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 1vq7_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 0.186 0.000 1.382 7 E CA 0.000 56.530 56.400 0.216 0.000 0.976 7 E CB 0.000 29.790 29.700 0.150 0.000 0.812 8 R N 1.225 121.856 120.500 0.217 0.000 2.765 8 R HA 0.516 4.856 4.340 0.000 0.000 0.277 8 R C -1.956 174.444 176.300 0.165 0.000 1.028 8 R CA -0.872 55.324 56.100 0.160 0.000 0.860 8 R CB 0.900 31.276 30.300 0.126 0.000 1.270 8 R HN 0.199 nan 8.270 nan 0.000 0.484 9 V N 1.894 121.870 119.914 0.104 0.000 2.439 9 V HA 0.572 4.692 4.120 0.000 0.000 0.282 9 V C -0.436 175.704 176.094 0.077 0.000 1.039 9 V CA -0.458 61.890 62.300 0.081 0.000 0.913 9 V CB 1.547 33.398 31.823 0.046 0.000 0.983 9 V HN 0.519 nan 8.190 nan 0.000 0.460 10 V N 3.190 123.148 119.914 0.073 0.000 2.925 10 V HA 0.468 4.588 4.120 0.000 0.000 0.311 10 V C -0.112 175.976 176.094 -0.010 0.000 1.104 10 V CA -0.591 61.737 62.300 0.047 0.000 0.954 10 V CB 2.754 34.647 31.823 0.116 0.000 1.022 10 V HN 0.859 nan 8.190 nan 0.000 0.427 11 T N 5.570 120.100 114.554 -0.041 0.000 2.753 11 T HA 0.513 4.863 4.350 0.000 0.000 0.297 11 T C -0.277 174.328 174.700 -0.159 0.000 0.981 11 T CA -0.196 61.861 62.100 -0.072 0.000 0.956 11 T CB 0.181 69.022 68.868 -0.045 0.000 0.936 11 T HN 0.286 nan 8.240 nan 0.000 0.463 12 I N 6.912 127.355 120.570 -0.212 0.000 2.315 12 I HA 0.305 4.475 4.170 0.000 0.000 0.291 12 I C -2.054 173.935 176.117 -0.212 0.000 1.006 12 I CA -3.549 57.527 61.300 -0.374 0.000 1.265 12 I CB 0.846 38.631 38.000 -0.358 0.000 1.387 12 I HN 0.303 nan 8.210 nan 0.000 0.475 13 P HA 0.273 nan 4.420 nan 0.000 0.287 13 P C -0.176 177.093 177.300 -0.053 0.000 1.281 13 P CA -0.275 62.783 63.100 -0.069 0.000 0.781 13 P CB 1.424 33.117 31.700 -0.013 0.000 0.903 14 L N 3.796 124.993 121.223 -0.044 0.000 3.017 14 L HA 0.272 4.612 4.340 0.000 0.000 0.255 14 L C 2.231 179.085 176.870 -0.026 0.000 1.247 14 L CA -0.289 54.529 54.840 -0.036 0.000 1.038 14 L CB -0.284 41.745 42.059 -0.050 0.000 1.380 14 L HN 0.329 nan 8.230 nan 0.000 0.548 15 R N -1.297 119.194 120.500 -0.015 0.000 2.193 15 R HA -0.108 4.232 4.340 0.000 0.000 0.229 15 R C 0.620 176.915 176.300 -0.008 0.000 1.110 15 R CA 1.259 57.352 56.100 -0.011 0.000 0.988 15 R CB -0.261 30.037 30.300 -0.003 0.000 0.871 15 R HN 0.175 nan 8.270 nan 0.000 0.458 16 D N 1.211 121.609 120.400 -0.002 0.000 2.363 16 D HA 0.049 4.689 4.640 0.000 0.000 0.220 16 D C 1.548 177.841 176.300 -0.012 0.000 0.994 16 D CA 1.007 55.007 54.000 0.000 0.000 0.890 16 D CB 0.298 41.107 40.800 0.014 0.000 0.906 16 D HN 0.446 nan 8.370 nan 0.000 0.530 17 A N 0.582 123.387 122.820 -0.024 0.000 2.168 17 A HA -0.098 4.222 4.320 0.000 0.000 0.215 17 A C 2.016 179.574 177.584 -0.043 0.000 1.152 17 A CA 0.478 52.490 52.037 -0.041 0.000 0.716 17 A CB -0.249 18.714 19.000 -0.062 0.000 0.794 17 A HN 0.100 nan 8.150 nan 0.000 0.465 18 R N -0.489 119.993 120.500 -0.030 0.000 2.235 18 R HA 0.039 4.379 4.340 0.000 0.000 0.213 18 R C 2.110 178.400 176.300 -0.017 0.000 1.059 18 R CA 0.836 56.921 56.100 -0.025 0.000 0.997 18 R CB -0.277 30.012 30.300 -0.019 0.000 0.884 18 R HN 0.469 nan 8.270 nan 0.000 0.462 19 A N 1.130 123.941 122.820 -0.014 0.000 2.119 19 A HA -0.093 4.227 4.320 0.000 0.000 0.217 19 A C 0.838 178.415 177.584 -0.010 0.000 1.153 19 A CA 0.452 52.484 52.037 -0.009 0.000 0.692 19 A CB -0.038 18.959 19.000 -0.005 0.000 0.799 19 A HN 0.177 nan 8.150 nan 0.000 0.458 20 E N 0.946 121.133 120.200 -0.022 0.000 2.277 20 E HA 0.370 4.720 4.350 0.000 0.000 0.274 20 E C -2.594 173.990 176.600 -0.027 0.000 1.022 20 E CA -2.792 53.590 56.400 -0.031 0.000 0.853 20 E CB 0.756 30.423 29.700 -0.054 0.000 1.086 20 E HN 0.068 nan 8.360 nan 0.000 0.397 21 P HA -0.096 nan 4.420 nan 0.000 0.258 21 P C -0.098 177.222 177.300 0.033 0.000 1.172 21 P CA 0.173 63.304 63.100 0.052 0.000 0.762 21 P CB 0.516 32.301 31.700 0.141 0.000 0.764 22 N N 2.774 121.514 118.700 0.067 0.000 2.111 22 N HA -0.230 4.510 4.740 0.000 0.000 0.197 22 N C 1.525 177.054 175.510 0.032 0.000 1.011 22 N CA 1.668 54.739 53.050 0.034 0.000 0.880 22 N CB -0.927 37.584 38.487 0.039 0.000 1.031 22 N HN 0.683 nan 8.380 nan 0.000 0.444 23 H N -0.128 118.913 119.070 -0.049 0.000 2.562 23 H HA 0.159 4.715 4.556 0.000 0.000 0.272 23 H C -0.068 175.218 175.328 -0.070 0.000 1.019 23 H CA 0.586 56.603 56.048 -0.051 0.000 1.160 23 H CB -0.191 29.557 29.762 -0.024 0.000 1.334 23 H HN 0.201 nan 8.280 nan 0.000 0.611 24 K N 0.551 120.729 120.400 -0.370 0.000 2.895 24 K HA 0.262 4.582 4.320 0.000 0.000 0.200 24 K C 1.199 177.640 176.600 -0.266 0.000 1.133 24 K CA -0.268 55.800 56.287 -0.365 0.000 1.060 24 K CB 0.982 33.217 32.500 -0.443 0.000 0.735 24 K HN 0.030 nan 8.250 nan 0.000 0.451 25 R N 0.830 121.182 120.500 -0.248 0.000 2.066 25 R HA -0.043 4.297 4.340 0.000 0.000 0.232 25 R C 2.257 178.378 176.300 -0.298 0.000 1.131 25 R CA 1.551 57.520 56.100 -0.217 0.000 0.955 25 R CB -0.362 29.830 30.300 -0.181 0.000 0.851 25 R HN 0.237 nan 8.270 nan 0.000 0.432 26 A N 2.177 124.691 122.820 -0.510 0.000 1.894 26 A HA -0.322 3.998 4.320 0.000 0.000 0.220 26 A C 1.606 178.928 177.584 -0.438 0.000 1.237 26 A CA 2.484 54.031 52.037 -0.816 0.000 0.660 26 A CB -0.917 16.899 19.000 -1.974 0.000 0.835 26 A HN 0.299 nan 8.150 nan 0.000 0.461 27 D N -0.784 119.449 120.400 -0.278 0.000 2.106 27 D HA -0.166 4.474 4.640 0.000 0.000 0.191 27 D C 1.931 178.219 176.300 -0.019 0.000 0.997 27 D CA 1.855 55.857 54.000 0.003 0.000 0.834 27 D CB -0.254 40.559 40.800 0.022 0.000 0.956 27 D HN 0.450 nan 8.370 nan 0.000 0.448 28 K N 0.794 121.150 120.400 -0.074 0.000 2.057 28 K HA 0.014 4.334 4.320 0.000 0.000 0.207 28 K C 1.853 178.431 176.600 -0.038 0.000 1.049 28 K CA 1.428 57.686 56.287 -0.048 0.000 0.931 28 K CB -0.673 31.789 32.500 -0.063 0.000 0.714 28 K HN 0.074 nan 8.250 nan 0.000 0.440 29 A N 0.358 123.135 122.820 -0.071 0.000 1.883 29 A HA -0.202 4.118 4.320 0.000 0.000 0.217 29 A C 2.170 179.746 177.584 -0.014 0.000 1.186 29 A CA 2.167 54.171 52.037 -0.056 0.000 0.624 29 A CB -0.633 18.308 19.000 -0.098 0.000 0.822 29 A HN 0.415 nan 8.150 nan 0.000 0.444 30 M N -0.413 119.193 119.600 0.010 0.000 2.346 30 M HA -0.031 4.449 4.480 0.000 0.000 0.263 30 M C 1.559 177.888 176.300 0.050 0.000 1.064 30 M CA 1.241 56.580 55.300 0.065 0.000 1.083 30 M CB -0.588 32.105 32.600 0.155 0.000 1.399 30 M HN 0.482 nan 8.290 nan 0.000 0.435 31 I N -2.038 118.553 120.570 0.034 0.000 2.731 31 I HA -0.176 3.994 4.170 0.000 0.000 0.260 31 I C 1.848 177.989 176.117 0.040 0.000 1.138 31 I CA 0.395 61.716 61.300 0.034 0.000 1.461 31 I CB -0.281 37.735 38.000 0.026 0.000 1.128 31 I HN 0.161 nan 8.210 nan 0.000 0.438 32 L N 0.815 122.059 121.223 0.034 0.000 2.042 32 L HA -0.246 4.094 4.340 0.000 0.000 0.210 32 L C 2.542 179.462 176.870 0.083 0.000 1.076 32 L CA 1.635 56.508 54.840 0.054 0.000 0.749 32 L CB -0.482 41.595 42.059 0.031 0.000 0.893 32 L HN 0.233 nan 8.230 nan 0.000 0.432 33 I N -0.507 120.092 120.570 0.048 0.000 2.099 33 I HA -0.344 3.826 4.170 0.000 0.000 0.239 33 I C 2.894 179.061 176.117 0.083 0.000 1.066 33 I CA 1.416 62.743 61.300 0.045 0.000 1.324 33 I CB -0.372 37.636 38.000 0.014 0.000 1.037 33 I HN 0.261 nan 8.210 nan 0.000 0.401 34 R N 1.235 121.770 120.500 0.057 0.000 2.091 34 R HA -0.209 4.131 4.340 0.000 0.000 0.238 34 R C 2.072 178.416 176.300 0.074 0.000 1.136 34 R CA 1.834 57.962 56.100 0.046 0.000 0.959 34 R CB -0.184 30.133 30.300 0.027 0.000 0.856 34 R HN 0.432 nan 8.270 nan 0.000 0.437 35 E N -0.921 119.331 120.200 0.086 0.000 2.204 35 E HA -0.223 4.127 4.350 0.000 0.000 0.195 35 E C 1.900 178.581 176.600 0.134 0.000 0.990 35 E CA 0.818 57.270 56.400 0.086 0.000 0.821 35 E CB -0.183 29.559 29.700 0.071 0.000 0.750 35 E HN 0.503 nan 8.360 nan 0.000 0.477 36 H N 0.938 120.069 119.070 0.101 0.000 2.343 36 H HA 0.031 4.587 4.556 0.000 0.000 0.303 36 H C 2.182 177.680 175.328 0.284 0.000 1.068 36 H CA 0.920 57.092 56.048 0.207 0.000 1.359 36 H CB 0.121 29.982 29.762 0.166 0.000 1.402 36 H HN 0.113 nan 8.280 nan 0.000 0.515 37 L N 0.310 121.733 121.223 0.333 0.000 2.083 37 L HA -0.139 4.201 4.340 0.000 0.000 0.209 37 L C 3.049 180.055 176.870 0.227 0.000 1.083 37 L CA 0.991 55.977 54.840 0.244 0.000 0.752 37 L CB -0.524 41.517 42.059 -0.029 0.000 0.899 37 L HN 0.237 nan 8.230 nan 0.000 0.433 38 A N 0.278 123.173 122.820 0.126 0.000 1.858 38 A HA -0.250 4.070 4.320 0.000 0.000 0.216 38 A C 2.435 180.066 177.584 0.079 0.000 1.190 38 A CA 2.003 54.089 52.037 0.081 0.000 0.617 38 A CB -0.469 18.553 19.000 0.037 0.000 0.827 38 A HN 0.333 nan 8.150 nan 0.000 0.443 39 K N -1.261 119.153 120.400 0.023 0.000 2.002 39 K HA -0.215 4.105 4.320 0.000 0.000 0.209 39 K C 1.958 178.464 176.600 -0.156 0.000 1.048 39 K CA 1.625 57.846 56.287 -0.111 0.000 0.930 39 K CB -0.378 31.975 32.500 -0.245 0.000 0.714 39 K HN 0.648 nan 8.250 nan 0.000 0.438 40 H N -1.311 117.761 119.070 0.004 0.000 2.462 40 H HA -0.068 4.488 4.556 0.000 0.000 0.292 40 H C 0.890 176.172 175.328 -0.077 0.000 1.049 40 H CA 1.058 57.086 56.048 -0.034 0.000 1.334 40 H CB 0.164 29.916 29.762 -0.016 0.000 1.404 40 H HN 0.200 nan 8.280 nan 0.000 0.544 41 F N 0.373 120.363 119.950 0.066 0.000 2.647 41 F HA 0.163 4.690 4.527 0.000 0.000 0.300 41 F C 0.798 176.598 175.800 -0.001 0.000 1.106 41 F CA -0.244 57.777 58.000 0.035 0.000 1.313 41 F CB 0.262 39.280 39.000 0.030 0.000 1.007 41 F HN -0.223 nan 8.300 nan 0.000 0.536 42 S N 0.378 116.141 115.700 0.104 0.000 3.550 42 S HA -0.121 4.349 4.470 0.000 0.000 0.372 42 S C -0.095 174.535 174.600 0.051 0.000 0.966 42 S CA 0.279 58.504 58.200 0.042 0.000 1.229 42 S CB -1.817 61.392 63.200 0.015 0.000 0.917 42 S HN 0.110 nan 8.310 nan 0.000 0.496 43 V N 0.153 120.103 119.914 0.060 0.000 3.102 43 V HA 0.482 4.602 4.120 0.000 0.000 0.312 43 V C -0.096 176.005 176.094 0.012 0.000 1.135 43 V CA -1.174 61.143 62.300 0.029 0.000 1.022 43 V CB 2.115 33.951 31.823 0.021 0.000 1.056 43 V HN 0.269 nan 8.190 nan 0.000 0.436 44 D N 0.931 121.329 120.400 -0.004 0.000 2.302 44 D HA 0.249 4.889 4.640 0.000 0.000 0.248 44 D C 1.191 177.486 176.300 -0.010 0.000 1.094 44 D CA -0.202 53.794 54.000 -0.006 0.000 0.897 44 D CB 1.106 41.900 40.800 -0.010 0.000 1.200 44 D HN 0.615 nan 8.370 nan 0.000 0.429 45 E N 1.145 121.343 120.200 -0.004 0.000 2.160 45 E HA -0.227 4.123 4.350 0.000 0.000 0.195 45 E C 0.621 177.214 176.600 -0.012 0.000 0.991 45 E CA 1.154 57.552 56.400 -0.003 0.000 0.810 45 E CB -0.070 29.633 29.700 0.004 0.000 0.742 45 E HN 0.494 nan 8.360 nan 0.000 0.466 46 D N 1.253 121.645 120.400 -0.013 0.000 2.182 46 D HA -0.136 4.504 4.640 0.000 0.000 0.201 46 D C 1.762 178.045 176.300 -0.027 0.000 0.986 46 D CA 1.483 55.473 54.000 -0.016 0.000 0.847 46 D CB -0.061 40.732 40.800 -0.013 0.000 0.942 46 D HN 0.260 nan 8.370 nan 0.000 0.467 47 A N 0.207 123.006 122.820 -0.036 0.000 2.169 47 A HA 0.134 4.454 4.320 0.000 0.000 0.212 47 A C 0.819 178.352 177.584 -0.084 0.000 1.153 47 A CA -0.014 51.988 52.037 -0.058 0.000 0.756 47 A CB 0.220 19.183 19.000 -0.061 0.000 0.813 47 A HN 0.059 nan 8.150 nan 0.000 0.471 48 V N 1.535 121.406 119.914 -0.070 0.000 2.488 48 V HA 0.228 4.348 4.120 0.000 0.000 0.277 48 V C 0.535 176.584 176.094 -0.075 0.000 1.046 48 V CA -0.378 61.867 62.300 -0.092 0.000 0.986 48 V CB 0.878 32.658 31.823 -0.072 0.000 0.989 48 V HN 0.495 nan 8.190 nan 0.000 0.475 49 R N 5.955 126.400 120.500 -0.091 0.000 2.288 49 R HA 0.499 4.839 4.340 0.000 0.000 0.326 49 R C -1.283 174.983 176.300 -0.056 0.000 0.959 49 R CA -0.640 55.423 56.100 -0.062 0.000 0.834 49 R CB 0.806 31.072 30.300 -0.057 0.000 1.157 49 R HN 0.697 nan 8.270 nan 0.000 0.470 50 L N 3.816 125.018 121.223 -0.036 0.000 2.276 50 L HA 0.247 4.587 4.340 0.000 0.000 0.286 50 L C 0.197 177.056 176.870 -0.018 0.000 1.061 50 L CA -0.658 54.166 54.840 -0.027 0.000 0.807 50 L CB 1.243 43.297 42.059 -0.009 0.000 1.177 50 L HN 0.621 nan 8.230 nan 0.000 0.429 51 D N 4.539 124.929 120.400 -0.016 0.000 2.389 51 D HA 0.125 4.765 4.640 0.000 0.000 0.247 51 D C -1.611 174.686 176.300 -0.006 0.000 1.128 51 D CA -1.320 52.674 54.000 -0.010 0.000 0.884 51 D CB 1.442 42.239 40.800 -0.006 0.000 1.194 51 D HN 0.231 nan 8.370 nan 0.000 0.441 52 P HA -0.244 nan 4.420 nan 0.000 0.219 52 P C 1.092 178.391 177.300 -0.002 0.000 1.145 52 P CA 1.414 64.504 63.100 -0.016 0.000 0.813 52 P CB -0.003 31.682 31.700 -0.026 0.000 0.771 53 S N -1.019 114.683 115.700 0.003 0.000 2.359 53 S HA -0.196 4.274 4.470 0.000 0.000 0.224 53 S C 1.916 176.530 174.600 0.024 0.000 1.035 53 S CA 1.294 59.501 58.200 0.011 0.000 1.018 53 S CB -1.638 61.567 63.200 0.008 0.000 0.876 53 S HN 0.115 nan 8.310 nan 0.000 0.448 54 I N 2.563 123.146 120.570 0.022 0.000 2.226 54 I HA -0.193 3.977 4.170 0.000 0.000 0.245 54 I C 2.827 178.989 176.117 0.074 0.000 1.100 54 I CA 1.640 62.961 61.300 0.034 0.000 1.374 54 I CB -0.677 37.335 38.000 0.020 0.000 1.057 54 I HN 0.368 nan 8.210 nan 0.000 0.413 55 N N 1.241 119.985 118.700 0.074 0.000 2.043 55 N HA -0.229 4.511 4.740 0.000 0.000 0.193 55 N C 1.752 177.366 175.510 0.175 0.000 1.037 55 N CA 1.775 54.901 53.050 0.127 0.000 0.851 55 N CB -0.088 38.406 38.487 0.012 0.000 1.027 55 N HN 0.300 nan 8.380 nan 0.000 0.422 56 E N -0.365 119.882 120.200 0.079 0.000 2.110 56 E HA -0.153 4.197 4.350 0.000 0.000 0.193 56 E C 1.913 178.586 176.600 0.122 0.000 0.988 56 E CA 0.990 57.442 56.400 0.087 0.000 0.804 56 E CB -0.208 29.512 29.700 0.034 0.000 0.745 56 E HN 0.521 nan 8.360 nan 0.000 0.458 57 A N 1.730 124.606 122.820 0.094 0.000 1.845 57 A HA -0.122 4.198 4.320 0.000 0.000 0.215 57 A C 2.461 180.096 177.584 0.086 0.000 1.195 57 A CA 1.754 53.833 52.037 0.071 0.000 0.616 57 A CB -0.849 18.177 19.000 0.043 0.000 0.832 57 A HN 0.295 nan 8.150 nan 0.000 0.443 58 A N -1.753 121.132 122.820 0.109 0.000 1.917 58 A HA -0.188 4.132 4.320 0.000 0.000 0.219 58 A C 1.790 179.390 177.584 0.026 0.000 1.182 58 A CA 1.563 53.635 52.037 0.059 0.000 0.633 58 A CB -0.856 18.188 19.000 0.075 0.000 0.819 58 A HN 0.746 nan 8.150 nan 0.000 0.448 59 W N -0.535 120.758 121.300 -0.012 0.000 3.256 59 W HA 0.429 5.089 4.660 0.000 0.000 0.269 59 W C 2.254 178.769 176.519 -0.006 0.000 1.310 59 W CA -0.081 57.259 57.345 -0.009 0.000 1.673 59 W CB -0.277 29.177 29.460 -0.009 0.000 1.115 59 W HN 0.424 nan 8.180 nan 0.000 0.686 60 A N 1.126 124.046 122.820 0.166 0.000 1.915 60 A HA -0.249 4.071 4.320 0.000 0.000 0.220 60 A C 1.869 179.497 177.584 0.074 0.000 1.198 60 A CA 1.647 53.745 52.037 0.101 0.000 0.647 60 A CB -0.488 18.547 19.000 0.059 0.000 0.825 60 A HN 0.357 nan 8.150 nan 0.000 0.456 61 R N -1.022 119.503 120.500 0.041 0.000 2.586 61 R HA 0.413 4.753 4.340 0.000 0.000 0.306 61 R C 0.574 176.885 176.300 0.019 0.000 1.079 61 R CA 0.366 56.480 56.100 0.023 0.000 1.083 61 R CB -0.101 30.198 30.300 -0.001 0.000 1.306 61 R HN 0.779 nan 8.270 nan 0.000 0.567 62 G N 0.823 109.658 108.800 0.057 0.000 2.655 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.680 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.680 62 G C -0.160 174.696 174.900 -0.074 0.000 1.302 62 G CA -0.435 44.699 45.100 0.057 0.000 0.872 62 G HN 0.303 nan 8.290 nan 0.000 0.540 63 R N -0.151 120.286 120.500 -0.105 0.000 2.193 63 R HA 0.283 4.623 4.340 0.000 0.000 0.213 63 R C 2.533 178.640 176.300 -0.321 0.000 1.055 63 R CA 2.040 57.897 56.100 -0.405 0.000 0.995 63 R CB -0.297 29.869 30.300 -0.223 0.000 0.893 63 R HN 0.966 nan 8.270 nan 0.000 0.459 64 A N -0.183 122.544 122.820 -0.154 0.000 2.252 64 A HA 0.156 4.476 4.320 0.000 0.000 0.213 64 A C 0.133 177.658 177.584 -0.099 0.000 1.188 64 A CA -0.150 51.822 52.037 -0.109 0.000 0.863 64 A CB 0.381 19.364 19.000 -0.029 0.000 0.893 64 A HN 0.188 nan 8.150 nan 0.000 0.495 65 N N 1.304 119.945 118.700 -0.099 0.000 3.170 65 N HA 0.126 4.866 4.740 0.000 0.000 0.305 65 N C -0.797 174.660 175.510 -0.089 0.000 1.499 65 N CA 0.152 53.158 53.050 -0.073 0.000 1.110 65 N CB 0.656 39.119 38.487 -0.040 0.000 1.390 65 N HN 0.071 nan 8.380 nan 0.000 0.508 66 T N 2.647 117.128 114.554 -0.120 0.000 2.907 66 T HA 0.242 4.592 4.350 0.000 0.000 0.298 66 T C -1.807 172.848 174.700 -0.075 0.000 1.017 66 T CA -0.745 61.282 62.100 -0.121 0.000 1.118 66 T CB 1.039 69.810 68.868 -0.163 0.000 0.948 66 T HN 0.259 nan 8.240 nan 0.000 0.531 67 P HA 0.171 nan 4.420 nan 0.000 0.274 67 P C 0.566 177.840 177.300 -0.044 0.000 1.246 67 P CA -0.411 62.664 63.100 -0.041 0.000 0.795 67 P CB 0.723 32.405 31.700 -0.031 0.000 1.006 68 S N -0.041 115.638 115.700 -0.035 0.000 2.489 68 S HA 0.038 4.508 4.470 0.000 0.000 0.228 68 S C 0.620 175.197 174.600 -0.037 0.000 0.995 68 S CA 0.495 58.674 58.200 -0.034 0.000 0.934 68 S CB -0.273 62.912 63.200 -0.025 0.000 0.771 68 S HN 0.484 nan 8.310 nan 0.000 0.522 69 K N -0.288 120.089 120.400 -0.038 0.000 2.430 69 K HA 0.748 5.068 4.320 0.000 0.000 0.268 69 K C -1.629 174.944 176.600 -0.046 0.000 1.043 69 K CA -0.878 55.381 56.287 -0.047 0.000 0.899 69 K CB 2.067 34.543 32.500 -0.040 0.000 1.472 69 K HN 0.150 nan 8.250 nan 0.000 0.451 70 I N 0.726 121.263 120.570 -0.055 0.000 2.735 70 I HA 0.186 4.356 4.170 0.000 0.000 0.287 70 I C -1.612 174.476 176.117 -0.048 0.000 1.452 70 I CA -0.459 60.815 61.300 -0.043 0.000 1.061 70 I CB 1.528 39.505 38.000 -0.039 0.000 1.383 70 I HN 0.492 nan 8.210 nan 0.000 0.425 71 R N 5.504 125.987 120.500 -0.029 0.000 2.340 71 R HA 0.649 4.989 4.340 0.000 0.000 0.300 71 R C -1.112 175.179 176.300 -0.015 0.000 1.069 71 R CA -0.451 55.636 56.100 -0.022 0.000 0.984 71 R CB 1.859 32.153 30.300 -0.010 0.000 1.003 71 R HN 0.361 nan 8.270 nan 0.000 0.459 72 V N 3.657 123.564 119.914 -0.011 0.000 2.760 72 V HA 0.357 4.477 4.120 0.000 0.000 0.309 72 V C -0.827 175.275 176.094 0.014 0.000 1.077 72 V CA -0.924 61.372 62.300 -0.006 0.000 0.910 72 V CB 2.156 33.965 31.823 -0.023 0.000 1.008 72 V HN 0.695 nan 8.190 nan 0.000 0.424 73 R N 4.415 124.921 120.500 0.010 0.000 2.229 73 R HA 0.794 5.134 4.340 0.000 0.000 0.332 73 R C -0.561 175.736 176.300 -0.005 0.000 0.989 73 R CA -0.047 56.070 56.100 0.028 0.000 0.842 73 R CB 1.209 31.527 30.300 0.030 0.000 1.119 73 R HN 0.845 nan 8.270 nan 0.000 0.456 74 A N 3.100 125.915 122.820 -0.007 0.000 2.374 74 A HA 0.818 5.138 4.320 0.000 0.000 0.317 74 A C -1.219 176.342 177.584 -0.038 0.000 1.094 74 A CA -0.652 51.283 52.037 -0.170 0.000 0.765 74 A CB 1.822 20.447 19.000 -0.624 0.000 1.268 74 A HN 0.807 nan 8.150 nan 0.000 0.438 75 A N 1.509 124.298 122.820 -0.051 0.000 2.365 75 A HA 0.805 5.125 4.320 0.000 0.000 0.318 75 A C -0.189 177.413 177.584 0.029 0.000 1.091 75 A CA -0.675 51.438 52.037 0.126 0.000 0.763 75 A CB 1.020 20.176 19.000 0.260 0.000 1.248 75 A HN 0.972 nan 8.150 nan 0.000 0.442 76 R N 1.567 122.176 120.500 0.182 0.000 2.534 76 R HA 0.765 5.105 4.340 0.000 0.000 0.301 76 R C -1.212 175.191 176.300 0.172 0.000 0.961 76 R CA -0.348 55.790 56.100 0.063 0.000 0.871 76 R CB 0.802 31.257 30.300 0.259 0.000 1.170 76 R HN 1.110 nan 8.270 nan 0.000 0.446 77 F N 0.024 120.006 119.950 0.053 0.000 3.410 77 F HA 0.480 5.007 4.527 0.000 0.000 0.328 77 F C -1.058 174.758 175.800 0.027 0.000 1.099 77 F CA -0.771 57.252 58.000 0.039 0.000 0.841 77 F CB 0.316 39.334 39.000 0.031 0.000 1.527 77 F HN 0.810 nan 8.300 nan 0.000 0.478 78 E N -0.254 120.226 120.200 0.466 0.000 8.509 78 E HA -0.146 4.204 4.350 0.000 0.000 0.546 78 E C -0.316 176.363 176.600 0.130 0.000 1.431 78 E CA 0.821 57.393 56.400 0.287 0.000 2.652 78 E CB -0.427 29.419 29.700 0.245 0.000 0.972 78 E HN 0.930 nan 8.360 nan 0.000 0.264 79 E N 0.888 121.144 120.200 0.093 0.000 2.494 79 E HA 0.036 4.386 4.350 0.000 0.000 0.193 79 E C 1.065 177.687 176.600 0.037 0.000 1.074 79 E CA 1.356 57.790 56.400 0.057 0.000 0.867 79 E CB 0.252 29.980 29.700 0.047 0.000 0.924 79 E HN 0.472 nan 8.360 nan 0.000 0.502 80 E N 0.428 120.645 120.200 0.029 0.000 2.555 80 E HA 0.175 4.525 4.350 0.000 0.000 0.209 80 E C -0.102 176.499 176.600 0.001 0.000 0.847 80 E CA 0.481 56.888 56.400 0.011 0.000 1.438 80 E CB 0.580 30.282 29.700 0.002 0.000 1.420 80 E HN 0.197 nan 8.360 nan 0.000 0.755 81 G N 2.570 111.366 108.800 -0.008 0.000 3.383 81 G HA2 -0.127 3.833 3.960 0.000 0.000 0.685 81 G HA3 -0.127 3.833 3.960 0.000 0.000 0.685 81 G C -0.657 174.193 174.900 -0.083 0.000 1.104 81 G CA 0.130 45.214 45.100 -0.028 0.000 0.957 81 G HN 0.341 nan 8.290 nan 0.000 0.461 82 E N 0.771 120.859 120.200 -0.186 0.000 2.458 82 E HA 0.889 5.239 4.350 0.000 0.000 0.278 82 E C -0.246 176.131 176.600 -0.371 0.000 1.004 82 E CA -0.942 55.309 56.400 -0.248 0.000 0.823 82 E CB 1.874 31.412 29.700 -0.270 0.000 1.396 82 E HN 1.897 nan 8.360 nan 0.000 0.463 83 A N 1.220 123.841 122.820 -0.332 0.000 2.455 83 A HA 0.664 4.984 4.320 0.000 0.000 0.300 83 A C -1.172 176.232 177.584 -0.299 0.000 1.040 83 A CA -0.746 51.072 52.037 -0.365 0.000 0.697 83 A CB 0.937 19.713 19.000 -0.373 0.000 1.265 83 A HN 0.555 nan 8.150 nan 0.000 0.407 84 I N 2.662 123.079 120.570 -0.254 0.000 2.433 84 I HA 0.563 4.733 4.170 0.000 0.000 0.292 84 I C -0.740 175.311 176.117 -0.111 0.000 1.001 84 I CA -0.849 60.375 61.300 -0.127 0.000 1.119 84 I CB 1.914 39.903 38.000 -0.018 0.000 1.289 84 I HN 0.404 nan 8.210 nan 0.000 0.438 85 V N 5.074 124.929 119.914 -0.098 0.000 3.102 85 V HA 0.639 4.759 4.120 0.000 0.000 0.312 85 V C -0.582 175.487 176.094 -0.041 0.000 1.135 85 V CA -0.642 61.605 62.300 -0.087 0.000 1.022 85 V CB 2.294 34.041 31.823 -0.127 0.000 1.056 85 V HN 0.928 nan 8.190 nan 0.000 0.436 86 E N 1.088 121.272 120.200 -0.026 0.000 2.447 86 E HA 0.782 5.132 4.350 0.000 0.000 0.279 86 E C -0.700 175.898 176.600 -0.004 0.000 1.053 86 E CA -1.007 55.387 56.400 -0.009 0.000 0.840 86 E CB 1.865 31.565 29.700 -0.000 0.000 1.409 86 E HN 0.950 nan 8.360 nan 0.000 0.461 87 A N 0.695 123.516 122.820 0.002 0.000 2.448 87 A HA 0.273 4.593 4.320 0.000 0.000 0.239 87 A C -0.164 177.424 177.584 0.006 0.000 1.080 87 A CA 0.168 52.208 52.037 0.004 0.000 0.779 87 A CB 0.087 19.092 19.000 0.008 0.000 1.026 87 A HN 0.588 nan 8.150 nan 0.000 0.499 88 E N 0.000 120.203 120.200 0.006 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 29.706 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440