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 1f2z_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVA APNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.668 176.600 0.113 0.000 0.988 6 K CA 0.000 56.324 56.287 0.061 0.000 0.838 6 K CB 0.000 32.526 32.500 0.044 0.000 1.064 7 L N 2.284 123.587 121.223 0.134 0.000 2.439 7 L HA 0.480 4.813 4.340 -0.011 0.000 0.261 7 L C 0.170 177.191 176.870 0.251 0.000 1.153 7 L CA -0.378 54.587 54.840 0.208 0.000 0.808 7 L CB 0.346 42.513 42.059 0.180 0.000 1.126 7 L HN 0.776 nan 8.230 nan 0.000 0.460 8 H N -1.141 117.990 119.070 0.102 0.000 3.012 8 H HA 0.522 5.072 4.556 -0.010 0.000 0.367 8 H C -1.505 173.863 175.328 0.068 0.000 1.211 8 H CA -1.212 54.873 56.048 0.063 0.000 1.139 8 H CB 1.400 31.201 29.762 0.064 0.000 1.838 8 H HN 0.337 nan 8.280 nan 0.000 0.550 9 K N 1.559 121.883 120.400 -0.127 0.000 2.144 9 K HA 0.317 4.630 4.320 -0.011 0.000 0.270 9 K C -0.676 175.835 176.600 -0.148 0.000 1.005 9 K CA -0.624 55.550 56.287 -0.188 0.000 0.932 9 K CB 1.265 33.640 32.500 -0.207 0.000 1.021 9 K HN 0.620 nan 8.250 nan 0.000 0.462 10 E N 2.387 122.526 120.200 -0.103 0.000 2.317 10 E HA 0.295 4.639 4.350 -0.011 0.000 0.270 10 E C -2.568 174.065 176.600 0.054 0.000 0.885 10 E CA -2.227 54.193 56.400 0.035 0.000 0.760 10 E CB 2.125 31.931 29.700 0.178 0.000 1.227 10 E HN 0.360 nan 8.360 nan 0.000 0.434 11 P HA 0.290 nan 4.420 nan 0.000 0.274 11 P C -1.214 176.143 177.300 0.094 0.000 1.231 11 P CA -0.141 62.990 63.100 0.052 0.000 0.790 11 P CB 1.211 32.932 31.700 0.036 0.000 0.951 12 A N 1.268 124.118 122.820 0.050 0.000 2.602 12 A HA 0.733 5.047 4.320 -0.011 0.000 0.290 12 A C -1.050 176.548 177.584 0.024 0.000 1.114 12 A CA -0.445 51.630 52.037 0.064 0.000 0.683 12 A CB 1.089 20.086 19.000 -0.005 0.000 1.281 12 A HN 0.422 nan 8.150 nan 0.000 0.416 13 T N 1.063 115.637 114.554 0.035 0.000 2.861 13 T HA 0.510 4.854 4.350 -0.011 0.000 0.287 13 T C -0.615 174.098 174.700 0.022 0.000 1.003 13 T CA -0.348 61.766 62.100 0.023 0.000 0.977 13 T CB 1.230 70.116 68.868 0.030 0.000 0.996 13 T HN 0.793 nan 8.240 nan 0.000 0.448 14 L N 3.881 125.109 121.223 0.008 0.000 2.416 14 L HA 0.401 4.734 4.340 -0.011 0.000 0.272 14 L C 0.418 177.303 176.870 0.025 0.000 1.161 14 L CA 0.507 55.353 54.840 0.010 0.000 0.845 14 L CB -0.042 42.015 42.059 -0.002 0.000 1.119 14 L HN 0.764 nan 8.230 nan 0.000 0.464 15 I N 2.486 123.078 120.570 0.037 0.000 3.132 15 I HA 0.215 4.379 4.170 -0.011 0.000 0.255 15 I C 0.298 176.433 176.117 0.031 0.000 1.118 15 I CA -0.054 61.270 61.300 0.039 0.000 1.463 15 I CB 0.183 38.216 38.000 0.056 0.000 1.356 15 I HN 0.576 nan 8.210 nan 0.000 0.463 16 K N 0.898 121.318 120.400 0.034 0.000 2.589 16 K HA 0.545 4.858 4.320 -0.011 0.000 0.265 16 K C -1.729 174.888 176.600 0.029 0.000 0.935 16 K CA -0.563 55.740 56.287 0.027 0.000 0.850 16 K CB 1.956 34.472 32.500 0.027 0.000 1.372 16 K HN 0.040 nan 8.250 nan 0.000 0.420 17 A N 4.314 127.146 122.820 0.021 0.000 2.331 17 A HA 0.461 4.775 4.320 -0.011 0.000 0.283 17 A C 0.548 178.146 177.584 0.024 0.000 1.142 17 A CA -0.466 51.584 52.037 0.023 0.000 0.812 17 A CB 0.050 19.060 19.000 0.016 0.000 1.074 17 A HN 0.756 nan 8.150 nan 0.000 0.497 18 I N 0.107 120.694 120.570 0.027 0.000 3.194 18 I HA 0.174 4.337 4.170 -0.011 0.000 0.271 18 I C 0.411 176.539 176.117 0.018 0.000 1.150 18 I CA 0.513 61.826 61.300 0.021 0.000 1.440 18 I CB 0.322 38.333 38.000 0.018 0.000 1.276 18 I HN 0.625 nan 8.210 nan 0.000 0.457 19 D N -1.192 119.222 120.400 0.023 0.000 2.759 19 D HA 0.286 4.920 4.640 -0.011 0.000 0.321 19 D C 0.640 176.962 176.300 0.036 0.000 1.267 19 D CA 0.054 54.068 54.000 0.024 0.000 0.933 19 D CB 1.215 42.023 40.800 0.013 0.000 1.431 19 D HN -0.031 nan 8.370 nan 0.000 0.504 20 G N -0.345 108.480 108.800 0.041 0.000 2.448 20 G HA2 -0.169 3.785 3.960 -0.011 0.000 0.219 20 G HA3 -0.169 3.785 3.960 -0.011 0.000 0.219 20 G C 0.724 175.652 174.900 0.047 0.000 1.127 20 G CA 1.453 46.586 45.100 0.055 0.000 0.766 20 G HN 0.560 nan 8.290 nan 0.000 0.552 21 D N -1.253 119.166 120.400 0.032 0.000 2.398 21 D HA 0.133 4.766 4.640 -0.011 0.000 0.210 21 D C 0.302 176.620 176.300 0.029 0.000 1.094 21 D CA 0.013 54.029 54.000 0.027 0.000 0.839 21 D CB 0.098 40.908 40.800 0.016 0.000 0.963 21 D HN 0.038 nan 8.370 nan 0.000 0.506 22 T N 0.255 114.828 114.554 0.032 0.000 2.921 22 T HA 0.572 4.915 4.350 -0.011 0.000 0.297 22 T C -0.717 174.015 174.700 0.052 0.000 1.013 22 T CA -0.750 61.375 62.100 0.042 0.000 0.990 22 T CB 2.319 71.197 68.868 0.018 0.000 1.023 22 T HN 0.126 nan 8.240 nan 0.000 0.447 23 V N 0.316 120.280 119.914 0.083 0.000 2.888 23 V HA 0.746 4.859 4.120 -0.011 0.000 0.309 23 V C -0.850 175.324 176.094 0.133 0.000 1.114 23 V CA -1.200 61.147 62.300 0.079 0.000 0.940 23 V CB 2.082 33.930 31.823 0.043 0.000 1.021 23 V HN 0.794 nan 8.190 nan 0.000 0.426 24 K N 3.439 123.902 120.400 0.106 0.000 2.211 24 K HA 0.812 5.125 4.320 -0.011 0.000 0.275 24 K C -1.244 175.439 176.600 0.138 0.000 1.024 24 K CA -0.552 55.817 56.287 0.137 0.000 0.887 24 K CB 1.107 33.660 32.500 0.089 0.000 1.084 24 K HN 0.827 nan 8.250 nan 0.000 0.463 25 L N 2.979 124.333 121.223 0.217 0.000 2.327 25 L HA 0.543 4.876 4.340 -0.011 0.000 0.258 25 L C -0.757 176.245 176.870 0.219 0.000 1.024 25 L CA -1.403 53.535 54.840 0.163 0.000 0.825 25 L CB 1.793 43.885 42.059 0.055 0.000 1.386 25 L HN 0.560 nan 8.230 nan 0.000 0.417 26 M N 2.090 121.788 119.600 0.164 0.000 2.055 26 M HA 0.336 4.810 4.480 -0.011 0.000 0.347 26 M C -1.538 174.899 176.300 0.228 0.000 1.123 26 M CA -0.217 55.183 55.300 0.168 0.000 1.035 26 M CB 0.333 32.991 32.600 0.096 0.000 1.484 26 M HN 0.361 nan 8.290 nan 0.000 0.428 27 Y N 4.786 125.183 120.300 0.163 0.000 2.328 27 Y HA 0.418 4.962 4.550 -0.010 0.000 0.336 27 Y C -0.002 175.988 175.900 0.149 0.000 0.960 27 Y CA -0.723 57.484 58.100 0.177 0.000 1.134 27 Y CB 0.920 39.587 38.460 0.344 0.000 1.166 27 Y HN 0.808 nan 8.280 nan 0.000 0.464 28 K N 4.819 124.978 120.400 -0.402 0.000 3.077 28 K HA -0.222 4.091 4.320 -0.011 0.000 0.264 28 K C 0.777 177.304 176.600 -0.122 0.000 1.008 28 K CA 0.970 57.050 56.287 -0.344 0.000 0.740 28 K CB -1.638 30.541 32.500 -0.536 0.000 1.273 28 K HN 1.377 nan 8.250 nan 0.000 0.477 29 G N 0.254 109.027 108.800 -0.045 0.000 2.148 29 G HA2 -0.352 3.601 3.960 -0.011 0.000 0.254 29 G HA3 -0.352 3.601 3.960 -0.011 0.000 0.254 29 G C -0.259 174.657 174.900 0.026 0.000 0.981 29 G CA 0.836 45.934 45.100 -0.003 0.000 0.670 29 G HN 0.634 nan 8.290 nan 0.000 0.528 30 Q N -1.052 118.784 119.800 0.060 0.000 2.331 30 Q HA 0.677 5.010 4.340 -0.011 0.000 0.272 30 Q C -3.330 172.750 176.000 0.133 0.000 1.062 30 Q CA -2.505 53.349 55.803 0.084 0.000 0.806 30 Q CB 2.642 31.428 28.738 0.080 0.000 1.312 30 Q HN 0.121 nan 8.270 nan 0.000 0.431 31 P HA 0.145 nan 4.420 nan 0.000 0.271 31 P C -1.033 176.343 177.300 0.126 0.000 1.220 31 P CA 0.352 63.523 63.100 0.117 0.000 0.768 31 P CB 0.509 32.256 31.700 0.078 0.000 0.848 32 M N 1.345 121.046 119.600 0.169 0.000 2.520 32 M HA 0.294 4.768 4.480 -0.011 0.000 0.283 32 M C -0.616 175.751 176.300 0.113 0.000 1.237 32 M CA -0.432 54.929 55.300 0.102 0.000 0.885 32 M CB 2.698 35.347 32.600 0.082 0.000 1.727 32 M HN 0.068 nan 8.290 nan 0.000 0.468 33 T N 2.051 116.597 114.554 -0.013 0.000 2.767 33 T HA 0.611 4.955 4.350 -0.011 0.000 0.288 33 T C -1.122 173.517 174.700 -0.102 0.000 0.963 33 T CA -0.086 62.028 62.100 0.023 0.000 1.019 33 T CB 0.264 69.133 68.868 0.001 0.000 0.923 33 T HN 0.233 nan 8.240 nan 0.000 0.468 34 F N 2.267 122.216 119.950 -0.001 0.000 2.469 34 F HA 0.626 5.146 4.527 -0.011 0.000 0.332 34 F C 0.424 176.208 175.800 -0.027 0.000 1.103 34 F CA -1.161 56.824 58.000 -0.025 0.000 0.979 34 F CB 1.605 40.566 39.000 -0.066 0.000 1.137 34 F HN 0.268 nan 8.300 nan 0.000 0.463 35 R N 3.796 124.363 120.500 0.111 0.000 2.295 35 R HA 0.499 4.832 4.340 -0.011 0.000 0.324 35 R C -1.491 174.841 176.300 0.054 0.000 0.968 35 R CA -0.451 55.684 56.100 0.059 0.000 0.837 35 R CB 0.470 30.784 30.300 0.023 0.000 1.133 35 R HN 0.717 nan 8.270 nan 0.000 0.450 36 L N 5.828 127.073 121.223 0.036 0.000 2.477 36 L HA 0.130 4.464 4.340 -0.011 0.000 0.272 36 L C 0.407 177.267 176.870 -0.017 0.000 1.157 36 L CA -0.065 54.780 54.840 0.007 0.000 0.889 36 L CB 0.173 42.244 42.059 0.019 0.000 1.158 36 L HN 0.533 nan 8.230 nan 0.000 0.473 37 L N 5.385 126.552 121.223 -0.094 0.000 2.485 37 L HA -0.002 4.331 4.340 -0.011 0.000 0.275 37 L C 1.122 177.994 176.870 0.003 0.000 1.207 37 L CA 0.061 54.821 54.840 -0.133 0.000 0.855 37 L CB 0.476 42.250 42.059 -0.476 0.000 1.114 37 L HN 0.691 nan 8.230 nan 0.000 0.485 38 L N 1.629 122.873 121.223 0.036 0.000 4.813 38 L HA -0.215 4.119 4.340 -0.011 0.000 0.434 38 L C -0.133 176.788 176.870 0.084 0.000 1.106 38 L CA 0.370 55.264 54.840 0.089 0.000 0.991 38 L CB -2.028 40.134 42.059 0.171 0.000 2.005 38 L HN 0.551 nan 8.230 nan 0.000 0.817 39 V N -4.528 115.424 119.914 0.064 0.000 2.864 39 V HA 0.853 4.967 4.120 -0.011 0.000 0.314 39 V C -0.469 175.649 176.094 0.041 0.000 1.073 39 V CA -0.720 61.612 62.300 0.053 0.000 0.956 39 V CB 2.755 34.605 31.823 0.044 0.000 1.023 39 V HN 0.057 nan 8.190 nan 0.000 0.435 40 D N 2.455 122.875 120.400 0.034 0.000 2.549 40 D HA 0.581 5.214 4.640 -0.011 0.000 0.251 40 D C -0.116 176.185 176.300 0.001 0.000 1.153 40 D CA 0.087 54.102 54.000 0.025 0.000 0.861 40 D CB 2.076 42.898 40.800 0.036 0.000 1.207 40 D HN 1.054 nan 8.370 nan 0.000 0.543 41 T N -0.625 113.930 114.554 0.002 0.000 2.918 41 T HA 0.723 5.067 4.350 -0.011 0.000 0.286 41 T C -2.677 172.028 174.700 0.008 0.000 1.026 41 T CA -2.271 59.823 62.100 -0.010 0.000 1.031 41 T CB 1.989 70.858 68.868 0.001 0.000 1.046 41 T HN -0.113 nan 8.240 nan 0.000 0.479 42 P HA 0.345 nan 4.420 nan 0.000 0.272 42 P C -0.489 176.839 177.300 0.047 0.000 1.223 42 P CA -0.359 62.759 63.100 0.030 0.000 0.784 42 P CB 0.446 32.171 31.700 0.042 0.000 0.923 43 E N -0.477 119.766 120.200 0.071 0.000 2.263 43 E HA 0.298 4.641 4.350 -0.011 0.000 0.264 43 E C 0.553 177.187 176.600 0.058 0.000 0.923 43 E CA -0.517 55.925 56.400 0.071 0.000 0.802 43 E CB 1.168 30.928 29.700 0.099 0.000 1.228 43 E HN 0.426 nan 8.360 nan 0.000 0.417 44 T N -1.945 112.634 114.554 0.042 0.000 3.040 44 T HA 0.013 4.357 4.350 -0.011 0.000 0.252 44 T C 0.662 175.382 174.700 0.034 0.000 1.064 44 T CA 0.071 62.188 62.100 0.028 0.000 1.110 44 T CB 0.005 68.884 68.868 0.019 0.000 0.921 44 T HN 0.419 nan 8.240 nan 0.000 0.480 45 K N 1.380 121.802 120.400 0.036 0.000 2.800 45 K HA 0.251 4.564 4.320 -0.011 0.000 0.185 45 K C -0.825 175.795 176.600 0.034 0.000 1.082 45 K CA -0.743 55.559 56.287 0.026 0.000 0.978 45 K CB 0.212 32.711 32.500 -0.002 0.000 1.364 45 K HN 0.256 nan 8.250 nan 0.000 0.592 46 H N 2.494 121.547 119.070 -0.028 0.000 2.604 46 H HA 0.167 4.718 4.556 -0.007 0.000 0.306 46 H C -1.874 173.436 175.328 -0.029 0.000 1.075 46 H CA -1.800 54.229 56.048 -0.031 0.000 1.357 46 H CB 1.742 31.490 29.762 -0.024 0.000 1.426 46 H HN 0.134 nan 8.280 nan 0.000 0.470 47 P HA -0.210 nan 4.420 nan 0.000 0.217 47 P C 0.814 178.192 177.300 0.131 0.000 1.158 47 P CA 2.138 65.240 63.100 0.003 0.000 0.887 47 P CB 0.482 32.120 31.700 -0.103 0.000 0.792 48 K N -1.108 119.483 120.400 0.318 0.000 2.190 48 K HA 0.089 4.403 4.320 -0.011 0.000 0.202 48 K C 1.965 178.625 176.600 0.100 0.000 1.045 48 K CA 0.767 57.175 56.287 0.202 0.000 0.976 48 K CB -0.054 32.557 32.500 0.185 0.000 0.849 48 K HN 0.035 nan 8.250 nan 0.000 0.468 49 K N 0.485 120.864 120.400 -0.035 0.000 2.366 49 K HA 0.054 4.368 4.320 -0.011 0.000 0.198 49 K C 1.154 177.687 176.600 -0.112 0.000 1.044 49 K CA 0.608 56.733 56.287 -0.271 0.000 0.973 49 K CB 0.294 32.370 32.500 -0.707 0.000 0.767 49 K HN 0.347 nan 8.250 nan 0.000 0.475 50 G N 1.122 109.936 108.800 0.024 0.000 2.609 50 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.288 50 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.288 50 G C -0.205 174.710 174.900 0.025 0.000 1.211 50 G CA -0.007 45.112 45.100 0.032 0.000 0.963 50 G HN 0.066 nan 8.290 nan 0.000 0.541 51 V N 2.842 122.748 119.914 -0.013 0.000 2.311 51 V HA 0.466 4.579 4.120 -0.011 0.000 0.275 51 V C 0.436 176.503 176.094 -0.046 0.000 1.022 51 V CA -0.275 62.015 62.300 -0.017 0.000 0.830 51 V CB 0.908 32.720 31.823 -0.019 0.000 1.012 51 V HN 0.610 nan 8.190 nan 0.000 0.452 52 E N 2.891 123.065 120.200 -0.043 0.000 2.369 52 E HA 0.286 4.629 4.350 -0.011 0.000 0.255 52 E C -0.050 176.520 176.600 -0.051 0.000 1.172 52 E CA -0.742 55.621 56.400 -0.062 0.000 0.932 52 E CB 1.277 30.946 29.700 -0.052 0.000 1.040 52 E HN 0.458 nan 8.360 nan 0.000 0.454 53 K N 1.029 121.394 120.400 -0.059 0.000 2.368 53 K HA -0.040 4.274 4.320 -0.011 0.000 0.282 53 K C -0.844 175.748 176.600 -0.013 0.000 1.035 53 K CA 0.199 56.417 56.287 -0.114 0.000 0.973 53 K CB 0.132 32.559 32.500 -0.121 0.000 0.957 53 K HN 0.558 nan 8.250 nan 0.000 0.474 54 Y N 0.280 120.543 120.300 -0.061 0.000 4.936 54 Y HA -0.269 4.274 4.550 -0.011 0.000 0.266 54 Y C 1.308 177.179 175.900 -0.049 0.000 0.909 54 Y CA 1.019 59.080 58.100 -0.064 0.000 1.828 54 Y CB -1.945 36.455 38.460 -0.101 0.000 1.283 54 Y HN 0.917 nan 8.280 nan 0.000 0.511 55 G N -0.058 108.774 108.800 0.055 0.000 2.433 55 G HA2 -0.180 3.773 3.960 -0.011 0.000 0.216 55 G HA3 -0.180 3.773 3.960 -0.011 0.000 0.216 55 G C -0.533 174.390 174.900 0.039 0.000 1.186 55 G CA 1.577 46.701 45.100 0.041 0.000 0.779 55 G HN 0.385 nan 8.290 nan 0.000 0.543 56 P HA -0.008 nan 4.420 nan 0.000 0.218 56 P C 1.474 178.804 177.300 0.050 0.000 1.149 56 P CA 1.212 64.325 63.100 0.022 0.000 0.817 56 P CB 0.113 31.811 31.700 -0.004 0.000 0.785 57 E N -0.298 119.943 120.200 0.068 0.000 2.028 57 E HA -0.118 4.226 4.350 -0.011 0.000 0.191 57 E C 2.160 178.836 176.600 0.126 0.000 0.988 57 E CA 1.575 58.041 56.400 0.110 0.000 0.799 57 E CB -1.304 28.496 29.700 0.167 0.000 0.755 57 E HN 0.098 nan 8.360 nan 0.000 0.447 58 A N 0.262 123.140 122.820 0.096 0.000 1.933 58 A HA -0.200 4.114 4.320 -0.011 0.000 0.218 58 A C 2.333 179.992 177.584 0.124 0.000 1.175 58 A CA 1.909 53.993 52.037 0.079 0.000 0.628 58 A CB -0.836 18.181 19.000 0.029 0.000 0.814 58 A HN 0.249 nan 8.150 nan 0.000 0.444 59 S N -0.464 115.291 115.700 0.091 0.000 2.368 59 S HA -0.039 4.425 4.470 -0.011 0.000 0.225 59 S C 2.168 176.821 174.600 0.088 0.000 1.030 59 S CA 1.560 59.806 58.200 0.077 0.000 0.999 59 S CB -0.441 62.789 63.200 0.050 0.000 0.844 59 S HN 0.800 nan 8.310 nan 0.000 0.459 60 A N 0.221 123.099 122.820 0.096 0.000 1.930 60 A HA 0.046 4.359 4.320 -0.011 0.000 0.217 60 A C 1.944 179.589 177.584 0.102 0.000 1.175 60 A CA 1.334 53.420 52.037 0.082 0.000 0.627 60 A CB -0.961 18.084 19.000 0.076 0.000 0.815 60 A HN 0.652 nan 8.150 nan 0.000 0.443 61 F N 1.224 121.181 119.950 0.011 0.000 2.075 61 F HA -0.172 4.349 4.527 -0.009 0.000 0.297 61 F C 2.575 178.376 175.800 0.002 0.000 1.113 61 F CA 2.409 60.414 58.000 0.008 0.000 1.218 61 F CB -0.556 38.449 39.000 0.009 0.000 0.984 61 F HN 0.207 nan 8.300 nan 0.000 0.472 62 T N 0.429 115.116 114.554 0.220 0.000 2.720 62 T HA -0.262 4.081 4.350 -0.011 0.000 0.268 62 T C 1.979 176.678 174.700 -0.001 0.000 1.037 62 T CA 1.786 63.949 62.100 0.105 0.000 1.144 62 T CB -0.363 68.574 68.868 0.115 0.000 0.864 62 T HN 0.226 nan 8.240 nan 0.000 0.444 63 K N 0.987 121.391 120.400 0.007 0.000 2.009 63 K HA -0.156 4.157 4.320 -0.011 0.000 0.210 63 K C 2.466 179.035 176.600 -0.051 0.000 1.049 63 K CA 1.268 57.547 56.287 -0.013 0.000 0.929 63 K CB -0.087 32.415 32.500 0.003 0.000 0.714 63 K HN 0.021 nan 8.250 nan 0.000 0.440 64 K N 0.905 121.254 120.400 -0.085 0.000 2.057 64 K HA -0.171 4.143 4.320 -0.011 0.000 0.207 64 K C 2.109 178.615 176.600 -0.156 0.000 1.049 64 K CA 1.691 57.906 56.287 -0.120 0.000 0.931 64 K CB -0.203 32.207 32.500 -0.150 0.000 0.714 64 K HN 0.266 nan 8.250 nan 0.000 0.440 65 M N 0.774 120.240 119.600 -0.224 0.000 2.086 65 M HA -0.179 4.295 4.480 -0.011 0.000 0.261 65 M C 2.055 178.290 176.300 -0.109 0.000 1.067 65 M CA 1.810 56.985 55.300 -0.208 0.000 1.116 65 M CB 0.040 32.484 32.600 -0.261 0.000 1.348 65 M HN 0.066 nan 8.290 nan 0.000 0.407 66 V N -2.866 117.001 119.914 -0.078 0.000 2.591 66 V HA -0.095 4.019 4.120 -0.011 0.000 0.249 66 V C 1.611 177.680 176.094 -0.041 0.000 1.053 66 V CA 1.607 63.877 62.300 -0.050 0.000 1.068 66 V CB -1.092 30.709 31.823 -0.037 0.000 0.689 66 V HN 0.480 nan 8.190 nan 0.000 0.462 67 E N 1.252 121.427 120.200 -0.042 0.000 2.150 67 E HA -0.129 4.214 4.350 -0.011 0.000 0.193 67 E C 1.633 178.213 176.600 -0.033 0.000 0.985 67 E CA 1.595 57.976 56.400 -0.032 0.000 0.814 67 E CB -0.255 29.428 29.700 -0.028 0.000 0.752 67 E HN 0.783 nan 8.360 nan 0.000 0.466 68 N N 0.143 118.815 118.700 -0.046 0.000 2.336 68 N HA 0.118 4.851 4.740 -0.011 0.000 0.189 68 N C -0.227 175.261 175.510 -0.036 0.000 1.113 68 N CA -0.448 52.577 53.050 -0.042 0.000 0.858 68 N CB 0.661 39.116 38.487 -0.053 0.000 0.970 68 N HN -0.013 nan 8.380 nan 0.000 0.471 69 A N 0.926 123.725 122.820 -0.034 0.000 2.340 69 A HA 0.203 4.517 4.320 -0.011 0.000 0.268 69 A C 0.950 178.524 177.584 -0.017 0.000 1.100 69 A CA -0.294 51.728 52.037 -0.026 0.000 0.803 69 A CB 0.731 19.716 19.000 -0.024 0.000 1.043 69 A HN 0.142 nan 8.150 nan 0.000 0.488 70 K N 0.404 120.797 120.400 -0.012 0.000 2.166 70 K HA 0.041 4.354 4.320 -0.011 0.000 0.201 70 K C -0.166 176.430 176.600 -0.007 0.000 1.052 70 K CA 1.008 57.290 56.287 -0.009 0.000 0.969 70 K CB 0.060 32.556 32.500 -0.007 0.000 0.761 70 K HN 0.604 nan 8.250 nan 0.000 0.459 71 K N 1.059 121.456 120.400 -0.006 0.000 2.507 71 K HA 0.424 4.738 4.320 -0.011 0.000 0.251 71 K C -1.027 175.572 176.600 -0.002 0.000 0.943 71 K CA -0.316 55.969 56.287 -0.004 0.000 0.794 71 K CB 2.510 35.007 32.500 -0.004 0.000 1.188 71 K HN -0.093 nan 8.250 nan 0.000 0.428 72 I N 2.425 122.990 120.570 -0.008 0.000 2.404 72 I HA 0.296 4.460 4.170 -0.011 0.000 0.293 72 I C -0.355 175.750 176.117 -0.020 0.000 0.992 72 I CA -0.549 60.741 61.300 -0.016 0.000 1.149 72 I CB 1.751 39.727 38.000 -0.040 0.000 1.315 72 I HN 0.523 nan 8.210 nan 0.000 0.446 73 E N 4.807 125.004 120.200 -0.006 0.000 2.317 73 E HA 0.561 4.905 4.350 -0.011 0.000 0.270 73 E C -1.339 175.236 176.600 -0.040 0.000 0.885 73 E CA -0.849 55.538 56.400 -0.022 0.000 0.760 73 E CB 3.254 32.937 29.700 -0.029 0.000 1.227 73 E HN 0.399 nan 8.360 nan 0.000 0.434 74 V N -0.849 118.974 119.914 -0.152 0.000 2.628 74 V HA 0.611 4.725 4.120 -0.011 0.000 0.306 74 V C -0.525 175.421 176.094 -0.247 0.000 1.045 74 V CA -0.659 61.452 62.300 -0.315 0.000 0.905 74 V CB 1.732 33.111 31.823 -0.740 0.000 0.997 74 V HN 0.803 nan 8.190 nan 0.000 0.436 75 E N 3.514 123.631 120.200 -0.137 0.000 2.235 75 E HA 0.472 4.816 4.350 -0.011 0.000 0.252 75 E C -1.409 175.199 176.600 0.012 0.000 0.886 75 E CA -0.643 55.770 56.400 0.022 0.000 0.767 75 E CB 1.123 31.042 29.700 0.365 0.000 1.205 75 E HN 0.694 nan 8.360 nan 0.000 0.421 76 F N 2.070 122.067 119.950 0.078 0.000 2.406 76 F HA 0.137 4.658 4.527 -0.010 0.000 0.327 76 F C 1.413 177.284 175.800 0.118 0.000 1.153 76 F CA -0.012 58.024 58.000 0.060 0.000 1.218 76 F CB 0.579 39.605 39.000 0.043 0.000 1.215 76 F HN 0.488 nan 8.300 nan 0.000 0.570 77 D N 0.522 121.083 120.400 0.267 0.000 2.453 77 D HA 0.168 4.802 4.640 -0.011 0.000 0.282 77 D C 0.782 177.180 176.300 0.164 0.000 1.222 77 D CA -0.168 53.960 54.000 0.212 0.000 1.079 77 D CB 0.831 41.707 40.800 0.125 0.000 1.128 77 D HN 0.407 nan 8.370 nan 0.000 0.568 78 K N -0.643 119.822 120.400 0.109 0.000 2.365 78 K HA 0.184 4.498 4.320 -0.011 0.000 0.197 78 K C 1.106 177.736 176.600 0.051 0.000 1.042 78 K CA 0.119 56.452 56.287 0.077 0.000 0.987 78 K CB 0.350 32.883 32.500 0.055 0.000 0.779 78 K HN 0.284 nan 8.250 nan 0.000 0.484 79 G N 1.292 110.119 108.800 0.046 0.000 2.773 79 G HA2 0.024 3.978 3.960 -0.011 0.000 0.186 79 G HA3 0.024 3.978 3.960 -0.011 0.000 0.186 79 G C -0.697 174.209 174.900 0.010 0.000 1.411 79 G CA -0.551 44.564 45.100 0.024 0.000 1.054 79 G HN 0.155 nan 8.290 nan 0.000 0.579 80 Q N -0.330 119.469 119.800 -0.001 0.000 2.395 80 Q HA 0.184 4.517 4.340 -0.011 0.000 0.271 80 Q C 0.181 176.171 176.000 -0.016 0.000 1.026 80 Q CA 0.272 56.063 55.803 -0.020 0.000 0.900 80 Q CB 1.167 29.894 28.738 -0.019 0.000 1.266 80 Q HN 0.507 nan 8.270 nan 0.000 0.430 81 R N 0.345 120.804 120.500 -0.068 0.000 2.312 81 R HA 0.109 4.443 4.340 -0.011 0.000 0.205 81 R C 0.085 176.376 176.300 -0.015 0.000 0.904 81 R CA 0.836 56.891 56.100 -0.076 0.000 1.052 81 R CB 0.711 30.743 30.300 -0.446 0.000 1.014 81 R HN 0.881 nan 8.270 nan 0.000 0.503 82 T N -1.565 112.965 114.554 -0.040 0.000 2.909 82 T HA 0.337 4.681 4.350 -0.011 0.000 0.299 82 T C -0.835 173.848 174.700 -0.028 0.000 1.073 82 T CA -1.241 60.833 62.100 -0.045 0.000 0.999 82 T CB 2.279 71.106 68.868 -0.068 0.000 1.098 82 T HN -0.011 nan 8.240 nan 0.000 0.477 83 D N 0.646 121.038 120.400 -0.014 0.000 2.511 83 D HA 0.248 4.882 4.640 -0.011 0.000 0.276 83 D C 1.348 177.624 176.300 -0.041 0.000 1.220 83 D CA -1.000 53.000 54.000 -0.000 0.000 1.077 83 D CB 0.717 41.552 40.800 0.058 0.000 1.126 83 D HN 0.749 nan 8.370 nan 0.000 0.583 84 K N -1.067 119.271 120.400 -0.104 0.000 2.360 84 K HA -0.161 4.153 4.320 -0.011 0.000 0.201 84 K C 1.004 177.393 176.600 -0.352 0.000 1.046 84 K CA 1.080 57.215 56.287 -0.253 0.000 0.945 84 K CB -0.550 31.736 32.500 -0.357 0.000 0.750 84 K HN 0.408 nan 8.250 nan 0.000 0.464 85 Y N 0.732 121.013 120.300 -0.033 0.000 2.466 85 Y HA 0.218 4.762 4.550 -0.009 0.000 0.272 85 Y C 1.384 177.259 175.900 -0.042 0.000 1.169 85 Y CA 0.273 58.352 58.100 -0.034 0.000 1.285 85 Y CB 0.744 39.184 38.460 -0.034 0.000 1.078 85 Y HN 0.370 nan 8.280 nan 0.000 0.523 86 G N 0.857 109.678 108.800 0.035 0.000 2.143 86 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.249 86 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.249 86 G C 0.174 175.052 174.900 -0.038 0.000 0.981 86 G CA -0.410 44.686 45.100 -0.006 0.000 0.665 86 G HN 0.335 nan 8.290 nan 0.000 0.528 87 R N 0.401 120.888 120.500 -0.021 0.000 2.357 87 R HA 0.510 4.843 4.340 -0.011 0.000 0.296 87 R C 1.059 177.250 176.300 -0.182 0.000 1.052 87 R CA 0.034 56.072 56.100 -0.103 0.000 0.988 87 R CB 0.979 31.260 30.300 -0.033 0.000 1.025 87 R HN 0.276 nan 8.270 nan 0.000 0.469 88 G N 2.763 111.291 108.800 -0.453 0.000 2.441 88 G HA2 0.252 4.205 3.960 -0.011 0.000 0.243 88 G HA3 0.252 4.205 3.960 -0.011 0.000 0.243 88 G C -0.308 174.526 174.900 -0.110 0.000 1.281 88 G CA -0.557 44.274 45.100 -0.448 0.000 0.854 88 G HN 0.375 nan 8.290 nan 0.000 0.560 89 L N 1.865 123.148 121.223 0.099 0.000 2.294 89 L HA 0.675 5.009 4.340 -0.011 0.000 0.283 89 L C 0.407 177.324 176.870 0.078 0.000 1.015 89 L CA -0.355 54.532 54.840 0.078 0.000 0.831 89 L CB 1.222 43.305 42.059 0.040 0.000 1.217 89 L HN 0.729 nan 8.230 nan 0.000 0.420 90 A N 2.521 125.307 122.820 -0.057 0.000 2.581 90 A HA 0.731 5.044 4.320 -0.011 0.000 0.290 90 A C -2.009 175.390 177.584 -0.309 0.000 1.119 90 A CA -0.526 51.357 52.037 -0.256 0.000 0.670 90 A CB 1.020 19.763 19.000 -0.428 0.000 1.280 90 A HN 0.396 nan 8.150 nan 0.000 0.425 91 Y N 0.794 121.060 120.300 -0.057 0.000 2.341 91 Y HA 0.526 5.069 4.550 -0.012 0.000 0.340 91 Y C 0.265 176.047 175.900 -0.197 0.000 0.997 91 Y CA -0.713 57.330 58.100 -0.095 0.000 1.149 91 Y CB 0.985 39.458 38.460 0.021 0.000 1.171 91 Y HN 0.329 nan 8.280 nan 0.000 0.494 92 I N 4.662 125.147 120.570 -0.140 0.000 2.359 92 I HA 0.229 4.393 4.170 -0.011 0.000 0.294 92 I C -0.721 175.246 176.117 -0.249 0.000 0.987 92 I CA -1.473 59.729 61.300 -0.164 0.000 1.225 92 I CB 0.531 38.438 38.000 -0.155 0.000 1.366 92 I HN 0.533 nan 8.210 nan 0.000 0.466 93 Y N 3.700 123.959 120.300 -0.067 0.000 2.352 93 Y HA 0.640 5.184 4.550 -0.009 0.000 0.339 93 Y C 0.358 176.225 175.900 -0.055 0.000 0.992 93 Y CA -0.903 57.168 58.100 -0.048 0.000 1.100 93 Y CB 2.029 40.460 38.460 -0.050 0.000 1.192 93 Y HN 0.641 nan 8.280 nan 0.000 0.458 94 A N 2.591 125.463 122.820 0.086 0.000 2.293 94 A HA 0.508 4.822 4.320 -0.011 0.000 0.312 94 A C -0.522 177.087 177.584 0.042 0.000 1.309 94 A CA -0.710 51.346 52.037 0.032 0.000 0.839 94 A CB 0.070 19.062 19.000 -0.013 0.000 1.155 94 A HN 0.904 nan 8.150 nan 0.000 0.501 95 D N 1.997 122.417 120.400 0.034 0.000 2.708 95 D HA -0.210 4.423 4.640 -0.011 0.000 0.236 95 D C 1.224 177.548 176.300 0.039 0.000 1.146 95 D CA 2.615 56.628 54.000 0.023 0.000 0.662 95 D CB -1.223 39.581 40.800 0.007 0.000 1.059 95 D HN 1.888 nan 8.370 nan 0.000 0.428 96 G N -0.796 108.047 108.800 0.070 0.000 2.225 96 G HA2 -0.370 3.583 3.960 -0.011 0.000 0.254 96 G HA3 -0.370 3.583 3.960 -0.011 0.000 0.254 96 G C 0.355 175.375 174.900 0.200 0.000 0.988 96 G CA 0.645 45.796 45.100 0.084 0.000 0.625 96 G HN 0.477 nan 8.290 nan 0.000 0.527 97 K N 0.551 121.049 120.400 0.164 0.000 2.211 97 K HA 0.566 4.880 4.320 -0.011 0.000 0.275 97 K C 0.419 177.049 176.600 0.051 0.000 1.024 97 K CA -0.631 55.728 56.287 0.121 0.000 0.887 97 K CB 1.300 33.834 32.500 0.058 0.000 1.084 97 K HN 0.224 nan 8.250 nan 0.000 0.463 98 M N 4.544 124.088 119.600 -0.092 0.000 2.227 98 M HA -0.015 4.459 4.480 -0.011 0.000 0.349 98 M C 0.691 176.887 176.300 -0.173 0.000 1.443 98 M CA -0.066 54.973 55.300 -0.434 0.000 1.110 98 M CB 0.839 33.116 32.600 -0.538 0.000 1.773 98 M HN 0.516 nan 8.290 nan 0.000 0.463 99 V N 4.912 124.737 119.914 -0.149 0.000 2.407 99 V HA -0.299 3.815 4.120 -0.011 0.000 0.248 99 V C 1.625 177.731 176.094 0.020 0.000 1.055 99 V CA 2.168 64.460 62.300 -0.013 0.000 1.049 99 V CB -1.054 30.761 31.823 -0.013 0.000 0.662 99 V HN 0.833 nan 8.190 nan 0.000 0.455 100 N N 0.344 119.030 118.700 -0.023 0.000 2.069 100 N HA -0.204 4.529 4.740 -0.011 0.000 0.191 100 N C 1.920 177.443 175.510 0.023 0.000 1.031 100 N CA 1.570 54.637 53.050 0.029 0.000 0.852 100 N CB -0.374 38.173 38.487 0.100 0.000 1.018 100 N HN 0.485 nan 8.380 nan 0.000 0.423 101 E N 0.776 120.975 120.200 -0.002 0.000 2.072 101 E HA -0.046 4.298 4.350 -0.011 0.000 0.191 101 E C 1.814 178.409 176.600 -0.008 0.000 0.985 101 E CA 0.905 57.298 56.400 -0.012 0.000 0.801 101 E CB -0.152 29.550 29.700 0.003 0.000 0.750 101 E HN 0.319 nan 8.360 nan 0.000 0.452 102 A N 1.384 124.228 122.820 0.041 0.000 1.908 102 A HA -0.178 4.136 4.320 -0.011 0.000 0.218 102 A C 2.438 180.005 177.584 -0.028 0.000 1.181 102 A CA 1.409 53.509 52.037 0.106 0.000 0.627 102 A CB -0.772 18.399 19.000 0.284 0.000 0.818 102 A HN 0.301 nan 8.150 nan 0.000 0.445 103 L N -0.752 120.439 121.223 -0.052 0.000 2.046 103 L HA -0.163 4.171 4.340 -0.011 0.000 0.208 103 L C 2.552 179.310 176.870 -0.187 0.000 1.077 103 L CA 1.149 55.847 54.840 -0.236 0.000 0.747 103 L CB -0.500 41.504 42.059 -0.093 0.000 0.896 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 V N -0.326 119.540 119.914 -0.080 0.000 2.343 104 V HA -0.265 3.849 4.120 -0.011 0.000 0.247 104 V C 2.631 178.705 176.094 -0.034 0.000 1.051 104 V CA 1.733 64.014 62.300 -0.031 0.000 1.036 104 V CB -0.585 31.234 31.823 -0.008 0.000 0.654 104 V HN 0.395 nan 8.190 nan 0.000 0.451 105 R N 0.447 120.909 120.500 -0.063 0.000 2.152 105 R HA -0.120 4.214 4.340 -0.011 0.000 0.232 105 R C 2.026 178.290 176.300 -0.061 0.000 1.117 105 R CA 1.389 57.456 56.100 -0.055 0.000 0.981 105 R CB -0.345 29.928 30.300 -0.044 0.000 0.870 105 R HN 0.467 nan 8.270 nan 0.000 0.451 106 Q N -0.773 118.944 119.800 -0.138 0.000 2.360 106 Q HA 0.199 4.533 4.340 -0.011 0.000 0.202 106 Q C 0.545 176.453 176.000 -0.154 0.000 0.915 106 Q CA 0.741 56.437 55.803 -0.180 0.000 0.943 106 Q CB 0.698 29.192 28.738 -0.408 0.000 1.064 106 Q HN 0.556 nan 8.270 nan 0.000 0.511 107 G N 1.441 110.194 108.800 -0.078 0.000 2.198 107 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.260 107 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.260 107 G C 0.443 175.159 174.900 -0.306 0.000 1.025 107 G CA 0.321 45.379 45.100 -0.071 0.000 0.769 107 G HN 0.410 nan 8.290 nan 0.000 0.507 108 L N -0.638 120.417 121.223 -0.281 0.000 2.857 108 L HA 0.654 4.987 4.340 -0.011 0.000 0.249 108 L C 1.006 177.753 176.870 -0.205 0.000 1.172 108 L CA 0.561 55.228 54.840 -0.289 0.000 0.980 108 L CB 0.225 42.090 42.059 -0.323 0.000 1.299 108 L HN 0.665 nan 8.230 nan 0.000 0.535 109 A N -0.119 122.599 122.820 -0.171 0.000 2.599 109 A HA 0.634 4.948 4.320 -0.011 0.000 0.294 109 A C -1.310 176.257 177.584 -0.029 0.000 1.055 109 A CA -0.700 51.281 52.037 -0.094 0.000 0.683 109 A CB 1.480 20.449 19.000 -0.051 0.000 1.278 109 A HN 0.011 nan 8.150 nan 0.000 0.412 110 K N 0.534 120.936 120.400 0.004 0.000 2.208 110 K HA 0.636 4.950 4.320 -0.011 0.000 0.247 110 K C -0.769 175.888 176.600 0.096 0.000 0.953 110 K CA -0.870 55.480 56.287 0.106 0.000 0.837 110 K CB 2.311 34.865 32.500 0.089 0.000 1.131 110 K HN 0.427 nan 8.250 nan 0.000 0.431 111 V N 2.568 122.552 119.914 0.117 0.000 2.521 111 V HA 0.090 4.204 4.120 -0.011 0.000 0.286 111 V C 0.543 176.693 176.094 0.094 0.000 1.034 111 V CA -0.273 62.080 62.300 0.089 0.000 1.045 111 V CB 0.664 32.530 31.823 0.073 0.000 0.974 111 V HN 0.897 nan 8.190 nan 0.000 0.480 112 A N 4.478 127.351 122.820 0.088 0.000 2.327 112 A HA 0.329 4.642 4.320 -0.011 0.000 0.255 112 A C -0.223 177.435 177.584 0.123 0.000 1.099 112 A CA -0.348 51.755 52.037 0.109 0.000 0.801 112 A CB -0.040 19.017 19.000 0.096 0.000 1.062 112 A HN 0.842 nan 8.150 nan 0.000 0.496 113 Y N 1.970 122.296 120.300 0.044 0.000 2.730 113 Y HA 0.306 4.849 4.550 -0.012 0.000 0.357 113 Y C 0.254 176.178 175.900 0.040 0.000 1.167 113 Y CA 0.237 58.361 58.100 0.040 0.000 1.579 113 Y CB -0.428 38.053 38.460 0.035 0.000 1.262 113 Y HN 0.390 nan 8.280 nan 0.000 0.510 114 V N 5.126 124.906 119.914 -0.223 0.000 2.924 114 V HA 0.517 4.630 4.120 -0.011 0.000 0.305 114 V C 0.245 176.221 176.094 -0.198 0.000 1.073 114 V CA 0.056 62.270 62.300 -0.144 0.000 1.098 114 V CB 0.880 32.645 31.823 -0.096 0.000 1.000 114 V HN 0.835 nan 8.190 nan 0.000 0.484 115 A N 2.908 125.692 122.820 -0.059 0.000 2.456 115 A HA 0.786 5.100 4.320 -0.011 0.000 0.288 115 A C -0.140 177.444 177.584 -0.001 0.000 1.042 115 A CA -0.082 51.940 52.037 -0.025 0.000 0.738 115 A CB 1.010 20.036 19.000 0.043 0.000 1.266 115 A HN 1.487 nan 8.150 nan 0.000 0.407 116 A N 3.461 126.279 122.820 -0.004 0.000 2.492 116 A HA 0.565 4.878 4.320 -0.011 0.000 0.236 116 A C -0.712 176.881 177.584 0.015 0.000 1.078 116 A CA -0.259 51.782 52.037 0.007 0.000 0.773 116 A CB -0.245 18.757 19.000 0.004 0.000 1.023 116 A HN 0.701 nan 8.150 nan 0.000 0.504 117 P HA 0.020 nan 4.420 nan 0.000 0.249 117 P C -0.203 177.115 177.300 0.030 0.000 1.229 117 P CA 0.220 63.332 63.100 0.020 0.000 0.788 117 P CB 0.057 31.770 31.700 0.021 0.000 1.072 118 N N 2.066 120.784 118.700 0.030 0.000 3.254 118 N HA 0.034 4.768 4.740 -0.011 0.000 0.308 118 N C 0.367 175.911 175.510 0.058 0.000 1.281 118 N CA 0.157 53.230 53.050 0.039 0.000 1.212 118 N CB -1.069 37.427 38.487 0.014 0.000 1.478 118 N HN 0.525 nan 8.380 nan 0.000 0.548 119 N N -2.679 116.062 118.700 0.067 0.000 2.301 119 N HA 0.045 4.779 4.740 -0.011 0.000 0.247 119 N C 0.253 175.800 175.510 0.062 0.000 1.347 119 N CA -0.294 52.802 53.050 0.077 0.000 0.844 119 N CB 0.199 38.704 38.487 0.031 0.000 1.332 119 N HN -0.219 nan 8.380 nan 0.000 0.494 120 T N 0.215 114.783 114.554 0.024 0.000 2.699 120 T HA -0.168 4.176 4.350 -0.011 0.000 0.268 120 T C 0.770 175.373 174.700 -0.163 0.000 1.036 120 T CA 1.303 63.328 62.100 -0.125 0.000 1.147 120 T CB -0.321 68.385 68.868 -0.271 0.000 0.862 120 T HN 0.461 nan 8.240 nan 0.000 0.446 121 H N 0.516 119.603 119.070 0.027 0.000 2.537 121 H HA 0.308 4.857 4.556 -0.011 0.000 0.295 121 H C 1.842 177.215 175.328 0.075 0.000 1.054 121 H CA -0.143 55.883 56.048 -0.037 0.000 1.156 121 H CB -0.135 29.453 29.762 -0.289 0.000 1.468 121 H HN 0.574 nan 8.280 nan 0.000 0.551 122 E N 0.946 121.242 120.200 0.160 0.000 2.038 122 E HA -0.191 4.153 4.350 -0.011 0.000 0.195 122 E C 1.425 178.081 176.600 0.093 0.000 1.000 122 E CA 0.976 57.446 56.400 0.116 0.000 0.803 122 E CB 0.443 30.181 29.700 0.063 0.000 0.750 122 E HN 0.245 nan 8.360 nan 0.000 0.448 123 Q N -0.237 119.616 119.800 0.088 0.000 2.096 123 Q HA -0.215 4.118 4.340 -0.011 0.000 0.204 123 Q C 2.101 178.153 176.000 0.086 0.000 0.982 123 Q CA 1.856 57.700 55.803 0.068 0.000 0.850 123 Q CB -0.740 28.035 28.738 0.062 0.000 0.901 123 Q HN 0.513 nan 8.270 nan 0.000 0.422 124 H N 0.670 119.756 119.070 0.027 0.000 2.319 124 H HA -0.046 4.504 4.556 -0.009 0.000 0.299 124 H C 1.963 177.289 175.328 -0.004 0.000 1.092 124 H CA 1.608 57.658 56.048 0.002 0.000 1.302 124 H CB -0.190 29.563 29.762 -0.015 0.000 1.373 124 H HN 0.117 nan 8.280 nan 0.000 0.497 125 L N -0.282 120.929 121.223 -0.022 0.000 2.156 125 L HA -0.075 4.258 4.340 -0.011 0.000 0.208 125 L C 2.667 179.498 176.870 -0.064 0.000 1.095 125 L CA 0.976 55.771 54.840 -0.075 0.000 0.770 125 L CB -0.338 41.748 42.059 0.044 0.000 0.914 125 L HN 0.286 nan 8.230 nan 0.000 0.439 126 R N 0.598 121.081 120.500 -0.028 0.000 2.096 126 R HA -0.143 4.190 4.340 -0.011 0.000 0.235 126 R C 2.213 178.470 176.300 -0.070 0.000 1.127 126 R CA 1.079 57.159 56.100 -0.033 0.000 0.968 126 R CB -0.293 29.997 30.300 -0.017 0.000 0.861 126 R HN 0.396 nan 8.270 nan 0.000 0.440 127 K N 0.382 120.732 120.400 -0.084 0.000 2.057 127 K HA -0.044 4.270 4.320 -0.011 0.000 0.207 127 K C 2.263 178.786 176.600 -0.127 0.000 1.049 127 K CA 1.542 57.771 56.287 -0.098 0.000 0.931 127 K CB -0.024 32.426 32.500 -0.083 0.000 0.714 127 K HN 0.017 nan 8.250 nan 0.000 0.440 128 S N 1.037 116.634 115.700 -0.172 0.000 2.383 128 S HA -0.171 4.292 4.470 -0.011 0.000 0.227 128 S C 1.890 176.428 174.600 -0.104 0.000 1.026 128 S CA 1.119 59.227 58.200 -0.154 0.000 0.981 128 S CB -0.101 62.979 63.200 -0.200 0.000 0.818 128 S HN 0.361 nan 8.310 nan 0.000 0.472 129 E N 1.282 121.430 120.200 -0.086 0.000 2.106 129 E HA -0.115 4.228 4.350 -0.011 0.000 0.192 129 E C 2.129 178.608 176.600 -0.201 0.000 0.984 129 E CA 0.909 57.270 56.400 -0.066 0.000 0.806 129 E CB -0.216 29.477 29.700 -0.011 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.458 130 A N 0.770 123.479 122.820 -0.185 0.000 1.933 130 A HA -0.244 4.070 4.320 -0.011 0.000 0.218 130 A C 2.114 179.572 177.584 -0.210 0.000 1.175 130 A CA 1.740 53.645 52.037 -0.220 0.000 0.628 130 A CB -0.554 18.356 19.000 -0.150 0.000 0.814 130 A HN 0.273 nan 8.150 nan 0.000 0.444 131 Q N -0.194 119.515 119.800 -0.152 0.000 2.079 131 Q HA 0.017 4.351 4.340 -0.011 0.000 0.200 131 Q C 2.073 177.999 176.000 -0.123 0.000 0.974 131 Q CA 2.054 57.786 55.803 -0.119 0.000 0.840 131 Q CB -0.629 28.058 28.738 -0.086 0.000 0.898 131 Q HN 0.547 nan 8.270 nan 0.000 0.430 132 A N 0.372 123.119 122.820 -0.120 0.000 1.933 132 A HA -0.200 4.114 4.320 -0.011 0.000 0.218 132 A C 2.007 179.488 177.584 -0.171 0.000 1.175 132 A CA 1.648 53.651 52.037 -0.058 0.000 0.628 132 A CB -0.428 18.618 19.000 0.077 0.000 0.814 132 A HN 0.352 nan 8.150 nan 0.000 0.444 133 K N -0.556 119.522 120.400 -0.536 0.000 2.026 133 K HA -0.159 4.154 4.320 -0.011 0.000 0.208 133 K C 2.209 178.625 176.600 -0.306 0.000 1.048 133 K CA 1.706 57.533 56.287 -0.766 0.000 0.929 133 K CB -0.162 31.777 32.500 -0.935 0.000 0.713 133 K HN 0.386 nan 8.250 nan 0.000 0.439 134 K N 1.446 121.705 120.400 -0.235 0.000 2.113 134 K HA -0.182 4.132 4.320 -0.011 0.000 0.208 134 K C 1.382 177.935 176.600 -0.079 0.000 1.047 134 K CA 1.661 57.867 56.287 -0.135 0.000 0.928 134 K CB 0.132 32.563 32.500 -0.115 0.000 0.716 134 K HN 0.168 nan 8.250 nan 0.000 0.446 135 E N 0.061 120.223 120.200 -0.065 0.000 2.489 135 E HA 0.007 4.351 4.350 -0.011 0.000 0.193 135 E C -0.541 176.064 176.600 0.009 0.000 1.057 135 E CA 0.043 56.429 56.400 -0.023 0.000 0.866 135 E CB 0.291 29.982 29.700 -0.016 0.000 0.916 135 E HN 0.160 nan 8.360 nan 0.000 0.500 136 K N 0.908 121.322 120.400 0.023 0.000 3.150 136 K HA -0.188 4.126 4.320 -0.011 0.000 0.267 136 K C -0.688 175.974 176.600 0.103 0.000 1.028 136 K CA 0.225 56.565 56.287 0.088 0.000 0.753 136 K CB -1.609 30.926 32.500 0.058 0.000 1.288 136 K HN 0.228 nan 8.250 nan 0.000 0.473 137 L N 1.009 122.311 121.223 0.132 0.000 2.326 137 L HA 0.165 4.499 4.340 -0.011 0.000 0.278 137 L C 1.605 178.448 176.870 -0.044 0.000 1.092 137 L CA -0.523 54.352 54.840 0.058 0.000 0.810 137 L CB 0.713 42.798 42.059 0.043 0.000 1.153 137 L HN 0.332 nan 8.230 nan 0.000 0.439 138 N N 2.147 120.759 118.700 -0.147 0.000 1.742 138 N HA -0.380 4.353 4.740 -0.011 0.000 0.145 138 N C 1.302 176.346 175.510 -0.778 0.000 0.356 138 N CA 2.582 55.352 53.050 -0.466 0.000 1.291 138 N CB -0.684 37.462 38.487 -0.570 0.000 1.350 138 N HN 0.616 nan 8.380 nan 0.000 0.415 139 I N 0.069 120.045 120.570 -0.990 0.000 2.248 139 I HA -0.233 3.930 4.170 -0.011 0.000 0.248 139 I C 1.606 177.325 176.117 -0.664 0.000 1.107 139 I CA 1.753 62.477 61.300 -0.960 0.000 1.373 139 I CB -0.332 36.987 38.000 -1.135 0.000 1.055 139 I HN 0.406 nan 8.210 nan 0.000 0.418 140 W N 0.899 122.089 121.300 -0.184 0.000 3.388 140 W HA 0.141 4.797 4.660 -0.007 0.000 0.324 140 W C 1.561 178.041 176.519 -0.066 0.000 1.250 140 W CA -0.430 56.856 57.345 -0.099 0.000 1.809 140 W CB -0.480 28.927 29.460 -0.088 0.000 1.083 140 W HN 0.010 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.744 115.700 0.074 0.000 2.498 141 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 141 S CA 0.000 58.247 58.200 0.078 0.000 1.107 141 S CB 0.000 63.238 63.200 0.063 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517