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 1vq4_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 0.000 176.707 176.600 0.179 0.000 1.382 7 E CA 0.000 56.539 56.400 0.231 0.000 0.976 7 E CB 0.000 29.799 29.700 0.165 0.000 0.812 8 R N 0.702 121.336 120.500 0.224 0.000 2.741 8 R HA 0.633 4.973 4.340 0.000 0.000 0.276 8 R C -1.830 174.572 176.300 0.170 0.000 1.028 8 R CA -0.952 55.237 56.100 0.148 0.000 0.865 8 R CB 1.022 31.369 30.300 0.078 0.000 1.268 8 R HN 0.160 nan 8.270 nan 0.000 0.475 9 V N 1.530 121.508 119.914 0.106 0.000 2.435 9 V HA 0.594 4.714 4.120 0.000 0.000 0.290 9 V C -0.527 175.615 176.094 0.079 0.000 1.030 9 V CA -0.545 61.808 62.300 0.089 0.000 0.881 9 V CB 1.683 33.536 31.823 0.051 0.000 0.983 9 V HN 0.538 nan 8.190 nan 0.000 0.445 10 V N 2.962 122.927 119.914 0.085 0.000 2.962 10 V HA 0.519 4.639 4.120 0.000 0.000 0.313 10 V C -0.084 176.005 176.094 -0.007 0.000 1.099 10 V CA -0.630 61.703 62.300 0.056 0.000 0.971 10 V CB 2.634 34.544 31.823 0.145 0.000 1.028 10 V HN 0.830 nan 8.190 nan 0.000 0.430 11 T N 5.110 119.642 114.554 -0.038 0.000 2.753 11 T HA 0.522 4.872 4.350 0.000 0.000 0.297 11 T C -0.248 174.360 174.700 -0.154 0.000 0.981 11 T CA -0.159 61.900 62.100 -0.069 0.000 0.956 11 T CB 0.199 69.044 68.868 -0.038 0.000 0.936 11 T HN 0.318 nan 8.240 nan 0.000 0.463 12 I N 6.994 127.434 120.570 -0.217 0.000 2.312 12 I HA 0.289 4.459 4.170 0.000 0.000 0.291 12 I C -2.099 173.922 176.117 -0.160 0.000 1.031 12 I CA -3.150 57.943 61.300 -0.345 0.000 1.293 12 I CB 0.934 38.727 38.000 -0.344 0.000 1.403 12 I HN 0.289 nan 8.210 nan 0.000 0.484 13 P HA 0.270 nan 4.420 nan 0.000 0.287 13 P C -0.195 177.090 177.300 -0.024 0.000 1.281 13 P CA -0.303 62.778 63.100 -0.031 0.000 0.781 13 P CB 1.422 33.130 31.700 0.015 0.000 0.903 14 L N 3.983 125.188 121.223 -0.030 0.000 3.017 14 L HA 0.281 4.621 4.340 0.000 0.000 0.255 14 L C 2.152 179.008 176.870 -0.024 0.000 1.247 14 L CA -0.250 54.572 54.840 -0.029 0.000 1.038 14 L CB -0.300 41.732 42.059 -0.045 0.000 1.380 14 L HN 0.317 nan 8.230 nan 0.000 0.548 15 R N -1.731 118.762 120.500 -0.013 0.000 2.189 15 R HA -0.039 4.301 4.340 0.000 0.000 0.218 15 R C 0.534 176.828 176.300 -0.009 0.000 1.074 15 R CA 0.858 56.951 56.100 -0.011 0.000 0.991 15 R CB -0.228 30.070 30.300 -0.004 0.000 0.883 15 R HN 0.130 nan 8.270 nan 0.000 0.457 16 D N 1.258 121.657 120.400 -0.003 0.000 2.363 16 D HA 0.060 4.700 4.640 0.000 0.000 0.226 16 D C 1.224 177.516 176.300 -0.013 0.000 1.020 16 D CA 0.784 54.783 54.000 -0.001 0.000 0.892 16 D CB 0.561 41.367 40.800 0.011 0.000 0.900 16 D HN 0.457 nan 8.370 nan 0.000 0.531 17 A N 0.200 123.004 122.820 -0.026 0.000 2.169 17 A HA -0.020 4.300 4.320 0.000 0.000 0.212 17 A C 1.964 179.521 177.584 -0.044 0.000 1.153 17 A CA 0.179 52.190 52.037 -0.043 0.000 0.756 17 A CB -0.082 18.880 19.000 -0.064 0.000 0.813 17 A HN 0.070 nan 8.150 nan 0.000 0.471 18 R N -0.431 120.050 120.500 -0.031 0.000 2.276 18 R HA 0.102 4.442 4.340 0.000 0.000 0.203 18 R C 2.006 178.295 176.300 -0.018 0.000 1.017 18 R CA 0.736 56.821 56.100 -0.026 0.000 1.010 18 R CB -0.185 30.104 30.300 -0.019 0.000 0.900 18 R HN 0.456 nan 8.270 nan 0.000 0.469 19 A N 1.041 123.851 122.820 -0.016 0.000 2.067 19 A HA -0.073 4.247 4.320 0.000 0.000 0.217 19 A C 0.868 178.444 177.584 -0.013 0.000 1.156 19 A CA 0.401 52.432 52.037 -0.010 0.000 0.683 19 A CB 0.039 19.034 19.000 -0.007 0.000 0.808 19 A HN 0.146 nan 8.150 nan 0.000 0.455 20 E N 0.913 121.098 120.200 -0.026 0.000 2.313 20 E HA 0.358 4.708 4.350 0.000 0.000 0.272 20 E C -2.561 174.018 176.600 -0.036 0.000 1.038 20 E CA -2.697 53.681 56.400 -0.037 0.000 0.863 20 E CB 0.580 30.244 29.700 -0.061 0.000 1.060 20 E HN 0.096 nan 8.360 nan 0.000 0.402 21 P HA -0.063 nan 4.420 nan 0.000 0.262 21 P C -0.073 177.225 177.300 -0.002 0.000 1.182 21 P CA 0.136 63.256 63.100 0.033 0.000 0.761 21 P CB 0.535 32.311 31.700 0.128 0.000 0.795 22 N N 2.446 121.182 118.700 0.060 0.000 2.132 22 N HA -0.212 4.528 4.740 0.000 0.000 0.191 22 N C 1.550 177.073 175.510 0.021 0.000 1.015 22 N CA 1.509 54.575 53.050 0.027 0.000 0.864 22 N CB -0.837 37.673 38.487 0.039 0.000 1.006 22 N HN 0.672 nan 8.380 nan 0.000 0.430 23 H N -0.010 119.033 119.070 -0.045 0.000 2.563 23 H HA 0.147 4.703 4.556 0.000 0.000 0.272 23 H C -0.061 175.228 175.328 -0.065 0.000 1.005 23 H CA 0.585 56.605 56.048 -0.046 0.000 1.171 23 H CB -0.118 29.632 29.762 -0.020 0.000 1.351 23 H HN 0.177 nan 8.280 nan 0.000 0.602 24 K N 0.819 120.959 120.400 -0.434 0.000 2.972 24 K HA 0.282 4.602 4.320 0.000 0.000 0.209 24 K C 1.167 177.601 176.600 -0.277 0.000 1.128 24 K CA -0.292 55.763 56.287 -0.386 0.000 1.024 24 K CB 1.008 33.230 32.500 -0.464 0.000 0.754 24 K HN 0.053 nan 8.250 nan 0.000 0.454 25 R N 0.759 121.103 120.500 -0.260 0.000 2.062 25 R HA -0.036 4.304 4.340 0.000 0.000 0.231 25 R C 2.270 178.389 176.300 -0.301 0.000 1.136 25 R CA 1.477 57.441 56.100 -0.227 0.000 0.948 25 R CB -0.399 29.787 30.300 -0.190 0.000 0.845 25 R HN 0.240 nan 8.270 nan 0.000 0.430 26 A N 2.301 124.814 122.820 -0.513 0.000 1.881 26 A HA -0.303 4.017 4.320 0.000 0.000 0.219 26 A C 1.600 178.936 177.584 -0.413 0.000 1.215 26 A CA 2.443 54.010 52.037 -0.782 0.000 0.648 26 A CB -0.868 16.965 19.000 -1.945 0.000 0.832 26 A HN 0.310 nan 8.150 nan 0.000 0.455 27 D N -0.653 119.589 120.400 -0.264 0.000 2.116 27 D HA -0.174 4.466 4.640 0.000 0.000 0.193 27 D C 1.879 178.171 176.300 -0.014 0.000 0.998 27 D CA 1.826 55.839 54.000 0.023 0.000 0.836 27 D CB -0.257 40.570 40.800 0.046 0.000 0.951 27 D HN 0.463 nan 8.370 nan 0.000 0.449 28 K N 0.751 121.107 120.400 -0.075 0.000 2.097 28 K HA 0.060 4.380 4.320 0.000 0.000 0.205 28 K C 1.792 178.367 176.600 -0.041 0.000 1.050 28 K CA 1.220 57.477 56.287 -0.051 0.000 0.938 28 K CB -0.509 31.950 32.500 -0.067 0.000 0.718 28 K HN 0.086 nan 8.250 nan 0.000 0.442 29 A N 0.369 123.144 122.820 -0.075 0.000 1.858 29 A HA -0.164 4.156 4.320 0.000 0.000 0.216 29 A C 2.156 179.732 177.584 -0.013 0.000 1.190 29 A CA 1.984 53.985 52.037 -0.059 0.000 0.617 29 A CB -0.632 18.306 19.000 -0.104 0.000 0.827 29 A HN 0.365 nan 8.150 nan 0.000 0.443 30 M N -0.021 119.589 119.600 0.016 0.000 2.192 30 M HA -0.129 4.351 4.480 0.000 0.000 0.259 30 M C 1.786 178.116 176.300 0.049 0.000 1.071 30 M CA 1.420 56.762 55.300 0.070 0.000 1.082 30 M CB -0.703 31.993 32.600 0.160 0.000 1.373 30 M HN 0.478 nan 8.290 nan 0.000 0.408 31 I N -1.607 118.985 120.570 0.036 0.000 2.333 31 I HA -0.269 3.901 4.170 0.000 0.000 0.246 31 I C 2.034 178.172 176.117 0.035 0.000 1.106 31 I CA 0.768 62.087 61.300 0.032 0.000 1.411 31 I CB -0.434 37.579 38.000 0.022 0.000 1.082 31 I HN 0.224 nan 8.210 nan 0.000 0.420 32 L N 0.638 121.878 121.223 0.029 0.000 2.079 32 L HA -0.234 4.106 4.340 0.000 0.000 0.210 32 L C 2.548 179.464 176.870 0.076 0.000 1.081 32 L CA 1.528 56.396 54.840 0.047 0.000 0.752 32 L CB -0.443 41.632 42.059 0.027 0.000 0.896 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 I N -0.471 120.127 120.570 0.046 0.000 2.127 33 I HA -0.345 3.825 4.170 0.000 0.000 0.241 33 I C 2.879 179.048 176.117 0.087 0.000 1.075 33 I CA 1.390 62.716 61.300 0.043 0.000 1.334 33 I CB -0.395 37.612 38.000 0.011 0.000 1.040 33 I HN 0.265 nan 8.210 nan 0.000 0.405 34 R N 1.269 121.803 120.500 0.057 0.000 2.091 34 R HA -0.212 4.128 4.340 0.000 0.000 0.238 34 R C 2.099 178.440 176.300 0.069 0.000 1.136 34 R CA 1.879 58.006 56.100 0.045 0.000 0.959 34 R CB -0.192 30.122 30.300 0.024 0.000 0.856 34 R HN 0.439 nan 8.270 nan 0.000 0.437 35 E N -0.700 119.547 120.200 0.079 0.000 2.110 35 E HA -0.246 4.104 4.350 0.000 0.000 0.193 35 E C 2.025 178.691 176.600 0.111 0.000 0.988 35 E CA 1.072 57.515 56.400 0.071 0.000 0.804 35 E CB -0.344 29.391 29.700 0.059 0.000 0.745 35 E HN 0.506 nan 8.360 nan 0.000 0.458 36 H N 1.456 120.575 119.070 0.082 0.000 2.293 36 H HA -0.069 4.487 4.556 0.000 0.000 0.300 36 H C 2.193 177.678 175.328 0.261 0.000 1.082 36 H CA 1.293 57.450 56.048 0.181 0.000 1.308 36 H CB -0.118 29.753 29.762 0.181 0.000 1.375 36 H HN 0.115 nan 8.280 nan 0.000 0.495 37 L N 0.324 121.770 121.223 0.371 0.000 2.046 37 L HA -0.165 4.175 4.340 0.000 0.000 0.208 37 L C 3.142 180.145 176.870 0.222 0.000 1.077 37 L CA 1.109 56.117 54.840 0.280 0.000 0.747 37 L CB -0.649 41.401 42.059 -0.014 0.000 0.896 37 L HN 0.278 nan 8.230 nan 0.000 0.432 38 A N 0.108 122.990 122.820 0.103 0.000 1.933 38 A HA -0.257 4.063 4.320 0.000 0.000 0.218 38 A C 2.419 180.033 177.584 0.050 0.000 1.175 38 A CA 2.075 54.149 52.037 0.062 0.000 0.628 38 A CB -0.419 18.594 19.000 0.022 0.000 0.814 38 A HN 0.393 nan 8.150 nan 0.000 0.444 39 K N -1.484 118.906 120.400 -0.016 0.000 2.076 39 K HA -0.143 4.177 4.320 0.000 0.000 0.204 39 K C 1.798 178.270 176.600 -0.213 0.000 1.051 39 K CA 1.238 57.427 56.287 -0.163 0.000 0.949 39 K CB -0.290 32.019 32.500 -0.317 0.000 0.726 39 K HN 0.593 nan 8.250 nan 0.000 0.443 40 H N -1.222 117.842 119.070 -0.011 0.000 2.529 40 H HA -0.014 4.542 4.556 0.000 0.000 0.277 40 H C 0.527 175.799 175.328 -0.093 0.000 0.999 40 H CA 0.842 56.855 56.048 -0.060 0.000 1.256 40 H CB 0.287 29.989 29.762 -0.099 0.000 1.402 40 H HN 0.189 nan 8.280 nan 0.000 0.566 41 F N 0.269 120.248 119.950 0.049 0.000 2.668 41 F HA 0.184 4.711 4.527 0.000 0.000 0.301 41 F C 0.786 176.583 175.800 -0.004 0.000 1.106 41 F CA -0.327 57.691 58.000 0.030 0.000 1.289 41 F CB 0.325 39.343 39.000 0.030 0.000 1.006 41 F HN -0.260 nan 8.300 nan 0.000 0.535 42 S N 0.798 116.560 115.700 0.102 0.000 3.405 42 S HA -0.110 4.360 4.470 0.000 0.000 0.373 42 S C -0.126 174.506 174.600 0.053 0.000 0.939 42 S CA 0.280 58.506 58.200 0.042 0.000 1.295 42 S CB -1.441 61.768 63.200 0.016 0.000 0.919 42 S HN 0.130 nan 8.310 nan 0.000 0.535 43 V N 0.236 120.183 119.914 0.054 0.000 3.181 43 V HA 0.492 4.612 4.120 0.000 0.000 0.308 43 V C -0.356 175.741 176.094 0.006 0.000 1.214 43 V CA -1.198 61.117 62.300 0.025 0.000 1.053 43 V CB 2.188 34.023 31.823 0.021 0.000 1.069 43 V HN 0.295 nan 8.190 nan 0.000 0.441 44 D N 0.469 120.864 120.400 -0.009 0.000 2.264 44 D HA 0.326 4.966 4.640 0.000 0.000 0.249 44 D C 1.045 177.336 176.300 -0.016 0.000 1.070 44 D CA -0.283 53.710 54.000 -0.012 0.000 0.912 44 D CB 1.388 42.180 40.800 -0.014 0.000 1.193 44 D HN 0.610 nan 8.370 nan 0.000 0.427 45 E N 0.798 120.991 120.200 -0.011 0.000 2.160 45 E HA -0.182 4.168 4.350 0.000 0.000 0.195 45 E C 0.716 177.305 176.600 -0.018 0.000 0.991 45 E CA 0.960 57.354 56.400 -0.010 0.000 0.810 45 E CB 0.080 29.778 29.700 -0.002 0.000 0.742 45 E HN 0.506 nan 8.360 nan 0.000 0.466 46 D N 0.987 121.376 120.400 -0.018 0.000 2.219 46 D HA -0.106 4.534 4.640 0.000 0.000 0.205 46 D C 1.630 177.911 176.300 -0.033 0.000 0.970 46 D CA 1.012 54.999 54.000 -0.021 0.000 0.851 46 D CB 0.009 40.799 40.800 -0.017 0.000 0.943 46 D HN 0.168 nan 8.370 nan 0.000 0.488 47 A N 0.917 123.712 122.820 -0.042 0.000 2.251 47 A HA 0.195 4.515 4.320 0.000 0.000 0.209 47 A C 0.940 178.470 177.584 -0.090 0.000 1.187 47 A CA -0.111 51.887 52.037 -0.065 0.000 0.823 47 A CB 0.224 19.184 19.000 -0.066 0.000 0.846 47 A HN 0.027 nan 8.150 nan 0.000 0.486 48 V N 1.325 121.194 119.914 -0.075 0.000 2.385 48 V HA 0.281 4.401 4.120 0.000 0.000 0.269 48 V C 0.426 176.474 176.094 -0.078 0.000 1.043 48 V CA -0.516 61.728 62.300 -0.095 0.000 0.906 48 V CB 0.912 32.690 31.823 -0.075 0.000 0.995 48 V HN 0.485 nan 8.190 nan 0.000 0.467 49 R N 5.705 126.149 120.500 -0.093 0.000 2.265 49 R HA 0.533 4.873 4.340 0.000 0.000 0.328 49 R C -1.261 175.005 176.300 -0.057 0.000 0.969 49 R CA -0.638 55.423 56.100 -0.064 0.000 0.832 49 R CB 0.835 31.100 30.300 -0.058 0.000 1.139 49 R HN 0.695 nan 8.270 nan 0.000 0.457 50 L N 4.763 125.963 121.223 -0.037 0.000 2.257 50 L HA 0.218 4.558 4.340 0.000 0.000 0.290 50 L C 0.491 177.351 176.870 -0.017 0.000 1.044 50 L CA -0.566 54.258 54.840 -0.027 0.000 0.810 50 L CB 1.223 43.276 42.059 -0.010 0.000 1.193 50 L HN 0.607 nan 8.230 nan 0.000 0.425 51 D N 5.724 126.115 120.400 -0.015 0.000 2.424 51 D HA 0.030 4.670 4.640 0.000 0.000 0.244 51 D C -1.712 174.586 176.300 -0.005 0.000 1.134 51 D CA -1.267 52.728 54.000 -0.008 0.000 0.881 51 D CB 1.912 42.710 40.800 -0.003 0.000 1.191 51 D HN 0.256 nan 8.370 nan 0.000 0.445 52 P HA -0.234 nan 4.420 nan 0.000 0.218 52 P C 1.520 178.820 177.300 0.000 0.000 1.147 52 P CA 1.621 64.712 63.100 -0.014 0.000 0.827 52 P CB 0.035 31.721 31.700 -0.024 0.000 0.778 53 S N -1.068 114.635 115.700 0.005 0.000 2.374 53 S HA -0.210 4.260 4.470 0.000 0.000 0.227 53 S C 1.913 176.528 174.600 0.025 0.000 1.037 53 S CA 1.366 59.574 58.200 0.013 0.000 1.024 53 S CB -1.636 61.569 63.200 0.010 0.000 0.861 53 S HN 0.119 nan 8.310 nan 0.000 0.456 54 I N 2.446 123.030 120.570 0.024 0.000 2.202 54 I HA -0.174 3.996 4.170 0.000 0.000 0.242 54 I C 2.855 179.018 176.117 0.077 0.000 1.091 54 I CA 1.622 62.944 61.300 0.037 0.000 1.368 54 I CB -0.715 37.298 38.000 0.023 0.000 1.058 54 I HN 0.367 nan 8.210 nan 0.000 0.410 55 N N 1.393 120.140 118.700 0.077 0.000 2.043 55 N HA -0.247 4.493 4.740 0.000 0.000 0.193 55 N C 1.720 177.348 175.510 0.197 0.000 1.037 55 N CA 1.847 54.978 53.050 0.135 0.000 0.851 55 N CB -0.112 38.384 38.487 0.015 0.000 1.027 55 N HN 0.320 nan 8.380 nan 0.000 0.422 56 E N -0.609 119.646 120.200 0.091 0.000 2.204 56 E HA -0.082 4.268 4.350 0.000 0.000 0.194 56 E C 1.852 178.531 176.600 0.132 0.000 0.989 56 E CA 0.827 57.287 56.400 0.100 0.000 0.824 56 E CB -0.146 29.577 29.700 0.038 0.000 0.756 56 E HN 0.527 nan 8.360 nan 0.000 0.477 57 A N 1.525 124.408 122.820 0.105 0.000 1.873 57 A HA -0.048 4.272 4.320 0.000 0.000 0.215 57 A C 2.404 180.040 177.584 0.086 0.000 1.186 57 A CA 1.489 53.571 52.037 0.076 0.000 0.616 57 A CB -0.610 18.417 19.000 0.046 0.000 0.823 57 A HN 0.286 nan 8.150 nan 0.000 0.442 58 A N -1.962 120.928 122.820 0.117 0.000 2.019 58 A HA -0.096 4.224 4.320 0.000 0.000 0.219 58 A C 1.708 179.282 177.584 -0.018 0.000 1.164 58 A CA 1.289 53.351 52.037 0.042 0.000 0.644 58 A CB -0.704 18.321 19.000 0.042 0.000 0.805 58 A HN 0.736 nan 8.150 nan 0.000 0.449 59 W N -0.912 120.382 121.300 -0.011 0.000 3.278 59 W HA 0.450 5.110 4.660 -0.000 0.000 0.308 59 W C 2.239 178.755 176.519 -0.005 0.000 1.253 59 W CA -0.146 57.194 57.345 -0.008 0.000 1.759 59 W CB -0.237 29.219 29.460 -0.008 0.000 1.093 59 W HN 0.363 nan 8.180 nan 0.000 0.648 60 A N 1.496 124.416 122.820 0.167 0.000 1.923 60 A HA -0.293 4.027 4.320 0.000 0.000 0.222 60 A C 1.871 179.500 177.584 0.074 0.000 1.258 60 A CA 2.105 54.202 52.037 0.100 0.000 0.670 60 A CB -0.631 18.404 19.000 0.059 0.000 0.834 60 A HN 0.391 nan 8.150 nan 0.000 0.470 61 R N -0.940 119.585 120.500 0.042 0.000 2.515 61 R HA 0.418 4.758 4.340 0.000 0.000 0.294 61 R C 0.686 176.998 176.300 0.021 0.000 1.021 61 R CA 0.384 56.498 56.100 0.024 0.000 1.081 61 R CB -0.124 30.176 30.300 0.000 0.000 1.263 61 R HN 0.845 nan 8.270 nan 0.000 0.557 62 G N 0.936 109.768 108.800 0.053 0.000 2.525 62 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 62 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 62 G C -0.311 174.541 174.900 -0.080 0.000 1.290 62 G CA -0.475 44.657 45.100 0.053 0.000 0.915 62 G HN 0.239 nan 8.290 nan 0.000 0.548 63 R N -0.158 120.281 120.500 -0.102 0.000 2.236 63 R HA 0.333 4.673 4.340 0.000 0.000 0.208 63 R C 2.307 178.417 176.300 -0.317 0.000 1.036 63 R CA 1.980 57.847 56.100 -0.389 0.000 1.001 63 R CB -0.272 29.923 30.300 -0.174 0.000 0.896 63 R HN 0.986 nan 8.270 nan 0.000 0.464 64 A N -0.421 122.304 122.820 -0.158 0.000 2.382 64 A HA 0.203 4.523 4.320 0.000 0.000 0.228 64 A C 0.054 177.577 177.584 -0.101 0.000 1.217 64 A CA -0.283 51.686 52.037 -0.113 0.000 0.923 64 A CB 0.440 19.421 19.000 -0.032 0.000 0.979 64 A HN 0.171 nan 8.150 nan 0.000 0.515 65 N N 1.156 119.792 118.700 -0.107 0.000 2.806 65 N HA 0.124 4.864 4.740 0.000 0.000 0.315 65 N C -0.846 174.607 175.510 -0.095 0.000 1.738 65 N CA 0.134 53.137 53.050 -0.078 0.000 0.993 65 N CB 0.810 39.271 38.487 -0.044 0.000 1.324 65 N HN 0.075 nan 8.380 nan 0.000 0.493 66 T N 2.675 117.151 114.554 -0.130 0.000 2.907 66 T HA 0.226 4.576 4.350 0.000 0.000 0.298 66 T C -1.839 172.813 174.700 -0.079 0.000 1.017 66 T CA -0.729 61.294 62.100 -0.128 0.000 1.118 66 T CB 1.032 69.796 68.868 -0.173 0.000 0.948 66 T HN 0.240 nan 8.240 nan 0.000 0.531 67 P HA 0.120 nan 4.420 nan 0.000 0.270 67 P C 0.588 177.862 177.300 -0.043 0.000 1.223 67 P CA -0.311 62.764 63.100 -0.041 0.000 0.785 67 P CB 0.639 32.321 31.700 -0.030 0.000 0.923 68 S N -0.027 115.653 115.700 -0.034 0.000 2.496 68 S HA 0.053 4.523 4.470 0.000 0.000 0.224 68 S C 0.633 175.214 174.600 -0.032 0.000 0.996 68 S CA 0.489 58.670 58.200 -0.031 0.000 0.927 68 S CB -0.178 63.008 63.200 -0.023 0.000 0.774 68 S HN 0.457 nan 8.310 nan 0.000 0.524 69 K N -0.117 120.263 120.400 -0.034 0.000 2.495 69 K HA 0.712 5.032 4.320 0.000 0.000 0.268 69 K C -1.709 174.865 176.600 -0.042 0.000 1.008 69 K CA -0.799 55.464 56.287 -0.040 0.000 0.882 69 K CB 2.375 34.856 32.500 -0.032 0.000 1.443 69 K HN 0.169 nan 8.250 nan 0.000 0.447 70 I N 1.018 121.555 120.570 -0.054 0.000 2.702 70 I HA 0.236 4.406 4.170 0.000 0.000 0.287 70 I C -1.417 174.671 176.117 -0.049 0.000 1.342 70 I CA -0.511 60.762 61.300 -0.044 0.000 1.063 70 I CB 1.443 39.418 38.000 -0.042 0.000 1.331 70 I HN 0.508 nan 8.210 nan 0.000 0.427 71 R N 5.222 125.705 120.500 -0.029 0.000 2.389 71 R HA 0.582 4.922 4.340 0.000 0.000 0.295 71 R C -1.081 175.211 176.300 -0.013 0.000 1.075 71 R CA -0.193 55.896 56.100 -0.020 0.000 1.005 71 R CB 1.613 31.909 30.300 -0.007 0.000 0.987 71 R HN 0.380 nan 8.270 nan 0.000 0.452 72 V N 3.857 123.767 119.914 -0.006 0.000 2.760 72 V HA 0.334 4.455 4.120 0.000 0.000 0.309 72 V C -0.921 175.193 176.094 0.032 0.000 1.077 72 V CA -0.873 61.428 62.300 0.002 0.000 0.910 72 V CB 2.056 33.869 31.823 -0.017 0.000 1.008 72 V HN 0.701 nan 8.190 nan 0.000 0.424 73 R N 4.636 125.154 120.500 0.029 0.000 2.229 73 R HA 0.806 5.146 4.340 0.000 0.000 0.332 73 R C -0.540 175.780 176.300 0.034 0.000 0.989 73 R CA -0.010 56.122 56.100 0.053 0.000 0.842 73 R CB 1.209 31.535 30.300 0.044 0.000 1.119 73 R HN 0.843 nan 8.270 nan 0.000 0.456 74 A N 3.050 125.906 122.820 0.059 0.000 2.380 74 A HA 0.840 5.160 4.320 0.000 0.000 0.315 74 A C -1.267 176.361 177.584 0.073 0.000 1.101 74 A CA -0.661 51.333 52.037 -0.072 0.000 0.771 74 A CB 1.872 20.587 19.000 -0.476 0.000 1.287 74 A HN 0.805 nan 8.150 nan 0.000 0.436 75 A N 1.217 124.059 122.820 0.036 0.000 2.371 75 A HA 0.787 5.107 4.320 0.000 0.000 0.311 75 A C -0.248 177.420 177.584 0.140 0.000 1.068 75 A CA -0.656 51.504 52.037 0.206 0.000 0.744 75 A CB 1.031 20.209 19.000 0.298 0.000 1.239 75 A HN 0.985 nan 8.150 nan 0.000 0.435 76 R N 1.673 122.339 120.500 0.277 0.000 2.494 76 R HA 0.776 5.116 4.340 0.000 0.000 0.305 76 R C -1.117 175.321 176.300 0.230 0.000 0.959 76 R CA -0.324 55.861 56.100 0.142 0.000 0.864 76 R CB 0.734 31.220 30.300 0.309 0.000 1.159 76 R HN 1.140 nan 8.270 nan 0.000 0.446 77 F N -0.014 119.973 119.950 0.062 0.000 3.569 77 F HA 0.460 4.987 4.527 0.000 0.000 0.328 77 F C -1.148 174.670 175.800 0.030 0.000 1.077 77 F CA -0.756 57.270 58.000 0.044 0.000 0.832 77 F CB 0.300 39.321 39.000 0.036 0.000 1.588 77 F HN 0.805 nan 8.300 nan 0.000 0.482 78 E N -0.158 120.321 120.200 0.465 0.000 8.579 78 E HA -0.153 4.197 4.350 0.000 0.000 0.541 78 E C -0.149 176.527 176.600 0.127 0.000 1.412 78 E CA 0.808 57.382 56.400 0.289 0.000 2.608 78 E CB -0.358 29.467 29.700 0.208 0.000 0.975 78 E HN 0.933 nan 8.360 nan 0.000 0.263 79 E N 0.998 121.254 120.200 0.093 0.000 2.516 79 E HA -0.044 4.306 4.350 0.000 0.000 0.199 79 E C 1.211 177.832 176.600 0.034 0.000 1.069 79 E CA 1.652 58.085 56.400 0.056 0.000 0.876 79 E CB 0.140 29.869 29.700 0.047 0.000 0.843 79 E HN 0.480 nan 8.360 nan 0.000 0.530 80 E N 0.430 120.644 120.200 0.023 0.000 2.444 80 E HA 0.179 4.529 4.350 0.000 0.000 0.209 80 E C -0.057 176.539 176.600 -0.006 0.000 0.806 80 E CA 0.519 56.922 56.400 0.005 0.000 1.240 80 E CB 0.578 30.276 29.700 -0.004 0.000 1.238 80 E HN 0.192 nan 8.360 nan 0.000 0.591 81 G N 2.397 111.185 108.800 -0.020 0.000 3.380 81 G HA2 -0.087 3.873 3.960 0.000 0.000 0.685 81 G HA3 -0.087 3.873 3.960 0.000 0.000 0.685 81 G C -0.701 174.144 174.900 -0.093 0.000 1.136 81 G CA 0.046 45.123 45.100 -0.039 0.000 1.011 81 G HN 0.357 nan 8.290 nan 0.000 0.471 82 E N 0.664 120.748 120.200 -0.194 0.000 2.458 82 E HA 0.895 5.245 4.350 0.000 0.000 0.278 82 E C -0.244 176.147 176.600 -0.349 0.000 1.004 82 E CA -0.865 55.387 56.400 -0.248 0.000 0.823 82 E CB 1.645 31.179 29.700 -0.277 0.000 1.396 82 E HN 1.912 nan 8.360 nan 0.000 0.463 83 A N 1.041 123.675 122.820 -0.310 0.000 2.422 83 A HA 0.708 5.028 4.320 0.000 0.000 0.302 83 A C -1.173 176.245 177.584 -0.276 0.000 1.041 83 A CA -0.756 51.079 52.037 -0.336 0.000 0.708 83 A CB 0.965 19.739 19.000 -0.376 0.000 1.257 83 A HN 0.550 nan 8.150 nan 0.000 0.414 84 I N 2.264 122.701 120.570 -0.221 0.000 2.509 84 I HA 0.595 4.765 4.170 0.000 0.000 0.293 84 I C -0.852 175.206 176.117 -0.098 0.000 1.020 84 I CA -0.896 60.339 61.300 -0.110 0.000 1.088 84 I CB 2.033 40.032 38.000 -0.001 0.000 1.267 84 I HN 0.409 nan 8.210 nan 0.000 0.430 85 V N 4.805 124.668 119.914 -0.084 0.000 3.078 85 V HA 0.598 4.718 4.120 0.000 0.000 0.311 85 V C -0.687 175.389 176.094 -0.031 0.000 1.138 85 V CA -0.685 61.572 62.300 -0.072 0.000 1.007 85 V CB 2.282 34.037 31.823 -0.114 0.000 1.045 85 V HN 0.924 nan 8.190 nan 0.000 0.432 86 E N 1.512 121.703 120.200 -0.015 0.000 2.454 86 E HA 0.846 5.196 4.350 0.000 0.000 0.279 86 E C -0.251 176.350 176.600 0.002 0.000 1.029 86 E CA -0.821 55.578 56.400 -0.002 0.000 0.831 86 E CB 1.965 31.669 29.700 0.006 0.000 1.405 86 E HN 0.814 nan 8.360 nan 0.000 0.463 87 A N 0.579 123.403 122.820 0.006 0.000 2.311 87 A HA 0.363 4.683 4.320 0.000 0.000 0.269 87 A C -0.015 177.575 177.584 0.010 0.000 1.514 87 A CA 0.236 52.278 52.037 0.007 0.000 0.827 87 A CB -0.074 18.933 19.000 0.011 0.000 1.358 87 A HN 0.664 nan 8.150 nan 0.000 0.549 88 E N 0.000 120.206 120.200 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 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.011 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440