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 1szz_1_E DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT 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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 V N 1.904 121.809 119.914 -0.015 0.000 2.472 2 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 2 V C 0.269 176.331 176.094 -0.054 0.000 1.037 2 V CA -0.616 61.657 62.300 -0.046 0.000 0.908 2 V CB 1.377 33.129 31.823 -0.119 0.000 0.985 2 V HN 0.807 nan 8.190 nan 0.000 0.454 3 R N 2.415 122.887 120.500 -0.047 0.000 2.758 3 R HA 0.503 4.843 4.340 -0.000 0.000 0.265 3 R C -0.369 175.904 176.300 -0.044 0.000 1.016 3 R CA -1.032 55.046 56.100 -0.037 0.000 1.040 3 R CB 1.942 32.230 30.300 -0.021 0.000 1.152 3 R HN 0.594 nan 8.270 nan 0.000 0.503 4 K N 1.619 122.001 120.400 -0.030 0.000 2.270 4 K HA 0.236 4.556 4.320 -0.000 0.000 0.276 4 K C -0.438 176.159 176.600 -0.005 0.000 1.023 4 K CA -0.157 56.117 56.287 -0.022 0.000 0.955 4 K CB 0.565 33.058 32.500 -0.011 0.000 0.975 4 K HN 0.416 nan 8.250 nan 0.000 0.471 5 I N 5.586 126.160 120.570 0.006 0.000 2.359 5 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 5 I C -0.052 176.085 176.117 0.033 0.000 0.987 5 I CA -0.900 60.416 61.300 0.026 0.000 1.225 5 I CB 1.292 39.317 38.000 0.041 0.000 1.366 5 I HN 0.461 nan 8.210 nan 0.000 0.466 6 L N 6.484 127.729 121.223 0.037 0.000 2.416 6 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 6 L C 0.375 177.271 176.870 0.044 0.000 1.161 6 L CA -0.495 54.365 54.840 0.033 0.000 0.845 6 L CB -0.089 41.986 42.059 0.027 0.000 1.119 6 L HN 0.523 nan 8.230 nan 0.000 0.464 7 R N 3.207 123.730 120.500 0.038 0.000 2.536 7 R HA 0.379 4.719 4.340 -0.000 0.000 0.279 7 R C -0.177 176.140 176.300 0.028 0.000 1.001 7 R CA -0.989 55.138 56.100 0.045 0.000 1.027 7 R CB 1.295 31.623 30.300 0.047 0.000 1.096 7 R HN 0.656 nan 8.270 nan 0.000 0.502 8 M N 1.427 121.042 119.600 0.026 0.000 2.284 8 M HA 0.044 4.524 4.480 -0.000 0.000 0.351 8 M C 0.496 176.796 176.300 -0.001 0.000 1.443 8 M CA 1.988 57.286 55.300 -0.004 0.000 1.031 8 M CB 0.126 32.718 32.600 -0.014 0.000 1.893 8 M HN 0.960 nan 8.290 nan 0.000 0.456 9 G N 3.285 112.076 108.800 -0.014 0.000 3.288 9 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.195 9 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.195 9 G C -0.237 174.657 174.900 -0.010 0.000 1.093 9 G CA -0.061 45.034 45.100 -0.009 0.000 0.852 9 G HN 0.724 nan 8.290 nan 0.000 0.453 10 D N 3.011 123.408 120.400 -0.006 0.000 2.450 10 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 10 D C -0.268 176.023 176.300 -0.015 0.000 1.162 10 D CA -0.643 53.354 54.000 -0.005 0.000 0.879 10 D CB 1.852 42.653 40.800 0.001 0.000 1.163 10 D HN 0.219 nan 8.370 nan 0.000 0.472 11 P HA -0.128 nan 4.420 nan 0.000 0.223 11 P C 1.857 179.144 177.300 -0.022 0.000 1.151 11 P CA 0.194 63.282 63.100 -0.021 0.000 0.787 11 P CB 0.417 32.108 31.700 -0.016 0.000 0.788 12 I N 0.157 120.719 120.570 -0.014 0.000 2.248 12 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 12 I C 2.381 178.487 176.117 -0.019 0.000 1.107 12 I CA 1.333 62.626 61.300 -0.011 0.000 1.373 12 I CB -1.307 36.692 38.000 -0.002 0.000 1.055 12 I HN 0.008 nan 8.210 nan 0.000 0.418 13 L N -0.019 121.187 121.223 -0.028 0.000 2.549 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.229 13 L C 2.043 178.864 176.870 -0.080 0.000 1.158 13 L CA 0.637 55.445 54.840 -0.054 0.000 0.842 13 L CB -0.406 41.613 42.059 -0.067 0.000 0.952 13 L HN 0.215 nan 8.230 nan 0.000 0.452 14 R N -0.439 120.025 120.500 -0.061 0.000 2.437 14 R HA 0.221 4.561 4.340 -0.000 0.000 0.257 14 R C 0.282 176.553 176.300 -0.048 0.000 0.927 14 R CA 0.073 56.133 56.100 -0.066 0.000 1.078 14 R CB 0.237 30.501 30.300 -0.060 0.000 1.161 14 R HN 0.266 nan 8.270 nan 0.000 0.529 15 K N 0.933 121.312 120.400 -0.035 0.000 2.098 15 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 15 K C 0.152 176.740 176.600 -0.021 0.000 0.999 15 K CA -0.472 55.801 56.287 -0.024 0.000 0.924 15 K CB 1.343 33.834 32.500 -0.015 0.000 1.028 15 K HN -0.135 nan 8.250 nan 0.000 0.466 16 I N 2.265 122.825 120.570 -0.016 0.000 2.396 16 I HA 0.004 4.174 4.170 -0.000 0.000 0.289 16 I C 0.135 176.250 176.117 -0.003 0.000 1.056 16 I CA -0.038 61.255 61.300 -0.011 0.000 1.365 16 I CB 1.019 39.012 38.000 -0.011 0.000 1.407 16 I HN 0.518 nan 8.210 nan 0.000 0.509 17 S N 6.103 121.804 115.700 0.002 0.000 2.576 17 S HA 0.162 4.632 4.470 -0.000 0.000 0.276 17 S C -0.022 174.584 174.600 0.010 0.000 1.339 17 S CA -0.774 57.432 58.200 0.009 0.000 1.039 17 S CB 0.693 63.902 63.200 0.015 0.000 0.902 17 S HN 0.652 nan 8.310 nan 0.000 0.516 18 E N 1.153 121.361 120.200 0.013 0.000 2.222 18 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 18 E C -3.056 173.554 176.600 0.017 0.000 0.963 18 E CA -2.640 53.767 56.400 0.012 0.000 0.837 18 E CB 0.136 29.841 29.700 0.008 0.000 1.183 18 E HN 0.156 nan 8.360 nan 0.000 0.403 19 P HA -0.111 nan 4.420 nan 0.000 0.269 19 P C -0.850 176.456 177.300 0.011 0.000 1.205 19 P CA 0.034 63.142 63.100 0.014 0.000 0.780 19 P CB 0.404 32.107 31.700 0.006 0.000 0.858 20 V N 1.015 120.933 119.914 0.007 0.000 2.459 20 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 20 V C 0.617 176.680 176.094 -0.052 0.000 1.029 20 V CA -0.512 61.777 62.300 -0.018 0.000 0.874 20 V CB 1.232 33.050 31.823 -0.008 0.000 0.985 20 V HN 0.652 nan 8.190 nan 0.000 0.438 21 T N 0.743 115.253 114.554 -0.073 0.000 2.904 21 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 21 T C 1.217 175.850 174.700 -0.112 0.000 1.018 21 T CA 0.219 62.273 62.100 -0.076 0.000 1.075 21 T CB 1.372 70.203 68.868 -0.062 0.000 0.986 21 T HN 0.910 nan 8.240 nan 0.000 0.523 22 E N 0.873 121.021 120.200 -0.087 0.000 2.463 22 E HA -0.097 4.253 4.350 -0.000 0.000 0.201 22 E C 1.224 177.759 176.600 -0.107 0.000 1.045 22 E CA 1.464 57.808 56.400 -0.093 0.000 0.872 22 E CB -0.837 28.823 29.700 -0.066 0.000 0.797 22 E HN 0.834 nan 8.360 nan 0.000 0.538 23 D N -0.307 120.028 120.400 -0.108 0.000 2.369 23 D HA 0.021 4.661 4.640 -0.000 0.000 0.231 23 D C 1.827 178.040 176.300 -0.144 0.000 0.967 23 D CA 0.727 54.667 54.000 -0.100 0.000 0.905 23 D CB -0.285 40.476 40.800 -0.065 0.000 1.044 23 D HN 0.568 nan 8.370 nan 0.000 0.487 24 E N 0.712 120.807 120.200 -0.175 0.000 2.147 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 24 E C 1.990 178.292 176.600 -0.497 0.000 1.005 24 E CA 1.049 57.312 56.400 -0.230 0.000 0.810 24 E CB -0.411 29.169 29.700 -0.200 0.000 0.736 24 E HN 0.416 nan 8.360 nan 0.000 0.460 25 I N -0.928 119.217 120.570 -0.708 0.000 2.953 25 I HA -0.216 3.954 4.170 -0.000 0.000 0.271 25 I C 1.755 177.679 176.117 -0.322 0.000 1.286 25 I CA 1.447 62.130 61.300 -1.028 0.000 1.449 25 I CB -0.265 37.398 38.000 -0.561 0.000 1.086 25 I HN -0.038 nan 8.210 nan 0.000 0.483 26 Q N 0.646 120.352 119.800 -0.157 0.000 2.378 26 Q HA 0.301 4.641 4.340 -0.000 0.000 0.229 26 Q C 1.223 177.255 176.000 0.053 0.000 0.882 26 Q CA 0.613 56.413 55.803 -0.006 0.000 0.936 26 Q CB 0.242 28.966 28.738 -0.023 0.000 1.092 26 Q HN 0.726 nan 8.270 nan 0.000 0.535 27 T N 0.348 114.927 114.554 0.042 0.000 2.933 27 T HA 0.146 4.496 4.350 -0.000 0.000 0.306 27 T C 1.138 175.926 174.700 0.146 0.000 1.045 27 T CA 0.777 62.928 62.100 0.085 0.000 1.143 27 T CB 0.266 69.185 68.868 0.085 0.000 1.003 27 T HN 0.244 nan 8.240 nan 0.000 0.540 28 K N 1.728 122.188 120.400 0.100 0.000 2.147 28 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 28 K C 2.448 179.108 176.600 0.100 0.000 1.049 28 K CA 1.940 58.282 56.287 0.092 0.000 0.936 28 K CB -1.488 31.047 32.500 0.058 0.000 0.722 28 K HN 0.998 nan 8.250 nan 0.000 0.446 29 E N 0.070 120.334 120.200 0.106 0.000 2.110 29 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 29 E C 1.819 178.499 176.600 0.134 0.000 0.988 29 E CA 1.341 57.800 56.400 0.098 0.000 0.804 29 E CB -0.765 28.988 29.700 0.089 0.000 0.745 29 E HN 0.724 nan 8.360 nan 0.000 0.458 30 F N 1.979 121.944 119.950 0.025 0.000 2.051 30 F HA -0.037 4.490 4.527 -0.000 0.000 0.296 30 F C 2.901 178.726 175.800 0.041 0.000 1.122 30 F CA 3.376 61.395 58.000 0.031 0.000 1.201 30 F CB -0.722 38.296 39.000 0.030 0.000 0.978 30 F HN 0.298 nan 8.300 nan 0.000 0.472 31 K N 0.577 121.006 120.400 0.049 0.000 2.127 31 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 31 K C 2.142 178.682 176.600 -0.101 0.000 1.047 31 K CA 2.625 58.875 56.287 -0.062 0.000 0.927 31 K CB -1.993 30.551 32.500 0.073 0.000 0.716 31 K HN 0.587 nan 8.250 nan 0.000 0.450 32 K N 0.323 120.694 120.400 -0.048 0.000 2.097 32 K HA 0.208 4.528 4.320 -0.000 0.000 0.205 32 K C 2.285 178.847 176.600 -0.064 0.000 1.050 32 K CA 1.422 57.689 56.287 -0.033 0.000 0.938 32 K CB -0.789 31.710 32.500 -0.001 0.000 0.718 32 K HN 0.375 nan 8.250 nan 0.000 0.442 33 L N 0.879 122.035 121.223 -0.111 0.000 1.970 33 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 33 L C 2.349 179.134 176.870 -0.143 0.000 1.071 33 L CA 1.682 56.449 54.840 -0.121 0.000 0.751 33 L CB -0.372 41.600 42.059 -0.146 0.000 0.889 33 L HN 0.395 nan 8.230 nan 0.000 0.432 34 I N 0.182 120.594 120.570 -0.263 0.000 2.068 34 I HA -0.411 3.759 4.170 -0.000 0.000 0.238 34 I C 3.012 179.170 176.117 0.069 0.000 1.046 34 I CA 2.332 63.551 61.300 -0.136 0.000 1.306 34 I CB -2.068 35.830 38.000 -0.171 0.000 1.023 34 I HN 0.406 nan 8.210 nan 0.000 0.399 35 R N 0.955 121.481 120.500 0.043 0.000 2.133 35 R HA -0.264 4.076 4.340 -0.000 0.000 0.245 35 R C 1.934 178.290 176.300 0.094 0.000 1.137 35 R CA 2.461 58.609 56.100 0.080 0.000 0.947 35 R CB -1.933 28.378 30.300 0.018 0.000 0.865 35 R HN 0.499 nan 8.270 nan 0.000 0.437 36 D N 0.217 120.636 120.400 0.033 0.000 2.092 36 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 36 D C 2.174 178.490 176.300 0.026 0.000 0.994 36 D CA 1.903 55.916 54.000 0.023 0.000 0.828 36 D CB -0.359 40.437 40.800 -0.005 0.000 0.963 36 D HN 0.550 nan 8.370 nan 0.000 0.450 37 M N -0.554 119.040 119.600 -0.011 0.000 2.110 37 M HA -0.216 4.264 4.480 -0.000 0.000 0.257 37 M C 2.233 178.500 176.300 -0.055 0.000 1.071 37 M CA 1.490 56.746 55.300 -0.072 0.000 1.096 37 M CB -0.555 31.945 32.600 -0.165 0.000 1.300 37 M HN -0.003 nan 8.290 nan 0.000 0.411 38 F N 0.505 120.439 119.950 -0.028 0.000 2.026 38 F HA -0.258 4.269 4.527 -0.000 0.000 0.296 38 F C 2.729 178.534 175.800 0.007 0.000 1.133 38 F CA 2.050 60.044 58.000 -0.011 0.000 1.188 38 F CB -1.042 37.949 39.000 -0.015 0.000 0.968 38 F HN 0.149 nan 8.300 nan 0.000 0.476 39 T N -1.021 113.667 114.554 0.224 0.000 2.760 39 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 39 T C 1.794 176.567 174.700 0.121 0.000 1.047 39 T CA 1.929 64.113 62.100 0.140 0.000 1.139 39 T CB -0.668 68.254 68.868 0.090 0.000 0.855 39 T HN 0.312 nan 8.240 nan 0.000 0.471 40 T N 1.705 116.308 114.554 0.082 0.000 2.770 40 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 40 T C 1.931 176.682 174.700 0.084 0.000 1.039 40 T CA 1.087 63.219 62.100 0.053 0.000 1.142 40 T CB -0.307 68.564 68.868 0.005 0.000 0.868 40 T HN 0.362 nan 8.240 nan 0.000 0.435 41 M N 1.038 120.669 119.600 0.052 0.000 2.067 41 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 41 M C 2.361 178.716 176.300 0.090 0.000 1.069 41 M CA 1.569 56.893 55.300 0.041 0.000 1.117 41 M CB -0.094 32.487 32.600 -0.033 0.000 1.334 41 M HN -0.053 nan 8.290 nan 0.000 0.407 42 R N -0.400 120.174 120.500 0.123 0.000 2.117 42 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 42 R C 2.355 178.717 176.300 0.102 0.000 1.143 42 R CA 1.782 57.952 56.100 0.116 0.000 0.968 42 R CB -1.680 28.698 30.300 0.130 0.000 0.863 42 R HN 0.667 nan 8.270 nan 0.000 0.444 43 H N 0.611 119.707 119.070 0.043 0.000 2.293 43 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 43 H C 1.338 176.685 175.328 0.031 0.000 1.082 43 H CA 1.867 57.935 56.048 0.034 0.000 1.308 43 H CB 0.082 29.863 29.762 0.031 0.000 1.375 43 H HN 0.159 nan 8.280 nan 0.000 0.495 44 A N 0.491 123.474 122.820 0.271 0.000 2.235 44 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 44 A C 0.531 178.157 177.584 0.070 0.000 1.172 44 A CA 0.698 52.849 52.037 0.190 0.000 0.786 44 A CB -0.326 18.780 19.000 0.177 0.000 0.804 44 A HN 0.676 nan 8.150 nan 0.000 0.479 45 E N -1.516 118.709 120.200 0.041 0.000 2.340 45 E HA -0.160 4.190 4.350 -0.000 0.000 0.240 45 E C 0.525 177.145 176.600 0.034 0.000 1.154 45 E CA 0.165 56.580 56.400 0.024 0.000 0.717 45 E CB -2.031 27.672 29.700 0.004 0.000 1.250 45 E HN 0.706 nan 8.360 nan 0.000 0.386 46 G N -0.601 108.222 108.800 0.038 0.000 2.488 46 G HA2 0.456 4.416 3.960 -0.000 0.000 0.318 46 G HA3 0.456 4.416 3.960 -0.000 0.000 0.318 46 G C 0.807 175.716 174.900 0.015 0.000 1.188 46 G CA -0.484 44.628 45.100 0.021 0.000 0.944 46 G HN 0.056 nan 8.290 nan 0.000 0.495 47 V N 0.034 119.944 119.914 -0.006 0.000 3.644 47 V HA 0.422 4.542 4.120 -0.000 0.000 0.267 47 V C 1.282 177.354 176.094 -0.038 0.000 1.277 47 V CA 1.075 63.374 62.300 -0.001 0.000 1.096 47 V CB -0.147 31.680 31.823 0.007 0.000 0.828 47 V HN 1.016 nan 8.190 nan 0.000 0.446 48 G N -0.429 108.330 108.800 -0.067 0.000 2.608 48 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 48 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 48 G C -2.415 172.411 174.900 -0.123 0.000 1.425 48 G CA -0.440 44.597 45.100 -0.104 0.000 0.787 48 G HN -0.030 nan 8.290 nan 0.000 0.484 49 L N -0.375 120.745 121.223 -0.172 0.000 2.556 49 L HA 0.846 5.186 4.340 -0.000 0.000 0.257 49 L C -0.675 176.084 176.870 -0.185 0.000 0.955 49 L CA -0.402 54.337 54.840 -0.168 0.000 0.850 49 L CB 1.999 43.964 42.059 -0.156 0.000 1.398 49 L HN 1.413 nan 8.230 nan 0.000 0.412 50 A N 2.590 125.312 122.820 -0.163 0.000 2.355 50 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 50 A C 0.884 178.439 177.584 -0.049 0.000 1.094 50 A CA -0.002 51.964 52.037 -0.118 0.000 0.764 50 A CB 1.426 20.346 19.000 -0.132 0.000 1.230 50 A HN 1.395 nan 8.150 nan 0.000 0.448 51 A N 4.001 126.799 122.820 -0.036 0.000 1.909 51 A HA -0.140 4.180 4.320 -0.000 0.000 0.221 51 A C 0.132 177.721 177.584 0.009 0.000 1.223 51 A CA 2.507 54.536 52.037 -0.013 0.000 0.658 51 A CB -1.693 17.311 19.000 0.007 0.000 0.831 51 A HN 0.654 nan 8.150 nan 0.000 0.462 52 P HA -0.217 nan 4.420 nan 0.000 0.216 52 P C 1.321 178.649 177.300 0.047 0.000 1.150 52 P CA 1.769 64.891 63.100 0.036 0.000 0.843 52 P CB -0.279 31.448 31.700 0.045 0.000 0.787 53 Q N -0.301 119.542 119.800 0.072 0.000 2.308 53 Q HA -0.135 4.204 4.340 -0.000 0.000 0.209 53 Q C 1.961 177.986 176.000 0.042 0.000 0.985 53 Q CA 1.210 57.062 55.803 0.082 0.000 0.881 53 Q CB -0.508 28.283 28.738 0.089 0.000 0.917 53 Q HN 0.451 nan 8.270 nan 0.000 0.443 54 I N -6.648 113.935 120.570 0.021 0.000 4.082 54 I HA 0.454 4.624 4.170 -0.000 0.000 0.337 54 I C 0.934 177.056 176.117 0.010 0.000 1.352 54 I CA 0.373 61.679 61.300 0.009 0.000 1.097 54 I CB 0.995 38.992 38.000 -0.005 0.000 1.048 54 I HN 0.067 nan 8.210 nan 0.000 0.393 55 G N 2.213 111.022 108.800 0.014 0.000 2.175 55 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.182 55 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.182 55 G C -0.413 174.495 174.900 0.014 0.000 1.003 55 G CA -0.359 44.748 45.100 0.013 0.000 0.666 55 G HN 0.218 nan 8.290 nan 0.000 0.506 56 I N 1.172 121.751 120.570 0.016 0.000 2.355 56 I HA 0.498 4.667 4.170 -0.000 0.000 0.288 56 I C 0.210 176.340 176.117 0.023 0.000 0.999 56 I CA -0.983 60.329 61.300 0.021 0.000 1.163 56 I CB 1.633 39.648 38.000 0.025 0.000 1.316 56 I HN -0.047 nan 8.210 nan 0.000 0.454 57 L N 7.676 128.912 121.223 0.021 0.000 2.423 57 L HA 0.305 4.645 4.340 -0.000 0.000 0.249 57 L C 0.129 177.014 176.870 0.025 0.000 1.276 57 L CA 0.249 55.101 54.840 0.020 0.000 1.199 57 L CB -1.125 40.941 42.059 0.012 0.000 1.407 57 L HN 0.324 nan 8.230 nan 0.000 0.410 58 K N 1.055 121.474 120.400 0.033 0.000 2.422 58 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 58 K C -0.417 176.208 176.600 0.041 0.000 0.933 58 K CA -0.603 55.710 56.287 0.043 0.000 0.798 58 K CB 2.205 34.746 32.500 0.070 0.000 1.238 58 K HN 0.242 nan 8.250 nan 0.000 0.428 59 Q N 2.667 122.490 119.800 0.040 0.000 2.780 59 Q HA 0.208 4.548 4.340 -0.000 0.000 0.234 59 Q C -0.246 175.782 176.000 0.047 0.000 1.355 59 Q CA 0.441 56.263 55.803 0.033 0.000 0.919 59 Q CB -0.460 28.296 28.738 0.030 0.000 1.645 59 Q HN 0.315 nan 8.270 nan 0.000 0.568 60 I N 1.660 122.250 120.570 0.034 0.000 2.468 60 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 60 I C -0.578 175.516 176.117 -0.038 0.000 1.039 60 I CA -0.935 60.385 61.300 0.034 0.000 1.074 60 I CB 1.894 39.933 38.000 0.065 0.000 1.228 60 I HN 0.069 nan 8.210 nan 0.000 0.436 61 V N 6.607 126.480 119.914 -0.069 0.000 2.864 61 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 61 V C -0.388 175.598 176.094 -0.181 0.000 1.073 61 V CA -0.795 61.421 62.300 -0.140 0.000 0.956 61 V CB 2.702 34.420 31.823 -0.175 0.000 1.023 61 V HN 0.384 nan 8.190 nan 0.000 0.435 62 V N 3.610 123.370 119.914 -0.256 0.000 2.577 62 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 62 V C -0.543 175.368 176.094 -0.304 0.000 1.042 62 V CA -0.519 61.538 62.300 -0.406 0.000 0.872 62 V CB 2.023 33.392 31.823 -0.757 0.000 0.998 62 V HN 0.808 nan 8.190 nan 0.000 0.423 63 V N 1.226 121.038 119.914 -0.170 0.000 2.914 63 V HA 1.133 5.253 4.120 -0.000 0.000 0.314 63 V C -0.026 176.113 176.094 0.075 0.000 1.084 63 V CA -0.418 61.859 62.300 -0.039 0.000 0.963 63 V CB 1.819 33.675 31.823 0.054 0.000 1.025 63 V HN 1.502 nan 8.190 nan 0.000 0.432 64 G N 0.787 109.640 108.800 0.088 0.000 1.875 64 G HA2 0.592 4.552 3.960 -0.000 0.000 0.218 64 G HA3 0.592 4.552 3.960 -0.000 0.000 0.218 64 G C -0.179 174.787 174.900 0.111 0.000 1.648 64 G CA 0.114 45.303 45.100 0.148 0.000 0.941 64 G HN 1.636 nan 8.290 nan 0.000 0.689 65 S N 2.086 117.838 115.700 0.087 0.000 2.583 65 S HA 0.612 5.082 4.470 -0.000 0.000 0.239 65 S C 0.757 175.388 174.600 0.052 0.000 0.966 65 S CA 0.933 59.173 58.200 0.068 0.000 0.973 65 S CB -0.430 62.811 63.200 0.068 0.000 0.794 65 S HN 2.128 nan 8.310 nan 0.000 0.463 66 E N -1.954 118.282 120.200 0.060 0.000 8.931 66 E HA -0.216 4.134 4.350 -0.000 0.000 0.466 66 E C -0.306 176.308 176.600 0.024 0.000 1.268 66 E CA 0.616 57.041 56.400 0.041 0.000 2.202 66 E CB -1.327 28.395 29.700 0.036 0.000 1.018 66 E HN 0.460 nan 8.360 nan 0.000 0.378 67 D N 2.175 122.584 120.400 0.015 0.000 2.994 67 D HA 0.252 4.892 4.640 -0.000 0.000 0.240 67 D C 0.348 176.650 176.300 0.004 0.000 1.195 67 D CA 0.348 54.353 54.000 0.007 0.000 0.957 67 D CB -0.588 40.215 40.800 0.005 0.000 1.105 67 D HN 0.531 nan 8.370 nan 0.000 0.477 68 N N -0.595 118.107 118.700 0.004 0.000 3.211 68 N HA 0.275 5.015 4.740 -0.000 0.000 0.183 68 N C -0.337 175.173 175.510 0.000 0.000 1.447 68 N CA 0.037 53.088 53.050 0.001 0.000 0.840 68 N CB 0.429 38.917 38.487 0.002 0.000 1.611 68 N HN 0.308 nan 8.380 nan 0.000 0.610 69 E N 0.786 120.983 120.200 -0.005 0.000 1.939 69 E HA 0.171 4.521 4.350 -0.000 0.000 0.259 69 E C 0.949 177.544 176.600 -0.009 0.000 1.259 69 E CA 0.339 56.733 56.400 -0.009 0.000 0.971 69 E CB -0.217 29.469 29.700 -0.023 0.000 1.055 69 E HN 0.693 nan 8.360 nan 0.000 0.420 70 R N 0.376 120.873 120.500 -0.004 0.000 2.391 70 R HA 0.400 4.740 4.340 -0.000 0.000 0.225 70 R C 0.810 177.106 176.300 -0.006 0.000 1.079 70 R CA 1.024 57.120 56.100 -0.006 0.000 1.147 70 R CB -1.089 29.208 30.300 -0.005 0.000 1.103 70 R HN 1.506 nan 8.270 nan 0.000 0.499 71 Y N -1.928 118.367 120.300 -0.007 0.000 2.712 71 Y HA 0.512 5.062 4.550 -0.000 0.000 0.287 71 Y C -1.492 174.398 175.900 -0.017 0.000 0.944 71 Y CA -2.069 56.027 58.100 -0.007 0.000 1.122 71 Y CB 0.006 38.470 38.460 0.006 0.000 1.182 71 Y HN 0.304 nan 8.280 nan 0.000 0.632 72 P HA -0.379 nan 4.420 nan 0.000 0.260 72 P C 2.066 179.344 177.300 -0.037 0.000 0.772 72 P CA 3.698 66.782 63.100 -0.028 0.000 1.039 72 P CB -0.619 31.065 31.700 -0.026 0.000 0.829 73 G N -2.193 106.585 108.800 -0.037 0.000 2.568 73 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 73 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 73 G C 0.598 175.452 174.900 -0.078 0.000 1.104 73 G CA 1.315 46.386 45.100 -0.047 0.000 0.738 73 G HN 0.622 nan 8.290 nan 0.000 0.574 74 T N 2.338 116.843 114.554 -0.081 0.000 2.750 74 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 74 T C -2.129 172.449 174.700 -0.202 0.000 0.911 74 T CA -1.452 60.556 62.100 -0.153 0.000 1.130 74 T CB 0.738 69.565 68.868 -0.068 0.000 0.873 74 T HN -0.030 nan 8.240 nan 0.000 0.536 75 P HA 0.261 nan 4.420 nan 0.000 0.272 75 P C -0.839 176.349 177.300 -0.187 0.000 1.223 75 P CA -0.420 62.525 63.100 -0.259 0.000 0.784 75 P CB 0.480 31.972 31.700 -0.347 0.000 0.923 76 D N 0.350 120.701 120.400 -0.081 0.000 2.232 76 D HA 0.279 4.919 4.640 -0.000 0.000 0.242 76 D C -0.617 175.694 176.300 0.018 0.000 1.093 76 D CA -0.095 53.894 54.000 -0.020 0.000 0.845 76 D CB 0.621 41.416 40.800 -0.010 0.000 1.124 76 D HN -0.088 nan 8.370 nan 0.000 0.467 77 V N 5.121 125.069 119.914 0.056 0.000 2.383 77 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 77 V C -1.836 174.294 176.094 0.061 0.000 1.036 77 V CA -1.521 60.814 62.300 0.059 0.000 0.889 77 V CB 1.228 33.095 31.823 0.074 0.000 0.985 77 V HN 0.519 nan 8.190 nan 0.000 0.459 78 P HA 0.136 nan 4.420 nan 0.000 0.271 78 P C -0.138 177.223 177.300 0.102 0.000 1.216 78 P CA -0.277 62.864 63.100 0.069 0.000 0.776 78 P CB 0.790 32.526 31.700 0.060 0.000 0.881 79 E N 1.958 122.225 120.200 0.111 0.000 2.452 79 E HA 0.101 4.450 4.350 -0.000 0.000 0.261 79 E C 0.430 177.139 176.600 0.182 0.000 0.987 79 E CA 0.631 57.137 56.400 0.177 0.000 0.926 79 E CB 0.362 30.119 29.700 0.094 0.000 0.934 79 E HN 0.367 nan 8.360 nan 0.000 0.452 80 R N 2.369 123.026 120.500 0.262 0.000 2.739 80 R HA 0.278 4.617 4.340 -0.000 0.000 0.266 80 R C -2.050 174.367 176.300 0.195 0.000 1.044 80 R CA -0.631 55.588 56.100 0.199 0.000 0.885 80 R CB 0.679 31.044 30.300 0.107 0.000 1.260 80 R HN 0.346 nan 8.270 nan 0.000 0.477 81 I N 4.209 124.894 120.570 0.193 0.000 2.336 81 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 81 I C -0.456 175.742 176.117 0.134 0.000 0.991 81 I CA -0.505 60.889 61.300 0.157 0.000 1.227 81 I CB 1.684 39.820 38.000 0.226 0.000 1.366 81 I HN 0.375 nan 8.210 nan 0.000 0.466 82 I N 7.559 128.144 120.570 0.025 0.000 2.389 82 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 82 I C -0.475 175.689 176.117 0.079 0.000 0.999 82 I CA -0.505 60.789 61.300 -0.010 0.000 1.129 82 I CB 1.115 38.920 38.000 -0.325 0.000 1.288 82 I HN 0.323 nan 8.210 nan 0.000 0.444 83 L N 5.745 127.089 121.223 0.202 0.000 2.386 83 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 83 L C 0.367 177.327 176.870 0.150 0.000 0.993 83 L CA -0.727 54.211 54.840 0.163 0.000 0.819 83 L CB 1.595 43.765 42.059 0.184 0.000 1.294 83 L HN 0.639 nan 8.230 nan 0.000 0.414 84 N N 1.343 120.099 118.700 0.093 0.000 2.705 84 N HA -0.141 4.599 4.740 -0.000 0.000 0.255 84 N C -2.446 173.122 175.510 0.096 0.000 1.008 84 N CA -0.354 52.741 53.050 0.075 0.000 0.742 84 N CB -1.031 37.494 38.487 0.063 0.000 0.906 84 N HN 0.412 nan 8.380 nan 0.000 0.541 85 P HA 0.187 nan 4.420 nan 0.000 0.275 85 P C -0.426 176.903 177.300 0.047 0.000 1.228 85 P CA 0.029 63.168 63.100 0.066 0.000 0.786 85 P CB 1.481 33.142 31.700 -0.064 0.000 0.927 86 V N 4.277 124.234 119.914 0.072 0.000 2.612 86 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 86 V C 0.317 176.444 176.094 0.054 0.000 1.059 86 V CA -0.474 61.858 62.300 0.053 0.000 0.886 86 V CB 1.658 33.518 31.823 0.062 0.000 1.007 86 V HN 0.440 nan 8.190 nan 0.000 0.426 87 I N 3.038 123.624 120.570 0.026 0.000 2.648 87 I HA 0.729 4.899 4.170 -0.000 0.000 0.304 87 I C -0.089 176.044 176.117 0.026 0.000 1.009 87 I CA -0.301 61.014 61.300 0.026 0.000 1.114 87 I CB 2.508 40.511 38.000 0.005 0.000 1.293 87 I HN 0.549 nan 8.210 nan 0.000 0.449 88 T N 4.458 119.030 114.554 0.031 0.000 3.011 88 T HA 0.342 4.692 4.350 -0.000 0.000 0.303 88 T C -2.650 172.063 174.700 0.022 0.000 0.997 88 T CA -1.098 61.017 62.100 0.025 0.000 1.007 88 T CB 2.023 70.910 68.868 0.032 0.000 1.017 88 T HN 0.199 nan 8.240 nan 0.000 0.443 89 P HA 0.333 nan 4.420 nan 0.000 0.271 89 P C 0.130 177.438 177.300 0.014 0.000 1.218 89 P CA -0.287 62.818 63.100 0.009 0.000 0.780 89 P CB 0.746 32.447 31.700 0.002 0.000 0.901 90 L N -0.084 121.147 121.223 0.014 0.000 2.672 90 L HA 0.251 4.591 4.340 -0.000 0.000 0.236 90 L C 1.015 177.893 176.870 0.013 0.000 1.092 90 L CA 0.528 55.378 54.840 0.017 0.000 0.887 90 L CB 0.441 42.514 42.059 0.023 0.000 1.168 90 L HN 0.397 nan 8.230 nan 0.000 0.502 91 T N -1.757 112.802 114.554 0.009 0.000 2.843 91 T HA 0.274 4.624 4.350 -0.000 0.000 0.302 91 T C -0.081 174.621 174.700 0.004 0.000 1.232 91 T CA -0.517 61.588 62.100 0.008 0.000 1.009 91 T CB 1.813 70.687 68.868 0.009 0.000 1.254 91 T HN -0.251 nan 8.240 nan 0.000 0.504 92 K N 1.272 121.675 120.400 0.005 0.000 2.374 92 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 92 K C -0.225 176.377 176.600 0.003 0.000 1.023 92 K CA 0.012 56.300 56.287 0.002 0.000 1.103 92 K CB 0.159 32.661 32.500 0.003 0.000 0.848 92 K HN 0.566 nan 8.250 nan 0.000 0.528 93 D N 1.829 122.232 120.400 0.005 0.000 2.372 93 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 93 D C 0.445 176.747 176.300 0.004 0.000 1.121 93 D CA 0.545 54.550 54.000 0.008 0.000 0.898 93 D CB 1.393 42.200 40.800 0.011 0.000 1.202 93 D HN 0.111 nan 8.370 nan 0.000 0.428 94 T N -1.966 112.592 114.554 0.007 0.000 2.908 94 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 94 T C -0.396 174.312 174.700 0.013 0.000 1.034 94 T CA -0.856 61.244 62.100 -0.001 0.000 1.010 94 T CB 1.451 70.314 68.868 -0.009 0.000 1.068 94 T HN 0.060 nan 8.240 nan 0.000 0.481 95 S N 0.939 116.642 115.700 0.005 0.000 2.659 95 S HA 0.683 5.153 4.470 -0.000 0.000 0.312 95 S C 0.530 175.135 174.600 0.008 0.000 1.114 95 S CA -0.886 57.337 58.200 0.039 0.000 1.063 95 S CB 1.235 64.473 63.200 0.063 0.000 0.996 95 S HN 1.165 nan 8.310 nan 0.000 0.478 96 G N 1.380 110.190 108.800 0.015 0.000 2.569 96 G HA2 0.625 4.585 3.960 -0.000 0.000 0.249 96 G HA3 0.625 4.585 3.960 -0.000 0.000 0.249 96 G C -1.013 173.853 174.900 -0.056 0.000 1.216 96 G CA -0.029 44.945 45.100 -0.210 0.000 0.845 96 G HN 0.539 nan 8.290 nan 0.000 0.568 97 F N -0.902 118.725 119.950 -0.538 0.000 2.704 97 F HA 0.344 4.871 4.527 -0.000 0.000 0.312 97 F C -1.696 173.989 175.800 -0.192 0.000 1.108 97 F CA -1.119 56.795 58.000 -0.144 0.000 1.005 97 F CB 1.350 40.295 39.000 -0.091 0.000 1.277 97 F HN 0.515 nan 8.300 nan 0.000 0.445 98 W N 4.999 126.371 121.300 0.121 0.000 2.367 98 W HA 0.449 5.109 4.660 -0.000 0.000 0.329 98 W C -0.202 176.438 176.519 0.203 0.000 1.066 98 W CA -0.165 57.285 57.345 0.175 0.000 1.435 98 W CB 0.689 30.201 29.460 0.088 0.000 1.296 98 W HN 0.328 nan 8.180 nan 0.000 0.401 99 E N 1.436 121.713 120.200 0.129 0.000 2.280 99 E HA 0.739 5.089 4.350 -0.000 0.000 0.264 99 E C 0.234 176.611 176.600 -0.373 0.000 1.064 99 E CA -0.752 55.547 56.400 -0.168 0.000 0.900 99 E CB 1.453 30.910 29.700 -0.405 0.000 1.123 99 E HN 0.474 nan 8.360 nan 0.000 0.418 100 G N 0.070 108.635 108.800 -0.391 0.000 2.731 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.298 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.298 100 G C -1.564 173.273 174.900 -0.104 0.000 1.424 100 G CA -0.398 44.571 45.100 -0.219 0.000 1.029 100 G HN 0.583 nan 8.290 nan 0.000 0.518 101 C N 3.499 122.938 119.300 0.232 0.000 2.411 101 C HA 0.557 5.017 4.460 -0.000 0.000 0.330 101 C C 1.894 177.048 174.990 0.273 0.000 1.224 101 C CA -0.732 58.507 59.018 0.367 0.000 1.770 101 C CB 0.279 28.426 27.740 0.679 0.000 2.297 101 C HN 0.784 nan 8.230 nan 0.000 0.507 102 L N 3.260 124.615 121.223 0.221 0.000 2.187 102 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 102 L C 2.415 179.384 176.870 0.164 0.000 1.100 102 L CA 1.472 56.409 54.840 0.161 0.000 0.765 102 L CB -0.235 41.900 42.059 0.126 0.000 0.904 102 L HN 0.812 nan 8.230 nan 0.000 0.437 103 S N -1.329 114.492 115.700 0.202 0.000 2.527 103 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 103 S C 0.822 175.507 174.600 0.141 0.000 0.985 103 S CA 0.235 58.526 58.200 0.151 0.000 0.921 103 S CB 0.339 63.620 63.200 0.136 0.000 0.772 103 S HN 0.108 nan 8.310 nan 0.000 0.529 104 V N 4.306 124.341 119.914 0.202 0.000 2.271 104 V HA 0.254 4.374 4.120 -0.000 0.000 0.259 104 V C -2.502 173.713 176.094 0.201 0.000 1.030 104 V CA -2.026 60.393 62.300 0.199 0.000 0.957 104 V CB 0.446 32.433 31.823 0.272 0.000 1.186 104 V HN 0.169 nan 8.190 nan 0.000 0.471 105 P HA 0.111 nan 4.420 nan 0.000 0.265 105 P C 0.975 178.361 177.300 0.143 0.000 1.193 105 P CA 1.329 64.512 63.100 0.139 0.000 0.765 105 P CB 1.082 32.855 31.700 0.122 0.000 0.823 106 G N 2.077 110.961 108.800 0.140 0.000 2.153 106 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 106 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 106 G C -0.043 174.928 174.900 0.118 0.000 0.994 106 G CA 0.291 45.490 45.100 0.166 0.000 0.698 106 G HN 0.550 nan 8.290 nan 0.000 0.521 107 M N -1.283 118.356 119.600 0.065 0.000 2.484 107 M HA 0.620 5.100 4.480 -0.000 0.000 0.289 107 M C 0.033 176.439 176.300 0.177 0.000 1.206 107 M CA -0.812 54.477 55.300 -0.018 0.000 0.892 107 M CB 2.315 34.770 32.600 -0.242 0.000 1.712 107 M HN 0.133 nan 8.290 nan 0.000 0.462 108 R N -0.004 120.632 120.500 0.226 0.000 2.919 108 R HA 0.941 5.281 4.340 -0.000 0.000 0.260 108 R C -0.558 176.113 176.300 0.618 0.000 1.067 108 R CA -1.238 55.072 56.100 0.349 0.000 1.003 108 R CB 2.329 32.853 30.300 0.372 0.000 1.192 108 R HN 0.899 nan 8.270 nan 0.000 0.488 109 G N 0.398 109.527 108.800 0.549 0.000 2.759 109 G HA2 0.282 4.242 3.960 -0.000 0.000 0.297 109 G HA3 0.282 4.242 3.960 -0.000 0.000 0.297 109 G C -2.106 172.816 174.900 0.036 0.000 1.434 109 G CA -0.511 44.906 45.100 0.528 0.000 0.980 109 G HN 0.432 nan 8.290 nan 0.000 0.531 110 Y N 2.179 122.125 120.300 -0.591 0.000 2.436 110 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 110 Y C -0.220 175.478 175.900 -0.337 0.000 1.049 110 Y CA 0.004 57.594 58.100 -0.851 0.000 1.294 110 Y CB 0.972 38.744 38.460 -1.146 0.000 1.179 110 Y HN 0.316 nan 8.280 nan 0.000 0.520 111 V N 6.590 126.105 119.914 -0.664 0.000 2.525 111 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 111 V C -0.865 174.943 176.094 -0.476 0.000 1.034 111 V CA -1.197 60.854 62.300 -0.415 0.000 0.863 111 V CB 1.748 33.477 31.823 -0.158 0.000 0.999 111 V HN 0.667 nan 8.190 nan 0.000 0.423 112 E N 4.588 124.573 120.200 -0.358 0.000 2.146 112 E HA 0.642 4.992 4.350 -0.000 0.000 0.282 112 E C -0.673 175.849 176.600 -0.129 0.000 0.989 112 E CA -0.590 55.664 56.400 -0.243 0.000 0.799 112 E CB 1.950 31.553 29.700 -0.161 0.000 1.088 112 E HN 0.534 nan 8.360 nan 0.000 0.397 113 R N 2.879 123.318 120.500 -0.101 0.000 2.888 113 R HA 0.447 4.787 4.340 -0.000 0.000 0.266 113 R C -2.573 173.697 176.300 -0.050 0.000 1.020 113 R CA -2.195 53.863 56.100 -0.069 0.000 0.963 113 R CB 1.124 31.379 30.300 -0.075 0.000 1.197 113 R HN 0.306 nan 8.270 nan 0.000 0.481 114 P HA 0.025 nan 4.420 nan 0.000 0.270 114 P C -0.496 176.787 177.300 -0.028 0.000 1.223 114 P CA -0.033 63.052 63.100 -0.024 0.000 0.785 114 P CB 0.519 32.209 31.700 -0.018 0.000 0.923 115 N N -0.827 117.863 118.700 -0.016 0.000 2.187 115 N HA 0.075 4.815 4.740 -0.000 0.000 0.212 115 N C -0.244 175.258 175.510 -0.013 0.000 1.152 115 N CA -0.048 52.991 53.050 -0.018 0.000 0.872 115 N CB 0.285 38.771 38.487 -0.001 0.000 1.025 115 N HN 0.301 nan 8.380 nan 0.000 0.514 116 Q N 0.855 120.651 119.800 -0.006 0.000 2.295 116 Q HA 0.468 4.808 4.340 -0.000 0.000 0.259 116 Q C -1.504 174.502 176.000 0.009 0.000 0.966 116 Q CA -0.642 55.163 55.803 0.004 0.000 0.763 116 Q CB 1.929 30.673 28.738 0.011 0.000 1.283 116 Q HN 0.475 nan 8.270 nan 0.000 0.445 117 I N -0.884 119.696 120.570 0.017 0.000 2.865 117 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 117 I C -1.111 175.038 176.117 0.053 0.000 1.140 117 I CA -1.255 60.062 61.300 0.028 0.000 1.021 117 I CB 2.399 40.411 38.000 0.020 0.000 1.233 117 I HN 0.408 nan 8.210 nan 0.000 0.427 118 R N 5.642 126.180 120.500 0.062 0.000 2.239 118 R HA 0.618 4.958 4.340 -0.000 0.000 0.332 118 R C -1.260 175.109 176.300 0.115 0.000 0.988 118 R CA -0.558 55.599 56.100 0.094 0.000 0.859 118 R CB 1.242 31.590 30.300 0.080 0.000 1.148 118 R HN 0.929 nan 8.270 nan 0.000 0.482 119 M N 3.511 123.211 119.600 0.168 0.000 2.472 119 M HA 0.328 4.807 4.480 -0.000 0.000 0.331 119 M C -1.313 175.249 176.300 0.437 0.000 1.170 119 M CA -0.398 55.018 55.300 0.192 0.000 1.009 119 M CB 1.926 34.531 32.600 0.008 0.000 1.672 119 M HN 0.621 nan 8.290 nan 0.000 0.453 120 Q N 4.313 124.364 119.800 0.419 0.000 2.292 120 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 120 Q C -1.711 174.601 176.000 0.521 0.000 1.024 120 Q CA -0.567 55.495 55.803 0.432 0.000 0.768 120 Q CB 1.792 30.642 28.738 0.186 0.000 1.250 120 Q HN 0.856 nan 8.270 nan 0.000 0.447 121 W N 1.839 123.192 121.300 0.089 0.000 3.898 121 W HA 0.819 5.479 4.660 -0.000 0.000 0.387 121 W C -1.373 175.250 176.519 0.172 0.000 1.146 121 W CA -1.141 56.253 57.345 0.081 0.000 1.065 121 W CB 1.381 30.841 29.460 -0.000 0.000 1.660 121 W HN 0.463 nan 8.180 nan 0.000 0.627 122 M N 2.758 122.518 119.600 0.266 0.000 2.426 122 M HA 0.155 4.635 4.480 -0.000 0.000 0.289 122 M C -1.966 174.504 176.300 0.284 0.000 1.168 122 M CA -0.542 54.836 55.300 0.130 0.000 0.933 122 M CB 1.797 34.435 32.600 0.064 0.000 1.750 122 M HN 0.642 nan 8.290 nan 0.000 0.494 123 D N 2.292 122.861 120.400 0.281 0.000 2.440 123 D HA 0.282 4.922 4.640 -0.000 0.000 0.258 123 D C 0.353 176.781 176.300 0.212 0.000 1.092 123 D CA -0.285 53.899 54.000 0.308 0.000 1.016 123 D CB 0.644 41.676 40.800 0.386 0.000 1.141 123 D HN 0.678 nan 8.370 nan 0.000 0.552 124 E N 0.027 120.373 120.200 0.243 0.000 2.233 124 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 124 E C 1.121 177.810 176.600 0.148 0.000 1.004 124 E CA 1.483 58.033 56.400 0.250 0.000 0.819 124 E CB -0.266 29.598 29.700 0.273 0.000 0.738 124 E HN 0.287 nan 8.360 nan 0.000 0.478 125 K N -1.173 119.296 120.400 0.115 0.000 2.361 125 K HA 0.222 4.542 4.320 -0.000 0.000 0.196 125 K C 1.287 177.893 176.600 0.010 0.000 1.039 125 K CA 0.760 57.082 56.287 0.058 0.000 1.001 125 K CB 0.398 32.931 32.500 0.055 0.000 0.795 125 K HN 0.276 nan 8.250 nan 0.000 0.495 126 G N 0.209 109.012 108.800 0.005 0.000 2.179 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 126 G C -0.334 174.499 174.900 -0.113 0.000 0.990 126 G CA -0.429 44.644 45.100 -0.045 0.000 0.646 126 G HN 0.221 nan 8.290 nan 0.000 0.517 127 N N 1.475 120.080 118.700 -0.158 0.000 2.483 127 N HA 0.514 5.254 4.740 -0.000 0.000 0.264 127 N C 0.409 175.588 175.510 -0.552 0.000 1.197 127 N CA 1.009 53.833 53.050 -0.377 0.000 0.927 127 N CB 0.922 39.118 38.487 -0.484 0.000 1.065 127 N HN 0.933 nan 8.380 nan 0.000 0.461 128 Q N 2.496 121.954 119.800 -0.569 0.000 2.290 128 Q HA 0.533 4.873 4.340 -0.000 0.000 0.259 128 Q C -0.795 174.765 176.000 -0.734 0.000 0.941 128 Q CA -0.586 54.914 55.803 -0.505 0.000 0.912 128 Q CB 0.501 29.081 28.738 -0.264 0.000 1.244 128 Q HN 0.536 nan 8.270 nan 0.000 0.441 129 F N 0.643 120.190 119.950 -0.672 0.000 2.525 129 F HA 0.746 5.273 4.527 -0.000 0.000 0.346 129 F C 0.672 176.161 175.800 -0.518 0.000 1.072 129 F CA -0.822 56.711 58.000 -0.777 0.000 1.033 129 F CB 2.111 40.166 39.000 -1.576 0.000 1.324 129 F HN 0.600 nan 8.300 nan 0.000 0.491 130 D N 0.661 121.017 120.400 -0.073 0.000 2.914 130 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 130 D C -1.254 175.145 176.300 0.164 0.000 1.405 130 D CA -0.061 53.992 54.000 0.088 0.000 0.900 130 D CB 0.149 40.969 40.800 0.034 0.000 1.518 130 D HN 0.702 nan 8.370 nan 0.000 0.548 131 E N -0.082 120.306 120.200 0.314 0.000 2.339 131 E HA 0.493 4.843 4.350 -0.000 0.000 0.262 131 E C -0.341 176.402 176.600 0.238 0.000 0.934 131 E CA -1.055 55.505 56.400 0.267 0.000 0.802 131 E CB 2.086 31.978 29.700 0.319 0.000 1.275 131 E HN 0.145 nan 8.360 nan 0.000 0.427 132 T N 1.076 115.727 114.554 0.161 0.000 2.749 132 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 132 T C -0.452 174.307 174.700 0.099 0.000 0.970 132 T CA -0.739 61.431 62.100 0.117 0.000 0.980 132 T CB 0.067 68.984 68.868 0.081 0.000 0.924 132 T HN 0.227 nan 8.240 nan 0.000 0.456 133 I N 4.910 125.529 120.570 0.081 0.000 2.577 133 I HA 0.614 4.784 4.170 -0.000 0.000 0.305 133 I C 0.010 176.124 176.117 -0.005 0.000 0.986 133 I CA -0.695 60.626 61.300 0.034 0.000 1.189 133 I CB 1.651 39.669 38.000 0.030 0.000 1.355 133 I HN 0.831 nan 8.210 nan 0.000 0.476 134 D N 1.529 121.907 120.400 -0.036 0.000 2.596 134 D HA 0.603 5.243 4.640 -0.000 0.000 0.262 134 D C 0.031 176.298 176.300 -0.056 0.000 1.210 134 D CA -0.111 53.868 54.000 -0.035 0.000 0.873 134 D CB 1.344 42.140 40.800 -0.006 0.000 1.408 134 D HN 0.849 nan 8.370 nan 0.000 0.441 135 G N -0.426 108.355 108.800 -0.032 0.000 2.749 135 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 135 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 135 G C 0.597 175.472 174.900 -0.043 0.000 1.364 135 G CA 0.436 45.533 45.100 -0.005 0.000 0.888 135 G HN 0.845 nan 8.290 nan 0.000 0.566 136 Y N 1.039 121.255 120.300 -0.141 0.000 2.136 136 Y HA -0.359 4.191 4.550 -0.000 0.000 0.271 136 Y C 2.963 178.667 175.900 -0.328 0.000 1.252 136 Y CA 3.358 61.318 58.100 -0.234 0.000 1.117 136 Y CB -0.258 38.098 38.460 -0.174 0.000 0.932 136 Y HN 0.626 nan 8.280 nan 0.000 0.512 137 K N -0.467 119.743 120.400 -0.317 0.000 2.020 137 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 137 K C 2.384 178.504 176.600 -0.800 0.000 1.050 137 K CA 1.461 57.339 56.287 -0.682 0.000 0.929 137 K CB -0.770 31.343 32.500 -0.645 0.000 0.714 137 K HN 0.447 nan 8.250 nan 0.000 0.443 138 A N 2.008 124.547 122.820 -0.470 0.000 1.927 138 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 138 A C 2.145 179.575 177.584 -0.256 0.000 1.185 138 A CA 1.575 53.451 52.037 -0.268 0.000 0.639 138 A CB -0.597 18.317 19.000 -0.143 0.000 0.820 138 A HN 0.159 nan 8.150 nan 0.000 0.451 139 I N -0.301 120.057 120.570 -0.353 0.000 2.099 139 I HA -0.207 3.963 4.170 -0.000 0.000 0.239 139 I C 2.570 178.456 176.117 -0.385 0.000 1.066 139 I CA 1.403 62.474 61.300 -0.382 0.000 1.324 139 I CB -1.637 36.013 38.000 -0.583 0.000 1.037 139 I HN 0.172 nan 8.210 nan 0.000 0.401 140 V N 0.810 120.372 119.914 -0.586 0.000 2.219 140 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 140 V C 2.428 178.460 176.094 -0.103 0.000 1.053 140 V CA 2.069 64.115 62.300 -0.424 0.000 1.009 140 V CB -1.080 30.430 31.823 -0.523 0.000 0.636 140 V HN 0.315 nan 8.190 nan 0.000 0.445 141 Y N 0.109 120.248 120.300 -0.268 0.000 2.062 141 Y HA -0.405 4.145 4.550 -0.000 0.000 0.276 141 Y C 2.924 178.723 175.900 -0.167 0.000 1.189 141 Y CA 1.874 59.835 58.100 -0.232 0.000 1.130 141 Y CB -0.356 37.945 38.460 -0.265 0.000 0.959 141 Y HN 0.367 nan 8.280 nan 0.000 0.499 142 Q N -0.951 118.868 119.800 0.032 0.000 2.050 142 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 142 Q C 2.006 178.011 176.000 0.009 0.000 0.980 142 Q CA 1.837 57.638 55.803 -0.004 0.000 0.840 142 Q CB -0.407 28.314 28.738 -0.028 0.000 0.898 142 Q HN 0.603 nan 8.270 nan 0.000 0.424 143 H N 0.840 119.864 119.070 -0.077 0.000 2.290 143 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 143 H C 1.966 177.286 175.328 -0.014 0.000 1.087 143 H CA 1.871 57.900 56.048 -0.032 0.000 1.291 143 H CB 0.254 29.956 29.762 -0.099 0.000 1.369 143 H HN 0.121 nan 8.280 nan 0.000 0.492 144 E N 0.018 120.204 120.200 -0.023 0.000 2.031 144 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 144 E C 2.661 179.187 176.600 -0.124 0.000 0.994 144 E CA 1.079 57.375 56.400 -0.174 0.000 0.800 144 E CB -1.237 28.385 29.700 -0.130 0.000 0.752 144 E HN 0.536 nan 8.360 nan 0.000 0.447 145 C N 1.787 121.038 119.300 -0.082 0.000 2.403 145 C HA -0.189 4.271 4.460 -0.000 0.000 0.279 145 C C 2.175 177.150 174.990 -0.025 0.000 1.269 145 C CA 1.115 60.094 59.018 -0.064 0.000 1.774 145 C CB -0.911 26.788 27.740 -0.068 0.000 1.993 145 C HN 0.304 nan 8.230 nan 0.000 0.496 146 D N -0.462 119.930 120.400 -0.013 0.000 2.092 146 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 146 D C 1.937 178.251 176.300 0.023 0.000 0.994 146 D CA 1.400 55.396 54.000 -0.007 0.000 0.828 146 D CB -0.766 40.012 40.800 -0.037 0.000 0.963 146 D HN 0.692 nan 8.370 nan 0.000 0.450 147 H N -0.017 118.960 119.070 -0.154 0.000 2.466 147 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 147 H C 2.113 177.395 175.328 -0.076 0.000 1.113 147 H CA 0.465 56.442 56.048 -0.118 0.000 1.273 147 H CB 0.050 29.744 29.762 -0.113 0.000 1.371 147 H HN 0.209 nan 8.280 nan 0.000 0.528 148 L N 0.376 121.633 121.223 0.057 0.000 2.217 148 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 148 L C 1.626 178.495 176.870 -0.002 0.000 1.107 148 L CA 0.749 55.600 54.840 0.019 0.000 0.783 148 L CB -0.165 41.897 42.059 0.005 0.000 0.919 148 L HN 0.241 nan 8.230 nan 0.000 0.442 149 Q N 0.375 120.166 119.800 -0.015 0.000 2.222 149 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 149 Q C 1.034 177.007 176.000 -0.045 0.000 0.877 149 Q CA 0.526 56.313 55.803 -0.027 0.000 0.958 149 Q CB 0.684 29.405 28.738 -0.029 0.000 1.075 149 Q HN 0.502 nan 8.270 nan 0.000 0.483 150 G N 1.673 110.440 108.800 -0.054 0.000 2.272 150 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 150 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 150 G C -0.017 174.810 174.900 -0.122 0.000 1.067 150 G CA 0.108 45.159 45.100 -0.082 0.000 0.902 150 G HN 0.350 nan 8.290 nan 0.000 0.500 151 I N -0.173 120.302 120.570 -0.158 0.000 2.498 151 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 151 I C 0.392 176.329 176.117 -0.300 0.000 1.032 151 I CA -1.044 60.146 61.300 -0.184 0.000 1.073 151 I CB 1.831 39.757 38.000 -0.123 0.000 1.251 151 I HN -0.074 nan 8.210 nan 0.000 0.426 152 L N 5.016 126.066 121.223 -0.288 0.000 2.325 152 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 152 L C 0.932 177.684 176.870 -0.198 0.000 1.023 152 L CA -0.822 53.826 54.840 -0.320 0.000 0.811 152 L CB 1.272 43.138 42.059 -0.323 0.000 1.249 152 L HN 0.672 nan 8.230 nan 0.000 0.431 153 Y N 1.668 121.911 120.300 -0.095 0.000 2.228 153 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 153 Y C 1.686 177.524 175.900 -0.103 0.000 1.178 153 Y CA 1.369 59.454 58.100 -0.026 0.000 1.202 153 Y CB -1.016 37.526 38.460 0.137 0.000 0.974 153 Y HN 0.292 nan 8.280 nan 0.000 0.527 154 V N 1.553 120.974 119.914 -0.822 0.000 2.546 154 V HA -0.302 3.818 4.120 -0.000 0.000 0.254 154 V C 1.697 177.550 176.094 -0.402 0.000 1.076 154 V CA 2.214 64.055 62.300 -0.765 0.000 1.087 154 V CB -0.711 30.664 31.823 -0.747 0.000 0.674 154 V HN 0.477 nan 8.190 nan 0.000 0.470 155 D N -0.053 120.182 120.400 -0.276 0.000 2.312 155 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 155 D C 2.061 178.279 176.300 -0.137 0.000 0.964 155 D CA 0.815 54.705 54.000 -0.184 0.000 0.877 155 D CB -0.119 40.592 40.800 -0.149 0.000 0.924 155 D HN 0.442 nan 8.370 nan 0.000 0.515 156 R N -0.146 120.285 120.500 -0.115 0.000 2.472 156 R HA 0.257 4.597 4.340 -0.000 0.000 0.279 156 R C 0.287 176.542 176.300 -0.075 0.000 0.953 156 R CA -0.295 55.760 56.100 -0.074 0.000 1.088 156 R CB 0.663 30.940 30.300 -0.039 0.000 1.197 156 R HN 0.064 nan 8.270 nan 0.000 0.536 157 L N 2.041 123.194 121.223 -0.116 0.000 2.578 157 L HA -0.100 4.240 4.340 -0.000 0.000 0.279 157 L C 1.785 178.614 176.870 -0.068 0.000 1.227 157 L CA 0.470 55.245 54.840 -0.108 0.000 0.900 157 L CB 0.331 42.260 42.059 -0.216 0.000 1.144 157 L HN 0.151 nan 8.230 nan 0.000 0.496 158 K N 1.693 122.074 120.400 -0.031 0.000 2.001 158 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 158 K C 0.334 176.939 176.600 0.009 0.000 1.048 158 K CA 1.320 57.611 56.287 0.005 0.000 0.932 158 K CB 0.271 32.820 32.500 0.082 0.000 0.715 158 K HN 0.646 nan 8.250 nan 0.000 0.437 159 D N -1.096 119.316 120.400 0.020 0.000 2.936 159 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 159 D C 0.239 176.563 176.300 0.039 0.000 1.248 159 D CA -0.258 53.755 54.000 0.022 0.000 0.903 159 D CB 1.994 42.811 40.800 0.029 0.000 1.544 159 D HN 0.199 nan 8.370 nan 0.000 0.543 160 T N 0.953 115.529 114.554 0.037 0.000 2.977 160 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 160 T C 1.371 176.175 174.700 0.172 0.000 1.105 160 T CA 0.954 63.106 62.100 0.087 0.000 1.116 160 T CB -0.031 68.877 68.868 0.067 0.000 0.878 160 T HN 0.373 nan 8.240 nan 0.000 0.509 161 K N 0.958 121.433 120.400 0.125 0.000 2.057 161 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 161 K C 0.923 177.638 176.600 0.191 0.000 1.050 161 K CA 0.730 57.098 56.287 0.134 0.000 0.935 161 K CB -0.319 32.234 32.500 0.089 0.000 0.715 161 K HN 0.399 nan 8.250 nan 0.000 0.439 162 L N 2.052 123.383 121.223 0.180 0.000 2.437 162 L HA 0.201 4.541 4.340 -0.000 0.000 0.243 162 L C -0.730 176.355 176.870 0.359 0.000 1.346 162 L CA -0.458 54.519 54.840 0.228 0.000 1.233 162 L CB -0.503 41.539 42.059 -0.028 0.000 1.436 162 L HN 0.027 nan 8.230 nan 0.000 0.416 163 F N 0.511 120.605 119.950 0.241 0.000 2.652 163 F HA 0.691 5.218 4.527 -0.000 0.000 0.320 163 F C -0.285 175.611 175.800 0.160 0.000 1.115 163 F CA -0.570 57.563 58.000 0.221 0.000 1.053 163 F CB 1.096 40.164 39.000 0.112 0.000 1.297 163 F HN 0.130 nan 8.300 nan 0.000 0.471 164 G N 2.984 111.595 108.800 -0.315 0.000 2.427 164 G HA2 0.449 4.409 3.960 -0.000 0.000 0.306 164 G HA3 0.449 4.409 3.960 -0.000 0.000 0.306 164 G C -2.115 172.527 174.900 -0.430 0.000 1.280 164 G CA -0.826 44.027 45.100 -0.410 0.000 0.837 164 G HN 0.457 nan 8.290 nan 0.000 0.482 165 F N 1.160 121.033 119.950 -0.129 0.000 2.384 165 F HA 0.325 4.852 4.527 -0.000 0.000 0.338 165 F C 1.787 177.560 175.800 -0.046 0.000 1.103 165 F CA -0.324 57.631 58.000 -0.074 0.000 1.157 165 F CB 1.266 40.228 39.000 -0.063 0.000 1.167 165 F HN 0.527 nan 8.300 nan 0.000 0.529 166 N N 1.592 120.378 118.700 0.144 0.000 2.036 166 N HA -0.270 4.470 4.740 -0.000 0.000 0.195 166 N C 2.149 177.690 175.510 0.051 0.000 1.037 166 N CA 1.369 54.458 53.050 0.064 0.000 0.855 166 N CB -0.261 38.263 38.487 0.061 0.000 1.033 166 N HN 0.812 nan 8.380 nan 0.000 0.423 167 E N 0.890 121.136 120.200 0.078 0.000 2.136 167 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 167 E C 1.964 178.571 176.600 0.012 0.000 1.035 167 E CA 2.269 58.687 56.400 0.031 0.000 0.838 167 E CB -1.630 28.077 29.700 0.011 0.000 0.748 167 E HN 0.709 nan 8.360 nan 0.000 0.459 168 T N -2.949 111.627 114.554 0.037 0.000 3.040 168 T HA 0.380 4.730 4.350 -0.000 0.000 0.250 168 T C 1.952 176.646 174.700 -0.009 0.000 1.058 168 T CA 0.461 62.569 62.100 0.014 0.000 0.988 168 T CB 0.141 69.027 68.868 0.030 0.000 0.993 168 T HN 0.311 nan 8.240 nan 0.000 0.519 169 L N 0.930 122.137 121.223 -0.026 0.000 2.313 169 L HA 0.155 4.495 4.340 -0.000 0.000 0.214 169 L C 0.857 177.640 176.870 -0.144 0.000 1.119 169 L CA 0.793 55.569 54.840 -0.107 0.000 0.809 169 L CB -0.084 41.871 42.059 -0.174 0.000 0.933 169 L HN 0.243 nan 8.230 nan 0.000 0.449 170 D N 0.130 120.469 120.400 -0.101 0.000 3.060 170 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 170 D C 0.155 176.413 176.300 -0.070 0.000 1.274 170 D CA 0.288 54.230 54.000 -0.098 0.000 0.864 170 D CB 0.653 41.408 40.800 -0.074 0.000 1.073 170 D HN 0.024 nan 8.370 nan 0.000 0.473 171 S N 0.000 115.659 115.700 -0.069 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 171 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517