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 1yit_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 0.000 176.712 176.600 0.187 0.000 1.382 7 E CA 0.000 56.538 56.400 0.231 0.000 0.976 7 E CB 0.000 29.798 29.700 0.163 0.000 0.812 8 R N 0.452 121.087 120.500 0.225 0.000 2.741 8 R HA 0.510 4.850 4.340 0.000 0.000 0.276 8 R C -1.962 174.441 176.300 0.172 0.000 1.028 8 R CA -0.802 55.391 56.100 0.156 0.000 0.865 8 R CB 0.817 31.178 30.300 0.102 0.000 1.268 8 R HN 0.150 nan 8.270 nan 0.000 0.475 9 V N 1.650 121.629 119.914 0.108 0.000 2.435 9 V HA 0.579 4.699 4.120 0.000 0.000 0.290 9 V C -0.504 175.638 176.094 0.080 0.000 1.030 9 V CA -0.543 61.809 62.300 0.087 0.000 0.881 9 V CB 1.603 33.455 31.823 0.049 0.000 0.983 9 V HN 0.514 nan 8.190 nan 0.000 0.445 10 V N 3.177 123.140 119.914 0.081 0.000 2.876 10 V HA 0.474 4.594 4.120 0.000 0.000 0.312 10 V C -0.034 176.045 176.094 -0.024 0.000 1.085 10 V CA -0.565 61.766 62.300 0.051 0.000 0.945 10 V CB 2.688 34.598 31.823 0.146 0.000 1.017 10 V HN 0.867 nan 8.190 nan 0.000 0.428 11 T N 5.751 120.271 114.554 -0.056 0.000 2.753 11 T HA 0.499 4.849 4.350 0.000 0.000 0.297 11 T C -0.197 174.393 174.700 -0.184 0.000 0.981 11 T CA -0.177 61.870 62.100 -0.087 0.000 0.956 11 T CB 0.049 68.888 68.868 -0.049 0.000 0.936 11 T HN 0.314 nan 8.240 nan 0.000 0.463 12 I N 6.742 127.162 120.570 -0.251 0.000 2.325 12 I HA 0.310 4.480 4.170 0.000 0.000 0.291 12 I C -2.129 173.886 176.117 -0.171 0.000 1.019 12 I CA -3.403 57.667 61.300 -0.383 0.000 1.302 12 I CB 0.683 38.453 38.000 -0.384 0.000 1.401 12 I HN 0.283 nan 8.210 nan 0.000 0.485 13 P HA 0.313 nan 4.420 nan 0.000 0.286 13 P C -0.199 177.087 177.300 -0.025 0.000 1.269 13 P CA -0.360 62.719 63.100 -0.034 0.000 0.787 13 P CB 1.739 33.445 31.700 0.010 0.000 0.920 14 L N 3.462 124.668 121.223 -0.030 0.000 3.066 14 L HA 0.281 4.621 4.340 0.000 0.000 0.265 14 L C 2.190 179.045 176.870 -0.025 0.000 1.232 14 L CA -0.269 54.553 54.840 -0.030 0.000 1.031 14 L CB -0.290 41.741 42.059 -0.047 0.000 1.379 14 L HN 0.327 nan 8.230 nan 0.000 0.563 15 R N -1.472 119.019 120.500 -0.014 0.000 2.189 15 R HA -0.091 4.249 4.340 0.000 0.000 0.223 15 R C 0.509 176.802 176.300 -0.011 0.000 1.092 15 R CA 1.117 57.209 56.100 -0.013 0.000 0.989 15 R CB -0.299 29.998 30.300 -0.005 0.000 0.876 15 R HN 0.112 nan 8.270 nan 0.000 0.457 16 D N 0.946 121.343 120.400 -0.004 0.000 2.349 16 D HA 0.090 4.730 4.640 0.000 0.000 0.224 16 D C 1.117 177.408 176.300 -0.015 0.000 1.029 16 D CA 0.736 54.734 54.000 -0.003 0.000 0.879 16 D CB 0.628 41.434 40.800 0.011 0.000 0.906 16 D HN 0.460 nan 8.370 nan 0.000 0.528 17 A N -0.103 122.700 122.820 -0.028 0.000 2.218 17 A HA 0.041 4.361 4.320 0.000 0.000 0.209 17 A C 1.896 179.450 177.584 -0.050 0.000 1.168 17 A CA 0.066 52.075 52.037 -0.047 0.000 0.804 17 A CB 0.005 18.964 19.000 -0.067 0.000 0.834 17 A HN 0.049 nan 8.150 nan 0.000 0.482 18 R N -0.444 120.035 120.500 -0.036 0.000 2.307 18 R HA 0.125 4.465 4.340 0.000 0.000 0.199 18 R C 1.972 178.258 176.300 -0.023 0.000 1.000 18 R CA 0.707 56.789 56.100 -0.031 0.000 1.023 18 R CB -0.133 30.154 30.300 -0.023 0.000 0.908 18 R HN 0.451 nan 8.270 nan 0.000 0.473 19 A N 1.052 123.859 122.820 -0.022 0.000 2.016 19 A HA -0.079 4.241 4.320 0.000 0.000 0.217 19 A C 0.861 178.433 177.584 -0.019 0.000 1.162 19 A CA 0.428 52.456 52.037 -0.015 0.000 0.662 19 A CB 0.047 19.041 19.000 -0.011 0.000 0.812 19 A HN 0.167 nan 8.150 nan 0.000 0.450 20 E N 1.114 121.294 120.200 -0.033 0.000 2.266 20 E HA 0.359 4.709 4.350 0.000 0.000 0.277 20 E C -2.545 174.023 176.600 -0.054 0.000 1.018 20 E CA -2.793 53.578 56.400 -0.047 0.000 0.840 20 E CB 0.713 30.372 29.700 -0.068 0.000 1.082 20 E HN 0.117 nan 8.360 nan 0.000 0.395 21 P HA -0.107 nan 4.420 nan 0.000 0.261 21 P C -0.050 177.210 177.300 -0.066 0.000 1.173 21 P CA 0.196 63.289 63.100 -0.012 0.000 0.760 21 P CB 0.600 32.334 31.700 0.057 0.000 0.783 22 N N 2.498 121.205 118.700 0.012 0.000 2.060 22 N HA -0.210 4.530 4.740 0.000 0.000 0.195 22 N C 1.604 177.099 175.510 -0.026 0.000 1.028 22 N CA 1.539 54.584 53.050 -0.008 0.000 0.861 22 N CB -0.853 37.650 38.487 0.026 0.000 1.029 22 N HN 0.690 nan 8.380 nan 0.000 0.428 23 H N 0.173 119.219 119.070 -0.040 0.000 2.568 23 H HA 0.100 4.656 4.556 0.000 0.000 0.281 23 H C 0.207 175.504 175.328 -0.053 0.000 1.028 23 H CA 0.708 56.733 56.048 -0.038 0.000 1.199 23 H CB -0.096 29.657 29.762 -0.015 0.000 1.352 23 H HN 0.227 nan 8.280 nan 0.000 0.605 24 K N 0.218 120.354 120.400 -0.440 0.000 2.533 24 K HA 0.233 4.553 4.320 0.000 0.000 0.202 24 K C 1.657 178.084 176.600 -0.288 0.000 1.096 24 K CA -0.321 55.737 56.287 -0.381 0.000 1.056 24 K CB 0.923 33.151 32.500 -0.453 0.000 0.890 24 K HN 0.022 nan 8.250 nan 0.000 0.552 25 R N 1.194 121.540 120.500 -0.256 0.000 2.113 25 R HA -0.188 4.152 4.340 0.000 0.000 0.244 25 R C 2.270 178.382 176.300 -0.314 0.000 1.142 25 R CA 1.869 57.831 56.100 -0.230 0.000 0.953 25 R CB -0.524 29.664 30.300 -0.186 0.000 0.860 25 R HN 0.221 nan 8.270 nan 0.000 0.438 26 A N 1.864 124.374 122.820 -0.516 0.000 1.884 26 A HA -0.298 4.022 4.320 0.000 0.000 0.219 26 A C 1.573 178.834 177.584 -0.539 0.000 1.197 26 A CA 2.384 53.909 52.037 -0.852 0.000 0.637 26 A CB -0.717 17.133 19.000 -1.917 0.000 0.827 26 A HN 0.322 nan 8.150 nan 0.000 0.450 27 D N -0.625 119.576 120.400 -0.333 0.000 2.078 27 D HA -0.136 4.504 4.640 0.000 0.000 0.193 27 D C 1.880 178.151 176.300 -0.047 0.000 0.990 27 D CA 1.666 55.644 54.000 -0.036 0.000 0.827 27 D CB -0.356 40.460 40.800 0.026 0.000 0.975 27 D HN 0.368 nan 8.370 nan 0.000 0.451 28 K N 0.950 121.297 120.400 -0.088 0.000 2.160 28 K HA -0.061 4.259 4.320 0.000 0.000 0.206 28 K C 1.787 178.355 176.600 -0.053 0.000 1.047 28 K CA 1.369 57.620 56.287 -0.060 0.000 0.930 28 K CB -0.651 31.805 32.500 -0.073 0.000 0.720 28 K HN 0.112 nan 8.250 nan 0.000 0.450 29 A N 0.222 122.988 122.820 -0.090 0.000 1.858 29 A HA -0.192 4.128 4.320 0.000 0.000 0.216 29 A C 2.187 179.753 177.584 -0.030 0.000 1.190 29 A CA 2.081 54.073 52.037 -0.075 0.000 0.617 29 A CB -0.652 18.272 19.000 -0.127 0.000 0.827 29 A HN 0.378 nan 8.150 nan 0.000 0.443 30 M N -0.101 119.493 119.600 -0.010 0.000 2.144 30 M HA -0.138 4.342 4.480 0.000 0.000 0.260 30 M C 1.838 178.162 176.300 0.039 0.000 1.067 30 M CA 1.530 56.860 55.300 0.049 0.000 1.095 30 M CB -0.688 31.990 32.600 0.130 0.000 1.365 30 M HN 0.465 nan 8.290 nan 0.000 0.406 31 I N -1.249 119.338 120.570 0.028 0.000 2.252 31 I HA -0.308 3.862 4.170 0.000 0.000 0.245 31 I C 2.075 178.212 176.117 0.033 0.000 1.102 31 I CA 0.930 62.247 61.300 0.028 0.000 1.385 31 I CB -0.464 37.548 38.000 0.019 0.000 1.064 31 I HN 0.251 nan 8.210 nan 0.000 0.414 32 L N 0.482 121.722 121.223 0.027 0.000 2.081 32 L HA -0.263 4.077 4.340 0.000 0.000 0.212 32 L C 2.543 179.462 176.870 0.081 0.000 1.080 32 L CA 1.596 56.465 54.840 0.048 0.000 0.754 32 L CB -0.548 41.529 42.059 0.029 0.000 0.893 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 I N -0.442 120.158 120.570 0.050 0.000 2.099 33 I HA -0.345 3.825 4.170 0.000 0.000 0.239 33 I C 2.860 179.031 176.117 0.089 0.000 1.066 33 I CA 1.414 62.746 61.300 0.053 0.000 1.324 33 I CB -0.411 37.598 38.000 0.015 0.000 1.037 33 I HN 0.259 nan 8.210 nan 0.000 0.401 34 R N 1.136 121.669 120.500 0.056 0.000 2.139 34 R HA -0.215 4.125 4.340 0.000 0.000 0.243 34 R C 2.020 178.360 176.300 0.065 0.000 1.145 34 R CA 1.779 57.905 56.100 0.043 0.000 0.976 34 R CB -0.126 30.189 30.300 0.025 0.000 0.866 34 R HN 0.479 nan 8.270 nan 0.000 0.449 35 E N -0.986 119.263 120.200 0.082 0.000 2.107 35 E HA -0.202 4.148 4.350 0.000 0.000 0.191 35 E C 1.953 178.627 176.600 0.123 0.000 0.982 35 E CA 0.743 57.190 56.400 0.078 0.000 0.809 35 E CB -0.303 29.435 29.700 0.063 0.000 0.756 35 E HN 0.486 nan 8.360 nan 0.000 0.459 36 H N 1.624 120.751 119.070 0.095 0.000 2.293 36 H HA -0.074 4.482 4.556 0.000 0.000 0.300 36 H C 2.181 177.671 175.328 0.271 0.000 1.082 36 H CA 1.288 57.454 56.048 0.197 0.000 1.308 36 H CB -0.083 29.784 29.762 0.174 0.000 1.375 36 H HN 0.104 nan 8.280 nan 0.000 0.495 37 L N 0.297 121.741 121.223 0.369 0.000 2.017 37 L HA -0.161 4.179 4.340 0.000 0.000 0.208 37 L C 3.196 180.211 176.870 0.242 0.000 1.073 37 L CA 1.082 56.099 54.840 0.295 0.000 0.745 37 L CB -0.703 41.355 42.059 -0.001 0.000 0.894 37 L HN 0.267 nan 8.230 nan 0.000 0.432 38 A N 0.276 123.166 122.820 0.117 0.000 1.892 38 A HA -0.298 4.022 4.320 0.000 0.000 0.218 38 A C 2.426 180.051 177.584 0.069 0.000 1.188 38 A CA 2.367 54.448 52.037 0.073 0.000 0.631 38 A CB -0.533 18.486 19.000 0.032 0.000 0.822 38 A HN 0.389 nan 8.150 nan 0.000 0.447 39 K N -1.517 118.889 120.400 0.010 0.000 2.007 39 K HA -0.166 4.154 4.320 0.000 0.000 0.206 39 K C 1.758 178.271 176.600 -0.146 0.000 1.047 39 K CA 1.331 57.548 56.287 -0.117 0.000 0.937 39 K CB -0.338 32.008 32.500 -0.257 0.000 0.718 39 K HN 0.610 nan 8.250 nan 0.000 0.438 40 H N -1.281 117.771 119.070 -0.030 0.000 2.563 40 H HA -0.040 4.516 4.556 0.000 0.000 0.272 40 H C 0.314 175.574 175.328 -0.113 0.000 1.005 40 H CA 0.829 56.831 56.048 -0.078 0.000 1.171 40 H CB 0.223 29.905 29.762 -0.134 0.000 1.351 40 H HN 0.207 nan 8.280 nan 0.000 0.602 41 F N -0.514 119.462 119.950 0.043 0.000 2.772 41 F HA 0.156 4.683 4.527 0.000 0.000 0.316 41 F C 0.757 176.555 175.800 -0.004 0.000 1.114 41 F CA -0.277 57.740 58.000 0.029 0.000 1.191 41 F CB 0.599 39.617 39.000 0.030 0.000 1.065 41 F HN -0.277 nan 8.300 nan 0.000 0.534 42 S N 0.921 116.681 115.700 0.099 0.000 3.524 42 S HA -0.101 4.369 4.470 0.000 0.000 0.377 42 S C -0.215 174.417 174.600 0.053 0.000 0.949 42 S CA 0.396 58.621 58.200 0.042 0.000 1.264 42 S CB -1.602 61.608 63.200 0.015 0.000 0.918 42 S HN 0.116 nan 8.310 nan 0.000 0.517 43 V N -0.105 119.843 119.914 0.056 0.000 3.182 43 V HA 0.496 4.616 4.120 0.000 0.000 0.308 43 V C -0.331 175.769 176.094 0.010 0.000 1.240 43 V CA -1.248 61.068 62.300 0.027 0.000 1.063 43 V CB 2.137 33.973 31.823 0.022 0.000 1.076 43 V HN 0.301 nan 8.190 nan 0.000 0.446 44 D N 0.406 120.803 120.400 -0.006 0.000 2.255 44 D HA 0.336 4.976 4.640 0.000 0.000 0.249 44 D C 1.040 177.333 176.300 -0.012 0.000 1.078 44 D CA -0.244 53.751 54.000 -0.009 0.000 0.896 44 D CB 1.311 42.104 40.800 -0.012 0.000 1.194 44 D HN 0.605 nan 8.370 nan 0.000 0.429 45 E N 1.194 121.391 120.200 -0.006 0.000 2.171 45 E HA -0.215 4.135 4.350 0.000 0.000 0.197 45 E C 1.040 177.632 176.600 -0.012 0.000 0.997 45 E CA 1.071 57.468 56.400 -0.005 0.000 0.810 45 E CB 0.007 29.708 29.700 0.002 0.000 0.738 45 E HN 0.569 nan 8.360 nan 0.000 0.467 46 D N 0.600 120.991 120.400 -0.014 0.000 2.312 46 D HA -0.082 4.558 4.640 0.000 0.000 0.211 46 D C 1.532 177.815 176.300 -0.028 0.000 0.964 46 D CA 0.902 54.892 54.000 -0.017 0.000 0.877 46 D CB 0.058 40.850 40.800 -0.013 0.000 0.924 46 D HN 0.163 nan 8.370 nan 0.000 0.515 47 A N 0.683 123.481 122.820 -0.037 0.000 2.267 47 A HA 0.265 4.585 4.320 0.000 0.000 0.213 47 A C 0.938 178.472 177.584 -0.084 0.000 1.192 47 A CA -0.251 51.750 52.037 -0.059 0.000 0.851 47 A CB 0.280 19.244 19.000 -0.061 0.000 0.881 47 A HN 0.096 nan 8.150 nan 0.000 0.494 48 V N 1.524 121.397 119.914 -0.069 0.000 2.432 48 V HA 0.333 4.453 4.120 0.000 0.000 0.271 48 V C 0.325 176.375 176.094 -0.074 0.000 1.046 48 V CA -0.376 61.870 62.300 -0.089 0.000 0.945 48 V CB 0.646 32.429 31.823 -0.067 0.000 0.992 48 V HN 0.606 nan 8.190 nan 0.000 0.471 49 R N 5.903 126.349 120.500 -0.090 0.000 2.295 49 R HA 0.609 4.949 4.340 0.000 0.000 0.324 49 R C -1.374 174.893 176.300 -0.055 0.000 0.968 49 R CA -0.397 55.666 56.100 -0.061 0.000 0.837 49 R CB 0.880 31.147 30.300 -0.056 0.000 1.133 49 R HN 0.690 nan 8.270 nan 0.000 0.450 50 L N 4.284 125.487 121.223 -0.034 0.000 2.277 50 L HA 0.308 4.648 4.340 0.000 0.000 0.284 50 L C -0.249 176.614 176.870 -0.013 0.000 1.028 50 L CA -1.005 53.821 54.840 -0.024 0.000 0.835 50 L CB 1.320 43.374 42.059 -0.008 0.000 1.215 50 L HN 0.786 nan 8.230 nan 0.000 0.425 51 D N 5.233 125.626 120.400 -0.013 0.000 2.488 51 D HA 0.005 4.645 4.640 0.000 0.000 0.238 51 D C -1.468 174.831 176.300 -0.001 0.000 1.138 51 D CA -0.859 53.138 54.000 -0.006 0.000 0.873 51 D CB 1.205 42.004 40.800 -0.001 0.000 1.183 51 D HN 0.244 nan 8.370 nan 0.000 0.458 52 P HA -0.297 nan 4.420 nan 0.000 0.219 52 P C 1.217 178.521 177.300 0.006 0.000 1.149 52 P CA 1.807 64.903 63.100 -0.007 0.000 0.835 52 P CB -0.064 31.625 31.700 -0.019 0.000 0.778 53 S N -0.865 114.839 115.700 0.008 0.000 2.365 53 S HA -0.235 4.235 4.470 0.000 0.000 0.225 53 S C 1.908 176.525 174.600 0.028 0.000 1.039 53 S CA 1.589 59.798 58.200 0.015 0.000 1.033 53 S CB -1.750 61.457 63.200 0.011 0.000 0.887 53 S HN 0.122 nan 8.310 nan 0.000 0.447 54 I N 2.588 123.174 120.570 0.026 0.000 2.208 54 I HA -0.211 3.959 4.170 0.000 0.000 0.245 54 I C 2.855 179.020 176.117 0.080 0.000 1.097 54 I CA 1.682 63.004 61.300 0.037 0.000 1.363 54 I CB -0.757 37.257 38.000 0.023 0.000 1.051 54 I HN 0.373 nan 8.210 nan 0.000 0.413 55 N N 1.382 120.134 118.700 0.087 0.000 2.025 55 N HA -0.237 4.503 4.740 0.000 0.000 0.194 55 N C 1.740 177.384 175.510 0.223 0.000 1.044 55 N CA 1.876 55.021 53.050 0.159 0.000 0.851 55 N CB -0.155 38.358 38.487 0.043 0.000 1.036 55 N HN 0.296 nan 8.380 nan 0.000 0.422 56 E N -0.394 119.870 120.200 0.106 0.000 2.209 56 E HA -0.147 4.203 4.350 0.000 0.000 0.196 56 E C 1.876 178.558 176.600 0.136 0.000 0.993 56 E CA 0.960 57.427 56.400 0.112 0.000 0.819 56 E CB -0.199 29.528 29.700 0.045 0.000 0.745 56 E HN 0.518 nan 8.360 nan 0.000 0.477 57 A N 1.494 124.376 122.820 0.103 0.000 1.858 57 A HA -0.129 4.191 4.320 0.000 0.000 0.216 57 A C 2.412 180.043 177.584 0.078 0.000 1.190 57 A CA 1.736 53.816 52.037 0.071 0.000 0.617 57 A CB -0.743 18.283 19.000 0.043 0.000 0.827 57 A HN 0.306 nan 8.150 nan 0.000 0.443 58 A N -2.051 120.830 122.820 0.101 0.000 1.969 58 A HA -0.098 4.222 4.320 0.000 0.000 0.218 58 A C 1.745 179.310 177.584 -0.032 0.000 1.169 58 A CA 1.295 53.344 52.037 0.020 0.000 0.635 58 A CB -0.724 18.278 19.000 0.002 0.000 0.810 58 A HN 0.738 nan 8.150 nan 0.000 0.445 59 W N -0.704 120.589 121.300 -0.011 0.000 3.290 59 W HA 0.429 5.089 4.660 -0.000 0.000 0.287 59 W C 2.257 178.772 176.519 -0.005 0.000 1.288 59 W CA -0.050 57.290 57.345 -0.008 0.000 1.725 59 W CB -0.178 29.278 29.460 -0.007 0.000 1.103 59 W HN 0.381 nan 8.180 nan 0.000 0.670 60 A N 1.363 124.284 122.820 0.168 0.000 1.909 60 A HA -0.273 4.047 4.320 0.000 0.000 0.221 60 A C 1.869 179.498 177.584 0.075 0.000 1.223 60 A CA 1.843 53.941 52.037 0.101 0.000 0.658 60 A CB -0.619 18.417 19.000 0.060 0.000 0.831 60 A HN 0.362 nan 8.150 nan 0.000 0.462 61 R N -0.755 119.770 120.500 0.042 0.000 2.480 61 R HA 0.398 4.738 4.340 0.000 0.000 0.277 61 R C 0.692 177.008 176.300 0.026 0.000 1.008 61 R CA 0.374 56.490 56.100 0.026 0.000 1.090 61 R CB -0.319 29.982 30.300 0.001 0.000 1.234 61 R HN 0.827 nan 8.270 nan 0.000 0.549 62 G N 0.850 109.690 108.800 0.066 0.000 2.566 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.599 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.599 62 G C -0.181 174.703 174.900 -0.026 0.000 1.292 62 G CA -0.419 44.727 45.100 0.077 0.000 0.922 62 G HN 0.287 nan 8.290 nan 0.000 0.514 63 R N -0.128 120.346 120.500 -0.043 0.000 2.236 63 R HA 0.294 4.634 4.340 0.000 0.000 0.208 63 R C 2.448 178.579 176.300 -0.281 0.000 1.036 63 R CA 1.994 57.907 56.100 -0.311 0.000 1.001 63 R CB -0.306 29.925 30.300 -0.116 0.000 0.896 63 R HN 0.956 nan 8.270 nan 0.000 0.464 64 A N -0.241 122.497 122.820 -0.136 0.000 2.288 64 A HA 0.170 4.490 4.320 0.000 0.000 0.216 64 A C 0.054 177.580 177.584 -0.096 0.000 1.199 64 A CA -0.193 51.781 52.037 -0.105 0.000 0.891 64 A CB 0.401 19.383 19.000 -0.029 0.000 0.923 64 A HN 0.187 nan 8.150 nan 0.000 0.500 65 N N 1.468 120.112 118.700 -0.095 0.000 3.114 65 N HA 0.142 4.882 4.740 0.000 0.000 0.289 65 N C -0.960 174.496 175.510 -0.090 0.000 1.519 65 N CA 0.128 53.136 53.050 -0.071 0.000 1.026 65 N CB 0.856 39.320 38.487 -0.038 0.000 1.306 65 N HN 0.058 nan 8.380 nan 0.000 0.495 66 T N 2.605 117.086 114.554 -0.121 0.000 2.889 66 T HA 0.271 4.621 4.350 0.000 0.000 0.291 66 T C -1.864 172.788 174.700 -0.079 0.000 0.995 66 T CA -0.865 61.160 62.100 -0.126 0.000 1.092 66 T CB 1.208 69.974 68.868 -0.171 0.000 0.954 66 T HN 0.259 nan 8.240 nan 0.000 0.506 67 P HA 0.119 nan 4.420 nan 0.000 0.269 67 P C 0.687 177.960 177.300 -0.045 0.000 1.215 67 P CA -0.303 62.772 63.100 -0.043 0.000 0.780 67 P CB 0.713 32.393 31.700 -0.032 0.000 0.898 68 S N 0.993 116.672 115.700 -0.036 0.000 2.453 68 S HA -0.013 4.457 4.470 0.000 0.000 0.231 68 S C 0.732 175.312 174.600 -0.035 0.000 1.005 68 S CA 0.703 58.883 58.200 -0.033 0.000 0.949 68 S CB -0.219 62.967 63.200 -0.025 0.000 0.774 68 S HN 0.466 nan 8.310 nan 0.000 0.510 69 K N -0.210 120.168 120.400 -0.036 0.000 2.399 69 K HA 0.774 5.094 4.320 0.000 0.000 0.260 69 K C -1.525 175.047 176.600 -0.047 0.000 1.049 69 K CA -0.931 55.330 56.287 -0.044 0.000 0.890 69 K CB 2.143 34.621 32.500 -0.037 0.000 1.430 69 K HN 0.164 nan 8.250 nan 0.000 0.459 70 I N 0.837 121.372 120.570 -0.058 0.000 2.758 70 I HA 0.155 4.325 4.170 0.000 0.000 0.283 70 I C -1.573 174.509 176.117 -0.058 0.000 1.566 70 I CA -0.393 60.877 61.300 -0.050 0.000 1.084 70 I CB 1.295 39.267 38.000 -0.047 0.000 1.469 70 I HN 0.505 nan 8.210 nan 0.000 0.422 71 R N 4.929 125.407 120.500 -0.037 0.000 2.539 71 R HA 0.713 5.053 4.340 0.000 0.000 0.275 71 R C -1.128 175.158 176.300 -0.023 0.000 1.077 71 R CA -0.403 55.679 56.100 -0.029 0.000 1.097 71 R CB 1.835 32.127 30.300 -0.013 0.000 1.018 71 R HN 0.380 nan 8.270 nan 0.000 0.483 72 V N 2.912 122.818 119.914 -0.014 0.000 2.891 72 V HA 0.288 4.408 4.120 0.000 0.000 0.304 72 V C -1.199 174.908 176.094 0.022 0.000 1.171 72 V CA -0.818 61.478 62.300 -0.006 0.000 0.943 72 V CB 2.065 33.872 31.823 -0.027 0.000 1.037 72 V HN 0.733 nan 8.190 nan 0.000 0.427 73 R N 4.913 125.424 120.500 0.019 0.000 2.215 73 R HA 0.816 5.156 4.340 0.000 0.000 0.336 73 R C -0.521 175.788 176.300 0.016 0.000 0.996 73 R CA 0.053 56.178 56.100 0.042 0.000 0.847 73 R CB 1.205 31.528 30.300 0.038 0.000 1.127 73 R HN 0.863 nan 8.270 nan 0.000 0.465 74 A N 3.203 126.038 122.820 0.025 0.000 2.350 74 A HA 0.811 5.131 4.320 0.000 0.000 0.324 74 A C -1.110 176.480 177.584 0.011 0.000 1.118 74 A CA -0.641 51.318 52.037 -0.129 0.000 0.783 74 A CB 1.766 20.421 19.000 -0.576 0.000 1.236 74 A HN 0.827 nan 8.150 nan 0.000 0.457 75 A N 1.496 124.314 122.820 -0.003 0.000 2.355 75 A HA 0.822 5.142 4.320 0.000 0.000 0.324 75 A C -0.130 177.515 177.584 0.102 0.000 1.117 75 A CA -0.699 51.440 52.037 0.170 0.000 0.785 75 A CB 1.039 20.206 19.000 0.278 0.000 1.254 75 A HN 0.990 nan 8.150 nan 0.000 0.453 76 R N 1.160 121.806 120.500 0.242 0.000 2.599 76 R HA 0.781 5.121 4.340 0.000 0.000 0.295 76 R C -1.164 175.271 176.300 0.224 0.000 0.963 76 R CA -0.363 55.803 56.100 0.110 0.000 0.883 76 R CB 0.934 31.392 30.300 0.263 0.000 1.171 76 R HN 1.160 nan 8.270 nan 0.000 0.450 77 F N -0.296 119.688 119.950 0.056 0.000 3.708 77 F HA 0.431 4.958 4.527 0.000 0.000 0.323 77 F C -1.115 174.702 175.800 0.028 0.000 1.006 77 F CA -0.770 57.255 58.000 0.040 0.000 0.809 77 F CB 0.218 39.238 39.000 0.033 0.000 1.652 77 F HN 0.818 nan 8.300 nan 0.000 0.461 78 E N -0.125 120.357 120.200 0.470 0.000 9.140 78 E HA -0.189 4.161 4.350 0.000 0.000 0.500 78 E C 0.328 177.005 176.600 0.127 0.000 1.410 78 E CA 0.950 57.523 56.400 0.288 0.000 2.471 78 E CB -0.218 29.634 29.700 0.254 0.000 1.023 78 E HN 0.898 nan 8.360 nan 0.000 0.270 79 E N 0.966 121.221 120.200 0.093 0.000 2.204 79 E HA -0.160 4.190 4.350 0.000 0.000 0.194 79 E C 1.620 178.241 176.600 0.035 0.000 0.989 79 E CA 2.021 58.455 56.400 0.056 0.000 0.824 79 E CB -0.079 29.649 29.700 0.046 0.000 0.756 79 E HN 0.483 nan 8.360 nan 0.000 0.477 80 E N 0.946 121.160 120.200 0.024 0.000 2.290 80 E HA 0.100 4.450 4.350 0.000 0.000 0.197 80 E C 0.114 176.710 176.600 -0.005 0.000 0.948 80 E CA 0.710 57.114 56.400 0.006 0.000 0.895 80 E CB 0.268 29.967 29.700 -0.003 0.000 0.865 80 E HN 0.247 nan 8.360 nan 0.000 0.486 81 G N 2.477 111.265 108.800 -0.019 0.000 3.269 81 G HA2 -0.105 3.855 3.960 0.000 0.000 0.668 81 G HA3 -0.105 3.855 3.960 0.000 0.000 0.668 81 G C -0.774 174.070 174.900 -0.094 0.000 1.100 81 G CA 0.188 45.262 45.100 -0.044 0.000 0.940 81 G HN 0.320 nan 8.290 nan 0.000 0.438 82 E N 0.170 120.248 120.200 -0.203 0.000 2.446 82 E HA 0.906 5.256 4.350 0.000 0.000 0.276 82 E C -0.163 176.216 176.600 -0.369 0.000 0.969 82 E CA -0.595 55.666 56.400 -0.231 0.000 0.800 82 E CB 1.146 30.723 29.700 -0.206 0.000 1.341 82 E HN 1.794 nan 8.360 nan 0.000 0.460 83 A N 1.266 123.904 122.820 -0.302 0.000 2.343 83 A HA 0.718 5.038 4.320 0.000 0.000 0.316 83 A C -0.780 176.632 177.584 -0.287 0.000 1.104 83 A CA -0.805 51.023 52.037 -0.349 0.000 0.768 83 A CB 0.525 19.288 19.000 -0.395 0.000 1.213 83 A HN 0.578 nan 8.150 nan 0.000 0.456 84 I N 2.451 122.880 120.570 -0.235 0.000 2.437 84 I HA 0.560 4.730 4.170 0.000 0.000 0.298 84 I C -0.682 175.373 176.117 -0.103 0.000 0.984 84 I CA -0.676 60.556 61.300 -0.112 0.000 1.214 84 I CB 1.827 39.832 38.000 0.008 0.000 1.365 84 I HN 0.382 nan 8.210 nan 0.000 0.469 85 V N 4.890 124.754 119.914 -0.084 0.000 3.049 85 V HA 0.517 4.637 4.120 0.000 0.000 0.309 85 V C -0.674 175.399 176.094 -0.034 0.000 1.148 85 V CA -0.702 61.552 62.300 -0.077 0.000 0.990 85 V CB 2.177 33.926 31.823 -0.123 0.000 1.039 85 V HN 0.923 nan 8.190 nan 0.000 0.430 86 E N 1.973 122.161 120.200 -0.020 0.000 2.460 86 E HA 0.859 5.209 4.350 0.000 0.000 0.277 86 E C 0.114 176.714 176.600 -0.001 0.000 1.010 86 E CA -0.580 55.817 56.400 -0.005 0.000 0.838 86 E CB 1.892 31.594 29.700 0.004 0.000 1.448 86 E HN 0.765 nan 8.360 nan 0.000 0.462 87 A N 0.386 123.209 122.820 0.004 0.000 2.845 87 A HA 0.141 4.461 4.320 0.000 0.000 0.232 87 A C 0.420 178.008 177.584 0.006 0.000 1.378 87 A CA 0.873 52.913 52.037 0.005 0.000 1.130 87 A CB -0.255 18.750 19.000 0.009 0.000 1.412 87 A HN 0.646 nan 8.150 nan 0.000 0.673 88 E N 0.000 120.204 120.200 0.007 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.703 29.700 0.006 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440