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 1ey0_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.685 176.600 0.142 0.000 0.988 6 K CA 0.000 56.338 56.287 0.085 0.000 0.838 6 K CB 0.000 32.540 32.500 0.066 0.000 1.064 7 L N 3.812 125.119 121.223 0.139 0.000 2.499 7 L HA 0.113 4.454 4.340 0.001 0.000 0.281 7 L C 0.804 177.814 176.870 0.235 0.000 1.234 7 L CA 0.426 55.376 54.840 0.183 0.000 0.839 7 L CB -0.078 42.076 42.059 0.159 0.000 1.104 7 L HN 0.730 nan 8.230 nan 0.000 0.500 8 H N 0.777 119.921 119.070 0.123 0.000 2.980 8 H HA 0.470 5.027 4.556 0.001 0.000 0.367 8 H C -1.475 173.911 175.328 0.096 0.000 1.206 8 H CA -1.205 54.894 56.048 0.085 0.000 1.126 8 H CB 1.518 31.326 29.762 0.076 0.000 1.838 8 H HN 0.432 nan 8.280 nan 0.000 0.552 9 K N 1.548 121.947 120.400 -0.001 0.000 2.143 9 K HA 0.333 4.653 4.320 0.001 0.000 0.272 9 K C -0.494 176.112 176.600 0.009 0.000 1.001 9 K CA -0.448 55.800 56.287 -0.065 0.000 0.915 9 K CB 1.392 33.811 32.500 -0.135 0.000 1.047 9 K HN 0.578 nan 8.250 nan 0.000 0.458 10 E N 2.441 122.649 120.200 0.014 0.000 2.312 10 E HA 0.317 4.667 4.350 0.001 0.000 0.267 10 E C -2.561 174.103 176.600 0.106 0.000 0.894 10 E CA -2.335 54.141 56.400 0.127 0.000 0.773 10 E CB 1.799 31.668 29.700 0.282 0.000 1.241 10 E HN 0.318 nan 8.360 nan 0.000 0.432 11 P HA 0.267 nan 4.420 nan 0.000 0.274 11 P C -1.273 176.100 177.300 0.122 0.000 1.231 11 P CA -0.169 62.980 63.100 0.080 0.000 0.790 11 P CB 1.084 32.821 31.700 0.062 0.000 0.951 12 A N 1.351 124.213 122.820 0.069 0.000 2.602 12 A HA 0.763 5.084 4.320 0.001 0.000 0.290 12 A C -1.057 176.553 177.584 0.043 0.000 1.114 12 A CA -0.437 51.653 52.037 0.088 0.000 0.683 12 A CB 1.042 20.063 19.000 0.035 0.000 1.281 12 A HN 0.406 nan 8.150 nan 0.000 0.416 13 T N 1.161 115.748 114.554 0.055 0.000 2.824 13 T HA 0.493 4.843 4.350 0.001 0.000 0.282 13 T C -0.469 174.252 174.700 0.035 0.000 0.993 13 T CA -0.354 61.768 62.100 0.037 0.000 0.967 13 T CB 1.149 70.042 68.868 0.041 0.000 0.960 13 T HN 0.810 nan 8.240 nan 0.000 0.441 14 L N 3.984 125.218 121.223 0.018 0.000 2.490 14 L HA 0.312 4.653 4.340 0.001 0.000 0.274 14 L C 0.409 177.299 176.870 0.033 0.000 1.201 14 L CA 0.647 55.499 54.840 0.019 0.000 0.869 14 L CB -0.119 41.944 42.059 0.007 0.000 1.123 14 L HN 0.760 nan 8.230 nan 0.000 0.484 15 I N 2.296 122.893 120.570 0.045 0.000 3.196 15 I HA 0.212 4.382 4.170 0.001 0.000 0.248 15 I C 0.307 176.445 176.117 0.035 0.000 1.105 15 I CA -0.032 61.295 61.300 0.045 0.000 1.482 15 I CB 0.135 38.171 38.000 0.060 0.000 1.400 15 I HN 0.565 nan 8.210 nan 0.000 0.464 16 K N 1.012 121.435 120.400 0.038 0.000 2.550 16 K HA 0.587 4.908 4.320 0.001 0.000 0.252 16 K C -1.469 175.149 176.600 0.030 0.000 0.943 16 K CA -0.592 55.713 56.287 0.029 0.000 0.806 16 K CB 2.029 34.546 32.500 0.029 0.000 1.289 16 K HN 0.095 nan 8.250 nan 0.000 0.435 17 A N 4.313 127.146 122.820 0.021 0.000 2.401 17 A HA 0.378 4.698 4.320 0.001 0.000 0.259 17 A C 0.530 178.128 177.584 0.023 0.000 1.103 17 A CA -0.257 51.794 52.037 0.023 0.000 0.789 17 A CB 0.026 19.036 19.000 0.017 0.000 1.035 17 A HN 0.825 nan 8.150 nan 0.000 0.491 18 I N 0.007 120.593 120.570 0.026 0.000 3.616 18 I HA 0.176 4.347 4.170 0.001 0.000 0.296 18 I C 0.331 176.457 176.117 0.016 0.000 1.226 18 I CA 0.525 61.836 61.300 0.019 0.000 1.394 18 I CB 0.400 38.409 38.000 0.015 0.000 1.171 18 I HN 0.650 nan 8.210 nan 0.000 0.442 19 D N -1.542 118.872 120.400 0.022 0.000 2.779 19 D HA 0.255 4.896 4.640 0.001 0.000 0.331 19 D C 0.596 176.917 176.300 0.035 0.000 1.331 19 D CA 0.112 54.127 54.000 0.024 0.000 0.866 19 D CB 0.955 41.764 40.800 0.014 0.000 1.409 19 D HN -0.070 nan 8.370 nan 0.000 0.486 20 G N -0.337 108.486 108.800 0.038 0.000 2.443 20 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 20 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 20 G C 0.716 175.640 174.900 0.041 0.000 1.131 20 G CA 1.415 46.545 45.100 0.049 0.000 0.775 20 G HN 0.536 nan 8.290 nan 0.000 0.547 21 D N -1.171 119.247 120.400 0.030 0.000 2.431 21 D HA 0.136 4.777 4.640 0.001 0.000 0.213 21 D C 0.212 176.529 176.300 0.028 0.000 1.130 21 D CA -0.032 53.983 54.000 0.026 0.000 0.834 21 D CB 0.104 40.917 40.800 0.022 0.000 0.985 21 D HN 0.022 nan 8.370 nan 0.000 0.504 22 T N -0.101 114.472 114.554 0.031 0.000 2.971 22 T HA 0.563 4.914 4.350 0.001 0.000 0.304 22 T C -0.933 173.796 174.700 0.048 0.000 1.038 22 T CA -0.598 61.525 62.100 0.039 0.000 1.007 22 T CB 2.395 71.273 68.868 0.016 0.000 1.055 22 T HN -0.122 nan 8.240 nan 0.000 0.451 23 V N 2.601 122.561 119.914 0.077 0.000 2.841 23 V HA 0.563 4.683 4.120 0.001 0.000 0.310 23 V C -0.425 175.749 176.094 0.133 0.000 1.090 23 V CA -1.113 61.233 62.300 0.077 0.000 0.930 23 V CB 2.444 34.294 31.823 0.045 0.000 1.014 23 V HN 0.715 nan 8.190 nan 0.000 0.425 24 K N 3.401 123.866 120.400 0.109 0.000 2.211 24 K HA 0.764 5.084 4.320 0.001 0.000 0.275 24 K C -1.268 175.420 176.600 0.147 0.000 1.024 24 K CA -0.147 56.222 56.287 0.138 0.000 0.887 24 K CB 0.719 33.270 32.500 0.086 0.000 1.084 24 K HN 0.587 nan 8.250 nan 0.000 0.463 25 L N 3.281 124.642 121.223 0.230 0.000 2.333 25 L HA 0.548 4.889 4.340 0.001 0.000 0.263 25 L C -0.590 176.416 176.870 0.226 0.000 1.014 25 L CA -1.439 53.508 54.840 0.180 0.000 0.820 25 L CB 1.802 43.913 42.059 0.086 0.000 1.352 25 L HN 0.546 nan 8.230 nan 0.000 0.421 26 M N 2.445 122.147 119.600 0.170 0.000 2.105 26 M HA 0.294 4.774 4.480 0.001 0.000 0.350 26 M C -1.465 174.986 176.300 0.252 0.000 1.308 26 M CA 0.004 55.411 55.300 0.177 0.000 1.108 26 M CB 0.188 32.851 32.600 0.105 0.000 1.622 26 M HN 0.358 nan 8.290 nan 0.000 0.468 27 Y N 4.749 125.147 120.300 0.163 0.000 2.338 27 Y HA 0.399 4.950 4.550 0.001 0.000 0.333 27 Y C -0.183 175.810 175.900 0.154 0.000 0.968 27 Y CA -0.992 57.218 58.100 0.184 0.000 1.123 27 Y CB 1.000 39.672 38.460 0.354 0.000 1.165 27 Y HN 0.828 nan 8.280 nan 0.000 0.452 28 K N 4.855 124.999 120.400 -0.427 0.000 3.156 28 K HA -0.221 4.099 4.320 0.001 0.000 0.266 28 K C 0.900 177.423 176.600 -0.128 0.000 0.966 28 K CA 1.107 57.185 56.287 -0.349 0.000 0.719 28 K CB -1.524 30.660 32.500 -0.527 0.000 1.333 28 K HN 1.375 nan 8.250 nan 0.000 0.468 29 G N -0.810 107.963 108.800 -0.044 0.000 2.179 29 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 29 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 29 G C -0.142 174.776 174.900 0.029 0.000 0.977 29 G CA 0.669 45.769 45.100 -0.001 0.000 0.641 29 G HN 0.374 nan 8.290 nan 0.000 0.533 30 Q N 0.485 120.321 119.800 0.060 0.000 2.353 30 Q HA 0.643 4.983 4.340 0.001 0.000 0.268 30 Q C -2.649 173.433 176.000 0.136 0.000 1.045 30 Q CA -2.259 53.597 55.803 0.088 0.000 0.811 30 Q CB 2.537 31.329 28.738 0.091 0.000 1.305 30 Q HN 0.165 nan 8.270 nan 0.000 0.447 31 P HA 0.263 nan 4.420 nan 0.000 0.276 31 P C -1.081 176.294 177.300 0.124 0.000 1.230 31 P CA 0.001 63.172 63.100 0.119 0.000 0.776 31 P CB 0.655 32.402 31.700 0.079 0.000 0.888 32 M N 1.408 121.105 119.600 0.162 0.000 2.421 32 M HA 0.285 4.766 4.480 0.001 0.000 0.287 32 M C -0.900 175.432 176.300 0.054 0.000 1.183 32 M CA -0.359 54.983 55.300 0.070 0.000 0.916 32 M CB 2.454 35.087 32.600 0.056 0.000 1.701 32 M HN 0.117 nan 8.290 nan 0.000 0.470 33 T N 3.141 117.664 114.554 -0.052 0.000 2.817 33 T HA 0.526 4.877 4.350 0.001 0.000 0.293 33 T C -1.048 173.558 174.700 -0.157 0.000 0.964 33 T CA 0.072 62.163 62.100 -0.015 0.000 1.085 33 T CB 0.143 69.001 68.868 -0.016 0.000 0.921 33 T HN 0.267 nan 8.240 nan 0.000 0.502 34 F N 2.217 122.161 119.950 -0.010 0.000 2.458 34 F HA 0.581 5.109 4.527 0.001 0.000 0.336 34 F C 0.461 176.239 175.800 -0.036 0.000 1.114 34 F CA -1.189 56.788 58.000 -0.039 0.000 0.987 34 F CB 1.551 40.494 39.000 -0.095 0.000 1.130 34 F HN 0.292 nan 8.300 nan 0.000 0.458 35 R N 3.551 124.110 120.500 0.098 0.000 2.312 35 R HA 0.464 4.805 4.340 0.001 0.000 0.311 35 R C -1.393 174.937 176.300 0.051 0.000 1.004 35 R CA -0.415 55.720 56.100 0.059 0.000 0.902 35 R CB 0.548 30.868 30.300 0.034 0.000 1.073 35 R HN 0.632 nan 8.270 nan 0.000 0.457 36 L N 6.112 127.351 121.223 0.026 0.000 2.361 36 L HA 0.189 4.529 4.340 0.001 0.000 0.278 36 L C 0.322 177.169 176.870 -0.039 0.000 1.113 36 L CA -0.176 54.655 54.840 -0.014 0.000 0.849 36 L CB 0.406 42.463 42.059 -0.004 0.000 1.155 36 L HN 0.673 nan 8.230 nan 0.000 0.452 37 L N 5.321 126.461 121.223 -0.137 0.000 2.525 37 L HA -0.040 4.300 4.340 0.001 0.000 0.278 37 L C 1.163 178.017 176.870 -0.025 0.000 1.218 37 L CA 0.203 54.946 54.840 -0.163 0.000 0.878 37 L CB 0.354 42.088 42.059 -0.542 0.000 1.127 37 L HN 0.659 nan 8.230 nan 0.000 0.492 38 L N 1.857 123.103 121.223 0.039 0.000 5.044 38 L HA -0.178 4.162 4.340 0.001 0.000 0.412 38 L C -0.274 176.636 176.870 0.067 0.000 0.971 38 L CA 0.362 55.251 54.840 0.082 0.000 1.411 38 L CB -1.760 40.395 42.059 0.161 0.000 1.884 38 L HN 0.559 nan 8.230 nan 0.000 0.631 39 V N -4.225 115.721 119.914 0.052 0.000 2.962 39 V HA 0.765 4.885 4.120 0.001 0.000 0.313 39 V C -0.517 175.600 176.094 0.038 0.000 1.099 39 V CA -0.732 61.592 62.300 0.040 0.000 0.971 39 V CB 2.758 34.594 31.823 0.022 0.000 1.028 39 V HN 0.106 nan 8.190 nan 0.000 0.430 40 D N 3.039 123.458 120.400 0.032 0.000 2.425 40 D HA 0.494 5.134 4.640 0.001 0.000 0.240 40 D C -0.090 176.208 176.300 -0.003 0.000 1.080 40 D CA 0.011 54.028 54.000 0.028 0.000 0.836 40 D CB 2.240 43.065 40.800 0.041 0.000 1.125 40 D HN 0.974 nan 8.370 nan 0.000 0.525 41 T N -0.668 113.886 114.554 -0.000 0.000 2.934 41 T HA 0.573 4.924 4.350 0.001 0.000 0.283 41 T C -2.581 172.115 174.700 -0.006 0.000 1.005 41 T CA -2.051 60.037 62.100 -0.020 0.000 1.041 41 T CB 1.600 70.463 68.868 -0.008 0.000 1.042 41 T HN -0.040 nan 8.240 nan 0.000 0.505 42 P HA 0.300 nan 4.420 nan 0.000 0.269 42 P C -0.472 176.842 177.300 0.025 0.000 1.209 42 P CA -0.242 62.857 63.100 -0.001 0.000 0.776 42 P CB 0.376 32.084 31.700 0.013 0.000 0.876 43 E N -0.363 119.863 120.200 0.044 0.000 2.235 43 E HA 0.303 4.654 4.350 0.001 0.000 0.265 43 E C 0.703 177.333 176.600 0.050 0.000 0.940 43 E CA -0.554 55.883 56.400 0.062 0.000 0.819 43 E CB 1.104 30.870 29.700 0.110 0.000 1.206 43 E HN 0.431 nan 8.360 nan 0.000 0.409 44 T N -1.481 113.096 114.554 0.039 0.000 3.033 44 T HA 0.081 4.432 4.350 0.001 0.000 0.248 44 T C 0.680 175.399 174.700 0.032 0.000 1.040 44 T CA 0.211 62.327 62.100 0.027 0.000 1.133 44 T CB 0.047 68.925 68.868 0.017 0.000 0.895 44 T HN 0.139 nan 8.240 nan 0.000 0.465 45 K N 2.239 122.657 120.400 0.030 0.000 2.457 45 K HA 0.251 4.572 4.320 0.001 0.000 0.226 45 K C -0.571 176.041 176.600 0.019 0.000 1.114 45 K CA -0.423 55.872 56.287 0.013 0.000 1.089 45 K CB 0.197 32.688 32.500 -0.016 0.000 1.739 45 K HN 0.417 nan 8.250 nan 0.000 0.473 46 H N 1.859 120.911 119.070 -0.029 0.000 2.562 46 H HA 0.128 4.685 4.556 0.001 0.000 0.314 46 H C -1.791 173.518 175.328 -0.031 0.000 1.079 46 H CA -2.093 53.937 56.048 -0.030 0.000 1.349 46 H CB 1.562 31.310 29.762 -0.023 0.000 1.432 46 H HN 0.162 nan 8.280 nan 0.000 0.479 47 P HA -0.183 nan 4.420 nan 0.000 0.218 47 P C 0.629 177.885 177.300 -0.074 0.000 1.154 47 P CA 1.830 64.752 63.100 -0.297 0.000 0.872 47 P CB 0.542 31.996 31.700 -0.410 0.000 0.790 48 K N -2.005 118.481 120.400 0.145 0.000 2.324 48 K HA 0.072 4.392 4.320 0.001 0.000 0.222 48 K C 2.060 178.819 176.600 0.266 0.000 1.107 48 K CA 0.287 56.734 56.287 0.267 0.000 0.873 48 K CB -0.228 32.448 32.500 0.294 0.000 1.270 48 K HN -0.244 nan 8.250 nan 0.000 0.456 49 K N -0.235 120.342 120.400 0.294 0.000 2.007 49 K HA 0.019 4.340 4.320 0.001 0.000 0.206 49 K C 0.945 177.566 176.600 0.035 0.000 1.047 49 K CA 2.020 58.301 56.287 -0.010 0.000 0.937 49 K CB -0.107 32.235 32.500 -0.263 0.000 0.718 49 K HN 0.383 nan 8.250 nan 0.000 0.438 50 G N -1.462 107.395 108.800 0.095 0.000 2.039 50 G HA2 -0.178 3.783 3.960 0.001 0.000 0.207 50 G HA3 -0.178 3.783 3.960 0.001 0.000 0.207 50 G C -1.185 173.743 174.900 0.046 0.000 1.133 50 G CA -0.245 44.895 45.100 0.066 0.000 1.296 50 G HN 0.092 nan 8.290 nan 0.000 0.459 51 V N 3.390 123.307 119.914 0.005 0.000 2.240 51 V HA 0.422 4.542 4.120 0.001 0.000 0.265 51 V C 0.340 176.413 176.094 -0.035 0.000 1.073 51 V CA -0.279 62.016 62.300 -0.008 0.000 0.857 51 V CB 0.194 32.008 31.823 -0.015 0.000 1.114 51 V HN 0.584 nan 8.190 nan 0.000 0.469 52 E N 2.411 122.586 120.200 -0.042 0.000 2.391 52 E HA 0.268 4.619 4.350 0.001 0.000 0.255 52 E C -0.001 176.562 176.600 -0.062 0.000 1.187 52 E CA -0.846 55.514 56.400 -0.066 0.000 0.941 52 E CB 1.149 30.798 29.700 -0.085 0.000 1.010 52 E HN 0.430 nan 8.360 nan 0.000 0.458 53 K N 0.865 121.219 120.400 -0.078 0.000 2.436 53 K HA -0.093 4.227 4.320 0.001 0.000 0.282 53 K C -0.990 175.585 176.600 -0.042 0.000 1.044 53 K CA 0.330 56.533 56.287 -0.141 0.000 1.028 53 K CB -0.074 32.345 32.500 -0.134 0.000 0.919 53 K HN 0.593 nan 8.250 nan 0.000 0.474 54 Y N 0.626 120.884 120.300 -0.071 0.000 4.936 54 Y HA -0.273 4.277 4.550 0.000 0.000 0.266 54 Y C 1.371 177.235 175.900 -0.059 0.000 0.909 54 Y CA 1.030 59.085 58.100 -0.075 0.000 1.828 54 Y CB -1.961 36.430 38.460 -0.116 0.000 1.283 54 Y HN 0.869 nan 8.280 nan 0.000 0.511 55 G N 0.271 109.098 108.800 0.045 0.000 2.480 55 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 55 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 55 G C -0.497 174.422 174.900 0.032 0.000 1.200 55 G CA 1.696 46.813 45.100 0.030 0.000 0.782 55 G HN 0.384 nan 8.290 nan 0.000 0.554 56 P HA -0.032 nan 4.420 nan 0.000 0.216 56 P C 1.456 178.784 177.300 0.046 0.000 1.150 56 P CA 1.388 64.500 63.100 0.019 0.000 0.837 56 P CB 0.034 31.731 31.700 -0.005 0.000 0.786 57 E N -0.503 119.734 120.200 0.061 0.000 2.072 57 E HA -0.087 4.264 4.350 0.001 0.000 0.191 57 E C 2.158 178.831 176.600 0.123 0.000 0.985 57 E CA 1.357 57.819 56.400 0.105 0.000 0.801 57 E CB -0.989 28.804 29.700 0.156 0.000 0.750 57 E HN 0.117 nan 8.360 nan 0.000 0.452 58 A N 0.316 123.190 122.820 0.091 0.000 1.933 58 A HA -0.194 4.127 4.320 0.001 0.000 0.218 58 A C 2.278 179.930 177.584 0.115 0.000 1.175 58 A CA 1.846 53.922 52.037 0.066 0.000 0.628 58 A CB -0.737 18.274 19.000 0.018 0.000 0.814 58 A HN 0.263 nan 8.150 nan 0.000 0.444 59 S N -0.464 115.287 115.700 0.085 0.000 2.406 59 S HA 0.070 4.540 4.470 0.001 0.000 0.228 59 S C 2.086 176.738 174.600 0.087 0.000 1.020 59 S CA 1.329 59.574 58.200 0.075 0.000 0.965 59 S CB -0.400 62.828 63.200 0.047 0.000 0.798 59 S HN 0.770 nan 8.310 nan 0.000 0.488 60 A N 0.393 123.271 122.820 0.096 0.000 1.969 60 A HA 0.090 4.411 4.320 0.001 0.000 0.218 60 A C 1.895 179.540 177.584 0.101 0.000 1.169 60 A CA 1.186 53.272 52.037 0.081 0.000 0.635 60 A CB -0.944 18.099 19.000 0.072 0.000 0.810 60 A HN 0.661 nan 8.150 nan 0.000 0.445 61 F N 1.297 121.251 119.950 0.007 0.000 2.102 61 F HA -0.144 4.384 4.527 0.001 0.000 0.298 61 F C 2.500 178.298 175.800 -0.004 0.000 1.105 61 F CA 2.326 60.327 58.000 0.003 0.000 1.239 61 F CB -0.632 38.370 39.000 0.004 0.000 0.991 61 F HN 0.197 nan 8.300 nan 0.000 0.474 62 T N 0.554 115.253 114.554 0.242 0.000 2.708 62 T HA -0.248 4.102 4.350 0.001 0.000 0.266 62 T C 1.959 176.665 174.700 0.011 0.000 1.037 62 T CA 1.769 63.940 62.100 0.119 0.000 1.146 62 T CB -0.363 68.573 68.868 0.115 0.000 0.865 62 T HN 0.240 nan 8.240 nan 0.000 0.435 63 K N 1.165 121.575 120.400 0.016 0.000 2.020 63 K HA -0.186 4.134 4.320 0.001 0.000 0.212 63 K C 2.232 178.805 176.600 -0.045 0.000 1.050 63 K CA 1.593 57.875 56.287 -0.008 0.000 0.929 63 K CB -0.077 32.426 32.500 0.006 0.000 0.714 63 K HN 0.211 nan 8.250 nan 0.000 0.443 64 K N 0.151 120.505 120.400 -0.077 0.000 2.057 64 K HA -0.152 4.168 4.320 0.001 0.000 0.207 64 K C 2.250 178.761 176.600 -0.147 0.000 1.049 64 K CA 1.804 58.023 56.287 -0.113 0.000 0.931 64 K CB -0.153 32.257 32.500 -0.152 0.000 0.714 64 K HN 0.282 nan 8.250 nan 0.000 0.440 65 M N 0.966 120.437 119.600 -0.215 0.000 2.175 65 M HA -0.153 4.328 4.480 0.001 0.000 0.264 65 M C 2.002 178.238 176.300 -0.107 0.000 1.063 65 M CA 1.490 56.665 55.300 -0.208 0.000 1.119 65 M CB 0.125 32.558 32.600 -0.278 0.000 1.377 65 M HN 0.084 nan 8.290 nan 0.000 0.415 66 V N -3.386 116.484 119.914 -0.073 0.000 2.788 66 V HA -0.058 4.062 4.120 0.001 0.000 0.251 66 V C 1.657 177.729 176.094 -0.037 0.000 1.068 66 V CA 1.464 63.737 62.300 -0.045 0.000 1.090 66 V CB -0.978 30.826 31.823 -0.032 0.000 0.710 66 V HN 0.455 nan 8.190 nan 0.000 0.467 67 E N 1.057 121.233 120.200 -0.039 0.000 2.208 67 E HA -0.088 4.262 4.350 0.001 0.000 0.193 67 E C 1.395 177.977 176.600 -0.031 0.000 0.988 67 E CA 1.047 57.430 56.400 -0.028 0.000 0.828 67 E CB -0.007 29.677 29.700 -0.026 0.000 0.763 67 E HN 0.613 nan 8.360 nan 0.000 0.478 68 N N 0.077 118.750 118.700 -0.044 0.000 2.268 68 N HA 0.097 4.838 4.740 0.001 0.000 0.204 68 N C -0.563 174.927 175.510 -0.034 0.000 1.124 68 N CA 0.071 53.096 53.050 -0.040 0.000 0.838 68 N CB 0.857 39.312 38.487 -0.054 0.000 0.994 68 N HN 0.000 nan 8.380 nan 0.000 0.489 69 A N 0.718 123.520 122.820 -0.030 0.000 2.316 69 A HA 0.267 4.587 4.320 0.001 0.000 0.284 69 A C 1.163 178.740 177.584 -0.012 0.000 1.115 69 A CA -0.397 51.628 52.037 -0.021 0.000 0.812 69 A CB 1.031 20.021 19.000 -0.018 0.000 1.064 69 A HN 0.070 nan 8.150 nan 0.000 0.489 70 K N 0.741 121.137 120.400 -0.007 0.000 2.116 70 K HA 0.014 4.334 4.320 0.001 0.000 0.203 70 K C -0.079 176.521 176.600 0.001 0.000 1.052 70 K CA 1.028 57.314 56.287 -0.003 0.000 0.952 70 K CB -0.013 32.486 32.500 -0.002 0.000 0.729 70 K HN 0.575 nan 8.250 nan 0.000 0.446 71 K N 1.064 121.466 120.400 0.003 0.000 2.443 71 K HA 0.382 4.702 4.320 0.001 0.000 0.252 71 K C -1.001 175.605 176.600 0.010 0.000 0.933 71 K CA -0.494 55.797 56.287 0.007 0.000 0.792 71 K CB 2.219 34.723 32.500 0.007 0.000 1.185 71 K HN -0.123 nan 8.250 nan 0.000 0.425 72 I N 2.677 123.250 120.570 0.006 0.000 2.441 72 I HA 0.345 4.515 4.170 0.001 0.000 0.295 72 I C -0.169 175.948 176.117 -0.000 0.000 0.994 72 I CA -0.499 60.801 61.300 -0.001 0.000 1.144 72 I CB 1.754 39.738 38.000 -0.027 0.000 1.314 72 I HN 0.660 nan 8.210 nan 0.000 0.445 73 E N 4.042 124.255 120.200 0.021 0.000 2.317 73 E HA 0.602 4.953 4.350 0.001 0.000 0.270 73 E C -1.107 175.483 176.600 -0.017 0.000 0.885 73 E CA -0.774 55.632 56.400 0.010 0.000 0.760 73 E CB 3.299 33.000 29.700 0.001 0.000 1.227 73 E HN 0.432 nan 8.360 nan 0.000 0.434 74 V N -0.981 118.856 119.914 -0.129 0.000 2.715 74 V HA 0.619 4.739 4.120 0.001 0.000 0.310 74 V C -0.540 175.441 176.094 -0.189 0.000 1.054 74 V CA -0.679 61.438 62.300 -0.306 0.000 0.928 74 V CB 1.783 33.135 31.823 -0.784 0.000 1.007 74 V HN 0.787 nan 8.190 nan 0.000 0.437 75 E N 2.721 122.859 120.200 -0.105 0.000 2.235 75 E HA 0.483 4.833 4.350 0.001 0.000 0.252 75 E C -1.495 175.107 176.600 0.003 0.000 0.886 75 E CA -0.649 55.783 56.400 0.052 0.000 0.767 75 E CB 1.149 31.093 29.700 0.407 0.000 1.205 75 E HN 0.668 nan 8.360 nan 0.000 0.421 76 F N 2.034 122.022 119.950 0.063 0.000 2.444 76 F HA 0.141 4.668 4.527 0.001 0.000 0.331 76 F C 1.343 177.220 175.800 0.128 0.000 1.167 76 F CA 0.137 58.173 58.000 0.061 0.000 1.262 76 F CB 0.505 39.525 39.000 0.033 0.000 1.196 76 F HN 0.472 nan 8.300 nan 0.000 0.583 77 D N 0.463 121.043 120.400 0.299 0.000 2.507 77 D HA 0.202 4.842 4.640 0.001 0.000 0.280 77 D C 0.613 177.021 176.300 0.181 0.000 1.219 77 D CA -0.227 53.924 54.000 0.251 0.000 1.085 77 D CB 0.922 41.845 40.800 0.204 0.000 1.134 77 D HN 0.420 nan 8.370 nan 0.000 0.583 78 K N -0.625 119.853 120.400 0.130 0.000 2.426 78 K HA 0.236 4.557 4.320 0.001 0.000 0.193 78 K C 0.962 177.605 176.600 0.071 0.000 1.028 78 K CA -0.113 56.231 56.287 0.094 0.000 1.047 78 K CB 0.606 33.150 32.500 0.073 0.000 0.821 78 K HN 0.266 nan 8.250 nan 0.000 0.513 79 G N 0.556 109.399 108.800 0.072 0.000 2.940 79 G HA2 0.129 4.090 3.960 0.001 0.000 0.164 79 G HA3 0.129 4.090 3.960 0.001 0.000 0.164 79 G C -0.929 173.990 174.900 0.031 0.000 1.326 79 G CA -0.667 44.462 45.100 0.049 0.000 1.020 79 G HN 0.059 nan 8.290 nan 0.000 0.586 80 Q N -0.126 119.685 119.800 0.018 0.000 2.315 80 Q HA 0.204 4.545 4.340 0.001 0.000 0.289 80 Q C 1.020 177.023 176.000 0.006 0.000 1.044 80 Q CA 0.474 56.273 55.803 -0.006 0.000 0.920 80 Q CB 1.048 29.777 28.738 -0.016 0.000 1.214 80 Q HN 0.402 nan 8.270 nan 0.000 0.392 81 R N 0.665 121.137 120.500 -0.046 0.000 2.312 81 R HA 0.070 4.410 4.340 0.001 0.000 0.205 81 R C 0.245 176.556 176.300 0.019 0.000 0.904 81 R CA 0.538 56.615 56.100 -0.039 0.000 1.052 81 R CB 0.482 30.517 30.300 -0.441 0.000 1.014 81 R HN 0.757 nan 8.270 nan 0.000 0.503 82 T N -1.092 113.446 114.554 -0.025 0.000 2.906 82 T HA 0.337 4.688 4.350 0.001 0.000 0.295 82 T C -0.658 174.026 174.700 -0.025 0.000 1.075 82 T CA -1.091 60.992 62.100 -0.028 0.000 1.005 82 T CB 2.527 71.360 68.868 -0.058 0.000 1.136 82 T HN -0.011 nan 8.240 nan 0.000 0.498 83 D N 0.211 120.602 120.400 -0.015 0.000 2.567 83 D HA 0.264 4.904 4.640 0.001 0.000 0.275 83 D C 1.223 177.485 176.300 -0.063 0.000 1.195 83 D CA -0.980 53.010 54.000 -0.017 0.000 1.087 83 D CB 0.657 41.483 40.800 0.043 0.000 1.165 83 D HN 0.751 nan 8.370 nan 0.000 0.609 84 K N -1.141 119.175 120.400 -0.141 0.000 2.439 84 K HA -0.091 4.230 4.320 0.001 0.000 0.197 84 K C 0.589 176.958 176.600 -0.385 0.000 1.041 84 K CA 0.789 56.903 56.287 -0.289 0.000 0.970 84 K CB -0.414 31.849 32.500 -0.395 0.000 0.773 84 K HN 0.374 nan 8.250 nan 0.000 0.479 85 Y N 0.483 120.755 120.300 -0.046 0.000 2.457 85 Y HA 0.260 4.810 4.550 0.001 0.000 0.263 85 Y C 1.416 177.286 175.900 -0.050 0.000 1.164 85 Y CA 0.213 58.286 58.100 -0.044 0.000 1.274 85 Y CB 0.948 39.383 38.460 -0.042 0.000 1.097 85 Y HN 0.359 nan 8.280 nan 0.000 0.523 86 G N 0.629 109.452 108.800 0.037 0.000 2.175 86 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 86 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 86 G C 0.264 175.143 174.900 -0.035 0.000 0.982 86 G CA -0.497 44.600 45.100 -0.006 0.000 0.641 86 G HN 0.301 nan 8.290 nan 0.000 0.527 87 R N 0.636 121.130 120.500 -0.011 0.000 2.390 87 R HA 0.487 4.828 4.340 0.001 0.000 0.291 87 R C 1.134 177.340 176.300 -0.157 0.000 1.070 87 R CA 0.060 56.104 56.100 -0.092 0.000 1.014 87 R CB 0.812 31.096 30.300 -0.027 0.000 1.007 87 R HN 0.299 nan 8.270 nan 0.000 0.466 88 G N 2.862 111.419 108.800 -0.406 0.000 2.414 88 G HA2 0.154 4.115 3.960 0.001 0.000 0.236 88 G HA3 0.154 4.115 3.960 0.001 0.000 0.236 88 G C -0.226 174.645 174.900 -0.050 0.000 1.293 88 G CA -0.458 44.410 45.100 -0.387 0.000 0.869 88 G HN 0.390 nan 8.290 nan 0.000 0.556 89 L N 2.018 123.333 121.223 0.153 0.000 2.276 89 L HA 0.658 4.999 4.340 0.001 0.000 0.286 89 L C 0.402 177.303 176.870 0.051 0.000 1.024 89 L CA -0.371 54.526 54.840 0.096 0.000 0.826 89 L CB 1.197 43.298 42.059 0.070 0.000 1.211 89 L HN 0.713 nan 8.230 nan 0.000 0.422 90 A N 2.676 125.438 122.820 -0.098 0.000 2.610 90 A HA 0.732 5.053 4.320 0.001 0.000 0.291 90 A C -1.851 175.508 177.584 -0.375 0.000 1.086 90 A CA -0.538 51.322 52.037 -0.295 0.000 0.677 90 A CB 1.039 19.793 19.000 -0.410 0.000 1.278 90 A HN 0.423 nan 8.150 nan 0.000 0.414 91 Y N 0.929 121.189 120.300 -0.068 0.000 2.313 91 Y HA 0.549 5.099 4.550 0.001 0.000 0.332 91 Y C 0.390 176.152 175.900 -0.230 0.000 1.071 91 Y CA -0.559 57.470 58.100 -0.119 0.000 1.169 91 Y CB 0.891 39.345 38.460 -0.009 0.000 1.192 91 Y HN 0.340 nan 8.280 nan 0.000 0.487 92 I N 4.174 124.625 120.570 -0.199 0.000 2.404 92 I HA 0.248 4.419 4.170 0.001 0.000 0.293 92 I C -0.924 175.013 176.117 -0.299 0.000 0.992 92 I CA -1.504 59.673 61.300 -0.205 0.000 1.149 92 I CB 1.049 38.937 38.000 -0.187 0.000 1.315 92 I HN 0.543 nan 8.210 nan 0.000 0.446 93 Y N 3.639 123.899 120.300 -0.067 0.000 2.364 93 Y HA 0.639 5.190 4.550 0.001 0.000 0.340 93 Y C 0.389 176.261 175.900 -0.048 0.000 0.975 93 Y CA -0.891 57.183 58.100 -0.043 0.000 1.089 93 Y CB 2.028 40.465 38.460 -0.037 0.000 1.192 93 Y HN 0.618 nan 8.280 nan 0.000 0.454 94 A N 2.549 125.420 122.820 0.086 0.000 2.267 94 A HA 0.503 4.824 4.320 0.001 0.000 0.315 94 A C -0.428 177.184 177.584 0.047 0.000 1.297 94 A CA -0.717 51.341 52.037 0.035 0.000 0.865 94 A CB 0.036 19.029 19.000 -0.011 0.000 1.165 94 A HN 0.897 nan 8.150 nan 0.000 0.513 95 D N 2.125 122.548 120.400 0.038 0.000 2.686 95 D HA -0.219 4.422 4.640 0.001 0.000 0.235 95 D C 1.240 177.568 176.300 0.047 0.000 1.160 95 D CA 2.521 56.539 54.000 0.030 0.000 0.645 95 D CB -1.186 39.621 40.800 0.012 0.000 1.039 95 D HN 1.838 nan 8.370 nan 0.000 0.423 96 G N -0.725 108.121 108.800 0.077 0.000 2.234 96 G HA2 -0.374 3.587 3.960 0.001 0.000 0.260 96 G HA3 -0.374 3.587 3.960 0.001 0.000 0.260 96 G C 0.322 175.336 174.900 0.189 0.000 0.987 96 G CA 0.690 45.838 45.100 0.081 0.000 0.625 96 G HN 0.486 nan 8.290 nan 0.000 0.532 97 K N 0.499 121.005 120.400 0.176 0.000 2.213 97 K HA 0.597 4.917 4.320 0.001 0.000 0.270 97 K C 0.376 177.019 176.600 0.071 0.000 1.002 97 K CA -0.657 55.709 56.287 0.132 0.000 0.868 97 K CB 1.503 34.039 32.500 0.061 0.000 1.093 97 K HN 0.210 nan 8.250 nan 0.000 0.454 98 M N 4.446 124.016 119.600 -0.049 0.000 2.227 98 M HA -0.007 4.474 4.480 0.001 0.000 0.349 98 M C 0.662 176.841 176.300 -0.201 0.000 1.443 98 M CA 0.008 55.053 55.300 -0.425 0.000 1.110 98 M CB 0.898 33.164 32.600 -0.557 0.000 1.773 98 M HN 0.525 nan 8.290 nan 0.000 0.463 99 V N 4.829 124.634 119.914 -0.181 0.000 2.427 99 V HA -0.281 3.840 4.120 0.001 0.000 0.248 99 V C 1.599 177.682 176.094 -0.019 0.000 1.051 99 V CA 2.056 64.334 62.300 -0.037 0.000 1.048 99 V CB -1.051 30.753 31.823 -0.031 0.000 0.666 99 V HN 0.826 nan 8.190 nan 0.000 0.456 100 N N 0.267 118.920 118.700 -0.079 0.000 2.120 100 N HA -0.178 4.563 4.740 0.001 0.000 0.188 100 N C 1.902 177.378 175.510 -0.057 0.000 1.024 100 N CA 1.329 54.358 53.050 -0.034 0.000 0.852 100 N CB -0.342 38.161 38.487 0.027 0.000 1.003 100 N HN 0.476 nan 8.380 nan 0.000 0.424 101 E N 0.875 121.009 120.200 -0.111 0.000 2.072 101 E HA -0.048 4.303 4.350 0.001 0.000 0.191 101 E C 1.779 178.327 176.600 -0.087 0.000 0.985 101 E CA 0.908 57.215 56.400 -0.154 0.000 0.801 101 E CB -0.120 29.433 29.700 -0.244 0.000 0.750 101 E HN 0.318 nan 8.360 nan 0.000 0.452 102 A N 1.763 124.575 122.820 -0.013 0.000 1.908 102 A HA -0.163 4.157 4.320 0.001 0.000 0.218 102 A C 2.311 179.851 177.584 -0.072 0.000 1.181 102 A CA 1.092 53.175 52.037 0.076 0.000 0.627 102 A CB -0.590 18.577 19.000 0.279 0.000 0.818 102 A HN 0.282 nan 8.150 nan 0.000 0.445 103 L N -0.366 120.791 121.223 -0.109 0.000 2.042 103 L HA -0.155 4.186 4.340 0.001 0.000 0.210 103 L C 2.644 179.372 176.870 -0.237 0.000 1.076 103 L CA 1.633 56.289 54.840 -0.307 0.000 0.749 103 L CB -1.243 40.726 42.059 -0.149 0.000 0.893 103 L HN 0.280 nan 8.230 nan 0.000 0.432 104 V N -0.373 119.468 119.914 -0.122 0.000 2.427 104 V HA -0.217 3.903 4.120 0.001 0.000 0.248 104 V C 2.679 178.746 176.094 -0.046 0.000 1.051 104 V CA 1.319 63.584 62.300 -0.058 0.000 1.048 104 V CB -0.540 31.258 31.823 -0.042 0.000 0.666 104 V HN 0.367 nan 8.190 nan 0.000 0.456 105 R N 0.425 120.878 120.500 -0.079 0.000 2.120 105 R HA -0.120 4.221 4.340 0.001 0.000 0.234 105 R C 2.011 178.276 176.300 -0.057 0.000 1.123 105 R CA 1.400 57.468 56.100 -0.053 0.000 0.975 105 R CB -0.410 29.868 30.300 -0.037 0.000 0.866 105 R HN 0.386 nan 8.270 nan 0.000 0.446 106 Q N -0.632 119.084 119.800 -0.139 0.000 2.403 106 Q HA 0.209 4.550 4.340 0.001 0.000 0.203 106 Q C 0.493 176.398 176.000 -0.158 0.000 0.932 106 Q CA 0.791 56.487 55.803 -0.178 0.000 0.945 106 Q CB 0.454 28.949 28.738 -0.406 0.000 1.045 106 Q HN 0.557 nan 8.270 nan 0.000 0.511 107 G N 1.161 109.912 108.800 -0.083 0.000 2.221 107 G HA2 -0.254 3.706 3.960 0.001 0.000 0.265 107 G HA3 -0.254 3.706 3.960 0.001 0.000 0.265 107 G C 0.446 175.145 174.900 -0.335 0.000 1.041 107 G CA 0.430 45.480 45.100 -0.082 0.000 0.807 107 G HN 0.421 nan 8.290 nan 0.000 0.502 108 L N -0.736 120.305 121.223 -0.303 0.000 2.808 108 L HA 0.647 4.987 4.340 0.001 0.000 0.246 108 L C 1.078 177.809 176.870 -0.231 0.000 1.153 108 L CA 0.606 55.255 54.840 -0.317 0.000 0.956 108 L CB 0.294 42.139 42.059 -0.358 0.000 1.270 108 L HN 0.623 nan 8.230 nan 0.000 0.528 109 A N -0.217 122.489 122.820 -0.191 0.000 2.604 109 A HA 0.625 4.946 4.320 0.001 0.000 0.295 109 A C -1.180 176.372 177.584 -0.052 0.000 1.067 109 A CA -0.699 51.269 52.037 -0.115 0.000 0.683 109 A CB 1.576 20.533 19.000 -0.072 0.000 1.281 109 A HN -0.041 nan 8.150 nan 0.000 0.407 110 K N 0.531 120.919 120.400 -0.020 0.000 2.123 110 K HA 0.598 4.918 4.320 0.001 0.000 0.248 110 K C -0.623 176.023 176.600 0.078 0.000 0.969 110 K CA -0.776 55.565 56.287 0.090 0.000 0.882 110 K CB 2.054 34.600 32.500 0.076 0.000 1.080 110 K HN 0.420 nan 8.250 nan 0.000 0.441 111 V N 2.407 122.379 119.914 0.097 0.000 2.572 111 V HA 0.067 4.187 4.120 0.001 0.000 0.291 111 V C 0.640 176.768 176.094 0.056 0.000 1.039 111 V CA -0.159 62.176 62.300 0.058 0.000 1.055 111 V CB 0.797 32.643 31.823 0.037 0.000 0.969 111 V HN 0.907 nan 8.190 nan 0.000 0.482 112 A N 4.725 127.575 122.820 0.050 0.000 2.310 112 A HA 0.392 4.712 4.320 0.001 0.000 0.260 112 A C -0.347 177.262 177.584 0.042 0.000 1.112 112 A CA -0.275 51.802 52.037 0.068 0.000 0.804 112 A CB 0.031 19.081 19.000 0.082 0.000 1.081 112 A HN 0.788 nan 8.150 nan 0.000 0.499 113 Y N 0.190 120.447 120.300 -0.073 0.000 2.511 113 Y HA 0.357 4.907 4.550 0.001 0.000 0.332 113 Y C 0.140 175.811 175.900 -0.382 0.000 1.177 113 Y CA 0.557 58.534 58.100 -0.204 0.000 1.422 113 Y CB 0.486 38.816 38.460 -0.216 0.000 1.271 113 Y HN 0.366 nan 8.280 nan 0.000 0.550 114 V N 7.104 126.557 119.914 -0.770 0.000 2.539 114 V HA 0.177 4.298 4.120 0.001 0.000 0.292 114 V C -1.141 174.611 176.094 -0.570 0.000 1.045 114 V CA -0.685 61.324 62.300 -0.485 0.000 0.945 114 V CB 1.069 32.719 31.823 -0.288 0.000 0.993 114 V HN 0.587 nan 8.190 nan 0.000 0.464 115 Y N 2.791 123.100 120.300 0.015 0.000 2.376 115 Y HA 0.472 5.022 4.550 0.001 0.000 0.326 115 Y C 0.305 176.222 175.900 0.029 0.000 0.970 115 Y CA -0.935 57.193 58.100 0.046 0.000 1.248 115 Y CB 1.211 39.721 38.460 0.082 0.000 1.117 115 Y HN 0.491 nan 8.280 nan 0.000 0.476 116 K N 4.671 125.152 120.400 0.135 0.000 2.355 116 K HA 0.143 4.464 4.320 0.001 0.000 0.270 116 K C -1.711 174.951 176.600 0.103 0.000 1.003 116 K CA -1.179 55.163 56.287 0.092 0.000 0.957 116 K CB 0.506 33.039 32.500 0.055 0.000 0.939 116 K HN 0.346 nan 8.250 nan 0.000 0.482 117 P HA 0.108 nan 4.420 nan 0.000 0.254 117 P C -0.960 176.388 177.300 0.081 0.000 1.494 117 P CA -0.047 63.094 63.100 0.067 0.000 0.961 117 P CB 0.272 32.005 31.700 0.054 0.000 1.493 118 N N 2.813 121.574 118.700 0.102 0.000 3.124 118 N HA 0.048 4.789 4.740 0.001 0.000 0.284 118 N C 0.335 175.918 175.510 0.122 0.000 1.209 118 N CA 0.109 53.225 53.050 0.110 0.000 1.149 118 N CB -0.450 38.099 38.487 0.103 0.000 1.434 118 N HN 0.279 nan 8.380 nan 0.000 0.529 119 N N -1.409 117.358 118.700 0.111 0.000 2.361 119 N HA 0.026 4.767 4.740 0.001 0.000 0.253 119 N C 0.395 175.945 175.510 0.068 0.000 1.413 119 N CA -0.274 52.838 53.050 0.103 0.000 0.821 119 N CB -0.345 38.170 38.487 0.046 0.000 1.380 119 N HN -0.162 nan 8.380 nan 0.000 0.493 120 T N -0.087 114.489 114.554 0.036 0.000 2.720 120 T HA -0.112 4.238 4.350 0.001 0.000 0.268 120 T C 0.592 175.159 174.700 -0.221 0.000 1.037 120 T CA 1.356 63.371 62.100 -0.141 0.000 1.144 120 T CB -0.291 68.422 68.868 -0.257 0.000 0.864 120 T HN 0.420 nan 8.240 nan 0.000 0.444 121 H N 0.751 119.808 119.070 -0.021 0.000 2.567 121 H HA 0.293 4.849 4.556 0.001 0.000 0.294 121 H C 1.809 177.155 175.328 0.029 0.000 1.050 121 H CA -0.100 55.904 56.048 -0.074 0.000 1.168 121 H CB -0.094 29.467 29.762 -0.336 0.000 1.422 121 H HN 0.565 nan 8.280 nan 0.000 0.562 122 E N 0.835 121.109 120.200 0.124 0.000 2.051 122 E HA -0.174 4.176 4.350 0.001 0.000 0.192 122 E C 1.773 178.415 176.600 0.070 0.000 0.991 122 E CA 0.757 57.210 56.400 0.087 0.000 0.799 122 E CB 0.391 30.114 29.700 0.039 0.000 0.748 122 E HN 0.268 nan 8.360 nan 0.000 0.449 123 Q N -0.288 119.557 119.800 0.074 0.000 2.119 123 Q HA -0.188 4.153 4.340 0.001 0.000 0.201 123 Q C 2.103 178.172 176.000 0.115 0.000 0.972 123 Q CA 1.429 57.271 55.803 0.065 0.000 0.847 123 Q CB -0.313 28.454 28.738 0.049 0.000 0.903 123 Q HN 0.431 nan 8.270 nan 0.000 0.433 124 H N 0.826 119.908 119.070 0.021 0.000 2.319 124 H HA -0.058 4.498 4.556 0.001 0.000 0.299 124 H C 2.024 177.351 175.328 -0.003 0.000 1.092 124 H CA 1.552 57.603 56.048 0.005 0.000 1.302 124 H CB -0.383 29.380 29.762 0.001 0.000 1.373 124 H HN 0.136 nan 8.280 nan 0.000 0.497 125 L N -0.232 120.937 121.223 -0.090 0.000 2.046 125 L HA -0.148 4.192 4.340 0.001 0.000 0.208 125 L C 2.828 179.658 176.870 -0.067 0.000 1.077 125 L CA 1.367 56.120 54.840 -0.145 0.000 0.747 125 L CB -0.361 41.673 42.059 -0.042 0.000 0.896 125 L HN 0.244 nan 8.230 nan 0.000 0.432 126 R N 0.117 120.607 120.500 -0.016 0.000 2.148 126 R HA -0.144 4.196 4.340 0.001 0.000 0.227 126 R C 2.267 178.549 176.300 -0.030 0.000 1.103 126 R CA 1.050 57.138 56.100 -0.021 0.000 0.983 126 R CB -0.065 30.227 30.300 -0.015 0.000 0.874 126 R HN 0.344 nan 8.270 nan 0.000 0.451 127 K N -0.188 120.212 120.400 0.001 0.000 2.057 127 K HA -0.026 4.295 4.320 0.001 0.000 0.206 127 K C 2.118 178.707 176.600 -0.019 0.000 1.050 127 K CA 1.475 57.767 56.287 0.008 0.000 0.935 127 K CB 0.071 32.614 32.500 0.072 0.000 0.715 127 K HN -0.008 nan 8.250 nan 0.000 0.439 128 S N 0.986 116.661 115.700 -0.043 0.000 2.383 128 S HA -0.168 4.303 4.470 0.001 0.000 0.227 128 S C 1.860 176.421 174.600 -0.064 0.000 1.026 128 S CA 1.078 59.241 58.200 -0.062 0.000 0.981 128 S CB -0.110 63.018 63.200 -0.120 0.000 0.818 128 S HN 0.346 nan 8.310 nan 0.000 0.472 129 E N 1.304 121.466 120.200 -0.064 0.000 2.110 129 E HA -0.128 4.223 4.350 0.001 0.000 0.193 129 E C 2.126 178.603 176.600 -0.205 0.000 0.988 129 E CA 0.937 57.297 56.400 -0.066 0.000 0.804 129 E CB -0.208 29.478 29.700 -0.023 0.000 0.745 129 E HN 0.493 nan 8.360 nan 0.000 0.458 130 A N 0.667 123.383 122.820 -0.173 0.000 1.972 130 A HA -0.235 4.086 4.320 0.001 0.000 0.219 130 A C 2.077 179.543 177.584 -0.196 0.000 1.169 130 A CA 1.677 53.585 52.037 -0.215 0.000 0.635 130 A CB -0.486 18.430 19.000 -0.140 0.000 0.810 130 A HN 0.262 nan 8.150 nan 0.000 0.446 131 Q N -0.171 119.552 119.800 -0.127 0.000 2.079 131 Q HA 0.044 4.384 4.340 0.001 0.000 0.200 131 Q C 2.032 177.970 176.000 -0.104 0.000 0.974 131 Q CA 1.990 57.737 55.803 -0.094 0.000 0.840 131 Q CB -0.585 28.123 28.738 -0.049 0.000 0.898 131 Q HN 0.535 nan 8.270 nan 0.000 0.430 132 A N 0.427 123.185 122.820 -0.102 0.000 1.969 132 A HA -0.171 4.150 4.320 0.001 0.000 0.218 132 A C 1.878 179.374 177.584 -0.148 0.000 1.169 132 A CA 1.481 53.493 52.037 -0.042 0.000 0.635 132 A CB -0.360 18.687 19.000 0.078 0.000 0.810 132 A HN 0.358 nan 8.150 nan 0.000 0.445 133 K N -0.140 119.965 120.400 -0.492 0.000 2.062 133 K HA -0.144 4.176 4.320 0.001 0.000 0.205 133 K C 2.139 178.574 176.600 -0.276 0.000 1.051 133 K CA 1.578 57.446 56.287 -0.698 0.000 0.941 133 K CB -0.176 31.721 32.500 -1.005 0.000 0.719 133 K HN 0.575 nan 8.250 nan 0.000 0.440 134 K N 1.951 122.220 120.400 -0.218 0.000 2.211 134 K HA -0.136 4.184 4.320 0.001 0.000 0.203 134 K C 1.262 177.821 176.600 -0.068 0.000 1.050 134 K CA 1.492 57.705 56.287 -0.122 0.000 0.945 134 K CB 0.120 32.557 32.500 -0.106 0.000 0.732 134 K HN 0.109 nan 8.250 nan 0.000 0.451 135 E N 0.769 120.936 120.200 -0.056 0.000 2.489 135 E HA 0.021 4.372 4.350 0.001 0.000 0.193 135 E C -0.613 175.996 176.600 0.014 0.000 1.057 135 E CA -0.041 56.350 56.400 -0.015 0.000 0.866 135 E CB 0.179 29.875 29.700 -0.007 0.000 0.916 135 E HN 0.210 nan 8.360 nan 0.000 0.500 136 K N 0.932 121.349 120.400 0.028 0.000 3.278 136 K HA -0.198 4.123 4.320 0.001 0.000 0.270 136 K C -0.731 175.932 176.600 0.104 0.000 0.955 136 K CA 0.174 56.518 56.287 0.094 0.000 0.723 136 K CB -1.454 31.085 32.500 0.063 0.000 1.382 136 K HN 0.214 nan 8.250 nan 0.000 0.461 137 L N 1.049 122.348 121.223 0.126 0.000 2.326 137 L HA 0.182 4.522 4.340 0.001 0.000 0.278 137 L C 1.449 178.285 176.870 -0.056 0.000 1.092 137 L CA -0.516 54.354 54.840 0.050 0.000 0.810 137 L CB 0.834 42.915 42.059 0.036 0.000 1.153 137 L HN 0.391 nan 8.230 nan 0.000 0.439 138 N N 1.452 120.052 118.700 -0.167 0.000 1.613 138 N HA -0.333 4.407 4.740 0.001 0.000 0.146 138 N C 1.163 176.123 175.510 -0.918 0.000 0.527 138 N CA 2.082 54.804 53.050 -0.546 0.000 1.174 138 N CB -0.676 37.458 38.487 -0.589 0.000 1.340 138 N HN 0.507 nan 8.380 nan 0.000 0.437 139 I N 0.223 120.106 120.570 -1.146 0.000 2.315 139 I HA -0.206 3.964 4.170 0.001 0.000 0.251 139 I C 1.911 177.617 176.117 -0.684 0.000 1.125 139 I CA 1.371 62.075 61.300 -0.994 0.000 1.392 139 I CB -1.019 36.300 38.000 -1.135 0.000 1.065 139 I HN 0.444 nan 8.210 nan 0.000 0.424 140 W N 1.024 122.201 121.300 -0.205 0.000 3.388 140 W HA 0.109 4.769 4.660 0.000 0.000 0.324 140 W C 1.558 178.034 176.519 -0.070 0.000 1.250 140 W CA -0.290 56.989 57.345 -0.110 0.000 1.809 140 W CB -0.196 29.204 29.460 -0.100 0.000 1.083 140 W HN 0.018 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.746 115.700 0.076 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 0.000 0.327 141 S CA 0.000 58.249 58.200 0.082 0.000 1.107 141 S CB 0.000 63.242 63.200 0.071 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517