62.300 -0.053 0.000 1.064 58 V CB -0.709 31.087 31.823 -0.045 0.000 0.670 58 V HN 0.167 nan 8.190 nan 0.000 0.461 59 A N -0.074 122.720 122.820 -0.044 0.000 1.873 59 A HA -0.113 4.209 4.320 0.003 0.000 0.215 59 A C 2.098 179.616 177.584 -0.109 0.000 1.186 59 A CA 1.464 53.460 52.037 -0.067 0.000 0.616 59 A CB -0.498 18.469 19.000 -0.056 0.000 0.823 59 A HN 0.380 nan 8.150 nan 0.000 0.442 60 L N -0.082 121.091 121.223 -0.084 0.000 2.012 60 L HA -0.136 4.206 4.340 0.003 0.000 0.210 60 L C 2.498 179.336 176.870 -0.054 0.000 1.073 60 L CA 1.458 56.246 54.840 -0.086 0.000 0.748 60 L CB -1.301 40.778 42.059 0.035 0.000 0.891 60 L HN 0.378 nan 8.230 nan 0.000 0.431 61 L N -1.256 119.949 121.223 -0.031 0.000 2.131 61 L HA -0.220 4.122 4.340 0.003 0.000 0.210 61 L C 2.264 179.113 176.870 -0.034 0.000 1.092 61 L CA 1.335 56.164 54.840 -0.019 0.000 0.759 61 L CB -0.870 41.169 42.059 -0.033 0.000 0.903 61 L HN 0.303 nan 8.230 nan 0.000 0.435 62 T N -0.215 114.300 114.554 -0.063 0.000 2.904 62 T HA -0.085 4.267 4.350 0.003 0.000 0.267 62 T C 1.862 176.512 174.700 -0.084 0.000 1.059 62 T CA 0.730 62.791 62.100 -0.066 0.000 1.137 62 T CB 0.008 68.834 68.868 -0.069 0.000 0.879 62 T HN 0.026 nan 8.240 nan 0.000 0.467 63 L N 1.824 122.950 121.223 -0.161 0.000 2.072 63 L HA 0.095 4.436 4.340 0.003 0.000 0.205 63 L C 2.189 179.048 176.870 -0.020 0.000 1.079 63 L CA 1.343 56.044 54.840 -0.231 0.000 0.752 63 L CB -1.418 40.202 42.059 -0.732 0.000 0.906 63 L HN 0.165 nan 8.230 nan 0.000 0.436 64 N N -0.055 118.692 118.700 0.078 0.000 2.104 64 N HA -0.230 4.511 4.740 0.003 0.000 0.190 64 N C 1.859 177.416 175.510 0.079 0.000 1.024 64 N CA 1.177 54.328 53.050 0.169 0.000 0.853 64 N CB -0.066 38.496 38.487 0.126 0.000 1.008 64 N HN 0.311 nan 8.380 nan 0.000 0.424 65 E N 0.222 120.442 120.200 0.032 0.000 2.106 65 E HA -0.022 4.330 4.350 0.003 0.000 0.192 65 E C 1.667 178.276 176.600 0.014 0.000 0.984 65 E CA 0.633 57.042 56.400 0.015 0.000 0.806 65 E CB 0.082 29.780 29.700 -0.003 0.000 0.750 65 E HN 0.109 nan 8.360 nan 0.000 0.458 66 V N -0.242 119.677 119.914 0.009 0.000 2.685 66 V HA -0.007 4.115 4.120 0.003 0.000 0.244 66 V C 1.912 178.023 176.094 0.028 0.000 1.054 66 V CA 1.051 63.355 62.300 0.008 0.000 1.076 66 V CB -0.078 31.739 31.823 -0.011 0.000 0.725 66 V HN 0.232 nan 8.190 nan 0.000 0.467 67 L N -0.333 120.924 121.223 0.058 0.000 2.701 67 L HA 0.582 4.924 4.340 0.003 0.000 0.238 67 L C 1.038 177.976 176.870 0.112 0.000 1.106 67 L CA 0.604 55.501 54.840 0.095 0.000 0.898 67 L CB 0.137 42.288 42.059 0.153 0.000 1.188 67 L HN 0.466 nan 8.230 nan 0.000 0.508 68 G N 0.106 108.976 108.800 0.118 0.000 2.716 68 G HA2 -0.243 3.718 3.960 0.003 0.000 0.686 68 G HA3 -0.243 3.718 3.960 0.003 0.000 0.686 68 G C 0.463 175.430 174.900 0.110 0.000 1.337 68 G CA -0.215 44.938 45.100 0.089 0.000 0.829 68 G HN 0.025 nan 8.290 nan 0.000 0.599 69 T N 0.843 115.425 114.554 0.047 0.000 2.653 69 T HA -0.205 4.147 4.350 0.003 0.000 0.268 69 T C 1.806 176.370 174.700 -0.227 0.000 1.035 69 T CA 1.913 63.980 62.100 -0.055 0.000 1.154 69 T CB -0.203 68.636 68.868 -0.049 0.000 0.862 69 T HN 0.616 nan 8.240 nan 0.000 0.441 70 N N 0.841 119.466 118.700 -0.126 0.000 2.322 70 N HA 0.182 4.924 4.740 0.003 0.000 0.216 70 N C 1.380 176.834 175.510 -0.093 0.000 1.144 70 N CA 0.119 53.086 53.050 -0.138 0.000 0.830 70 N CB 0.228 38.670 38.487 -0.076 0.000 1.034 70 N HN 0.517 nan 8.380 nan 0.000 0.484 71 G N -0.434 108.336 108.800 -0.050 0.000 2.986 71 G HA2 0.087 4.048 3.960 0.003 0.000 0.213 71 G HA3 0.087 4.048 3.960 0.003 0.000 0.213 71 G C 0.021 175.012 174.900 0.152 0.000 1.156 71 G CA 0.185 45.330 45.100 0.075 0.000 0.763 71 G HN 0.369 nan 8.290 nan 0.000 0.547 72 Y N -2.219 118.080 120.300 -0.001 0.000 2.705 72 Y HA 0.806 5.357 4.550 0.002 0.000 0.332 72 Y C -0.950 174.950 175.900 -0.000 0.000 1.221 72 Y CA -2.334 55.766 58.100 -0.001 0.000 1.059 72 Y CB 1.119 39.579 38.460 -0.001 0.000 1.298 72 Y HN -0.085 nan 8.280 nan 0.000 0.459 73 R N 1.222 121.797 120.500 0.124 0.000 2.538 73 R HA 0.710 5.052 4.340 0.003 0.000 0.292 73 R C -2.268 174.121 176.300 0.149 0.000 1.008 73 R CA -0.859 55.267 56.100 0.043 0.000 0.896 73 R CB 2.209 32.515 30.300 0.009 0.000 1.187 73 R HN 0.736 nan 8.270 nan 0.000 0.440 74 V N 6.900 126.894 119.914 0.134 0.000 2.353 74 V HA 0.100 4.222 4.120 0.003 0.000 0.264 74 V C 0.888 177.020 176.094 0.064 0.000 1.049 74 V CA -0.423 61.951 62.300 0.123 0.000 0.896 74 V CB 1.151 33.052 31.823 0.131 0.000 1.025 74 V HN 0.750 nan 8.190 nan 0.000 0.475 75 L N 2.495 123.750 121.223 0.053 0.000 2.179 75 L HA 0.253 4.594 4.340 0.003 0.000 0.208 75 L C 0.713 177.600 176.870 0.029 0.000 1.096 75 L CA 1.257 56.117 54.840 0.034 0.000 0.779 75 L CB -0.933 41.143 42.059 0.029 0.000 0.922 75 L HN 0.702 nan 8.230 nan 0.000 0.443 76 D N -1.413 119.006 120.400 0.032 0.000 2.706 76 D HA 0.450 5.091 4.640 0.003 0.000 0.227 76 D C -0.907 175.410 176.300 0.028 0.000 1.233 76 D CA -0.493 53.523 54.000 0.027 0.000 0.768 76 D CB 1.725 42.537 40.800 0.020 0.000 1.490 76 D HN 0.112 nan 8.370 nan 0.000 0.458 77 R N 0.417 120.933 120.500 0.026 0.000 2.692 77 R HA 0.779 5.120 4.340 0.003 0.000 0.269 77 R C -1.727 174.586 176.300 0.022 0.000 1.030 77 R CA -0.914 55.201 56.100 0.025 0.000 0.882 77 R CB 0.964 31.283 30.300 0.032 0.000 1.250 77 R HN 0.136 nan 8.270 nan 0.000 0.465 78 V N 1.030 120.956 119.914 0.021 0.000 2.973 78 V HA 0.325 4.447 4.120 0.003 0.000 0.314 78 V C -0.197 175.911 176.094 0.024 0.000 1.066 78 V CA -0.647 61.664 62.300 0.019 0.000 1.021 78 V CB 1.897 33.729 31.823 0.015 0.000 1.076 78 V HN 0.725 nan 8.190 nan 0.000 0.462 79 E N 1.360 121.573 120.200 0.023 0.000 2.277 79 E HA 0.274 4.626 4.350 0.003 0.000 0.274 79 E C -0.954 175.664 176.600 0.030 0.000 1.022 79 E CA -0.583 55.834 56.400 0.029 0.000 0.853 79 E CB 0.934 30.649 29.700 0.025 0.000 1.086 79 E HN 0.552 nan 8.360 nan 0.000 0.397 80 D N -0.007 120.420 120.400 0.045 0.000 2.455 80 D HA 0.269 4.911 4.640 0.003 0.000 0.241 80 D C 1.059 177.369 176.300 0.016 0.000 1.138 80 D CA 1.455 55.484 54.000 0.048 0.000 0.877 80 D CB 0.558 41.421 40.800 0.105 0.000 1.187 80 D HN 0.638 nan 8.370 nan 0.000 0.451 81 G N 1.359 110.155 108.800 -0.007 0.000 2.176 81 G HA2 -0.122 3.840 3.960 0.003 0.000 0.232 81 G HA3 -0.122 3.840 3.960 0.003 0.000 0.232 81 G C 0.389 175.283 174.900 -0.010 0.000 0.986 81 G CA 0.090 45.177 45.100 -0.022 0.000 0.643 81 G HN 0.807 nan 8.290 nan 0.000 0.522 82 A N 0.602 123.421 122.820 -0.001 0.000 2.401 82 A HA 0.703 5.024 4.320 0.003 0.000 0.259 82 A C 0.771 178.354 177.584 -0.001 0.000 1.103 82 A CA -0.202 51.836 52.037 0.002 0.000 0.789 82 A CB 0.408 19.412 19.000 0.006 0.000 1.035 82 A HN 0.288 nan 8.150 nan 0.000 0.491 83 R N 1.472 121.971 120.500 -0.001 0.000 2.298 83 R HA 0.436 4.777 4.340 0.003 0.000 0.310 83 R C -1.016 175.283 176.300 -0.001 0.000 1.068 83 R CA -0.075 56.024 56.100 -0.002 0.000 0.957 83 R CB 0.927 31.226 30.300 -0.002 0.000 1.003 83 R HN 0.463 nan 8.270 nan 0.000 0.454 84 V N 6.548 126.462 119.914 -0.001 0.000 2.789 84 V HA 0.462 4.583 4.120 0.003 0.000 0.311 84 V C -2.088 174.006 176.094 -0.001 0.000 1.073 84 V CA -1.893 60.407 62.300 0.000 0.000 0.921 84 V CB 2.860 34.684 31.823 0.002 0.000 1.009 84 V HN 0.690 nan 8.190 nan 0.000 0.426 85 P HA 0.462 nan 4.420 nan 0.000 0.281 85 P C -2.995 174.305 177.300 0.000 0.000 1.281 85 P CA -2.362 60.738 63.100 -0.000 0.000 0.811 85 P CB 0.698 32.398 31.700 -0.000 0.000 1.154 86 P HA 0.129 nan 4.420 nan 0.000 0.271 86 P C 0.904 178.205 177.300 0.001 0.000 1.216 86 P CA 1.133 64.234 63.100 0.000 0.000 0.776 86 P CB -0.154 31.546 31.700 -0.000 0.000 0.881 87 G N 0.906 109.707 108.800 0.002 0.000 2.159 87 G HA2 -0.257 3.705 3.960 0.003 0.000 0.256 87 G HA3 -0.257 3.705 3.960 0.003 0.000 0.256 87 G C 0.223 175.124 174.900 0.003 0.000 0.977 87 G CA 0.035 45.136 45.100 0.002 0.000 0.652 87 G HN 0.603 nan 8.290 nan 0.000 0.531 88 E N 0.759 120.961 120.200 0.003 0.000 2.354 88 E HA 0.642 4.994 4.350 0.003 0.000 0.269 88 E C 0.514 177.116 176.600 0.004 0.000 1.036 88 E CA 0.387 56.789 56.400 0.004 0.000 0.876 88 E CB 0.801 30.503 29.700 0.004 0.000 1.009 88 E HN 0.955 nan 8.360 nan 0.000 0.416 89 A N 5.812 128.635 122.820 0.006 0.000 2.316 89 A HA 0.269 4.591 4.320 0.003 0.000 0.311 89 A C 0.766 178.355 177.584 0.008 0.000 1.339 89 A CA -0.411 51.629 52.037 0.006 0.000 0.960 89 A CB -0.123 18.881 19.000 0.007 0.000 1.152 89 A HN 0.824 nan 8.150 nan 0.000 0.547 90 L N 1.728 122.956 121.223 0.007 0.000 2.156 90 L HA 0.144 4.485 4.340 0.003 0.000 0.208 90 L C 0.994 177.871 176.870 0.012 0.000 1.095 90 L CA 0.876 55.722 54.840 0.009 0.000 0.770 90 L CB -0.262 41.802 42.059 0.008 0.000 0.914 90 L HN 0.775 nan 8.230 nan 0.000 0.439 91 M N -0.772 118.834 119.600 0.010 0.000 2.373 91 M HA 0.292 4.774 4.480 0.003 0.000 0.290 91 M C -1.656 174.651 176.300 0.013 0.000 1.143 91 M CA -0.167 55.141 55.300 0.014 0.000 0.949 91 M CB 2.365 34.971 32.600 0.010 0.000 1.756 91 M HN -0.287 nan 8.290 nan 0.000 0.494 92 T N 5.560 120.126 114.554 0.021 0.000 2.770 92 T HA 0.689 5.041 4.350 0.003 0.000 0.283 92 T C -0.647 174.074 174.700 0.036 0.000 0.988 92 T CA -0.443 61.670 62.100 0.022 0.000 0.957 92 T CB 0.867 69.748 68.868 0.021 0.000 0.930 92 T HN 0.525 nan 8.240 nan 0.000 0.443 93 L N 2.106 123.350 121.223 0.036 0.000 2.286 93 L HA 0.707 5.049 4.340 0.003 0.000 0.265 93 L C 0.114 177.020 176.870 0.060 0.000 1.012 93 L CA -1.017 53.862 54.840 0.064 0.000 0.818 93 L CB 1.773 43.860 42.059 0.046 0.000 1.337 93 L HN 0.503 nan 8.230 nan 0.000 0.438 94 E N 0.485 120.738 120.200 0.088 0.000 2.265 94 E HA 0.739 5.091 4.350 0.003 0.000 0.262 94 E C -1.703 174.956 176.600 0.098 0.000 0.889 94 E CA -0.402 56.038 56.400 0.068 0.000 0.789 94 E CB 2.012 31.743 29.700 0.053 0.000 1.221 94 E HN 0.691 nan 8.360 nan 0.000 0.414 95 A N 3.644 126.511 122.820 0.078 0.000 2.586 95 A HA 0.307 4.629 4.320 0.003 0.000 0.290 95 A C -1.211 176.408 177.584 0.058 0.000 1.086 95 A CA -0.763 51.331 52.037 0.096 0.000 0.665 95 A CB 1.574 20.646 19.000 0.120 0.000 1.279 95 A HN 0.589 nan 8.150 nan 0.000 0.423 96 Q N 0.405 120.240 119.800 0.059 0.000 2.263 96 Q HA 0.109 4.451 4.340 0.003 0.000 0.289 96 Q C 0.491 176.507 176.000 0.027 0.000 1.061 96 Q CA 0.953 56.778 55.803 0.037 0.000 0.927 96 Q CB 0.484 29.244 28.738 0.037 0.000 1.154 96 Q HN 0.779 nan 8.270 nan 0.000 0.378 97 T N 4.619 119.184 114.554 0.019 0.000 2.708 97 T HA -0.168 4.183 4.350 0.003 0.000 0.266 97 T C 1.527 176.232 174.700 0.009 0.000 1.037 97 T CA 1.534 63.641 62.100 0.012 0.000 1.146 97 T CB -0.037 68.838 68.868 0.010 0.000 0.865 97 T HN 0.608 nan 8.240 nan 0.000 0.435 98 R N 0.453 120.959 120.500 0.010 0.000 2.091 98 R HA -0.074 4.268 4.340 0.003 0.000 0.238 98 R C 2.880 179.184 176.300 0.006 0.000 1.136 98 R CA 1.422 57.527 56.100 0.008 0.000 0.959 98 R CB -0.731 29.575 30.300 0.010 0.000 0.856 98 R HN 0.476 nan 8.270 nan 0.000 0.437 99 G N 0.767 109.573 108.800 0.009 0.000 2.402 99 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 99 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 99 G C 1.438 176.332 174.900 -0.010 0.000 1.162 99 G CA 0.279 45.383 45.100 0.005 0.000 0.777 99 G HN 0.118 nan 8.290 nan 0.000 0.539 100 L N -0.359 120.857 121.223 -0.012 0.000 2.017 100 L HA -0.059 4.282 4.340 0.003 0.000 0.208 100 L C 2.757 179.614 176.870 -0.021 0.000 1.073 100 L CA 0.487 55.311 54.840 -0.026 0.000 0.745 100 L CB -0.373 41.675 42.059 -0.019 0.000 0.894 100 L HN 0.141 nan 8.230 nan 0.000 0.432 101 L N -0.683 120.534 121.223 -0.010 0.000 2.191 101 L HA -0.161 4.181 4.340 0.003 0.000 0.212 101 L C 2.499 179.365 176.870 -0.006 0.000 1.103 101 L CA 1.771 56.606 54.840 -0.007 0.000 0.769 101 L CB -1.209 40.849 42.059 -0.002 0.000 0.908 101 L HN 0.210 nan 8.230 nan 0.000 0.438 102 T N -1.082 113.468 114.554 -0.006 0.000 2.937 102 T HA 0.007 4.359 4.350 0.003 0.000 0.260 102 T C 1.924 176.617 174.700 -0.010 0.000 1.051 102 T CA 1.006 63.104 62.100 -0.004 0.000 1.141 102 T CB -0.056 68.811 68.868 -0.001 0.000 0.879 102 T HN 0.362 nan 8.240 nan 0.000 0.459 103 A N 1.363 124.170 122.820 -0.021 0.000 1.929 103 A HA -0.027 4.294 4.320 0.003 0.000 0.216 103 A C 2.064 179.629 177.584 -0.031 0.000 1.176 103 A CA 1.685 53.702 52.037 -0.032 0.000 0.628 103 A CB -0.604 18.363 19.000 -0.054 0.000 0.816 103 A HN 0.599 nan 8.150 nan 0.000 0.444 104 E N -0.235 119.948 120.200 -0.029 0.000 2.170 104 E HA -0.397 3.954 4.350 0.003 0.000 0.229 104 E C 2.187 178.776 176.600 -0.017 0.000 1.074 104 E CA 2.254 58.639 56.400 -0.024 0.000 0.930 104 E CB -0.179 29.511 29.700 -0.017 0.000 0.806 104 E HN 0.418 nan 8.360 nan 0.000 0.478 105 R N -0.007 120.486 120.500 -0.011 0.000 2.081 105 R HA -0.067 4.274 4.340 0.003 0.000 0.235 105 R C 2.313 178.608 176.300 -0.008 0.000 1.131 105 R CA 2.340 58.436 56.100 -0.006 0.000 0.960 105 R CB -0.997 29.302 30.300 -0.002 0.000 0.856 105 R HN 0.244 nan 8.270 nan 0.000 0.436 106 T N 1.279 115.826 114.554 -0.012 0.000 2.777 106 T HA -0.135 4.217 4.350 0.003 0.000 0.266 106 T C 1.671 176.359 174.700 -0.020 0.000 1.040 106 T CA 1.704 63.794 62.100 -0.016 0.000 1.141 106 T CB -0.214 68.642 68.868 -0.019 0.000 0.868 106 T HN 0.502 nan 8.240 nan 0.000 0.444 107 M N -0.060 119.525 119.600 -0.025 0.000 2.288 107 M HA 0.072 4.554 4.480 0.003 0.000 0.266 107 M C 1.831 178.122 176.300 -0.014 0.000 1.072 107 M CA 1.392 56.675 55.300 -0.029 0.000 1.132 107 M CB -0.355 32.217 32.600 -0.048 0.000 1.386 107 M HN 0.070 nan 8.290 nan 0.000 0.432 108 L N 2.012 123.229 121.223 -0.010 0.000 2.093 108 L HA -0.078 4.264 4.340 0.003 0.000 0.208 108 L C 2.124 179.002 176.870 0.014 0.000 1.085 108 L CA 1.644 56.484 54.840 0.001 0.000 0.755 108 L CB -1.384 40.674 42.059 -0.001 0.000 0.904 108 L HN 0.406 nan 8.230 nan 0.000 0.435 109 N N -0.925 117.782 118.700 0.012 0.000 2.188 109 N HA -0.135 4.607 4.740 0.003 0.000 0.184 109 N C 1.728 177.263 175.510 0.042 0.000 1.018 109 N CA 0.834 53.897 53.050 0.022 0.000 0.858 109 N CB -0.165 38.323 38.487 0.002 0.000 0.989 109 N HN 0.139 nan 8.380 nan 0.000 0.426 110 L N 0.558 121.797 121.223 0.026 0.000 2.007 110 L HA 0.001 4.343 4.340 0.003 0.000 0.205 110 L C 2.243 179.159 176.870 0.077 0.000 1.073 110 L CA 0.919 55.785 54.840 0.044 0.000 0.744 110 L CB -1.225 40.839 42.059 0.009 0.000 0.898 110 L HN -0.067 nan 8.230 nan 0.000 0.435 111 V N 0.215 120.156 119.914 0.045 0.000 2.380 111 V HA -0.233 3.889 4.120 0.003 0.000 0.251 111 V C 2.592 178.715 176.094 0.047 0.000 1.063 111 V CA 1.764 64.089 62.300 0.043 0.000 1.055 111 V CB -1.373 30.462 31.823 0.021 0.000 0.657 111 V HN 0.580 nan 8.190 nan 0.000 0.455 112 G N -1.269 107.563 108.800 0.053 0.000 2.394 112 G HA2 -0.282 3.680 3.960 0.003 0.000 0.215 112 G HA3 -0.282 3.680 3.960 0.003 0.000 0.215 112 G C 1.419 176.355 174.900 0.060 0.000 1.165 112 G CA 1.059 46.187 45.100 0.047 0.000 0.784 112 G HN 0.629 nan 8.290 nan 0.000 0.535 113 H N 0.622 119.695 119.070 0.005 0.000 2.276 113 H HA 0.103 4.661 4.556 0.004 0.000 0.301 113 H C 2.573 177.906 175.328 0.007 0.000 1.073 113 H CA 1.435 57.487 56.048 0.005 0.000 1.311 113 H CB -0.302 29.462 29.762 0.003 0.000 1.379 113 H HN 0.202 nan 8.280 nan 0.000 0.494 114 L N -0.479 120.784 121.223 0.066 0.000 2.127 114 L HA -0.172 4.170 4.340 0.003 0.000 0.211 114 L C 2.449 179.295 176.870 -0.040 0.000 1.089 114 L CA 1.362 56.211 54.840 0.015 0.000 0.757 114 L CB -0.451 41.672 42.059 0.108 0.000 0.899 114 L HN 0.279 nan 8.230 nan 0.000 0.434 115 S N 0.000 115.686 115.700 -0.024 0.000 2.414 115 S HA -0.034 4.438 4.470 0.003 0.000 0.227 115 S C 2.063 176.632 174.600 -0.053 0.000 1.022 115 S CA 0.935 59.117 58.200 -0.029 0.000 0.958 115 S CB -0.234 62.962 63.200 -0.007 0.000 0.797 115 S HN 0.587 nan 8.310 nan 0.000 0.493 116 G N 1.754 110.507 108.800 -0.079 0.000 2.422 116 G HA2 -0.135 3.827 3.960 0.003 0.000 0.218 116 G HA3 -0.135 3.827 3.960 0.003 0.000 0.218 116 G C 1.321 176.158 174.900 -0.106 0.000 1.146 116 G CA 0.559 45.607 45.100 -0.087 0.000 0.769 116 G HN 0.461 nan 8.290 nan 0.000 0.547 117 I N 1.222 121.692 120.570 -0.167 0.000 2.163 117 I HA -0.137 4.034 4.170 0.003 0.000 0.240 117 I C 3.283 179.346 176.117 -0.090 0.000 1.081 117 I CA 1.016 62.226 61.300 -0.150 0.000 1.353 117 I CB -0.201 37.688 38.000 -0.185 0.000 1.054 117 I HN 0.237 nan 8.210 nan 0.000 0.407 118 A N 0.107 122.875 122.820 -0.086 0.000 1.972 118 A HA -0.191 4.131 4.320 0.003 0.000 0.219 118 A C 2.340 179.903 177.584 -0.034 0.000 1.169 118 A CA 2.336 54.331 52.037 -0.071 0.000 0.635 118 A CB -0.996 17.954 19.000 -0.083 0.000 0.810 118 A HN 0.406 nan 8.150 nan 0.000 0.446 119 T N 0.093 114.631 114.554 -0.027 0.000 2.777 119 T HA 0.049 4.401 4.350 0.003 0.000 0.266 119 T C 2.254 176.969 174.700 0.025 0.000 1.040 119 T CA 1.421 63.518 62.100 -0.006 0.000 1.141 119 T CB -0.383 68.479 68.868 -0.011 0.000 0.868 119 T HN 0.581 nan 8.240 nan 0.000 0.444 120 A N 1.408 124.250 122.820 0.036 0.000 1.898 120 A HA -0.100 4.221 4.320 0.003 0.000 0.216 120 A C 2.552 180.272 177.584 0.226 0.000 1.181 120 A CA 1.977 54.085 52.037 0.119 0.000 0.620 120 A CB -1.280 17.778 19.000 0.097 0.000 0.819 120 A HN 0.454 nan 8.150 nan 0.000 0.442 121 T N 0.520 115.138 114.554 0.107 0.000 2.684 121 T HA -0.095 4.256 4.350 0.003 0.000 0.267 121 T C 2.172 176.956 174.700 0.140 0.000 1.036 121 T CA 1.725 63.882 62.100 0.094 0.000 1.148 121 T CB -0.476 68.384 68.868 -0.012 0.000 0.863 121 T HN 0.604 nan 8.240 nan 0.000 0.436 122 A N 1.164 124.032 122.820 0.079 0.000 2.019 122 A HA 0.196 4.517 4.320 0.003 0.000 0.219 122 A C 2.575 180.201 177.584 0.071 0.000 1.164 122 A CA 1.691 53.764 52.037 0.059 0.000 0.644 122 A CB -0.873 18.140 19.000 0.022 0.000 0.805 122 A HN 0.517 nan 8.150 nan 0.000 0.449 123 A N -1.511 121.357 122.820 0.080 0.000 1.929 123 A HA -0.065 4.256 4.320 0.003 0.000 0.216 123 A C 1.908 179.478 177.584 -0.024 0.000 1.176 123 A CA 1.185 53.221 52.037 -0.002 0.000 0.628 123 A CB -0.723 18.243 19.000 -0.056 0.000 0.816 123 A HN 0.716 nan 8.150 nan 0.000 0.444 124 W N -0.390 120.898 121.300 -0.020 0.000 2.409 124 W HA -0.065 4.597 4.660 0.003 0.000 0.299 124 W C 2.298 178.812 176.519 -0.008 0.000 1.203 124 W CA 1.309 58.645 57.345 -0.015 0.000 1.298 124 W CB -0.506 28.940 29.460 -0.023 0.000 1.127 124 W HN 0.105 nan 8.180 nan 0.000 0.528 125 V N 0.482 120.531 119.914 0.226 0.000 2.343 125 V HA -0.303 3.818 4.120 0.003 0.000 0.247 125 V C 1.788 177.927 176.094 0.076 0.000 1.051 125 V CA 2.194 64.570 62.300 0.127 0.000 1.036 125 V CB -0.796 31.077 31.823 0.083 0.000 0.654 125 V HN 0.077 nan 8.190 nan 0.000 0.451 126 D N 0.306 120.735 120.400 0.048 0.000 2.178 126 D HA -0.092 4.549 4.640 0.003 0.000 0.202 126 D C 2.218 178.521 176.300 0.005 0.000 0.974 126 D CA 1.497 55.506 54.000 0.016 0.000 0.841 126 D CB -0.280 40.518 40.800 -0.003 0.000 0.953 126 D HN 0.446 nan 8.370 nan 0.000 0.478 127 A N 0.726 123.541 122.820 -0.007 0.000 1.933 127 A HA -0.129 4.193 4.320 0.003 0.000 0.218 127 A C 2.141 179.735 177.584 0.016 0.000 1.175 127 A CA 1.709 53.727 52.037 -0.031 0.000 0.628 127 A CB -0.445 18.486 19.000 -0.114 0.000 0.814 127 A HN 0.250 nan 8.150 nan 0.000 0.444 128 V N -2.299 117.650 119.914 0.057 0.000 3.421 128 V HA 0.301 4.422 4.120 0.003 0.000 0.316 128 V C 0.665 176.786 176.094 0.045 0.000 1.347 128 V CA -0.012 62.328 62.300 0.067 0.000 1.183 128 V CB -1.306 30.580 31.823 0.104 0.000 1.092 128 V HN 0.472 nan 8.190 nan 0.000 0.433 129 R N 1.185 121.704 120.500 0.032 0.000 2.698 129 R HA 0.421 4.763 4.340 0.003 0.000 0.266 129 R C 1.337 177.647 176.300 0.016 0.000 1.026 129 R CA 1.336 57.449 56.100 0.021 0.000 1.102 129 R CB 0.129 30.438 30.300 0.014 0.000 0.978 129 R HN 0.948 nan 8.270 nan 0.000 0.436 130 G N 1.529 110.336 108.800 0.012 0.000 2.143 130 G HA2 -0.251 3.711 3.960 0.003 0.000 0.248 130 G HA3 -0.251 3.711 3.960 0.003 0.000 0.248 130 G C -0.000 174.905 174.900 0.009 0.000 0.991 130 G CA 0.479 45.584 45.100 0.009 0.000 0.689 130 G HN 0.710 nan 8.290 nan 0.000 0.522 131 T N -1.263 113.298 114.554 0.012 0.000 2.864 131 T HA 0.586 4.938 4.350 0.003 0.000 0.289 131 T C 1.257 175.956 174.700 -0.002 0.000 1.082 131 T CA -0.051 62.055 62.100 0.010 0.000 1.009 131 T CB 1.391 70.275 68.868 0.026 0.000 1.234 131 T HN 0.348 nan 8.240 nan 0.000 0.526 132 K N 0.183 120.573 120.400 -0.016 0.000 2.374 132 K HA 0.545 4.866 4.320 0.003 0.000 0.196 132 K C 0.708 177.268 176.600 -0.066 0.000 1.023 132 K CA -0.263 56.000 56.287 -0.041 0.000 1.103 132 K CB 0.373 32.839 32.500 -0.056 0.000 0.848 132 K HN 0.439 nan 8.250 nan 0.000 0.528 133 A N 1.988 124.783 122.820 -0.041 0.000 2.498 133 A HA 0.216 4.538 4.320 0.003 0.000 0.239 133 A C -0.745 176.837 177.584 -0.003 0.000 1.068 133 A CA -0.031 51.981 52.037 -0.042 0.000 0.766 133 A CB 0.196 19.209 19.000 0.023 0.000 1.003 133 A HN 0.333 nan 8.150 nan 0.000 0.497 134 K N 1.378 121.789 120.400 0.019 0.000 2.259 134 K HA 0.568 4.890 4.320 0.003 0.000 0.249 134 K C -0.687 176.013 176.600 0.168 0.000 0.942 134 K CA -0.498 55.858 56.287 0.115 0.000 0.816 134 K CB 1.696 34.309 32.500 0.189 0.000 1.155 134 K HN 0.522 nan 8.250 nan 0.000 0.428 135 I N 3.033 123.662 120.570 0.099 0.000 2.365 135 I HA 0.336 4.507 4.170 0.003 0.000 0.291 135 I C 0.275 176.382 176.117 -0.018 0.000 1.004 135 I CA -0.287 61.031 61.300 0.031 0.000 1.311 135 I CB 0.792 38.806 38.000 0.023 0.000 1.401 135 I HN 0.491 nan 8.210 nan 0.000 0.491 136 R N 3.540 123.994 120.500 -0.078 0.000 2.888 136 R HA 0.455 4.797 4.340 0.003 0.000 0.266 136 R C -0.913 175.318 176.300 -0.116 0.000 1.020 136 R CA -0.838 55.199 56.100 -0.106 0.000 0.963 136 R CB 2.125 32.316 30.300 -0.183 0.000 1.197 136 R HN 0.606 nan 8.270 nan 0.000 0.481 137 D N -0.591 119.767 120.400 -0.070 0.000 2.567 137 D HA 0.405 5.047 4.640 0.003 0.000 0.275 137 D C 0.270 176.552 176.300 -0.031 0.000 1.195 137 D CA -0.376 53.577 54.000 -0.077 0.000 1.087 137 D CB 0.476 41.239 40.800 -0.062 0.000 1.165 137 D HN 0.548 nan 8.370 nan 0.000 0.609 138 T N -4.476 110.041 114.554 -0.060 0.000 2.626 138 T HA 0.475 4.826 4.350 0.003 0.000 0.279 138 T C 0.327 174.990 174.700 -0.062 0.000 0.983 138 T CA -0.997 61.047 62.100 -0.093 0.000 1.059 138 T CB 1.160 69.982 68.868 -0.077 0.000 1.396 138 T HN 0.289 nan 8.240 nan 0.000 0.519 139 R N 0.083 120.541 120.500 -0.069 0.000 2.388 139 R HA 0.226 4.568 4.340 0.003 0.000 0.247 139 R C 0.148 176.448 176.300 0.000 0.000 0.931 139 R CA -0.108 55.974 56.100 -0.030 0.000 1.082 139 R CB 0.124 30.397 30.300 -0.046 0.000 1.135 139 R HN 0.445 nan 8.270 nan 0.000 0.525 140 K N 1.934 122.346 120.400 0.020 0.000 2.502 140 K HA 0.049 4.371 4.320 0.003 0.000 0.244 140 K C -0.021 176.631 176.600 0.088 0.000 1.249 140 K CA 0.055 56.382 56.287 0.066 0.000 1.193 140 K CB 0.375 32.969 32.500 0.156 0.000 1.674 140 K HN 0.083 nan 8.250 nan 0.000 0.302 141 T N -2.205 112.383 114.554 0.057 0.000 2.948 141 T HA 0.410 4.762 4.350 0.003 0.000 0.285 141 T C -0.007 174.727 174.700 0.057 0.000 1.019 141 T CA -1.145 60.993 62.100 0.063 0.000 1.013 141 T CB 1.288 70.188 68.868 0.053 0.000 1.117 141 T HN -0.069 nan 8.240 nan 0.000 0.533 142 L N 2.622 123.879 121.223 0.056 0.000 2.326 142 L HA 0.429 4.771 4.340 0.003 0.000 0.278 142 L C -1.986 174.892 176.870 0.013 0.000 1.092 142 L CA -2.442 52.415 54.840 0.028 0.000 0.810 142 L CB 0.460 42.521 42.059 0.005 0.000 1.153 142 L HN 0.596 nan 8.230 nan 0.000 0.439 143 P HA 0.110 nan 4.420 nan 0.000 0.262 143 P C 0.717 178.015 177.300 -0.004 0.000 1.199 143 P CA 0.580 63.685 63.100 0.008 0.000 0.763 143 P CB 0.710 32.413 31.700 0.005 0.000 0.790 144 G N 2.910 111.712 108.800 0.004 0.000 2.194 144 G HA2 -0.239 3.723 3.960 0.003 0.000 0.236 144 G HA3 -0.239 3.723 3.960 0.003 0.000 0.236 144 G C 0.407 175.286 174.900 -0.034 0.000 0.987 144 G CA 0.055 45.149 45.100 -0.010 0.000 0.635 144 G HN 0.502 nan 8.290 nan 0.000 0.520 145 L N -0.097 121.109 121.223 -0.028 0.000 3.016 145 L HA 0.378 4.719 4.340 0.003 0.000 0.267 145 L C 2.185 179.044 176.870 -0.019 0.000 1.182 145 L CA 0.263 55.079 54.840 -0.040 0.000 0.997 145 L CB 0.275 42.306 42.059 -0.047 0.000 1.354 145 L HN 0.229 nan 8.230 nan 0.000 0.569 146 R N 1.598 122.098 120.500 0.000 0.000 2.083 146 R HA -0.198 4.144 4.340 0.003 0.000 0.237 146 R C 2.240 178.532 176.300 -0.013 0.000 1.137 146 R CA 1.969 58.089 56.100 0.034 0.000 0.951 146 R CB -0.105 30.257 30.300 0.102 0.000 0.851 146 R HN 0.336 nan 8.270 nan 0.000 0.434 147 A N 0.855 123.561 122.820 -0.190 0.000 1.933 147 A HA -0.092 4.229 4.320 0.003 0.000 0.218 147 A C 2.216 179.666 177.584 -0.224 0.000 1.175 147 A CA 1.277 53.057 52.037 -0.429 0.000 0.628 147 A CB -0.454 17.744 19.000 -1.337 0.000 0.814 147 A HN 0.371 nan 8.150 nan 0.000 0.444 148 L N -1.033 120.093 121.223 -0.161 0.000 2.072 148 L HA -0.203 4.139 4.340 0.003 0.000 0.205 148 L C 2.868 179.794 176.870 0.093 0.000 1.079 148 L CA 1.346 56.171 54.840 -0.025 0.000 0.752 148 L CB -0.670 41.366 42.059 -0.038 0.000 0.906 148 L HN 0.474 nan 8.230 nan 0.000 0.436 149 Q N -0.007 119.833 119.800 0.067 0.000 2.124 149 Q HA -0.236 4.106 4.340 0.003 0.000 0.202 149 Q C 2.166 178.189 176.000 0.039 0.000 0.977 149 Q CA 1.327 57.173 55.803 0.072 0.000 0.850 149 Q CB -0.034 28.754 28.738 0.083 0.000 0.901 149 Q HN 0.219 nan 8.270 nan 0.000 0.429 150 K N 0.217 120.648 120.400 0.052 0.000 2.097 150 K HA -0.176 4.146 4.320 0.003 0.000 0.205 150 K C 1.764 178.401 176.600 0.062 0.000 1.050 150 K CA 1.016 57.337 56.287 0.056 0.000 0.938 150 K CB -0.336 32.225 32.500 0.101 0.000 0.718 150 K HN 0.236 nan 8.250 nan 0.000 0.442 151 Y N 0.317 120.597 120.300 -0.034 0.000 2.181 151 Y HA -0.168 4.384 4.550 0.003 0.000 0.288 151 Y C 1.856 177.741 175.900 -0.025 0.000 1.146 151 Y CA 1.579 59.659 58.100 -0.033 0.000 1.164 151 Y CB -0.618 37.801 38.460 -0.067 0.000 0.982 151 Y HN 0.053 nan 8.280 nan 0.000 0.515 152 A N 0.218 122.941 122.820 -0.162 0.000 1.933 152 A HA -0.170 4.152 4.320 0.003 0.000 0.218 152 A C 2.409 179.866 177.584 -0.212 0.000 1.175 152 A CA 2.333 54.228 52.037 -0.237 0.000 0.628 152 A CB -1.680 17.276 19.000 -0.073 0.000 0.814 152 A HN 0.683 nan 8.150 nan 0.000 0.444 153 V N -1.362 118.468 119.914 -0.139 0.000 2.515 153 V HA -0.178 3.944 4.120 0.003 0.000 0.250 153 V C 2.186 178.207 176.094 -0.120 0.000 1.058 153 V CA 2.282 64.514 62.300 -0.114 0.000 1.064 153 V CB -0.808 30.960 31.823 -0.093 0.000 0.675 153 V HN 0.540 nan 8.190 nan 0.000 0.461 154 R N 0.011 120.423 120.500 -0.148 0.000 2.075 154 R HA -0.101 4.240 4.340 0.003 0.000 0.232 154 R C 2.454 178.646 176.300 -0.179 0.000 1.126 154 R CA 2.059 58.079 56.100 -0.134 0.000 0.963 154 R CB -0.675 29.555 30.300 -0.116 0.000 0.858 154 R HN 0.644 nan 8.270 nan 0.000 0.435 155 T N -0.688 113.676 114.554 -0.317 0.000 2.803 155 T HA -0.113 4.239 4.350 0.003 0.000 0.269 155 T C 1.618 176.231 174.700 -0.145 0.000 1.052 155 T CA 1.395 63.327 62.100 -0.280 0.000 1.136 155 T CB -0.280 68.343 68.868 -0.409 0.000 0.864 155 T HN 0.492 nan 8.240 nan 0.000 0.467 156 G N -0.125 108.600 108.800 -0.124 0.000 2.744 156 G HA2 0.339 4.301 3.960 0.003 0.000 0.211 156 G HA3 0.339 4.301 3.960 0.003 0.000 0.211 156 G C 1.139 176.018 174.900 -0.034 0.000 1.143 156 G CA 0.550 45.612 45.100 -0.064 0.000 0.788 156 G HN 0.790 nan 8.290 nan 0.000 0.534 157 G N -1.672 107.101 108.800 -0.044 0.000 2.184 157 G HA2 0.032 3.994 3.960 0.003 0.000 0.206 157 G HA3 0.032 3.994 3.960 0.003 0.000 0.206 157 G C 0.718 175.615 174.900 -0.006 0.000 0.995 157 G CA 0.147 45.237 45.100 -0.017 0.000 0.651 157 G HN 0.948 nan 8.290 nan 0.000 0.511 158 G N -0.922 107.864 108.800 -0.023 0.000 2.588 158 G HA2 0.694 4.655 3.960 0.003 0.000 0.281 158 G HA3 0.694 4.655 3.960 0.003 0.000 0.281 158 G C 0.091 174.981 174.900 -0.016 0.000 1.236 158 G CA 0.250 45.338 45.100 -0.019 0.000 0.969 158 G HN 1.605 nan 8.290 nan 0.000 0.504 159 V N -0.644 119.261 119.914 -0.015 0.000 2.588 159 V HA 0.518 4.639 4.120 0.003 0.000 0.304 159 V C -0.686 175.378 176.094 -0.051 0.000 1.042 159 V CA -1.426 60.865 62.300 -0.016 0.000 0.877 159 V CB 1.552 33.390 31.823 0.024 0.000 0.996 159 V HN 0.595 nan 8.190 nan 0.000 0.425 160 N N 3.427 122.110 118.700 -0.029 0.000 2.479 160 N HA 0.251 4.993 4.740 0.003 0.000 0.257 160 N C -0.181 175.306 175.510 -0.038 0.000 1.232 160 N CA 0.257 53.302 53.050 -0.008 0.000 0.920 160 N CB 0.627 39.137 38.487 0.039 0.000 1.105 160 N HN 1.025 nan 8.380 nan 0.000 0.444 161 H N 0.171 119.184 119.070 -0.096 0.000 3.188 161 H HA 0.311 4.869 4.556 0.003 0.000 0.204 161 H C 0.376 175.663 175.328 -0.067 0.000 1.565 161 H CA -0.851 55.122 56.048 -0.125 0.000 1.695 161 H CB 0.849 30.531 29.762 -0.133 0.000 1.392 161 H HN 0.506 nan 8.280 nan 0.000 0.965 162 R N 0.696 121.387 120.500 0.318 0.000 2.641 162 R HA 0.089 4.431 4.340 0.003 0.000 0.269 162 R C 0.100 176.438 176.300 0.063 0.000 1.074 162 R CA -0.146 56.028 56.100 0.123 0.000 1.133 162 R CB 0.439 30.789 30.300 0.083 0.000 1.029 162 R HN 0.533 nan 8.270 nan 0.000 0.488 163 L N 0.647 121.902 121.223 0.054 0.000 2.416 163 L HA 0.266 4.608 4.340 0.003 0.000 0.216 163 L C 1.117 178.016 176.870 0.048 0.000 1.098 163 L CA 0.734 55.621 54.840 0.078 0.000 0.840 163 L CB 0.000 42.113 42.059 0.090 0.000 0.981 163 L HN 0.997 nan 8.230 nan 0.000 0.462 164 G N -1.724 107.080 108.800 0.007 0.000 2.731 164 G HA2 0.350 4.312 3.960 0.003 0.000 0.309 164 G HA3 0.350 4.312 3.960 0.003 0.000 0.309 164 G C -0.467 174.424 174.900 -0.015 0.000 1.273 164 G CA -0.539 44.559 45.100 -0.003 0.000 0.798 164 G HN -0.286 nan 8.290 nan 0.000 0.509 165 L N 0.599 121.813 121.223 -0.015 0.000 2.249 165 L HA 0.284 4.625 4.340 0.003 0.000 0.207 165 L C 2.582 179.439 176.870 -0.022 0.000 1.090 165 L CA 2.108 56.940 54.840 -0.013 0.000 0.802 165 L CB -0.465 41.592 42.059 -0.003 0.000 0.947 165 L HN 0.676 nan 8.230 nan 0.000 0.453 166 G N -2.203 106.579 108.800 -0.029 0.000 3.233 166 G HA2 -0.094 3.868 3.960 0.003 0.000 0.234 166 G HA3 -0.094 3.868 3.960 0.003 0.000 0.234 166 G C 1.054 175.932 174.900 -0.037 0.000 1.137 166 G CA 0.144 45.223 45.100 -0.034 0.000 0.763 166 G HN 0.252 nan 8.290 nan 0.000 0.549 167 D N 0.946 121.325 120.400 -0.035 0.000 2.123 167 D HA 0.247 4.889 4.640 0.003 0.000 0.200 167 D C 1.193 177.482 176.300 -0.019 0.000 0.976 167 D CA 1.384 55.365 54.000 -0.033 0.000 0.831 167 D CB 0.207 40.993 40.800 -0.024 0.000 0.974 167 D HN 0.324 nan 8.370 nan 0.000 0.469 168 A N -1.254 121.560 122.820 -0.011 0.000 2.612 168 A HA 0.726 5.048 4.320 0.003 0.000 0.293 168 A C -1.292 176.285 177.584 -0.011 0.000 1.075 168 A CA -0.254 51.781 52.037 -0.003 0.000 0.680 168 A CB 1.113 20.127 19.000 0.024 0.000 1.279 168 A HN 0.167 nan 8.150 nan 0.000 0.411 169 A N 0.392 123.202 122.820 -0.017 0.000 2.310 169 A HA 0.758 5.080 4.320 0.003 0.000 0.299 169 A C -0.633 176.939 177.584 -0.021 0.000 1.147 169 A CA -0.308 51.707 52.037 -0.036 0.000 0.818 169 A CB 0.529 19.499 19.000 -0.050 0.000 1.096 169 A HN 1.490 nan 8.150 nan 0.000 0.495 170 L N 3.333 124.536 121.223 -0.032 0.000 2.555 170 L HA 0.400 4.742 4.340 0.003 0.000 0.264 170 L C -1.344 175.536 176.870 0.015 0.000 0.972 170 L CA -0.450 54.389 54.840 -0.002 0.000 0.876 170 L CB 1.112 43.167 42.059 -0.007 0.000 1.216 170 L HN 0.711 nan 8.230 nan 0.000 0.415 171 I N 4.729 125.309 120.570 0.016 0.000 2.421 171 I HA 0.155 4.327 4.170 0.003 0.000 0.291 171 I C 0.219 176.433 176.117 0.160 0.000 1.089 171 I CA 0.133 61.476 61.300 0.071 0.000 1.354 171 I CB 0.498 38.509 38.000 0.019 0.000 1.413 171 I HN 0.498 nan 8.210 nan 0.000 0.513 172 K N 4.098 124.699 120.400 0.334 0.000 2.210 172 K HA 0.203 4.525 4.320 0.003 0.000 0.236 172 K C 0.749 177.377 176.600 0.046 0.000 1.016 172 K CA -0.728 55.632 56.287 0.122 0.000 0.913 172 K CB 0.875 33.393 32.500 0.030 0.000 1.141 172 K HN 0.543 nan 8.250 nan 0.000 0.462 173 D N 0.385 120.781 120.400 -0.006 0.000 2.133 173 D HA -0.248 4.394 4.640 0.003 0.000 0.195 173 D C 0.888 177.162 176.300 -0.043 0.000 0.997 173 D CA 1.663 55.657 54.000 -0.012 0.000 0.840 173 D CB -0.370 40.422 40.800 -0.013 0.000 0.947 173 D HN 0.340 nan 8.370 nan 0.000 0.452 174 N N -0.042 118.583 118.700 -0.125 0.000 2.309 174 N HA -0.116 4.625 4.740 0.003 0.000 0.182 174 N C 1.668 177.086 175.510 -0.153 0.000 1.018 174 N CA 0.824 53.778 53.050 -0.160 0.000 0.876 174 N CB -0.300 38.052 38.487 -0.224 0.000 0.972 174 N HN 0.453 nan 8.380 nan 0.000 0.434 175 H N 0.072 119.139 119.070 -0.005 0.000 2.363 175 H HA 0.090 4.648 4.556 0.003 0.000 0.301 175 H C 2.176 177.503 175.328 -0.001 0.000 1.074 175 H CA 0.617 56.663 56.048 -0.004 0.000 1.354 175 H CB -0.300 29.458 29.762 -0.006 0.000 1.397 175 H HN -0.043 nan 8.280 nan 0.000 0.516 176 V N 1.430 121.417 119.914 0.123 0.000 2.332 176 V HA -0.261 3.860 4.120 0.003 0.000 0.248 176 V C 2.832 178.953 176.094 0.044 0.000 1.055 176 V CA 1.598 63.940 62.300 0.071 0.000 1.038 176 V CB -1.072 30.784 31.823 0.054 0.000 0.651 176 V HN 0.452 nan 8.190 nan 0.000 0.450 177 A N 0.103 122.938 122.820 0.025 0.000 1.865 177 A HA -0.183 4.138 4.320 0.003 0.000 0.217 177 A C 2.441 180.036 177.584 0.018 0.000 1.191 177 A CA 2.422 54.466 52.037 0.012 0.000 0.623 177 A CB -0.934 18.063 19.000 -0.006 0.000 0.826 177 A HN 0.591 nan 8.150 nan 0.000 0.444 178 A N -0.481 122.354 122.820 0.024 0.000 1.902 178 A HA 0.206 4.528 4.320 0.003 0.000 0.217 178 A C 2.393 179.999 177.584 0.036 0.000 1.181 178 A CA 2.014 54.069 52.037 0.031 0.000 0.623 178 A CB -0.868 18.159 19.000 0.045 0.000 0.818 178 A HN 1.143 nan 8.150 nan 0.000 0.443 179 A N -2.141 120.707 122.820 0.047 0.000 2.167 179 A HA 0.383 4.704 4.320 0.003 0.000 0.214 179 A C 2.030 179.630 177.584 0.027 0.000 1.151 179 A CA 1.314 53.373 52.037 0.036 0.000 0.735 179 A CB -0.880 18.144 19.000 0.041 0.000 0.802 179 A HN 1.869 nan 8.150 nan 0.000 0.467 180 G N -1.535 107.281 108.800 0.026 0.000 2.234 180 G HA2 -0.175 3.786 3.960 0.003 0.000 0.260 180 G HA3 -0.175 3.786 3.960 0.003 0.000 0.260 180 G C 0.356 175.270 174.900 0.022 0.000 0.987 180 G CA 1.024 46.137 45.100 0.021 0.000 0.625 180 G HN 2.039 nan 8.290 nan 0.000 0.532 181 S N -2.170 113.546 115.700 0.026 0.000 2.586 181 S HA 0.511 4.983 4.470 0.003 0.000 0.277 181 S C 1.221 175.839 174.600 0.029 0.000 1.131 181 S CA 0.361 58.576 58.200 0.026 0.000 0.848 181 S CB 1.111 64.323 63.200 0.021 0.000 1.091 181 S HN 1.593 nan 8.310 nan 0.000 0.453 182 V N 2.391 122.324 119.914 0.031 0.000 2.343 182 V HA 0.002 4.124 4.120 0.003 0.000 0.247 182 V C 2.105 178.213 176.094 0.024 0.000 1.051 182 V CA 1.898 64.217 62.300 0.032 0.000 1.036 182 V CB -1.535 30.309 31.823 0.035 0.000 0.654 182 V HN 0.720 nan 8.190 nan 0.000 0.451 183 V N 0.859 120.786 119.914 0.021 0.000 2.427 183 V HA -0.188 3.933 4.120 0.003 0.000 0.248 183 V C 2.531 178.632 176.094 0.012 0.000 1.051 183 V CA 2.255 64.564 62.300 0.016 0.000 1.048 183 V CB -0.910 30.923 31.823 0.016 0.000 0.666 183 V HN 0.492 nan 8.190 nan 0.000 0.456 184 D N 0.813 121.221 120.400 0.013 0.000 2.078 184 D HA -0.131 4.510 4.640 0.003 0.000 0.193 184 D C 2.300 178.604 176.300 0.007 0.000 0.990 184 D CA 1.829 55.836 54.000 0.010 0.000 0.827 184 D CB -0.469 40.340 40.800 0.014 0.000 0.975 184 D HN 0.402 nan 8.370 nan 0.000 0.451 185 A N 1.093 123.920 122.820 0.012 0.000 1.917 185 A HA -0.167 4.155 4.320 0.003 0.000 0.219 185 A C 2.342 179.918 177.584 -0.012 0.000 1.182 185 A CA 1.100 53.140 52.037 0.004 0.000 0.633 185 A CB -0.926 18.089 19.000 0.025 0.000 0.819 185 A HN 0.284 nan 8.150 nan 0.000 0.448 186 L N -1.161 120.060 121.223 -0.004 0.000 2.046 186 L HA -0.193 4.149 4.340 0.003 0.000 0.208 186 L C 2.810 179.673 176.870 -0.012 0.000 1.077 186 L CA 1.304 56.139 54.840 -0.009 0.000 0.747 186 L CB -0.311 41.748 42.059 -0.000 0.000 0.896 186 L HN 0.326 nan 8.230 nan 0.000 0.432 187 R N -0.001 120.495 120.500 -0.006 0.000 2.073 187 R HA -0.130 4.212 4.340 0.003 0.000 0.234 187 R C 2.203 178.496 176.300 -0.012 0.000 1.134 187 R CA 1.456 57.552 56.100 -0.006 0.000 0.952 187 R CB -1.165 29.134 30.300 -0.002 0.000 0.850 187 R HN 0.448 nan 8.270 nan 0.000 0.433 188 A N 0.719 123.531 122.820 -0.014 0.000 1.883 188 A HA -0.133 4.189 4.320 0.003 0.000 0.217 188 A C 2.526 180.092 177.584 -0.029 0.000 1.186 188 A CA 1.862 53.888 52.037 -0.019 0.000 0.624 188 A CB -0.682 18.307 19.000 -0.018 0.000 0.822 188 A HN 0.120 nan 8.150 nan 0.000 0.444 189 V N 0.044 119.934 119.914 -0.040 0.000 2.427 189 V HA -0.200 3.921 4.120 0.003 0.000 0.248 189 V C 2.689 178.763 176.094 -0.034 0.000 1.051 189 V CA 1.846 64.117 62.300 -0.050 0.000 1.048 189 V CB -0.787 30.996 31.823 -0.067 0.000 0.666 189 V HN 0.440 nan 8.190 nan 0.000 0.456 190 R N 0.716 121.201 120.500 -0.025 0.000 2.127 190 R HA -0.110 4.232 4.340 0.003 0.000 0.238 190 R C 1.996 178.286 176.300 -0.017 0.000 1.134 190 R CA 1.336 57.425 56.100 -0.018 0.000 0.975 190 R CB -0.891 29.402 30.300 -0.013 0.000 0.865 190 R HN 0.566 nan 8.270 nan 0.000 0.447 191 N N 0.463 119.153 118.700 -0.017 0.000 2.250 191 N HA -0.048 4.693 4.740 0.003 0.000 0.181 191 N C 1.611 177.111 175.510 -0.017 0.000 1.017 191 N CA 1.360 54.401 53.050 -0.014 0.000 0.866 191 N CB -0.296 38.183 38.487 -0.012 0.000 0.985 191 N HN 0.168 nan 8.380 nan 0.000 0.429 192 A N 0.179 122.986 122.820 -0.021 0.000 1.898 192 A HA 0.404 4.725 4.320 0.003 0.000 0.214 192 A C 1.126 178.696 177.584 -0.024 0.000 1.183 192 A CA 1.301 53.324 52.037 -0.023 0.000 0.622 192 A CB -0.157 18.826 19.000 -0.029 0.000 0.824 192 A HN 0.252 nan 8.150 nan 0.000 0.444 193 A N -0.473 122.331 122.820 -0.027 0.000 3.159 193 A HA 0.567 4.889 4.320 0.003 0.000 0.330 193 A C -1.606 175.965 177.584 -0.022 0.000 1.032 193 A CA -0.844 51.178 52.037 -0.025 0.000 0.841 193 A CB 0.417 19.399 19.000 -0.031 0.000 1.093 193 A HN 0.218 nan 8.150 nan 0.000 0.478 194 P HA -0.159 nan 4.420 nan 0.000 0.222 194 P C 0.211 177.502 177.300 -0.014 0.000 1.147 194 P CA 1.519 64.611 63.100 -0.015 0.000 0.790 194 P CB 0.161 31.854 31.700 -0.012 0.000 0.780 195 D N -1.656 118.735 120.400 -0.015 0.000 2.339 195 D HA 0.067 4.709 4.640 0.003 0.000 0.217 195 D C 0.561 176.851 176.300 -0.015 0.000 1.050 195 D CA -0.187 53.804 54.000 -0.014 0.000 0.856 195 D CB -0.617 40.175 40.800 -0.014 0.000 0.922 195 D HN 0.111 nan 8.370 nan 0.000 0.518 196 L N 1.197 122.409 121.223 -0.018 0.000 2.307 196 L HA 0.445 4.787 4.340 0.003 0.000 0.282 196 L C -2.376 174.485 176.870 -0.016 0.000 1.051 196 L CA -2.303 52.525 54.840 -0.019 0.000 0.804 196 L CB 1.060 43.104 42.059 -0.024 0.000 1.197 196 L HN -0.246 nan 8.230 nan 0.000 0.431 197 P HA 0.069 nan 4.420 nan 0.000 0.268 197 P C -1.182 176.114 177.300 -0.007 0.000 1.204 197 P CA -0.174 62.922 63.100 -0.008 0.000 0.768 197 P CB 0.468 32.164 31.700 -0.007 0.000 0.842 198 C N 3.735 123.032 119.300 -0.005 0.000 2.369 198 C HA 0.440 4.901 4.460 0.003 0.000 0.322 198 C C -0.649 174.343 174.990 0.004 0.000 1.258 198 C CA -0.221 58.794 59.018 -0.006 0.000 1.487 198 C CB -0.045 27.687 27.740 -0.013 0.000 2.165 198 C HN 0.590 nan 8.230 nan 0.000 0.483 199 E N 2.911 123.117 120.200 0.010 0.000 2.210 199 E HA 0.602 4.954 4.350 0.003 0.000 0.266 199 E C -1.157 175.452 176.600 0.014 0.000 0.883 199 E CA -0.434 55.979 56.400 0.021 0.000 0.761 199 E CB 2.267 32.000 29.700 0.055 0.000 1.156 199 E HN 0.480 nan 8.360 nan 0.000 0.412 200 V N 2.207 122.128 119.914 0.012 0.000 2.604 200 V HA 0.345 4.466 4.120 0.003 0.000 0.305 200 V C -1.033 175.066 176.094 0.009 0.000 1.043 200 V CA -0.565 61.743 62.300 0.013 0.000 0.888 200 V CB 1.790 33.620 31.823 0.012 0.000 0.995 200 V HN 0.788 nan 8.190 nan 0.000 0.429 201 E N 4.925 125.136 120.200 0.018 0.000 2.146 201 E HA 0.584 4.935 4.350 0.003 0.000 0.282 201 E C -0.947 175.664 176.600 0.020 0.000 0.989 201 E CA -0.601 55.803 56.400 0.006 0.000 0.799 201 E CB 1.752 31.461 29.700 0.015 0.000 1.088 201 E HN 0.770 nan 8.360 nan 0.000 0.397 202 V N 1.782 121.701 119.914 0.008 0.000 2.628 202 V HA 0.422 4.544 4.120 0.003 0.000 0.306 202 V C -0.185 176.001 176.094 0.153 0.000 1.045 202 V CA -0.628 61.714 62.300 0.069 0.000 0.905 202 V CB 1.897 33.769 31.823 0.082 0.000 0.997 202 V HN 0.675 nan 8.190 nan 0.000 0.436 203 D N 1.947 122.463 120.400 0.193 0.000 2.379 203 D HA 0.198 4.840 4.640 0.003 0.000 0.208 203 D C 0.750 177.196 176.300 0.242 0.000 1.065 203 D CA 1.112 55.254 54.000 0.237 0.000 0.848 203 D CB 0.916 41.783 40.800 0.112 0.000 0.949 203 D HN 0.889 nan 8.370 nan 0.000 0.509 204 S N -1.264 114.573 115.700 0.228 0.000 2.570 204 S HA 0.355 4.827 4.470 0.003 0.000 0.270 204 S C 0.632 175.295 174.600 0.105 0.000 1.149 204 S CA -0.733 57.478 58.200 0.018 0.000 0.837 204 S CB 1.168 64.362 63.200 -0.010 0.000 1.124 204 S HN -0.080 nan 8.310 nan 0.000 0.465 205 L N 0.756 121.935 121.223 -0.073 0.000 2.191 205 L HA -0.097 4.245 4.340 0.003 0.000 0.212 205 L C 2.307 179.215 176.870 0.063 0.000 1.103 205 L CA 1.425 56.283 54.840 0.031 0.000 0.769 205 L CB -0.515 41.512 42.059 -0.054 0.000 0.908 205 L HN 0.735 nan 8.230 nan 0.000 0.438 206 E N -0.157 120.066 120.200 0.038 0.000 2.047 206 E HA -0.224 4.128 4.350 0.003 0.000 0.191 206 E C 2.215 178.848 176.600 0.055 0.000 0.987 206 E CA 1.122 57.547 56.400 0.042 0.000 0.799 206 E CB -0.163 29.554 29.700 0.029 0.000 0.752 206 E HN 0.453 nan 8.360 nan 0.000 0.449 207 Q N -0.157 119.685 119.800 0.070 0.000 2.119 207 Q HA -0.114 4.227 4.340 0.003 0.000 0.201 207 Q C 2.212 178.258 176.000 0.077 0.000 0.972 207 Q CA 0.847 56.692 55.803 0.071 0.000 0.847 207 Q CB -0.168 28.619 28.738 0.081 0.000 0.903 207 Q HN 0.195 nan 8.270 nan 0.000 0.433 208 L N 1.405 122.694 121.223 0.110 0.000 2.012 208 L HA -0.233 4.109 4.340 0.003 0.000 0.210 208 L C 1.500 178.410 176.870 0.068 0.000 1.073 208 L CA 1.988 56.888 54.840 0.101 0.000 0.748 208 L CB -0.433 41.718 42.059 0.155 0.000 0.891 208 L HN 0.109 nan 8.230 nan 0.000 0.431 209 D N -0.088 120.351 120.400 0.065 0.000 2.144 209 D HA -0.166 4.475 4.640 0.003 0.000 0.199 209 D C 2.172 178.495 176.300 0.039 0.000 0.984 209 D CA 1.514 55.543 54.000 0.049 0.000 0.834 209 D CB -0.204 40.623 40.800 0.045 0.000 0.955 209 D HN 0.552 nan 8.370 nan 0.000 0.465 210 A N 0.694 123.538 122.820 0.040 0.000 1.930 210 A HA -0.104 4.218 4.320 0.003 0.000 0.217 210 A C 2.393 179.994 177.584 0.028 0.000 1.175 210 A CA 1.784 53.840 52.037 0.032 0.000 0.627 210 A CB -0.463 18.556 19.000 0.032 0.000 0.815 210 A HN 0.251 nan 8.150 nan 0.000 0.443 211 V N -3.072 116.860 119.914 0.031 0.000 3.174 211 V HA 0.102 4.224 4.120 0.003 0.000 0.254 211 V C 2.089 178.196 176.094 0.021 0.000 1.120 211 V CA 0.821 63.136 62.300 0.024 0.000 1.114 211 V CB -0.716 31.121 31.823 0.024 0.000 0.756 211 V HN 0.381 nan 8.190 nan 0.000 0.467 212 L N 0.974 122.212 121.223 0.025 0.000 2.013 212 L HA -0.073 4.269 4.340 0.003 0.000 0.212 212 L C 0.538 177.419 176.870 0.017 0.000 1.073 212 L CA 2.544 57.396 54.840 0.021 0.000 0.753 212 L CB -1.667 40.407 42.059 0.026 0.000 0.890 212 L HN 0.367 nan 8.230 nan 0.000 0.432 213 P HA -0.172 nan 4.420 nan 0.000 0.220 213 P C 0.906 178.213 177.300 0.011 0.000 1.148 213 P CA 1.248 64.357 63.100 0.014 0.000 0.803 213 P CB -0.053 31.657 31.700 0.015 0.000 0.782 214 E N 0.512 120.719 120.200 0.012 0.000 2.418 214 E HA -0.066 4.286 4.350 0.003 0.000 0.197 214 E C 0.434 177.038 176.600 0.007 0.000 1.026 214 E CA 0.240 56.645 56.400 0.009 0.000 0.862 214 E CB -0.544 29.161 29.700 0.009 0.000 0.799 214 E HN 0.361 nan 8.360 nan 0.000 0.518 215 K N 1.095 121.500 120.400 0.008 0.000 3.653 215 K HA -0.144 4.178 4.320 0.003 0.000 0.275 215 K C -2.313 174.291 176.600 0.006 0.000 0.962 215 K CA 0.257 56.548 56.287 0.007 0.000 0.773 215 K CB -1.264 31.240 32.500 0.006 0.000 1.463 215 K HN 0.244 nan 8.250 nan 0.000 0.450 216 P HA 0.074 nan 4.420 nan 0.000 0.276 216 P C 0.443 177.746 177.300 0.007 0.000 1.261 216 P CA -0.100 63.003 63.100 0.005 0.000 0.800 216 P CB 0.735 32.438 31.700 0.005 0.000 1.066 217 E N -0.615 119.589 120.200 0.006 0.000 2.072 217 E HA 0.005 4.356 4.350 0.003 0.000 0.191 217 E C 0.298 176.909 176.600 0.018 0.000 0.985 217 E CA 1.314 57.720 56.400 0.010 0.000 0.801 217 E CB -0.234 29.471 29.700 0.008 0.000 0.750 217 E HN 0.231 nan 8.360 nan 0.000 0.452 218 L N -0.551 120.682 121.223 0.017 0.000 2.434 218 L HA 0.456 4.798 4.340 0.003 0.000 0.260 218 L C -1.507 175.371 176.870 0.013 0.000 0.983 218 L CA -0.371 54.484 54.840 0.025 0.000 0.820 218 L CB 1.978 44.052 42.059 0.026 0.000 1.361 218 L HN -0.113 nan 8.230 nan 0.000 0.410 219 I N 3.813 124.386 120.570 0.004 0.000 2.466 219 I HA 0.383 4.555 4.170 0.003 0.000 0.289 219 I C -0.928 175.161 176.117 -0.048 0.000 1.026 219 I CA -0.643 60.644 61.300 -0.022 0.000 1.078 219 I CB 2.009 39.988 38.000 -0.034 0.000 1.249 219 I HN 0.390 nan 8.210 nan 0.000 0.429 220 L N 7.475 128.665 121.223 -0.055 0.000 2.259 220 L HA 0.425 4.766 4.340 0.003 0.000 0.288 220 L C -0.578 176.179 176.870 -0.188 0.000 1.051 220 L CA -0.470 54.322 54.840 -0.080 0.000 0.824 220 L CB 0.419 42.460 42.059 -0.031 0.000 1.206 220 L HN 0.516 nan 8.230 nan 0.000 0.429 221 L N 4.809 125.836 121.223 -0.327 0.000 2.433 221 L HA 0.174 4.515 4.340 0.003 0.000 0.284 221 L C -0.133 176.477 176.870 -0.433 0.000 1.120 221 L CA -0.175 54.222 54.840 -0.738 0.000 0.879 221 L CB 0.083 41.530 42.059 -1.020 0.000 1.232 221 L HN 0.581 nan 8.230 nan 0.000 0.454 222 D N 4.718 124.997 120.400 -0.202 0.000 2.339 222 D HA 0.064 4.706 4.640 0.003 0.000 0.241 222 D C 0.371 176.794 176.300 0.206 0.000 1.183 222 D CA 0.063 54.075 54.000 0.019 0.000 0.859 222 D CB 0.322 41.147 40.800 0.042 0.000 1.067 222 D HN 0.420 nan 8.370 nan 0.000 0.484 223 N N 3.096 121.888 118.700 0.153 0.000 2.738 223 N HA -0.220 4.522 4.740 0.003 0.000 0.249 223 N C -0.937 174.766 175.510 0.323 0.000 1.047 223 N CA 0.499 53.662 53.050 0.189 0.000 0.707 223 N CB -1.088 37.475 38.487 0.127 0.000 0.937 223 N HN 0.294 nan 8.380 nan 0.000 0.545 224 F N 0.934 120.902 119.950 0.030 0.000 2.379 224 F HA 0.547 5.076 4.527 0.003 0.000 0.332 224 F C 1.331 177.168 175.800 0.061 0.000 1.096 224 F CA -1.028 56.963 58.000 -0.015 0.000 1.105 224 F CB 0.756 39.737 39.000 -0.032 0.000 1.189 224 F HN 0.132 nan 8.300 nan 0.000 0.515 225 A N 2.348 125.151 122.820 -0.029 0.000 2.296 225 A HA 0.407 4.729 4.320 0.003 0.000 0.264 225 A C 1.092 178.572 177.584 -0.173 0.000 1.097 225 A CA -0.440 51.549 52.037 -0.081 0.000 0.811 225 A CB 0.171 19.022 19.000 -0.248 0.000 1.072 225 A HN 0.655 nan 8.150 nan 0.000 0.495 226 V N 0.910 120.643 119.914 -0.301 0.000 2.407 226 V HA -0.240 3.882 4.120 0.003 0.000 0.248 226 V C 2.287 178.312 176.094 -0.116 0.000 1.055 226 V CA 2.285 64.339 62.300 -0.410 0.000 1.049 226 V CB -1.233 30.322 31.823 -0.446 0.000 0.662 226 V HN 1.058 nan 8.190 nan 0.000 0.455 227 W N 0.854 122.110 121.300 -0.073 0.000 2.363 227 W HA -0.192 4.470 4.660 0.003 0.000 0.296 227 W C 1.857 178.384 176.519 0.013 0.000 1.212 227 W CA 1.229 58.556 57.345 -0.031 0.000 1.260 227 W CB -1.045 28.394 29.460 -0.035 0.000 1.131 227 W HN 0.277 nan 8.180 nan 0.000 0.530 228 Q N 0.665 119.955 119.800 -0.849 0.000 2.167 228 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 228 Q C 2.304 178.283 176.000 -0.036 0.000 0.970 228 Q CA 2.404 57.765 55.803 -0.737 0.000 0.855 228 Q CB -0.305 27.782 28.738 -1.084 0.000 0.911 228 Q HN 0.210 nan 8.270 nan 0.000 0.438 229 T N 0.522 115.122 114.554 0.076 0.000 2.812 229 T HA -0.180 4.172 4.350 0.003 0.000 0.264 229 T C 1.705 176.465 174.700 0.101 0.000 1.042 229 T CA 1.331 63.535 62.100 0.173 0.000 1.140 229 T CB -0.117 68.863 68.868 0.186 0.000 0.870 229 T HN 0.176 nan 8.240 nan 0.000 0.445 230 Q N 1.318 121.162 119.800 0.073 0.000 2.020 230 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 230 Q C 2.286 178.341 176.000 0.092 0.000 0.982 230 Q CA 2.122 57.972 55.803 0.080 0.000 0.838 230 Q CB -1.019 27.776 28.738 0.095 0.000 0.899 230 Q HN 0.463 nan 8.270 nan 0.000 0.423 231 T N 0.717 115.340 114.554 0.114 0.000 2.635 231 T HA -0.222 4.130 4.350 0.003 0.000 0.267 231 T C 1.788 176.548 174.700 0.099 0.000 1.040 231 T CA 1.868 64.039 62.100 0.118 0.000 1.156 231 T CB -0.939 68.010 68.868 0.135 0.000 0.863 231 T HN 0.496 nan 8.240 nan 0.000 0.430 232 A N 1.007 123.897 122.820 0.117 0.000 1.917 232 A HA -0.124 4.198 4.320 0.003 0.000 0.219 232 A C 2.626 180.249 177.584 0.065 0.000 1.182 232 A CA 1.867 53.972 52.037 0.113 0.000 0.633 232 A CB -1.198 17.889 19.000 0.144 0.000 0.819 232 A HN 0.377 nan 8.150 nan 0.000 0.448 233 V N -0.444 119.504 119.914 0.057 0.000 2.407 233 V HA -0.308 3.813 4.120 0.003 0.000 0.248 233 V C 2.612 178.728 176.094 0.037 0.000 1.055 233 V CA 2.262 64.585 62.300 0.037 0.000 1.049 233 V CB -0.880 30.964 31.823 0.036 0.000 0.662 233 V HN 0.650 nan 8.190 nan 0.000 0.455 234 Q N -0.488 119.341 119.800 0.049 0.000 2.119 234 Q HA -0.153 4.189 4.340 0.003 0.000 0.201 234 Q C 2.521 178.546 176.000 0.042 0.000 0.972 234 Q CA 1.457 57.286 55.803 0.045 0.000 0.847 234 Q CB -0.140 28.630 28.738 0.054 0.000 0.903 234 Q HN 0.583 nan 8.270 nan 0.000 0.433 235 R N 0.073 120.602 120.500 0.049 0.000 2.073 235 R HA -0.044 4.298 4.340 0.003 0.000 0.229 235 R C 2.393 178.714 176.300 0.034 0.000 1.120 235 R CA 0.763 56.890 56.100 0.045 0.000 0.967 235 R CB -0.225 30.108 30.300 0.055 0.000 0.862 235 R HN 0.089 nan 8.270 nan 0.000 0.436 236 R N 1.593 122.112 120.500 0.031 0.000 2.080 236 R HA -0.165 4.176 4.340 0.003 0.000 0.236 236 R C 1.144 177.454 176.300 0.016 0.000 1.137 236 R CA 1.979 58.091 56.100 0.021 0.000 0.943 236 R CB -0.587 29.721 30.300 0.014 0.000 0.846 236 R HN 0.123 nan 8.270 nan 0.000 0.431 237 D N -0.015 120.394 120.400 0.016 0.000 2.228 237 D HA -0.121 4.520 4.640 0.003 0.000 0.203 237 D C 1.817 178.125 176.300 0.013 0.000 0.988 237 D CA 1.852 55.859 54.000 0.012 0.000 0.864 237 D CB 0.028 40.836 40.800 0.013 0.000 0.928 237 D HN 0.457 nan 8.370 nan 0.000 0.469 238 S N -0.829 114.882 115.700 0.018 0.000 2.475 238 S HA 0.112 4.583 4.470 0.003 0.000 0.224 238 S C 1.778 176.387 174.600 0.016 0.000 1.042 238 S CA -0.166 58.044 58.200 0.017 0.000 0.935 238 S CB 0.313 63.525 63.200 0.020 0.000 0.801 238 S HN 0.117 nan 8.310 nan 0.000 0.509 239 R N 1.088 121.599 120.500 0.018 0.000 2.206 239 R HA 0.487 4.829 4.340 0.003 0.000 0.198 239 R C 0.300 176.608 176.300 0.014 0.000 0.986 239 R CA 0.738 56.849 56.100 0.017 0.000 1.029 239 R CB 0.361 30.673 30.300 0.021 0.000 0.966 239 R HN 0.411 nan 8.270 nan 0.000 0.487 240 A N 0.952 123.780 122.820 0.013 0.000 3.399 240 A HA 0.321 4.643 4.320 0.003 0.000 0.262 240 A C -2.347 175.241 177.584 0.007 0.000 1.145 240 A CA -0.904 51.139 52.037 0.010 0.000 0.916 240 A CB 0.658 19.664 19.000 0.011 0.000 1.360 240 A HN -0.100 nan 8.150 nan 0.000 0.628 241 P HA -0.219 nan 4.420 nan 0.000 0.219 241 P C 1.644 178.943 177.300 -0.001 0.000 1.144 241 P CA 2.444 65.545 63.100 0.002 0.000 0.806 241 P CB 0.064 31.765 31.700 0.002 0.000 0.771 242 T N -5.252 109.302 114.554 0.001 0.000 3.081 242 T HA 0.082 4.434 4.350 0.003 0.000 0.255 242 T C 0.732 175.433 174.700 0.002 0.000 1.113 242 T CA -0.033 62.068 62.100 0.000 0.000 1.082 242 T CB -0.757 68.112 68.868 0.002 0.000 0.939 242 T HN -0.184 nan 8.240 nan 0.000 0.506 243 V N 3.075 122.991 119.914 0.003 0.000 2.508 243 V HA 0.297 4.418 4.120 0.003 0.000 0.281 243 V C 0.375 176.472 176.094 0.005 0.000 1.041 243 V CA -0.176 62.127 62.300 0.006 0.000 1.016 243 V CB 0.397 32.224 31.823 0.007 0.000 0.984 243 V HN 0.507 nan 8.190 nan 0.000 0.478 244 M N 5.507 125.116 119.600 0.016 0.000 2.277 244 M HA 0.447 4.929 4.480 0.003 0.000 0.350 244 M C -0.972 175.347 176.300 0.031 0.000 1.180 244 M CA -0.595 54.718 55.300 0.021 0.000 1.103 244 M CB 1.372 34.010 32.600 0.064 0.000 1.577 244 M HN 0.328 nan 8.290 nan 0.000 0.459 245 L N 2.363 123.596 121.223 0.017 0.000 2.329 245 L HA 0.468 4.810 4.340 0.003 0.000 0.279 245 L C -0.457 176.445 176.870 0.054 0.000 1.014 245 L CA -0.158 54.686 54.840 0.007 0.000 0.814 245 L CB 1.716 43.762 42.059 -0.023 0.000 1.257 245 L HN 0.646 nan 8.230 nan 0.000 0.424 246 E N 1.390 121.612 120.200 0.037 0.000 2.241 246 E HA 0.493 4.844 4.350 0.003 0.000 0.263 246 E C -1.338 175.249 176.600 -0.023 0.000 0.882 246 E CA -0.383 56.060 56.400 0.071 0.000 0.769 246 E CB 1.302 31.050 29.700 0.080 0.000 1.185 246 E HN 0.588 nan 8.360 nan 0.000 0.415 247 S N 2.348 118.035 115.700 -0.022 0.000 2.537 247 S HA 0.494 4.966 4.470 0.003 0.000 0.275 247 S C -0.670 173.870 174.600 -0.100 0.000 1.272 247 S CA -0.504 57.645 58.200 -0.085 0.000 1.050 247 S CB 1.466 64.619 63.200 -0.079 0.000 0.961 247 S HN 0.426 nan 8.310 nan 0.000 0.496 248 S N 0.943 116.576 115.700 -0.111 0.000 2.533 248 S HA 0.737 5.209 4.470 0.003 0.000 0.271 248 S C 0.280 174.839 174.600 -0.068 0.000 1.143 248 S CA 0.293 58.437 58.200 -0.093 0.000 0.891 248 S CB 1.083 64.244 63.200 -0.065 0.000 1.105 248 S HN 1.179 nan 8.310 nan 0.000 0.468 249 G N 2.968 111.734 108.800 -0.056 0.000 1.676 249 G HA2 0.012 3.974 3.960 0.003 0.000 0.199 249 G HA3 0.012 3.974 3.960 0.003 0.000 0.199 249 G C 0.569 175.470 174.900 0.003 0.000 1.990 249 G CA 0.118 45.211 45.100 -0.012 0.000 1.393 249 G HN 1.555 nan 8.290 nan 0.000 0.449 250 G N 0.865 109.670 108.800 0.008 0.000 3.741 250 G HA2 0.541 4.503 3.960 0.003 0.000 0.263 250 G HA3 0.541 4.503 3.960 0.003 0.000 0.263 250 G C -0.508 174.398 174.900 0.010 0.000 1.175 250 G CA -0.031 45.097 45.100 0.046 0.000 1.642 250 G HN 0.421 nan 8.290 nan 0.000 0.644 251 L N 1.931 123.149 121.223 -0.008 0.000 2.282 251 L HA 0.589 4.931 4.340 0.003 0.000 0.288 251 L C 0.491 177.521 176.870 0.267 0.000 1.033 251 L CA -0.682 54.186 54.840 0.046 0.000 0.807 251 L CB 1.730 43.788 42.059 -0.001 0.000 1.209 251 L HN 0.259 nan 8.230 nan 0.000 0.423 252 S N 2.376 118.227 115.700 0.253 0.000 2.568 252 S HA 0.419 4.891 4.470 0.003 0.000 0.293 252 S C 0.616 175.139 174.600 -0.129 0.000 1.089 252 S CA -0.741 57.563 58.200 0.173 0.000 0.945 252 S CB 1.387 64.639 63.200 0.088 0.000 1.077 252 S HN 0.458 nan 8.310 nan 0.000 0.485 253 L N 1.636 122.558 121.223 -0.501 0.000 2.187 253 L HA -0.083 4.258 4.340 0.003 0.000 0.213 253 L C 2.410 178.997 176.870 -0.472 0.000 1.100 253 L CA 1.886 56.108 54.840 -1.030 0.000 0.765 253 L CB -1.025 40.487 42.059 -0.913 0.000 0.904 253 L HN 0.805 nan 8.230 nan 0.000 0.437 254 Q N -1.126 118.539 119.800 -0.224 0.000 2.172 254 Q HA -0.084 4.258 4.340 0.003 0.000 0.200 254 Q C 1.952 177.927 176.000 -0.041 0.000 0.964 254 Q CA 1.771 57.508 55.803 -0.109 0.000 0.855 254 Q CB -1.175 27.535 28.738 -0.047 0.000 0.918 254 Q HN 0.709 nan 8.270 nan 0.000 0.444 255 T N -2.876 111.689 114.554 0.019 0.000 3.060 255 T HA 0.453 4.805 4.350 0.003 0.000 0.249 255 T C 1.890 176.727 174.700 0.229 0.000 1.079 255 T CA 0.431 62.625 62.100 0.157 0.000 1.013 255 T CB 0.098 69.156 68.868 0.316 0.000 0.975 255 T HN 0.203 nan 8.240 nan 0.000 0.518 256 A N 2.308 125.180 122.820 0.087 0.000 1.896 256 A HA 0.022 4.344 4.320 0.003 0.000 0.220 256 A C 2.779 180.473 177.584 0.183 0.000 1.206 256 A CA 2.359 54.490 52.037 0.156 0.000 0.647 256 A CB -1.534 17.467 19.000 0.001 0.000 0.828 256 A HN 0.812 nan 8.150 nan 0.000 0.455 257 A N -1.556 121.321 122.820 0.095 0.000 1.933 257 A HA -0.046 4.276 4.320 0.003 0.000 0.218 257 A C 2.279 179.923 177.584 0.100 0.000 1.175 257 A CA 2.246 54.332 52.037 0.082 0.000 0.628 257 A CB -1.231 17.789 19.000 0.033 0.000 0.814 257 A HN 0.486 nan 8.150 nan 0.000 0.444 258 T N -1.271 113.347 114.554 0.105 0.000 2.746 258 T HA -0.157 4.195 4.350 0.003 0.000 0.267 258 T C 1.689 176.420 174.700 0.053 0.000 1.039 258 T CA 1.810 63.941 62.100 0.053 0.000 1.142 258 T CB -0.423 68.453 68.868 0.013 0.000 0.866 258 T HN 0.583 nan 8.240 nan 0.000 0.444 259 Y N 1.129 121.466 120.300 0.062 0.000 2.286 259 Y HA 0.171 4.723 4.550 0.003 0.000 0.293 259 Y C 2.708 178.641 175.900 0.056 0.000 1.124 259 Y CA 0.561 58.701 58.100 0.067 0.000 1.178 259 Y CB -0.518 37.994 38.460 0.086 0.000 1.010 259 Y HN 0.179 nan 8.280 nan 0.000 0.536 260 A N 0.209 123.164 122.820 0.225 0.000 1.933 260 A HA -0.205 4.116 4.320 0.003 0.000 0.218 260 A C 1.951 179.585 177.584 0.084 0.000 1.175 260 A CA 1.746 53.862 52.037 0.133 0.000 0.628 260 A CB -0.560 18.507 19.000 0.112 0.000 0.814 260 A HN 0.510 nan 8.150 nan 0.000 0.444 261 E N -0.436 119.809 120.200 0.075 0.000 2.265 261 E HA -0.142 4.210 4.350 0.003 0.000 0.196 261 E C 2.024 178.648 176.600 0.039 0.000 0.996 261 E CA 1.383 57.810 56.400 0.045 0.000 0.832 261 E CB -0.327 29.392 29.700 0.033 0.000 0.756 261 E HN 0.868 nan 8.360 nan 0.000 0.491 262 T N -2.794 111.791 114.554 0.051 0.000 3.007 262 T HA -0.006 4.346 4.350 0.003 0.000 0.270 262 T C 1.583 176.307 174.700 0.040 0.000 1.107 262 T CA 0.859 62.987 62.100 0.045 0.000 1.118 262 T CB 0.090 68.992 68.868 0.056 0.000 0.889 262 T HN 0.302 nan 8.240 nan 0.000 0.506 263 G N 0.622 109.443 108.800 0.035 0.000 2.163 263 G HA2 -0.189 3.773 3.960 0.003 0.000 0.213 263 G HA3 -0.189 3.773 3.960 0.003 0.000 0.213 263 G C 0.146 175.046 174.900 -0.001 0.000 0.991 263 G CA -0.048 45.060 45.100 0.013 0.000 0.653 263 G HN 1.421 nan 8.290 nan 0.000 0.518 264 V N -1.528 118.396 119.914 0.017 0.000 2.999 264 V HA 0.395 4.516 4.120 0.003 0.000 0.307 264 V C 1.233 177.290 176.094 -0.063 0.000 1.084 264 V CA 0.709 63.007 62.300 -0.004 0.000 1.155 264 V CB 0.941 32.784 31.823 0.035 0.000 0.975 264 V HN 0.160 nan 8.190 nan 0.000 0.490 265 D N 0.886 121.205 120.400 -0.136 0.000 2.234 265 D HA 0.083 4.724 4.640 0.003 0.000 0.205 265 D C -0.287 175.705 176.300 -0.513 0.000 0.962 265 D CA 1.718 55.493 54.000 -0.375 0.000 0.855 265 D CB 0.203 40.709 40.800 -0.490 0.000 0.951 265 D HN 0.705 nan 8.370 nan 0.000 0.500 266 Y N -0.876 119.406 120.300 -0.030 0.000 2.609 266 Y HA 0.412 4.964 4.550 0.003 0.000 0.336 266 Y C -0.893 174.983 175.900 -0.041 0.000 1.129 266 Y CA -1.007 57.068 58.100 -0.042 0.000 1.040 266 Y CB 1.427 39.840 38.460 -0.077 0.000 1.310 266 Y HN -0.324 nan 8.280 nan 0.000 0.460 267 L N 2.093 123.398 121.223 0.137 0.000 2.349 267 L HA 0.812 5.153 4.340 0.003 0.000 0.278 267 L C -0.458 176.380 176.870 -0.054 0.000 0.996 267 L CA -0.698 54.152 54.840 0.018 0.000 0.825 267 L CB 1.765 43.843 42.059 0.032 0.000 1.243 267 L HN 0.763 nan 8.230 nan 0.000 0.412 268 A N 4.328 127.096 122.820 -0.087 0.000 2.253 268 A HA 0.702 5.024 4.320 0.003 0.000 0.316 268 A C -0.682 176.778 177.584 -0.207 0.000 1.327 268 A CA -0.461 51.513 52.037 -0.105 0.000 0.917 268 A CB 0.356 19.343 19.000 -0.022 0.000 1.162 268 A HN 0.394 nan 8.150 nan 0.000 0.535 269 V N 3.537 123.257 119.914 -0.324 0.000 2.311 269 V HA 0.393 4.514 4.120 0.003 0.000 0.275 269 V C 1.415 177.295 176.094 -0.356 0.000 1.022 269 V CA 0.273 62.285 62.300 -0.481 0.000 0.830 269 V CB 0.849 32.070 31.823 -1.003 0.000 1.012 269 V HN 0.996 nan 8.190 nan 0.000 0.452 270 G N 3.467 112.128 108.800 -0.232 0.000 2.403 270 G HA2 -0.113 3.849 3.960 0.003 0.000 0.216 270 G HA3 -0.113 3.849 3.960 0.003 0.000 0.216 270 G C 1.566 176.052 174.900 -0.690 0.000 1.154 270 G CA 0.999 46.002 45.100 -0.162 0.000 0.784 270 G HN 0.844 nan 8.290 nan 0.000 0.538 271 A N 0.535 122.930 122.820 -0.709 0.000 2.024 271 A HA 0.003 4.325 4.320 0.003 0.000 0.220 271 A C 2.260 179.559 177.584 -0.475 0.000 1.164 271 A CA 1.269 52.858 52.037 -0.746 0.000 0.643 271 A CB -0.354 18.508 19.000 -0.230 0.000 0.806 271 A HN 0.303 nan 8.150 nan 0.000 0.451 272 L N -0.058 120.920 121.223 -0.408 0.000 2.189 272 L HA -0.141 4.200 4.340 0.003 0.000 0.214 272 L C 2.512 179.253 176.870 -0.214 0.000 1.097 272 L CA 2.476 57.145 54.840 -0.285 0.000 0.764 272 L CB -0.610 41.257 42.059 -0.320 0.000 0.900 272 L HN 0.707 nan 8.230 nan 0.000 0.436 273 T N -6.595 107.822 114.554 -0.229 0.000 2.969 273 T HA 0.067 4.419 4.350 0.003 0.000 0.258 273 T C 1.336 176.036 174.700 0.001 0.000 0.962 273 T CA 0.393 62.439 62.100 -0.091 0.000 0.903 273 T CB -0.237 68.610 68.868 -0.035 0.000 1.177 273 T HN 0.467 nan 8.240 nan 0.000 0.511 274 H N 0.414 119.483 119.070 -0.002 0.000 2.648 274 H HA 0.576 5.134 4.556 0.003 0.000 0.265 274 H C 0.266 175.610 175.328 0.027 0.000 0.961 274 H CA -0.346 55.712 56.048 0.016 0.000 1.185 274 H CB 0.250 30.012 29.762 0.000 0.000 1.449 274 H HN 0.198 nan 8.280 nan 0.000 0.523 275 S N 1.352 117.077 115.700 0.043 0.000 2.235 275 S HA 0.275 4.746 4.470 0.003 0.000 0.152 275 S C -0.671 173.940 174.600 0.017 0.000 1.649 275 S CA -0.400 57.861 58.200 0.101 0.000 1.277 275 S CB 0.709 63.989 63.200 0.134 0.000 1.299 275 S HN 0.438 nan 8.310 nan 0.000 0.388 276 V N 1.275 121.199 119.914 0.016 0.000 2.509 276 V HA 0.615 4.736 4.120 0.003 0.000 0.284 276 V C -0.018 176.076 176.094 -0.001 0.000 1.047 276 V CA -0.697 61.580 62.300 -0.038 0.000 0.952 276 V CB 1.343 33.059 31.823 -0.178 0.000 0.988 276 V HN 0.599 nan 8.190 nan 0.000 0.469 277 R N 4.528 125.022 120.500 -0.011 0.000 2.255 277 R HA 0.546 4.888 4.340 0.003 0.000 0.326 277 R C -0.623 175.672 176.300 -0.007 0.000 0.986 277 R CA -0.547 55.557 56.100 0.007 0.000 0.847 277 R CB 1.687 31.993 30.300 0.010 0.000 1.111 277 R HN 0.837 nan 8.270 nan 0.000 0.452 278 V N 5.451 125.374 119.914 0.014 0.000 2.872 278 V HA -0.020 4.102 4.120 0.003 0.000 0.307 278 V C -0.126 175.971 176.094 0.004 0.000 1.072 278 V CA -0.015 62.294 62.300 0.015 0.000 1.148 278 V CB 0.889 32.738 31.823 0.043 0.000 0.954 278 V HN 0.599 nan 8.190 nan 0.000 0.490 279 L N 5.702 126.925 121.223 -0.001 0.000 2.281 279 L HA 0.409 4.751 4.340 0.003 0.000 0.285 279 L C -0.047 176.828 176.870 0.008 0.000 1.074 279 L CA 0.038 54.878 54.840 -0.000 0.000 0.817 279 L CB 0.976 43.032 42.059 -0.005 0.000 1.168 279 L HN 0.731 nan 8.230 nan 0.000 0.434 280 D N 5.611 126.015 120.400 0.007 0.000 2.358 280 D HA 0.278 4.919 4.640 0.003 0.000 0.258 280 D C -0.655 175.649 176.300 0.007 0.000 1.223 280 D CA 0.443 54.448 54.000 0.008 0.000 0.886 280 D CB 0.136 40.940 40.800 0.007 0.000 1.120 280 D HN 0.437 nan 8.370 nan 0.000 0.482 281 I N 2.358 122.933 120.570 0.008 0.000 2.647 281 I HA 0.576 4.747 4.170 0.003 0.000 0.295 281 I C 0.636 176.755 176.117 0.004 0.000 1.078 281 I CA -0.947 60.357 61.300 0.005 0.000 1.048 281 I CB 2.500 40.504 38.000 0.006 0.000 1.239 281 I HN 0.352 nan 8.210 nan 0.000 0.421 282 G N 4.252 113.053 108.800 0.002 0.000 2.533 282 G HA2 0.657 4.619 3.960 0.003 0.000 0.304 282 G HA3 0.657 4.619 3.960 0.003 0.000 0.304 282 G C -1.924 172.974 174.900 -0.003 0.000 1.263 282 G CA -0.610 44.490 45.100 -0.000 0.000 0.964 282 G HN 0.376 nan 8.290 nan 0.000 0.479 283 L N 1.375 122.596 121.223 -0.005 0.000 2.262 283 L HA 0.500 4.841 4.340 0.003 0.000 0.288 283 L C -1.072 175.796 176.870 -0.004 0.000 1.035 283 L CA -0.832 54.003 54.840 -0.007 0.000 0.820 283 L CB 0.987 43.039 42.059 -0.012 0.000 1.204 283 L HN 0.269 nan 8.230 nan 0.000 0.424 284 D N 6.342 126.740 120.400 -0.002 0.000 2.303 284 D HA 0.461 5.103 4.640 0.003 0.000 0.236 284 D C -0.091 176.209 176.300 0.001 0.000 1.068 284 D CA 0.019 54.019 54.000 -0.000 0.000 0.830 284 D CB 1.715 42.515 40.800 0.001 0.000 1.109 284 D HN 0.506 nan 8.370 nan 0.000 0.496 285 M N 0.000 119.601 119.600 0.001 0.000 2.572 285 M HA 0.000 4.482 4.480 0.003 0.000 0.227 285 M CA 0.000 55.302 55.300 0.003 0.000 0.988 285 M CB 0.000 32.601 32.600 0.002 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411