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 1yce_1_a DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 D N 0.734 121.193 120.400 0.099 0.000 2.387 2 D HA 0.363 5.003 4.640 0.000 0.000 0.251 2 D C 0.745 177.097 176.300 0.087 0.000 1.141 2 D CA -0.594 53.458 54.000 0.087 0.000 0.987 2 D CB 0.798 41.652 40.800 0.090 0.000 1.116 2 D HN 0.515 nan 8.370 nan 0.000 0.491 3 M N 0.231 119.870 119.600 0.065 0.000 2.117 3 M HA 0.023 4.503 4.480 0.000 0.000 0.262 3 M C 1.571 177.920 176.300 0.082 0.000 1.065 3 M CA 1.131 56.465 55.300 0.056 0.000 1.114 3 M CB -0.986 31.638 32.600 0.041 0.000 1.361 3 M HN 0.626 nan 8.290 nan 0.000 0.408 4 L N -0.709 120.569 121.223 0.092 0.000 2.046 4 L HA -0.167 4.173 4.340 0.000 0.000 0.208 4 L C 2.256 179.221 176.870 0.159 0.000 1.077 4 L CA 1.804 56.699 54.840 0.092 0.000 0.747 4 L CB -1.031 41.061 42.059 0.056 0.000 0.896 4 L HN 0.397 nan 8.230 nan 0.000 0.432 5 F N -0.393 119.556 119.950 -0.001 0.000 2.091 5 F HA -0.356 4.171 4.527 0.000 0.000 0.299 5 F C 2.340 178.137 175.800 -0.005 0.000 1.103 5 F CA 1.091 59.089 58.000 -0.004 0.000 1.228 5 F CB -0.057 38.940 39.000 -0.005 0.000 0.984 5 F HN 0.251 nan 8.300 nan 0.000 0.477 6 A N 0.389 123.292 122.820 0.139 0.000 1.865 6 A HA -0.251 4.069 4.320 0.000 0.000 0.217 6 A C 2.121 179.738 177.584 0.055 0.000 1.191 6 A CA 1.967 54.011 52.037 0.010 0.000 0.623 6 A CB -0.794 18.200 19.000 -0.009 0.000 0.826 6 A HN 0.389 nan 8.150 nan 0.000 0.444 7 K N -1.072 119.374 120.400 0.076 0.000 2.009 7 K HA -0.142 4.178 4.320 0.000 0.000 0.210 7 K C 2.218 178.863 176.600 0.074 0.000 1.049 7 K CA 1.894 58.222 56.287 0.068 0.000 0.929 7 K CB -0.615 31.921 32.500 0.061 0.000 0.714 7 K HN 0.506 nan 8.250 nan 0.000 0.440 8 T N 1.266 115.882 114.554 0.102 0.000 2.635 8 T HA -0.157 4.193 4.350 0.000 0.000 0.267 8 T C 1.931 176.688 174.700 0.096 0.000 1.040 8 T CA 1.753 63.912 62.100 0.097 0.000 1.156 8 T CB -0.377 68.565 68.868 0.123 0.000 0.863 8 T HN 0.239 nan 8.240 nan 0.000 0.430 9 V N 0.563 120.557 119.914 0.133 0.000 2.594 9 V HA -0.049 4.071 4.120 0.000 0.000 0.253 9 V C 2.219 178.320 176.094 0.012 0.000 1.069 9 V CA 1.436 63.783 62.300 0.079 0.000 1.082 9 V CB -0.612 31.254 31.823 0.071 0.000 0.680 9 V HN 0.348 nan 8.190 nan 0.000 0.469 10 V N -0.238 119.681 119.914 0.009 0.000 2.788 10 V HA -0.007 4.113 4.120 0.000 0.000 0.251 10 V C 2.332 178.441 176.094 0.025 0.000 1.068 10 V CA 1.852 64.138 62.300 -0.024 0.000 1.090 10 V CB 0.028 31.838 31.823 -0.021 0.000 0.710 10 V HN 0.554 nan 8.190 nan 0.000 0.467 11 L N -0.378 120.873 121.223 0.046 0.000 2.095 11 L HA -0.014 4.326 4.340 0.000 0.000 0.204 11 L C 2.741 179.627 176.870 0.027 0.000 1.080 11 L CA 1.380 56.247 54.840 0.045 0.000 0.759 11 L CB -0.862 41.218 42.059 0.035 0.000 0.914 11 L HN 0.338 nan 8.230 nan 0.000 0.439 12 A N 0.476 123.309 122.820 0.022 0.000 1.865 12 A HA -0.213 4.107 4.320 0.000 0.000 0.217 12 A C 2.543 180.131 177.584 0.007 0.000 1.191 12 A CA 1.972 54.018 52.037 0.015 0.000 0.623 12 A CB -0.822 18.190 19.000 0.020 0.000 0.826 12 A HN 0.390 nan 8.150 nan 0.000 0.444 13 A N -0.713 122.104 122.820 -0.004 0.000 1.902 13 A HA -0.087 4.233 4.320 0.000 0.000 0.217 13 A C 2.444 180.028 177.584 -0.000 0.000 1.181 13 A CA 2.129 54.154 52.037 -0.020 0.000 0.623 13 A CB -0.964 17.998 19.000 -0.064 0.000 0.818 13 A HN 0.460 nan 8.150 nan 0.000 0.443 14 S N -0.146 115.570 115.700 0.027 0.000 2.359 14 S HA -0.169 4.301 4.470 0.000 0.000 0.223 14 S C 2.346 176.976 174.600 0.049 0.000 1.039 14 S CA 1.485 59.734 58.200 0.082 0.000 1.042 14 S CB -0.631 62.649 63.200 0.133 0.000 0.915 14 S HN 0.876 nan 8.310 nan 0.000 0.439 15 A N 0.833 123.667 122.820 0.024 0.000 1.958 15 A HA -0.127 4.193 4.320 0.000 0.000 0.221 15 A C 2.303 179.895 177.584 0.013 0.000 1.178 15 A CA 1.907 53.949 52.037 0.009 0.000 0.642 15 A CB -0.882 18.117 19.000 -0.001 0.000 0.816 15 A HN 0.386 nan 8.150 nan 0.000 0.453 16 V N -0.504 119.418 119.914 0.014 0.000 2.488 16 V HA -0.087 4.033 4.120 0.000 0.000 0.246 16 V C 2.777 178.884 176.094 0.020 0.000 1.046 16 V CA 1.596 63.904 62.300 0.013 0.000 1.053 16 V CB -1.327 30.500 31.823 0.006 0.000 0.679 16 V HN 0.610 nan 8.190 nan 0.000 0.458 17 G N -0.062 108.756 108.800 0.030 0.000 2.422 17 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 17 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 17 G C 1.738 176.665 174.900 0.045 0.000 1.146 17 G CA 1.124 46.250 45.100 0.043 0.000 0.769 17 G HN 0.588 nan 8.290 nan 0.000 0.547 18 A N 0.769 123.614 122.820 0.041 0.000 1.872 18 A HA 0.236 4.556 4.320 0.000 0.000 0.214 18 A C 2.703 180.307 177.584 0.033 0.000 1.187 18 A CA 1.996 54.056 52.037 0.038 0.000 0.614 18 A CB -1.019 17.997 19.000 0.026 0.000 0.826 18 A HN 0.484 nan 8.150 nan 0.000 0.442 19 G N -0.940 107.875 108.800 0.025 0.000 2.404 19 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 19 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 19 G C 1.570 176.484 174.900 0.023 0.000 1.174 19 G CA 1.640 46.753 45.100 0.022 0.000 0.780 19 G HN 0.417 nan 8.290 nan 0.000 0.537 20 T N 2.020 116.588 114.554 0.023 0.000 2.665 20 T HA -0.153 4.197 4.350 0.000 0.000 0.268 20 T C 2.765 177.481 174.700 0.028 0.000 1.035 20 T CA 1.779 63.893 62.100 0.022 0.000 1.151 20 T CB -0.489 68.391 68.868 0.022 0.000 0.862 20 T HN 0.391 nan 8.240 nan 0.000 0.438 21 A N 1.711 124.551 122.820 0.035 0.000 1.978 21 A HA -0.071 4.249 4.320 0.000 0.000 0.220 21 A C 2.209 179.816 177.584 0.038 0.000 1.170 21 A CA 1.358 53.421 52.037 0.042 0.000 0.636 21 A CB -0.570 18.461 19.000 0.051 0.000 0.810 21 A HN 0.362 nan 8.150 nan 0.000 0.448 22 M N -0.602 119.018 119.600 0.033 0.000 2.557 22 M HA 0.088 4.568 4.480 0.000 0.000 0.259 22 M C 1.642 177.955 176.300 0.021 0.000 1.086 22 M CA 0.712 56.029 55.300 0.028 0.000 1.096 22 M CB -1.043 31.573 32.600 0.027 0.000 1.424 22 M HN 0.418 nan 8.290 nan 0.000 0.488 23 I N 0.340 120.923 120.570 0.021 0.000 2.756 23 I HA -0.193 3.977 4.170 0.000 0.000 0.262 23 I C 2.460 178.586 176.117 0.015 0.000 1.225 23 I CA 0.582 61.892 61.300 0.016 0.000 1.472 23 I CB -0.489 37.521 38.000 0.016 0.000 1.094 23 I HN 0.203 nan 8.210 nan 0.000 0.454 24 A N 1.032 123.863 122.820 0.018 0.000 2.024 24 A HA -0.138 4.182 4.320 0.000 0.000 0.220 24 A C 2.426 180.012 177.584 0.003 0.000 1.164 24 A CA 1.625 53.670 52.037 0.015 0.000 0.643 24 A CB -1.289 17.726 19.000 0.025 0.000 0.806 24 A HN 0.462 nan 8.150 nan 0.000 0.451 25 G N -0.045 108.757 108.800 0.004 0.000 2.527 25 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 25 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 25 G C 1.336 176.235 174.900 -0.001 0.000 1.117 25 G CA 0.965 46.063 45.100 -0.002 0.000 0.759 25 G HN 0.547 nan 8.290 nan 0.000 0.556 26 I N 0.952 121.523 120.570 0.002 0.000 2.286 26 I HA -0.102 4.068 4.170 0.000 0.000 0.248 26 I C 2.972 179.088 176.117 -0.000 0.000 1.115 26 I CA 1.012 62.314 61.300 0.002 0.000 1.392 26 I CB -0.266 37.736 38.000 0.004 0.000 1.065 26 I HN 0.253 nan 8.210 nan 0.000 0.418 27 G N 1.432 110.229 108.800 -0.005 0.000 2.404 27 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 27 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 27 G C -0.578 174.316 174.900 -0.010 0.000 1.189 27 G CA 0.472 45.567 45.100 -0.008 0.000 0.789 27 G HN 0.286 nan 8.290 nan 0.000 0.533 28 P HA -0.021 nan 4.420 nan 0.000 0.219 28 P C 1.977 179.276 177.300 -0.002 0.000 1.146 28 P CA 1.633 64.724 63.100 -0.016 0.000 0.808 28 P CB -0.265 31.418 31.700 -0.030 0.000 0.779 29 G N -0.813 107.988 108.800 0.002 0.000 2.430 29 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 29 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 29 G C 1.532 176.445 174.900 0.021 0.000 1.146 29 G CA 0.326 45.431 45.100 0.010 0.000 0.793 29 G HN 0.133 nan 8.290 nan 0.000 0.537 30 V N 1.551 121.477 119.914 0.020 0.000 2.244 30 V HA -0.028 4.092 4.120 0.000 0.000 0.244 30 V C 3.128 179.254 176.094 0.053 0.000 1.042 30 V CA 2.146 64.463 62.300 0.030 0.000 1.006 30 V CB -1.136 30.694 31.823 0.012 0.000 0.641 30 V HN 0.388 nan 8.190 nan 0.000 0.446 31 G N -1.058 107.763 108.800 0.035 0.000 2.433 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 31 G C 1.485 176.445 174.900 0.100 0.000 1.186 31 G CA 0.907 46.038 45.100 0.052 0.000 0.779 31 G HN 0.549 nan 8.290 nan 0.000 0.543 32 Q N 0.053 119.888 119.800 0.058 0.000 2.077 32 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 32 Q C 2.818 178.854 176.000 0.060 0.000 0.989 32 Q CA 1.332 57.165 55.803 0.051 0.000 0.853 32 Q CB -0.544 28.207 28.738 0.022 0.000 0.907 32 Q HN 0.460 nan 8.270 nan 0.000 0.418 33 G N -0.078 108.759 108.800 0.062 0.000 2.442 33 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 33 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 33 G C 1.157 176.099 174.900 0.070 0.000 1.141 33 G CA 0.889 46.020 45.100 0.053 0.000 0.763 33 G HN 0.393 nan 8.290 nan 0.000 0.554 34 Y N 1.956 122.252 120.300 -0.005 0.000 2.128 34 Y HA -0.041 4.509 4.550 -0.000 0.000 0.284 34 Y C 2.938 178.835 175.900 -0.004 0.000 1.154 34 Y CA 1.635 59.732 58.100 -0.004 0.000 1.149 34 Y CB -0.420 38.037 38.460 -0.004 0.000 0.976 34 Y HN 0.244 nan 8.280 nan 0.000 0.505 35 A N 0.338 123.216 122.820 0.096 0.000 1.940 35 A HA -0.146 4.174 4.320 0.000 0.000 0.219 35 A C 2.368 179.902 177.584 -0.084 0.000 1.176 35 A CA 1.945 53.984 52.037 0.004 0.000 0.631 35 A CB -1.440 17.601 19.000 0.068 0.000 0.814 35 A HN 0.623 nan 8.150 nan 0.000 0.446 36 A N -0.648 122.137 122.820 -0.058 0.000 1.929 36 A HA 0.229 4.549 4.320 0.000 0.000 0.216 36 A C 2.369 179.896 177.584 -0.095 0.000 1.176 36 A CA 1.624 53.626 52.037 -0.057 0.000 0.628 36 A CB -1.225 17.758 19.000 -0.029 0.000 0.816 36 A HN 0.678 nan 8.150 nan 0.000 0.444 37 G N 0.024 108.740 108.800 -0.141 0.000 2.418 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 37 G C 1.561 176.333 174.900 -0.213 0.000 1.158 37 G CA 1.005 46.002 45.100 -0.171 0.000 0.771 37 G HN 0.389 nan 8.290 nan 0.000 0.545 38 K N 0.921 121.130 120.400 -0.318 0.000 2.217 38 K HA 0.143 4.463 4.320 0.000 0.000 0.202 38 K C 2.726 179.243 176.600 -0.138 0.000 1.051 38 K CA 0.988 57.118 56.287 -0.261 0.000 0.952 38 K CB -0.483 31.824 32.500 -0.322 0.000 0.736 38 K HN 0.293 nan 8.250 nan 0.000 0.453 39 A N 0.886 123.639 122.820 -0.111 0.000 1.929 39 A HA -0.063 4.257 4.320 0.000 0.000 0.216 39 A C 2.454 180.004 177.584 -0.057 0.000 1.176 39 A CA 1.030 53.029 52.037 -0.065 0.000 0.628 39 A CB -0.442 18.529 19.000 -0.048 0.000 0.816 39 A HN 0.036 nan 8.150 nan 0.000 0.444 40 V N 0.144 120.020 119.914 -0.065 0.000 2.358 40 V HA -0.242 3.878 4.120 0.000 0.000 0.246 40 V C 2.552 178.618 176.094 -0.047 0.000 1.047 40 V CA 2.273 64.543 62.300 -0.050 0.000 1.035 40 V CB -0.525 31.268 31.823 -0.050 0.000 0.658 40 V HN 0.785 nan 8.190 nan 0.000 0.452 41 E N 0.085 120.249 120.200 -0.059 0.000 2.047 41 E HA -0.183 4.167 4.350 0.000 0.000 0.191 41 E C 2.271 178.847 176.600 -0.041 0.000 0.987 41 E CA 1.632 58.002 56.400 -0.051 0.000 0.799 41 E CB -0.063 29.596 29.700 -0.068 0.000 0.752 41 E HN 0.585 nan 8.360 nan 0.000 0.449 42 S N 0.550 116.223 115.700 -0.044 0.000 2.402 42 S HA -0.123 4.347 4.470 0.000 0.000 0.229 42 S C 2.128 176.714 174.600 -0.025 0.000 1.021 42 S CA 1.061 59.242 58.200 -0.032 0.000 0.974 42 S CB -0.028 63.154 63.200 -0.031 0.000 0.800 42 S HN 0.454 nan 8.310 nan 0.000 0.484 43 V N 0.513 120.411 119.914 -0.026 0.000 2.548 43 V HA 0.075 4.195 4.120 0.000 0.000 0.249 43 V C 2.249 178.333 176.094 -0.017 0.000 1.055 43 V CA 1.321 63.609 62.300 -0.020 0.000 1.065 43 V CB -1.282 30.530 31.823 -0.019 0.000 0.681 43 V HN 0.370 nan 8.190 nan 0.000 0.462 44 A N 0.836 123.644 122.820 -0.020 0.000 1.877 44 A HA -0.179 4.141 4.320 0.000 0.000 0.216 44 A C 2.530 180.106 177.584 -0.014 0.000 1.186 44 A CA 2.112 54.139 52.037 -0.017 0.000 0.620 44 A CB -0.718 18.271 19.000 -0.019 0.000 0.822 44 A HN 0.602 nan 8.150 nan 0.000 0.443 45 R N -0.558 119.933 120.500 -0.016 0.000 2.066 45 R HA -0.070 4.270 4.340 0.000 0.000 0.232 45 R C 0.195 176.488 176.300 -0.011 0.000 1.131 45 R CA 1.554 57.647 56.100 -0.013 0.000 0.955 45 R CB -0.091 30.201 30.300 -0.014 0.000 0.851 45 R HN 0.617 nan 8.270 nan 0.000 0.432 46 Q N 0.001 119.795 119.800 -0.011 0.000 2.907 46 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 46 Q C -2.142 173.852 176.000 -0.009 0.000 0.997 46 Q CA -1.621 54.176 55.803 -0.009 0.000 0.797 46 Q CB 2.135 30.868 28.738 -0.009 0.000 1.228 46 Q HN 0.282 nan 8.270 nan 0.000 0.466 47 P HA -0.117 nan 4.420 nan 0.000 0.226 47 P C 0.230 177.526 177.300 -0.007 0.000 1.153 47 P CA 0.893 63.987 63.100 -0.009 0.000 0.777 47 P CB 0.566 32.261 31.700 -0.008 0.000 0.794 48 E N 0.403 120.599 120.200 -0.006 0.000 2.418 48 E HA 0.031 4.381 4.350 0.000 0.000 0.197 48 E C 1.812 178.409 176.600 -0.005 0.000 1.026 48 E CA 0.735 57.132 56.400 -0.005 0.000 0.862 48 E CB -0.759 28.938 29.700 -0.004 0.000 0.799 48 E HN 0.243 nan 8.360 nan 0.000 0.518 49 A N 0.354 123.170 122.820 -0.006 0.000 2.379 49 A HA 0.096 4.416 4.320 0.000 0.000 0.236 49 A C 1.680 179.259 177.584 -0.007 0.000 1.272 49 A CA -0.111 51.922 52.037 -0.006 0.000 0.886 49 A CB -0.196 18.800 19.000 -0.006 0.000 0.962 49 A HN 0.056 nan 8.150 nan 0.000 0.504 50 K N 0.258 120.654 120.400 -0.008 0.000 2.074 50 K HA -0.177 4.143 4.320 0.000 0.000 0.209 50 K C 2.001 178.596 176.600 -0.007 0.000 1.048 50 K CA 1.702 57.984 56.287 -0.009 0.000 0.926 50 K CB -0.423 32.072 32.500 -0.008 0.000 0.713 50 K HN 0.439 nan 8.250 nan 0.000 0.444 51 G N 0.997 109.794 108.800 -0.006 0.000 2.459 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 51 G C 1.109 176.006 174.900 -0.004 0.000 1.183 51 G CA 1.258 46.355 45.100 -0.005 0.000 0.776 51 G HN 0.333 nan 8.290 nan 0.000 0.552 52 D N 0.262 120.660 120.400 -0.004 0.000 2.178 52 D HA -0.010 4.630 4.640 0.000 0.000 0.202 52 D C 2.568 178.865 176.300 -0.004 0.000 0.974 52 D CA 0.262 54.260 54.000 -0.003 0.000 0.841 52 D CB -0.046 40.752 40.800 -0.002 0.000 0.953 52 D HN 0.377 nan 8.370 nan 0.000 0.478 53 I N 0.539 121.105 120.570 -0.007 0.000 2.090 53 I HA -0.236 3.934 4.170 0.000 0.000 0.236 53 I C 2.384 178.495 176.117 -0.009 0.000 1.064 53 I CA 0.818 62.112 61.300 -0.010 0.000 1.324 53 I CB -0.153 37.839 38.000 -0.014 0.000 1.044 53 I HN -0.074 nan 8.210 nan 0.000 0.399 54 I N 0.589 121.153 120.570 -0.009 0.000 2.208 54 I HA -0.330 3.840 4.170 0.000 0.000 0.245 54 I C 2.790 178.903 176.117 -0.005 0.000 1.097 54 I CA 1.886 63.181 61.300 -0.009 0.000 1.363 54 I CB -0.429 37.566 38.000 -0.008 0.000 1.051 54 I HN 0.361 nan 8.210 nan 0.000 0.413 55 S N -0.480 115.218 115.700 -0.004 0.000 2.368 55 S HA -0.167 4.303 4.470 0.000 0.000 0.224 55 S C 2.030 176.630 174.600 -0.000 0.000 1.029 55 S CA 1.668 59.867 58.200 -0.002 0.000 0.988 55 S CB -0.820 62.379 63.200 -0.001 0.000 0.838 55 S HN 0.345 nan 8.310 nan 0.000 0.462 56 T N 2.431 116.985 114.554 0.000 0.000 2.684 56 T HA -0.087 4.263 4.350 0.000 0.000 0.267 56 T C 1.721 176.424 174.700 0.004 0.000 1.036 56 T CA 1.792 63.894 62.100 0.003 0.000 1.148 56 T CB -0.475 68.396 68.868 0.004 0.000 0.863 56 T HN 0.536 nan 8.240 nan 0.000 0.436 57 M N 0.735 120.335 119.600 0.001 0.000 2.086 57 M HA -0.108 4.372 4.480 0.000 0.000 0.261 57 M C 2.180 178.482 176.300 0.002 0.000 1.067 57 M CA 1.614 56.915 55.300 0.001 0.000 1.116 57 M CB -0.308 32.287 32.600 -0.008 0.000 1.348 57 M HN 0.079 nan 8.290 nan 0.000 0.407 58 V N 0.984 120.898 119.914 -0.000 0.000 2.343 58 V HA -0.298 3.822 4.120 0.000 0.000 0.247 58 V C 2.478 178.572 176.094 0.001 0.000 1.051 58 V CA 1.731 64.031 62.300 -0.001 0.000 1.036 58 V CB -0.790 31.032 31.823 -0.002 0.000 0.654 58 V HN 0.568 nan 8.190 nan 0.000 0.451 59 L N 0.208 121.433 121.223 0.002 0.000 1.976 59 L HA -0.124 4.216 4.340 0.000 0.000 0.209 59 L C 2.491 179.364 176.870 0.005 0.000 1.071 59 L CA 2.295 57.137 54.840 0.003 0.000 0.746 59 L CB -1.061 41.001 42.059 0.005 0.000 0.890 59 L HN 0.462 nan 8.230 nan 0.000 0.432 60 G N -1.441 107.364 108.800 0.009 0.000 2.432 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 60 G C 1.416 176.322 174.900 0.010 0.000 1.135 60 G CA 0.299 45.407 45.100 0.013 0.000 0.767 60 G HN 0.457 nan 8.290 nan 0.000 0.550 61 Q N 0.036 119.841 119.800 0.009 0.000 2.119 61 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 61 Q C 3.049 179.044 176.000 -0.008 0.000 0.972 61 Q CA 0.927 56.732 55.803 0.005 0.000 0.847 61 Q CB -0.224 28.517 28.738 0.005 0.000 0.903 61 Q HN 0.470 nan 8.270 nan 0.000 0.433 62 A N 0.553 123.367 122.820 -0.009 0.000 1.873 62 A HA -0.206 4.114 4.320 0.000 0.000 0.218 62 A C 2.331 179.899 177.584 -0.027 0.000 1.193 62 A CA 1.798 53.825 52.037 -0.016 0.000 0.629 62 A CB -1.039 17.956 19.000 -0.009 0.000 0.826 62 A HN 0.228 nan 8.150 nan 0.000 0.447 63 V N -0.160 119.743 119.914 -0.018 0.000 2.324 63 V HA -0.305 3.815 4.120 0.000 0.000 0.250 63 V C 2.982 179.050 176.094 -0.042 0.000 1.060 63 V CA 2.152 64.438 62.300 -0.023 0.000 1.042 63 V CB -1.257 30.562 31.823 -0.006 0.000 0.650 63 V HN 0.652 nan 8.190 nan 0.000 0.450 64 A N -0.512 122.289 122.820 -0.031 0.000 2.121 64 A HA -0.192 4.128 4.320 0.000 0.000 0.218 64 A C 2.126 179.671 177.584 -0.064 0.000 1.154 64 A CA 1.642 53.656 52.037 -0.038 0.000 0.679 64 A CB -0.424 18.568 19.000 -0.014 0.000 0.795 64 A HN 0.570 nan 8.150 nan 0.000 0.458 65 E N 0.666 120.824 120.200 -0.071 0.000 2.208 65 E HA -0.120 4.230 4.350 0.000 0.000 0.193 65 E C 2.143 178.640 176.600 -0.171 0.000 0.988 65 E CA 1.299 57.645 56.400 -0.090 0.000 0.828 65 E CB -0.294 29.367 29.700 -0.065 0.000 0.763 65 E HN 0.682 nan 8.360 nan 0.000 0.478 66 S N -0.726 114.834 115.700 -0.234 0.000 2.370 66 S HA -0.241 4.229 4.470 0.000 0.000 0.226 66 S C 2.201 176.286 174.600 -0.858 0.000 1.033 66 S CA 1.924 59.843 58.200 -0.467 0.000 1.011 66 S CB -1.322 61.637 63.200 -0.401 0.000 0.852 66 S HN 0.445 nan 8.310 nan 0.000 0.457 67 T N -1.240 112.968 114.554 -0.577 0.000 2.951 67 T HA 0.174 4.524 4.350 0.000 0.000 0.268 67 T C 2.012 176.582 174.700 -0.217 0.000 1.073 67 T CA 1.044 62.877 62.100 -0.445 0.000 1.134 67 T CB -1.247 67.545 68.868 -0.127 0.000 0.884 67 T HN 0.488 nan 8.240 nan 0.000 0.479 68 G N 2.419 111.116 108.800 -0.172 0.000 2.491 68 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 68 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 68 G C 1.471 176.330 174.900 -0.069 0.000 1.180 68 G CA 0.963 46.011 45.100 -0.086 0.000 0.774 68 G HN 0.474 nan 8.290 nan 0.000 0.562 69 I N 0.147 120.644 120.570 -0.121 0.000 2.361 69 I HA -0.090 4.080 4.170 0.000 0.000 0.251 69 I C 2.533 178.697 176.117 0.078 0.000 1.133 69 I CA 0.600 61.876 61.300 -0.041 0.000 1.413 69 I CB -1.222 36.742 38.000 -0.059 0.000 1.073 69 I HN 0.147 nan 8.210 nan 0.000 0.424 70 Y N 1.264 121.571 120.300 0.012 0.000 2.163 70 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 70 Y C 2.998 178.907 175.900 0.016 0.000 1.136 70 Y CA 0.700 58.808 58.100 0.012 0.000 1.147 70 Y CB -1.436 37.030 38.460 0.011 0.000 0.987 70 Y HN 0.097 nan 8.280 nan 0.000 0.509 71 S N 0.266 116.065 115.700 0.165 0.000 2.359 71 S HA -0.185 4.285 4.470 0.000 0.000 0.224 71 S C 2.143 176.791 174.600 0.080 0.000 1.035 71 S CA 1.358 59.618 58.200 0.101 0.000 1.018 71 S CB -0.823 62.417 63.200 0.067 0.000 0.876 71 S HN 0.385 nan 8.310 nan 0.000 0.448 72 L N 1.735 122.999 121.223 0.068 0.000 2.081 72 L HA -0.072 4.268 4.340 0.000 0.000 0.212 72 L C 2.043 178.957 176.870 0.073 0.000 1.080 72 L CA 1.578 56.455 54.840 0.061 0.000 0.754 72 L CB -0.497 41.590 42.059 0.046 0.000 0.893 72 L HN 0.141 nan 8.230 nan 0.000 0.433 73 V N -0.601 119.363 119.914 0.084 0.000 2.488 73 V HA -0.192 3.928 4.120 0.000 0.000 0.246 73 V C 2.447 178.581 176.094 0.067 0.000 1.046 73 V CA 1.176 63.522 62.300 0.077 0.000 1.053 73 V CB -0.428 31.448 31.823 0.088 0.000 0.679 73 V HN 0.346 nan 8.190 nan 0.000 0.458 74 I N 0.940 121.551 120.570 0.069 0.000 2.286 74 I HA -0.189 3.981 4.170 0.000 0.000 0.248 74 I C 2.541 178.692 176.117 0.057 0.000 1.115 74 I CA 1.965 63.298 61.300 0.054 0.000 1.392 74 I CB -1.435 36.601 38.000 0.059 0.000 1.065 74 I HN 0.324 nan 8.210 nan 0.000 0.418 75 A N -0.167 122.692 122.820 0.065 0.000 2.119 75 A HA 0.009 4.329 4.320 0.000 0.000 0.216 75 A C 2.344 179.974 177.584 0.076 0.000 1.152 75 A CA 0.689 52.764 52.037 0.062 0.000 0.708 75 A CB -0.286 18.749 19.000 0.059 0.000 0.805 75 A HN 0.377 nan 8.150 nan 0.000 0.460 76 L N -1.109 120.176 121.223 0.103 0.000 2.221 76 L HA 0.068 4.408 4.340 0.000 0.000 0.202 76 L C 2.200 179.180 176.870 0.182 0.000 1.074 76 L CA 0.359 55.311 54.840 0.186 0.000 0.795 76 L CB -0.330 41.831 42.059 0.168 0.000 0.960 76 L HN 0.312 nan 8.230 nan 0.000 0.458 77 I N 0.301 120.928 120.570 0.095 0.000 2.068 77 I HA -0.412 3.758 4.170 0.000 0.000 0.238 77 I C 2.424 178.553 176.117 0.021 0.000 1.046 77 I CA 1.842 63.168 61.300 0.044 0.000 1.306 77 I CB -0.470 37.528 38.000 -0.003 0.000 1.023 77 I HN 0.175 nan 8.210 nan 0.000 0.399 78 L N 0.025 121.260 121.223 0.020 0.000 2.081 78 L HA -0.257 4.083 4.340 0.000 0.000 0.212 78 L C 2.411 179.275 176.870 -0.010 0.000 1.080 78 L CA 1.355 56.210 54.840 0.024 0.000 0.754 78 L CB -0.536 41.562 42.059 0.064 0.000 0.893 78 L HN 0.360 nan 8.230 nan 0.000 0.433 79 L N -2.580 118.611 121.223 -0.053 0.000 2.270 79 L HA -0.104 4.236 4.340 0.000 0.000 0.210 79 L C 1.649 178.300 176.870 -0.365 0.000 1.104 79 L CA 1.187 55.885 54.840 -0.237 0.000 0.804 79 L CB -0.287 41.532 42.059 -0.399 0.000 0.937 79 L HN 0.274 nan 8.230 nan 0.000 0.450 80 Y N -0.858 119.445 120.300 0.006 0.000 2.425 80 Y HA 0.418 4.968 4.550 -0.000 0.000 0.261 80 Y C 0.927 176.822 175.900 -0.008 0.000 1.084 80 Y CA -0.087 58.014 58.100 0.001 0.000 1.248 80 Y CB 0.871 39.332 38.460 0.002 0.000 1.270 80 Y HN -0.018 nan 8.280 nan 0.000 0.524 81 A N 1.062 123.948 122.820 0.110 0.000 3.370 81 A HA 0.192 4.512 4.320 0.000 0.000 0.295 81 A C -0.951 176.620 177.584 -0.021 0.000 1.030 81 A CA -0.585 51.477 52.037 0.041 0.000 0.883 81 A CB -0.316 18.702 19.000 0.030 0.000 1.191 81 A HN 0.199 nan 8.150 nan 0.000 0.507 82 N N 2.619 121.303 118.700 -0.026 0.000 2.431 82 N HA 0.108 4.848 4.740 0.000 0.000 0.265 82 N C -1.602 173.823 175.510 -0.142 0.000 1.184 82 N CA -0.877 52.131 53.050 -0.069 0.000 0.943 82 N CB 1.306 39.794 38.487 0.003 0.000 1.080 82 N HN 0.255 nan 8.380 nan 0.000 0.477 83 P HA 0.030 nan 4.420 nan 0.000 0.245 83 P C 0.609 177.683 177.300 -0.376 0.000 1.212 83 P CA 0.653 63.526 63.100 -0.379 0.000 0.774 83 P CB 0.019 31.426 31.700 -0.488 0.000 0.999 84 F N 0.401 120.352 119.950 0.002 0.000 2.220 84 F HA -0.067 4.460 4.527 -0.000 0.000 0.290 84 F C 2.492 178.292 175.800 -0.000 0.000 1.080 84 F CA 0.509 58.508 58.000 -0.001 0.000 1.318 84 F CB -1.102 37.896 39.000 -0.003 0.000 1.063 84 F HN -0.290 nan 8.300 nan 0.000 0.498 85 V N -1.074 118.938 119.914 0.164 0.000 2.688 85 V HA -0.122 3.998 4.120 0.000 0.000 0.256 85 V C 2.043 178.175 176.094 0.063 0.000 1.084 85 V CA 2.063 64.423 62.300 0.099 0.000 1.103 85 V CB -1.731 30.133 31.823 0.070 0.000 0.688 85 V HN 0.345 nan 8.190 nan 0.000 0.480 86 G N 0.213 109.040 108.800 0.045 0.000 2.464 86 G HA2 -0.005 3.955 3.960 0.000 0.000 0.217 86 G HA3 -0.005 3.955 3.960 0.000 0.000 0.217 86 G C 1.434 176.356 174.900 0.036 0.000 1.138 86 G CA 0.620 45.737 45.100 0.028 0.000 0.793 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.301 121.560 121.223 0.059 0.000 2.551 87 L HA 0.233 4.573 4.340 0.000 0.000 0.228 87 L C 0.479 177.379 176.870 0.049 0.000 1.153 87 L CA -0.085 54.792 54.840 0.061 0.000 0.851 87 L CB -0.207 41.911 42.059 0.099 0.000 0.959 87 L HN 0.100 nan 8.230 nan 0.000 0.451 88 L N 0.349 121.600 121.223 0.046 0.000 2.276 88 L HA 0.519 4.859 4.340 0.000 0.000 0.286 88 L C 0.906 177.788 176.870 0.020 0.000 1.061 88 L CA -0.175 54.683 54.840 0.030 0.000 0.807 88 L CB 0.738 42.816 42.059 0.032 0.000 1.177 88 L HN 0.195 nan 8.230 nan 0.000 0.429 89 G N 0.000 108.807 108.800 0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925