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 1vq5_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 0.000 176.702 176.600 0.171 0.000 1.382 7 E CA 0.000 56.532 56.400 0.220 0.000 0.976 7 E CB 0.000 29.798 29.700 0.163 0.000 0.812 8 R N 1.693 122.321 120.500 0.213 0.000 2.709 8 R HA 0.474 4.814 4.340 0.000 0.000 0.270 8 R C -1.960 174.439 176.300 0.165 0.000 1.038 8 R CA -0.807 55.380 56.100 0.145 0.000 0.872 8 R CB 1.085 31.433 30.300 0.081 0.000 1.259 8 R HN 0.196 nan 8.270 nan 0.000 0.473 9 V N 2.319 122.293 119.914 0.101 0.000 2.465 9 V HA 0.497 4.617 4.120 0.000 0.000 0.279 9 V C -0.321 175.822 176.094 0.082 0.000 1.045 9 V CA -0.316 62.034 62.300 0.084 0.000 0.938 9 V CB 1.434 33.287 31.823 0.050 0.000 0.986 9 V HN 0.517 nan 8.190 nan 0.000 0.467 10 V N 3.378 123.345 119.914 0.088 0.000 3.007 10 V HA 0.480 4.600 4.120 0.000 0.000 0.311 10 V C -0.118 175.991 176.094 0.026 0.000 1.120 10 V CA -0.622 61.722 62.300 0.073 0.000 0.980 10 V CB 2.782 34.699 31.823 0.155 0.000 1.033 10 V HN 0.841 nan 8.190 nan 0.000 0.429 11 T N 5.328 119.880 114.554 -0.004 0.000 2.770 11 T HA 0.519 4.869 4.350 0.000 0.000 0.297 11 T C -0.312 174.317 174.700 -0.120 0.000 0.997 11 T CA -0.202 61.872 62.100 -0.042 0.000 0.949 11 T CB 0.186 69.037 68.868 -0.028 0.000 0.941 11 T HN 0.305 nan 8.240 nan 0.000 0.457 12 I N 6.601 127.061 120.570 -0.184 0.000 2.325 12 I HA 0.302 4.472 4.170 0.000 0.000 0.291 12 I C -2.112 173.873 176.117 -0.221 0.000 1.019 12 I CA -3.600 57.477 61.300 -0.371 0.000 1.302 12 I CB 0.705 38.494 38.000 -0.350 0.000 1.401 12 I HN 0.292 nan 8.210 nan 0.000 0.485 13 P HA 0.263 nan 4.420 nan 0.000 0.287 13 P C -0.148 177.107 177.300 -0.075 0.000 1.294 13 P CA -0.253 62.794 63.100 -0.087 0.000 0.776 13 P CB 1.247 32.927 31.700 -0.033 0.000 0.889 14 L N 4.079 125.267 121.223 -0.059 0.000 2.928 14 L HA 0.269 4.609 4.340 0.000 0.000 0.246 14 L C 2.260 179.108 176.870 -0.036 0.000 1.239 14 L CA -0.280 54.530 54.840 -0.049 0.000 1.035 14 L CB -0.375 41.650 42.059 -0.057 0.000 1.360 14 L HN 0.336 nan 8.230 nan 0.000 0.529 15 R N -1.277 119.208 120.500 -0.025 0.000 2.148 15 R HA -0.095 4.245 4.340 0.000 0.000 0.227 15 R C 0.648 176.939 176.300 -0.015 0.000 1.103 15 R CA 1.188 57.277 56.100 -0.018 0.000 0.983 15 R CB -0.215 30.079 30.300 -0.009 0.000 0.874 15 R HN 0.183 nan 8.270 nan 0.000 0.451 16 D N 1.210 121.604 120.400 -0.010 0.000 2.363 16 D HA 0.036 4.676 4.640 0.000 0.000 0.226 16 D C 1.434 177.724 176.300 -0.017 0.000 1.020 16 D CA 0.962 54.958 54.000 -0.007 0.000 0.892 16 D CB 0.396 41.200 40.800 0.006 0.000 0.900 16 D HN 0.467 nan 8.370 nan 0.000 0.531 17 A N 0.513 123.316 122.820 -0.030 0.000 2.167 17 A HA -0.078 4.242 4.320 0.000 0.000 0.214 17 A C 2.020 179.576 177.584 -0.046 0.000 1.151 17 A CA 0.361 52.370 52.037 -0.045 0.000 0.735 17 A CB -0.196 18.765 19.000 -0.065 0.000 0.802 17 A HN 0.095 nan 8.150 nan 0.000 0.467 18 R N -0.450 120.030 120.500 -0.034 0.000 2.235 18 R HA 0.048 4.388 4.340 0.000 0.000 0.213 18 R C 2.132 178.420 176.300 -0.020 0.000 1.059 18 R CA 0.818 56.901 56.100 -0.028 0.000 0.997 18 R CB -0.268 30.019 30.300 -0.021 0.000 0.884 18 R HN 0.470 nan 8.270 nan 0.000 0.462 19 A N 1.150 123.960 122.820 -0.018 0.000 2.066 19 A HA -0.102 4.218 4.320 0.000 0.000 0.218 19 A C 0.930 178.506 177.584 -0.013 0.000 1.157 19 A CA 0.518 52.548 52.037 -0.011 0.000 0.670 19 A CB -0.034 18.962 19.000 -0.008 0.000 0.804 19 A HN 0.179 nan 8.150 nan 0.000 0.453 20 E N 0.819 121.003 120.200 -0.025 0.000 2.313 20 E HA 0.362 4.712 4.350 0.000 0.000 0.272 20 E C -2.520 174.061 176.600 -0.031 0.000 1.038 20 E CA -2.681 53.699 56.400 -0.034 0.000 0.863 20 E CB 0.629 30.294 29.700 -0.058 0.000 1.060 20 E HN 0.111 nan 8.360 nan 0.000 0.402 21 P HA -0.078 nan 4.420 nan 0.000 0.263 21 P C -0.116 177.194 177.300 0.017 0.000 1.175 21 P CA 0.119 63.246 63.100 0.044 0.000 0.761 21 P CB 0.569 32.354 31.700 0.141 0.000 0.794 22 N N 2.374 121.116 118.700 0.070 0.000 2.091 22 N HA -0.209 4.531 4.740 0.000 0.000 0.193 22 N C 1.566 177.092 175.510 0.025 0.000 1.021 22 N CA 1.543 54.613 53.050 0.033 0.000 0.862 22 N CB -0.932 37.578 38.487 0.039 0.000 1.018 22 N HN 0.675 nan 8.380 nan 0.000 0.429 23 H N 0.017 119.056 119.070 -0.052 0.000 2.567 23 H HA 0.142 4.698 4.556 0.000 0.000 0.276 23 H C 0.082 175.363 175.328 -0.078 0.000 1.016 23 H CA 0.631 56.645 56.048 -0.056 0.000 1.186 23 H CB -0.160 29.585 29.762 -0.028 0.000 1.351 23 H HN 0.208 nan 8.280 nan 0.000 0.605 24 K N 0.464 120.615 120.400 -0.415 0.000 2.619 24 K HA 0.253 4.573 4.320 0.000 0.000 0.201 24 K C 1.435 177.865 176.600 -0.283 0.000 1.090 24 K CA -0.313 55.737 56.287 -0.394 0.000 1.063 24 K CB 0.986 33.199 32.500 -0.478 0.000 0.810 24 K HN 0.032 nan 8.250 nan 0.000 0.506 25 R N 1.060 121.408 120.500 -0.253 0.000 2.080 25 R HA -0.141 4.199 4.340 0.000 0.000 0.236 25 R C 2.274 178.398 176.300 -0.293 0.000 1.137 25 R CA 1.780 57.747 56.100 -0.221 0.000 0.943 25 R CB -0.494 29.695 30.300 -0.184 0.000 0.846 25 R HN 0.224 nan 8.270 nan 0.000 0.431 26 A N 2.112 124.634 122.820 -0.497 0.000 1.894 26 A HA -0.326 3.994 4.320 0.000 0.000 0.220 26 A C 1.662 179.009 177.584 -0.395 0.000 1.237 26 A CA 2.483 54.062 52.037 -0.764 0.000 0.660 26 A CB -0.946 16.930 19.000 -1.873 0.000 0.835 26 A HN 0.317 nan 8.150 nan 0.000 0.461 27 D N -0.745 119.503 120.400 -0.254 0.000 2.106 27 D HA -0.179 4.461 4.640 0.000 0.000 0.191 27 D C 1.910 178.203 176.300 -0.012 0.000 0.997 27 D CA 1.893 55.904 54.000 0.017 0.000 0.834 27 D CB -0.283 40.533 40.800 0.027 0.000 0.956 27 D HN 0.460 nan 8.370 nan 0.000 0.448 28 K N 0.796 121.154 120.400 -0.070 0.000 2.057 28 K HA 0.005 4.325 4.320 0.000 0.000 0.207 28 K C 1.818 178.396 176.600 -0.037 0.000 1.049 28 K CA 1.401 57.660 56.287 -0.048 0.000 0.931 28 K CB -0.645 31.817 32.500 -0.064 0.000 0.714 28 K HN 0.079 nan 8.250 nan 0.000 0.440 29 A N 0.451 123.230 122.820 -0.068 0.000 1.865 29 A HA -0.201 4.119 4.320 0.000 0.000 0.217 29 A C 2.167 179.745 177.584 -0.010 0.000 1.191 29 A CA 2.199 54.204 52.037 -0.054 0.000 0.623 29 A CB -0.690 18.253 19.000 -0.094 0.000 0.826 29 A HN 0.403 nan 8.150 nan 0.000 0.444 30 M N -0.346 119.266 119.600 0.020 0.000 2.337 30 M HA -0.091 4.389 4.480 0.000 0.000 0.261 30 M C 1.545 177.875 176.300 0.050 0.000 1.067 30 M CA 1.282 56.626 55.300 0.072 0.000 1.074 30 M CB -0.671 32.029 32.600 0.166 0.000 1.395 30 M HN 0.491 nan 8.290 nan 0.000 0.431 31 I N -2.181 118.409 120.570 0.034 0.000 2.731 31 I HA -0.171 3.999 4.170 0.000 0.000 0.260 31 I C 1.839 177.976 176.117 0.034 0.000 1.138 31 I CA 0.345 61.663 61.300 0.030 0.000 1.461 31 I CB -0.273 37.740 38.000 0.022 0.000 1.128 31 I HN 0.153 nan 8.210 nan 0.000 0.438 32 L N 0.794 122.034 121.223 0.027 0.000 2.042 32 L HA -0.227 4.113 4.340 0.000 0.000 0.210 32 L C 2.549 179.462 176.870 0.070 0.000 1.076 32 L CA 1.600 56.465 54.840 0.042 0.000 0.749 32 L CB -0.484 41.584 42.059 0.016 0.000 0.893 32 L HN 0.220 nan 8.230 nan 0.000 0.432 33 I N -0.450 120.144 120.570 0.039 0.000 2.127 33 I HA -0.350 3.820 4.170 0.000 0.000 0.241 33 I C 2.911 179.077 176.117 0.082 0.000 1.075 33 I CA 1.444 62.769 61.300 0.043 0.000 1.334 33 I CB -0.371 37.638 38.000 0.015 0.000 1.040 33 I HN 0.273 nan 8.210 nan 0.000 0.405 34 R N 1.235 121.766 120.500 0.052 0.000 2.073 34 R HA -0.198 4.142 4.340 0.000 0.000 0.234 34 R C 2.096 178.430 176.300 0.058 0.000 1.134 34 R CA 1.796 57.917 56.100 0.036 0.000 0.952 34 R CB -0.182 30.130 30.300 0.019 0.000 0.850 34 R HN 0.420 nan 8.270 nan 0.000 0.433 35 E N -0.803 119.440 120.200 0.071 0.000 2.204 35 E HA -0.235 4.115 4.350 0.000 0.000 0.195 35 E C 1.933 178.596 176.600 0.105 0.000 0.990 35 E CA 0.892 57.333 56.400 0.067 0.000 0.821 35 E CB -0.228 29.507 29.700 0.058 0.000 0.750 35 E HN 0.519 nan 8.360 nan 0.000 0.477 36 H N 1.002 120.115 119.070 0.072 0.000 2.333 36 H HA 0.001 4.557 4.556 0.000 0.000 0.302 36 H C 2.178 177.652 175.328 0.243 0.000 1.075 36 H CA 0.992 57.141 56.048 0.168 0.000 1.348 36 H CB 0.135 29.998 29.762 0.169 0.000 1.393 36 H HN 0.116 nan 8.280 nan 0.000 0.509 37 L N 0.271 121.646 121.223 0.253 0.000 2.093 37 L HA -0.113 4.227 4.340 0.000 0.000 0.208 37 L C 3.086 180.034 176.870 0.129 0.000 1.085 37 L CA 0.944 55.867 54.840 0.139 0.000 0.755 37 L CB -0.544 41.447 42.059 -0.114 0.000 0.904 37 L HN 0.235 nan 8.230 nan 0.000 0.435 38 A N 0.308 123.164 122.820 0.061 0.000 1.902 38 A HA -0.249 4.071 4.320 0.000 0.000 0.217 38 A C 2.430 180.037 177.584 0.037 0.000 1.181 38 A CA 2.031 54.090 52.037 0.038 0.000 0.623 38 A CB -0.418 18.587 19.000 0.009 0.000 0.818 38 A HN 0.363 nan 8.150 nan 0.000 0.443 39 K N -1.252 119.134 120.400 -0.022 0.000 1.984 39 K HA -0.192 4.128 4.320 0.000 0.000 0.209 39 K C 1.982 178.478 176.600 -0.174 0.000 1.046 39 K CA 1.478 57.675 56.287 -0.150 0.000 0.934 39 K CB -0.400 31.917 32.500 -0.305 0.000 0.717 39 K HN 0.604 nan 8.250 nan 0.000 0.438 40 H N -1.105 117.953 119.070 -0.019 0.000 2.457 40 H HA -0.087 4.469 4.556 0.000 0.000 0.294 40 H C 1.145 176.457 175.328 -0.027 0.000 1.064 40 H CA 1.151 57.180 56.048 -0.032 0.000 1.330 40 H CB 0.098 29.830 29.762 -0.051 0.000 1.395 40 H HN 0.221 nan 8.280 nan 0.000 0.541 41 F N 0.330 120.302 119.950 0.037 0.000 2.641 41 F HA 0.160 4.687 4.527 0.000 0.000 0.302 41 F C 0.843 176.636 175.800 -0.012 0.000 1.098 41 F CA -0.213 57.797 58.000 0.017 0.000 1.318 41 F CB 0.251 39.258 39.000 0.011 0.000 1.035 41 F HN -0.220 nan 8.300 nan 0.000 0.551 42 S N 0.324 116.088 115.700 0.108 0.000 3.628 42 S HA -0.112 4.358 4.470 0.000 0.000 0.373 42 S C -0.039 174.590 174.600 0.048 0.000 0.968 42 S CA 0.346 58.572 58.200 0.043 0.000 1.215 42 S CB -1.867 61.344 63.200 0.018 0.000 0.912 42 S HN 0.104 nan 8.310 nan 0.000 0.495 43 V N -0.267 119.678 119.914 0.051 0.000 3.156 43 V HA 0.564 4.684 4.120 0.000 0.000 0.311 43 V C -0.098 175.997 176.094 0.003 0.000 1.208 43 V CA -1.185 61.128 62.300 0.021 0.000 1.063 43 V CB 1.935 33.764 31.823 0.010 0.000 1.098 43 V HN 0.253 nan 8.190 nan 0.000 0.452 44 D N 0.111 120.505 120.400 -0.011 0.000 2.225 44 D HA 0.342 4.982 4.640 0.000 0.000 0.249 44 D C 1.023 177.312 176.300 -0.018 0.000 1.052 44 D CA -0.370 53.623 54.000 -0.013 0.000 0.909 44 D CB 1.297 42.089 40.800 -0.014 0.000 1.186 44 D HN 0.597 nan 8.370 nan 0.000 0.431 45 E N 0.787 120.979 120.200 -0.013 0.000 2.160 45 E HA -0.210 4.140 4.350 0.000 0.000 0.195 45 E C 0.498 177.087 176.600 -0.019 0.000 0.991 45 E CA 1.122 57.515 56.400 -0.013 0.000 0.810 45 E CB -0.023 29.675 29.700 -0.004 0.000 0.742 45 E HN 0.483 nan 8.360 nan 0.000 0.466 46 D N 1.151 121.540 120.400 -0.018 0.000 2.178 46 D HA -0.121 4.519 4.640 0.000 0.000 0.201 46 D C 1.758 178.040 176.300 -0.031 0.000 0.980 46 D CA 1.376 55.364 54.000 -0.020 0.000 0.842 46 D CB -0.047 40.743 40.800 -0.016 0.000 0.948 46 D HN 0.230 nan 8.370 nan 0.000 0.472 47 A N 0.286 123.082 122.820 -0.040 0.000 2.178 47 A HA 0.140 4.460 4.320 0.000 0.000 0.211 47 A C 0.855 178.387 177.584 -0.087 0.000 1.157 47 A CA -0.041 51.960 52.037 -0.060 0.000 0.780 47 A CB 0.162 19.125 19.000 -0.062 0.000 0.828 47 A HN 0.067 nan 8.150 nan 0.000 0.476 48 V N 1.372 121.239 119.914 -0.078 0.000 2.508 48 V HA 0.297 4.417 4.120 0.000 0.000 0.281 48 V C 0.395 176.439 176.094 -0.083 0.000 1.041 48 V CA -0.210 62.029 62.300 -0.101 0.000 1.016 48 V CB 0.628 32.399 31.823 -0.087 0.000 0.984 48 V HN 0.620 nan 8.190 nan 0.000 0.478 49 R N 5.928 126.369 120.500 -0.097 0.000 2.343 49 R HA 0.613 4.953 4.340 0.000 0.000 0.320 49 R C -1.405 174.858 176.300 -0.061 0.000 0.956 49 R CA -0.532 55.528 56.100 -0.067 0.000 0.836 49 R CB 0.909 31.173 30.300 -0.060 0.000 1.151 49 R HN 0.671 nan 8.270 nan 0.000 0.450 50 L N 3.792 124.990 121.223 -0.041 0.000 2.257 50 L HA 0.311 4.651 4.340 0.000 0.000 0.290 50 L C -0.055 176.802 176.870 -0.021 0.000 1.044 50 L CA -0.890 53.931 54.840 -0.031 0.000 0.810 50 L CB 1.291 43.341 42.059 -0.014 0.000 1.193 50 L HN 0.751 nan 8.230 nan 0.000 0.425 51 D N 4.996 125.385 120.400 -0.018 0.000 2.424 51 D HA 0.067 4.707 4.640 0.000 0.000 0.244 51 D C -1.535 174.759 176.300 -0.009 0.000 1.134 51 D CA -1.075 52.919 54.000 -0.011 0.000 0.881 51 D CB 1.303 42.099 40.800 -0.005 0.000 1.191 51 D HN 0.254 nan 8.370 nan 0.000 0.445 52 P HA -0.264 nan 4.420 nan 0.000 0.218 52 P C 1.156 178.452 177.300 -0.007 0.000 1.147 52 P CA 1.559 64.647 63.100 -0.020 0.000 0.827 52 P CB -0.025 31.658 31.700 -0.028 0.000 0.778 53 S N -0.904 114.796 115.700 0.001 0.000 2.359 53 S HA -0.214 4.256 4.470 0.000 0.000 0.224 53 S C 1.926 176.540 174.600 0.022 0.000 1.035 53 S CA 1.392 59.598 58.200 0.010 0.000 1.018 53 S CB -1.697 61.509 63.200 0.009 0.000 0.876 53 S HN 0.110 nan 8.310 nan 0.000 0.448 54 I N 2.602 123.185 120.570 0.021 0.000 2.208 54 I HA -0.210 3.960 4.170 0.000 0.000 0.245 54 I C 2.823 178.982 176.117 0.070 0.000 1.097 54 I CA 1.694 63.014 61.300 0.034 0.000 1.363 54 I CB -0.674 37.339 38.000 0.021 0.000 1.051 54 I HN 0.382 nan 8.210 nan 0.000 0.413 55 N N 1.158 119.897 118.700 0.064 0.000 2.058 55 N HA -0.226 4.514 4.740 0.000 0.000 0.191 55 N C 1.753 177.356 175.510 0.156 0.000 1.037 55 N CA 1.737 54.851 53.050 0.107 0.000 0.848 55 N CB -0.062 38.418 38.487 -0.011 0.000 1.021 55 N HN 0.297 nan 8.380 nan 0.000 0.422 56 E N -0.423 119.819 120.200 0.070 0.000 2.110 56 E HA -0.136 4.214 4.350 0.000 0.000 0.193 56 E C 1.927 178.599 176.600 0.120 0.000 0.988 56 E CA 1.026 57.476 56.400 0.083 0.000 0.804 56 E CB -0.205 29.514 29.700 0.031 0.000 0.745 56 E HN 0.517 nan 8.360 nan 0.000 0.458 57 A N 1.519 124.394 122.820 0.091 0.000 1.858 57 A HA -0.140 4.180 4.320 0.000 0.000 0.216 57 A C 2.415 180.051 177.584 0.087 0.000 1.190 57 A CA 1.777 53.856 52.037 0.071 0.000 0.617 57 A CB -0.763 18.264 19.000 0.045 0.000 0.827 57 A HN 0.303 nan 8.150 nan 0.000 0.443 58 A N -2.033 120.858 122.820 0.118 0.000 1.972 58 A HA -0.127 4.193 4.320 0.000 0.000 0.219 58 A C 1.703 179.315 177.584 0.047 0.000 1.169 58 A CA 1.355 53.438 52.037 0.077 0.000 0.635 58 A CB -0.720 18.340 19.000 0.100 0.000 0.810 58 A HN 0.733 nan 8.150 nan 0.000 0.446 59 W N -0.682 120.611 121.300 -0.012 0.000 3.353 59 W HA 0.471 5.131 4.660 0.000 0.000 0.304 59 W C 2.161 178.675 176.519 -0.007 0.000 1.273 59 W CA -0.205 57.134 57.345 -0.010 0.000 1.773 59 W CB -0.228 29.226 29.460 -0.010 0.000 1.095 59 W HN 0.396 nan 8.180 nan 0.000 0.676 60 A N 1.128 124.046 122.820 0.163 0.000 1.915 60 A HA -0.242 4.078 4.320 0.000 0.000 0.220 60 A C 1.850 179.478 177.584 0.072 0.000 1.198 60 A CA 1.603 53.699 52.037 0.098 0.000 0.647 60 A CB -0.440 18.595 19.000 0.058 0.000 0.825 60 A HN 0.347 nan 8.150 nan 0.000 0.456 61 R N -1.056 119.469 120.500 0.040 0.000 2.694 61 R HA 0.417 4.757 4.340 0.000 0.000 0.334 61 R C 0.546 176.855 176.300 0.015 0.000 1.143 61 R CA 0.342 56.456 56.100 0.022 0.000 1.073 61 R CB -0.080 30.220 30.300 -0.001 0.000 1.366 61 R HN 0.781 nan 8.270 nan 0.000 0.577 62 G N 0.942 109.773 108.800 0.053 0.000 0.000 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.000 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.000 62 G C -0.146 174.693 174.900 -0.103 0.000 0.000 62 G CA -0.444 44.684 45.100 0.047 0.000 0.000 62 G HN 0.331 nan 8.290 nan 0.000 0.000 63 R N -0.125 120.285 120.500 -0.151 0.000 2.236 63 R HA 0.323 4.663 4.340 0.000 0.000 0.208 63 R C 2.478 178.573 176.300 -0.343 0.000 1.036 63 R CA 1.935 57.758 56.100 -0.462 0.000 1.001 63 R CB -0.302 29.822 30.300 -0.293 0.000 0.896 63 R HN 0.937 nan 8.270 nan 0.000 0.464 64 A N -0.273 122.442 122.820 -0.174 0.000 2.229 64 A HA 0.164 4.484 4.320 0.000 0.000 0.211 64 A C 0.288 177.807 177.584 -0.108 0.000 1.193 64 A CA -0.117 51.848 52.037 -0.120 0.000 0.879 64 A CB 0.387 19.364 19.000 -0.039 0.000 0.911 64 A HN 0.167 nan 8.150 nan 0.000 0.492 65 N N 1.582 120.219 118.700 -0.106 0.000 3.271 65 N HA 0.130 4.870 4.740 0.000 0.000 0.303 65 N C -0.818 174.636 175.510 -0.093 0.000 1.415 65 N CA 0.182 53.185 53.050 -0.078 0.000 1.159 65 N CB 0.605 39.065 38.487 -0.045 0.000 1.432 65 N HN 0.116 nan 8.380 nan 0.000 0.521 66 T N 2.526 117.008 114.554 -0.121 0.000 2.913 66 T HA 0.241 4.591 4.350 0.000 0.000 0.297 66 T C -1.785 172.871 174.700 -0.074 0.000 1.029 66 T CA -0.732 61.296 62.100 -0.120 0.000 1.104 66 T CB 1.075 69.851 68.868 -0.154 0.000 0.964 66 T HN 0.270 nan 8.240 nan 0.000 0.532 67 P HA 0.196 nan 4.420 nan 0.000 0.274 67 P C 0.636 177.910 177.300 -0.043 0.000 1.237 67 P CA -0.462 62.614 63.100 -0.040 0.000 0.793 67 P CB 0.797 32.480 31.700 -0.029 0.000 0.977 68 S N 0.471 116.149 115.700 -0.035 0.000 2.428 68 S HA -0.015 4.455 4.470 0.000 0.000 0.230 68 S C 0.723 175.299 174.600 -0.039 0.000 1.014 68 S CA 0.690 58.869 58.200 -0.035 0.000 0.957 68 S CB -0.301 62.883 63.200 -0.027 0.000 0.784 68 S HN 0.484 nan 8.310 nan 0.000 0.499 69 K N -0.242 120.135 120.400 -0.039 0.000 2.213 69 K HA 0.779 5.099 4.320 0.000 0.000 0.254 69 K C -1.464 175.109 176.600 -0.044 0.000 1.062 69 K CA -0.951 55.308 56.287 -0.047 0.000 0.884 69 K CB 1.827 34.304 32.500 -0.039 0.000 1.437 69 K HN 0.152 nan 8.250 nan 0.000 0.464 70 I N 0.707 121.248 120.570 -0.049 0.000 2.750 70 I HA 0.138 4.308 4.170 0.000 0.000 0.284 70 I C -1.636 174.460 176.117 -0.034 0.000 1.498 70 I CA -0.389 60.889 61.300 -0.035 0.000 1.078 70 I CB 1.401 39.382 38.000 -0.033 0.000 1.423 70 I HN 0.473 nan 8.210 nan 0.000 0.423 71 R N 5.449 125.939 120.500 -0.017 0.000 2.298 71 R HA 0.622 4.962 4.340 0.000 0.000 0.310 71 R C -1.121 175.179 176.300 -0.000 0.000 1.068 71 R CA -0.315 55.780 56.100 -0.008 0.000 0.957 71 R CB 1.717 32.017 30.300 0.000 0.000 1.003 71 R HN 0.370 nan 8.270 nan 0.000 0.454 72 V N 4.131 124.049 119.914 0.008 0.000 2.709 72 V HA 0.347 4.467 4.120 0.000 0.000 0.308 72 V C -0.757 175.358 176.094 0.034 0.000 1.062 72 V CA -0.889 61.419 62.300 0.012 0.000 0.901 72 V CB 2.087 33.909 31.823 -0.001 0.000 1.003 72 V HN 0.685 nan 8.190 nan 0.000 0.425 73 R N 4.519 125.036 120.500 0.028 0.000 2.229 73 R HA 0.796 5.136 4.340 0.000 0.000 0.332 73 R C -0.566 175.749 176.300 0.025 0.000 0.989 73 R CA -0.050 56.079 56.100 0.048 0.000 0.842 73 R CB 1.227 31.554 30.300 0.044 0.000 1.119 73 R HN 0.833 nan 8.270 nan 0.000 0.456 74 A N 3.093 125.940 122.820 0.045 0.000 2.374 74 A HA 0.820 5.140 4.320 0.000 0.000 0.317 74 A C -1.274 176.347 177.584 0.062 0.000 1.094 74 A CA -0.654 51.331 52.037 -0.088 0.000 0.765 74 A CB 1.860 20.562 19.000 -0.497 0.000 1.268 74 A HN 0.811 nan 8.150 nan 0.000 0.438 75 A N 1.345 124.176 122.820 0.018 0.000 2.365 75 A HA 0.829 5.149 4.320 0.000 0.000 0.318 75 A C -0.193 177.432 177.584 0.067 0.000 1.091 75 A CA -0.684 51.456 52.037 0.172 0.000 0.763 75 A CB 1.072 20.236 19.000 0.273 0.000 1.248 75 A HN 0.984 nan 8.150 nan 0.000 0.442 76 R N 1.319 121.946 120.500 0.213 0.000 2.534 76 R HA 0.759 5.099 4.340 0.000 0.000 0.301 76 R C -1.308 175.093 176.300 0.168 0.000 0.961 76 R CA -0.362 55.789 56.100 0.084 0.000 0.871 76 R CB 0.865 31.337 30.300 0.285 0.000 1.170 76 R HN 1.152 nan 8.270 nan 0.000 0.446 77 F N -0.013 119.975 119.950 0.064 0.000 3.394 77 F HA 0.490 5.017 4.527 0.000 0.000 0.329 77 F C -1.190 174.628 175.800 0.030 0.000 1.063 77 F CA -0.782 57.245 58.000 0.044 0.000 0.832 77 F CB 0.363 39.385 39.000 0.037 0.000 1.530 77 F HN 0.832 nan 8.300 nan 0.000 0.459 78 E N -0.211 120.266 120.200 0.460 0.000 7.861 78 E HA -0.102 4.248 4.350 0.000 0.000 0.549 78 E C -0.416 176.265 176.600 0.135 0.000 1.413 78 E CA 0.664 57.238 56.400 0.290 0.000 2.757 78 E CB -0.411 29.450 29.700 0.269 0.000 0.918 78 E HN 0.955 nan 8.360 nan 0.000 0.262 79 E N 1.125 121.384 120.200 0.097 0.000 2.485 79 E HA 0.009 4.359 4.350 0.000 0.000 0.194 79 E C 1.010 177.634 176.600 0.041 0.000 1.098 79 E CA 1.445 57.880 56.400 0.059 0.000 0.878 79 E CB 0.209 29.938 29.700 0.048 0.000 0.939 79 E HN 0.484 nan 8.360 nan 0.000 0.503 80 E N 0.304 120.526 120.200 0.036 0.000 2.550 80 E HA 0.175 4.525 4.350 0.000 0.000 0.206 80 E C -0.090 176.515 176.600 0.008 0.000 0.845 80 E CA 0.518 56.928 56.400 0.017 0.000 1.461 80 E CB 0.548 30.253 29.700 0.008 0.000 1.452 80 E HN 0.195 nan 8.360 nan 0.000 0.780 81 G N 2.544 111.345 108.800 0.002 0.000 3.380 81 G HA2 -0.082 3.878 3.960 0.000 0.000 0.685 81 G HA3 -0.082 3.878 3.960 0.000 0.000 0.685 81 G C -0.684 174.173 174.900 -0.072 0.000 1.136 81 G CA 0.077 45.166 45.100 -0.019 0.000 1.011 81 G HN 0.366 nan 8.290 nan 0.000 0.471 82 E N 0.769 120.869 120.200 -0.168 0.000 2.458 82 E HA 0.903 5.253 4.350 0.000 0.000 0.278 82 E C -0.226 176.162 176.600 -0.353 0.000 1.004 82 E CA -0.892 55.367 56.400 -0.235 0.000 0.823 82 E CB 1.821 31.367 29.700 -0.257 0.000 1.396 82 E HN 1.924 nan 8.360 nan 0.000 0.463 83 A N 1.031 123.655 122.820 -0.327 0.000 2.455 83 A HA 0.682 5.002 4.320 0.000 0.000 0.300 83 A C -1.245 176.160 177.584 -0.298 0.000 1.040 83 A CA -0.741 51.082 52.037 -0.358 0.000 0.697 83 A CB 0.984 19.765 19.000 -0.366 0.000 1.265 83 A HN 0.551 nan 8.150 nan 0.000 0.407 84 I N 2.408 122.825 120.570 -0.255 0.000 2.465 84 I HA 0.580 4.750 4.170 0.000 0.000 0.291 84 I C -0.807 175.244 176.117 -0.110 0.000 1.014 84 I CA -0.884 60.337 61.300 -0.132 0.000 1.093 84 I CB 2.008 39.990 38.000 -0.030 0.000 1.267 84 I HN 0.412 nan 8.210 nan 0.000 0.431 85 V N 5.009 124.866 119.914 -0.095 0.000 3.040 85 V HA 0.628 4.748 4.120 0.000 0.000 0.312 85 V C -0.600 175.472 176.094 -0.036 0.000 1.115 85 V CA -0.647 61.605 62.300 -0.080 0.000 0.998 85 V CB 2.287 34.036 31.823 -0.123 0.000 1.042 85 V HN 0.924 nan 8.190 nan 0.000 0.433 86 E N 1.284 121.474 120.200 -0.018 0.000 2.454 86 E HA 0.808 5.158 4.350 0.000 0.000 0.279 86 E C -0.644 175.958 176.600 0.003 0.000 1.029 86 E CA -1.004 55.394 56.400 -0.003 0.000 0.831 86 E CB 1.942 31.645 29.700 0.005 0.000 1.405 86 E HN 0.907 nan 8.360 nan 0.000 0.463 87 A N 0.535 123.359 122.820 0.007 0.000 2.366 87 A HA 0.354 4.674 4.320 0.000 0.000 0.250 87 A C -0.186 177.405 177.584 0.012 0.000 1.099 87 A CA 0.012 52.055 52.037 0.010 0.000 0.794 87 A CB 0.132 19.139 19.000 0.012 0.000 1.056 87 A HN 0.602 nan 8.150 nan 0.000 0.499 88 E N 0.000 120.207 120.200 0.012 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.408 56.400 0.014 0.000 0.976 88 E CB 0.000 29.710 29.700 0.016 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440