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 3gi9_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQPGAE LVKPGASVKL ScKASGYTFT SYWMYWVKQR PGQGLEWIGE DATA SEQUENCE IDPSDSYTNY NQNFKGKATL TVDKSSSTAF MQLSSLTSQD SAVYFcARSP DATA SEQUENCE HYYGTTYNYP MDYWGQGTSV TVSSAKTTPP SVYPLAPXXX XXXGSSVTLG DATA SEQUENCE cLVKGYFPES VTVTWNSGSL SSSVHTFPAL LQSGLYTMSS SVTVPSSTWP DATA SEQUENCE SQTVTcSVAH PASSTTVDKK LEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.933 176.000 -0.111 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.049 0.000 1.108 2 V N 4.664 124.436 119.914 -0.236 0.000 2.470 2 V HA 0.433 4.554 4.120 0.000 0.000 0.276 2 V C -0.188 175.719 176.094 -0.312 0.000 1.040 2 V CA 0.679 62.742 62.300 -0.397 0.000 1.008 2 V CB 0.457 31.665 31.823 -1.025 0.000 0.990 2 V HN 0.417 nan 8.190 nan 0.000 0.477 3 Q N 5.131 124.860 119.800 -0.119 0.000 2.462 3 Q HA 0.790 5.131 4.340 0.000 0.000 0.285 3 Q C -1.869 174.146 176.000 0.024 0.000 1.035 3 Q CA -1.116 54.672 55.803 -0.025 0.000 0.799 3 Q CB 2.565 31.300 28.738 -0.005 0.000 1.452 3 Q HN 0.516 nan 8.270 nan 0.000 0.404 4 L N 2.001 123.251 121.223 0.044 0.000 2.372 4 L HA 0.486 4.827 4.340 0.000 0.000 0.274 4 L C -0.891 175.991 176.870 0.019 0.000 0.988 4 L CA -0.747 54.111 54.840 0.028 0.000 0.833 4 L CB 1.889 43.965 42.059 0.028 0.000 1.236 4 L HN 0.598 nan 8.230 nan 0.000 0.410 5 L N 4.058 125.275 121.223 -0.011 0.000 2.281 5 L HA 0.359 4.700 4.340 0.000 0.000 0.285 5 L C -0.499 176.372 176.870 0.002 0.000 1.074 5 L CA 0.038 54.875 54.840 -0.006 0.000 0.817 5 L CB 0.886 42.930 42.059 -0.025 0.000 1.168 5 L HN 0.681 nan 8.230 nan 0.000 0.434 6 Q N 6.071 125.886 119.800 0.026 0.000 2.353 6 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 6 Q C -2.314 173.706 176.000 0.033 0.000 1.045 6 Q CA -1.966 53.863 55.803 0.044 0.000 0.811 6 Q CB 2.171 30.948 28.738 0.065 0.000 1.305 6 Q HN 0.479 nan 8.270 nan 0.000 0.447 7 P HA -0.008 nan 4.420 nan 0.000 0.268 7 P C 0.334 177.634 177.300 0.001 0.000 1.205 7 P CA 0.113 63.221 63.100 0.013 0.000 0.771 7 P CB 0.844 32.556 31.700 0.020 0.000 0.858 8 G N 1.732 110.516 108.800 -0.026 0.000 2.418 8 G HA2 0.138 4.098 3.960 0.000 0.000 0.217 8 G HA3 0.138 4.098 3.960 0.000 0.000 0.217 8 G C 0.394 175.261 174.900 -0.055 0.000 1.158 8 G CA 0.895 45.969 45.100 -0.043 0.000 0.771 8 G HN 0.880 nan 8.290 nan 0.000 0.545 9 A N -1.046 121.734 122.820 -0.066 0.000 2.549 9 A HA 0.718 5.038 4.320 0.000 0.000 0.297 9 A C -1.455 176.097 177.584 -0.054 0.000 1.061 9 A CA -0.589 51.403 52.037 -0.074 0.000 0.690 9 A CB 1.779 20.701 19.000 -0.131 0.000 1.287 9 A HN 0.005 nan 8.150 nan 0.000 0.402 10 E N 0.795 120.976 120.200 -0.032 0.000 2.263 10 E HA 0.399 4.749 4.350 0.000 0.000 0.268 10 E C -1.885 174.709 176.600 -0.010 0.000 0.884 10 E CA -0.576 55.815 56.400 -0.015 0.000 0.766 10 E CB 2.150 31.854 29.700 0.006 0.000 1.196 10 E HN 0.566 nan 8.360 nan 0.000 0.416 11 L N 4.195 125.415 121.223 -0.004 0.000 2.282 11 L HA 0.478 4.819 4.340 0.000 0.000 0.288 11 L C -0.951 175.948 176.870 0.049 0.000 1.033 11 L CA -0.588 54.270 54.840 0.029 0.000 0.807 11 L CB 1.215 43.306 42.059 0.053 0.000 1.209 11 L HN 0.283 nan 8.230 nan 0.000 0.423 12 V N 1.781 121.732 119.914 0.062 0.000 2.971 12 V HA 0.589 4.709 4.120 0.000 0.000 0.309 12 V C -0.363 175.772 176.094 0.068 0.000 1.130 12 V CA -1.239 61.093 62.300 0.053 0.000 0.964 12 V CB 1.581 33.422 31.823 0.028 0.000 1.029 12 V HN 0.671 nan 8.190 nan 0.000 0.427 13 K N 2.227 122.661 120.400 0.055 0.000 2.202 13 K HA 0.429 4.749 4.320 0.000 0.000 0.264 13 K C -2.588 174.038 176.600 0.043 0.000 1.010 13 K CA -1.424 54.895 56.287 0.054 0.000 0.940 13 K CB 0.471 32.996 32.500 0.041 0.000 0.983 13 K HN 0.486 nan 8.250 nan 0.000 0.475 14 P HA -0.072 nan 4.420 nan 0.000 0.265 14 P C 0.582 177.895 177.300 0.021 0.000 1.193 14 P CA 0.855 63.976 63.100 0.035 0.000 0.765 14 P CB 0.546 32.266 31.700 0.033 0.000 0.823 15 G N 1.209 110.018 108.800 0.016 0.000 2.253 15 G HA2 -0.204 3.757 3.960 0.000 0.000 0.251 15 G HA3 -0.204 3.757 3.960 0.000 0.000 0.251 15 G C 0.537 175.437 174.900 -0.001 0.000 0.998 15 G CA 0.179 45.282 45.100 0.006 0.000 0.621 15 G HN 0.853 nan 8.290 nan 0.000 0.524 16 A N -0.388 122.434 122.820 0.003 0.000 2.257 16 A HA 0.880 5.200 4.320 0.000 0.000 0.290 16 A C 0.615 178.189 177.584 -0.016 0.000 1.201 16 A CA 0.888 52.922 52.037 -0.005 0.000 0.863 16 A CB 0.811 19.813 19.000 0.002 0.000 1.256 16 A HN 1.093 nan 8.150 nan 0.000 0.506 17 S N -1.896 113.788 115.700 -0.026 0.000 2.568 17 S HA 0.655 5.125 4.470 0.000 0.000 0.293 17 S C -0.836 173.735 174.600 -0.048 0.000 1.089 17 S CA -0.313 57.860 58.200 -0.045 0.000 0.945 17 S CB 1.714 64.881 63.200 -0.054 0.000 1.077 17 S HN 1.272 nan 8.310 nan 0.000 0.485 18 V N 0.286 120.158 119.914 -0.071 0.000 2.823 18 V HA 0.664 4.784 4.120 0.000 0.000 0.312 18 V C -0.699 175.340 176.094 -0.092 0.000 1.072 18 V CA -0.986 61.272 62.300 -0.070 0.000 0.937 18 V CB 1.707 33.490 31.823 -0.067 0.000 1.013 18 V HN 0.805 nan 8.190 nan 0.000 0.430 19 K N 3.536 123.898 120.400 -0.064 0.000 2.354 19 K HA 0.574 4.894 4.320 0.000 0.000 0.257 19 K C -0.982 175.644 176.600 0.043 0.000 1.062 19 K CA -0.563 55.695 56.287 -0.048 0.000 0.971 19 K CB 0.716 33.162 32.500 -0.090 0.000 1.305 19 K HN 0.763 nan 8.250 nan 0.000 0.449 20 L N 3.297 124.518 121.223 -0.004 0.000 2.367 20 L HA 0.166 4.506 4.340 0.000 0.000 0.275 20 L C 0.488 177.510 176.870 0.254 0.000 1.129 20 L CA -0.293 54.598 54.840 0.084 0.000 0.839 20 L CB 1.145 43.215 42.059 0.019 0.000 1.133 20 L HN 0.614 nan 8.230 nan 0.000 0.453 21 S N 1.869 117.740 115.700 0.285 0.000 2.549 21 S HA 0.517 4.987 4.470 0.000 0.000 0.297 21 S C -0.579 174.124 174.600 0.171 0.000 1.115 21 S CA -0.856 57.463 58.200 0.199 0.000 1.059 21 S CB 1.836 65.130 63.200 0.158 0.000 1.046 21 S HN 0.696 nan 8.310 nan 0.000 0.506 22 c N 3.591 122.211 118.600 0.034 0.000 2.455 22 c HA 0.551 5.121 4.570 0.000 0.000 0.321 22 c C -0.573 173.424 174.090 -0.156 0.000 1.102 22 c CA -0.620 55.689 56.329 -0.032 0.000 1.413 22 c CB -0.794 41.649 42.510 -0.112 0.000 1.952 22 c HN 1.024 nan 8.230 nan 0.000 0.428 23 K N 4.020 124.329 120.400 -0.151 0.000 2.276 23 K HA 0.620 4.940 4.320 0.000 0.000 0.285 23 K C 0.171 176.665 176.600 -0.178 0.000 1.062 23 K CA 0.128 56.287 56.287 -0.213 0.000 0.918 23 K CB 1.320 33.725 32.500 -0.158 0.000 1.055 23 K HN 0.784 nan 8.250 nan 0.000 0.477 24 A N 2.253 124.908 122.820 -0.275 0.000 2.303 24 A HA 0.636 4.956 4.320 0.000 0.000 0.317 24 A C -0.388 177.039 177.584 -0.262 0.000 1.149 24 A CA -0.463 51.457 52.037 -0.195 0.000 0.822 24 A CB 0.728 19.626 19.000 -0.170 0.000 1.131 24 A HN 0.719 nan 8.150 nan 0.000 0.493 25 S N -0.072 115.521 115.700 -0.178 0.000 2.570 25 S HA 0.730 5.200 4.470 0.000 0.000 0.270 25 S C 0.373 174.917 174.600 -0.093 0.000 1.149 25 S CA 0.191 58.285 58.200 -0.176 0.000 0.837 25 S CB 1.153 64.283 63.200 -0.116 0.000 1.124 25 S HN 2.614 nan 8.310 nan 0.000 0.465 26 G N -0.005 108.739 108.800 -0.092 0.000 2.195 26 G HA2 -0.109 3.851 3.960 0.000 0.000 0.246 26 G HA3 -0.109 3.851 3.960 0.000 0.000 0.246 26 G C -0.265 174.661 174.900 0.044 0.000 0.984 26 G CA 0.841 45.924 45.100 -0.029 0.000 0.633 26 G HN 2.163 nan 8.290 nan 0.000 0.525 27 Y N -1.270 118.959 120.300 -0.119 0.000 2.670 27 Y HA 0.670 5.221 4.550 0.000 0.000 0.334 27 Y C 0.026 175.929 175.900 0.006 0.000 1.185 27 Y CA -0.799 57.246 58.100 -0.092 0.000 1.053 27 Y CB 0.394 38.708 38.460 -0.244 0.000 1.298 27 Y HN 0.606 nan 8.280 nan 0.000 0.459 28 T N 0.395 115.028 114.554 0.132 0.000 2.775 28 T HA 0.108 4.458 4.350 0.000 0.000 0.287 28 T C 0.554 175.342 174.700 0.147 0.000 0.909 28 T CA -0.341 61.809 62.100 0.083 0.000 1.081 28 T CB -0.205 68.739 68.868 0.128 0.000 0.891 28 T HN 0.692 nan 8.240 nan 0.000 0.544 29 F N 4.152 123.938 119.950 -0.273 0.000 2.115 29 F HA -0.182 4.345 4.527 0.001 0.000 0.300 29 F C 2.387 178.252 175.800 0.108 0.000 1.092 29 F CA 2.316 60.196 58.000 -0.199 0.000 1.245 29 F CB -0.736 38.126 39.000 -0.231 0.000 0.995 29 F HN 0.702 nan 8.300 nan 0.000 0.481 30 T N -3.751 110.804 114.554 0.001 0.000 3.148 30 T HA 0.038 4.388 4.350 0.000 0.000 0.253 30 T C 1.841 176.515 174.700 -0.044 0.000 1.134 30 T CA 0.881 62.921 62.100 -0.100 0.000 1.051 30 T CB -0.295 68.557 68.868 -0.025 0.000 0.959 30 T HN 0.183 nan 8.240 nan 0.000 0.525 31 S N 0.055 115.793 115.700 0.064 0.000 2.524 31 S HA 0.309 4.779 4.470 0.000 0.000 0.216 31 S C -0.552 173.945 174.600 -0.172 0.000 0.987 31 S CA -0.308 57.877 58.200 -0.026 0.000 0.909 31 S CB -0.094 63.080 63.200 -0.043 0.000 0.781 31 S HN 0.613 nan 8.310 nan 0.000 0.521 32 Y N -0.769 119.528 120.300 -0.006 0.000 2.485 32 Y HA 0.430 4.980 4.550 0.001 0.000 0.345 32 Y C -0.230 175.623 175.900 -0.079 0.000 0.998 32 Y CA -2.029 56.047 58.100 -0.039 0.000 1.059 32 Y CB 0.519 38.958 38.460 -0.036 0.000 1.234 32 Y HN 0.126 nan 8.280 nan 0.000 0.461 33 W N 2.702 124.038 121.300 0.059 0.000 2.187 33 W HA 0.249 4.909 4.660 0.000 0.000 0.348 33 W C 0.020 176.464 176.519 -0.126 0.000 1.282 33 W CA -0.163 57.156 57.345 -0.044 0.000 1.271 33 W CB 0.321 29.648 29.460 -0.221 0.000 1.170 33 W HN 0.261 nan 8.180 nan 0.000 0.583 34 M N 3.438 123.205 119.600 0.278 0.000 2.181 34 M HA 0.335 4.815 4.480 0.000 0.000 0.323 34 M C -1.596 174.888 176.300 0.306 0.000 1.004 34 M CA -0.804 54.578 55.300 0.135 0.000 0.941 34 M CB 0.451 33.145 32.600 0.158 0.000 1.579 34 M HN 0.239 nan 8.290 nan 0.000 0.427 35 Y N 2.632 122.924 120.300 -0.014 0.000 2.453 35 Y HA 0.655 5.205 4.550 0.000 0.000 0.326 35 Y C -0.992 174.759 175.900 -0.247 0.000 1.186 35 Y CA -1.332 56.759 58.100 -0.014 0.000 1.200 35 Y CB 1.002 39.523 38.460 0.101 0.000 1.247 35 Y HN 0.677 nan 8.280 nan 0.000 0.482 36 W N -0.029 121.220 121.300 -0.085 0.000 2.915 36 W HA 0.727 5.387 4.660 0.000 0.000 0.337 36 W C -1.458 174.983 176.519 -0.130 0.000 1.102 36 W CA -0.730 56.565 57.345 -0.084 0.000 1.224 36 W CB 1.775 31.168 29.460 -0.112 0.000 1.416 36 W HN 0.073 nan 8.180 nan 0.000 0.503 37 V N 2.599 122.690 119.914 0.294 0.000 2.686 37 V HA 0.408 4.528 4.120 0.000 0.000 0.306 37 V C -0.541 175.756 176.094 0.337 0.000 1.065 37 V CA -1.554 60.928 62.300 0.304 0.000 0.894 37 V CB 1.813 33.903 31.823 0.446 0.000 1.004 37 V HN 0.433 nan 8.190 nan 0.000 0.424 38 K N 3.547 124.057 120.400 0.183 0.000 2.185 38 K HA 0.620 4.940 4.320 0.000 0.000 0.269 38 K C -0.745 175.904 176.600 0.082 0.000 0.987 38 K CA -0.503 55.791 56.287 0.011 0.000 0.865 38 K CB 1.423 33.938 32.500 0.025 0.000 1.090 38 K HN 0.772 nan 8.250 nan 0.000 0.450 39 Q N 4.412 124.199 119.800 -0.023 0.000 2.303 39 Q HA 0.259 4.599 4.340 0.000 0.000 0.267 39 Q C -1.217 174.758 176.000 -0.043 0.000 1.011 39 Q CA -0.720 55.117 55.803 0.058 0.000 0.740 39 Q CB 1.311 30.183 28.738 0.224 0.000 1.250 39 Q HN 0.570 nan 8.270 nan 0.000 0.458 40 R N 3.259 123.757 120.500 -0.004 0.000 2.500 40 R HA 0.403 4.744 4.340 0.000 0.000 0.275 40 R C -2.321 173.991 176.300 0.020 0.000 1.051 40 R CA -1.790 54.307 56.100 -0.004 0.000 1.088 40 R CB 0.565 30.879 30.300 0.024 0.000 1.063 40 R HN 0.449 nan 8.270 nan 0.000 0.511 41 P HA -0.015 nan 4.420 nan 0.000 0.263 41 P C 0.248 177.571 177.300 0.038 0.000 1.195 41 P CA 0.840 63.959 63.100 0.032 0.000 0.762 41 P CB 0.545 32.269 31.700 0.039 0.000 0.799 42 G N 1.633 110.455 108.800 0.037 0.000 2.153 42 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 42 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 42 G C 0.037 174.959 174.900 0.036 0.000 0.994 42 G CA -0.087 45.034 45.100 0.035 0.000 0.698 42 G HN 0.574 nan 8.290 nan 0.000 0.521 43 Q N -1.149 118.676 119.800 0.042 0.000 2.495 43 Q HA 0.647 4.987 4.340 0.000 0.000 0.283 43 Q C 0.974 177.007 176.000 0.055 0.000 1.097 43 Q CA -0.543 55.289 55.803 0.048 0.000 0.836 43 Q CB 1.592 30.363 28.738 0.054 0.000 1.426 43 Q HN 0.359 nan 8.270 nan 0.000 0.459 44 G N -0.081 108.756 108.800 0.061 0.000 2.494 44 G HA2 0.496 4.456 3.960 0.000 0.000 0.270 44 G HA3 0.496 4.456 3.960 0.000 0.000 0.270 44 G C -0.787 174.174 174.900 0.102 0.000 1.423 44 G CA -0.583 44.558 45.100 0.068 0.000 1.055 44 G HN 0.369 nan 8.290 nan 0.000 0.536 45 L N -0.351 120.944 121.223 0.119 0.000 2.317 45 L HA 0.517 4.857 4.340 0.000 0.000 0.281 45 L C -0.037 176.959 176.870 0.209 0.000 1.024 45 L CA -0.363 54.585 54.840 0.179 0.000 0.810 45 L CB 1.939 44.110 42.059 0.186 0.000 1.240 45 L HN 0.493 nan 8.230 nan 0.000 0.427 46 E N 1.781 122.130 120.200 0.249 0.000 2.218 46 E HA 0.165 4.515 4.350 0.000 0.000 0.263 46 E C -1.738 175.040 176.600 0.297 0.000 0.879 46 E CA -0.762 55.812 56.400 0.290 0.000 0.762 46 E CB 1.516 31.416 29.700 0.333 0.000 1.166 46 E HN 0.499 nan 8.360 nan 0.000 0.415 47 W N 7.079 128.445 121.300 0.111 0.000 2.388 47 W HA 0.257 4.917 4.660 0.000 0.000 0.308 47 W C -0.068 176.450 176.519 -0.003 0.000 1.263 47 W CA -0.200 57.161 57.345 0.027 0.000 1.286 47 W CB 0.372 29.800 29.460 -0.053 0.000 1.294 47 W HN 0.668 nan 8.180 nan 0.000 0.493 48 I N 4.978 125.183 120.570 -0.608 0.000 2.277 48 I HA 0.194 4.365 4.170 0.000 0.000 0.243 48 I C 1.588 177.140 176.117 -0.942 0.000 1.094 48 I CA 1.371 62.177 61.300 -0.824 0.000 1.393 48 I CB -0.573 36.957 38.000 -0.783 0.000 1.078 48 I HN 0.584 nan 8.210 nan 0.000 0.417 49 G N 0.174 108.053 108.800 -1.535 0.000 2.340 49 G HA2 0.401 4.362 3.960 0.000 0.000 0.299 49 G HA3 0.401 4.362 3.960 0.000 0.000 0.299 49 G C -1.853 172.472 174.900 -0.957 0.000 1.291 49 G CA -0.591 43.600 45.100 -1.515 0.000 0.841 49 G HN 0.223 nan 8.290 nan 0.000 0.500 50 E N -1.415 118.516 120.200 -0.447 0.000 2.367 50 E HA 0.770 5.120 4.350 0.000 0.000 0.273 50 E C -1.612 175.061 176.600 0.122 0.000 0.903 50 E CA -1.048 55.390 56.400 0.063 0.000 0.764 50 E CB 3.036 32.776 29.700 0.067 0.000 1.252 50 E HN 0.716 nan 8.360 nan 0.000 0.446 51 I N 1.440 122.270 120.570 0.433 0.000 2.569 51 I HA 0.244 4.414 4.170 0.000 0.000 0.290 51 I C -1.555 174.889 176.117 0.545 0.000 1.088 51 I CA -0.763 60.781 61.300 0.407 0.000 1.047 51 I CB 1.927 40.080 38.000 0.254 0.000 1.237 51 I HN 0.618 nan 8.210 nan 0.000 0.421 52 D N 9.187 129.860 120.400 0.456 0.000 2.365 52 D HA 0.265 4.905 4.640 0.000 0.000 0.237 52 D C -1.925 174.425 176.300 0.082 0.000 1.190 52 D CA -2.077 51.997 54.000 0.123 0.000 0.867 52 D CB 1.760 42.608 40.800 0.080 0.000 1.050 52 D HN 0.275 nan 8.370 nan 0.000 0.491 53 P HA -0.115 nan 4.420 nan 0.000 0.225 53 P C 1.284 178.578 177.300 -0.009 0.000 1.148 53 P CA 0.764 63.797 63.100 -0.112 0.000 0.779 53 P CB 0.244 31.540 31.700 -0.674 0.000 0.780 54 S N 0.013 115.701 115.700 -0.020 0.000 2.377 54 S HA -0.110 4.360 4.470 0.000 0.000 0.223 54 S C 1.408 176.027 174.600 0.030 0.000 1.030 54 S CA 1.376 59.571 58.200 -0.009 0.000 0.970 54 S CB -0.903 62.254 63.200 -0.071 0.000 0.830 54 S HN 0.176 nan 8.310 nan 0.000 0.473 55 D N -0.897 119.541 120.400 0.064 0.000 2.503 55 D HA 0.303 4.944 4.640 0.000 0.000 0.218 55 D C 0.256 176.644 176.300 0.146 0.000 1.183 55 D CA 0.331 54.386 54.000 0.093 0.000 0.827 55 D CB -0.160 40.690 40.800 0.083 0.000 1.034 55 D HN 0.200 nan 8.370 nan 0.000 0.510 56 S N -0.744 115.052 115.700 0.160 0.000 3.476 56 S HA -0.273 4.198 4.470 0.000 0.000 0.309 56 S C -0.075 174.649 174.600 0.207 0.000 1.222 56 S CA 0.227 58.532 58.200 0.175 0.000 0.922 56 S CB -2.541 60.746 63.200 0.146 0.000 1.023 56 S HN 0.687 nan 8.310 nan 0.000 0.591 57 Y N 3.200 123.588 120.300 0.147 0.000 2.620 57 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 57 Y C 0.683 176.711 175.900 0.214 0.000 1.186 57 Y CA 0.892 59.100 58.100 0.181 0.000 1.467 57 Y CB 0.526 39.111 38.460 0.209 0.000 1.262 57 Y HN 0.314 nan 8.280 nan 0.000 0.550 58 T N 3.428 117.626 114.554 -0.593 0.000 2.908 58 T HA 0.483 4.833 4.350 0.000 0.000 0.290 58 T C -1.135 173.094 174.700 -0.784 0.000 1.034 58 T CA -1.090 60.680 62.100 -0.550 0.000 1.010 58 T CB 1.721 70.375 68.868 -0.357 0.000 1.068 58 T HN 0.672 nan 8.240 nan 0.000 0.481 59 N N 0.592 118.939 118.700 -0.589 0.000 2.397 59 N HA 0.395 5.135 4.740 0.000 0.000 0.291 59 N C -2.174 173.110 175.510 -0.378 0.000 1.065 59 N CA -0.630 52.230 53.050 -0.318 0.000 0.884 59 N CB 1.206 39.656 38.487 -0.062 0.000 1.551 59 N HN 0.703 nan 8.380 nan 0.000 0.487 60 Y N 0.896 121.175 120.300 -0.036 0.000 2.446 60 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 60 Y C 0.884 176.818 175.900 0.057 0.000 1.055 60 Y CA -0.867 57.185 58.100 -0.080 0.000 1.101 60 Y CB 1.059 39.493 38.460 -0.043 0.000 1.221 60 Y HN 0.471 nan 8.280 nan 0.000 0.460 61 N N 1.928 120.754 118.700 0.210 0.000 2.468 61 N HA -0.065 4.675 4.740 0.000 0.000 0.265 61 N C 0.953 176.639 175.510 0.292 0.000 1.199 61 N CA 0.279 53.541 53.050 0.353 0.000 0.928 61 N CB 1.167 39.928 38.487 0.456 0.000 1.059 61 N HN 0.742 nan 8.380 nan 0.000 0.467 62 Q N 3.281 123.199 119.800 0.197 0.000 2.173 62 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 62 Q C 0.786 176.801 176.000 0.025 0.000 0.989 62 Q CA 1.777 57.641 55.803 0.102 0.000 0.872 62 Q CB -0.097 28.683 28.738 0.071 0.000 0.909 62 Q HN 0.608 nan 8.270 nan 0.000 0.420 63 N N -0.949 117.735 118.700 -0.027 0.000 2.443 63 N HA -0.129 4.611 4.740 0.000 0.000 0.184 63 N C 0.199 175.405 175.510 -0.505 0.000 1.037 63 N CA 0.963 53.840 53.050 -0.287 0.000 0.896 63 N CB -0.004 38.226 38.487 -0.427 0.000 0.959 63 N HN 0.332 nan 8.380 nan 0.000 0.442 64 F N 0.466 120.423 119.950 0.011 0.000 2.706 64 F HA 0.219 4.746 4.527 0.000 0.000 0.313 64 F C 1.195 176.921 175.800 -0.123 0.000 1.096 64 F CA -0.366 57.617 58.000 -0.028 0.000 1.219 64 F CB -0.184 38.819 39.000 0.004 0.000 1.051 64 F HN -0.248 nan 8.300 nan 0.000 0.568 65 K N 0.934 121.333 120.400 -0.002 0.000 2.436 65 K HA 0.454 4.774 4.320 0.000 0.000 0.282 65 K C 1.334 177.846 176.600 -0.146 0.000 1.044 65 K CA 0.461 56.662 56.287 -0.142 0.000 1.028 65 K CB -0.909 31.551 32.500 -0.068 0.000 0.919 65 K HN 0.776 nan 8.250 nan 0.000 0.474 66 G N 1.363 110.031 108.800 -0.221 0.000 2.225 66 G HA2 -0.283 3.678 3.960 0.000 0.000 0.254 66 G HA3 -0.283 3.678 3.960 0.000 0.000 0.254 66 G C 1.285 176.116 174.900 -0.114 0.000 0.988 66 G CA 0.949 45.958 45.100 -0.152 0.000 0.625 66 G HN 0.777 nan 8.290 nan 0.000 0.527 67 K N 0.423 120.771 120.400 -0.086 0.000 2.214 67 K HA 0.679 4.999 4.320 0.000 0.000 0.201 67 K C 1.260 177.831 176.600 -0.048 0.000 1.049 67 K CA 1.498 57.773 56.287 -0.021 0.000 0.978 67 K CB 0.152 32.703 32.500 0.085 0.000 0.842 67 K HN 0.890 nan 8.250 nan 0.000 0.474 68 A N 0.043 122.816 122.820 -0.080 0.000 2.350 68 A HA 0.625 4.946 4.320 0.000 0.000 0.324 68 A C -1.093 176.385 177.584 -0.177 0.000 1.118 68 A CA -0.624 51.337 52.037 -0.126 0.000 0.783 68 A CB 1.457 20.393 19.000 -0.107 0.000 1.236 68 A HN 0.136 nan 8.150 nan 0.000 0.457 69 T N 2.623 117.106 114.554 -0.118 0.000 2.841 69 T HA 0.551 4.902 4.350 0.000 0.000 0.285 69 T C -0.547 174.161 174.700 0.012 0.000 0.991 69 T CA -0.218 61.867 62.100 -0.024 0.000 0.966 69 T CB 0.736 69.568 68.868 -0.060 0.000 0.962 69 T HN 0.462 nan 8.240 nan 0.000 0.438 70 L N 3.877 125.190 121.223 0.151 0.000 2.282 70 L HA 0.710 5.050 4.340 0.000 0.000 0.288 70 L C 0.673 177.610 176.870 0.112 0.000 1.033 70 L CA -0.678 54.181 54.840 0.033 0.000 0.807 70 L CB 1.308 43.347 42.059 -0.034 0.000 1.209 70 L HN 0.797 nan 8.230 nan 0.000 0.423 71 T N -0.005 114.647 114.554 0.164 0.000 2.883 71 T HA 0.801 5.151 4.350 0.000 0.000 0.296 71 T C -0.443 174.480 174.700 0.371 0.000 1.117 71 T CA -0.791 61.448 62.100 0.232 0.000 1.006 71 T CB 2.127 71.104 68.868 0.182 0.000 1.191 71 T HN 0.413 nan 8.240 nan 0.000 0.508 72 V N -1.591 118.540 119.914 0.361 0.000 3.074 72 V HA 0.895 5.015 4.120 0.000 0.000 0.314 72 V C -1.627 174.703 176.094 0.393 0.000 1.117 72 V CA -0.997 61.560 62.300 0.428 0.000 1.014 72 V CB 1.877 33.979 31.823 0.466 0.000 1.057 72 V HN 1.081 nan 8.190 nan 0.000 0.438 73 D N 0.765 121.379 120.400 0.356 0.000 2.481 73 D HA 0.438 5.079 4.640 0.000 0.000 0.246 73 D C 0.559 176.949 176.300 0.149 0.000 1.109 73 D CA -0.461 53.690 54.000 0.252 0.000 0.845 73 D CB 2.217 43.201 40.800 0.305 0.000 1.160 73 D HN 0.614 nan 8.370 nan 0.000 0.534 74 K N 1.121 121.620 120.400 0.164 0.000 2.062 74 K HA -0.087 4.233 4.320 0.000 0.000 0.205 74 K C 1.942 178.575 176.600 0.054 0.000 1.051 74 K CA 1.255 57.641 56.287 0.165 0.000 0.941 74 K CB 0.050 32.641 32.500 0.153 0.000 0.719 74 K HN 0.525 nan 8.250 nan 0.000 0.440 75 S N 0.971 116.689 115.700 0.031 0.000 2.368 75 S HA -0.151 4.319 4.470 0.000 0.000 0.225 75 S C 2.031 176.599 174.600 -0.052 0.000 1.030 75 S CA 1.637 59.835 58.200 -0.004 0.000 0.999 75 S CB -0.447 62.757 63.200 0.007 0.000 0.844 75 S HN 0.292 nan 8.310 nan 0.000 0.459 76 S N 0.432 116.092 115.700 -0.067 0.000 2.593 76 S HA 0.244 4.714 4.470 0.000 0.000 0.217 76 S C 0.655 175.087 174.600 -0.280 0.000 0.966 76 S CA 0.327 58.454 58.200 -0.121 0.000 0.914 76 S CB -0.731 62.436 63.200 -0.056 0.000 0.776 76 S HN 0.470 nan 8.310 nan 0.000 0.523 77 S N 1.042 116.502 115.700 -0.401 0.000 3.549 77 S HA -0.126 4.345 4.470 0.000 0.000 0.366 77 S C -0.052 173.770 174.600 -1.295 0.000 1.012 77 S CA 1.026 58.670 58.200 -0.927 0.000 1.141 77 S CB -2.140 60.686 63.200 -0.625 0.000 0.910 77 S HN 0.806 nan 8.310 nan 0.000 0.471 78 T N 1.505 115.498 114.554 -0.935 0.000 2.807 78 T HA 0.704 5.055 4.350 0.000 0.000 0.279 78 T C 0.057 174.432 174.700 -0.541 0.000 0.993 78 T CA 0.024 61.684 62.100 -0.735 0.000 0.970 78 T CB 1.857 70.350 68.868 -0.625 0.000 0.950 78 T HN 0.507 nan 8.240 nan 0.000 0.441 79 A N 2.960 125.623 122.820 -0.262 0.000 2.312 79 A HA 0.868 5.188 4.320 0.000 0.000 0.326 79 A C -1.075 176.491 177.584 -0.030 0.000 1.172 79 A CA -0.587 51.545 52.037 0.157 0.000 0.821 79 A CB 0.345 19.674 19.000 0.548 0.000 1.166 79 A HN 0.706 nan 8.150 nan 0.000 0.493 80 F N 0.711 120.853 119.950 0.321 0.000 2.546 80 F HA 0.656 5.183 4.527 0.000 0.000 0.320 80 F C 0.128 175.757 175.800 -0.285 0.000 1.076 80 F CA -0.537 57.514 58.000 0.085 0.000 0.928 80 F CB 2.358 41.369 39.000 0.019 0.000 1.189 80 F HN 0.525 nan 8.300 nan 0.000 0.465 81 M N 3.378 122.680 119.600 -0.497 0.000 2.142 81 M HA 0.332 4.812 4.480 0.000 0.000 0.299 81 M C -1.319 174.740 176.300 -0.401 0.000 0.960 81 M CA -0.396 54.442 55.300 -0.769 0.000 0.920 81 M CB 1.492 33.121 32.600 -1.617 0.000 1.541 81 M HN 0.701 nan 8.290 nan 0.000 0.429 82 Q N 4.876 124.519 119.800 -0.261 0.000 2.274 82 Q HA 0.515 4.855 4.340 0.000 0.000 0.256 82 Q C -1.842 174.032 176.000 -0.209 0.000 0.927 82 Q CA -0.433 55.254 55.803 -0.193 0.000 0.939 82 Q CB 1.172 29.829 28.738 -0.134 0.000 1.201 82 Q HN 0.786 nan 8.270 nan 0.000 0.426 83 L N 2.497 123.598 121.223 -0.202 0.000 2.313 83 L HA 0.424 4.764 4.340 0.000 0.000 0.283 83 L C -0.216 176.590 176.870 -0.107 0.000 1.013 83 L CA -0.492 54.243 54.840 -0.174 0.000 0.816 83 L CB 2.002 43.916 42.059 -0.242 0.000 1.236 83 L HN 0.545 nan 8.230 nan 0.000 0.419 84 S N 0.597 116.251 115.700 -0.078 0.000 2.617 84 S HA 0.298 4.768 4.470 0.000 0.000 0.283 84 S C -0.010 174.570 174.600 -0.033 0.000 1.189 84 S CA -0.525 57.641 58.200 -0.057 0.000 1.036 84 S CB 1.478 64.642 63.200 -0.060 0.000 1.014 84 S HN 0.815 nan 8.310 nan 0.000 0.522 85 S N 1.623 117.308 115.700 -0.026 0.000 3.254 85 S HA -0.185 4.285 4.470 0.000 0.000 0.327 85 S C -0.147 174.453 174.600 0.000 0.000 0.892 85 S CA 0.123 58.315 58.200 -0.013 0.000 1.357 85 S CB -1.869 61.323 63.200 -0.014 0.000 1.022 85 S HN 0.588 nan 8.310 nan 0.000 0.524 86 L N 2.843 124.069 121.223 0.006 0.000 2.367 86 L HA 0.446 4.787 4.340 0.000 0.000 0.275 86 L C 1.361 178.253 176.870 0.037 0.000 1.129 86 L CA 0.205 55.060 54.840 0.024 0.000 0.839 86 L CB 0.630 42.705 42.059 0.026 0.000 1.133 86 L HN 0.863 nan 8.230 nan 0.000 0.453 87 T N -1.690 112.894 114.554 0.049 0.000 2.870 87 T HA 0.148 4.498 4.350 0.000 0.000 0.277 87 T C 0.996 175.737 174.700 0.068 0.000 1.000 87 T CA -0.349 61.781 62.100 0.050 0.000 0.982 87 T CB 1.608 70.499 68.868 0.039 0.000 1.249 87 T HN 0.405 nan 8.240 nan 0.000 0.589 88 S N -0.299 115.439 115.700 0.063 0.000 2.400 88 S HA -0.152 4.318 4.470 0.000 0.000 0.232 88 S C 1.962 176.610 174.600 0.080 0.000 1.025 88 S CA 1.205 59.448 58.200 0.072 0.000 0.993 88 S CB -0.721 62.515 63.200 0.059 0.000 0.808 88 S HN 0.638 nan 8.310 nan 0.000 0.478 89 Q N 0.866 120.711 119.800 0.074 0.000 2.226 89 Q HA -0.060 4.281 4.340 0.000 0.000 0.204 89 Q C 1.187 177.264 176.000 0.127 0.000 0.975 89 Q CA 1.034 56.886 55.803 0.083 0.000 0.866 89 Q CB -0.486 28.290 28.738 0.062 0.000 0.915 89 Q HN 0.620 nan 8.270 nan 0.000 0.440 90 D N 0.627 121.117 120.400 0.149 0.000 2.349 90 D HA -0.028 4.612 4.640 0.000 0.000 0.215 90 D C 0.273 176.740 176.300 0.278 0.000 1.016 90 D CA 0.214 54.358 54.000 0.240 0.000 0.870 90 D CB 0.155 41.065 40.800 0.183 0.000 0.917 90 D HN 0.114 nan 8.370 nan 0.000 0.524 91 S N 0.431 116.237 115.700 0.176 0.000 2.430 91 S HA 0.589 5.059 4.470 0.000 0.000 0.282 91 S C 0.073 174.726 174.600 0.088 0.000 1.186 91 S CA -0.569 57.722 58.200 0.152 0.000 1.060 91 S CB 1.419 64.690 63.200 0.118 0.000 0.966 91 S HN 0.225 nan 8.310 nan 0.000 0.501 92 A N 3.057 125.905 122.820 0.047 0.000 2.483 92 A HA 0.632 4.953 4.320 0.000 0.000 0.294 92 A C -1.093 176.347 177.584 -0.241 0.000 1.077 92 A CA -0.841 51.104 52.037 -0.153 0.000 0.633 92 A CB 0.478 19.284 19.000 -0.324 0.000 1.318 92 A HN 0.880 nan 8.150 nan 0.000 0.455 93 V N 1.001 120.720 119.914 -0.326 0.000 2.432 93 V HA 0.419 4.539 4.120 0.000 0.000 0.275 93 V C -1.243 174.517 176.094 -0.557 0.000 1.043 93 V CA 0.156 62.233 62.300 -0.371 0.000 0.925 93 V CB 0.346 31.940 31.823 -0.382 0.000 0.985 93 V HN 0.613 nan 8.190 nan 0.000 0.466 94 Y N 4.773 124.950 120.300 -0.206 0.000 2.334 94 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 94 Y C -0.203 175.652 175.900 -0.075 0.000 0.960 94 Y CA -0.616 57.460 58.100 -0.040 0.000 1.164 94 Y CB 1.165 39.688 38.460 0.105 0.000 1.155 94 Y HN 0.496 nan 8.280 nan 0.000 0.478 95 F N 2.718 122.862 119.950 0.323 0.000 2.404 95 F HA 0.482 5.010 4.527 0.000 0.000 0.339 95 F C 0.461 176.246 175.800 -0.025 0.000 1.105 95 F CA -1.205 56.928 58.000 0.222 0.000 1.087 95 F CB 0.807 40.052 39.000 0.409 0.000 1.143 95 F HN 0.504 nan 8.300 nan 0.000 0.491 96 c N 1.669 120.147 118.600 -0.203 0.000 2.370 96 c HA 0.976 5.546 4.570 0.000 0.000 0.354 96 c C -0.192 173.623 174.090 -0.458 0.000 1.218 96 c CA -0.691 55.130 56.329 -0.847 0.000 2.154 96 c CB 0.129 41.800 42.510 -1.397 0.000 2.391 96 c HN 1.073 nan 8.230 nan 0.000 0.540 97 A N 3.315 125.794 122.820 -0.570 0.000 2.517 97 A HA 0.738 5.058 4.320 0.000 0.000 0.297 97 A C -0.487 176.810 177.584 -0.478 0.000 1.050 97 A CA -0.608 51.042 52.037 -0.646 0.000 0.694 97 A CB 0.946 19.130 19.000 -1.361 0.000 1.277 97 A HN 1.065 nan 8.150 nan 0.000 0.400 98 R N 0.873 121.145 120.500 -0.379 0.000 2.594 98 R HA 0.534 4.875 4.340 0.000 0.000 0.272 98 R C -0.372 175.718 176.300 -0.350 0.000 1.074 98 R CA 0.358 56.278 56.100 -0.300 0.000 1.105 98 R CB 0.710 30.808 30.300 -0.336 0.000 1.008 98 R HN 0.744 nan 8.270 nan 0.000 0.472 99 S N 4.291 119.827 115.700 -0.273 0.000 2.614 99 S HA 0.411 4.881 4.470 0.000 0.000 0.275 99 S C -2.728 171.945 174.600 0.120 0.000 1.161 99 S CA -1.621 56.450 58.200 -0.215 0.000 0.969 99 S CB 1.693 64.412 63.200 -0.802 0.000 1.059 99 S HN 0.429 nan 8.310 nan 0.000 0.482 100 P HA 0.143 nan 4.420 nan 0.000 0.264 100 P C -0.132 177.153 177.300 -0.025 0.000 1.183 100 P CA 0.369 63.387 63.100 -0.135 0.000 0.763 100 P CB 0.356 31.670 31.700 -0.643 0.000 0.807 101 H N 2.964 121.876 119.070 -0.263 0.000 2.334 101 H HA 0.079 4.635 4.556 0.000 0.000 0.315 101 H C -0.214 175.132 175.328 0.030 0.000 1.056 101 H CA 0.072 55.999 56.048 -0.202 0.000 1.418 101 H CB -0.053 29.257 29.762 -0.754 0.000 1.464 101 H HN 0.185 nan 8.280 nan 0.000 0.587 102 Y N 0.778 121.088 120.300 0.017 0.000 2.903 102 Y HA -0.267 4.283 4.550 0.000 0.000 0.119 102 Y C -1.341 174.660 175.900 0.168 0.000 1.882 102 Y CA -0.588 57.587 58.100 0.126 0.000 1.019 102 Y CB -2.058 36.564 38.460 0.271 0.000 1.646 102 Y HN 0.275 nan 8.280 nan 0.000 0.329 103 Y N 2.624 123.081 120.300 0.262 0.000 2.497 103 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 103 Y C 1.592 177.612 175.900 0.199 0.000 1.199 103 Y CA 1.090 59.271 58.100 0.136 0.000 1.425 103 Y CB 0.732 39.123 38.460 -0.116 0.000 1.291 103 Y HN 0.712 nan 8.280 nan 0.000 0.562 104 G N 1.442 110.405 108.800 0.271 0.000 2.147 104 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 104 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 104 G C 0.078 175.039 174.900 0.102 0.000 1.005 104 G CA 0.347 45.546 45.100 0.166 0.000 0.713 104 G HN 0.829 nan 8.290 nan 0.000 0.515 105 T N -1.451 113.154 114.554 0.085 0.000 2.907 105 T HA 0.649 4.999 4.350 0.000 0.000 0.290 105 T C 1.601 176.233 174.700 -0.114 0.000 1.066 105 T CA 0.892 62.950 62.100 -0.071 0.000 1.012 105 T CB 1.257 70.022 68.868 -0.171 0.000 1.184 105 T HN 0.650 nan 8.240 nan 0.000 0.522 106 T N -0.204 114.157 114.554 -0.322 0.000 3.107 106 T HA 0.247 4.597 4.350 0.000 0.000 0.249 106 T C 0.104 174.620 174.700 -0.307 0.000 1.096 106 T CA 0.091 62.013 62.100 -0.297 0.000 1.012 106 T CB -0.530 68.137 68.868 -0.335 0.000 0.977 106 T HN 0.483 nan 8.240 nan 0.000 0.527 107 Y N 2.822 123.033 120.300 -0.147 0.000 2.436 107 Y HA 0.430 4.981 4.550 0.001 0.000 0.336 107 Y C 0.593 176.363 175.900 -0.217 0.000 1.049 107 Y CA -1.415 56.523 58.100 -0.270 0.000 1.294 107 Y CB 0.147 38.383 38.460 -0.374 0.000 1.179 107 Y HN 0.089 nan 8.280 nan 0.000 0.520 108 N N 2.794 121.412 118.700 -0.137 0.000 2.417 108 N HA 0.352 5.093 4.740 0.000 0.000 0.300 108 N C -1.348 174.011 175.510 -0.251 0.000 1.102 108 N CA -0.754 52.252 53.050 -0.073 0.000 0.886 108 N CB 1.460 39.902 38.487 -0.076 0.000 1.203 108 N HN 0.490 nan 8.380 nan 0.000 0.496 109 Y N 0.144 120.494 120.300 0.083 0.000 2.524 109 Y HA 0.440 4.990 4.550 0.000 0.000 0.344 109 Y C -1.556 174.381 175.900 0.062 0.000 1.012 109 Y CA -1.468 56.674 58.100 0.069 0.000 1.068 109 Y CB 1.403 39.914 38.460 0.086 0.000 1.249 109 Y HN 0.405 nan 8.280 nan 0.000 0.468 110 P HA 0.197 nan 4.420 nan 0.000 0.302 110 P C -1.074 176.294 177.300 0.113 0.000 1.301 110 P CA -0.305 62.884 63.100 0.148 0.000 0.745 110 P CB 0.867 32.636 31.700 0.115 0.000 1.331 111 M N 0.891 120.544 119.600 0.089 0.000 2.061 111 M HA 0.123 4.603 4.480 0.000 0.000 0.346 111 M C 0.764 177.076 176.300 0.020 0.000 1.112 111 M CA -0.278 54.967 55.300 -0.092 0.000 1.021 111 M CB 1.039 33.393 32.600 -0.410 0.000 1.530 111 M HN 0.279 nan 8.290 nan 0.000 0.437 112 D N 2.007 122.354 120.400 -0.089 0.000 2.201 112 D HA -0.064 4.576 4.640 0.000 0.000 0.209 112 D C -0.311 175.785 176.300 -0.340 0.000 0.961 112 D CA 1.177 55.069 54.000 -0.180 0.000 0.861 112 D CB 0.013 40.672 40.800 -0.234 0.000 0.997 112 D HN 0.410 nan 8.370 nan 0.000 0.486 113 Y N -0.932 119.322 120.300 -0.078 0.000 2.364 113 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 113 Y C -0.754 175.114 175.900 -0.053 0.000 0.975 113 Y CA -1.196 56.892 58.100 -0.019 0.000 1.089 113 Y CB 1.419 39.788 38.460 -0.151 0.000 1.192 113 Y HN -0.197 nan 8.280 nan 0.000 0.454 114 W N 1.206 122.529 121.300 0.037 0.000 2.689 114 W HA 0.682 5.343 4.660 0.000 0.000 0.340 114 W C 0.367 176.918 176.519 0.054 0.000 1.060 114 W CA -1.192 56.154 57.345 0.001 0.000 1.218 114 W CB 1.423 30.829 29.460 -0.090 0.000 1.410 114 W HN 0.676 nan 8.180 nan 0.000 0.528 115 G N 0.917 109.889 108.800 0.288 0.000 2.634 115 G HA2 0.126 4.086 3.960 0.000 0.000 0.255 115 G HA3 0.126 4.086 3.960 0.000 0.000 0.255 115 G C 0.410 175.534 174.900 0.374 0.000 1.205 115 G CA -0.398 44.845 45.100 0.239 0.000 0.884 115 G HN 0.502 nan 8.290 nan 0.000 0.549 116 Q N -0.153 119.797 119.800 0.250 0.000 2.472 116 Q HA 0.144 4.484 4.340 0.000 0.000 0.208 116 Q C 1.292 177.430 176.000 0.231 0.000 0.958 116 Q CA 0.789 56.743 55.803 0.251 0.000 0.932 116 Q CB 0.013 28.826 28.738 0.125 0.000 1.007 116 Q HN 1.169 nan 8.270 nan 0.000 0.508 117 G N 1.113 109.994 108.800 0.134 0.000 2.767 117 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 117 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 117 G C -0.606 174.211 174.900 -0.138 0.000 1.213 117 G CA -0.337 44.611 45.100 -0.254 0.000 0.803 117 G HN 0.081 nan 8.290 nan 0.000 0.603 118 T N 1.840 116.353 114.554 -0.068 0.000 2.749 118 T HA 0.582 4.932 4.350 0.000 0.000 0.287 118 T C 0.867 175.564 174.700 -0.004 0.000 0.970 118 T CA 0.280 62.383 62.100 0.005 0.000 0.980 118 T CB 1.149 70.072 68.868 0.093 0.000 0.924 118 T HN 1.577 nan 8.240 nan 0.000 0.456 119 S N 2.948 118.623 115.700 -0.042 0.000 2.405 119 S HA 0.348 4.819 4.470 0.000 0.000 0.291 119 S C 0.140 174.753 174.600 0.022 0.000 1.137 119 S CA -0.832 57.347 58.200 -0.035 0.000 1.061 119 S CB -0.106 63.050 63.200 -0.072 0.000 1.001 119 S HN 0.437 nan 8.310 nan 0.000 0.507 120 V N 4.527 124.511 119.914 0.116 0.000 2.461 120 V HA 0.349 4.470 4.120 0.000 0.000 0.275 120 V C 0.409 176.562 176.094 0.098 0.000 1.047 120 V CA -0.235 62.145 62.300 0.134 0.000 0.955 120 V CB 1.217 33.190 31.823 0.250 0.000 0.988 120 V HN 0.970 nan 8.190 nan 0.000 0.471 121 T N 4.768 119.354 114.554 0.053 0.000 2.791 121 T HA 0.394 4.744 4.350 0.000 0.000 0.288 121 T C -0.280 174.478 174.700 0.096 0.000 0.999 121 T CA -0.331 61.804 62.100 0.058 0.000 0.952 121 T CB 1.377 70.227 68.868 -0.030 0.000 0.938 121 T HN 0.317 nan 8.240 nan 0.000 0.444 122 V N 3.712 123.699 119.914 0.121 0.000 2.339 122 V HA 0.626 4.746 4.120 0.000 0.000 0.261 122 V C 0.304 176.487 176.094 0.148 0.000 1.058 122 V CA -0.145 62.226 62.300 0.118 0.000 0.897 122 V CB 0.618 32.500 31.823 0.099 0.000 1.052 122 V HN 0.901 nan 8.190 nan 0.000 0.480 123 S N 3.223 119.025 115.700 0.170 0.000 2.596 123 S HA 0.513 4.984 4.470 0.000 0.000 0.270 123 S C -0.628 174.057 174.600 0.142 0.000 1.155 123 S CA -0.453 57.864 58.200 0.194 0.000 0.827 123 S CB 2.240 65.670 63.200 0.384 0.000 1.130 123 S HN 0.541 nan 8.310 nan 0.000 0.467 124 S N 2.232 117.982 115.700 0.084 0.000 2.399 124 S HA 0.639 5.109 4.470 0.000 0.000 0.301 124 S C 0.393 175.018 174.600 0.041 0.000 1.093 124 S CA 0.564 58.794 58.200 0.050 0.000 1.077 124 S CB -0.643 62.569 63.200 0.019 0.000 0.980 124 S HN 1.807 nan 8.310 nan 0.000 0.494 125 A N 4.508 127.370 122.820 0.070 0.000 6.500 125 A HA -0.097 4.224 4.320 0.000 0.000 0.250 125 A C 0.381 178.021 177.584 0.094 0.000 2.143 125 A CA 0.825 52.904 52.037 0.070 0.000 0.705 125 A CB -0.937 18.081 19.000 0.031 0.000 1.015 125 A HN 1.085 nan 8.150 nan 0.000 0.374 126 K N -2.161 118.288 120.400 0.082 0.000 3.241 126 K HA -0.126 4.194 4.320 0.000 0.000 0.270 126 K C 0.052 176.800 176.600 0.247 0.000 1.118 126 K CA 1.510 57.844 56.287 0.080 0.000 0.792 126 K CB -2.806 29.655 32.500 -0.065 0.000 1.283 126 K HN 2.025 nan 8.250 nan 0.000 0.480 127 T N 1.004 115.716 114.554 0.263 0.000 2.779 127 T HA 0.395 4.745 4.350 0.000 0.000 0.296 127 T C 0.127 174.975 174.700 0.248 0.000 0.938 127 T CA 0.645 62.933 62.100 0.314 0.000 1.119 127 T CB 0.342 69.343 68.868 0.220 0.000 0.891 127 T HN 0.382 nan 8.240 nan 0.000 0.526 128 T N 4.617 119.344 114.554 0.288 0.000 2.921 128 T HA 0.642 4.992 4.350 0.000 0.000 0.297 128 T C -3.068 171.716 174.700 0.140 0.000 1.013 128 T CA -1.825 60.387 62.100 0.187 0.000 0.990 128 T CB 1.862 70.816 68.868 0.143 0.000 1.023 128 T HN 0.408 nan 8.240 nan 0.000 0.447 129 P HA 0.316 nan 4.420 nan 0.000 0.272 129 P C -2.605 174.656 177.300 -0.065 0.000 1.230 129 P CA -1.416 61.676 63.100 -0.013 0.000 0.788 129 P CB -0.380 31.343 31.700 0.039 0.000 0.949 130 P HA 0.144 nan 4.420 nan 0.000 0.277 130 P C -0.553 176.677 177.300 -0.115 0.000 1.240 130 P CA -0.180 62.868 63.100 -0.087 0.000 0.798 130 P CB 0.581 32.141 31.700 -0.233 0.000 0.979 131 S N 0.725 116.339 115.700 -0.143 0.000 2.438 131 S HA 0.335 4.805 4.470 0.000 0.000 0.293 131 S C -0.036 174.190 174.600 -0.622 0.000 1.141 131 S CA -0.557 57.432 58.200 -0.352 0.000 1.080 131 S CB 0.430 63.442 63.200 -0.313 0.000 0.978 131 S HN 0.182 nan 8.310 nan 0.000 0.479 132 V N 5.227 124.794 119.914 -0.578 0.000 2.328 132 V HA 0.380 4.501 4.120 0.000 0.000 0.278 132 V C -1.121 174.724 176.094 -0.415 0.000 1.021 132 V CA -0.638 61.404 62.300 -0.430 0.000 0.838 132 V CB -0.018 31.670 31.823 -0.224 0.000 0.999 132 V HN 0.817 nan 8.190 nan 0.000 0.447 133 Y N 6.448 126.766 120.300 0.029 0.000 2.352 133 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 133 Y C -2.087 173.844 175.900 0.052 0.000 0.992 133 Y CA -2.900 55.224 58.100 0.039 0.000 1.100 133 Y CB 2.104 40.589 38.460 0.041 0.000 1.192 133 Y HN 0.430 nan 8.280 nan 0.000 0.458 134 P HA 0.208 nan 4.420 nan 0.000 0.277 134 P C -0.948 176.448 177.300 0.161 0.000 1.240 134 P CA -0.290 62.912 63.100 0.170 0.000 0.798 134 P CB 1.607 33.401 31.700 0.157 0.000 0.979 135 L N 1.640 122.951 121.223 0.147 0.000 2.384 135 L HA 0.593 4.933 4.340 0.000 0.000 0.261 135 L C 0.235 177.139 176.870 0.057 0.000 1.024 135 L CA -0.584 54.317 54.840 0.101 0.000 0.899 135 L CB 1.138 43.254 42.059 0.095 0.000 1.243 135 L HN 0.367 nan 8.230 nan 0.000 0.449 136 A N 3.246 126.112 122.820 0.077 0.000 2.340 136 A HA 0.944 5.264 4.320 0.000 0.000 0.331 136 A C -2.118 175.522 177.584 0.095 0.000 1.140 136 A CA -1.179 50.906 52.037 0.081 0.000 0.801 136 A CB 0.473 19.610 19.000 0.230 0.000 1.234 136 A HN 0.480 nan 8.150 nan 0.000 0.469 145 S N 0.937 116.654 115.700 0.029 0.000 1.577 145 S HA -0.247 4.223 4.470 0.000 0.000 0.240 145 S C 1.063 175.678 174.600 0.024 0.000 0.755 145 S CA 2.407 60.621 58.200 0.024 0.000 1.398 145 S CB -1.455 61.754 63.200 0.016 0.000 1.552 145 S HN 1.805 nan 8.310 nan 0.000 0.510 146 S N 0.646 116.356 115.700 0.017 0.000 2.501 146 S HA 0.736 5.206 4.470 0.000 0.000 0.301 146 S C -0.858 173.745 174.600 0.004 0.000 1.096 146 S CA 0.118 58.321 58.200 0.005 0.000 1.063 146 S CB 1.921 65.115 63.200 -0.009 0.000 1.042 146 S HN 0.963 nan 8.310 nan 0.000 0.494 147 V N 3.330 123.234 119.914 -0.016 0.000 2.487 147 V HA 0.548 4.668 4.120 0.000 0.000 0.298 147 V C -0.573 175.434 176.094 -0.145 0.000 1.028 147 V CA -0.224 62.048 62.300 -0.047 0.000 0.860 147 V CB 1.785 33.618 31.823 0.018 0.000 0.991 147 V HN 0.911 nan 8.190 nan 0.000 0.427 148 T N 8.646 123.120 114.554 -0.134 0.000 2.743 148 T HA 0.590 4.941 4.350 0.000 0.000 0.293 148 T C -0.282 174.277 174.700 -0.234 0.000 0.945 148 T CA 0.009 62.011 62.100 -0.164 0.000 1.030 148 T CB 0.590 69.416 68.868 -0.071 0.000 0.912 148 T HN 0.525 nan 8.240 nan 0.000 0.483 149 L N 2.242 123.263 121.223 -0.337 0.000 2.330 149 L HA 0.872 5.212 4.340 0.000 0.000 0.271 149 L C 0.728 177.483 176.870 -0.193 0.000 1.013 149 L CA -0.815 53.824 54.840 -0.334 0.000 0.816 149 L CB 1.978 43.724 42.059 -0.522 0.000 1.287 149 L HN 0.749 nan 8.230 nan 0.000 0.435 150 G N -0.418 108.398 108.800 0.027 0.000 2.680 150 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 150 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 150 G C -2.111 173.027 174.900 0.397 0.000 1.355 150 G CA -0.369 44.868 45.100 0.227 0.000 0.903 150 G HN 0.600 nan 8.290 nan 0.000 0.474 151 c N 0.541 119.382 118.600 0.401 0.000 2.516 151 c HA 0.626 5.196 4.570 0.000 0.000 0.338 151 c C -0.834 173.359 174.090 0.171 0.000 1.132 151 c CA -0.707 55.760 56.329 0.230 0.000 1.310 151 c CB 0.208 42.746 42.510 0.046 0.000 1.898 151 c HN 0.777 nan 8.230 nan 0.000 0.452 152 L N 6.628 127.938 121.223 0.145 0.000 2.272 152 L HA 0.749 5.089 4.340 0.000 0.000 0.289 152 L C -0.627 176.288 176.870 0.076 0.000 1.032 152 L CA 0.171 55.102 54.840 0.152 0.000 0.810 152 L CB 1.439 43.634 42.059 0.226 0.000 1.205 152 L HN 0.489 nan 8.230 nan 0.000 0.422 153 V N 5.770 125.740 119.914 0.093 0.000 2.313 153 V HA 0.472 4.592 4.120 0.000 0.000 0.278 153 V C -0.098 176.119 176.094 0.204 0.000 1.017 153 V CA -0.654 61.681 62.300 0.057 0.000 0.823 153 V CB 0.987 32.812 31.823 0.004 0.000 1.010 153 V HN 0.761 nan 8.190 nan 0.000 0.443 154 K N 2.952 123.435 120.400 0.137 0.000 2.318 154 K HA 0.672 4.992 4.320 0.000 0.000 0.249 154 K C 0.713 177.415 176.600 0.170 0.000 0.942 154 K CA 0.078 56.474 56.287 0.182 0.000 0.808 154 K CB 1.829 34.463 32.500 0.222 0.000 1.189 154 K HN 0.877 nan 8.250 nan 0.000 0.428 155 G N 2.779 111.649 108.800 0.116 0.000 2.295 155 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 155 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 155 G C -0.828 174.139 174.900 0.113 0.000 1.055 155 G CA 1.029 46.173 45.100 0.074 0.000 0.922 155 G HN 0.614 nan 8.290 nan 0.000 0.503 156 Y N -2.057 118.279 120.300 0.061 0.000 2.509 156 Y HA 0.869 5.419 4.550 0.000 0.000 0.341 156 Y C -0.601 175.456 175.900 0.263 0.000 1.038 156 Y CA -3.085 55.017 58.100 0.005 0.000 1.089 156 Y CB 1.603 39.900 38.460 -0.271 0.000 1.241 156 Y HN 0.371 nan 8.280 nan 0.000 0.468 157 F N 4.653 124.730 119.950 0.213 0.000 2.615 157 F HA 0.667 5.195 4.527 0.000 0.000 0.312 157 F C -2.863 173.170 175.800 0.389 0.000 1.119 157 F CA -2.243 55.940 58.000 0.305 0.000 0.979 157 F CB 2.414 41.520 39.000 0.176 0.000 1.266 157 F HN 0.444 nan 8.300 nan 0.000 0.444 158 P HA 0.236 nan 4.420 nan 0.000 0.328 158 P C -1.062 176.174 177.300 -0.107 0.000 1.305 158 P CA -0.212 62.410 63.100 -0.796 0.000 0.745 158 P CB 0.841 32.012 31.700 -0.881 0.000 1.462 159 E N -0.767 119.232 120.200 -0.335 0.000 2.349 159 E HA 0.350 4.700 4.350 0.000 0.000 0.265 159 E C -0.014 176.519 176.600 -0.113 0.000 1.064 159 E CA -0.240 56.028 56.400 -0.220 0.000 0.886 159 E CB 0.590 30.015 29.700 -0.459 0.000 1.036 159 E HN 0.425 nan 8.360 nan 0.000 0.413 160 S N 0.672 116.333 115.700 -0.065 0.000 2.811 160 S HA 0.700 5.170 4.470 0.000 0.000 0.311 160 S C -0.478 174.111 174.600 -0.018 0.000 1.152 160 S CA -0.848 57.347 58.200 -0.009 0.000 0.864 160 S CB 1.149 64.319 63.200 -0.049 0.000 1.226 160 S HN 0.357 nan 8.310 nan 0.000 0.541 161 V N -0.906 118.938 119.914 -0.117 0.000 2.815 161 V HA 0.936 5.056 4.120 0.000 0.000 0.314 161 V C -0.269 175.756 176.094 -0.116 0.000 1.064 161 V CA -0.408 61.779 62.300 -0.188 0.000 0.952 161 V CB 1.113 32.661 31.823 -0.459 0.000 1.020 161 V HN 1.232 nan 8.190 nan 0.000 0.439 162 T N 0.092 114.581 114.554 -0.109 0.000 2.812 162 T HA 0.748 5.098 4.350 0.000 0.000 0.282 162 T C -0.640 173.989 174.700 -0.118 0.000 0.990 162 T CA -0.637 61.412 62.100 -0.085 0.000 0.960 162 T CB 1.257 70.086 68.868 -0.064 0.000 0.948 162 T HN 0.842 nan 8.240 nan 0.000 0.438 163 V N 4.147 123.993 119.914 -0.113 0.000 2.370 163 V HA 0.644 4.764 4.120 0.000 0.000 0.283 163 V C 0.696 176.662 176.094 -0.214 0.000 1.023 163 V CA -0.704 61.472 62.300 -0.207 0.000 0.857 163 V CB 1.072 32.775 31.823 -0.200 0.000 0.985 163 V HN 1.194 nan 8.190 nan 0.000 0.443 164 T N 0.657 115.038 114.554 -0.289 0.000 2.885 164 T HA 0.675 5.025 4.350 0.000 0.000 0.285 164 T C -1.136 173.366 174.700 -0.330 0.000 1.019 164 T CA -0.655 61.333 62.100 -0.187 0.000 1.010 164 T CB 1.423 70.239 68.868 -0.086 0.000 1.022 164 T HN 0.471 nan 8.240 nan 0.000 0.466 165 W N 1.319 122.604 121.300 -0.025 0.000 2.475 165 W HA 0.504 5.164 4.660 0.000 0.000 0.317 165 W C 0.214 176.724 176.519 -0.015 0.000 1.046 165 W CA -0.474 56.857 57.345 -0.023 0.000 1.215 165 W CB 0.780 30.218 29.460 -0.036 0.000 1.335 165 W HN 0.747 nan 8.180 nan 0.000 0.471 166 N N 2.114 120.939 118.700 0.208 0.000 2.714 166 N HA -0.268 4.473 4.740 0.000 0.000 0.252 166 N C 0.568 176.122 175.510 0.073 0.000 1.014 166 N CA 1.710 54.837 53.050 0.128 0.000 0.735 166 N CB -1.454 37.117 38.487 0.140 0.000 0.924 166 N HN 0.541 nan 8.380 nan 0.000 0.540 167 S N -2.491 113.229 115.700 0.035 0.000 3.587 167 S HA -0.217 4.254 4.470 0.000 0.000 0.337 167 S C 1.360 175.974 174.600 0.024 0.000 1.119 167 S CA 2.074 60.283 58.200 0.014 0.000 0.976 167 S CB -1.349 61.859 63.200 0.013 0.000 0.922 167 S HN 1.873 nan 8.310 nan 0.000 0.503 168 G N -0.797 108.030 108.800 0.045 0.000 2.308 168 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 168 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 168 G C 1.251 176.183 174.900 0.054 0.000 1.032 168 G CA 1.133 46.261 45.100 0.047 0.000 0.623 168 G HN 1.956 nan 8.290 nan 0.000 0.506 169 S N 0.271 116.002 115.700 0.052 0.000 2.383 169 S HA 0.125 4.595 4.470 0.000 0.000 0.229 169 S C 1.266 175.892 174.600 0.044 0.000 1.030 169 S CA 1.210 59.436 58.200 0.043 0.000 1.002 169 S CB -0.199 63.027 63.200 0.042 0.000 0.829 169 S HN 0.688 nan 8.310 nan 0.000 0.467 170 L N 1.884 123.151 121.223 0.073 0.000 2.295 170 L HA 0.408 4.748 4.340 0.000 0.000 0.288 170 L C 0.891 177.797 176.870 0.060 0.000 1.079 170 L CA -0.206 54.666 54.840 0.053 0.000 0.830 170 L CB 1.286 43.386 42.059 0.067 0.000 1.200 170 L HN 0.323 nan 8.230 nan 0.000 0.438 171 S N -0.338 115.365 115.700 0.005 0.000 2.733 171 S HA 0.033 4.503 4.470 0.000 0.000 0.270 171 S C 1.497 176.062 174.600 -0.058 0.000 1.062 171 S CA 0.207 58.405 58.200 -0.003 0.000 1.256 171 S CB 0.383 63.592 63.200 0.015 0.000 1.187 171 S HN 0.598 nan 8.310 nan 0.000 0.666 172 S N 1.629 117.285 115.700 -0.073 0.000 2.343 172 S HA 0.037 4.507 4.470 0.000 0.000 0.219 172 S C 0.857 175.370 174.600 -0.146 0.000 1.033 172 S CA 1.061 59.209 58.200 -0.088 0.000 1.014 172 S CB -0.220 62.938 63.200 -0.070 0.000 0.915 172 S HN 0.469 nan 8.310 nan 0.000 0.435 173 S N 1.655 117.237 115.700 -0.197 0.000 2.912 173 S HA 0.489 4.959 4.470 0.000 0.000 0.184 173 S C -0.696 173.635 174.600 -0.449 0.000 1.390 173 S CA -0.404 57.617 58.200 -0.300 0.000 1.088 173 S CB 0.479 63.539 63.200 -0.234 0.000 1.284 173 S HN 0.114 nan 8.310 nan 0.000 0.502 174 V N 3.783 123.424 119.914 -0.455 0.000 2.444 174 V HA 0.382 4.502 4.120 0.000 0.000 0.294 174 V C -0.642 175.169 176.094 -0.473 0.000 1.022 174 V CA -0.751 61.303 62.300 -0.411 0.000 0.850 174 V CB 1.303 33.040 31.823 -0.144 0.000 0.992 174 V HN 0.603 nan 8.190 nan 0.000 0.426 175 H N 2.334 121.298 119.070 -0.177 0.000 2.511 175 H HA 0.432 4.988 4.556 0.000 0.000 0.328 175 H C -0.291 174.804 175.328 -0.388 0.000 1.044 175 H CA -0.468 55.363 56.048 -0.363 0.000 1.212 175 H CB 1.835 31.268 29.762 -0.548 0.000 1.428 175 H HN 0.489 nan 8.280 nan 0.000 0.483 176 T N 5.388 119.804 114.554 -0.230 0.000 2.781 176 T HA 0.252 4.602 4.350 0.000 0.000 0.305 176 T C 0.172 174.753 174.700 -0.198 0.000 1.001 176 T CA -0.532 61.504 62.100 -0.108 0.000 0.950 176 T CB -0.411 68.455 68.868 -0.004 0.000 0.955 176 T HN 0.209 nan 8.240 nan 0.000 0.471 177 F N 4.439 124.462 119.950 0.122 0.000 2.420 177 F HA 0.361 4.889 4.527 0.000 0.000 0.352 177 F C -1.770 174.088 175.800 0.096 0.000 1.108 177 F CA -2.642 55.416 58.000 0.096 0.000 1.162 177 F CB 0.134 39.188 39.000 0.091 0.000 1.118 177 F HN 0.320 nan 8.300 nan 0.000 0.510 178 P HA 0.106 nan 4.420 nan 0.000 0.268 178 P C -0.675 176.741 177.300 0.194 0.000 1.208 178 P CA -0.280 62.920 63.100 0.167 0.000 0.777 178 P CB 0.551 32.328 31.700 0.128 0.000 0.875 179 A N 2.938 125.869 122.820 0.184 0.000 2.407 179 A HA 0.429 4.749 4.320 0.000 0.000 0.248 179 A C -0.356 177.371 177.584 0.239 0.000 1.082 179 A CA -0.061 52.115 52.037 0.232 0.000 0.785 179 A CB -0.421 18.710 19.000 0.220 0.000 1.020 179 A HN 0.510 nan 8.150 nan 0.000 0.489 180 L N 1.792 123.153 121.223 0.228 0.000 2.365 180 L HA 0.423 4.763 4.340 0.000 0.000 0.273 180 L C -0.646 176.271 176.870 0.080 0.000 1.000 180 L CA -0.865 54.069 54.840 0.156 0.000 0.819 180 L CB 1.838 43.949 42.059 0.088 0.000 1.284 180 L HN 0.683 nan 8.230 nan 0.000 0.418 181 L N 3.741 124.940 121.223 -0.040 0.000 2.290 181 L HA 0.393 4.733 4.340 0.000 0.000 0.284 181 L C -0.585 176.172 176.870 -0.190 0.000 1.078 181 L CA 0.329 54.972 54.840 -0.329 0.000 0.815 181 L CB 1.014 42.834 42.059 -0.398 0.000 1.162 181 L HN 0.698 nan 8.230 nan 0.000 0.435 182 Q N 2.383 122.059 119.800 -0.206 0.000 2.269 182 Q HA 0.579 4.920 4.340 0.000 0.000 0.263 182 Q C -0.284 175.635 176.000 -0.135 0.000 0.983 182 Q CA -0.424 55.303 55.803 -0.127 0.000 0.777 182 Q CB 1.407 30.101 28.738 -0.073 0.000 1.273 182 Q HN 0.512 nan 8.270 nan 0.000 0.440 183 S N 2.085 117.714 115.700 -0.119 0.000 3.631 183 S HA -0.102 4.369 4.470 0.000 0.000 0.366 183 S C 1.096 175.602 174.600 -0.157 0.000 0.993 183 S CA 1.173 59.305 58.200 -0.114 0.000 1.167 183 S CB -1.741 61.410 63.200 -0.081 0.000 0.909 183 S HN 2.036 nan 8.310 nan 0.000 0.478 184 G N -0.926 107.748 108.800 -0.210 0.000 2.189 184 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 184 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 184 G C -0.070 174.633 174.900 -0.328 0.000 0.975 184 G CA 0.680 45.601 45.100 -0.299 0.000 0.644 184 G HN 0.778 nan 8.290 nan 0.000 0.537 185 L N -1.121 119.943 121.223 -0.264 0.000 2.370 185 L HA 0.675 5.015 4.340 0.000 0.000 0.266 185 L C -0.221 176.454 176.870 -0.325 0.000 1.002 185 L CA -1.527 53.196 54.840 -0.194 0.000 0.818 185 L CB 1.603 43.604 42.059 -0.096 0.000 1.325 185 L HN 0.030 nan 8.230 nan 0.000 0.418 186 Y N 0.076 120.183 120.300 -0.321 0.000 2.352 186 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 186 Y C 0.272 175.879 175.900 -0.488 0.000 1.166 186 Y CA -0.299 57.487 58.100 -0.522 0.000 1.182 186 Y CB 2.061 39.950 38.460 -0.951 0.000 1.216 186 Y HN 0.377 nan 8.280 nan 0.000 0.474 187 T N 4.481 119.036 114.554 0.001 0.000 2.921 187 T HA 0.610 4.961 4.350 0.000 0.000 0.297 187 T C -0.804 174.038 174.700 0.235 0.000 1.013 187 T CA -0.818 61.369 62.100 0.146 0.000 0.990 187 T CB 0.962 69.891 68.868 0.101 0.000 1.023 187 T HN 0.553 nan 8.240 nan 0.000 0.447 188 M N 0.544 120.335 119.600 0.319 0.000 2.704 188 M HA 0.935 5.416 4.480 0.000 0.000 0.284 188 M C -0.693 175.749 176.300 0.236 0.000 1.275 188 M CA -0.774 54.691 55.300 0.275 0.000 0.811 188 M CB 1.850 34.629 32.600 0.299 0.000 1.741 188 M HN 0.335 nan 8.290 nan 0.000 0.458 189 S N -0.469 115.400 115.700 0.281 0.000 2.595 189 S HA 0.886 5.356 4.470 0.000 0.000 0.281 189 S C -1.751 173.142 174.600 0.489 0.000 1.117 189 S CA -0.567 57.817 58.200 0.307 0.000 0.873 189 S CB 1.745 65.037 63.200 0.153 0.000 1.108 189 S HN 0.899 nan 8.310 nan 0.000 0.477 190 S N 1.284 117.271 115.700 0.477 0.000 2.575 190 S HA 0.682 5.153 4.470 0.000 0.000 0.278 190 S C -1.197 173.769 174.600 0.610 0.000 1.139 190 S CA -0.433 58.097 58.200 0.550 0.000 0.954 190 S CB 1.499 64.987 63.200 0.480 0.000 1.054 190 S HN 0.674 nan 8.310 nan 0.000 0.483 191 S N 3.173 119.147 115.700 0.458 0.000 2.532 191 S HA 0.873 5.343 4.470 0.000 0.000 0.301 191 S C -1.195 173.219 174.600 -0.309 0.000 1.083 191 S CA -0.497 57.813 58.200 0.183 0.000 1.025 191 S CB 1.595 65.046 63.200 0.419 0.000 1.056 191 S HN 0.819 nan 8.310 nan 0.000 0.494 192 V N 3.120 122.649 119.914 -0.642 0.000 2.841 192 V HA 0.739 4.859 4.120 0.000 0.000 0.310 192 V C -0.984 174.806 176.094 -0.506 0.000 1.090 192 V CA -0.213 61.581 62.300 -0.842 0.000 0.930 192 V CB 2.520 33.372 31.823 -1.619 0.000 1.014 192 V HN 1.021 nan 8.190 nan 0.000 0.425 193 T N 5.258 119.586 114.554 -0.378 0.000 2.809 193 T HA 0.687 5.037 4.350 0.000 0.000 0.284 193 T C -0.754 173.826 174.700 -0.199 0.000 0.992 193 T CA -0.342 61.614 62.100 -0.240 0.000 0.957 193 T CB 1.292 70.074 68.868 -0.144 0.000 0.942 193 T HN 0.991 nan 8.240 nan 0.000 0.439 194 V N 1.904 121.720 119.914 -0.164 0.000 3.040 194 V HA 0.806 4.927 4.120 0.000 0.000 0.312 194 V C -3.028 173.048 176.094 -0.029 0.000 1.115 194 V CA -3.342 58.903 62.300 -0.091 0.000 0.998 194 V CB 1.643 33.419 31.823 -0.079 0.000 1.042 194 V HN 0.471 nan 8.190 nan 0.000 0.433 195 P HA 0.253 nan 4.420 nan 0.000 0.269 195 P C 0.732 178.076 177.300 0.074 0.000 1.215 195 P CA 0.123 63.240 63.100 0.029 0.000 0.780 195 P CB 0.710 32.426 31.700 0.026 0.000 0.898 196 S N 0.366 116.112 115.700 0.077 0.000 2.500 196 S HA -0.101 4.369 4.470 0.000 0.000 0.239 196 S C 1.493 176.153 174.600 0.101 0.000 0.989 196 S CA 1.405 59.672 58.200 0.113 0.000 0.951 196 S CB -0.705 62.546 63.200 0.085 0.000 0.759 196 S HN 0.633 nan 8.310 nan 0.000 0.523 197 S N 0.574 116.318 115.700 0.074 0.000 2.548 197 S HA 0.015 4.485 4.470 0.000 0.000 0.215 197 S C 1.490 176.128 174.600 0.065 0.000 0.976 197 S CA 0.555 58.788 58.200 0.054 0.000 0.908 197 S CB -0.271 62.950 63.200 0.036 0.000 0.781 197 S HN 0.592 nan 8.310 nan 0.000 0.519 198 T N -3.849 110.766 114.554 0.102 0.000 3.054 198 T HA 0.312 4.663 4.350 0.000 0.000 0.255 198 T C -0.401 174.428 174.700 0.215 0.000 1.035 198 T CA -0.562 61.609 62.100 0.119 0.000 0.941 198 T CB -0.237 68.689 68.868 0.097 0.000 1.026 198 T HN 0.514 nan 8.240 nan 0.000 0.533 199 W N 1.540 122.843 121.300 0.005 0.000 3.256 199 W HA 0.537 5.197 4.660 0.000 0.000 0.324 199 W C -2.706 173.820 176.519 0.011 0.000 1.196 199 W CA -2.188 55.164 57.345 0.012 0.000 1.206 199 W CB 1.888 31.354 29.460 0.010 0.000 1.385 199 W HN -0.208 nan 8.180 nan 0.000 0.522 200 P HA 0.002 nan 4.420 nan 0.000 0.230 200 P C -0.266 176.754 177.300 -0.468 0.000 1.158 200 P CA 0.972 63.319 63.100 -1.254 0.000 0.769 200 P CB 0.286 31.367 31.700 -1.032 0.000 0.807 201 S N -1.291 114.285 115.700 -0.206 0.000 2.596 201 S HA 0.495 4.965 4.470 0.000 0.000 0.318 201 S C -0.117 174.491 174.600 0.014 0.000 1.097 201 S CA -0.804 57.355 58.200 -0.067 0.000 1.080 201 S CB 1.551 64.711 63.200 -0.066 0.000 0.991 201 S HN -0.080 nan 8.310 nan 0.000 0.471 202 Q N 1.517 121.357 119.800 0.066 0.000 2.214 202 Q HA 0.469 4.809 4.340 0.000 0.000 0.168 202 Q C -0.042 176.045 176.000 0.144 0.000 1.047 202 Q CA -0.715 55.133 55.803 0.075 0.000 1.102 202 Q CB 0.072 28.855 28.738 0.075 0.000 1.458 202 Q HN 0.686 nan 8.270 nan 0.000 0.561 203 T N 0.607 115.248 114.554 0.146 0.000 2.897 203 T HA 0.415 4.766 4.350 0.000 0.000 0.294 203 T C -0.786 174.067 174.700 0.255 0.000 1.004 203 T CA -0.482 61.736 62.100 0.197 0.000 1.106 203 T CB 0.581 69.527 68.868 0.129 0.000 0.949 203 T HN 0.185 nan 8.240 nan 0.000 0.520 204 V N 3.537 123.651 119.914 0.334 0.000 2.483 204 V HA 0.536 4.656 4.120 0.000 0.000 0.297 204 V C -0.165 176.101 176.094 0.287 0.000 1.027 204 V CA -0.701 61.764 62.300 0.275 0.000 0.855 204 V CB 2.073 33.980 31.823 0.140 0.000 0.995 204 V HN 1.026 nan 8.190 nan 0.000 0.424 205 T N 3.320 118.037 114.554 0.271 0.000 2.881 205 T HA 0.376 4.726 4.350 0.000 0.000 0.290 205 T C -0.351 174.340 174.700 -0.014 0.000 1.000 205 T CA -0.490 61.696 62.100 0.143 0.000 0.978 205 T CB 1.239 70.151 68.868 0.073 0.000 0.997 205 T HN 0.864 nan 8.240 nan 0.000 0.443 206 c N 1.811 120.214 118.600 -0.328 0.000 2.285 206 c HA 0.802 5.372 4.570 0.000 0.000 0.335 206 c C 0.581 174.400 174.090 -0.452 0.000 1.267 206 c CA -0.987 54.832 56.329 -0.850 0.000 1.762 206 c CB -0.511 41.180 42.510 -1.364 0.000 2.365 206 c HN 0.747 nan 8.230 nan 0.000 0.527 207 S N 2.241 117.702 115.700 -0.397 0.000 2.438 207 S HA 0.577 5.047 4.470 0.000 0.000 0.293 207 S C -0.142 174.304 174.600 -0.258 0.000 1.141 207 S CA -0.367 57.685 58.200 -0.246 0.000 1.080 207 S CB 1.052 64.156 63.200 -0.161 0.000 0.978 207 S HN 0.698 nan 8.310 nan 0.000 0.479 208 V N 3.147 122.937 119.914 -0.207 0.000 2.409 208 V HA 0.717 4.837 4.120 0.000 0.000 0.291 208 V C 0.046 176.056 176.094 -0.139 0.000 1.020 208 V CA -0.685 61.499 62.300 -0.193 0.000 0.848 208 V CB 1.280 32.980 31.823 -0.205 0.000 0.990 208 V HN 0.933 nan 8.190 nan 0.000 0.430 209 A N 3.587 126.333 122.820 -0.123 0.000 2.318 209 A HA 0.666 4.987 4.320 0.000 0.000 0.324 209 A C -0.516 177.037 177.584 -0.053 0.000 1.170 209 A CA -0.465 51.523 52.037 -0.081 0.000 0.810 209 A CB 0.588 19.542 19.000 -0.076 0.000 1.198 209 A HN 0.959 nan 8.150 nan 0.000 0.484 210 H N 5.657 124.640 119.070 -0.146 0.000 2.791 210 H HA 0.271 4.827 4.556 0.000 0.000 0.272 210 H C -2.131 173.145 175.328 -0.086 0.000 1.188 210 H CA -1.870 54.089 56.048 -0.149 0.000 1.436 210 H CB 1.777 31.441 29.762 -0.164 0.000 1.467 210 H HN 0.476 nan 8.280 nan 0.000 0.500 211 P HA -0.109 nan 4.420 nan 0.000 0.218 211 P C 1.314 178.450 177.300 -0.274 0.000 1.149 211 P CA 1.076 64.045 63.100 -0.219 0.000 0.817 211 P CB 0.242 31.847 31.700 -0.159 0.000 0.785 212 A N 0.753 123.277 122.820 -0.494 0.000 2.019 212 A HA -0.112 4.208 4.320 0.000 0.000 0.219 212 A C 2.135 179.603 177.584 -0.195 0.000 1.164 212 A CA 2.082 53.908 52.037 -0.353 0.000 0.644 212 A CB -1.138 17.626 19.000 -0.393 0.000 0.805 212 A HN 0.414 nan 8.150 nan 0.000 0.449 213 S N -2.546 113.043 115.700 -0.185 0.000 2.578 213 S HA 0.298 4.768 4.470 0.000 0.000 0.231 213 S C 0.488 175.100 174.600 0.020 0.000 0.994 213 S CA 0.724 58.949 58.200 0.042 0.000 0.956 213 S CB -0.249 63.099 63.200 0.247 0.000 0.870 213 S HN 0.737 nan 8.310 nan 0.000 0.494 214 S N 0.867 116.542 115.700 -0.041 0.000 3.581 214 S HA -0.135 4.335 4.470 0.000 0.000 0.354 214 S C 0.121 174.718 174.600 -0.006 0.000 1.059 214 S CA 1.062 59.245 58.200 -0.029 0.000 1.060 214 S CB -2.352 60.838 63.200 -0.017 0.000 0.908 214 S HN 0.772 nan 8.310 nan 0.000 0.475 215 T N 2.703 117.265 114.554 0.014 0.000 2.829 215 T HA 0.609 4.959 4.350 0.000 0.000 0.282 215 T C 0.322 175.018 174.700 -0.008 0.000 0.990 215 T CA -0.118 61.994 62.100 0.021 0.000 1.028 215 T CB 1.687 70.591 68.868 0.060 0.000 0.951 215 T HN 0.431 nan 8.240 nan 0.000 0.460 216 T N -0.134 114.405 114.554 -0.025 0.000 2.928 216 T HA 0.678 5.029 4.350 0.000 0.000 0.296 216 T C -0.821 173.847 174.700 -0.053 0.000 1.000 216 T CA -0.745 61.327 62.100 -0.047 0.000 0.989 216 T CB 1.036 69.877 68.868 -0.045 0.000 1.005 216 T HN 0.310 nan 8.240 nan 0.000 0.442 217 V N 2.532 122.400 119.914 -0.077 0.000 2.531 217 V HA 0.509 4.629 4.120 0.000 0.000 0.301 217 V C -1.030 175.006 176.094 -0.097 0.000 1.034 217 V CA -0.832 61.420 62.300 -0.080 0.000 0.865 217 V CB 1.872 33.639 31.823 -0.093 0.000 0.995 217 V HN 0.923 nan 8.190 nan 0.000 0.424 218 D N 3.825 124.181 120.400 -0.074 0.000 2.168 218 D HA 0.565 5.206 4.640 0.000 0.000 0.246 218 D C -0.302 175.965 176.300 -0.055 0.000 1.050 218 D CA -0.410 53.544 54.000 -0.076 0.000 0.857 218 D CB 1.495 42.267 40.800 -0.047 0.000 1.169 218 D HN 0.254 nan 8.370 nan 0.000 0.453 219 K N 1.775 122.138 120.400 -0.062 0.000 2.545 219 K HA 0.251 4.571 4.320 0.000 0.000 0.252 219 K C -0.481 176.141 176.600 0.037 0.000 0.948 219 K CA -0.664 55.617 56.287 -0.010 0.000 0.827 219 K CB 2.551 35.042 32.500 -0.014 0.000 1.128 219 K HN 0.282 nan 8.250 nan 0.000 0.429 220 K N 3.624 124.070 120.400 0.077 0.000 2.322 220 K HA 0.228 4.548 4.320 0.000 0.000 0.283 220 K C -0.472 176.243 176.600 0.191 0.000 1.042 220 K CA -0.427 55.940 56.287 0.134 0.000 0.958 220 K CB 0.550 33.121 32.500 0.119 0.000 0.984 220 K HN 0.447 nan 8.250 nan 0.000 0.473 221 L N 4.817 126.207 121.223 0.279 0.000 2.260 221 L HA 0.217 4.557 4.340 0.000 0.000 0.289 221 L C -0.004 177.212 176.870 0.577 0.000 1.057 221 L CA 0.005 55.056 54.840 0.353 0.000 0.811 221 L CB 0.907 43.108 42.059 0.238 0.000 1.184 221 L HN 0.562 nan 8.230 nan 0.000 0.429 222 E N 4.405 124.870 120.200 0.442 0.000 2.288 222 E HA 0.531 4.881 4.350 0.000 0.000 0.268 222 E C -2.259 174.528 176.600 0.311 0.000 0.885 222 E CA -1.592 55.001 56.400 0.323 0.000 0.767 222 E CB 1.990 31.774 29.700 0.140 0.000 1.220 222 E HN 0.301 nan 8.360 nan 0.000 0.427 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.175 63.100 0.125 0.000 0.800 223 P CB 0.000 31.669 31.700 -0.052 0.000 0.726