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 1h64_1_J DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.592 176.600 -0.014 0.000 0.000 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 4 R N 1.868 122.359 120.500 -0.016 0.000 2.738 4 R HA 0.224 4.564 4.340 -0.000 0.000 0.268 4 R C -1.856 174.427 176.300 -0.028 0.000 1.062 4 R CA -1.200 54.888 56.100 -0.019 0.000 1.158 4 R CB -0.012 30.277 30.300 -0.018 0.000 1.046 4 R HN -0.096 nan 8.270 nan 0.000 0.493 5 P HA -0.232 nan 4.420 nan 0.000 0.215 5 P C 1.193 178.451 177.300 -0.070 0.000 1.163 5 P CA 1.116 64.190 63.100 -0.043 0.000 0.894 5 P CB 0.098 31.779 31.700 -0.032 0.000 0.791 6 L N -0.539 120.647 121.223 -0.062 0.000 2.131 6 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 6 L C 1.557 178.375 176.870 -0.086 0.000 1.092 6 L CA 2.015 56.801 54.840 -0.089 0.000 0.759 6 L CB -1.213 40.832 42.059 -0.023 0.000 0.903 6 L HN -0.116 nan 8.230 nan 0.000 0.435 7 D N -0.953 119.423 120.400 -0.041 0.000 2.097 7 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 7 D C 2.337 178.633 176.300 -0.005 0.000 0.984 7 D CA 1.617 55.613 54.000 -0.006 0.000 0.826 7 D CB -0.311 40.484 40.800 -0.008 0.000 0.973 7 D HN 0.256 nan 8.370 nan 0.000 0.460 8 V N 1.449 121.339 119.914 -0.040 0.000 2.343 8 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 8 V C 2.535 178.575 176.094 -0.091 0.000 1.051 8 V CA 1.110 63.380 62.300 -0.049 0.000 1.036 8 V CB -0.346 31.448 31.823 -0.048 0.000 0.654 8 V HN 0.200 nan 8.190 nan 0.000 0.451 9 I N -0.372 120.098 120.570 -0.166 0.000 2.202 9 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 9 I C 2.553 178.460 176.117 -0.351 0.000 1.091 9 I CA 2.093 63.215 61.300 -0.297 0.000 1.368 9 I CB -0.620 37.093 38.000 -0.479 0.000 1.058 9 I HN 0.404 nan 8.210 nan 0.000 0.410 10 H N 1.729 120.559 119.070 -0.400 0.000 2.319 10 H HA -0.122 4.434 4.556 0.001 0.000 0.299 10 H C 2.254 177.561 175.328 -0.035 0.000 1.092 10 H CA 1.772 57.726 56.048 -0.158 0.000 1.302 10 H CB 0.041 29.800 29.762 -0.005 0.000 1.373 10 H HN 0.101 nan 8.280 nan 0.000 0.497 11 R N -0.333 120.148 120.500 -0.031 0.000 2.285 11 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 11 R C 1.496 177.749 176.300 -0.079 0.000 1.068 11 R CA 0.963 57.036 56.100 -0.044 0.000 1.004 11 R CB 0.190 30.500 30.300 0.015 0.000 0.873 11 R HN 0.226 nan 8.270 nan 0.000 0.467 12 S N 0.672 116.314 115.700 -0.097 0.000 2.575 12 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 12 S C 0.574 175.134 174.600 -0.067 0.000 0.966 12 S CA -0.194 57.963 58.200 -0.071 0.000 0.911 12 S CB 0.127 63.287 63.200 -0.068 0.000 0.780 12 S HN 0.178 nan 8.310 nan 0.000 0.514 13 L N 2.696 123.860 121.223 -0.099 0.000 2.540 13 L HA 0.003 4.343 4.340 -0.000 0.000 0.276 13 L C 0.346 177.190 176.870 -0.044 0.000 1.212 13 L CA 0.229 55.031 54.840 -0.064 0.000 0.893 13 L CB 0.090 42.078 42.059 -0.119 0.000 1.138 13 L HN 0.198 nan 8.230 nan 0.000 0.491 14 D N 0.523 120.912 120.400 -0.018 0.000 3.077 14 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 14 D C -0.115 176.180 176.300 -0.008 0.000 1.125 14 D CA 1.158 55.152 54.000 -0.011 0.000 0.970 14 D CB -0.504 40.287 40.800 -0.015 0.000 1.110 14 D HN 0.383 nan 8.370 nan 0.000 0.419 15 K N 0.475 120.869 120.400 -0.010 0.000 2.295 15 K HA 0.490 4.810 4.320 -0.000 0.000 0.239 15 K C -0.301 176.300 176.600 0.002 0.000 0.991 15 K CA -0.735 55.548 56.287 -0.006 0.000 0.845 15 K CB 1.356 33.848 32.500 -0.014 0.000 1.197 15 K HN -0.070 nan 8.250 nan 0.000 0.441 16 D N 0.595 121.000 120.400 0.007 0.000 2.345 16 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 16 D C -0.734 175.574 176.300 0.014 0.000 1.108 16 D CA -0.210 53.800 54.000 0.016 0.000 0.894 16 D CB 0.778 41.590 40.800 0.020 0.000 1.203 16 D HN 0.293 nan 8.370 nan 0.000 0.430 17 V N 1.089 121.017 119.914 0.023 0.000 3.147 17 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 17 V C -1.585 174.533 176.094 0.040 0.000 1.209 17 V CA -1.171 61.141 62.300 0.020 0.000 1.023 17 V CB 1.559 33.388 31.823 0.009 0.000 1.059 17 V HN 0.497 nan 8.190 nan 0.000 0.435 18 L N 3.017 124.261 121.223 0.035 0.000 2.313 18 L HA 0.833 5.173 4.340 -0.000 0.000 0.283 18 L C -0.726 176.172 176.870 0.048 0.000 1.013 18 L CA -0.258 54.612 54.840 0.050 0.000 0.816 18 L CB 1.696 43.774 42.059 0.033 0.000 1.236 18 L HN 0.662 nan 8.230 nan 0.000 0.419 19 V N 6.969 126.934 119.914 0.085 0.000 2.313 19 V HA 0.420 4.539 4.120 -0.000 0.000 0.278 19 V C 0.228 176.360 176.094 0.063 0.000 1.017 19 V CA -0.418 61.928 62.300 0.077 0.000 0.823 19 V CB 1.031 32.920 31.823 0.110 0.000 1.010 19 V HN 0.610 nan 8.190 nan 0.000 0.443 20 I N 5.785 126.355 120.570 0.000 0.000 2.342 20 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 20 I C -0.335 175.716 176.117 -0.110 0.000 1.010 20 I CA -0.373 60.891 61.300 -0.059 0.000 1.308 20 I CB 1.229 39.198 38.000 -0.051 0.000 1.400 20 I HN 0.340 nan 8.210 nan 0.000 0.488 21 L N 6.730 127.805 121.223 -0.247 0.000 2.360 21 L HA 0.253 4.592 4.340 -0.000 0.000 0.271 21 L C 0.916 177.609 176.870 -0.295 0.000 1.057 21 L CA -0.344 54.298 54.840 -0.330 0.000 0.803 21 L CB 1.134 42.795 42.059 -0.665 0.000 1.207 21 L HN 0.528 nan 8.230 nan 0.000 0.445 22 K N 1.401 121.685 120.400 -0.195 0.000 3.322 22 K HA 0.141 4.461 4.320 -0.000 0.000 0.291 22 K C -0.207 176.329 176.600 -0.106 0.000 1.131 22 K CA 0.246 56.462 56.287 -0.118 0.000 1.185 22 K CB -0.019 32.444 32.500 -0.061 0.000 1.338 22 K HN 0.219 nan 8.250 nan 0.000 0.380 23 K N 0.085 120.377 120.400 -0.180 0.000 2.722 23 K HA 0.113 4.432 4.320 -0.000 0.000 0.174 23 K C 0.527 177.164 176.600 0.062 0.000 1.173 23 K CA 0.401 56.672 56.287 -0.028 0.000 1.143 23 K CB 1.063 33.647 32.500 0.138 0.000 0.850 23 K HN 0.512 nan 8.250 nan 0.000 0.477 24 G N 1.445 110.220 108.800 -0.042 0.000 2.299 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 24 G C 0.126 175.073 174.900 0.078 0.000 1.027 24 G CA 0.462 45.591 45.100 0.048 0.000 0.619 24 G HN 0.264 nan 8.290 nan 0.000 0.513 25 F N 1.534 121.444 119.950 -0.066 0.000 2.461 25 F HA 0.911 5.438 4.527 -0.000 0.000 0.332 25 F C 0.136 175.852 175.800 -0.140 0.000 1.073 25 F CA -1.232 56.697 58.000 -0.119 0.000 1.017 25 F CB 0.839 39.733 39.000 -0.176 0.000 1.301 25 F HN 0.511 nan 8.300 nan 0.000 0.492 26 E N -0.209 119.945 120.200 -0.077 0.000 2.446 26 E HA 0.600 4.949 4.350 -0.000 0.000 0.276 26 E C -2.205 174.279 176.600 -0.193 0.000 0.969 26 E CA -0.870 55.450 56.400 -0.133 0.000 0.800 26 E CB 2.398 32.075 29.700 -0.039 0.000 1.341 26 E HN 0.565 nan 8.360 nan 0.000 0.460 27 F N -0.017 119.976 119.950 0.073 0.000 2.551 27 F HA 0.566 5.093 4.527 0.000 0.000 0.316 27 F C 0.136 175.971 175.800 0.059 0.000 1.089 27 F CA -0.859 57.196 58.000 0.091 0.000 0.915 27 F CB 2.593 41.631 39.000 0.062 0.000 1.186 27 F HN 0.347 nan 8.300 nan 0.000 0.456 28 R N 1.379 122.044 120.500 0.275 0.000 2.686 28 R HA 0.848 5.188 4.340 -0.000 0.000 0.286 28 R C -0.812 175.582 176.300 0.157 0.000 0.969 28 R CA -0.573 55.624 56.100 0.162 0.000 0.898 28 R CB 2.101 32.468 30.300 0.113 0.000 1.183 28 R HN 0.918 nan 8.270 nan 0.000 0.456 29 G N 2.028 110.891 108.800 0.104 0.000 2.320 29 G HA2 0.136 4.096 3.960 -0.000 0.000 0.296 29 G HA3 0.136 4.096 3.960 -0.000 0.000 0.296 29 G C -1.878 173.053 174.900 0.052 0.000 1.306 29 G CA -1.017 44.133 45.100 0.084 0.000 0.836 29 G HN 0.535 nan 8.290 nan 0.000 0.517 30 R N 0.036 120.561 120.500 0.041 0.000 2.234 30 R HA 0.494 4.834 4.340 -0.000 0.000 0.324 30 R C -0.300 176.013 176.300 0.020 0.000 1.054 30 R CA -0.655 55.461 56.100 0.026 0.000 0.912 30 R CB 0.723 31.037 30.300 0.023 0.000 1.030 30 R HN 0.495 nan 8.270 nan 0.000 0.455 31 L N 7.389 128.622 121.223 0.016 0.000 2.418 31 L HA 0.156 4.495 4.340 -0.000 0.000 0.274 31 L C 0.482 177.368 176.870 0.026 0.000 1.135 31 L CA 0.631 55.484 54.840 0.022 0.000 0.870 31 L CB 0.760 42.828 42.059 0.015 0.000 1.154 31 L HN 0.828 nan 8.230 nan 0.000 0.462 32 I N 1.622 122.212 120.570 0.032 0.000 4.327 32 I HA 0.670 4.840 4.170 -0.000 0.000 0.331 32 I C 0.567 176.703 176.117 0.032 0.000 1.348 32 I CA 0.074 61.388 61.300 0.024 0.000 1.152 32 I CB 0.324 38.330 38.000 0.009 0.000 1.151 32 I HN 0.629 nan 8.210 nan 0.000 0.410 33 G N 1.007 109.849 108.800 0.071 0.000 2.547 33 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 33 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 33 G C -1.915 173.073 174.900 0.147 0.000 1.471 33 G CA -0.357 44.770 45.100 0.044 0.000 0.798 33 G HN 0.376 nan 8.290 nan 0.000 0.504 34 Y N -1.076 119.221 120.300 -0.005 0.000 2.741 34 Y HA 0.745 5.295 4.550 -0.001 0.000 0.339 34 Y C -1.471 174.430 175.900 0.001 0.000 1.226 34 Y CA -1.045 57.054 58.100 -0.001 0.000 1.072 34 Y CB 1.032 39.494 38.460 0.003 0.000 1.331 34 Y HN 0.860 nan 8.280 nan 0.000 0.453 35 D N 0.298 120.757 120.400 0.098 0.000 2.614 35 D HA 0.291 4.931 4.640 -0.000 0.000 0.264 35 D C 0.093 176.440 176.300 0.078 0.000 1.092 35 D CA -0.756 53.236 54.000 -0.014 0.000 1.071 35 D CB 1.282 42.073 40.800 -0.016 0.000 1.443 35 D HN 0.632 nan 8.370 nan 0.000 0.528 36 I N -0.033 120.466 120.570 -0.118 0.000 2.700 36 I HA -0.168 4.002 4.170 -0.000 0.000 0.261 36 I C 1.185 177.196 176.117 -0.176 0.000 1.219 36 I CA 1.279 62.488 61.300 -0.151 0.000 1.463 36 I CB -0.432 37.418 38.000 -0.249 0.000 1.092 36 I HN 0.351 nan 8.210 nan 0.000 0.452 37 H N 0.463 119.569 119.070 0.059 0.000 2.539 37 H HA 0.259 4.815 4.556 -0.001 0.000 0.267 37 H C 1.214 176.567 175.328 0.041 0.000 0.982 37 H CA 0.382 56.453 56.048 0.038 0.000 1.146 37 H CB 0.184 29.961 29.762 0.024 0.000 1.382 37 H HN 0.266 nan 8.280 nan 0.000 0.577 38 L N 0.302 121.610 121.223 0.141 0.000 4.351 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.410 38 L C -0.377 176.555 176.870 0.103 0.000 1.150 38 L CA 0.025 54.929 54.840 0.106 0.000 0.961 38 L CB -1.566 40.528 42.059 0.059 0.000 2.130 38 L HN 0.291 nan 8.230 nan 0.000 0.787 39 N N 0.997 119.775 118.700 0.130 0.000 2.518 39 N HA 0.522 5.261 4.740 -0.000 0.000 0.266 39 N C 0.137 175.700 175.510 0.088 0.000 1.196 39 N CA 0.306 53.406 53.050 0.083 0.000 0.947 39 N CB 1.801 40.339 38.487 0.085 0.000 1.098 39 N HN 0.214 nan 8.380 nan 0.000 0.450 40 V N -1.288 118.651 119.914 0.041 0.000 3.102 40 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 40 V C -0.371 175.719 176.094 -0.007 0.000 1.135 40 V CA -0.887 61.444 62.300 0.053 0.000 1.022 40 V CB 1.988 33.835 31.823 0.039 0.000 1.056 40 V HN 0.210 nan 8.190 nan 0.000 0.436 41 V N 3.136 123.054 119.914 0.007 0.000 2.483 41 V HA 0.544 4.664 4.120 -0.000 0.000 0.297 41 V C -0.357 175.723 176.094 -0.024 0.000 1.027 41 V CA -0.339 61.943 62.300 -0.031 0.000 0.855 41 V CB 1.373 33.184 31.823 -0.019 0.000 0.995 41 V HN 0.797 nan 8.190 nan 0.000 0.424 42 L N 3.838 125.027 121.223 -0.056 0.000 2.334 42 L HA 0.897 5.237 4.340 -0.000 0.000 0.276 42 L C 0.259 177.125 176.870 -0.006 0.000 1.014 42 L CA -0.656 54.169 54.840 -0.025 0.000 0.815 42 L CB 1.978 44.016 42.059 -0.034 0.000 1.268 42 L HN 0.710 nan 8.230 nan 0.000 0.428 43 A N 0.986 123.817 122.820 0.019 0.000 2.324 43 A HA 0.504 4.824 4.320 -0.000 0.000 0.330 43 A C -0.408 177.208 177.584 0.053 0.000 1.165 43 A CA -0.434 51.622 52.037 0.031 0.000 0.813 43 A CB 0.550 19.564 19.000 0.023 0.000 1.197 43 A HN 0.882 nan 8.150 nan 0.000 0.484 44 D N -0.261 120.180 120.400 0.068 0.000 2.735 44 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 44 D C 0.336 176.703 176.300 0.111 0.000 1.175 44 D CA 1.481 55.529 54.000 0.080 0.000 0.683 44 D CB -1.267 39.565 40.800 0.054 0.000 1.008 44 D HN 0.979 nan 8.370 nan 0.000 0.416 45 A N 1.250 124.171 122.820 0.169 0.000 2.279 45 A HA 0.631 4.951 4.320 -0.000 0.000 0.303 45 A C 0.501 178.284 177.584 0.331 0.000 1.108 45 A CA -0.531 51.648 52.037 0.237 0.000 0.830 45 A CB 1.054 20.188 19.000 0.224 0.000 1.106 45 A HN 0.246 nan 8.150 nan 0.000 0.493 46 E N 1.114 121.515 120.200 0.336 0.000 2.272 46 E HA 0.497 4.846 4.350 -0.000 0.000 0.269 46 E C -1.058 175.743 176.600 0.335 0.000 0.877 46 E CA -0.685 55.886 56.400 0.285 0.000 0.755 46 E CB 1.732 31.516 29.700 0.139 0.000 1.192 46 E HN 0.637 nan 8.360 nan 0.000 0.422 47 M N 4.260 124.036 119.600 0.294 0.000 2.108 47 M HA 0.365 4.845 4.480 -0.000 0.000 0.354 47 M C -1.492 174.797 176.300 -0.020 0.000 1.229 47 M CA -0.443 54.874 55.300 0.029 0.000 1.081 47 M CB 0.407 33.034 32.600 0.046 0.000 1.606 47 M HN 0.634 nan 8.290 nan 0.000 0.467 48 I N 5.445 125.985 120.570 -0.050 0.000 2.355 48 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 48 I C -0.562 175.558 176.117 0.005 0.000 0.999 48 I CA -0.549 60.745 61.300 -0.010 0.000 1.163 48 I CB 1.606 39.613 38.000 0.010 0.000 1.316 48 I HN 0.638 nan 8.210 nan 0.000 0.454 49 Q N 5.018 124.817 119.800 -0.001 0.000 2.333 49 Q HA 0.238 4.577 4.340 -0.000 0.000 0.268 49 Q C -0.885 175.121 176.000 0.011 0.000 1.007 49 Q CA -0.768 55.044 55.803 0.015 0.000 0.810 49 Q CB 1.901 30.622 28.738 -0.029 0.000 1.264 49 Q HN 0.520 nan 8.270 nan 0.000 0.452 50 D N 1.883 122.297 120.400 0.022 0.000 2.751 50 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 50 D C 0.816 177.121 176.300 0.008 0.000 1.149 50 D CA 1.858 55.866 54.000 0.013 0.000 0.682 50 D CB -1.034 39.771 40.800 0.008 0.000 1.068 50 D HN 1.113 nan 8.370 nan 0.000 0.429 51 G N -0.780 108.026 108.800 0.009 0.000 2.176 51 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 51 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 51 G C 0.009 174.912 174.900 0.004 0.000 0.979 51 G CA 0.384 45.488 45.100 0.007 0.000 0.641 51 G HN 0.483 nan 8.290 nan 0.000 0.530 52 E N 0.019 120.219 120.200 0.001 0.000 2.187 52 E HA 0.493 4.842 4.350 -0.000 0.000 0.268 52 E C -0.066 176.531 176.600 -0.006 0.000 0.896 52 E CA -0.975 55.423 56.400 -0.004 0.000 0.766 52 E CB 2.649 32.343 29.700 -0.009 0.000 1.142 52 E HN 0.057 nan 8.360 nan 0.000 0.408 53 V N 4.031 123.943 119.914 -0.002 0.000 2.425 53 V HA -0.067 4.052 4.120 -0.000 0.000 0.276 53 V C 0.963 177.046 176.094 -0.018 0.000 1.017 53 V CA 0.461 62.761 62.300 -0.001 0.000 1.062 53 V CB 0.674 32.500 31.823 0.005 0.000 0.997 53 V HN 0.627 nan 8.190 nan 0.000 0.476 54 V N 4.767 124.665 119.914 -0.028 0.000 3.471 54 V HA 0.217 4.337 4.120 -0.000 0.000 0.258 54 V C 0.712 176.767 176.094 -0.065 0.000 1.192 54 V CA 0.982 63.254 62.300 -0.047 0.000 1.116 54 V CB -0.323 31.462 31.823 -0.064 0.000 0.792 54 V HN 0.870 nan 8.190 nan 0.000 0.459 55 K N -0.840 119.518 120.400 -0.070 0.000 2.642 55 K HA 0.582 4.901 4.320 -0.000 0.000 0.290 55 K C -1.171 175.287 176.600 -0.237 0.000 1.006 55 K CA -0.751 55.422 56.287 -0.189 0.000 0.869 55 K CB 2.535 34.872 32.500 -0.270 0.000 1.499 55 K HN -0.010 nan 8.250 nan 0.000 0.403 56 R N 1.137 121.391 120.500 -0.411 0.000 2.750 56 R HA 0.530 4.870 4.340 -0.000 0.000 0.281 56 R C -1.460 174.540 176.300 -0.499 0.000 0.972 56 R CA -0.922 55.015 56.100 -0.272 0.000 0.912 56 R CB 1.524 31.764 30.300 -0.100 0.000 1.187 56 R HN 0.458 nan 8.270 nan 0.000 0.464 57 Y N -1.203 119.141 120.300 0.073 0.000 2.457 57 Y HA 0.298 4.848 4.550 0.000 0.000 0.343 57 Y C 1.123 177.043 175.900 0.032 0.000 0.994 57 Y CA -0.958 57.173 58.100 0.050 0.000 1.031 57 Y CB 1.985 40.475 38.460 0.051 0.000 1.246 57 Y HN 0.836 nan 8.280 nan 0.000 0.449 58 G N 1.541 110.434 108.800 0.155 0.000 2.422 58 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.218 58 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.218 58 G C 0.093 175.045 174.900 0.087 0.000 1.146 58 G CA 0.741 45.897 45.100 0.094 0.000 0.769 58 G HN 0.449 nan 8.290 nan 0.000 0.547 59 K N -1.038 119.417 120.400 0.091 0.000 2.543 59 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 59 K C -2.087 174.510 176.600 -0.006 0.000 0.934 59 K CA -0.773 55.535 56.287 0.036 0.000 0.810 59 K CB 1.975 34.486 32.500 0.017 0.000 1.315 59 K HN 0.040 nan 8.250 nan 0.000 0.433 60 I N 3.527 124.044 120.570 -0.089 0.000 2.752 60 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 60 I C -1.605 174.383 176.117 -0.214 0.000 1.219 60 I CA -0.971 60.198 61.300 -0.217 0.000 1.030 60 I CB 2.127 39.839 38.000 -0.480 0.000 1.259 60 I HN 0.382 nan 8.210 nan 0.000 0.423 61 V N 7.833 127.629 119.914 -0.197 0.000 2.347 61 V HA 0.458 4.577 4.120 -0.000 0.000 0.280 61 V C -0.009 175.971 176.094 -0.190 0.000 1.021 61 V CA -0.360 61.852 62.300 -0.148 0.000 0.847 61 V CB 1.257 33.028 31.823 -0.086 0.000 0.990 61 V HN 0.425 nan 8.190 nan 0.000 0.444 62 I N 5.084 125.542 120.570 -0.186 0.000 2.354 62 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 62 I C 0.504 176.578 176.117 -0.071 0.000 0.989 62 I CA -0.584 60.608 61.300 -0.180 0.000 1.188 62 I CB 1.381 39.237 38.000 -0.239 0.000 1.342 62 I HN 0.455 nan 8.210 nan 0.000 0.457 63 R N 3.732 124.207 120.500 -0.042 0.000 2.347 63 R HA 0.167 4.506 4.340 -0.000 0.000 0.304 63 R C 1.346 177.649 176.300 0.005 0.000 1.072 63 R CA -0.026 56.068 56.100 -0.011 0.000 0.980 63 R CB 0.943 31.237 30.300 -0.011 0.000 0.986 63 R HN 0.935 nan 8.270 nan 0.000 0.448 64 G N 2.084 110.899 108.800 0.025 0.000 2.462 64 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 64 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 64 G C 0.991 175.903 174.900 0.021 0.000 1.121 64 G CA 0.835 45.955 45.100 0.033 0.000 0.758 64 G HN 0.670 nan 8.290 nan 0.000 0.559 65 D N 0.522 120.930 120.400 0.012 0.000 2.263 65 D HA -0.068 4.571 4.640 -0.000 0.000 0.208 65 D C 1.842 178.144 176.300 0.003 0.000 0.971 65 D CA 0.789 54.792 54.000 0.005 0.000 0.867 65 D CB -0.079 40.718 40.800 -0.005 0.000 0.929 65 D HN 0.264 nan 8.370 nan 0.000 0.492 66 N N -0.412 118.291 118.700 0.004 0.000 2.230 66 N HA 0.039 4.779 4.740 -0.000 0.000 0.202 66 N C -0.561 174.933 175.510 -0.027 0.000 1.119 66 N CA -0.012 53.036 53.050 -0.004 0.000 0.851 66 N CB 1.427 39.926 38.487 0.019 0.000 0.990 66 N HN 0.054 nan 8.380 nan 0.000 0.497 67 V N 2.085 121.989 119.914 -0.016 0.000 2.498 67 V HA 0.085 4.205 4.120 -0.000 0.000 0.279 67 V C 1.292 177.368 176.094 -0.029 0.000 1.048 67 V CA -0.312 61.974 62.300 -0.023 0.000 0.967 67 V CB 1.892 33.712 31.823 -0.004 0.000 0.988 67 V HN 0.050 nan 8.190 nan 0.000 0.473 68 L N 5.141 126.337 121.223 -0.044 0.000 2.200 68 L HA 0.657 4.997 4.340 -0.000 0.000 0.200 68 L C 0.734 177.588 176.870 -0.027 0.000 1.072 68 L CA 1.748 56.565 54.840 -0.039 0.000 0.787 68 L CB 0.005 42.032 42.059 -0.054 0.000 0.957 68 L HN 0.776 nan 8.230 nan 0.000 0.459 69 A N -1.155 121.650 122.820 -0.026 0.000 2.610 69 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 69 A C -1.538 176.038 177.584 -0.013 0.000 1.086 69 A CA -0.451 51.575 52.037 -0.019 0.000 0.677 69 A CB 0.844 19.833 19.000 -0.019 0.000 1.278 69 A HN 0.033 nan 8.150 nan 0.000 0.414 70 I N 0.910 121.472 120.570 -0.014 0.000 2.534 70 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 70 I C -0.238 175.870 176.117 -0.014 0.000 1.077 70 I CA -0.393 60.901 61.300 -0.010 0.000 1.051 70 I CB 2.250 40.238 38.000 -0.019 0.000 1.234 70 I HN 0.521 nan 8.210 nan 0.000 0.425 71 S N 7.854 123.550 115.700 -0.006 0.000 2.552 71 S HA 0.573 5.042 4.470 -0.000 0.000 0.314 71 S C -2.672 171.924 174.600 -0.006 0.000 1.099 71 S CA -1.559 56.636 58.200 -0.008 0.000 1.070 71 S CB 1.438 64.636 63.200 -0.003 0.000 0.998 71 S HN 0.315 nan 8.310 nan 0.000 0.474 72 P HA 0.187 nan 4.420 nan 0.000 0.280 72 P C 0.067 177.364 177.300 -0.004 0.000 1.300 72 P CA -0.151 62.942 63.100 -0.011 0.000 0.785 72 P CB 0.419 32.107 31.700 -0.021 0.000 0.874 73 T N 0.000 114.555 114.554 0.002 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.103 62.100 0.005 0.000 0.000 73 T CB 0.000 68.875 68.868 0.011 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000