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 1vq6_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 56.537 56.400 0.228 0.000 0.976 7 E CB 0.000 29.800 29.700 0.166 0.000 0.812 8 R N 1.505 122.140 120.500 0.226 0.000 2.712 8 R HA 0.575 4.915 4.340 0.000 0.000 0.272 8 R C -1.883 174.520 176.300 0.171 0.000 1.032 8 R CA -0.867 55.324 56.100 0.152 0.000 0.874 8 R CB 1.238 31.590 30.300 0.086 0.000 1.256 8 R HN 0.176 nan 8.270 nan 0.000 0.468 9 V N 2.198 122.176 119.914 0.106 0.000 2.383 9 V HA 0.459 4.579 4.120 0.000 0.000 0.275 9 V C -0.353 175.792 176.094 0.084 0.000 1.036 9 V CA -0.433 61.920 62.300 0.089 0.000 0.889 9 V CB 1.425 33.280 31.823 0.054 0.000 0.985 9 V HN 0.514 nan 8.190 nan 0.000 0.459 10 V N 3.585 123.559 119.914 0.100 0.000 2.864 10 V HA 0.507 4.627 4.120 0.000 0.000 0.314 10 V C 0.078 176.195 176.094 0.038 0.000 1.073 10 V CA -0.613 61.737 62.300 0.083 0.000 0.956 10 V CB 2.636 34.559 31.823 0.167 0.000 1.023 10 V HN 0.827 nan 8.190 nan 0.000 0.435 11 T N 5.242 119.801 114.554 0.007 0.000 2.801 11 T HA 0.500 4.850 4.350 0.000 0.000 0.306 11 T C -0.254 174.382 174.700 -0.107 0.000 1.020 11 T CA -0.176 61.904 62.100 -0.033 0.000 0.948 11 T CB 0.073 68.927 68.868 -0.023 0.000 0.962 11 T HN 0.298 nan 8.240 nan 0.000 0.465 12 I N 6.748 127.216 120.570 -0.170 0.000 2.325 12 I HA 0.298 4.468 4.170 0.000 0.000 0.291 12 I C -2.105 173.881 176.117 -0.218 0.000 1.019 12 I CA -3.406 57.681 61.300 -0.356 0.000 1.302 12 I CB 0.700 38.508 38.000 -0.319 0.000 1.401 12 I HN 0.287 nan 8.210 nan 0.000 0.485 13 P HA 0.297 nan 4.420 nan 0.000 0.293 13 P C -0.261 176.987 177.300 -0.085 0.000 1.300 13 P CA -0.343 62.699 63.100 -0.097 0.000 0.792 13 P CB 1.440 33.111 31.700 -0.048 0.000 0.925 14 L N 4.066 125.250 121.223 -0.065 0.000 3.062 14 L HA 0.290 4.630 4.340 0.000 0.000 0.255 14 L C 2.209 179.054 176.870 -0.042 0.000 1.274 14 L CA -0.308 54.498 54.840 -0.056 0.000 1.047 14 L CB -0.347 41.675 42.059 -0.062 0.000 1.402 14 L HN 0.333 nan 8.230 nan 0.000 0.550 15 R N -1.579 118.902 120.500 -0.031 0.000 2.148 15 R HA -0.088 4.252 4.340 0.000 0.000 0.227 15 R C 0.640 176.929 176.300 -0.020 0.000 1.103 15 R CA 1.174 57.260 56.100 -0.023 0.000 0.983 15 R CB -0.238 30.053 30.300 -0.014 0.000 0.874 15 R HN 0.125 nan 8.270 nan 0.000 0.451 16 D N 1.163 121.554 120.400 -0.015 0.000 2.378 16 D HA 0.045 4.686 4.640 0.000 0.000 0.227 16 D C 1.380 177.667 176.300 -0.021 0.000 1.012 16 D CA 0.955 54.948 54.000 -0.011 0.000 0.905 16 D CB 0.386 41.187 40.800 0.002 0.000 0.895 16 D HN 0.469 nan 8.370 nan 0.000 0.532 17 A N 0.198 122.998 122.820 -0.034 0.000 2.167 17 A HA -0.047 4.273 4.320 0.000 0.000 0.214 17 A C 1.956 179.509 177.584 -0.050 0.000 1.151 17 A CA 0.302 52.309 52.037 -0.050 0.000 0.735 17 A CB -0.138 18.820 19.000 -0.070 0.000 0.802 17 A HN 0.092 nan 8.150 nan 0.000 0.467 18 R N -0.413 120.064 120.500 -0.038 0.000 2.280 18 R HA 0.075 4.415 4.340 0.000 0.000 0.207 18 R C 1.997 178.283 176.300 -0.023 0.000 1.043 18 R CA 0.756 56.838 56.100 -0.032 0.000 1.006 18 R CB -0.220 30.066 30.300 -0.024 0.000 0.885 18 R HN 0.461 nan 8.270 nan 0.000 0.467 19 A N 1.046 123.853 122.820 -0.021 0.000 2.067 19 A HA -0.071 4.249 4.320 0.000 0.000 0.217 19 A C 0.828 178.402 177.584 -0.017 0.000 1.156 19 A CA 0.363 52.391 52.037 -0.014 0.000 0.683 19 A CB 0.040 19.034 19.000 -0.011 0.000 0.808 19 A HN 0.161 nan 8.150 nan 0.000 0.455 20 E N 1.000 121.182 120.200 -0.030 0.000 2.277 20 E HA 0.372 4.722 4.350 0.000 0.000 0.274 20 E C -2.579 173.998 176.600 -0.040 0.000 1.022 20 E CA -2.758 53.618 56.400 -0.040 0.000 0.853 20 E CB 0.709 30.371 29.700 -0.065 0.000 1.086 20 E HN 0.080 nan 8.360 nan 0.000 0.397 21 P HA -0.089 nan 4.420 nan 0.000 0.260 21 P C -0.091 177.204 177.300 -0.008 0.000 1.172 21 P CA 0.171 63.289 63.100 0.031 0.000 0.760 21 P CB 0.544 32.318 31.700 0.122 0.000 0.773 22 N N 2.620 121.349 118.700 0.049 0.000 2.096 22 N HA -0.217 4.523 4.740 0.000 0.000 0.195 22 N C 1.585 177.099 175.510 0.007 0.000 1.017 22 N CA 1.553 54.613 53.050 0.017 0.000 0.870 22 N CB -0.845 37.661 38.487 0.032 0.000 1.024 22 N HN 0.679 nan 8.380 nan 0.000 0.434 23 H N -0.044 118.996 119.070 -0.049 0.000 2.567 23 H HA 0.124 4.680 4.556 0.000 0.000 0.276 23 H C 0.119 175.404 175.328 -0.071 0.000 1.016 23 H CA 0.667 56.684 56.048 -0.050 0.000 1.186 23 H CB -0.113 29.635 29.762 -0.024 0.000 1.351 23 H HN 0.201 nan 8.280 nan 0.000 0.605 24 K N 0.534 120.665 120.400 -0.448 0.000 2.619 24 K HA 0.257 4.577 4.320 0.000 0.000 0.201 24 K C 1.452 177.876 176.600 -0.293 0.000 1.090 24 K CA -0.319 55.722 56.287 -0.411 0.000 1.063 24 K CB 0.974 33.178 32.500 -0.494 0.000 0.810 24 K HN 0.041 nan 8.250 nan 0.000 0.506 25 R N 1.007 121.350 120.500 -0.261 0.000 2.080 25 R HA -0.131 4.209 4.340 0.000 0.000 0.236 25 R C 2.278 178.393 176.300 -0.309 0.000 1.137 25 R CA 1.739 57.701 56.100 -0.230 0.000 0.943 25 R CB -0.464 29.723 30.300 -0.189 0.000 0.846 25 R HN 0.224 nan 8.270 nan 0.000 0.431 26 A N 2.129 124.641 122.820 -0.514 0.000 1.881 26 A HA -0.309 4.011 4.320 0.000 0.000 0.219 26 A C 1.632 178.944 177.584 -0.453 0.000 1.215 26 A CA 2.443 54.000 52.037 -0.801 0.000 0.648 26 A CB -0.858 16.990 19.000 -1.920 0.000 0.832 26 A HN 0.311 nan 8.150 nan 0.000 0.455 27 D N -0.648 119.571 120.400 -0.301 0.000 2.116 27 D HA -0.167 4.473 4.640 0.000 0.000 0.193 27 D C 1.882 178.163 176.300 -0.032 0.000 0.998 27 D CA 1.816 55.807 54.000 -0.016 0.000 0.836 27 D CB -0.310 40.500 40.800 0.017 0.000 0.951 27 D HN 0.444 nan 8.370 nan 0.000 0.449 28 K N 0.876 121.225 120.400 -0.085 0.000 2.057 28 K HA -0.003 4.317 4.320 0.000 0.000 0.207 28 K C 1.841 178.413 176.600 -0.048 0.000 1.049 28 K CA 1.411 57.663 56.287 -0.058 0.000 0.931 28 K CB -0.658 31.798 32.500 -0.073 0.000 0.714 28 K HN 0.078 nan 8.250 nan 0.000 0.440 29 A N 0.432 123.204 122.820 -0.080 0.000 1.851 29 A HA -0.202 4.118 4.320 0.000 0.000 0.216 29 A C 2.176 179.748 177.584 -0.020 0.000 1.195 29 A CA 2.208 54.206 52.037 -0.064 0.000 0.622 29 A CB -0.705 18.233 19.000 -0.105 0.000 0.831 29 A HN 0.408 nan 8.150 nan 0.000 0.444 30 M N -0.341 119.262 119.600 0.005 0.000 2.337 30 M HA -0.099 4.381 4.480 0.000 0.000 0.261 30 M C 1.549 177.877 176.300 0.046 0.000 1.067 30 M CA 1.313 56.651 55.300 0.063 0.000 1.074 30 M CB -0.637 32.057 32.600 0.157 0.000 1.395 30 M HN 0.492 nan 8.290 nan 0.000 0.431 31 I N -2.147 118.440 120.570 0.028 0.000 2.628 31 I HA -0.183 3.987 4.170 0.000 0.000 0.255 31 I C 1.890 178.024 176.117 0.029 0.000 1.119 31 I CA 0.387 61.703 61.300 0.027 0.000 1.448 31 I CB -0.306 37.705 38.000 0.018 0.000 1.133 31 I HN 0.158 nan 8.210 nan 0.000 0.438 32 L N 0.860 122.095 121.223 0.021 0.000 2.081 32 L HA -0.252 4.088 4.340 0.000 0.000 0.212 32 L C 2.538 179.444 176.870 0.060 0.000 1.080 32 L CA 1.654 56.514 54.840 0.033 0.000 0.754 32 L CB -0.470 41.593 42.059 0.006 0.000 0.893 32 L HN 0.252 nan 8.230 nan 0.000 0.433 33 I N -0.551 120.041 120.570 0.037 0.000 2.113 33 I HA -0.341 3.829 4.170 0.000 0.000 0.238 33 I C 2.855 179.023 176.117 0.085 0.000 1.070 33 I CA 1.381 62.709 61.300 0.047 0.000 1.332 33 I CB -0.420 37.592 38.000 0.020 0.000 1.044 33 I HN 0.254 nan 8.210 nan 0.000 0.402 34 R N 1.221 121.752 120.500 0.052 0.000 2.117 34 R HA -0.217 4.123 4.340 0.000 0.000 0.243 34 R C 2.067 178.402 176.300 0.058 0.000 1.143 34 R CA 1.850 57.972 56.100 0.037 0.000 0.968 34 R CB -0.169 30.143 30.300 0.020 0.000 0.863 34 R HN 0.458 nan 8.270 nan 0.000 0.444 35 E N -0.957 119.288 120.200 0.075 0.000 2.106 35 E HA -0.220 4.130 4.350 0.000 0.000 0.192 35 E C 1.974 178.643 176.600 0.117 0.000 0.984 35 E CA 0.882 57.327 56.400 0.074 0.000 0.806 35 E CB -0.266 29.472 29.700 0.064 0.000 0.750 35 E HN 0.523 nan 8.360 nan 0.000 0.458 36 H N 1.237 120.354 119.070 0.079 0.000 2.299 36 H HA -0.043 4.513 4.556 0.000 0.000 0.302 36 H C 2.256 177.737 175.328 0.256 0.000 1.078 36 H CA 1.153 57.307 56.048 0.178 0.000 1.323 36 H CB 0.055 29.927 29.762 0.185 0.000 1.381 36 H HN 0.100 nan 8.280 nan 0.000 0.498 37 L N 0.330 121.721 121.223 0.280 0.000 2.042 37 L HA -0.173 4.167 4.340 0.000 0.000 0.210 37 L C 3.112 180.084 176.870 0.170 0.000 1.076 37 L CA 1.093 56.043 54.840 0.184 0.000 0.749 37 L CB -0.616 41.405 42.059 -0.062 0.000 0.893 37 L HN 0.266 nan 8.230 nan 0.000 0.432 38 A N 0.108 122.975 122.820 0.079 0.000 1.933 38 A HA -0.250 4.070 4.320 0.000 0.000 0.218 38 A C 2.439 180.047 177.584 0.040 0.000 1.175 38 A CA 2.047 54.113 52.037 0.049 0.000 0.628 38 A CB -0.424 18.586 19.000 0.016 0.000 0.814 38 A HN 0.381 nan 8.150 nan 0.000 0.444 39 K N -1.424 118.963 120.400 -0.023 0.000 2.031 39 K HA -0.159 4.161 4.320 0.000 0.000 0.205 39 K C 1.897 178.376 176.600 -0.202 0.000 1.049 39 K CA 1.294 57.487 56.287 -0.157 0.000 0.939 39 K CB -0.321 31.999 32.500 -0.300 0.000 0.717 39 K HN 0.603 nan 8.250 nan 0.000 0.438 40 H N -1.153 117.898 119.070 -0.032 0.000 2.462 40 H HA -0.046 4.510 4.556 0.000 0.000 0.292 40 H C 1.007 176.281 175.328 -0.090 0.000 1.049 40 H CA 1.017 57.020 56.048 -0.075 0.000 1.334 40 H CB 0.201 29.891 29.762 -0.120 0.000 1.404 40 H HN 0.207 nan 8.280 nan 0.000 0.544 41 F N 0.294 120.263 119.950 0.032 0.000 2.664 41 F HA 0.161 4.688 4.527 0.000 0.000 0.303 41 F C 0.794 176.587 175.800 -0.012 0.000 1.092 41 F CA -0.153 57.856 58.000 0.014 0.000 1.305 41 F CB 0.379 39.385 39.000 0.010 0.000 1.054 41 F HN -0.238 nan 8.300 nan 0.000 0.565 42 S N 0.537 116.301 115.700 0.106 0.000 3.697 42 S HA -0.093 4.377 4.470 0.000 0.000 0.388 42 S C -0.176 174.453 174.600 0.050 0.000 0.941 42 S CA 0.304 58.530 58.200 0.043 0.000 1.247 42 S CB -1.801 61.408 63.200 0.016 0.000 0.904 42 S HN 0.095 nan 8.310 nan 0.000 0.518 43 V N -0.142 119.801 119.914 0.049 0.000 3.156 43 V HA 0.575 4.695 4.120 0.000 0.000 0.310 43 V C -0.281 175.815 176.094 0.003 0.000 1.234 43 V CA -1.203 61.109 62.300 0.020 0.000 1.065 43 V CB 1.813 33.642 31.823 0.010 0.000 1.088 43 V HN 0.302 nan 8.190 nan 0.000 0.451 44 D N 0.228 120.622 120.400 -0.010 0.000 2.193 44 D HA 0.328 4.968 4.640 0.000 0.000 0.249 44 D C 0.966 177.256 176.300 -0.017 0.000 1.034 44 D CA -0.382 53.611 54.000 -0.012 0.000 0.902 44 D CB 1.722 42.514 40.800 -0.013 0.000 1.182 44 D HN 0.625 nan 8.370 nan 0.000 0.436 45 E N 0.748 120.942 120.200 -0.011 0.000 2.118 45 E HA -0.199 4.151 4.350 0.000 0.000 0.195 45 E C 1.070 177.659 176.600 -0.017 0.000 0.992 45 E CA 1.040 57.434 56.400 -0.010 0.000 0.804 45 E CB 0.044 29.743 29.700 -0.002 0.000 0.741 45 E HN 0.523 nan 8.360 nan 0.000 0.458 46 D N 0.870 121.260 120.400 -0.016 0.000 2.310 46 D HA -0.087 4.553 4.640 0.000 0.000 0.212 46 D C 1.547 177.829 176.300 -0.030 0.000 0.965 46 D CA 0.941 54.929 54.000 -0.019 0.000 0.879 46 D CB 0.019 40.810 40.800 -0.014 0.000 0.921 46 D HN 0.154 nan 8.370 nan 0.000 0.510 47 A N 0.564 123.361 122.820 -0.037 0.000 2.238 47 A HA 0.263 4.583 4.320 0.000 0.000 0.210 47 A C 0.928 178.462 177.584 -0.084 0.000 1.179 47 A CA -0.228 51.775 52.037 -0.057 0.000 0.827 47 A CB 0.292 19.259 19.000 -0.054 0.000 0.856 47 A HN 0.111 nan 8.150 nan 0.000 0.488 48 V N 1.497 121.367 119.914 -0.073 0.000 2.406 48 V HA 0.351 4.471 4.120 0.000 0.000 0.272 48 V C 0.277 176.323 176.094 -0.081 0.000 1.043 48 V CA -0.503 61.739 62.300 -0.097 0.000 0.915 48 V CB 0.838 32.613 31.823 -0.080 0.000 0.988 48 V HN 0.619 nan 8.190 nan 0.000 0.466 49 R N 6.027 126.468 120.500 -0.098 0.000 2.338 49 R HA 0.636 4.976 4.340 0.000 0.000 0.317 49 R C -1.429 174.833 176.300 -0.064 0.000 0.968 49 R CA -0.415 55.643 56.100 -0.069 0.000 0.849 49 R CB 0.900 31.161 30.300 -0.065 0.000 1.128 49 R HN 0.667 nan 8.270 nan 0.000 0.448 50 L N 3.961 125.160 121.223 -0.040 0.000 2.265 50 L HA 0.317 4.657 4.340 0.000 0.000 0.289 50 L C -0.232 176.626 176.870 -0.019 0.000 1.033 50 L CA -1.020 53.802 54.840 -0.030 0.000 0.814 50 L CB 1.492 43.544 42.059 -0.012 0.000 1.203 50 L HN 0.783 nan 8.230 nan 0.000 0.423 51 D N 5.076 125.465 120.400 -0.017 0.000 2.455 51 D HA 0.050 4.690 4.640 0.000 0.000 0.241 51 D C -1.545 174.752 176.300 -0.006 0.000 1.138 51 D CA -0.992 53.002 54.000 -0.010 0.000 0.877 51 D CB 1.295 42.092 40.800 -0.004 0.000 1.187 51 D HN 0.250 nan 8.370 nan 0.000 0.451 52 P HA -0.248 nan 4.420 nan 0.000 0.219 52 P C 1.142 178.440 177.300 -0.003 0.000 1.145 52 P CA 1.463 64.553 63.100 -0.016 0.000 0.813 52 P CB -0.032 31.652 31.700 -0.027 0.000 0.771 53 S N -0.682 115.019 115.700 0.003 0.000 2.359 53 S HA -0.222 4.248 4.470 0.000 0.000 0.223 53 S C 1.921 176.536 174.600 0.025 0.000 1.039 53 S CA 1.435 59.642 58.200 0.012 0.000 1.042 53 S CB -1.724 61.482 63.200 0.010 0.000 0.915 53 S HN 0.109 nan 8.310 nan 0.000 0.439 54 I N 2.687 123.271 120.570 0.024 0.000 2.208 54 I HA -0.223 3.947 4.170 0.000 0.000 0.245 54 I C 2.826 178.988 176.117 0.075 0.000 1.097 54 I CA 1.736 63.059 61.300 0.037 0.000 1.363 54 I CB -0.739 37.276 38.000 0.025 0.000 1.051 54 I HN 0.392 nan 8.210 nan 0.000 0.413 55 N N 1.216 119.959 118.700 0.073 0.000 2.058 55 N HA -0.227 4.513 4.740 0.000 0.000 0.191 55 N C 1.745 177.363 175.510 0.179 0.000 1.037 55 N CA 1.775 54.899 53.050 0.124 0.000 0.848 55 N CB -0.089 38.403 38.487 0.007 0.000 1.021 55 N HN 0.310 nan 8.380 nan 0.000 0.422 56 E N -0.246 120.002 120.200 0.080 0.000 2.118 56 E HA -0.175 4.175 4.350 0.000 0.000 0.195 56 E C 1.959 178.636 176.600 0.129 0.000 0.992 56 E CA 1.035 57.488 56.400 0.089 0.000 0.804 56 E CB -0.245 29.475 29.700 0.034 0.000 0.741 56 E HN 0.519 nan 8.360 nan 0.000 0.458 57 A N 1.802 124.681 122.820 0.098 0.000 1.851 57 A HA -0.186 4.134 4.320 0.000 0.000 0.216 57 A C 2.478 180.116 177.584 0.091 0.000 1.195 57 A CA 1.975 54.057 52.037 0.075 0.000 0.622 57 A CB -0.950 18.078 19.000 0.048 0.000 0.831 57 A HN 0.308 nan 8.150 nan 0.000 0.444 58 A N -1.950 120.939 122.820 0.116 0.000 1.948 58 A HA -0.180 4.140 4.320 0.000 0.000 0.220 58 A C 1.778 179.375 177.584 0.022 0.000 1.177 58 A CA 1.582 53.655 52.037 0.060 0.000 0.636 58 A CB -0.822 18.222 19.000 0.073 0.000 0.815 58 A HN 0.758 nan 8.150 nan 0.000 0.449 59 W N -0.710 120.583 121.300 -0.012 0.000 3.290 59 W HA 0.456 5.116 4.660 0.000 0.000 0.287 59 W C 2.238 178.753 176.519 -0.007 0.000 1.288 59 W CA -0.157 57.182 57.345 -0.009 0.000 1.725 59 W CB -0.303 29.151 29.460 -0.009 0.000 1.103 59 W HN 0.409 nan 8.180 nan 0.000 0.670 60 A N 1.390 124.312 122.820 0.170 0.000 1.909 60 A HA -0.267 4.053 4.320 0.000 0.000 0.221 60 A C 1.837 179.467 177.584 0.077 0.000 1.223 60 A CA 1.818 53.916 52.037 0.102 0.000 0.658 60 A CB -0.570 18.466 19.000 0.061 0.000 0.831 60 A HN 0.372 nan 8.150 nan 0.000 0.462 61 R N -0.917 119.610 120.500 0.045 0.000 2.702 61 R HA 0.430 4.770 4.340 0.000 0.000 0.314 61 R C 0.575 176.889 176.300 0.023 0.000 1.152 61 R CA 0.364 56.480 56.100 0.027 0.000 1.097 61 R CB -0.161 30.141 30.300 0.004 0.000 1.343 61 R HN 0.833 nan 8.270 nan 0.000 0.575 62 G N 0.887 109.723 108.800 0.059 0.000 2.592 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.684 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.684 62 G C -0.251 174.606 174.900 -0.072 0.000 1.291 62 G CA -0.505 44.628 45.100 0.055 0.000 0.891 62 G HN 0.294 nan 8.290 nan 0.000 0.544 63 R N -0.146 120.289 120.500 -0.109 0.000 2.240 63 R HA 0.335 4.675 4.340 0.000 0.000 0.203 63 R C 2.370 178.472 176.300 -0.331 0.000 1.011 63 R CA 1.922 57.776 56.100 -0.410 0.000 1.007 63 R CB -0.269 29.898 30.300 -0.221 0.000 0.911 63 R HN 0.970 nan 8.270 nan 0.000 0.468 64 A N -0.319 122.402 122.820 -0.166 0.000 2.343 64 A HA 0.191 4.511 4.320 0.000 0.000 0.223 64 A C 0.041 177.562 177.584 -0.104 0.000 1.214 64 A CA -0.237 51.729 52.037 -0.119 0.000 0.900 64 A CB 0.432 19.410 19.000 -0.037 0.000 0.942 64 A HN 0.167 nan 8.150 nan 0.000 0.507 65 N N 1.452 120.090 118.700 -0.104 0.000 3.114 65 N HA 0.149 4.889 4.740 0.000 0.000 0.289 65 N C -0.973 174.483 175.510 -0.091 0.000 1.519 65 N CA 0.152 53.157 53.050 -0.076 0.000 1.026 65 N CB 0.867 39.328 38.487 -0.042 0.000 1.306 65 N HN 0.074 nan 8.380 nan 0.000 0.495 66 T N 2.533 117.014 114.554 -0.121 0.000 2.856 66 T HA 0.284 4.634 4.350 0.000 0.000 0.292 66 T C -1.868 172.787 174.700 -0.076 0.000 0.980 66 T CA -0.885 61.142 62.100 -0.120 0.000 1.091 66 T CB 1.290 70.058 68.868 -0.168 0.000 0.936 66 T HN 0.247 nan 8.240 nan 0.000 0.503 67 P HA 0.103 nan 4.420 nan 0.000 0.269 67 P C 0.709 177.982 177.300 -0.045 0.000 1.215 67 P CA -0.278 62.797 63.100 -0.041 0.000 0.780 67 P CB 0.667 32.350 31.700 -0.029 0.000 0.898 68 S N 0.741 116.419 115.700 -0.037 0.000 2.453 68 S HA -0.005 4.465 4.470 0.000 0.000 0.231 68 S C 0.725 175.300 174.600 -0.041 0.000 1.005 68 S CA 0.658 58.835 58.200 -0.038 0.000 0.949 68 S CB -0.215 62.967 63.200 -0.029 0.000 0.774 68 S HN 0.469 nan 8.310 nan 0.000 0.510 69 K N -0.239 120.138 120.400 -0.040 0.000 2.283 69 K HA 0.773 5.093 4.320 0.000 0.000 0.257 69 K C -1.502 175.072 176.600 -0.044 0.000 1.066 69 K CA -0.949 55.310 56.287 -0.047 0.000 0.891 69 K CB 1.970 34.448 32.500 -0.037 0.000 1.438 69 K HN 0.145 nan 8.250 nan 0.000 0.464 70 I N 0.900 121.442 120.570 -0.047 0.000 2.767 70 I HA 0.120 4.290 4.170 0.000 0.000 0.281 70 I C -1.653 174.446 176.117 -0.031 0.000 1.532 70 I CA -0.365 60.915 61.300 -0.034 0.000 1.103 70 I CB 1.291 39.271 38.000 -0.033 0.000 1.466 70 I HN 0.488 nan 8.210 nan 0.000 0.421 71 R N 5.330 125.822 120.500 -0.014 0.000 2.340 71 R HA 0.650 4.990 4.340 0.000 0.000 0.300 71 R C -1.075 175.228 176.300 0.005 0.000 1.069 71 R CA -0.336 55.762 56.100 -0.003 0.000 0.984 71 R CB 1.777 32.079 30.300 0.003 0.000 1.003 71 R HN 0.350 nan 8.270 nan 0.000 0.459 72 V N 3.819 123.742 119.914 0.016 0.000 2.760 72 V HA 0.334 4.454 4.120 0.000 0.000 0.309 72 V C -0.830 175.288 176.094 0.040 0.000 1.077 72 V CA -0.889 61.422 62.300 0.019 0.000 0.910 72 V CB 2.071 33.899 31.823 0.009 0.000 1.008 72 V HN 0.689 nan 8.190 nan 0.000 0.424 73 R N 4.595 125.113 120.500 0.030 0.000 2.215 73 R HA 0.774 5.114 4.340 0.000 0.000 0.336 73 R C -0.474 175.838 176.300 0.020 0.000 0.996 73 R CA -0.057 56.071 56.100 0.047 0.000 0.847 73 R CB 1.042 31.368 30.300 0.043 0.000 1.127 73 R HN 0.826 nan 8.270 nan 0.000 0.465 74 A N 3.121 125.958 122.820 0.027 0.000 2.337 74 A HA 0.810 5.130 4.320 0.000 0.000 0.329 74 A C -1.098 176.495 177.584 0.015 0.000 1.146 74 A CA -0.637 51.321 52.037 -0.131 0.000 0.800 74 A CB 1.744 20.397 19.000 -0.578 0.000 1.220 74 A HN 0.799 nan 8.150 nan 0.000 0.472 75 A N 1.643 124.452 122.820 -0.018 0.000 2.355 75 A HA 0.787 5.107 4.320 0.000 0.000 0.317 75 A C -0.164 177.451 177.584 0.052 0.000 1.094 75 A CA -0.681 51.446 52.037 0.150 0.000 0.764 75 A CB 0.983 20.134 19.000 0.252 0.000 1.230 75 A HN 0.982 nan 8.150 nan 0.000 0.448 76 R N 1.615 122.240 120.500 0.209 0.000 2.494 76 R HA 0.781 5.121 4.340 0.000 0.000 0.305 76 R C -1.172 175.239 176.300 0.185 0.000 0.959 76 R CA -0.340 55.812 56.100 0.087 0.000 0.864 76 R CB 0.839 31.316 30.300 0.295 0.000 1.159 76 R HN 1.151 nan 8.270 nan 0.000 0.446 77 F N -0.106 119.881 119.950 0.061 0.000 3.708 77 F HA 0.466 4.993 4.527 0.000 0.000 0.323 77 F C -1.186 174.632 175.800 0.029 0.000 1.006 77 F CA -0.725 57.301 58.000 0.043 0.000 0.809 77 F CB 0.268 39.289 39.000 0.035 0.000 1.652 77 F HN 0.830 nan 8.300 nan 0.000 0.461 78 E N -0.185 120.313 120.200 0.497 0.000 8.579 78 E HA -0.124 4.226 4.350 0.000 0.000 0.541 78 E C -0.389 176.295 176.600 0.139 0.000 1.412 78 E CA 0.753 57.337 56.400 0.307 0.000 2.608 78 E CB -0.360 29.495 29.700 0.259 0.000 0.975 78 E HN 0.940 nan 8.360 nan 0.000 0.263 79 E N 1.197 121.457 120.200 0.100 0.000 2.438 79 E HA 0.004 4.354 4.350 0.000 0.000 0.192 79 E C 0.964 177.589 176.600 0.041 0.000 1.110 79 E CA 1.403 57.840 56.400 0.061 0.000 0.893 79 E CB 0.228 29.958 29.700 0.049 0.000 0.990 79 E HN 0.484 nan 8.360 nan 0.000 0.490 80 E N 0.313 120.534 120.200 0.035 0.000 2.614 80 E HA 0.156 4.506 4.350 0.000 0.000 0.201 80 E C -0.083 176.521 176.600 0.006 0.000 0.889 80 E CA 0.543 56.952 56.400 0.015 0.000 1.564 80 E CB 0.510 30.214 29.700 0.006 0.000 1.623 80 E HN 0.205 nan 8.360 nan 0.000 0.898 81 G N 2.594 111.393 108.800 -0.002 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 -0.687 174.168 174.900 -0.074 0.000 1.136 81 G CA 0.107 45.194 45.100 -0.021 0.000 1.011 81 G HN 0.361 nan 8.290 nan 0.000 0.471 82 E N 0.686 120.785 120.200 -0.169 0.000 2.449 82 E HA 0.890 5.240 4.350 0.000 0.000 0.278 82 E C -0.232 176.159 176.600 -0.349 0.000 0.992 82 E CA -0.880 55.382 56.400 -0.231 0.000 0.807 82 E CB 1.742 31.291 29.700 -0.253 0.000 1.350 82 E HN 1.883 nan 8.360 nan 0.000 0.462 83 A N 1.192 123.822 122.820 -0.317 0.000 2.449 83 A HA 0.725 5.045 4.320 0.000 0.000 0.302 83 A C -1.159 176.245 177.584 -0.300 0.000 1.048 83 A CA -0.791 51.031 52.037 -0.358 0.000 0.708 83 A CB 1.002 19.770 19.000 -0.385 0.000 1.274 83 A HN 0.557 nan 8.150 nan 0.000 0.410 84 I N 2.262 122.677 120.570 -0.258 0.000 2.465 84 I HA 0.564 4.734 4.170 0.000 0.000 0.291 84 I C -0.844 175.204 176.117 -0.115 0.000 1.014 84 I CA -0.864 60.354 61.300 -0.138 0.000 1.093 84 I CB 1.964 39.939 38.000 -0.042 0.000 1.267 84 I HN 0.399 nan 8.210 nan 0.000 0.431 85 V N 4.970 124.825 119.914 -0.098 0.000 3.040 85 V HA 0.637 4.757 4.120 0.000 0.000 0.312 85 V C -0.553 175.520 176.094 -0.035 0.000 1.115 85 V CA -0.634 61.617 62.300 -0.081 0.000 0.998 85 V CB 2.324 34.074 31.823 -0.120 0.000 1.042 85 V HN 0.933 nan 8.190 nan 0.000 0.433 86 E N 1.245 121.435 120.200 -0.017 0.000 2.454 86 E HA 0.811 5.161 4.350 0.000 0.000 0.279 86 E C -0.481 176.122 176.600 0.005 0.000 1.029 86 E CA -0.905 55.494 56.400 -0.002 0.000 0.831 86 E CB 1.887 31.591 29.700 0.006 0.000 1.405 86 E HN 0.857 nan 8.360 nan 0.000 0.463 87 A N 0.404 123.229 122.820 0.009 0.000 2.281 87 A HA 0.413 4.733 4.320 0.000 0.000 0.271 87 A C -0.124 177.468 177.584 0.013 0.000 1.196 87 A CA 0.126 52.170 52.037 0.012 0.000 0.807 87 A CB 0.047 19.056 19.000 0.014 0.000 1.138 87 A HN 0.636 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.208 120.200 0.013 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.409 56.400 0.015 0.000 0.976 88 E CB 0.000 29.710 29.700 0.017 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440