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 1vev_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 V N 2.489 122.383 119.914 -0.035 0.000 2.530 2 V HA 0.409 4.523 4.120 -0.011 0.000 0.282 2 V C 0.402 176.488 176.094 -0.014 0.000 1.048 2 V CA 0.013 62.297 62.300 -0.027 0.000 0.997 2 V CB 0.653 32.427 31.823 -0.081 0.000 0.987 2 V HN 0.641 nan 8.190 nan 0.000 0.477 3 R N 3.008 123.507 120.500 -0.001 0.000 2.732 3 R HA 0.438 4.772 4.340 -0.011 0.000 0.278 3 R C -0.185 176.122 176.300 0.012 0.000 0.976 3 R CA -1.036 55.063 56.100 -0.001 0.000 0.963 3 R CB 1.831 32.125 30.300 -0.011 0.000 1.150 3 R HN 0.634 nan 8.270 nan 0.000 0.478 4 K N 2.568 122.975 120.400 0.012 0.000 2.451 4 K HA 0.068 4.381 4.320 -0.011 0.000 0.280 4 K C -0.529 176.080 176.600 0.016 0.000 1.020 4 K CA 0.140 56.439 56.287 0.021 0.000 1.008 4 K CB 0.393 32.904 32.500 0.017 0.000 0.917 4 K HN 0.446 nan 8.250 nan 0.000 0.478 5 I N 6.227 126.813 120.570 0.026 0.000 2.325 5 I HA 0.115 4.278 4.170 -0.011 0.000 0.291 5 I C 0.198 176.328 176.117 0.022 0.000 1.019 5 I CA -0.738 60.573 61.300 0.018 0.000 1.302 5 I CB 0.954 38.973 38.000 0.031 0.000 1.401 5 I HN 0.468 nan 8.210 nan 0.000 0.485 6 L N 6.966 128.195 121.223 0.011 0.000 2.453 6 L HA 0.268 4.602 4.340 -0.011 0.000 0.272 6 L C 0.547 177.439 176.870 0.038 0.000 1.182 6 L CA -0.130 54.721 54.840 0.019 0.000 0.858 6 L CB -0.012 42.052 42.059 0.008 0.000 1.120 6 L HN 0.582 nan 8.230 nan 0.000 0.474 7 R N 2.752 123.278 120.500 0.045 0.000 2.536 7 R HA 0.402 4.735 4.340 -0.011 0.000 0.279 7 R C -0.110 176.224 176.300 0.056 0.000 1.001 7 R CA -1.014 55.122 56.100 0.060 0.000 1.027 7 R CB 1.441 31.777 30.300 0.059 0.000 1.096 7 R HN 0.584 nan 8.270 nan 0.000 0.502 8 M N 1.373 121.012 119.600 0.065 0.000 2.255 8 M HA -0.068 4.406 4.480 -0.011 0.000 0.356 8 M C 0.667 176.987 176.300 0.034 0.000 1.338 8 M CA 2.231 57.559 55.300 0.046 0.000 0.962 8 M CB 0.199 32.821 32.600 0.037 0.000 1.877 8 M HN 0.986 nan 8.290 nan 0.000 0.463 9 G N 2.974 111.788 108.800 0.023 0.000 2.428 9 G HA2 -0.199 3.755 3.960 -0.011 0.000 0.199 9 G HA3 -0.199 3.755 3.960 -0.011 0.000 0.199 9 G C -0.192 174.719 174.900 0.018 0.000 1.005 9 G CA 0.019 45.131 45.100 0.020 0.000 0.671 9 G HN 0.752 nan 8.290 nan 0.000 0.485 10 D N 2.014 122.427 120.400 0.021 0.000 2.383 10 D HA 0.371 5.005 4.640 -0.011 0.000 0.252 10 D C -0.665 175.644 176.300 0.014 0.000 1.166 10 D CA -1.300 52.711 54.000 0.018 0.000 0.879 10 D CB 1.655 42.466 40.800 0.019 0.000 1.164 10 D HN 0.109 nan 8.370 nan 0.000 0.462 11 P HA -0.068 nan 4.420 nan 0.000 0.219 11 P C 1.619 178.924 177.300 0.009 0.000 1.146 11 P CA 0.735 63.840 63.100 0.008 0.000 0.808 11 P CB 0.275 31.979 31.700 0.006 0.000 0.779 12 I N -1.165 119.411 120.570 0.009 0.000 2.286 12 I HA -0.223 3.941 4.170 -0.011 0.000 0.248 12 I C 2.067 178.192 176.117 0.013 0.000 1.115 12 I CA 1.228 62.533 61.300 0.008 0.000 1.392 12 I CB -0.562 37.441 38.000 0.004 0.000 1.065 12 I HN -0.074 nan 8.210 nan 0.000 0.418 13 L N 0.052 121.287 121.223 0.020 0.000 2.349 13 L HA -0.188 4.145 4.340 -0.011 0.000 0.220 13 L C 2.087 178.981 176.870 0.040 0.000 1.130 13 L CA 0.955 55.820 54.840 0.041 0.000 0.791 13 L CB -0.417 41.674 42.059 0.054 0.000 0.918 13 L HN 0.177 nan 8.230 nan 0.000 0.444 14 R N -0.518 119.993 120.500 0.018 0.000 2.362 14 R HA 0.151 4.484 4.340 -0.011 0.000 0.227 14 R C 0.240 176.542 176.300 0.004 0.000 0.905 14 R CA 0.138 56.242 56.100 0.006 0.000 1.067 14 R CB 0.120 30.417 30.300 -0.005 0.000 1.078 14 R HN 0.203 nan 8.270 nan 0.000 0.516 15 K N 0.056 120.461 120.400 0.009 0.000 2.102 15 K HA 0.271 4.584 4.320 -0.011 0.000 0.244 15 K C 0.010 176.616 176.600 0.009 0.000 1.021 15 K CA -0.654 55.636 56.287 0.006 0.000 0.913 15 K CB 0.848 33.352 32.500 0.007 0.000 1.062 15 K HN -0.150 nan 8.250 nan 0.000 0.485 16 I N 1.267 121.841 120.570 0.007 0.000 2.581 16 I HA 0.074 4.237 4.170 -0.011 0.000 0.288 16 I C 0.320 176.444 176.117 0.011 0.000 1.047 16 I CA 0.140 61.445 61.300 0.008 0.000 1.374 16 I CB 1.385 39.388 38.000 0.005 0.000 1.423 16 I HN 0.499 nan 8.210 nan 0.000 0.549 17 S N 4.791 120.500 115.700 0.015 0.000 2.541 17 S HA 0.316 4.779 4.470 -0.011 0.000 0.283 17 S C -0.076 174.535 174.600 0.018 0.000 1.196 17 S CA -0.713 57.498 58.200 0.017 0.000 1.062 17 S CB 1.290 64.502 63.200 0.019 0.000 1.009 17 S HN 0.428 nan 8.310 nan 0.000 0.502 18 E N 3.305 123.517 120.200 0.020 0.000 2.313 18 E HA 0.286 4.630 4.350 -0.011 0.000 0.272 18 E C -2.223 174.393 176.600 0.027 0.000 1.038 18 E CA -2.072 54.341 56.400 0.020 0.000 0.863 18 E CB 0.632 30.344 29.700 0.019 0.000 1.060 18 E HN 0.333 nan 8.360 nan 0.000 0.402 19 P HA 0.006 nan 4.420 nan 0.000 0.274 19 P C -0.383 176.932 177.300 0.025 0.000 1.237 19 P CA -0.292 62.825 63.100 0.028 0.000 0.793 19 P CB 0.818 32.531 31.700 0.022 0.000 0.977 20 V N -0.953 118.977 119.914 0.028 0.000 2.863 20 V HA 0.625 4.739 4.120 -0.011 0.000 0.307 20 V C 0.423 176.496 176.094 -0.035 0.000 1.061 20 V CA -0.496 61.806 62.300 0.002 0.000 1.024 20 V CB 0.623 32.448 31.823 0.004 0.000 1.049 20 V HN 0.728 nan 8.190 nan 0.000 0.471 21 T N -0.637 113.879 114.554 -0.062 0.000 2.928 21 T HA 0.616 4.960 4.350 -0.011 0.000 0.284 21 T C 1.027 175.660 174.700 -0.111 0.000 1.008 21 T CA 0.159 62.218 62.100 -0.067 0.000 1.057 21 T CB 1.449 70.287 68.868 -0.050 0.000 1.018 21 T HN 1.283 nan 8.240 nan 0.000 0.493 22 E N 0.929 121.076 120.200 -0.089 0.000 2.333 22 E HA -0.134 4.209 4.350 -0.011 0.000 0.198 22 E C 1.383 177.916 176.600 -0.111 0.000 1.007 22 E CA 1.492 57.832 56.400 -0.101 0.000 0.845 22 E CB -0.886 28.773 29.700 -0.069 0.000 0.766 22 E HN 0.815 nan 8.360 nan 0.000 0.507 23 D N 0.115 120.458 120.400 -0.095 0.000 2.144 23 D HA -0.091 4.543 4.640 -0.011 0.000 0.207 23 D C 2.143 178.382 176.300 -0.103 0.000 0.970 23 D CA 1.390 55.342 54.000 -0.079 0.000 0.853 23 D CB -0.277 40.493 40.800 -0.050 0.000 1.007 23 D HN 0.781 nan 8.370 nan 0.000 0.469 24 E N 1.282 121.410 120.200 -0.119 0.000 2.265 24 E HA -0.136 4.207 4.350 -0.011 0.000 0.196 24 E C 2.098 178.532 176.600 -0.277 0.000 0.996 24 E CA 0.659 56.988 56.400 -0.119 0.000 0.832 24 E CB -0.646 29.016 29.700 -0.063 0.000 0.756 24 E HN 0.489 nan 8.360 nan 0.000 0.491 25 I N -1.562 118.684 120.570 -0.539 0.000 3.176 25 I HA -0.129 4.035 4.170 -0.011 0.000 0.275 25 I C 1.529 177.424 176.117 -0.370 0.000 1.298 25 I CA 0.779 61.416 61.300 -1.105 0.000 1.445 25 I CB -0.192 37.258 38.000 -0.916 0.000 1.075 25 I HN 0.006 nan 8.210 nan 0.000 0.482 26 Q N 1.700 121.410 119.800 -0.149 0.000 2.356 26 Q HA 0.240 4.574 4.340 -0.011 0.000 0.205 26 Q C 1.042 177.072 176.000 0.050 0.000 0.901 26 Q CA 0.572 56.367 55.803 -0.013 0.000 0.938 26 Q CB 0.239 28.962 28.738 -0.025 0.000 1.081 26 Q HN 0.736 nan 8.270 nan 0.000 0.517 27 T N 1.069 115.663 114.554 0.068 0.000 2.898 27 T HA 0.064 4.407 4.350 -0.011 0.000 0.301 27 T C 1.033 175.823 174.700 0.151 0.000 1.049 27 T CA -0.215 61.946 62.100 0.101 0.000 1.095 27 T CB 0.537 69.466 68.868 0.101 0.000 0.976 27 T HN 0.171 nan 8.240 nan 0.000 0.539 28 K N 0.917 121.378 120.400 0.101 0.000 2.097 28 K HA -0.084 4.229 4.320 -0.011 0.000 0.205 28 K C 1.548 178.203 176.600 0.092 0.000 1.050 28 K CA 1.556 57.896 56.287 0.088 0.000 0.938 28 K CB -0.008 32.525 32.500 0.056 0.000 0.718 28 K HN 0.587 nan 8.250 nan 0.000 0.442 29 E N 0.907 121.163 120.200 0.094 0.000 2.058 29 E HA -0.173 4.170 4.350 -0.011 0.000 0.194 29 E C 1.661 178.321 176.600 0.100 0.000 0.997 29 E CA 1.443 57.891 56.400 0.081 0.000 0.801 29 E CB -0.455 29.293 29.700 0.081 0.000 0.746 29 E HN 0.391 nan 8.360 nan 0.000 0.450 30 F N 1.436 121.399 119.950 0.022 0.000 2.046 30 F HA -0.247 4.273 4.527 -0.011 0.000 0.297 30 F C 2.479 178.301 175.800 0.037 0.000 1.123 30 F CA 2.704 60.720 58.000 0.027 0.000 1.199 30 F CB -0.779 38.238 39.000 0.029 0.000 0.972 30 F HN 0.033 nan 8.300 nan 0.000 0.474 31 K N 0.501 120.958 120.400 0.095 0.000 2.113 31 K HA -0.208 4.106 4.320 -0.011 0.000 0.208 31 K C 2.142 178.703 176.600 -0.066 0.000 1.047 31 K CA 2.562 58.851 56.287 0.003 0.000 0.928 31 K CB -1.966 30.599 32.500 0.108 0.000 0.716 31 K HN 0.564 nan 8.250 nan 0.000 0.446 32 K N 0.330 120.708 120.400 -0.036 0.000 2.155 32 K HA 0.250 4.563 4.320 -0.011 0.000 0.203 32 K C 2.241 178.800 176.600 -0.069 0.000 1.052 32 K CA 1.419 57.687 56.287 -0.032 0.000 0.948 32 K CB -0.672 31.824 32.500 -0.006 0.000 0.728 32 K HN 0.429 nan 8.250 nan 0.000 0.448 33 L N 0.460 121.605 121.223 -0.129 0.000 2.056 33 L HA -0.010 4.323 4.340 -0.011 0.000 0.207 33 L C 2.218 178.974 176.870 -0.191 0.000 1.078 33 L CA 1.383 56.131 54.840 -0.153 0.000 0.749 33 L CB -0.182 41.769 42.059 -0.179 0.000 0.901 33 L HN 0.308 nan 8.230 nan 0.000 0.433 34 I N 0.535 120.925 120.570 -0.301 0.000 2.208 34 I HA -0.300 3.864 4.170 -0.011 0.000 0.245 34 I C 3.076 179.220 176.117 0.045 0.000 1.097 34 I CA 1.814 62.996 61.300 -0.197 0.000 1.363 34 I CB -1.835 36.031 38.000 -0.224 0.000 1.051 34 I HN 0.401 nan 8.210 nan 0.000 0.413 35 R N 0.989 121.509 120.500 0.033 0.000 2.080 35 R HA -0.214 4.120 4.340 -0.011 0.000 0.236 35 R C 1.912 178.263 176.300 0.084 0.000 1.137 35 R CA 2.194 58.348 56.100 0.091 0.000 0.943 35 R CB -1.708 28.610 30.300 0.031 0.000 0.846 35 R HN 0.372 nan 8.270 nan 0.000 0.431 36 D N 0.188 120.596 120.400 0.014 0.000 2.149 36 D HA -0.109 4.525 4.640 -0.011 0.000 0.198 36 D C 2.052 178.346 176.300 -0.010 0.000 0.990 36 D CA 1.626 55.626 54.000 0.000 0.000 0.839 36 D CB -0.176 40.609 40.800 -0.025 0.000 0.948 36 D HN 0.513 nan 8.370 nan 0.000 0.460 37 M N -0.938 118.626 119.600 -0.060 0.000 2.132 37 M HA -0.100 4.374 4.480 -0.011 0.000 0.263 37 M C 1.849 178.067 176.300 -0.137 0.000 1.065 37 M CA 1.158 56.373 55.300 -0.141 0.000 1.122 37 M CB -0.248 32.197 32.600 -0.258 0.000 1.365 37 M HN -0.006 nan 8.290 nan 0.000 0.411 38 F N 0.756 120.687 119.950 -0.031 0.000 2.113 38 F HA -0.206 4.315 4.527 -0.010 0.000 0.297 38 F C 2.268 178.072 175.800 0.007 0.000 1.103 38 F CA 1.491 59.484 58.000 -0.011 0.000 1.248 38 F CB -0.601 38.390 39.000 -0.014 0.000 0.999 38 F HN 0.067 nan 8.300 nan 0.000 0.475 39 D N -1.784 118.733 120.400 0.194 0.000 2.378 39 D HA -0.071 4.562 4.640 -0.011 0.000 0.227 39 D C 1.909 178.269 176.300 0.100 0.000 1.012 39 D CA 1.176 55.248 54.000 0.121 0.000 0.905 39 D CB -0.117 40.722 40.800 0.065 0.000 0.895 39 D HN 0.340 nan 8.370 nan 0.000 0.532 40 T N -0.291 114.310 114.554 0.078 0.000 3.021 40 T HA 0.115 4.459 4.350 -0.011 0.000 0.245 40 T C 1.889 176.639 174.700 0.084 0.000 1.028 40 T CA 0.237 62.380 62.100 0.072 0.000 1.139 40 T CB -0.086 68.792 68.868 0.018 0.000 0.884 40 T HN 0.228 nan 8.240 nan 0.000 0.457 41 M N 1.267 120.893 119.600 0.044 0.000 2.067 41 M HA -0.097 4.377 4.480 -0.011 0.000 0.260 41 M C 2.345 178.696 176.300 0.086 0.000 1.069 41 M CA 1.693 57.016 55.300 0.039 0.000 1.117 41 M CB -0.076 32.513 32.600 -0.019 0.000 1.334 41 M HN 0.020 nan 8.290 nan 0.000 0.407 42 R N -1.163 119.413 120.500 0.128 0.000 2.103 42 R HA -0.238 4.095 4.340 -0.011 0.000 0.242 42 R C 2.240 178.615 176.300 0.126 0.000 1.142 42 R CA 2.012 58.191 56.100 0.131 0.000 0.960 42 R CB -0.949 29.440 30.300 0.149 0.000 0.858 42 R HN 0.578 nan 8.270 nan 0.000 0.439 43 H N 0.172 119.271 119.070 0.048 0.000 2.457 43 H HA 0.087 4.637 4.556 -0.011 0.000 0.294 43 H C 1.388 176.736 175.328 0.033 0.000 1.064 43 H CA 1.360 57.429 56.048 0.036 0.000 1.330 43 H CB 0.117 29.897 29.762 0.030 0.000 1.395 43 H HN 0.239 nan 8.280 nan 0.000 0.541 44 A N -0.039 122.765 122.820 -0.028 0.000 2.275 44 A HA 0.167 4.481 4.320 -0.011 0.000 0.212 44 A C 0.701 178.263 177.584 -0.038 0.000 1.201 44 A CA 0.724 52.718 52.037 -0.072 0.000 0.843 44 A CB -0.148 18.860 19.000 0.013 0.000 0.873 44 A HN 0.488 nan 8.150 nan 0.000 0.492 45 E N -1.197 118.995 120.200 -0.013 0.000 2.389 45 E HA -0.150 4.193 4.350 -0.011 0.000 0.243 45 E C 0.387 177.024 176.600 0.061 0.000 1.154 45 E CA 0.717 57.127 56.400 0.016 0.000 0.723 45 E CB -1.797 27.891 29.700 -0.020 0.000 1.261 45 E HN 0.735 nan 8.360 nan 0.000 0.390 46 G N -1.006 107.839 108.800 0.075 0.000 2.462 46 G HA2 0.470 4.423 3.960 -0.011 0.000 0.319 46 G HA3 0.470 4.423 3.960 -0.011 0.000 0.319 46 G C 0.927 175.888 174.900 0.101 0.000 1.171 46 G CA -0.241 44.921 45.100 0.103 0.000 0.920 46 G HN 0.206 nan 8.290 nan 0.000 0.499 47 V N 0.265 120.234 119.914 0.092 0.000 3.174 47 V HA 0.380 4.494 4.120 -0.011 0.000 0.254 47 V C 1.402 177.484 176.094 -0.020 0.000 1.120 47 V CA 1.329 63.656 62.300 0.044 0.000 1.114 47 V CB -0.186 31.631 31.823 -0.009 0.000 0.756 47 V HN 0.990 nan 8.190 nan 0.000 0.467 48 G N -0.574 108.203 108.800 -0.038 0.000 2.623 48 G HA2 0.633 4.587 3.960 -0.011 0.000 0.290 48 G HA3 0.633 4.587 3.960 -0.011 0.000 0.290 48 G C -2.351 172.521 174.900 -0.046 0.000 1.437 48 G CA -0.463 44.601 45.100 -0.059 0.000 0.798 48 G HN 0.013 nan 8.290 nan 0.000 0.488 49 L N -0.142 121.031 121.223 -0.082 0.000 2.592 49 L HA 0.808 5.141 4.340 -0.011 0.000 0.258 49 L C -0.493 176.301 176.870 -0.126 0.000 0.926 49 L CA -0.309 54.473 54.840 -0.096 0.000 0.885 49 L CB 1.855 43.838 42.059 -0.128 0.000 1.380 49 L HN 1.313 nan 8.230 nan 0.000 0.415 50 A N 3.069 125.801 122.820 -0.148 0.000 2.337 50 A HA 0.793 5.106 4.320 -0.011 0.000 0.329 50 A C 0.995 178.490 177.584 -0.150 0.000 1.146 50 A CA -0.013 51.944 52.037 -0.134 0.000 0.800 50 A CB 1.454 20.396 19.000 -0.097 0.000 1.220 50 A HN 1.357 nan 8.150 nan 0.000 0.472 51 A N 2.726 125.483 122.820 -0.104 0.000 1.927 51 A HA -0.080 4.233 4.320 -0.011 0.000 0.220 51 A C -0.396 177.141 177.584 -0.079 0.000 1.185 51 A CA 2.399 54.386 52.037 -0.084 0.000 0.639 51 A CB -1.682 17.289 19.000 -0.048 0.000 0.820 51 A HN 0.602 nan 8.150 nan 0.000 0.451 52 P HA -0.170 nan 4.420 nan 0.000 0.219 52 P C 1.188 178.432 177.300 -0.093 0.000 1.146 52 P CA 1.317 64.380 63.100 -0.063 0.000 0.808 52 P CB -0.170 31.508 31.700 -0.037 0.000 0.779 53 Q N -0.594 119.104 119.800 -0.171 0.000 2.364 53 Q HA -0.076 4.258 4.340 -0.011 0.000 0.209 53 Q C 1.612 177.563 176.000 -0.081 0.000 0.977 53 Q CA 0.909 56.613 55.803 -0.165 0.000 0.885 53 Q CB -0.440 28.148 28.738 -0.250 0.000 0.941 53 Q HN 0.456 nan 8.270 nan 0.000 0.464 54 I N -5.779 114.749 120.570 -0.070 0.000 4.009 54 I HA 0.481 4.644 4.170 -0.011 0.000 0.331 54 I C 0.779 176.878 176.117 -0.030 0.000 1.462 54 I CA 0.160 61.435 61.300 -0.042 0.000 1.117 54 I CB 0.719 38.691 38.000 -0.045 0.000 1.091 54 I HN 0.063 nan 8.210 nan 0.000 0.410 55 G N 2.163 110.944 108.800 -0.030 0.000 2.157 55 G HA2 -0.151 3.802 3.960 -0.011 0.000 0.239 55 G HA3 -0.151 3.802 3.960 -0.011 0.000 0.239 55 G C -0.157 174.735 174.900 -0.013 0.000 0.982 55 G CA -0.120 44.970 45.100 -0.017 0.000 0.650 55 G HN 0.290 nan 8.290 nan 0.000 0.527 56 I N 1.423 121.982 120.570 -0.019 0.000 2.328 56 I HA 0.348 4.511 4.170 -0.011 0.000 0.287 56 I C 0.992 177.107 176.117 -0.003 0.000 1.012 56 I CA -1.132 60.164 61.300 -0.008 0.000 1.195 56 I CB 1.156 39.150 38.000 -0.009 0.000 1.350 56 I HN -0.004 nan 8.210 nan 0.000 0.464 57 L N 6.922 128.148 121.223 0.006 0.000 2.511 57 L HA 0.144 4.477 4.340 -0.011 0.000 0.239 57 L C 0.449 177.331 176.870 0.019 0.000 1.400 57 L CA 0.216 55.062 54.840 0.010 0.000 1.226 57 L CB -0.652 41.413 42.059 0.010 0.000 1.475 57 L HN 0.493 nan 8.230 nan 0.000 0.428 58 K N 0.365 120.779 120.400 0.022 0.000 2.375 58 K HA 0.331 4.645 4.320 -0.011 0.000 0.249 58 K C -0.383 176.240 176.600 0.038 0.000 0.942 58 K CA -0.735 55.575 56.287 0.040 0.000 0.806 58 K CB 2.016 34.555 32.500 0.066 0.000 1.227 58 K HN 0.125 nan 8.250 nan 0.000 0.430 59 Q N 2.383 122.210 119.800 0.046 0.000 3.107 59 Q HA 0.163 4.496 4.340 -0.011 0.000 0.268 59 Q C -0.640 175.393 176.000 0.056 0.000 1.382 59 Q CA 0.379 56.207 55.803 0.041 0.000 0.927 59 Q CB -0.473 28.290 28.738 0.041 0.000 1.755 59 Q HN 0.297 nan 8.270 nan 0.000 0.545 60 I N 0.630 121.223 120.570 0.038 0.000 2.498 60 I HA 0.453 4.616 4.170 -0.011 0.000 0.290 60 I C -0.616 175.475 176.117 -0.043 0.000 1.032 60 I CA -1.051 60.269 61.300 0.034 0.000 1.073 60 I CB 2.044 40.074 38.000 0.049 0.000 1.251 60 I HN -0.056 nan 8.210 nan 0.000 0.426 61 V N 6.239 126.108 119.914 -0.075 0.000 2.686 61 V HA 0.492 4.605 4.120 -0.011 0.000 0.306 61 V C -0.387 175.588 176.094 -0.198 0.000 1.065 61 V CA -0.748 61.469 62.300 -0.138 0.000 0.894 61 V CB 2.453 34.187 31.823 -0.149 0.000 1.004 61 V HN 0.510 nan 8.190 nan 0.000 0.424 62 V N 3.243 122.992 119.914 -0.275 0.000 2.715 62 V HA 1.015 5.129 4.120 -0.011 0.000 0.310 62 V C -0.359 175.584 176.094 -0.253 0.000 1.054 62 V CA -0.709 61.347 62.300 -0.407 0.000 0.928 62 V CB 1.651 32.876 31.823 -0.997 0.000 1.007 62 V HN 1.109 nan 8.190 nan 0.000 0.437 63 V N -0.688 119.160 119.914 -0.111 0.000 3.159 63 V HA 1.118 5.231 4.120 -0.011 0.000 0.308 63 V C -0.074 176.092 176.094 0.120 0.000 1.190 63 V CA -0.223 62.077 62.300 -0.000 0.000 1.037 63 V CB 1.389 33.240 31.823 0.047 0.000 1.060 63 V HN 2.577 nan 8.190 nan 0.000 0.437 64 G N -0.101 108.762 108.800 0.105 0.000 2.677 64 G HA2 0.605 4.559 3.960 -0.011 0.000 0.321 64 G HA3 0.605 4.559 3.960 -0.011 0.000 0.321 64 G C -0.271 174.701 174.900 0.119 0.000 1.449 64 G CA 0.342 45.522 45.100 0.133 0.000 1.064 64 G HN 1.819 nan 8.290 nan 0.000 0.627 65 S N 0.736 116.496 115.700 0.098 0.000 3.334 65 S HA 0.798 5.261 4.470 -0.011 0.000 0.224 65 S C 0.798 175.444 174.600 0.078 0.000 0.959 65 S CA 1.491 59.750 58.200 0.097 0.000 0.815 65 S CB 0.199 63.468 63.200 0.116 0.000 0.861 65 S HN 2.152 nan 8.310 nan 0.000 0.596 66 E N 1.304 121.544 120.200 0.066 0.000 6.582 66 E HA -0.147 4.196 4.350 -0.011 0.000 0.193 66 E C -1.470 175.155 176.600 0.042 0.000 1.234 66 E CA 0.420 56.848 56.400 0.047 0.000 1.476 66 E CB -1.386 28.338 29.700 0.041 0.000 0.955 66 E HN 0.490 nan 8.360 nan 0.000 0.300 67 D N 1.315 121.736 120.400 0.034 0.000 2.697 67 D HA -0.235 4.399 4.640 -0.011 0.000 0.238 67 D C -0.081 176.242 176.300 0.038 0.000 1.152 67 D CA 1.140 55.157 54.000 0.027 0.000 0.666 67 D CB -1.106 39.705 40.800 0.019 0.000 1.037 67 D HN 0.541 nan 8.370 nan 0.000 0.423 68 N N 0.919 119.656 118.700 0.062 0.000 2.412 68 N HA -0.061 4.672 4.740 -0.011 0.000 0.258 68 N C 0.994 176.537 175.510 0.055 0.000 1.236 68 N CA 0.649 53.750 53.050 0.085 0.000 0.882 68 N CB 0.637 39.223 38.487 0.165 0.000 1.066 68 N HN 0.297 nan 8.380 nan 0.000 0.465 69 E N 2.871 123.083 120.200 0.021 0.000 2.442 69 E HA 0.013 4.356 4.350 -0.011 0.000 0.195 69 E C 1.033 177.590 176.600 -0.072 0.000 1.030 69 E CA 0.339 56.728 56.400 -0.018 0.000 0.869 69 E CB 0.427 30.112 29.700 -0.024 0.000 0.857 69 E HN 0.556 nan 8.360 nan 0.000 0.505 70 R N -0.072 120.358 120.500 -0.117 0.000 2.276 70 R HA 0.060 4.394 4.340 -0.011 0.000 0.196 70 R C 0.034 175.962 176.300 -0.620 0.000 0.961 70 R CA 0.541 56.429 56.100 -0.352 0.000 1.024 70 R CB 0.404 30.457 30.300 -0.410 0.000 0.940 70 R HN 0.171 nan 8.270 nan 0.000 0.480 71 Y N -0.741 119.591 120.300 0.053 0.000 2.497 71 Y HA 0.249 4.792 4.550 -0.011 0.000 0.333 71 Y C -1.982 173.931 175.900 0.022 0.000 1.046 71 Y CA -2.148 55.999 58.100 0.080 0.000 1.160 71 Y CB 1.349 39.922 38.460 0.188 0.000 1.123 71 Y HN -0.087 nan 8.280 nan 0.000 0.638 72 P HA -0.289 nan 4.420 nan 0.000 0.219 72 P C 1.850 179.162 177.300 0.019 0.000 1.159 72 P CA 2.816 65.932 63.100 0.027 0.000 0.944 72 P CB 0.234 31.931 31.700 -0.005 0.000 0.792 73 G N -1.487 107.328 108.800 0.025 0.000 2.432 73 G HA2 -0.163 3.791 3.960 -0.011 0.000 0.219 73 G HA3 -0.163 3.791 3.960 -0.011 0.000 0.219 73 G C 0.374 175.235 174.900 -0.065 0.000 1.135 73 G CA 1.074 46.172 45.100 -0.003 0.000 0.767 73 G HN 0.472 nan 8.290 nan 0.000 0.550 74 T N 1.009 115.486 114.554 -0.128 0.000 2.934 74 T HA 0.306 4.649 4.350 -0.011 0.000 0.321 74 T C -1.748 172.768 174.700 -0.307 0.000 1.080 74 T CA -0.917 60.905 62.100 -0.462 0.000 1.132 74 T CB 1.196 69.554 68.868 -0.850 0.000 1.039 74 T HN 0.147 nan 8.240 nan 0.000 0.543 75 P HA 0.320 nan 4.420 nan 0.000 0.278 75 P C -0.624 176.660 177.300 -0.027 0.000 1.258 75 P CA -0.632 62.401 63.100 -0.112 0.000 0.811 75 P CB 0.667 32.326 31.700 -0.067 0.000 1.063 76 D N -0.112 120.294 120.400 0.010 0.000 2.399 76 D HA 0.175 4.808 4.640 -0.011 0.000 0.241 76 D C -0.232 176.104 176.300 0.061 0.000 1.133 76 D CA 0.293 54.318 54.000 0.041 0.000 0.890 76 D CB 0.876 41.694 40.800 0.030 0.000 1.201 76 D HN 0.018 nan 8.370 nan 0.000 0.432 77 V N 3.727 123.684 119.914 0.071 0.000 2.407 77 V HA 0.227 4.341 4.120 -0.011 0.000 0.291 77 V C -2.237 173.889 176.094 0.054 0.000 1.018 77 V CA -1.696 60.632 62.300 0.046 0.000 0.842 77 V CB 1.789 33.627 31.823 0.025 0.000 0.996 77 V HN 0.353 nan 8.190 nan 0.000 0.426 78 P HA 0.106 nan 4.420 nan 0.000 0.264 78 P C -0.035 177.316 177.300 0.084 0.000 1.193 78 P CA -0.009 63.126 63.100 0.058 0.000 0.763 78 P CB 0.440 32.170 31.700 0.050 0.000 0.810 79 E N 3.256 123.512 120.200 0.094 0.000 2.415 79 E HA 0.101 4.445 4.350 -0.011 0.000 0.263 79 E C 0.296 176.986 176.600 0.151 0.000 0.995 79 E CA 0.533 57.030 56.400 0.161 0.000 0.915 79 E CB 0.612 30.371 29.700 0.099 0.000 0.951 79 E HN 0.341 nan 8.360 nan 0.000 0.449 80 R N 2.831 123.461 120.500 0.217 0.000 2.716 80 R HA 0.411 4.745 4.340 -0.011 0.000 0.271 80 R C -1.523 174.886 176.300 0.182 0.000 1.028 80 R CA -0.660 55.535 56.100 0.158 0.000 0.883 80 R CB 1.247 31.575 30.300 0.046 0.000 1.250 80 R HN 0.446 nan 8.270 nan 0.000 0.465 81 I N 3.648 124.314 120.570 0.160 0.000 2.378 81 I HA 0.399 4.562 4.170 -0.011 0.000 0.291 81 I C -0.359 175.802 176.117 0.072 0.000 0.992 81 I CA -0.679 60.699 61.300 0.130 0.000 1.154 81 I CB 1.758 39.896 38.000 0.229 0.000 1.315 81 I HN 0.373 nan 8.210 nan 0.000 0.448 82 I N 7.383 127.923 120.570 -0.051 0.000 2.389 82 I HA 0.448 4.611 4.170 -0.011 0.000 0.288 82 I C -0.684 175.451 176.117 0.030 0.000 0.999 82 I CA -0.500 60.730 61.300 -0.117 0.000 1.129 82 I CB 1.400 39.078 38.000 -0.537 0.000 1.288 82 I HN 0.314 nan 8.210 nan 0.000 0.444 83 L N 5.445 126.782 121.223 0.190 0.000 2.362 83 L HA 0.481 4.814 4.340 -0.011 0.000 0.271 83 L C 0.374 177.340 176.870 0.160 0.000 1.002 83 L CA -0.821 54.118 54.840 0.165 0.000 0.818 83 L CB 1.535 43.708 42.059 0.190 0.000 1.298 83 L HN 0.641 nan 8.230 nan 0.000 0.420 84 N N 0.335 119.097 118.700 0.103 0.000 2.716 84 N HA -0.148 4.585 4.740 -0.011 0.000 0.250 84 N C -2.396 173.178 175.510 0.107 0.000 1.033 84 N CA -0.316 52.786 53.050 0.086 0.000 0.727 84 N CB -1.145 37.387 38.487 0.076 0.000 0.950 84 N HN 0.465 nan 8.380 nan 0.000 0.541 85 P HA 0.119 nan 4.420 nan 0.000 0.269 85 P C -0.384 176.957 177.300 0.067 0.000 1.215 85 P CA 0.197 63.351 63.100 0.090 0.000 0.780 85 P CB 1.309 32.978 31.700 -0.051 0.000 0.898 86 V N 4.307 124.277 119.914 0.092 0.000 2.567 86 V HA 0.352 4.465 4.120 -0.011 0.000 0.298 86 V C 0.283 176.420 176.094 0.070 0.000 1.047 86 V CA -0.455 61.885 62.300 0.067 0.000 0.880 86 V CB 1.576 33.441 31.823 0.070 0.000 1.009 86 V HN 0.424 nan 8.190 nan 0.000 0.429 87 I N 3.455 124.049 120.570 0.041 0.000 2.460 87 I HA 0.656 4.819 4.170 -0.011 0.000 0.298 87 I C -0.093 176.042 176.117 0.030 0.000 0.989 87 I CA -0.246 61.077 61.300 0.039 0.000 1.173 87 I CB 2.379 40.390 38.000 0.019 0.000 1.338 87 I HN 0.510 nan 8.210 nan 0.000 0.456 88 T N 5.840 120.415 114.554 0.034 0.000 2.928 88 T HA 0.355 4.698 4.350 -0.011 0.000 0.296 88 T C -2.631 172.081 174.700 0.019 0.000 1.000 88 T CA -1.166 60.948 62.100 0.024 0.000 0.989 88 T CB 1.968 70.853 68.868 0.029 0.000 1.005 88 T HN 0.356 nan 8.240 nan 0.000 0.442 89 P HA 0.254 nan 4.420 nan 0.000 0.271 89 P C -0.063 177.241 177.300 0.007 0.000 1.218 89 P CA -0.309 62.792 63.100 0.002 0.000 0.780 89 P CB 1.210 32.906 31.700 -0.008 0.000 0.901 90 L N 0.456 121.683 121.223 0.007 0.000 2.766 90 L HA 0.237 4.570 4.340 -0.011 0.000 0.242 90 L C 1.156 178.029 176.870 0.006 0.000 1.136 90 L CA 0.406 55.252 54.840 0.010 0.000 0.933 90 L CB 0.492 42.561 42.059 0.016 0.000 1.241 90 L HN 0.487 nan 8.230 nan 0.000 0.522 91 T N -1.931 112.623 114.554 0.001 0.000 2.802 91 T HA 0.260 4.603 4.350 -0.011 0.000 0.311 91 T C -0.144 174.553 174.700 -0.005 0.000 1.405 91 T CA -0.520 61.579 62.100 -0.001 0.000 1.016 91 T CB 1.643 70.511 68.868 -0.001 0.000 1.352 91 T HN -0.243 nan 8.240 nan 0.000 0.498 92 K N 0.843 121.240 120.400 -0.004 0.000 2.352 92 K HA 0.214 4.527 4.320 -0.011 0.000 0.194 92 K C -0.080 176.516 176.600 -0.007 0.000 1.038 92 K CA 0.087 56.370 56.287 -0.006 0.000 1.023 92 K CB -0.066 32.432 32.500 -0.004 0.000 0.840 92 K HN 0.563 nan 8.250 nan 0.000 0.519 93 D N 1.538 121.936 120.400 -0.003 0.000 2.506 93 D HA -0.012 4.622 4.640 -0.011 0.000 0.234 93 D C -0.075 176.220 176.300 -0.008 0.000 1.143 93 D CA 0.914 54.913 54.000 -0.001 0.000 0.871 93 D CB 0.774 41.575 40.800 0.002 0.000 1.190 93 D HN -0.174 nan 8.370 nan 0.000 0.459 94 T N 0.654 115.206 114.554 -0.003 0.000 2.900 94 T HA 0.422 4.765 4.350 -0.011 0.000 0.295 94 T C -0.914 173.787 174.700 0.003 0.000 1.044 94 T CA -0.572 61.520 62.100 -0.013 0.000 0.995 94 T CB 0.906 69.760 68.868 -0.022 0.000 1.072 94 T HN 0.087 nan 8.240 nan 0.000 0.473 95 S N 2.114 117.810 115.700 -0.007 0.000 2.542 95 S HA 0.502 4.966 4.470 -0.011 0.000 0.245 95 S C 0.577 175.188 174.600 0.017 0.000 1.325 95 S CA -0.828 57.390 58.200 0.030 0.000 1.176 95 S CB 1.005 64.227 63.200 0.036 0.000 1.045 95 S HN 0.993 nan 8.310 nan 0.000 0.481 96 G N 1.636 110.441 108.800 0.009 0.000 2.562 96 G HA2 0.393 4.347 3.960 -0.011 0.000 0.233 96 G HA3 0.393 4.347 3.960 -0.011 0.000 0.233 96 G C -0.830 174.066 174.900 -0.006 0.000 1.266 96 G CA 0.311 45.281 45.100 -0.216 0.000 0.852 96 G HN 0.523 nan 8.290 nan 0.000 0.581 97 F N 0.279 119.979 119.950 -0.416 0.000 2.650 97 F HA 0.464 4.983 4.527 -0.013 0.000 0.310 97 F C -1.557 174.174 175.800 -0.116 0.000 1.112 97 F CA -1.610 56.339 58.000 -0.084 0.000 0.986 97 F CB 1.338 40.309 39.000 -0.047 0.000 1.285 97 F HN 0.488 nan 8.300 nan 0.000 0.440 98 W N 5.402 126.380 121.300 -0.537 0.000 2.247 98 W HA 0.356 5.013 4.660 -0.004 0.000 0.394 98 W C 0.048 176.496 176.519 -0.118 0.000 0.939 98 W CA -0.178 57.051 57.345 -0.195 0.000 1.548 98 W CB 0.217 29.590 29.460 -0.145 0.000 1.610 98 W HN 0.369 nan 8.180 nan 0.000 0.336 99 E N 1.094 121.401 120.200 0.179 0.000 2.390 99 E HA 0.438 4.782 4.350 -0.011 0.000 0.261 99 E C 0.702 177.193 176.600 -0.181 0.000 1.076 99 E CA -0.036 56.399 56.400 0.058 0.000 0.905 99 E CB 0.985 30.577 29.700 -0.179 0.000 0.984 99 E HN 0.479 nan 8.360 nan 0.000 0.427 100 G N -0.137 108.638 108.800 -0.042 0.000 3.015 100 G HA2 0.555 4.509 3.960 -0.011 0.000 0.281 100 G HA3 0.555 4.509 3.960 -0.011 0.000 0.281 100 G C -1.587 173.376 174.900 0.105 0.000 1.386 100 G CA -0.401 44.754 45.100 0.092 0.000 0.959 100 G HN 0.629 nan 8.290 nan 0.000 0.522 101 C N 0.090 119.592 119.300 0.337 0.000 3.113 101 C HA 0.415 4.869 4.460 -0.011 0.000 0.376 101 C C 1.275 176.468 174.990 0.338 0.000 1.077 101 C CA -0.636 58.651 59.018 0.449 0.000 1.253 101 C CB 0.192 28.339 27.740 0.678 0.000 1.637 101 C HN 0.740 nan 8.230 nan 0.000 0.535 102 L N 3.060 124.448 121.223 0.275 0.000 2.362 102 L HA -0.000 4.333 4.340 -0.011 0.000 0.219 102 L C 2.120 179.089 176.870 0.165 0.000 1.134 102 L CA 1.253 56.200 54.840 0.179 0.000 0.807 102 L CB -0.178 41.955 42.059 0.124 0.000 0.927 102 L HN 0.790 nan 8.230 nan 0.000 0.447 103 S N -1.137 114.691 115.700 0.213 0.000 2.575 103 S HA 0.107 4.571 4.470 -0.011 0.000 0.215 103 S C 0.702 175.406 174.600 0.174 0.000 0.966 103 S CA 0.060 58.360 58.200 0.168 0.000 0.911 103 S CB 0.461 63.766 63.200 0.175 0.000 0.780 103 S HN 0.100 nan 8.310 nan 0.000 0.514 104 V N 3.736 123.786 119.914 0.227 0.000 2.468 104 V HA 0.255 4.369 4.120 -0.011 0.000 0.256 104 V C -2.532 173.684 176.094 0.202 0.000 0.998 104 V CA -1.880 60.550 62.300 0.218 0.000 1.114 104 V CB 0.405 32.414 31.823 0.310 0.000 1.378 104 V HN 0.162 nan 8.190 nan 0.000 0.573 105 P HA 0.126 nan 4.420 nan 0.000 0.267 105 P C 1.068 178.431 177.300 0.106 0.000 1.200 105 P CA 1.593 64.764 63.100 0.118 0.000 0.772 105 P CB 1.144 32.903 31.700 0.097 0.000 0.855 106 G N 1.305 110.164 108.800 0.098 0.000 2.184 106 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.264 106 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.264 106 G C 0.137 175.065 174.900 0.046 0.000 0.975 106 G CA 0.423 45.595 45.100 0.120 0.000 0.642 106 G HN 0.531 nan 8.290 nan 0.000 0.536 107 M N -1.582 118.019 119.600 0.003 0.000 2.727 107 M HA 0.822 5.296 4.480 -0.011 0.000 0.300 107 M C 0.034 176.439 176.300 0.175 0.000 1.246 107 M CA -0.950 54.310 55.300 -0.067 0.000 0.835 107 M CB 2.491 34.939 32.600 -0.253 0.000 1.755 107 M HN 0.085 nan 8.290 nan 0.000 0.473 108 R N -0.654 120.001 120.500 0.258 0.000 2.604 108 R HA 0.703 5.036 4.340 -0.011 0.000 0.270 108 R C -1.420 175.340 176.300 0.767 0.000 1.052 108 R CA -0.304 56.059 56.100 0.439 0.000 0.902 108 R CB 2.446 32.936 30.300 0.317 0.000 1.233 108 R HN 0.914 nan 8.270 nan 0.000 0.455 109 G N 1.326 110.571 108.800 0.742 0.000 2.667 109 G HA2 0.319 4.273 3.960 -0.011 0.000 0.298 109 G HA3 0.319 4.273 3.960 -0.011 0.000 0.298 109 G C -2.027 172.907 174.900 0.056 0.000 1.377 109 G CA -0.467 45.011 45.100 0.631 0.000 0.964 109 G HN 0.439 nan 8.290 nan 0.000 0.493 110 Y N 1.627 121.527 120.300 -0.667 0.000 2.402 110 Y HA 0.497 5.038 4.550 -0.015 0.000 0.333 110 Y C -0.186 175.500 175.900 -0.358 0.000 1.076 110 Y CA 0.029 57.585 58.100 -0.907 0.000 1.299 110 Y CB 1.014 38.760 38.460 -1.190 0.000 1.197 110 Y HN 0.298 nan 8.280 nan 0.000 0.517 111 V N 6.198 125.666 119.914 -0.742 0.000 2.733 111 V HA 0.299 4.413 4.120 -0.011 0.000 0.306 111 V C -1.088 174.678 176.094 -0.547 0.000 1.084 111 V CA -1.209 60.820 62.300 -0.452 0.000 0.905 111 V CB 2.110 33.833 31.823 -0.167 0.000 1.010 111 V HN 0.670 nan 8.190 nan 0.000 0.424 112 E N 3.955 123.932 120.200 -0.371 0.000 2.114 112 E HA 0.587 4.931 4.350 -0.011 0.000 0.266 112 E C -0.750 175.762 176.600 -0.147 0.000 0.896 112 E CA -0.576 55.670 56.400 -0.257 0.000 0.750 112 E CB 1.821 31.419 29.700 -0.170 0.000 1.121 112 E HN 0.506 nan 8.360 nan 0.000 0.413 113 R N 3.070 123.495 120.500 -0.124 0.000 2.832 113 R HA 0.445 4.779 4.340 -0.011 0.000 0.271 113 R C -2.558 173.699 176.300 -0.072 0.000 0.996 113 R CA -2.384 53.660 56.100 -0.093 0.000 0.977 113 R CB 1.115 31.356 30.300 -0.099 0.000 1.168 113 R HN 0.253 nan 8.270 nan 0.000 0.482 114 P HA -0.036 nan 4.420 nan 0.000 0.265 114 P C -0.359 176.912 177.300 -0.048 0.000 1.193 114 P CA 0.149 63.224 63.100 -0.041 0.000 0.765 114 P CB 0.480 32.161 31.700 -0.031 0.000 0.823 115 N N 1.511 120.188 118.700 -0.037 0.000 2.383 115 N HA -0.044 4.689 4.740 -0.011 0.000 0.192 115 N C -0.042 175.444 175.510 -0.038 0.000 1.141 115 N CA 0.295 53.319 53.050 -0.042 0.000 0.851 115 N CB 0.112 38.585 38.487 -0.024 0.000 0.976 115 N HN 0.431 nan 8.380 nan 0.000 0.465 116 Q N 0.426 120.209 119.800 -0.028 0.000 2.263 116 Q HA 0.463 4.796 4.340 -0.011 0.000 0.262 116 Q C -1.567 174.429 176.000 -0.006 0.000 0.984 116 Q CA -0.782 55.012 55.803 -0.016 0.000 0.813 116 Q CB 1.482 30.218 28.738 -0.004 0.000 1.299 116 Q HN 0.403 nan 8.270 nan 0.000 0.428 117 I N -0.743 119.830 120.570 0.004 0.000 3.174 117 I HA 0.708 4.872 4.170 -0.011 0.000 0.313 117 I C -1.404 174.746 176.117 0.055 0.000 1.155 117 I CA -1.320 59.993 61.300 0.022 0.000 0.977 117 I CB 2.460 40.469 38.000 0.016 0.000 1.248 117 I HN 0.528 nan 8.210 nan 0.000 0.453 118 R N 3.375 123.915 120.500 0.068 0.000 2.437 118 R HA 0.710 5.043 4.340 -0.011 0.000 0.310 118 R C -1.550 174.829 176.300 0.132 0.000 0.955 118 R CA -0.719 55.443 56.100 0.103 0.000 0.851 118 R CB 1.827 32.176 30.300 0.082 0.000 1.161 118 R HN 0.921 nan 8.270 nan 0.000 0.446 119 M N 3.630 123.360 119.600 0.217 0.000 2.395 119 M HA 0.332 4.805 4.480 -0.011 0.000 0.307 119 M C -1.595 174.980 176.300 0.458 0.000 1.091 119 M CA -0.466 54.996 55.300 0.270 0.000 0.919 119 M CB 2.305 35.012 32.600 0.178 0.000 1.662 119 M HN 0.588 nan 8.290 nan 0.000 0.440 120 Q N 4.734 124.755 119.800 0.368 0.000 2.331 120 Q HA 0.631 4.964 4.340 -0.011 0.000 0.267 120 Q C -1.671 174.586 176.000 0.429 0.000 1.006 120 Q CA -0.551 55.434 55.803 0.303 0.000 0.818 120 Q CB 1.827 30.647 28.738 0.137 0.000 1.276 120 Q HN 0.796 nan 8.270 nan 0.000 0.450 121 W N 1.750 123.105 121.300 0.091 0.000 2.940 121 W HA 0.727 5.381 4.660 -0.011 0.000 0.394 121 W C -1.897 174.728 176.519 0.176 0.000 1.155 121 W CA -1.186 56.208 57.345 0.082 0.000 1.165 121 W CB 1.235 30.697 29.460 0.003 0.000 1.492 121 W HN 0.519 nan 8.180 nan 0.000 0.593 122 M N 2.990 122.778 119.600 0.313 0.000 2.518 122 M HA 0.347 4.821 4.480 -0.011 0.000 0.300 122 M C -1.329 175.198 176.300 0.378 0.000 1.175 122 M CA -0.576 54.845 55.300 0.201 0.000 0.890 122 M CB 1.952 34.612 32.600 0.101 0.000 1.710 122 M HN 0.655 nan 8.290 nan 0.000 0.453 123 D N 2.045 122.664 120.400 0.365 0.000 2.549 123 D HA 0.194 4.827 4.640 -0.011 0.000 0.270 123 D C 0.629 177.079 176.300 0.249 0.000 1.181 123 D CA -0.275 53.946 54.000 0.368 0.000 1.070 123 D CB 0.257 41.330 40.800 0.455 0.000 1.154 123 D HN 0.656 nan 8.370 nan 0.000 0.602 124 E N 0.079 120.436 120.200 0.262 0.000 2.268 124 E HA -0.200 4.143 4.350 -0.011 0.000 0.195 124 E C 1.133 177.825 176.600 0.153 0.000 0.995 124 E CA 1.026 57.582 56.400 0.259 0.000 0.836 124 E CB -0.210 29.685 29.700 0.325 0.000 0.763 124 E HN 0.258 nan 8.360 nan 0.000 0.491 125 K N 0.042 120.526 120.400 0.140 0.000 2.296 125 K HA 0.104 4.418 4.320 -0.011 0.000 0.200 125 K C 1.238 177.858 176.600 0.034 0.000 1.048 125 K CA 1.126 57.463 56.287 0.083 0.000 0.966 125 K CB 0.009 32.562 32.500 0.089 0.000 0.754 125 K HN 0.387 nan 8.250 nan 0.000 0.466 126 G N 0.092 108.914 108.800 0.036 0.000 2.168 126 G HA2 -0.195 3.759 3.960 -0.011 0.000 0.197 126 G HA3 -0.195 3.759 3.960 -0.011 0.000 0.197 126 G C -0.570 174.295 174.900 -0.057 0.000 0.997 126 G CA -0.397 44.693 45.100 -0.016 0.000 0.658 126 G HN 0.196 nan 8.290 nan 0.000 0.513 127 N N 1.418 120.081 118.700 -0.061 0.000 2.488 127 N HA 0.352 5.085 4.740 -0.011 0.000 0.274 127 N C 0.043 175.297 175.510 -0.426 0.000 1.111 127 N CA 0.078 52.971 53.050 -0.260 0.000 0.974 127 N CB 0.883 39.173 38.487 -0.327 0.000 1.089 127 N HN 0.247 nan 8.380 nan 0.000 0.465 128 Q N 1.569 121.051 119.800 -0.530 0.000 2.261 128 Q HA 0.432 4.766 4.340 -0.011 0.000 0.252 128 Q C -0.662 174.798 176.000 -0.900 0.000 0.915 128 Q CA -0.010 55.487 55.803 -0.509 0.000 0.915 128 Q CB 0.825 29.379 28.738 -0.307 0.000 1.204 128 Q HN 0.419 nan 8.270 nan 0.000 0.421 129 F N 0.503 120.031 119.950 -0.704 0.000 2.577 129 F HA 0.325 4.846 4.527 -0.011 0.000 0.318 129 F C 0.128 175.517 175.800 -0.685 0.000 1.065 129 F CA -0.895 56.539 58.000 -0.943 0.000 0.929 129 F CB 1.944 39.715 39.000 -2.047 0.000 1.237 129 F HN 0.322 nan 8.300 nan 0.000 0.468 130 D N 1.655 121.930 120.400 -0.210 0.000 2.752 130 D HA 0.152 4.786 4.640 -0.011 0.000 0.242 130 D C -1.128 175.225 176.300 0.088 0.000 1.295 130 D CA -0.189 53.806 54.000 -0.009 0.000 0.846 130 D CB 0.326 41.110 40.800 -0.026 0.000 1.454 130 D HN 0.401 nan 8.370 nan 0.000 0.535 131 E N 0.018 120.359 120.200 0.235 0.000 2.299 131 E HA 0.486 4.829 4.350 -0.011 0.000 0.260 131 E C 0.204 176.949 176.600 0.241 0.000 0.944 131 E CA -0.742 55.802 56.400 0.240 0.000 0.815 131 E CB 1.179 31.068 29.700 0.315 0.000 1.252 131 E HN 0.345 nan 8.360 nan 0.000 0.418 132 T N -1.284 113.367 114.554 0.162 0.000 2.875 132 T HA 0.630 4.973 4.350 -0.011 0.000 0.284 132 T C 0.147 174.915 174.700 0.113 0.000 0.995 132 T CA -0.737 61.436 62.100 0.122 0.000 1.060 132 T CB 0.321 69.235 68.868 0.077 0.000 0.967 132 T HN 0.231 nan 8.240 nan 0.000 0.476 133 I N 3.140 123.760 120.570 0.082 0.000 2.646 133 I HA 0.627 4.790 4.170 -0.011 0.000 0.299 133 I C -0.497 175.604 176.117 -0.027 0.000 1.036 133 I CA -0.728 60.588 61.300 0.026 0.000 1.074 133 I CB 1.837 39.848 38.000 0.019 0.000 1.258 133 I HN 0.997 nan 8.210 nan 0.000 0.430 134 D N 1.640 122.001 120.400 -0.065 0.000 2.752 134 D HA 0.691 5.324 4.640 -0.011 0.000 0.313 134 D C 0.202 176.442 176.300 -0.100 0.000 1.225 134 D CA -0.078 53.881 54.000 -0.069 0.000 0.976 134 D CB 1.059 41.842 40.800 -0.030 0.000 1.443 134 D HN 0.851 nan 8.370 nan 0.000 0.515 135 G N -0.658 108.099 108.800 -0.072 0.000 2.575 135 G HA2 -0.365 3.589 3.960 -0.011 0.000 0.267 135 G HA3 -0.365 3.589 3.960 -0.011 0.000 0.267 135 G C 0.526 175.369 174.900 -0.096 0.000 1.264 135 G CA 0.545 45.613 45.100 -0.053 0.000 0.935 135 G HN 0.811 nan 8.290 nan 0.000 0.568 136 Y N 1.508 121.676 120.300 -0.221 0.000 2.165 136 Y HA -0.084 4.459 4.550 -0.011 0.000 0.286 136 Y C 2.954 178.609 175.900 -0.408 0.000 1.155 136 Y CA 2.834 60.736 58.100 -0.329 0.000 1.164 136 Y CB -0.379 37.909 38.460 -0.288 0.000 0.978 136 Y HN 0.557 nan 8.280 nan 0.000 0.513 137 K N -0.444 119.665 120.400 -0.485 0.000 2.097 137 K HA -0.146 4.167 4.320 -0.011 0.000 0.206 137 K C 2.295 178.361 176.600 -0.889 0.000 1.049 137 K CA 1.050 56.848 56.287 -0.814 0.000 0.933 137 K CB -0.338 31.741 32.500 -0.702 0.000 0.717 137 K HN 0.390 nan 8.250 nan 0.000 0.442 138 A N 0.974 123.485 122.820 -0.514 0.000 1.969 138 A HA -0.121 4.193 4.320 -0.011 0.000 0.218 138 A C 2.004 179.400 177.584 -0.314 0.000 1.169 138 A CA 1.172 53.010 52.037 -0.331 0.000 0.635 138 A CB -0.444 18.444 19.000 -0.187 0.000 0.810 138 A HN 0.186 nan 8.150 nan 0.000 0.445 139 I N -0.752 119.572 120.570 -0.410 0.000 2.286 139 I HA -0.164 3.999 4.170 -0.011 0.000 0.245 139 I C 2.297 178.148 176.117 -0.444 0.000 1.104 139 I CA 0.825 61.885 61.300 -0.400 0.000 1.397 139 I CB -0.267 37.434 38.000 -0.498 0.000 1.072 139 I HN 0.136 nan 8.210 nan 0.000 0.417 140 V N 0.451 119.966 119.914 -0.666 0.000 2.295 140 V HA -0.314 3.799 4.120 -0.011 0.000 0.246 140 V C 2.227 178.231 176.094 -0.151 0.000 1.049 140 V CA 1.960 63.932 62.300 -0.545 0.000 1.024 140 V CB -0.793 30.608 31.823 -0.703 0.000 0.648 140 V HN 0.378 nan 8.190 nan 0.000 0.447 141 Y N -0.106 120.017 120.300 -0.296 0.000 2.224 141 Y HA -0.287 4.256 4.550 -0.012 0.000 0.289 141 Y C 2.831 178.641 175.900 -0.150 0.000 1.146 141 Y CA 1.195 59.157 58.100 -0.231 0.000 1.182 141 Y CB -0.126 38.171 38.460 -0.271 0.000 0.983 141 Y HN 0.309 nan 8.280 nan 0.000 0.524 142 Q N -0.688 119.124 119.800 0.020 0.000 2.079 142 Q HA -0.243 4.091 4.340 -0.011 0.000 0.200 142 Q C 1.984 177.984 176.000 -0.000 0.000 0.974 142 Q CA 1.715 57.511 55.803 -0.012 0.000 0.840 142 Q CB -0.264 28.445 28.738 -0.049 0.000 0.898 142 Q HN 0.596 nan 8.270 nan 0.000 0.430 143 H N 0.353 119.351 119.070 -0.120 0.000 2.319 143 H HA -0.134 4.416 4.556 -0.010 0.000 0.299 143 H C 1.806 177.076 175.328 -0.096 0.000 1.092 143 H CA 1.515 57.484 56.048 -0.133 0.000 1.302 143 H CB 0.384 30.051 29.762 -0.159 0.000 1.373 143 H HN 0.106 nan 8.280 nan 0.000 0.497 144 E N 0.121 120.462 120.200 0.234 0.000 2.077 144 E HA -0.155 4.188 4.350 -0.011 0.000 0.193 144 E C 2.641 179.307 176.600 0.110 0.000 0.989 144 E CA 1.120 57.653 56.400 0.221 0.000 0.800 144 E CB -0.780 28.976 29.700 0.094 0.000 0.746 144 E HN 0.542 nan 8.360 nan 0.000 0.452 145 C N 1.262 120.577 119.300 0.025 0.000 2.440 145 C HA -0.091 4.362 4.460 -0.011 0.000 0.278 145 C C 2.227 177.213 174.990 -0.007 0.000 1.295 145 C CA 0.308 59.325 59.018 -0.001 0.000 1.738 145 C CB -0.766 26.960 27.740 -0.024 0.000 1.987 145 C HN 0.384 nan 8.230 nan 0.000 0.492 146 D N -0.039 120.326 120.400 -0.058 0.000 2.158 146 D HA -0.146 4.488 4.640 -0.011 0.000 0.197 146 D C 1.939 178.189 176.300 -0.085 0.000 0.995 146 D CA 1.284 55.216 54.000 -0.113 0.000 0.846 146 D CB -0.541 40.127 40.800 -0.220 0.000 0.941 146 D HN 0.567 nan 8.370 nan 0.000 0.456 147 H N 0.125 119.153 119.070 -0.070 0.000 2.387 147 H HA -0.039 4.512 4.556 -0.009 0.000 0.299 147 H C 2.225 177.532 175.328 -0.034 0.000 1.099 147 H CA 0.682 56.699 56.048 -0.051 0.000 1.315 147 H CB -0.295 29.454 29.762 -0.022 0.000 1.380 147 H HN 0.224 nan 8.280 nan 0.000 0.513 148 L N 0.224 121.507 121.223 0.101 0.000 2.456 148 L HA -0.122 4.212 4.340 -0.011 0.000 0.224 148 L C 1.198 178.084 176.870 0.027 0.000 1.148 148 L CA 0.927 55.796 54.840 0.048 0.000 0.825 148 L CB -0.145 41.931 42.059 0.029 0.000 0.937 148 L HN 0.219 nan 8.230 nan 0.000 0.450 149 Q N -0.495 119.315 119.800 0.016 0.000 2.175 149 Q HA 0.207 4.541 4.340 -0.011 0.000 0.225 149 Q C 1.044 177.040 176.000 -0.007 0.000 0.837 149 Q CA 0.288 56.090 55.803 -0.001 0.000 1.032 149 Q CB 1.079 29.808 28.738 -0.015 0.000 1.137 149 Q HN 0.444 nan 8.270 nan 0.000 0.483 150 G N 1.372 110.179 108.800 0.011 0.000 2.179 150 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.257 150 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.257 150 G C 0.067 174.952 174.900 -0.025 0.000 1.010 150 G CA 0.167 45.272 45.100 0.008 0.000 0.736 150 G HN 0.377 nan 8.290 nan 0.000 0.513 151 I N 0.353 120.887 120.570 -0.060 0.000 2.412 151 I HA 0.556 4.720 4.170 -0.011 0.000 0.296 151 I C 0.608 176.587 176.117 -0.229 0.000 0.987 151 I CA -0.935 60.290 61.300 -0.125 0.000 1.180 151 I CB 1.494 39.418 38.000 -0.127 0.000 1.340 151 I HN -0.077 nan 8.210 nan 0.000 0.455 152 L N 4.854 125.937 121.223 -0.234 0.000 2.333 152 L HA 0.299 4.632 4.340 -0.011 0.000 0.269 152 L C 0.709 177.394 176.870 -0.308 0.000 1.010 152 L CA -0.835 53.818 54.840 -0.312 0.000 0.818 152 L CB 1.518 43.449 42.059 -0.214 0.000 1.306 152 L HN 0.644 nan 8.230 nan 0.000 0.430 153 Y N 1.370 121.455 120.300 -0.357 0.000 2.315 153 Y HA -0.154 4.390 4.550 -0.011 0.000 0.288 153 Y C 1.779 177.548 175.900 -0.220 0.000 1.154 153 Y CA 1.355 59.302 58.100 -0.255 0.000 1.229 153 Y CB -0.948 37.425 38.460 -0.144 0.000 0.980 153 Y HN 0.344 nan 8.280 nan 0.000 0.540 154 V N -1.498 117.868 119.914 -0.912 0.000 2.720 154 V HA -0.188 3.925 4.120 -0.011 0.000 0.256 154 V C 1.329 177.156 176.094 -0.446 0.000 1.082 154 V CA 1.997 63.809 62.300 -0.812 0.000 1.101 154 V CB -0.617 30.763 31.823 -0.739 0.000 0.693 154 V HN 0.312 nan 8.190 nan 0.000 0.479 155 D N 0.875 121.085 120.400 -0.318 0.000 2.347 155 D HA 0.014 4.647 4.640 -0.011 0.000 0.215 155 D C 2.039 178.235 176.300 -0.174 0.000 0.976 155 D CA 0.894 54.768 54.000 -0.211 0.000 0.884 155 D CB -0.078 40.621 40.800 -0.169 0.000 0.915 155 D HN 0.546 nan 8.370 nan 0.000 0.526 156 R N -0.205 120.190 120.500 -0.176 0.000 2.508 156 R HA 0.266 4.599 4.340 -0.011 0.000 0.300 156 R C 0.254 176.475 176.300 -0.130 0.000 0.970 156 R CA -0.323 55.700 56.100 -0.129 0.000 1.102 156 R CB 0.757 30.995 30.300 -0.103 0.000 1.246 156 R HN 0.051 nan 8.270 nan 0.000 0.539 157 L N 2.237 123.352 121.223 -0.179 0.000 2.640 157 L HA -0.110 4.223 4.340 -0.011 0.000 0.280 157 L C 1.838 178.640 176.870 -0.113 0.000 1.229 157 L CA 0.489 55.223 54.840 -0.177 0.000 0.919 157 L CB 0.378 42.255 42.059 -0.304 0.000 1.168 157 L HN 0.154 nan 8.230 nan 0.000 0.496 158 K N 1.812 122.167 120.400 -0.075 0.000 2.057 158 K HA -0.129 4.184 4.320 -0.011 0.000 0.206 158 K C 0.284 176.882 176.600 -0.004 0.000 1.050 158 K CA 1.334 57.611 56.287 -0.017 0.000 0.935 158 K CB 0.277 32.827 32.500 0.084 0.000 0.715 158 K HN 0.660 nan 8.250 nan 0.000 0.439 159 D N -0.857 119.543 120.400 0.000 0.000 2.764 159 D HA 0.011 4.644 4.640 -0.011 0.000 0.227 159 D C 0.306 176.628 176.300 0.036 0.000 1.347 159 D CA -0.162 53.847 54.000 0.015 0.000 0.953 159 D CB 1.776 42.593 40.800 0.028 0.000 1.476 159 D HN 0.172 nan 8.370 nan 0.000 0.585 160 T N 1.105 115.680 114.554 0.035 0.000 2.918 160 T HA -0.158 4.185 4.350 -0.011 0.000 0.271 160 T C 1.401 176.221 174.700 0.200 0.000 1.104 160 T CA 0.973 63.133 62.100 0.100 0.000 1.114 160 T CB 0.004 68.923 68.868 0.085 0.000 0.855 160 T HN 0.364 nan 8.240 nan 0.000 0.518 161 K N 0.587 121.074 120.400 0.145 0.000 2.217 161 K HA 0.187 4.501 4.320 -0.011 0.000 0.202 161 K C 0.812 177.547 176.600 0.225 0.000 1.051 161 K CA 0.531 56.912 56.287 0.158 0.000 0.952 161 K CB -0.099 32.464 32.500 0.104 0.000 0.736 161 K HN 0.416 nan 8.250 nan 0.000 0.453 162 L N 1.868 123.222 121.223 0.219 0.000 2.719 162 L HA 0.273 4.607 4.340 -0.011 0.000 0.236 162 L C -0.792 176.328 176.870 0.417 0.000 1.285 162 L CA -0.538 54.479 54.840 0.295 0.000 1.222 162 L CB -0.240 41.795 42.059 -0.040 0.000 1.493 162 L HN -0.026 nan 8.230 nan 0.000 0.415 163 F N 0.211 120.356 119.950 0.324 0.000 2.650 163 F HA 0.791 5.315 4.527 -0.005 0.000 0.310 163 F C -0.129 175.808 175.800 0.228 0.000 1.112 163 F CA -0.634 57.540 58.000 0.289 0.000 0.986 163 F CB 1.817 40.897 39.000 0.134 0.000 1.285 163 F HN 0.119 nan 8.300 nan 0.000 0.440 164 G N 2.569 111.204 108.800 -0.275 0.000 2.321 164 G HA2 0.377 4.331 3.960 -0.011 0.000 0.296 164 G HA3 0.377 4.331 3.960 -0.011 0.000 0.296 164 G C -2.122 172.547 174.900 -0.384 0.000 1.287 164 G CA -0.903 43.988 45.100 -0.349 0.000 0.846 164 G HN 0.459 nan 8.290 nan 0.000 0.508 165 F N 1.164 121.029 119.950 -0.142 0.000 2.389 165 F HA 0.327 4.848 4.527 -0.009 0.000 0.337 165 F C 1.852 177.609 175.800 -0.071 0.000 1.112 165 F CA -0.149 57.796 58.000 -0.092 0.000 1.192 165 F CB 1.065 40.016 39.000 -0.082 0.000 1.185 165 F HN 0.566 nan 8.300 nan 0.000 0.552 166 N N 1.358 120.120 118.700 0.103 0.000 2.000 166 N HA -0.281 4.453 4.740 -0.011 0.000 0.198 166 N C 2.125 177.631 175.510 -0.007 0.000 1.057 166 N CA 1.567 54.628 53.050 0.018 0.000 0.858 166 N CB -0.327 38.163 38.487 0.005 0.000 1.057 166 N HN 0.786 nan 8.380 nan 0.000 0.423 167 E N 0.827 121.036 120.200 0.016 0.000 2.048 167 E HA -0.280 4.064 4.350 -0.011 0.000 0.202 167 E C 2.017 178.599 176.600 -0.030 0.000 1.021 167 E CA 2.150 58.539 56.400 -0.017 0.000 0.825 167 E CB -1.728 27.962 29.700 -0.016 0.000 0.756 167 E HN 0.495 nan 8.360 nan 0.000 0.454 168 T N -0.646 113.905 114.554 -0.006 0.000 2.867 168 T HA -0.026 4.318 4.350 -0.011 0.000 0.268 168 T C 2.145 176.816 174.700 -0.049 0.000 1.057 168 T CA 1.254 63.342 62.100 -0.020 0.000 1.136 168 T CB -0.352 68.519 68.868 0.005 0.000 0.874 168 T HN 0.366 nan 8.240 nan 0.000 0.466 169 L N 1.107 122.289 121.223 -0.068 0.000 2.131 169 L HA 0.015 4.348 4.340 -0.011 0.000 0.210 169 L C 3.113 179.856 176.870 -0.211 0.000 1.092 169 L CA 1.754 56.492 54.840 -0.169 0.000 0.759 169 L CB -1.076 40.833 42.059 -0.250 0.000 0.903 169 L HN 0.546 nan 8.230 nan 0.000 0.435 170 D N -0.750 119.554 120.400 -0.160 0.000 2.362 170 D HA -0.052 4.582 4.640 -0.011 0.000 0.215 170 D C 0.959 177.180 176.300 -0.131 0.000 0.978 170 D CA 1.050 54.960 54.000 -0.150 0.000 0.921 170 D CB -0.114 40.623 40.800 -0.106 0.000 0.895 170 D HN 0.474 nan 8.370 nan 0.000 0.494 171 S N 0.000 115.630 115.700 -0.117 0.000 2.498 171 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 171 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 171 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517