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 1n8r_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.723 176.600 0.205 0.000 1.382 7 E CA 0.000 56.546 56.400 0.244 0.000 0.976 7 E CB 0.000 29.797 29.700 0.162 0.000 0.812 8 R N 0.365 121.007 120.500 0.236 0.000 2.789 8 R HA 0.542 4.882 4.340 0.000 0.000 0.279 8 R C -1.979 174.425 176.300 0.174 0.000 1.010 8 R CA -0.857 55.343 56.100 0.168 0.000 0.855 8 R CB 0.750 31.124 30.300 0.125 0.000 1.312 8 R HN 0.189 nan 8.270 nan 0.000 0.479 9 V N 1.580 121.564 119.914 0.116 0.000 2.409 9 V HA 0.560 4.680 4.120 0.000 0.000 0.291 9 V C -0.700 175.446 176.094 0.087 0.000 1.020 9 V CA -0.563 61.792 62.300 0.092 0.000 0.848 9 V CB 1.647 33.502 31.823 0.053 0.000 0.990 9 V HN 0.503 nan 8.190 nan 0.000 0.430 10 V N 3.466 123.439 119.914 0.098 0.000 2.735 10 V HA 0.487 4.607 4.120 0.000 0.000 0.310 10 V C 0.072 176.170 176.094 0.007 0.000 1.061 10 V CA -0.570 61.775 62.300 0.075 0.000 0.913 10 V CB 2.543 34.471 31.823 0.175 0.000 1.005 10 V HN 0.838 nan 8.190 nan 0.000 0.428 11 T N 5.935 120.472 114.554 -0.028 0.000 2.762 11 T HA 0.478 4.828 4.350 0.000 0.000 0.303 11 T C -0.110 174.491 174.700 -0.165 0.000 0.977 11 T CA -0.193 61.866 62.100 -0.069 0.000 0.961 11 T CB -0.004 68.840 68.868 -0.040 0.000 0.944 11 T HN 0.328 nan 8.240 nan 0.000 0.481 12 I N 6.654 127.074 120.570 -0.250 0.000 2.352 12 I HA 0.297 4.467 4.170 0.000 0.000 0.290 12 I C -2.065 173.924 176.117 -0.214 0.000 1.036 12 I CA -3.407 57.627 61.300 -0.443 0.000 1.336 12 I CB 0.392 38.134 38.000 -0.430 0.000 1.407 12 I HN 0.286 nan 8.210 nan 0.000 0.497 13 P HA 0.329 nan 4.420 nan 0.000 0.290 13 P C -0.350 176.925 177.300 -0.042 0.000 1.276 13 P CA -0.407 62.660 63.100 -0.055 0.000 0.808 13 P CB 1.806 33.505 31.700 -0.002 0.000 0.966 14 L N 3.463 124.665 121.223 -0.036 0.000 3.141 14 L HA 0.312 4.652 4.340 0.000 0.000 0.267 14 L C 2.101 178.957 176.870 -0.024 0.000 1.281 14 L CA -0.316 54.505 54.840 -0.031 0.000 1.037 14 L CB -0.203 41.830 42.059 -0.045 0.000 1.407 14 L HN 0.344 nan 8.230 nan 0.000 0.566 15 R N -1.640 118.852 120.500 -0.012 0.000 2.189 15 R HA -0.048 4.292 4.340 0.000 0.000 0.218 15 R C 0.456 176.750 176.300 -0.008 0.000 1.074 15 R CA 0.960 57.054 56.100 -0.010 0.000 0.991 15 R CB -0.155 30.143 30.300 -0.002 0.000 0.883 15 R HN 0.152 nan 8.270 nan 0.000 0.457 16 D N 1.205 121.604 120.400 -0.002 0.000 2.349 16 D HA 0.068 4.708 4.640 0.000 0.000 0.224 16 D C 1.272 177.564 176.300 -0.013 0.000 1.029 16 D CA 0.814 54.814 54.000 -0.001 0.000 0.879 16 D CB 0.592 41.400 40.800 0.013 0.000 0.906 16 D HN 0.450 nan 8.370 nan 0.000 0.528 17 A N 0.271 123.075 122.820 -0.025 0.000 2.169 17 A HA -0.013 4.307 4.320 0.000 0.000 0.212 17 A C 1.916 179.472 177.584 -0.046 0.000 1.153 17 A CA 0.198 52.209 52.037 -0.043 0.000 0.756 17 A CB -0.091 18.873 19.000 -0.060 0.000 0.813 17 A HN 0.055 nan 8.150 nan 0.000 0.471 18 R N -0.457 120.023 120.500 -0.033 0.000 2.313 18 R HA 0.172 4.513 4.340 0.000 0.000 0.199 18 R C 1.902 178.189 176.300 -0.023 0.000 0.958 18 R CA 0.620 56.702 56.100 -0.030 0.000 1.047 18 R CB -0.121 30.166 30.300 -0.022 0.000 0.955 18 R HN 0.447 nan 8.270 nan 0.000 0.481 19 A N 1.032 123.839 122.820 -0.021 0.000 2.016 19 A HA -0.071 4.249 4.320 0.000 0.000 0.217 19 A C 0.856 178.428 177.584 -0.021 0.000 1.162 19 A CA 0.409 52.437 52.037 -0.016 0.000 0.662 19 A CB 0.074 19.067 19.000 -0.011 0.000 0.812 19 A HN 0.165 nan 8.150 nan 0.000 0.450 20 E N 1.222 121.401 120.200 -0.035 0.000 2.301 20 E HA 0.352 4.702 4.350 0.000 0.000 0.275 20 E C -2.480 174.086 176.600 -0.057 0.000 1.030 20 E CA -2.755 53.614 56.400 -0.050 0.000 0.852 20 E CB 0.641 30.298 29.700 -0.071 0.000 1.060 20 E HN 0.147 nan 8.360 nan 0.000 0.401 21 P HA -0.122 nan 4.420 nan 0.000 0.263 21 P C -0.074 177.193 177.300 -0.055 0.000 1.168 21 P CA 0.161 63.251 63.100 -0.016 0.000 0.759 21 P CB 0.637 32.351 31.700 0.023 0.000 0.782 22 N N 2.231 120.947 118.700 0.026 0.000 2.094 22 N HA -0.199 4.541 4.740 0.000 0.000 0.191 22 N C 1.685 177.198 175.510 0.006 0.000 1.023 22 N CA 1.492 54.547 53.050 0.008 0.000 0.857 22 N CB -0.878 37.628 38.487 0.032 0.000 1.013 22 N HN 0.679 nan 8.380 nan 0.000 0.426 23 H N 0.137 119.177 119.070 -0.050 0.000 2.560 23 H HA 0.069 4.625 4.556 0.000 0.000 0.283 23 H C 0.201 175.483 175.328 -0.077 0.000 1.028 23 H CA 0.785 56.801 56.048 -0.053 0.000 1.221 23 H CB -0.103 29.643 29.762 -0.027 0.000 1.363 23 H HN 0.213 nan 8.280 nan 0.000 0.594 24 K N 0.597 120.764 120.400 -0.390 0.000 2.506 24 K HA 0.249 4.569 4.320 0.000 0.000 0.204 24 K C 1.594 178.028 176.600 -0.277 0.000 1.045 24 K CA -0.355 55.711 56.287 -0.368 0.000 1.074 24 K CB 0.921 33.146 32.500 -0.458 0.000 0.842 24 K HN 0.066 nan 8.250 nan 0.000 0.514 25 R N 1.120 121.471 120.500 -0.248 0.000 2.094 25 R HA -0.176 4.164 4.340 0.000 0.000 0.239 25 R C 2.288 178.415 176.300 -0.289 0.000 1.137 25 R CA 1.810 57.778 56.100 -0.221 0.000 0.943 25 R CB -0.550 29.640 30.300 -0.183 0.000 0.850 25 R HN 0.226 nan 8.270 nan 0.000 0.433 26 A N 2.126 124.652 122.820 -0.490 0.000 1.870 26 A HA -0.308 4.012 4.320 0.000 0.000 0.219 26 A C 1.667 179.005 177.584 -0.408 0.000 1.224 26 A CA 2.427 54.012 52.037 -0.753 0.000 0.650 26 A CB -0.940 16.943 19.000 -1.861 0.000 0.836 26 A HN 0.337 nan 8.150 nan 0.000 0.454 27 D N -0.523 119.708 120.400 -0.282 0.000 2.127 27 D HA -0.209 4.431 4.640 0.000 0.000 0.190 27 D C 1.862 178.148 176.300 -0.023 0.000 1.000 27 D CA 1.899 55.905 54.000 0.010 0.000 0.839 27 D CB -0.350 40.473 40.800 0.038 0.000 0.955 27 D HN 0.423 nan 8.370 nan 0.000 0.446 28 K N 0.760 121.115 120.400 -0.076 0.000 2.074 28 K HA -0.088 4.232 4.320 0.000 0.000 0.209 28 K C 1.848 178.424 176.600 -0.040 0.000 1.048 28 K CA 1.553 57.809 56.287 -0.052 0.000 0.926 28 K CB -0.731 31.728 32.500 -0.069 0.000 0.713 28 K HN 0.130 nan 8.250 nan 0.000 0.444 29 A N 0.242 123.018 122.820 -0.073 0.000 1.865 29 A HA -0.212 4.108 4.320 0.000 0.000 0.217 29 A C 2.196 179.775 177.584 -0.007 0.000 1.191 29 A CA 2.213 54.218 52.037 -0.053 0.000 0.623 29 A CB -0.678 18.266 19.000 -0.093 0.000 0.826 29 A HN 0.395 nan 8.150 nan 0.000 0.444 30 M N -0.217 119.396 119.600 0.022 0.000 2.192 30 M HA -0.134 4.346 4.480 0.000 0.000 0.259 30 M C 1.779 178.112 176.300 0.054 0.000 1.071 30 M CA 1.438 56.783 55.300 0.075 0.000 1.082 30 M CB -0.636 32.062 32.600 0.164 0.000 1.373 30 M HN 0.483 nan 8.290 nan 0.000 0.408 31 I N -1.507 119.087 120.570 0.040 0.000 2.333 31 I HA -0.278 3.892 4.170 0.000 0.000 0.246 31 I C 2.007 178.148 176.117 0.040 0.000 1.106 31 I CA 0.798 62.119 61.300 0.036 0.000 1.411 31 I CB -0.383 37.632 38.000 0.025 0.000 1.082 31 I HN 0.240 nan 8.210 nan 0.000 0.420 32 L N 0.599 121.843 121.223 0.035 0.000 2.012 32 L HA -0.245 4.095 4.340 0.000 0.000 0.210 32 L C 2.570 179.490 176.870 0.084 0.000 1.073 32 L CA 1.615 56.488 54.840 0.055 0.000 0.748 32 L CB -0.552 41.528 42.059 0.034 0.000 0.891 32 L HN 0.221 nan 8.230 nan 0.000 0.431 33 I N -0.314 120.286 120.570 0.051 0.000 2.151 33 I HA -0.358 3.812 4.170 0.000 0.000 0.243 33 I C 2.888 179.058 176.117 0.089 0.000 1.080 33 I CA 1.504 62.835 61.300 0.052 0.000 1.339 33 I CB -0.428 37.585 38.000 0.022 0.000 1.039 33 I HN 0.299 nan 8.210 nan 0.000 0.409 34 R N 1.279 121.817 120.500 0.062 0.000 2.096 34 R HA -0.188 4.152 4.340 0.000 0.000 0.235 34 R C 1.983 178.326 176.300 0.072 0.000 1.127 34 R CA 1.647 57.778 56.100 0.050 0.000 0.968 34 R CB -0.118 30.200 30.300 0.030 0.000 0.861 34 R HN 0.455 nan 8.270 nan 0.000 0.440 35 E N -0.806 119.447 120.200 0.087 0.000 2.152 35 E HA -0.193 4.157 4.350 0.000 0.000 0.192 35 E C 1.896 178.571 176.600 0.125 0.000 0.983 35 E CA 0.677 57.126 56.400 0.081 0.000 0.818 35 E CB -0.229 29.510 29.700 0.065 0.000 0.758 35 E HN 0.482 nan 8.360 nan 0.000 0.467 36 H N 1.517 120.645 119.070 0.097 0.000 2.270 36 H HA -0.070 4.486 4.556 0.000 0.000 0.299 36 H C 2.234 177.729 175.328 0.277 0.000 1.077 36 H CA 1.328 57.497 56.048 0.202 0.000 1.294 36 H CB -0.076 29.797 29.762 0.185 0.000 1.371 36 H HN 0.106 nan 8.280 nan 0.000 0.491 37 L N 0.369 121.807 121.223 0.358 0.000 2.042 37 L HA -0.199 4.141 4.340 0.000 0.000 0.210 37 L C 3.104 180.117 176.870 0.237 0.000 1.076 37 L CA 1.158 56.171 54.840 0.289 0.000 0.749 37 L CB -0.627 41.447 42.059 0.025 0.000 0.893 37 L HN 0.289 nan 8.230 nan 0.000 0.432 38 A N -0.005 122.885 122.820 0.116 0.000 1.972 38 A HA -0.240 4.080 4.320 0.000 0.000 0.219 38 A C 2.427 180.042 177.584 0.051 0.000 1.169 38 A CA 1.994 54.072 52.037 0.068 0.000 0.635 38 A CB -0.388 18.629 19.000 0.028 0.000 0.810 38 A HN 0.406 nan 8.150 nan 0.000 0.446 39 K N -1.296 119.099 120.400 -0.008 0.000 2.021 39 K HA -0.143 4.177 4.320 0.000 0.000 0.205 39 K C 1.814 178.297 176.600 -0.195 0.000 1.047 39 K CA 1.205 57.398 56.287 -0.156 0.000 0.943 39 K CB -0.377 31.927 32.500 -0.327 0.000 0.725 39 K HN 0.575 nan 8.250 nan 0.000 0.439 40 H N -1.141 117.912 119.070 -0.029 0.000 2.521 40 H HA -0.052 4.504 4.556 0.000 0.000 0.286 40 H C 0.489 175.725 175.328 -0.153 0.000 1.034 40 H CA 0.910 56.903 56.048 -0.092 0.000 1.278 40 H CB 0.190 29.878 29.762 -0.123 0.000 1.386 40 H HN 0.197 nan 8.280 nan 0.000 0.567 41 F N 0.268 120.245 119.950 0.045 0.000 2.735 41 F HA 0.184 4.711 4.527 0.000 0.000 0.304 41 F C 0.692 176.487 175.800 -0.008 0.000 1.119 41 F CA -0.362 57.654 58.000 0.026 0.000 1.280 41 F CB 0.340 39.356 39.000 0.027 0.000 0.994 41 F HN -0.276 nan 8.300 nan 0.000 0.520 42 S N 1.047 116.795 115.700 0.081 0.000 3.231 42 S HA -0.104 4.366 4.470 0.000 0.000 0.334 42 S C -0.188 174.441 174.600 0.048 0.000 0.910 42 S CA 0.219 58.438 58.200 0.031 0.000 1.342 42 S CB -1.168 62.035 63.200 0.005 0.000 0.950 42 S HN 0.155 nan 8.310 nan 0.000 0.526 43 V N 1.065 121.007 119.914 0.047 0.000 3.216 43 V HA 0.384 4.504 4.120 0.000 0.000 0.302 43 V C -0.343 175.754 176.094 0.005 0.000 1.286 43 V CA -1.223 61.091 62.300 0.023 0.000 1.048 43 V CB 2.346 34.182 31.823 0.022 0.000 1.081 43 V HN 0.407 nan 8.190 nan 0.000 0.442 44 D N 0.910 121.305 120.400 -0.009 0.000 2.345 44 D HA 0.269 4.909 4.640 0.000 0.000 0.247 44 D C 1.126 177.419 176.300 -0.013 0.000 1.108 44 D CA -0.056 53.937 54.000 -0.011 0.000 0.894 44 D CB 1.089 41.881 40.800 -0.014 0.000 1.203 44 D HN 0.623 nan 8.370 nan 0.000 0.430 45 E N 1.170 121.365 120.200 -0.008 0.000 2.396 45 E HA -0.166 4.184 4.350 0.000 0.000 0.200 45 E C 0.489 177.082 176.600 -0.013 0.000 1.023 45 E CA 0.671 57.067 56.400 -0.006 0.000 0.857 45 E CB 0.147 29.848 29.700 0.002 0.000 0.775 45 E HN 0.478 nan 8.360 nan 0.000 0.525 46 D N 0.918 121.308 120.400 -0.016 0.000 2.194 46 D HA -0.048 4.592 4.640 0.000 0.000 0.204 46 D C 1.707 177.988 176.300 -0.030 0.000 0.964 46 D CA 0.885 54.874 54.000 -0.019 0.000 0.846 46 D CB 0.123 40.914 40.800 -0.016 0.000 0.962 46 D HN 0.182 nan 8.370 nan 0.000 0.490 47 A N 0.755 123.551 122.820 -0.040 0.000 2.251 47 A HA 0.127 4.447 4.320 0.000 0.000 0.209 47 A C 0.995 178.527 177.584 -0.086 0.000 1.187 47 A CA -0.009 51.989 52.037 -0.064 0.000 0.823 47 A CB 0.220 19.178 19.000 -0.070 0.000 0.846 47 A HN -0.005 nan 8.150 nan 0.000 0.486 48 V N 1.339 121.212 119.914 -0.068 0.000 2.408 48 V HA 0.269 4.389 4.120 0.000 0.000 0.267 48 V C 0.412 176.465 176.094 -0.070 0.000 1.047 48 V CA -0.335 61.915 62.300 -0.083 0.000 0.937 48 V CB 0.581 32.369 31.823 -0.059 0.000 0.999 48 V HN 0.555 nan 8.190 nan 0.000 0.472 49 R N 6.040 126.489 120.500 -0.086 0.000 2.295 49 R HA 0.604 4.944 4.340 0.000 0.000 0.324 49 R C -1.286 174.982 176.300 -0.053 0.000 0.968 49 R CA -0.600 55.465 56.100 -0.059 0.000 0.837 49 R CB 0.872 31.142 30.300 -0.052 0.000 1.133 49 R HN 0.706 nan 8.270 nan 0.000 0.450 50 L N 3.988 125.192 121.223 -0.033 0.000 2.265 50 L HA 0.305 4.645 4.340 0.000 0.000 0.289 50 L C -0.174 176.687 176.870 -0.015 0.000 1.033 50 L CA -0.972 53.854 54.840 -0.023 0.000 0.814 50 L CB 1.434 43.489 42.059 -0.006 0.000 1.203 50 L HN 0.720 nan 8.230 nan 0.000 0.423 51 D N 5.116 125.508 120.400 -0.014 0.000 2.425 51 D HA 0.085 4.725 4.640 0.000 0.000 0.247 51 D C -1.532 174.765 176.300 -0.006 0.000 1.147 51 D CA -1.131 52.864 54.000 -0.008 0.000 0.879 51 D CB 1.360 42.158 40.800 -0.004 0.000 1.179 51 D HN 0.229 nan 8.370 nan 0.000 0.456 52 P HA -0.305 nan 4.420 nan 0.000 0.219 52 P C 1.283 178.580 177.300 -0.005 0.000 1.151 52 P CA 1.901 64.990 63.100 -0.019 0.000 0.850 52 P CB -0.062 31.621 31.700 -0.028 0.000 0.784 53 S N -0.831 114.869 115.700 0.001 0.000 2.368 53 S HA -0.254 4.216 4.470 0.000 0.000 0.226 53 S C 1.913 176.526 174.600 0.023 0.000 1.044 53 S CA 1.749 59.955 58.200 0.010 0.000 1.062 53 S CB -1.771 61.434 63.200 0.008 0.000 0.931 53 S HN 0.109 nan 8.310 nan 0.000 0.440 54 I N 2.626 123.209 120.570 0.022 0.000 2.163 54 I HA -0.222 3.948 4.170 0.000 0.000 0.243 54 I C 2.869 179.029 176.117 0.071 0.000 1.085 54 I CA 1.762 63.083 61.300 0.035 0.000 1.347 54 I CB -0.784 37.229 38.000 0.023 0.000 1.044 54 I HN 0.400 nan 8.210 nan 0.000 0.408 55 N N 1.350 120.091 118.700 0.068 0.000 2.025 55 N HA -0.249 4.491 4.740 0.000 0.000 0.194 55 N C 1.728 177.340 175.510 0.171 0.000 1.044 55 N CA 1.928 55.047 53.050 0.116 0.000 0.851 55 N CB -0.170 38.315 38.487 -0.004 0.000 1.036 55 N HN 0.309 nan 8.380 nan 0.000 0.422 56 E N -0.412 119.833 120.200 0.075 0.000 2.171 56 E HA -0.187 4.163 4.350 0.000 0.000 0.197 56 E C 1.891 178.565 176.600 0.123 0.000 0.997 56 E CA 1.040 57.492 56.400 0.087 0.000 0.810 56 E CB -0.231 29.489 29.700 0.032 0.000 0.738 56 E HN 0.541 nan 8.360 nan 0.000 0.467 57 A N 1.541 124.420 122.820 0.098 0.000 1.858 57 A HA -0.106 4.214 4.320 0.000 0.000 0.216 57 A C 2.426 180.064 177.584 0.089 0.000 1.190 57 A CA 1.682 53.763 52.037 0.074 0.000 0.617 57 A CB -0.726 18.301 19.000 0.046 0.000 0.827 57 A HN 0.301 nan 8.150 nan 0.000 0.443 58 A N -1.659 121.233 122.820 0.121 0.000 1.902 58 A HA -0.142 4.178 4.320 0.000 0.000 0.217 58 A C 1.793 179.400 177.584 0.040 0.000 1.181 58 A CA 1.438 53.516 52.037 0.068 0.000 0.623 58 A CB -0.822 18.225 19.000 0.079 0.000 0.818 58 A HN 0.734 nan 8.150 nan 0.000 0.443 59 W N -0.398 120.897 121.300 -0.008 0.000 3.256 59 W HA 0.403 5.063 4.660 0.000 0.000 0.269 59 W C 2.285 178.802 176.519 -0.003 0.000 1.310 59 W CA -0.051 57.291 57.345 -0.005 0.000 1.673 59 W CB -0.327 29.130 29.460 -0.005 0.000 1.115 59 W HN 0.416 nan 8.180 nan 0.000 0.686 60 A N 1.138 124.062 122.820 0.172 0.000 1.954 60 A HA -0.251 4.069 4.320 0.000 0.000 0.222 60 A C 1.849 179.477 177.584 0.074 0.000 1.199 60 A CA 1.668 53.766 52.037 0.102 0.000 0.657 60 A CB -0.497 18.540 19.000 0.063 0.000 0.823 60 A HN 0.363 nan 8.150 nan 0.000 0.463 61 R N -1.130 119.397 120.500 0.045 0.000 2.694 61 R HA 0.415 4.755 4.340 0.000 0.000 0.334 61 R C 0.541 176.853 176.300 0.020 0.000 1.143 61 R CA 0.341 56.456 56.100 0.025 0.000 1.073 61 R CB -0.059 30.242 30.300 0.001 0.000 1.366 61 R HN 0.778 nan 8.270 nan 0.000 0.577 62 G N 0.956 109.792 108.800 0.060 0.000 2.712 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.683 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.683 62 G C -0.026 174.824 174.900 -0.084 0.000 1.320 62 G CA -0.343 44.791 45.100 0.056 0.000 0.847 62 G HN 0.354 nan 8.290 nan 0.000 0.553 63 R N -0.039 120.395 120.500 -0.111 0.000 2.189 63 R HA 0.211 4.551 4.340 0.000 0.000 0.223 63 R C 2.558 178.674 176.300 -0.308 0.000 1.092 63 R CA 2.239 58.100 56.100 -0.398 0.000 0.989 63 R CB -0.335 29.843 30.300 -0.202 0.000 0.876 63 R HN 1.026 nan 8.270 nan 0.000 0.457 64 A N -0.230 122.501 122.820 -0.148 0.000 2.252 64 A HA 0.162 4.482 4.320 0.000 0.000 0.213 64 A C -0.075 177.451 177.584 -0.095 0.000 1.188 64 A CA -0.163 51.813 52.037 -0.102 0.000 0.863 64 A CB 0.393 19.378 19.000 -0.026 0.000 0.893 64 A HN 0.188 nan 8.150 nan 0.000 0.495 65 N N 1.219 119.860 118.700 -0.099 0.000 2.898 65 N HA 0.189 4.929 4.740 0.000 0.000 0.245 65 N C -1.092 174.363 175.510 -0.092 0.000 1.185 65 N CA 0.134 53.140 53.050 -0.074 0.000 0.879 65 N CB 1.081 39.544 38.487 -0.041 0.000 1.157 65 N HN 0.017 nan 8.380 nan 0.000 0.503 66 T N 2.577 117.063 114.554 -0.114 0.000 2.882 66 T HA 0.351 4.701 4.350 0.000 0.000 0.287 66 T C -1.946 172.711 174.700 -0.070 0.000 0.992 66 T CA -0.980 61.051 62.100 -0.113 0.000 1.076 66 T CB 1.314 70.092 68.868 -0.150 0.000 0.961 66 T HN 0.276 nan 8.240 nan 0.000 0.490 67 P HA 0.141 nan 4.420 nan 0.000 0.272 67 P C 0.643 177.920 177.300 -0.039 0.000 1.223 67 P CA -0.338 62.740 63.100 -0.037 0.000 0.784 67 P CB 0.792 32.476 31.700 -0.026 0.000 0.923 68 S N 1.240 116.921 115.700 -0.032 0.000 2.428 68 S HA -0.026 4.444 4.470 0.000 0.000 0.230 68 S C 0.709 175.288 174.600 -0.034 0.000 1.014 68 S CA 0.730 58.912 58.200 -0.031 0.000 0.957 68 S CB -0.275 62.911 63.200 -0.023 0.000 0.784 68 S HN 0.492 nan 8.310 nan 0.000 0.499 69 K N -0.209 120.170 120.400 -0.035 0.000 2.399 69 K HA 0.757 5.077 4.320 0.000 0.000 0.260 69 K C -1.549 175.025 176.600 -0.043 0.000 1.049 69 K CA -0.877 55.383 56.287 -0.044 0.000 0.890 69 K CB 2.227 34.705 32.500 -0.037 0.000 1.430 69 K HN 0.154 nan 8.250 nan 0.000 0.459 70 I N 0.861 121.398 120.570 -0.054 0.000 2.724 70 I HA 0.201 4.371 4.170 0.000 0.000 0.284 70 I C -1.578 174.511 176.117 -0.047 0.000 1.388 70 I CA -0.447 60.828 61.300 -0.042 0.000 1.081 70 I CB 1.397 39.374 38.000 -0.037 0.000 1.368 70 I HN 0.491 nan 8.210 nan 0.000 0.429 71 R N 5.451 125.935 120.500 -0.027 0.000 2.316 71 R HA 0.565 4.905 4.340 0.000 0.000 0.314 71 R C -1.003 175.291 176.300 -0.010 0.000 1.069 71 R CA -0.239 55.850 56.100 -0.018 0.000 0.959 71 R CB 1.603 31.899 30.300 -0.006 0.000 0.987 71 R HN 0.367 nan 8.270 nan 0.000 0.446 72 V N 4.142 124.053 119.914 -0.004 0.000 2.588 72 V HA 0.356 4.476 4.120 0.000 0.000 0.304 72 V C -0.674 175.436 176.094 0.027 0.000 1.042 72 V CA -0.893 61.409 62.300 0.003 0.000 0.877 72 V CB 1.928 33.743 31.823 -0.012 0.000 0.996 72 V HN 0.679 nan 8.190 nan 0.000 0.425 73 R N 4.559 125.071 120.500 0.020 0.000 2.229 73 R HA 0.793 5.133 4.340 0.000 0.000 0.332 73 R C -0.553 175.750 176.300 0.004 0.000 0.989 73 R CA -0.020 56.102 56.100 0.036 0.000 0.842 73 R CB 1.226 31.547 30.300 0.035 0.000 1.119 73 R HN 0.839 nan 8.270 nan 0.000 0.456 74 A N 2.937 125.758 122.820 0.003 0.000 2.413 74 A HA 0.862 5.182 4.320 0.000 0.000 0.307 74 A C -1.412 176.157 177.584 -0.024 0.000 1.087 74 A CA -0.633 51.318 52.037 -0.143 0.000 0.750 74 A CB 1.950 20.620 19.000 -0.550 0.000 1.296 74 A HN 0.797 nan 8.150 nan 0.000 0.423 75 A N 0.842 123.642 122.820 -0.033 0.000 2.435 75 A HA 0.842 5.162 4.320 0.000 0.000 0.304 75 A C -0.337 177.301 177.584 0.091 0.000 1.064 75 A CA -0.653 51.479 52.037 0.157 0.000 0.727 75 A CB 1.251 20.415 19.000 0.272 0.000 1.284 75 A HN 1.048 nan 8.150 nan 0.000 0.415 76 R N 0.885 121.527 120.500 0.236 0.000 2.670 76 R HA 0.826 5.166 4.340 0.000 0.000 0.289 76 R C -1.024 175.402 176.300 0.210 0.000 0.965 76 R CA -0.355 55.799 56.100 0.090 0.000 0.899 76 R CB 1.025 31.477 30.300 0.255 0.000 1.173 76 R HN 1.327 nan 8.270 nan 0.000 0.456 77 F N -0.447 119.536 119.950 0.054 0.000 3.902 77 F HA 0.369 4.896 4.527 0.000 0.000 0.313 77 F C -1.012 174.804 175.800 0.026 0.000 0.939 77 F CA -0.508 57.516 58.000 0.039 0.000 0.790 77 F CB -0.007 39.011 39.000 0.031 0.000 1.773 77 F HN 0.854 nan 8.300 nan 0.000 0.444 78 E N -0.175 120.317 120.200 0.487 0.000 8.397 78 E HA -0.180 4.170 4.350 0.000 0.000 0.427 78 E C 0.046 176.725 176.600 0.131 0.000 1.445 78 E CA 1.106 57.691 56.400 0.309 0.000 2.591 78 E CB -0.615 29.226 29.700 0.234 0.000 1.208 78 E HN 0.919 nan 8.360 nan 0.000 0.380 79 E N 0.507 120.762 120.200 0.091 0.000 2.442 79 E HA 0.069 4.419 4.350 0.000 0.000 0.195 79 E C 1.348 177.965 176.600 0.030 0.000 1.030 79 E CA 1.484 57.917 56.400 0.054 0.000 0.869 79 E CB 0.168 29.896 29.700 0.046 0.000 0.857 79 E HN 0.445 nan 8.360 nan 0.000 0.505 80 E N 0.380 120.589 120.200 0.016 0.000 2.541 80 E HA 0.227 4.577 4.350 0.000 0.000 0.219 80 E C -0.237 176.353 176.600 -0.016 0.000 0.922 80 E CA 0.281 56.680 56.400 -0.001 0.000 1.095 80 E CB 0.545 30.241 29.700 -0.006 0.000 1.112 80 E HN 0.257 nan 8.360 nan 0.000 0.516 81 G N 2.237 111.021 108.800 -0.028 0.000 3.172 81 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 81 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 81 G C -0.583 174.251 174.900 -0.110 0.000 1.009 81 G CA 0.140 45.209 45.100 -0.052 0.000 0.787 81 G HN 0.269 nan 8.290 nan 0.000 0.559 82 E N 0.259 120.338 120.200 -0.202 0.000 2.427 82 E HA 0.781 5.131 4.350 0.000 0.000 0.279 82 E C -0.522 175.858 176.600 -0.366 0.000 1.120 82 E CA -0.860 55.384 56.400 -0.260 0.000 0.869 82 E CB 0.989 30.510 29.700 -0.298 0.000 1.393 82 E HN 2.163 nan 8.360 nan 0.000 0.443 83 A N 1.226 123.855 122.820 -0.318 0.000 2.422 83 A HA 0.712 5.032 4.320 0.000 0.000 0.302 83 A C -1.167 176.252 177.584 -0.275 0.000 1.041 83 A CA -0.725 51.108 52.037 -0.342 0.000 0.708 83 A CB 1.070 19.841 19.000 -0.382 0.000 1.257 83 A HN 0.521 nan 8.150 nan 0.000 0.414 84 I N 2.620 123.061 120.570 -0.214 0.000 2.433 84 I HA 0.561 4.731 4.170 0.000 0.000 0.292 84 I C -0.766 175.293 176.117 -0.096 0.000 1.001 84 I CA -0.787 60.453 61.300 -0.100 0.000 1.119 84 I CB 1.907 39.920 38.000 0.021 0.000 1.289 84 I HN 0.411 nan 8.210 nan 0.000 0.438 85 V N 5.126 124.989 119.914 -0.086 0.000 3.040 85 V HA 0.623 4.743 4.120 0.000 0.000 0.312 85 V C -0.680 175.394 176.094 -0.034 0.000 1.115 85 V CA -0.652 61.601 62.300 -0.079 0.000 0.998 85 V CB 2.349 34.101 31.823 -0.119 0.000 1.042 85 V HN 0.923 nan 8.190 nan 0.000 0.433 86 E N 1.178 121.365 120.200 -0.020 0.000 2.423 86 E HA 0.780 5.130 4.350 0.000 0.000 0.280 86 E C -0.495 176.105 176.600 0.000 0.000 1.030 86 E CA -0.835 55.562 56.400 -0.005 0.000 0.812 86 E CB 1.853 31.555 29.700 0.003 0.000 1.313 86 E HN 0.957 nan 8.360 nan 0.000 0.456 87 A N 0.941 123.764 122.820 0.005 0.000 2.454 87 A HA 0.237 4.557 4.320 0.000 0.000 0.256 87 A C -0.060 177.529 177.584 0.008 0.000 1.132 87 A CA 0.457 52.498 52.037 0.007 0.000 0.810 87 A CB -0.021 18.985 19.000 0.010 0.000 1.083 87 A HN 0.655 nan 8.150 nan 0.000 0.516 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.406 56.400 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440