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 3pz8_1_D DATA FIRST_RESID 2 DATA SEQUENCE MDTKIIYHMD EEETPDLVKL PVAPERVTLA DFKNVLSNRP VHAYKFFFKS DATA SEQUENCE MDQDFGVVKE EIFDDNAKLP CFNGRVVSWL VLA 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.305 176.300 0.008 0.000 1.140 2 M CA 0.000 55.304 55.300 0.006 0.000 0.988 2 M CB 0.000 32.604 32.600 0.006 0.000 1.302 3 D N -1.318 119.088 120.400 0.009 0.000 2.801 3 D HA 0.860 5.490 4.640 -0.017 0.000 0.277 3 D C -0.340 175.967 176.300 0.012 0.000 1.125 3 D CA 0.427 54.434 54.000 0.013 0.000 1.102 3 D CB 1.210 42.021 40.800 0.017 0.000 1.400 3 D HN 0.451 nan 8.370 nan 0.000 0.601 4 T N -1.499 113.065 114.554 0.016 0.000 3.109 4 T HA 0.446 4.786 4.350 -0.017 0.000 0.311 4 T C -1.539 173.170 174.700 0.015 0.000 1.011 4 T CA -0.907 61.201 62.100 0.012 0.000 1.026 4 T CB 0.430 69.303 68.868 0.009 0.000 1.047 4 T HN 0.585 nan 8.240 nan 0.000 0.448 5 K N 5.986 126.391 120.400 0.008 0.000 2.264 5 K HA 0.576 4.886 4.320 -0.017 0.000 0.277 5 K C -0.212 176.382 176.600 -0.011 0.000 1.067 5 K CA -0.973 55.318 56.287 0.007 0.000 0.900 5 K CB 1.069 33.570 32.500 0.002 0.000 1.124 5 K HN 0.487 nan 8.250 nan 0.000 0.469 6 I N 5.652 126.214 120.570 -0.014 0.000 2.412 6 I HA 0.407 4.567 4.170 -0.017 0.000 0.296 6 I C -1.064 175.033 176.117 -0.034 0.000 0.987 6 I CA -1.391 59.866 61.300 -0.072 0.000 1.180 6 I CB 1.310 39.178 38.000 -0.221 0.000 1.340 6 I HN 0.992 nan 8.210 nan 0.000 0.455 7 I N 9.329 129.836 120.570 -0.104 0.000 2.410 7 I HA 0.474 4.634 4.170 -0.017 0.000 0.286 7 I C -1.818 174.131 176.117 -0.280 0.000 1.009 7 I CA -0.648 60.543 61.300 -0.183 0.000 1.111 7 I CB 1.462 39.321 38.000 -0.235 0.000 1.262 7 I HN 0.628 nan 8.210 nan 0.000 0.443 8 Y N 3.560 123.638 120.300 -0.369 0.000 2.409 8 Y HA 0.666 5.207 4.550 -0.015 0.000 0.343 8 Y C -1.096 174.524 175.900 -0.466 0.000 0.973 8 Y CA -0.950 56.908 58.100 -0.404 0.000 1.064 8 Y CB 0.720 39.109 38.460 -0.117 0.000 1.207 8 Y HN 0.545 nan 8.280 nan 0.000 0.452 9 H N 3.414 122.241 119.070 -0.405 0.000 2.488 9 H HA 0.637 5.182 4.556 -0.017 0.000 0.347 9 H C -0.361 174.900 175.328 -0.113 0.000 1.174 9 H CA -0.716 55.144 56.048 -0.313 0.000 1.307 9 H CB 1.032 30.584 29.762 -0.349 0.000 1.517 9 H HN 0.591 nan 8.280 nan 0.000 0.554 10 M N 1.027 120.662 119.600 0.059 0.000 2.386 10 M HA 0.278 4.748 4.480 -0.017 0.000 0.293 10 M C -0.772 175.573 176.300 0.074 0.000 1.120 10 M CA -0.773 54.557 55.300 0.050 0.000 0.909 10 M CB 1.689 34.297 32.600 0.014 0.000 1.661 10 M HN 0.851 nan 8.290 nan 0.000 0.452 11 D N 2.567 123.019 120.400 0.087 0.000 2.412 11 D HA 0.591 5.221 4.640 -0.017 0.000 0.224 11 D C -0.584 175.768 176.300 0.086 0.000 1.093 11 D CA -0.311 53.736 54.000 0.078 0.000 0.850 11 D CB 0.685 41.530 40.800 0.074 0.000 1.046 11 D HN 0.642 nan 8.370 nan 0.000 0.507 12 E N 1.003 121.242 120.200 0.065 0.000 2.314 12 E HA 0.568 4.908 4.350 -0.017 0.000 0.272 12 E C -0.950 175.668 176.600 0.030 0.000 0.884 12 E CA -0.613 55.814 56.400 0.045 0.000 0.753 12 E CB 2.726 32.447 29.700 0.035 0.000 1.213 12 E HN 0.569 nan 8.360 nan 0.000 0.432 13 E N 1.236 121.446 120.200 0.017 0.000 2.366 13 E HA 0.043 4.383 4.350 -0.017 0.000 0.278 13 E C 0.008 176.604 176.600 -0.007 0.000 0.923 13 E CA -0.393 56.005 56.400 -0.003 0.000 0.761 13 E CB 2.236 31.919 29.700 -0.029 0.000 1.231 13 E HN 0.546 nan 8.360 nan 0.000 0.443 14 E N 1.067 121.259 120.200 -0.013 0.000 2.097 14 E HA -0.136 4.204 4.350 -0.017 0.000 0.196 14 E C 0.427 177.014 176.600 -0.022 0.000 1.000 14 E CA 1.852 58.244 56.400 -0.013 0.000 0.804 14 E CB 0.186 29.877 29.700 -0.016 0.000 0.740 14 E HN 0.514 nan 8.360 nan 0.000 0.454 15 T N -2.186 112.339 114.554 -0.048 0.000 2.916 15 T HA 0.619 4.959 4.350 -0.017 0.000 0.292 15 T C -2.633 171.980 174.700 -0.147 0.000 1.055 15 T CA -2.149 59.904 62.100 -0.079 0.000 1.009 15 T CB 1.707 70.523 68.868 -0.086 0.000 1.118 15 T HN -0.192 nan 8.240 nan 0.000 0.497 16 P HA 0.510 nan 4.420 nan 0.000 0.275 16 P C -0.953 176.065 177.300 -0.471 0.000 1.270 16 P CA -0.341 62.486 63.100 -0.454 0.000 0.791 16 P CB 0.271 31.572 31.700 -0.665 0.000 1.089 17 D N -0.892 119.082 120.400 -0.710 0.000 2.340 17 D HA 0.552 5.182 4.640 -0.017 0.000 0.240 17 D C -0.720 175.286 176.300 -0.490 0.000 1.001 17 D CA -0.326 53.274 54.000 -0.667 0.000 0.888 17 D CB 1.011 41.159 40.800 -1.086 0.000 1.310 17 D HN 0.097 nan 8.370 nan 0.000 0.474 18 L N 1.103 122.181 121.223 -0.241 0.000 2.341 18 L HA 0.766 5.096 4.340 -0.017 0.000 0.267 18 L C -1.423 175.461 176.870 0.023 0.000 1.009 18 L CA -0.824 53.956 54.840 -0.101 0.000 0.819 18 L CB 1.772 43.778 42.059 -0.088 0.000 1.323 18 L HN 0.193 nan 8.230 nan 0.000 0.425 19 V N 2.329 122.291 119.914 0.080 0.000 2.924 19 V HA 0.308 4.418 4.120 -0.017 0.000 0.300 19 V C -1.026 175.120 176.094 0.088 0.000 1.227 19 V CA -0.959 61.416 62.300 0.127 0.000 0.954 19 V CB 2.055 34.030 31.823 0.253 0.000 1.055 19 V HN 0.586 nan 8.190 nan 0.000 0.429 20 K N 3.413 123.854 120.400 0.070 0.000 2.356 20 K HA 0.576 4.886 4.320 -0.017 0.000 0.243 20 K C -0.867 175.768 176.600 0.059 0.000 1.072 20 K CA -0.389 55.929 56.287 0.051 0.000 1.014 20 K CB 0.496 33.015 32.500 0.032 0.000 1.523 20 K HN 0.430 nan 8.250 nan 0.000 0.455 21 L N 4.659 125.924 121.223 0.071 0.000 2.455 21 L HA 0.121 4.451 4.340 -0.017 0.000 0.272 21 L C -1.092 175.806 176.870 0.045 0.000 1.174 21 L CA -1.652 53.230 54.840 0.070 0.000 0.869 21 L CB 0.400 42.513 42.059 0.090 0.000 1.130 21 L HN 0.430 nan 8.230 nan 0.000 0.474 22 P HA -0.111 nan 4.420 nan 0.000 0.215 22 P C 0.724 178.037 177.300 0.022 0.000 1.157 22 P CA 0.541 63.658 63.100 0.027 0.000 0.863 22 P CB 0.075 31.790 31.700 0.025 0.000 0.787 23 V N 0.810 120.739 119.914 0.024 0.000 3.289 23 V HA -0.023 4.087 4.120 -0.017 0.000 0.267 23 V C 1.176 177.278 176.094 0.014 0.000 1.484 23 V CA 0.880 63.191 62.300 0.019 0.000 1.484 23 V CB -1.086 30.751 31.823 0.023 0.000 1.018 23 V HN 0.326 nan 8.190 nan 0.000 0.530 24 A N 3.658 126.483 122.820 0.008 0.000 2.295 24 A HA 0.700 5.010 4.320 -0.017 0.000 0.318 24 A C -1.313 176.271 177.584 0.001 0.000 1.134 24 A CA -1.568 50.472 52.037 0.005 0.000 0.827 24 A CB 0.805 19.806 19.000 0.002 0.000 1.136 24 A HN 0.672 nan 8.150 nan 0.000 0.493 25 P HA -0.251 nan 4.420 nan 0.000 0.215 25 P C 0.753 178.047 177.300 -0.009 0.000 1.163 25 P CA 2.021 65.119 63.100 -0.003 0.000 0.894 25 P CB -0.010 31.689 31.700 -0.001 0.000 0.791 26 E N -0.765 119.430 120.200 -0.008 0.000 2.505 26 E HA -0.046 4.294 4.350 -0.017 0.000 0.197 26 E C 1.326 177.918 176.600 -0.014 0.000 1.111 26 E CA 0.377 56.770 56.400 -0.011 0.000 0.887 26 E CB -0.354 29.340 29.700 -0.009 0.000 0.913 26 E HN 0.327 nan 8.360 nan 0.000 0.517 27 R N 0.029 120.521 120.500 -0.014 0.000 2.725 27 R HA 0.119 4.449 4.340 -0.017 0.000 0.207 27 R C 0.589 176.879 176.300 -0.017 0.000 0.924 27 R CA 0.152 56.244 56.100 -0.014 0.000 1.098 27 R CB 0.465 30.761 30.300 -0.007 0.000 1.602 27 R HN 0.117 nan 8.270 nan 0.000 0.615 28 V N 3.431 123.336 119.914 -0.015 0.000 2.872 28 V HA -0.002 4.108 4.120 -0.017 0.000 0.302 28 V C 0.086 176.160 176.094 -0.035 0.000 1.166 28 V CA 1.139 63.432 62.300 -0.012 0.000 1.298 28 V CB 0.860 32.679 31.823 -0.007 0.000 0.894 28 V HN 0.471 nan 8.190 nan 0.000 0.509 29 T N 4.207 118.748 114.554 -0.021 0.000 2.901 29 T HA 0.378 4.718 4.350 -0.017 0.000 0.293 29 T C 0.843 175.528 174.700 -0.025 0.000 1.084 29 T CA -0.128 61.944 62.100 -0.048 0.000 1.008 29 T CB 1.382 70.230 68.868 -0.033 0.000 1.170 29 T HN 0.883 nan 8.240 nan 0.000 0.509 30 L N 1.305 122.482 121.223 -0.075 0.000 2.197 30 L HA -0.067 4.263 4.340 -0.017 0.000 0.215 30 L C 2.530 179.416 176.870 0.028 0.000 1.095 30 L CA 2.246 57.069 54.840 -0.028 0.000 0.764 30 L CB -0.798 41.194 42.059 -0.113 0.000 0.897 30 L HN 0.942 nan 8.230 nan 0.000 0.436 31 A N -0.359 122.461 122.820 0.000 0.000 1.874 31 A HA -0.162 4.148 4.320 -0.017 0.000 0.214 31 A C 1.753 179.351 177.584 0.024 0.000 1.189 31 A CA 1.298 53.330 52.037 -0.009 0.000 0.615 31 A CB -0.537 18.456 19.000 -0.012 0.000 0.830 31 A HN 0.503 nan 8.150 nan 0.000 0.443 32 D N -0.307 120.126 120.400 0.055 0.000 2.116 32 D HA -0.203 4.427 4.640 -0.017 0.000 0.193 32 D C 1.552 177.931 176.300 0.131 0.000 0.998 32 D CA 1.504 55.548 54.000 0.074 0.000 0.836 32 D CB -0.644 40.203 40.800 0.077 0.000 0.951 32 D HN 0.413 nan 8.370 nan 0.000 0.449 33 F N 1.652 121.607 119.950 0.008 0.000 2.046 33 F HA -0.154 4.363 4.527 -0.018 0.000 0.297 33 F C 2.187 177.995 175.800 0.013 0.000 1.123 33 F CA 1.499 59.517 58.000 0.030 0.000 1.199 33 F CB -0.497 38.560 39.000 0.095 0.000 0.972 33 F HN -0.192 nan 8.300 nan 0.000 0.474 34 K N 0.183 120.477 120.400 -0.177 0.000 2.173 34 K HA -0.307 4.003 4.320 -0.017 0.000 0.207 34 K C 2.040 178.527 176.600 -0.189 0.000 1.046 34 K CA 1.628 57.736 56.287 -0.299 0.000 0.929 34 K CB -0.398 31.957 32.500 -0.241 0.000 0.720 34 K HN 0.375 nan 8.250 nan 0.000 0.453 35 N N 0.462 119.104 118.700 -0.095 0.000 2.028 35 N HA -0.177 4.553 4.740 -0.017 0.000 0.194 35 N C 1.472 176.946 175.510 -0.060 0.000 1.050 35 N CA 1.641 54.660 53.050 -0.050 0.000 0.848 35 N CB -0.604 37.877 38.487 -0.009 0.000 1.038 35 N HN 0.023 nan 8.380 nan 0.000 0.423 36 V N 0.524 120.411 119.914 -0.046 0.000 3.284 36 V HA -0.031 4.079 4.120 -0.017 0.000 0.273 36 V C 0.809 176.869 176.094 -0.057 0.000 1.178 36 V CA 0.871 63.160 62.300 -0.017 0.000 1.177 36 V CB -0.685 31.169 31.823 0.052 0.000 0.793 36 V HN 0.308 nan 8.190 nan 0.000 0.536 37 L N 0.401 121.539 121.223 -0.142 0.000 3.036 37 L HA 0.173 4.503 4.340 -0.017 0.000 0.237 37 L C 1.957 178.795 176.870 -0.054 0.000 1.319 37 L CA 0.383 55.141 54.840 -0.136 0.000 1.112 37 L CB 0.014 41.903 42.059 -0.284 0.000 1.480 37 L HN 0.362 nan 8.230 nan 0.000 0.506 38 S N -0.551 115.135 115.700 -0.024 0.000 2.420 38 S HA -0.255 4.205 4.470 -0.017 0.000 0.237 38 S C 1.493 176.104 174.600 0.018 0.000 1.023 38 S CA 1.876 60.076 58.200 -0.000 0.000 0.991 38 S CB -0.618 62.584 63.200 0.005 0.000 0.792 38 S HN 0.785 nan 8.310 nan 0.000 0.488 39 N N 2.582 121.295 118.700 0.022 0.000 2.148 39 N HA -0.087 4.643 4.740 -0.017 0.000 0.186 39 N C 0.699 176.242 175.510 0.056 0.000 1.031 39 N CA 0.280 53.352 53.050 0.037 0.000 0.848 39 N CB -0.463 38.047 38.487 0.038 0.000 1.005 39 N HN 0.323 nan 8.380 nan 0.000 0.427 40 R N 1.125 121.664 120.500 0.065 0.000 2.643 40 R HA 0.222 4.552 4.340 -0.017 0.000 0.270 40 R C -2.528 173.866 176.300 0.158 0.000 1.061 40 R CA -1.701 54.471 56.100 0.120 0.000 1.107 40 R CB -1.145 29.228 30.300 0.121 0.000 0.999 40 R HN 0.156 nan 8.270 nan 0.000 0.460 41 P HA 0.061 nan 4.420 nan 0.000 0.263 41 P C 0.821 178.278 177.300 0.262 0.000 1.601 41 P CA -0.173 63.025 63.100 0.163 0.000 1.161 41 P CB 0.341 32.094 31.700 0.089 0.000 1.730 42 V N 2.383 122.452 119.914 0.258 0.000 2.219 42 V HA -0.297 3.813 4.120 -0.017 0.000 0.248 42 V C 2.177 178.516 176.094 0.408 0.000 1.053 42 V CA 1.760 64.273 62.300 0.355 0.000 1.009 42 V CB -1.329 30.605 31.823 0.184 0.000 0.636 42 V HN 0.636 nan 8.190 nan 0.000 0.445 43 H N -0.115 119.053 119.070 0.164 0.000 2.561 43 H HA 0.103 4.646 4.556 -0.020 0.000 0.278 43 H C 1.822 177.209 175.328 0.097 0.000 1.014 43 H CA 0.850 56.970 56.048 0.120 0.000 1.211 43 H CB 0.109 29.899 29.762 0.046 0.000 1.365 43 H HN 0.441 nan 8.280 nan 0.000 0.594 44 A N 0.453 123.324 122.820 0.085 0.000 2.416 44 A HA 0.137 4.447 4.320 -0.017 0.000 0.252 44 A C -0.806 176.610 177.584 -0.280 0.000 1.353 44 A CA 0.058 52.023 52.037 -0.119 0.000 0.996 44 A CB -0.570 18.284 19.000 -0.244 0.000 0.961 44 A HN 0.187 nan 8.150 nan 0.000 0.523 45 Y N -1.101 119.302 120.300 0.172 0.000 2.534 45 Y HA 0.419 4.959 4.550 -0.018 0.000 0.345 45 Y C 0.060 176.151 175.900 0.319 0.000 1.031 45 Y CA -1.243 56.993 58.100 0.227 0.000 1.022 45 Y CB 1.747 40.370 38.460 0.272 0.000 1.292 45 Y HN 0.059 nan 8.280 nan 0.000 0.459 46 K N 2.653 123.350 120.400 0.495 0.000 2.156 46 K HA 0.506 4.816 4.320 -0.017 0.000 0.271 46 K C -1.552 175.294 176.600 0.409 0.000 0.995 46 K CA -0.475 56.074 56.287 0.438 0.000 0.890 46 K CB 1.084 33.842 32.500 0.431 0.000 1.073 46 K HN 0.481 nan 8.250 nan 0.000 0.454 47 F N 3.347 123.305 119.950 0.014 0.000 2.402 47 F HA 0.373 4.891 4.527 -0.016 0.000 0.355 47 F C -0.385 175.339 175.800 -0.128 0.000 1.123 47 F CA -0.883 57.154 58.000 0.060 0.000 1.021 47 F CB 0.759 39.925 39.000 0.276 0.000 1.160 47 F HN 0.332 nan 8.300 nan 0.000 0.451 48 F N 3.170 123.124 119.950 0.006 0.000 2.492 48 F HA 0.644 5.163 4.527 -0.014 0.000 0.327 48 F C -0.770 174.919 175.800 -0.185 0.000 1.079 48 F CA -1.123 56.938 58.000 0.101 0.000 0.967 48 F CB 1.500 40.574 39.000 0.124 0.000 1.169 48 F HN 0.138 nan 8.300 nan 0.000 0.472 49 F N 1.418 121.624 119.950 0.428 0.000 2.569 49 F HA 0.381 4.897 4.527 -0.018 0.000 0.312 49 F C -0.135 175.885 175.800 0.367 0.000 1.109 49 F CA -1.263 56.944 58.000 0.345 0.000 0.919 49 F CB 1.815 40.912 39.000 0.163 0.000 1.211 49 F HN 0.245 nan 8.300 nan 0.000 0.446 50 K N 2.052 122.790 120.400 0.563 0.000 2.218 50 K HA 0.663 4.973 4.320 -0.017 0.000 0.276 50 K C -0.325 176.546 176.600 0.451 0.000 1.022 50 K CA 0.133 56.690 56.287 0.449 0.000 0.946 50 K CB 1.065 33.781 32.500 0.360 0.000 1.000 50 K HN 0.955 nan 8.250 nan 0.000 0.468 51 S N 2.468 118.461 115.700 0.489 0.000 2.655 51 S HA 0.367 4.827 4.470 -0.017 0.000 0.266 51 S C -1.457 173.404 174.600 0.435 0.000 1.149 51 S CA -1.066 57.445 58.200 0.519 0.000 0.818 51 S CB 0.746 64.105 63.200 0.265 0.000 1.130 51 S HN 0.532 nan 8.310 nan 0.000 0.476 52 M N 2.544 122.258 119.600 0.191 0.000 2.047 52 M HA 0.497 4.967 4.480 -0.017 0.000 0.342 52 M C -1.038 175.315 176.300 0.088 0.000 1.058 52 M CA -0.370 54.996 55.300 0.111 0.000 0.991 52 M CB 0.290 32.833 32.600 -0.094 0.000 1.474 52 M HN 0.789 nan 8.290 nan 0.000 0.419 53 D N 2.099 122.575 120.400 0.127 0.000 2.312 53 D HA 0.105 4.735 4.640 -0.017 0.000 0.252 53 D C 0.556 176.909 176.300 0.088 0.000 1.150 53 D CA 0.119 54.191 54.000 0.119 0.000 0.870 53 D CB 1.219 42.123 40.800 0.174 0.000 1.153 53 D HN 0.631 nan 8.370 nan 0.000 0.457 54 Q N 2.034 121.865 119.800 0.052 0.000 2.500 54 Q HA -0.031 4.299 4.340 -0.017 0.000 0.213 54 Q C 0.167 176.148 176.000 -0.032 0.000 0.974 54 Q CA 1.117 56.925 55.803 0.008 0.000 0.918 54 Q CB 0.260 28.997 28.738 -0.001 0.000 0.980 54 Q HN 0.544 nan 8.270 nan 0.000 0.505 55 D N -2.265 118.121 120.400 -0.024 0.000 2.525 55 D HA 0.079 4.709 4.640 -0.017 0.000 0.248 55 D C 0.242 176.261 176.300 -0.468 0.000 1.000 55 D CA 0.652 54.507 54.000 -0.242 0.000 0.923 55 D CB 0.237 40.928 40.800 -0.183 0.000 1.101 55 D HN 0.222 nan 8.370 nan 0.000 0.493 56 F N -0.361 119.604 119.950 0.026 0.000 2.706 56 F HA 0.424 4.942 4.527 -0.016 0.000 0.308 56 F C 1.573 177.395 175.800 0.037 0.000 1.095 56 F CA 0.299 58.315 58.000 0.027 0.000 1.244 56 F CB 1.107 40.122 39.000 0.025 0.000 1.063 56 F HN 0.070 nan 8.300 nan 0.000 0.582 57 G N 0.425 109.323 108.800 0.162 0.000 2.662 57 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.236 57 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.236 57 G C -0.756 174.253 174.900 0.181 0.000 1.212 57 G CA -0.507 44.675 45.100 0.136 0.000 0.968 57 G HN -0.031 nan 8.290 nan 0.000 0.576 58 V N 1.914 121.940 119.914 0.186 0.000 2.461 58 V HA 0.584 4.694 4.120 -0.017 0.000 0.275 58 V C 0.975 177.149 176.094 0.132 0.000 1.047 58 V CA 0.371 62.805 62.300 0.222 0.000 0.955 58 V CB 0.427 32.361 31.823 0.184 0.000 0.988 58 V HN 1.773 nan 8.190 nan 0.000 0.471 59 V N 2.329 122.331 119.914 0.145 0.000 3.188 59 V HA 0.697 4.807 4.120 -0.017 0.000 0.305 59 V C -1.006 175.145 176.094 0.094 0.000 1.232 59 V CA -1.259 61.091 62.300 0.083 0.000 1.043 59 V CB 2.532 34.417 31.823 0.104 0.000 1.068 59 V HN 0.744 nan 8.190 nan 0.000 0.439 60 K N 1.566 121.997 120.400 0.051 0.000 2.425 60 K HA 0.497 4.807 4.320 -0.017 0.000 0.259 60 K C -0.778 175.984 176.600 0.269 0.000 0.978 60 K CA -0.394 55.971 56.287 0.130 0.000 0.883 60 K CB 1.994 34.433 32.500 -0.102 0.000 1.110 60 K HN 0.759 nan 8.250 nan 0.000 0.436 61 E N 2.562 122.935 120.200 0.287 0.000 2.290 61 E HA -0.028 4.312 4.350 -0.017 0.000 0.277 61 E C -0.493 176.206 176.600 0.165 0.000 1.035 61 E CA -0.039 56.480 56.400 0.199 0.000 0.873 61 E CB 1.039 30.819 29.700 0.133 0.000 1.029 61 E HN 0.452 nan 8.360 nan 0.000 0.419 62 E N 5.199 125.346 120.200 -0.088 0.000 1.996 62 E HA 0.123 4.463 4.350 -0.017 0.000 0.280 62 E C -0.573 175.684 176.600 -0.571 0.000 1.092 62 E CA -0.267 55.773 56.400 -0.600 0.000 0.862 62 E CB 0.330 29.518 29.700 -0.853 0.000 1.066 62 E HN 0.429 nan 8.360 nan 0.000 0.396 63 I N 5.710 126.080 120.570 -0.333 0.000 2.472 63 I HA 0.121 4.281 4.170 -0.017 0.000 0.290 63 I C 0.364 176.255 176.117 -0.377 0.000 1.016 63 I CA -0.300 60.701 61.300 -0.498 0.000 1.348 63 I CB 0.695 38.507 38.000 -0.315 0.000 1.417 63 I HN 0.674 nan 8.210 nan 0.000 0.521 64 F N 0.811 120.737 119.950 -0.040 0.000 2.876 64 F HA 0.287 4.816 4.527 0.003 0.000 0.344 64 F C 0.452 176.206 175.800 -0.076 0.000 1.029 64 F CA -0.811 57.151 58.000 -0.063 0.000 1.154 64 F CB 0.151 39.124 39.000 -0.044 0.000 1.040 64 F HN 0.245 nan 8.300 nan 0.000 0.576 65 D N 2.113 122.686 120.400 0.288 0.000 2.352 65 D HA 0.076 4.706 4.640 -0.017 0.000 0.245 65 D C 0.555 176.874 176.300 0.032 0.000 1.224 65 D CA 0.050 54.151 54.000 0.167 0.000 0.879 65 D CB 0.716 41.616 40.800 0.167 0.000 1.057 65 D HN 0.020 nan 8.370 nan 0.000 0.491 66 D N 2.772 123.183 120.400 0.018 0.000 2.417 66 D HA -0.142 4.488 4.640 -0.017 0.000 0.225 66 D C 0.201 176.488 176.300 -0.022 0.000 0.983 66 D CA 0.935 54.923 54.000 -0.019 0.000 0.949 66 D CB 0.054 40.855 40.800 0.002 0.000 0.879 66 D HN 0.503 nan 8.370 nan 0.000 0.520 67 N N -1.001 117.690 118.700 -0.015 0.000 2.159 67 N HA 0.232 4.962 4.740 -0.017 0.000 0.217 67 N C -0.238 175.250 175.510 -0.035 0.000 1.223 67 N CA -0.154 52.885 53.050 -0.019 0.000 0.896 67 N CB 0.828 39.312 38.487 -0.006 0.000 1.064 67 N HN -0.037 nan 8.380 nan 0.000 0.518 68 A N 1.044 123.832 122.820 -0.054 0.000 2.477 68 A HA 0.152 4.462 4.320 -0.017 0.000 0.246 68 A C 0.667 178.180 177.584 -0.118 0.000 1.078 68 A CA -0.043 51.943 52.037 -0.085 0.000 0.770 68 A CB 0.415 19.343 19.000 -0.120 0.000 1.011 68 A HN -0.024 nan 8.150 nan 0.000 0.494 69 K N 0.747 121.085 120.400 -0.104 0.000 2.344 69 K HA 0.166 4.476 4.320 -0.017 0.000 0.260 69 K C -0.448 176.038 176.600 -0.190 0.000 0.988 69 K CA 0.311 56.530 56.287 -0.112 0.000 0.909 69 K CB 0.264 32.719 32.500 -0.076 0.000 0.968 69 K HN 0.634 nan 8.250 nan 0.000 0.505 70 L N 3.833 124.944 121.223 -0.188 0.000 2.287 70 L HA 0.280 4.610 4.340 -0.017 0.000 0.287 70 L C -2.043 174.740 176.870 -0.144 0.000 1.022 70 L CA -2.156 52.513 54.840 -0.284 0.000 0.814 70 L CB 1.599 43.489 42.059 -0.281 0.000 1.217 70 L HN 0.319 nan 8.230 nan 0.000 0.420 71 P HA 0.116 nan 4.420 nan 0.000 0.270 71 P C -0.337 177.023 177.300 0.100 0.000 1.242 71 P CA -0.376 62.739 63.100 0.025 0.000 0.768 71 P CB 0.358 32.113 31.700 0.093 0.000 0.820 72 C N 3.252 122.598 119.300 0.076 0.000 2.633 72 C HA 0.402 4.852 4.460 -0.017 0.000 0.345 72 C C 0.395 175.507 174.990 0.204 0.000 1.384 72 C CA 0.095 59.179 59.018 0.111 0.000 2.418 72 C CB -0.697 27.074 27.740 0.052 0.000 2.425 72 C HN 0.545 nan 8.230 nan 0.000 0.705 73 F N 1.634 121.620 119.950 0.060 0.000 2.585 73 F HA 0.332 4.848 4.527 -0.018 0.000 0.319 73 F C 0.237 176.064 175.800 0.045 0.000 1.165 73 F CA -0.475 57.565 58.000 0.066 0.000 0.949 73 F CB 0.521 39.580 39.000 0.098 0.000 1.218 73 F HN 0.691 nan 8.300 nan 0.000 0.453 74 N N 4.243 122.801 118.700 -0.238 0.000 2.707 74 N HA -0.209 4.521 4.740 -0.017 0.000 0.253 74 N C 0.814 176.348 175.510 0.041 0.000 0.998 74 N CA 1.733 54.735 53.050 -0.079 0.000 0.751 74 N CB -1.041 37.470 38.487 0.039 0.000 0.920 74 N HN 1.334 nan 8.380 nan 0.000 0.539 75 G N -1.810 107.007 108.800 0.027 0.000 2.157 75 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.248 75 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.248 75 G C -0.045 174.886 174.900 0.051 0.000 0.979 75 G CA 0.312 45.430 45.100 0.031 0.000 0.650 75 G HN 0.494 nan 8.290 nan 0.000 0.529 76 R N -0.316 120.239 120.500 0.092 0.000 2.574 76 R HA 0.506 4.836 4.340 -0.017 0.000 0.288 76 R C -0.354 176.001 176.300 0.092 0.000 1.004 76 R CA -0.612 55.533 56.100 0.076 0.000 0.895 76 R CB 2.221 32.565 30.300 0.073 0.000 1.191 76 R HN 0.119 nan 8.270 nan 0.000 0.444 77 V N 3.883 123.823 119.914 0.044 0.000 2.488 77 V HA 0.243 4.353 4.120 -0.017 0.000 0.277 77 V C 0.072 176.159 176.094 -0.010 0.000 1.046 77 V CA -0.288 62.043 62.300 0.052 0.000 0.986 77 V CB 1.396 33.222 31.823 0.005 0.000 0.989 77 V HN 0.374 nan 8.190 nan 0.000 0.475 78 V N 4.297 124.209 119.914 -0.002 0.000 2.482 78 V HA 0.578 4.688 4.120 -0.017 0.000 0.295 78 V C -0.137 175.724 176.094 -0.388 0.000 1.026 78 V CA -0.227 61.949 62.300 -0.207 0.000 0.856 78 V CB 1.691 33.405 31.823 -0.182 0.000 1.001 78 V HN 0.866 nan 8.190 nan 0.000 0.424 79 S N 4.904 120.251 115.700 -0.589 0.000 2.568 79 S HA 0.801 5.261 4.470 -0.017 0.000 0.293 79 S C -1.640 172.573 174.600 -0.644 0.000 1.089 79 S CA -0.528 57.286 58.200 -0.644 0.000 0.945 79 S CB 1.665 64.388 63.200 -0.795 0.000 1.077 79 S HN 0.634 nan 8.310 nan 0.000 0.485 80 W N 2.892 124.086 121.300 -0.176 0.000 2.736 80 W HA 0.566 5.215 4.660 -0.018 0.000 0.335 80 W C -1.602 174.817 176.519 -0.167 0.000 1.059 80 W CA -0.820 56.472 57.345 -0.087 0.000 1.226 80 W CB 1.818 31.215 29.460 -0.105 0.000 1.416 80 W HN 0.372 nan 8.180 nan 0.000 0.505 81 L N 2.750 123.957 121.223 -0.027 0.000 2.349 81 L HA 0.551 4.881 4.340 -0.017 0.000 0.278 81 L C 0.039 176.901 176.870 -0.014 0.000 0.996 81 L CA -0.679 53.983 54.840 -0.296 0.000 0.825 81 L CB 1.295 42.866 42.059 -0.814 0.000 1.243 81 L HN 0.075 nan 8.230 nan 0.000 0.412 82 V N 2.795 122.836 119.914 0.212 0.000 3.158 82 V HA 0.609 4.719 4.120 -0.017 0.000 0.311 82 V C 0.089 176.449 176.094 0.444 0.000 1.181 82 V CA -0.980 61.511 62.300 0.319 0.000 1.054 82 V CB 2.138 34.070 31.823 0.183 0.000 1.085 82 V HN 0.634 nan 8.190 nan 0.000 0.446 83 L N 0.081 121.464 121.223 0.267 0.000 2.464 83 L HA 1.110 5.440 4.340 -0.017 0.000 0.264 83 L C -0.003 176.915 176.870 0.080 0.000 1.062 83 L CA -0.781 54.111 54.840 0.086 0.000 0.935 83 L CB 1.381 43.352 42.059 -0.145 0.000 1.603 83 L HN 0.771 nan 8.230 nan 0.000 0.528 84 A N 0.000 122.836 122.820 0.027 0.000 2.254 84 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 84 A CA 0.000 52.061 52.037 0.040 0.000 0.836 84 A CB 0.000 19.031 19.000 0.052 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486