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 3cme_1_X 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 0.000 176.701 176.600 0.168 0.000 1.382 7 E CA 0.000 56.529 56.400 0.215 0.000 0.976 7 E CB 0.000 29.801 29.700 0.168 0.000 0.812 8 R N 1.887 122.533 120.500 0.244 0.000 2.716 8 R HA 0.581 4.921 4.340 0.000 0.000 0.271 8 R C -1.935 174.488 176.300 0.203 0.000 1.028 8 R CA -0.708 55.501 56.100 0.181 0.000 0.883 8 R CB 1.391 31.763 30.300 0.120 0.000 1.250 8 R HN 0.196 nan 8.270 nan 0.000 0.465 9 V N 2.185 122.174 119.914 0.125 0.000 2.427 9 V HA 0.497 4.617 4.120 0.000 0.000 0.286 9 V C -0.326 175.818 176.094 0.082 0.000 1.034 9 V CA -0.476 61.877 62.300 0.088 0.000 0.893 9 V CB 1.583 33.435 31.823 0.048 0.000 0.982 9 V HN 0.529 nan 8.190 nan 0.000 0.452 10 V N 3.355 123.304 119.914 0.059 0.000 2.960 10 V HA 0.568 4.688 4.120 0.000 0.000 0.315 10 V C -0.034 176.024 176.094 -0.060 0.000 1.087 10 V CA -0.607 61.705 62.300 0.019 0.000 0.982 10 V CB 2.606 34.462 31.823 0.054 0.000 1.039 10 V HN 0.848 nan 8.190 nan 0.000 0.437 11 T N 4.692 119.189 114.554 -0.094 0.000 2.893 11 T HA 0.499 4.849 4.350 0.000 0.000 0.324 11 T C -0.364 174.206 174.700 -0.216 0.000 1.082 11 T CA -0.187 61.845 62.100 -0.114 0.000 0.983 11 T CB 0.178 69.010 68.868 -0.059 0.000 1.005 11 T HN 0.323 nan 8.240 nan 0.000 0.475 12 I N 6.378 126.770 120.570 -0.296 0.000 2.322 12 I HA 0.276 4.446 4.170 0.000 0.000 0.292 12 I C -2.001 174.005 176.117 -0.185 0.000 1.060 12 I CA -3.217 57.822 61.300 -0.434 0.000 1.309 12 I CB 0.336 38.074 38.000 -0.436 0.000 1.415 12 I HN 0.266 nan 8.210 nan 0.000 0.492 13 P HA 0.245 nan 4.420 nan 0.000 0.279 13 P C -0.050 177.244 177.300 -0.011 0.000 1.239 13 P CA -0.281 62.804 63.100 -0.025 0.000 0.789 13 P CB 1.741 33.453 31.700 0.021 0.000 0.933 14 L N 2.803 124.014 121.223 -0.020 0.000 3.014 14 L HA 0.255 4.595 4.340 0.000 0.000 0.263 14 L C 2.239 179.098 176.870 -0.018 0.000 1.207 14 L CA -0.257 54.570 54.840 -0.020 0.000 1.017 14 L CB -0.293 41.742 42.059 -0.040 0.000 1.360 14 L HN 0.311 nan 8.230 nan 0.000 0.560 15 R N -0.979 119.516 120.500 -0.009 0.000 2.249 15 R HA -0.130 4.210 4.340 0.000 0.000 0.230 15 R C 0.565 176.859 176.300 -0.010 0.000 1.121 15 R CA 1.269 57.363 56.100 -0.010 0.000 0.997 15 R CB -0.425 29.873 30.300 -0.003 0.000 0.867 15 R HN 0.222 nan 8.270 nan 0.000 0.465 16 D N 1.231 121.630 120.400 -0.003 0.000 2.355 16 D HA 0.040 4.680 4.640 0.000 0.000 0.218 16 D C 1.416 177.705 176.300 -0.018 0.000 1.004 16 D CA 0.974 54.971 54.000 -0.004 0.000 0.880 16 D CB 0.300 41.106 40.800 0.010 0.000 0.911 16 D HN 0.448 nan 8.370 nan 0.000 0.528 17 A N 0.468 123.270 122.820 -0.030 0.000 2.235 17 A HA -0.048 4.272 4.320 0.000 0.000 0.208 17 A C 1.994 179.544 177.584 -0.056 0.000 1.172 17 A CA 0.288 52.294 52.037 -0.051 0.000 0.786 17 A CB -0.210 18.748 19.000 -0.071 0.000 0.804 17 A HN 0.074 nan 8.150 nan 0.000 0.479 18 R N -0.678 119.798 120.500 -0.040 0.000 2.161 18 R HA 0.087 4.427 4.340 0.000 0.000 0.213 18 R C 2.100 178.382 176.300 -0.030 0.000 1.055 18 R CA 0.845 56.924 56.100 -0.036 0.000 0.996 18 R CB -0.203 30.082 30.300 -0.025 0.000 0.901 18 R HN 0.438 nan 8.270 nan 0.000 0.456 19 A N 1.097 123.902 122.820 -0.026 0.000 2.209 19 A HA -0.084 4.236 4.320 0.000 0.000 0.212 19 A C 0.727 178.295 177.584 -0.027 0.000 1.158 19 A CA 0.512 52.537 52.037 -0.020 0.000 0.742 19 A CB -0.097 18.895 19.000 -0.014 0.000 0.790 19 A HN 0.143 nan 8.150 nan 0.000 0.472 20 E N 0.734 120.908 120.200 -0.043 0.000 2.248 20 E HA 0.399 4.749 4.350 0.000 0.000 0.272 20 E C -2.656 173.901 176.600 -0.071 0.000 1.008 20 E CA -2.681 53.682 56.400 -0.061 0.000 0.856 20 E CB 0.895 30.545 29.700 -0.083 0.000 1.120 20 E HN 0.059 nan 8.360 nan 0.000 0.397 21 P HA -0.010 nan 4.420 nan 0.000 0.267 21 P C 0.002 177.234 177.300 -0.113 0.000 1.209 21 P CA 0.038 63.100 63.100 -0.063 0.000 0.763 21 P CB 0.625 32.309 31.700 -0.027 0.000 0.816 22 N N 2.437 121.124 118.700 -0.022 0.000 2.165 22 N HA -0.227 4.513 4.740 0.000 0.000 0.198 22 N C 1.444 176.932 175.510 -0.035 0.000 0.999 22 N CA 1.546 54.582 53.050 -0.023 0.000 0.893 22 N CB -0.625 37.874 38.487 0.021 0.000 1.025 22 N HN 0.694 nan 8.380 nan 0.000 0.456 23 H N -0.492 118.547 119.070 -0.050 0.000 2.572 23 H HA 0.214 4.770 4.556 0.000 0.000 0.278 23 H C 0.243 175.527 175.328 -0.073 0.000 1.050 23 H CA 0.446 56.463 56.048 -0.053 0.000 1.168 23 H CB 0.061 29.807 29.762 -0.026 0.000 1.316 23 H HN 0.180 nan 8.280 nan 0.000 0.610 24 K N -0.009 120.145 120.400 -0.410 0.000 2.608 24 K HA 0.201 4.521 4.320 0.000 0.000 0.209 24 K C 1.664 178.079 176.600 -0.309 0.000 1.369 24 K CA -0.289 55.774 56.287 -0.373 0.000 1.029 24 K CB 0.845 33.085 32.500 -0.433 0.000 1.139 24 K HN -0.013 nan 8.250 nan 0.000 0.623 25 R N 1.299 121.640 120.500 -0.265 0.000 2.165 25 R HA -0.257 4.083 4.340 0.000 0.000 0.254 25 R C 2.195 178.319 176.300 -0.294 0.000 1.153 25 R CA 2.042 58.007 56.100 -0.226 0.000 0.971 25 R CB -0.603 29.589 30.300 -0.179 0.000 0.878 25 R HN 0.253 nan 8.270 nan 0.000 0.449 26 A N 1.725 124.258 122.820 -0.479 0.000 1.869 26 A HA -0.283 4.037 4.320 0.000 0.000 0.218 26 A C 1.640 178.931 177.584 -0.488 0.000 1.203 26 A CA 2.279 53.869 52.037 -0.746 0.000 0.638 26 A CB -0.762 17.241 19.000 -1.662 0.000 0.831 26 A HN 0.298 nan 8.150 nan 0.000 0.450 27 D N -0.607 119.580 120.400 -0.354 0.000 2.116 27 D HA -0.173 4.467 4.640 0.000 0.000 0.193 27 D C 1.897 178.176 176.300 -0.035 0.000 0.998 27 D CA 1.822 55.808 54.000 -0.022 0.000 0.836 27 D CB -0.237 40.581 40.800 0.029 0.000 0.951 27 D HN 0.418 nan 8.370 nan 0.000 0.449 28 K N 0.776 121.120 120.400 -0.093 0.000 2.026 28 K HA 0.002 4.322 4.320 0.000 0.000 0.208 28 K C 1.894 178.464 176.600 -0.051 0.000 1.048 28 K CA 1.401 57.651 56.287 -0.062 0.000 0.929 28 K CB -0.731 31.722 32.500 -0.079 0.000 0.713 28 K HN 0.065 nan 8.250 nan 0.000 0.439 29 A N 0.534 123.301 122.820 -0.088 0.000 1.884 29 A HA -0.284 4.036 4.320 0.000 0.000 0.219 29 A C 2.212 179.782 177.584 -0.024 0.000 1.197 29 A CA 2.526 54.522 52.037 -0.069 0.000 0.637 29 A CB -0.748 18.184 19.000 -0.113 0.000 0.827 29 A HN 0.424 nan 8.150 nan 0.000 0.450 30 M N -0.134 119.467 119.600 0.001 0.000 2.144 30 M HA -0.127 4.353 4.480 0.000 0.000 0.260 30 M C 1.842 178.164 176.300 0.036 0.000 1.067 30 M CA 1.517 56.848 55.300 0.053 0.000 1.095 30 M CB -0.738 31.943 32.600 0.135 0.000 1.365 30 M HN 0.498 nan 8.290 nan 0.000 0.406 31 I N -1.180 119.406 120.570 0.027 0.000 2.133 31 I HA -0.332 3.838 4.170 0.000 0.000 0.238 31 I C 2.106 178.241 176.117 0.030 0.000 1.074 31 I CA 1.189 62.504 61.300 0.025 0.000 1.342 31 I CB -0.777 37.233 38.000 0.017 0.000 1.053 31 I HN 0.218 nan 8.210 nan 0.000 0.404 32 L N 0.671 121.910 121.223 0.026 0.000 2.103 32 L HA -0.288 4.052 4.340 0.000 0.000 0.215 32 L C 2.595 179.508 176.870 0.071 0.000 1.080 32 L CA 1.647 56.515 54.840 0.047 0.000 0.764 32 L CB -0.686 41.391 42.059 0.030 0.000 0.890 32 L HN 0.288 nan 8.230 nan 0.000 0.435 33 I N -0.708 119.882 120.570 0.034 0.000 2.113 33 I HA -0.329 3.841 4.170 0.000 0.000 0.238 33 I C 2.899 179.043 176.117 0.044 0.000 1.070 33 I CA 1.374 62.684 61.300 0.017 0.000 1.332 33 I CB -0.350 37.643 38.000 -0.011 0.000 1.044 33 I HN 0.248 nan 8.210 nan 0.000 0.402 34 R N 1.220 121.738 120.500 0.031 0.000 2.080 34 R HA -0.225 4.115 4.340 0.000 0.000 0.236 34 R C 2.191 178.524 176.300 0.056 0.000 1.137 34 R CA 2.066 58.180 56.100 0.024 0.000 0.943 34 R CB -0.242 30.067 30.300 0.016 0.000 0.846 34 R HN 0.399 nan 8.270 nan 0.000 0.431 35 E N -0.717 119.523 120.200 0.067 0.000 2.097 35 E HA -0.278 4.072 4.350 0.000 0.000 0.196 35 E C 2.073 178.751 176.600 0.130 0.000 1.000 35 E CA 1.298 57.743 56.400 0.075 0.000 0.804 35 E CB -0.378 29.359 29.700 0.061 0.000 0.740 35 E HN 0.507 nan 8.360 nan 0.000 0.454 36 H N 1.289 120.407 119.070 0.080 0.000 2.293 36 H HA -0.062 4.494 4.556 0.000 0.000 0.300 36 H C 2.242 177.707 175.328 0.229 0.000 1.082 36 H CA 1.330 57.480 56.048 0.170 0.000 1.308 36 H CB -0.166 29.648 29.762 0.088 0.000 1.375 36 H HN 0.105 nan 8.280 nan 0.000 0.495 37 L N 0.245 121.657 121.223 0.315 0.000 2.012 37 L HA -0.190 4.150 4.340 0.000 0.000 0.210 37 L C 3.154 180.133 176.870 0.182 0.000 1.073 37 L CA 1.168 56.112 54.840 0.173 0.000 0.748 37 L CB -0.755 41.251 42.059 -0.089 0.000 0.891 37 L HN 0.259 nan 8.230 nan 0.000 0.431 38 A N 0.284 123.168 122.820 0.107 0.000 1.873 38 A HA -0.296 4.024 4.320 0.000 0.000 0.218 38 A C 2.450 180.091 177.584 0.095 0.000 1.193 38 A CA 2.358 54.443 52.037 0.080 0.000 0.629 38 A CB -0.596 18.428 19.000 0.040 0.000 0.826 38 A HN 0.385 nan 8.150 nan 0.000 0.447 39 K N -1.293 119.147 120.400 0.066 0.000 2.002 39 K HA -0.211 4.109 4.320 0.000 0.000 0.209 39 K C 1.953 178.517 176.600 -0.061 0.000 1.048 39 K CA 1.644 57.904 56.287 -0.046 0.000 0.930 39 K CB -0.473 31.925 32.500 -0.169 0.000 0.714 39 K HN 0.692 nan 8.250 nan 0.000 0.438 40 H N -1.287 117.827 119.070 0.074 0.000 2.457 40 H HA -0.078 4.478 4.556 0.000 0.000 0.294 40 H C 1.225 176.650 175.328 0.162 0.000 1.064 40 H CA 1.076 57.194 56.048 0.118 0.000 1.330 40 H CB 0.103 29.980 29.762 0.192 0.000 1.395 40 H HN 0.197 nan 8.280 nan 0.000 0.541 41 F N 0.523 120.537 119.950 0.108 0.000 2.660 41 F HA 0.134 4.661 4.527 0.000 0.000 0.302 41 F C 0.967 176.777 175.800 0.016 0.000 1.103 41 F CA -0.122 57.913 58.000 0.058 0.000 1.340 41 F CB 0.278 39.305 39.000 0.045 0.000 1.048 41 F HN -0.183 nan 8.300 nan 0.000 0.551 42 S N -0.165 115.611 115.700 0.126 0.000 3.641 42 S HA -0.123 4.347 4.470 0.000 0.000 0.346 42 S C 0.131 174.764 174.600 0.055 0.000 1.074 42 S CA 0.553 58.783 58.200 0.051 0.000 1.026 42 S CB -1.961 61.247 63.200 0.013 0.000 0.908 42 S HN 0.093 nan 8.310 nan 0.000 0.479 43 V N -0.653 119.306 119.914 0.074 0.000 3.182 43 V HA 0.618 4.738 4.120 0.000 0.000 0.311 43 V C 0.129 176.235 176.094 0.021 0.000 1.221 43 V CA -1.217 61.106 62.300 0.040 0.000 1.060 43 V CB 1.363 33.206 31.823 0.033 0.000 1.164 43 V HN 0.149 nan 8.190 nan 0.000 0.466 44 D N -0.028 120.374 120.400 0.004 0.000 2.175 44 D HA 0.337 4.977 4.640 0.000 0.000 0.248 44 D C 1.044 177.341 176.300 -0.006 0.000 1.047 44 D CA -0.388 53.611 54.000 -0.001 0.000 0.883 44 D CB 1.358 42.155 40.800 -0.005 0.000 1.180 44 D HN 0.603 nan 8.370 nan 0.000 0.438 45 E N 1.421 121.621 120.200 -0.001 0.000 2.068 45 E HA -0.252 4.098 4.350 0.000 0.000 0.207 45 E C 1.133 177.726 176.600 -0.011 0.000 1.032 45 E CA 1.457 57.855 56.400 -0.002 0.000 0.839 45 E CB -0.116 29.586 29.700 0.003 0.000 0.758 45 E HN 0.588 nan 8.360 nan 0.000 0.457 46 D N 0.908 121.302 120.400 -0.010 0.000 2.271 46 D HA -0.169 4.471 4.640 0.000 0.000 0.207 46 D C 1.669 177.955 176.300 -0.024 0.000 0.983 46 D CA 1.235 55.227 54.000 -0.013 0.000 0.878 46 D CB -0.202 40.593 40.800 -0.009 0.000 0.920 46 D HN 0.217 nan 8.370 nan 0.000 0.479 47 A N 0.719 123.520 122.820 -0.030 0.000 2.132 47 A HA 0.175 4.495 4.320 0.000 0.000 0.213 47 A C 1.224 178.762 177.584 -0.076 0.000 1.154 47 A CA -0.118 51.889 52.037 -0.050 0.000 0.753 47 A CB 0.150 19.122 19.000 -0.047 0.000 0.826 47 A HN 0.122 nan 8.150 nan 0.000 0.469 48 V N 1.214 121.088 119.914 -0.065 0.000 2.488 48 V HA 0.332 4.452 4.120 0.000 0.000 0.277 48 V C 0.353 176.403 176.094 -0.073 0.000 1.046 48 V CA -0.287 61.960 62.300 -0.087 0.000 0.986 48 V CB 0.696 32.477 31.823 -0.071 0.000 0.989 48 V HN 0.612 nan 8.190 nan 0.000 0.475 49 R N 5.767 126.215 120.500 -0.087 0.000 2.310 49 R HA 0.541 4.881 4.340 0.000 0.000 0.316 49 R C -1.250 175.018 176.300 -0.054 0.000 1.004 49 R CA -0.461 55.605 56.100 -0.058 0.000 0.900 49 R CB 0.519 30.789 30.300 -0.050 0.000 1.152 49 R HN 0.667 nan 8.270 nan 0.000 0.513 50 L N 3.425 124.624 121.223 -0.041 0.000 2.369 50 L HA 0.242 4.582 4.340 0.000 0.000 0.279 50 L C 0.225 177.082 176.870 -0.022 0.000 1.108 50 L CA -0.562 54.257 54.840 -0.034 0.000 0.852 50 L CB 0.651 42.699 42.059 -0.019 0.000 1.169 50 L HN 0.682 nan 8.230 nan 0.000 0.452 51 D N 5.033 125.421 120.400 -0.020 0.000 2.414 51 D HA 0.081 4.721 4.640 0.000 0.000 0.242 51 D C -1.539 174.756 176.300 -0.009 0.000 1.129 51 D CA -1.201 52.792 54.000 -0.012 0.000 0.885 51 D CB 1.304 42.100 40.800 -0.006 0.000 1.198 51 D HN 0.231 nan 8.370 nan 0.000 0.437 52 P HA -0.239 nan 4.420 nan 0.000 0.217 52 P C 1.185 178.482 177.300 -0.005 0.000 1.148 52 P CA 1.640 64.729 63.100 -0.017 0.000 0.834 52 P CB -0.043 31.641 31.700 -0.028 0.000 0.783 53 S N -0.919 114.780 115.700 -0.002 0.000 2.392 53 S HA -0.225 4.245 4.470 0.000 0.000 0.232 53 S C 1.892 176.500 174.600 0.014 0.000 1.041 53 S CA 1.480 59.683 58.200 0.004 0.000 1.026 53 S CB -1.706 61.495 63.200 0.002 0.000 0.845 53 S HN 0.144 nan 8.310 nan 0.000 0.465 54 I N 2.228 122.806 120.570 0.012 0.000 2.286 54 I HA -0.127 4.043 4.170 0.000 0.000 0.245 54 I C 2.799 178.952 176.117 0.060 0.000 1.104 54 I CA 1.403 62.715 61.300 0.021 0.000 1.397 54 I CB -0.630 37.373 38.000 0.005 0.000 1.072 54 I HN 0.337 nan 8.210 nan 0.000 0.417 55 N N 1.456 120.194 118.700 0.063 0.000 2.043 55 N HA -0.232 4.508 4.740 0.000 0.000 0.193 55 N C 1.737 177.342 175.510 0.159 0.000 1.037 55 N CA 1.777 54.897 53.050 0.116 0.000 0.851 55 N CB -0.080 38.416 38.487 0.015 0.000 1.027 55 N HN 0.285 nan 8.380 nan 0.000 0.422 56 E N -0.522 119.719 120.200 0.069 0.000 2.153 56 E HA -0.102 4.248 4.350 0.000 0.000 0.194 56 E C 1.857 178.524 176.600 0.111 0.000 0.988 56 E CA 0.983 57.427 56.400 0.074 0.000 0.811 56 E CB -0.174 29.541 29.700 0.025 0.000 0.746 56 E HN 0.523 nan 8.360 nan 0.000 0.466 57 A N 1.275 124.148 122.820 0.089 0.000 1.898 57 A HA -0.062 4.258 4.320 0.000 0.000 0.216 57 A C 2.359 179.991 177.584 0.081 0.000 1.181 57 A CA 1.540 53.616 52.037 0.066 0.000 0.620 57 A CB -0.540 18.482 19.000 0.037 0.000 0.819 57 A HN 0.295 nan 8.150 nan 0.000 0.442 58 A N -1.621 121.271 122.820 0.119 0.000 1.930 58 A HA -0.062 4.258 4.320 0.000 0.000 0.217 58 A C 1.427 179.038 177.584 0.045 0.000 1.175 58 A CA 1.014 53.090 52.037 0.065 0.000 0.627 58 A CB -0.688 18.354 19.000 0.070 0.000 0.815 58 A HN 0.688 nan 8.150 nan 0.000 0.443 59 W N -0.043 121.249 121.300 -0.013 0.000 3.314 59 W HA 0.549 5.209 4.660 0.000 0.000 0.419 59 W C 1.787 178.302 176.519 -0.007 0.000 1.021 59 W CA -0.222 57.118 57.345 -0.009 0.000 1.935 59 W CB -0.431 29.024 29.460 -0.008 0.000 1.008 59 W HN 0.419 nan 8.180 nan 0.000 0.803 60 A N 0.992 123.904 122.820 0.153 0.000 1.832 60 A HA -0.119 4.201 4.320 0.000 0.000 0.214 60 A C 1.823 179.451 177.584 0.075 0.000 1.200 60 A CA 0.937 53.033 52.037 0.097 0.000 0.610 60 A CB -0.349 18.684 19.000 0.056 0.000 0.842 60 A HN 0.293 nan 8.150 nan 0.000 0.444 61 R N -0.082 120.442 120.500 0.040 0.000 3.192 61 R HA 0.404 4.744 4.340 0.000 0.000 0.264 61 R C 0.870 177.185 176.300 0.025 0.000 1.464 61 R CA 0.415 56.529 56.100 0.024 0.000 1.309 61 R CB -0.663 29.637 30.300 0.000 0.000 1.283 61 R HN 0.784 nan 8.270 nan 0.000 0.584 62 G N 1.271 110.113 108.800 0.071 0.000 2.484 62 G HA2 -0.317 3.643 3.960 0.000 0.000 0.225 62 G HA3 -0.317 3.643 3.960 0.000 0.000 0.225 62 G C -0.051 174.848 174.900 -0.001 0.000 1.250 62 G CA -0.097 45.055 45.100 0.087 0.000 0.926 62 G HN 0.378 nan 8.290 nan 0.000 0.581 63 R N 0.330 120.786 120.500 -0.072 0.000 2.437 63 R HA 0.557 4.897 4.340 0.000 0.000 0.257 63 R C 1.933 178.064 176.300 -0.283 0.000 0.927 63 R CA 1.347 57.242 56.100 -0.341 0.000 1.078 63 R CB -0.048 30.140 30.300 -0.187 0.000 1.161 63 R HN 0.915 nan 8.270 nan 0.000 0.529 64 A N -0.129 122.600 122.820 -0.151 0.000 2.138 64 A HA 0.249 4.569 4.320 0.000 0.000 0.203 64 A C -0.062 177.458 177.584 -0.108 0.000 1.286 64 A CA -0.153 51.816 52.037 -0.113 0.000 0.929 64 A CB 0.390 19.368 19.000 -0.036 0.000 0.975 64 A HN 0.128 nan 8.150 nan 0.000 0.480 65 N N 1.464 120.107 118.700 -0.096 0.000 2.437 65 N HA 0.402 5.142 4.740 0.000 0.000 0.259 65 N C -1.123 174.328 175.510 -0.097 0.000 0.983 65 N CA 0.282 53.287 53.050 -0.075 0.000 0.937 65 N CB 1.499 39.962 38.487 -0.041 0.000 1.122 65 N HN 0.119 nan 8.380 nan 0.000 0.499 66 T N 1.752 116.249 114.554 -0.096 0.000 2.908 66 T HA 0.501 4.851 4.350 0.000 0.000 0.290 66 T C -2.324 172.339 174.700 -0.062 0.000 1.034 66 T CA -1.206 60.835 62.100 -0.100 0.000 1.010 66 T CB 2.061 70.852 68.868 -0.127 0.000 1.068 66 T HN 0.314 nan 8.240 nan 0.000 0.481 67 P HA 0.149 nan 4.420 nan 0.000 0.272 67 P C 0.681 177.957 177.300 -0.039 0.000 1.223 67 P CA -0.293 62.786 63.100 -0.035 0.000 0.784 67 P CB 0.720 32.404 31.700 -0.027 0.000 0.923 68 S N 0.873 116.554 115.700 -0.032 0.000 2.489 68 S HA 0.037 4.507 4.470 0.000 0.000 0.228 68 S C 0.604 175.185 174.600 -0.032 0.000 0.995 68 S CA 0.465 58.647 58.200 -0.030 0.000 0.934 68 S CB -0.241 62.945 63.200 -0.023 0.000 0.771 68 S HN 0.505 nan 8.310 nan 0.000 0.522 69 K N -0.386 119.992 120.400 -0.035 0.000 2.367 69 K HA 0.726 5.046 4.320 0.000 0.000 0.272 69 K C -1.702 174.869 176.600 -0.048 0.000 1.046 69 K CA -0.904 55.356 56.287 -0.044 0.000 0.895 69 K CB 1.814 34.291 32.500 -0.037 0.000 1.512 69 K HN 0.143 nan 8.250 nan 0.000 0.433 70 I N 0.864 121.397 120.570 -0.062 0.000 2.767 70 I HA 0.153 4.323 4.170 0.000 0.000 0.281 70 I C -1.684 174.392 176.117 -0.067 0.000 1.532 70 I CA -0.387 60.879 61.300 -0.056 0.000 1.103 70 I CB 1.428 39.397 38.000 -0.053 0.000 1.466 70 I HN 0.489 nan 8.210 nan 0.000 0.421 71 R N 5.297 125.770 120.500 -0.046 0.000 2.316 71 R HA 0.517 4.857 4.340 0.000 0.000 0.314 71 R C -0.914 175.362 176.300 -0.039 0.000 1.069 71 R CA -0.093 55.983 56.100 -0.040 0.000 0.959 71 R CB 1.448 31.736 30.300 -0.021 0.000 0.987 71 R HN 0.345 nan 8.270 nan 0.000 0.446 72 V N 4.795 124.680 119.914 -0.048 0.000 2.525 72 V HA 0.313 4.433 4.120 0.000 0.000 0.299 72 V C -0.733 175.344 176.094 -0.028 0.000 1.034 72 V CA -0.935 61.336 62.300 -0.049 0.000 0.863 72 V CB 1.585 33.358 31.823 -0.083 0.000 0.999 72 V HN 0.727 nan 8.190 nan 0.000 0.423 73 R N 5.866 126.358 120.500 -0.013 0.000 2.220 73 R HA 0.745 5.085 4.340 0.000 0.000 0.340 73 R C -0.296 176.002 176.300 -0.003 0.000 1.076 73 R CA 0.211 56.322 56.100 0.018 0.000 0.920 73 R CB 0.860 31.176 30.300 0.027 0.000 1.062 73 R HN 0.850 nan 8.270 nan 0.000 0.469 74 A N 3.202 126.022 122.820 -0.000 0.000 2.337 74 A HA 0.805 5.125 4.320 0.000 0.000 0.331 74 A C -1.083 176.568 177.584 0.111 0.000 1.137 74 A CA -0.639 51.330 52.037 -0.114 0.000 0.807 74 A CB 1.781 20.390 19.000 -0.652 0.000 1.250 74 A HN 0.815 nan 8.150 nan 0.000 0.468 75 A N 1.394 124.275 122.820 0.102 0.000 2.335 75 A HA 0.678 4.998 4.320 0.000 0.000 0.304 75 A C -0.202 177.510 177.584 0.213 0.000 1.118 75 A CA -0.601 51.609 52.037 0.288 0.000 0.757 75 A CB 0.703 19.935 19.000 0.387 0.000 1.188 75 A HN 0.932 nan 8.150 nan 0.000 0.460 76 R N 2.440 123.140 120.500 0.333 0.000 2.294 76 R HA 0.735 5.075 4.340 0.000 0.000 0.319 76 R C -1.071 175.357 176.300 0.213 0.000 0.984 76 R CA -0.193 56.017 56.100 0.183 0.000 0.861 76 R CB 0.403 30.919 30.300 0.360 0.000 1.104 76 R HN 0.992 nan 8.270 nan 0.000 0.451 77 F N 0.851 120.855 119.950 0.089 0.000 0.000 77 F HA 0.692 5.219 4.527 0.000 0.000 0.000 77 F C -1.356 174.470 175.800 0.043 0.000 0.000 77 F CA -0.747 57.288 58.000 0.058 0.000 0.000 77 F CB 0.415 39.444 39.000 0.048 0.000 0.000 77 F HN 0.803 nan 8.300 nan 0.000 0.000 78 E N 0.149 nan 120.200 nan 0.000 0.000 78 E HA 0.339 4.689 4.350 0.000 0.000 0.000 78 E C -0.058 176.609 176.600 0.111 0.000 0.000 78 E CA -0.251 56.278 56.400 0.215 0.000 0.000 78 E CB 0.303 30.137 29.700 0.224 0.000 0.000 78 E HN 0.471 nan 8.360 nan 0.000 0.000 79 E N 0.552 120.800 120.200 0.080 0.000 2.171 79 E HA -0.249 4.101 4.350 0.000 0.000 0.197 79 E C 1.406 178.029 176.600 0.038 0.000 0.997 79 E CA 1.939 58.370 56.400 0.052 0.000 0.810 79 E CB 0.039 29.764 29.700 0.041 0.000 0.738 79 E HN 0.528 nan 8.360 nan 0.000 0.467 80 E N 1.531 121.751 120.200 0.034 0.000 2.442 80 E HA 0.020 4.370 4.350 0.000 0.000 0.195 80 E C 0.321 176.926 176.600 0.008 0.000 1.030 80 E CA 0.679 57.089 56.400 0.017 0.000 0.869 80 E CB -0.222 29.485 29.700 0.011 0.000 0.857 80 E HN 0.272 nan 8.360 nan 0.000 0.505 81 G N 2.349 111.157 108.800 0.013 0.000 3.168 81 G HA2 -0.210 3.750 3.960 0.000 0.000 0.268 81 G HA3 -0.210 3.750 3.960 0.000 0.000 0.268 81 G C -0.634 174.241 174.900 -0.042 0.000 0.800 81 G CA 0.671 45.771 45.100 -0.001 0.000 0.765 81 G HN 0.400 nan 8.290 nan 0.000 0.368 82 E N 0.204 120.333 120.200 -0.117 0.000 2.423 82 E HA 0.859 5.209 4.350 0.000 0.000 0.280 82 E C -0.256 176.163 176.600 -0.302 0.000 1.030 82 E CA -0.473 55.830 56.400 -0.162 0.000 0.812 82 E CB 0.783 30.392 29.700 -0.151 0.000 1.313 82 E HN 1.749 nan 8.360 nan 0.000 0.456 83 A N 1.414 124.082 122.820 -0.254 0.000 2.350 83 A HA 0.799 5.119 4.320 0.000 0.000 0.324 83 A C -0.808 176.599 177.584 -0.295 0.000 1.118 83 A CA -0.826 51.021 52.037 -0.316 0.000 0.783 83 A CB 0.624 19.453 19.000 -0.285 0.000 1.236 83 A HN 0.575 nan 8.150 nan 0.000 0.457 84 I N 2.668 123.067 120.570 -0.285 0.000 2.406 84 I HA 0.515 4.685 4.170 0.000 0.000 0.290 84 I C -0.807 175.252 176.117 -0.095 0.000 0.999 84 I CA -0.684 60.535 61.300 -0.135 0.000 1.124 84 I CB 1.878 39.869 38.000 -0.014 0.000 1.289 84 I HN 0.411 nan 8.210 nan 0.000 0.441 85 V N 5.012 124.870 119.914 -0.093 0.000 3.102 85 V HA 0.610 4.730 4.120 0.000 0.000 0.312 85 V C -0.620 175.445 176.094 -0.048 0.000 1.135 85 V CA -0.718 61.528 62.300 -0.090 0.000 1.022 85 V CB 2.223 33.951 31.823 -0.159 0.000 1.056 85 V HN 0.889 nan 8.190 nan 0.000 0.436 86 E N 1.218 121.396 120.200 -0.036 0.000 2.456 86 E HA 0.859 5.209 4.350 0.000 0.000 0.276 86 E C -0.067 176.522 176.600 -0.019 0.000 0.981 86 E CA -0.628 55.760 56.400 -0.019 0.000 0.814 86 E CB 1.953 31.652 29.700 -0.002 0.000 1.382 86 E HN 0.781 nan 8.360 nan 0.000 0.459 87 A N 0.646 123.460 122.820 -0.010 0.000 2.668 87 A HA 0.447 4.767 4.320 0.000 0.000 0.223 87 A C 0.092 177.672 177.584 -0.006 0.000 1.896 87 A CA 1.197 53.229 52.037 -0.009 0.000 0.922 87 A CB -0.590 18.409 19.000 -0.001 0.000 1.713 87 A HN 0.933 nan 8.150 nan 0.000 0.750 88 E N 0.000 120.199 120.200 -0.002 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.401 56.400 0.001 0.000 0.976 88 E CB 0.000 29.701 29.700 0.002 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440