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 2qa4_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 0.000 176.690 176.600 0.150 0.000 1.382 7 E CA 0.000 56.525 56.400 0.209 0.000 0.976 7 E CB 0.000 29.787 29.700 0.144 0.000 0.812 8 R N 0.021 120.649 120.500 0.213 0.000 2.832 8 R HA 0.529 4.869 4.340 0.000 0.000 0.283 8 R C -2.043 174.369 176.300 0.187 0.000 0.998 8 R CA -0.816 55.375 56.100 0.153 0.000 0.843 8 R CB 0.648 31.001 30.300 0.089 0.000 1.332 8 R HN 0.186 nan 8.270 nan 0.000 0.490 9 V N 1.497 121.488 119.914 0.128 0.000 2.487 9 V HA 0.610 4.730 4.120 0.000 0.000 0.298 9 V C -0.565 175.583 176.094 0.090 0.000 1.028 9 V CA -0.522 61.836 62.300 0.098 0.000 0.860 9 V CB 1.741 33.596 31.823 0.054 0.000 0.991 9 V HN 0.551 nan 8.190 nan 0.000 0.427 10 V N 2.814 122.774 119.914 0.077 0.000 3.074 10 V HA 0.605 4.725 4.120 0.000 0.000 0.314 10 V C -0.093 175.974 176.094 -0.045 0.000 1.117 10 V CA -0.762 61.560 62.300 0.036 0.000 1.014 10 V CB 2.527 34.408 31.823 0.096 0.000 1.057 10 V HN 0.807 nan 8.190 nan 0.000 0.438 11 T N 4.097 118.604 114.554 -0.078 0.000 2.853 11 T HA 0.508 4.858 4.350 0.000 0.000 0.317 11 T C -0.263 174.313 174.700 -0.207 0.000 1.059 11 T CA -0.194 61.844 62.100 -0.103 0.000 0.954 11 T CB 0.123 68.960 68.868 -0.052 0.000 0.994 11 T HN 0.327 nan 8.240 nan 0.000 0.479 12 I N 6.447 126.859 120.570 -0.264 0.000 2.352 12 I HA 0.254 4.424 4.170 0.000 0.000 0.290 12 I C -2.049 173.972 176.117 -0.160 0.000 1.036 12 I CA -3.203 57.880 61.300 -0.362 0.000 1.336 12 I CB 0.570 38.382 38.000 -0.315 0.000 1.407 12 I HN 0.284 nan 8.210 nan 0.000 0.497 13 P HA 0.268 nan 4.420 nan 0.000 0.292 13 P C -0.351 176.942 177.300 -0.011 0.000 1.326 13 P CA -0.335 62.750 63.100 -0.026 0.000 0.787 13 P CB 0.915 32.624 31.700 0.016 0.000 0.903 14 L N 4.595 125.806 121.223 -0.021 0.000 3.064 14 L HA 0.330 4.670 4.340 0.000 0.000 0.233 14 L C 1.838 178.699 176.870 -0.015 0.000 1.333 14 L CA -0.265 54.564 54.840 -0.018 0.000 1.140 14 L CB -0.461 41.578 42.059 -0.033 0.000 1.519 14 L HN 0.334 nan 8.230 nan 0.000 0.493 15 R N -2.754 117.744 120.500 -0.004 0.000 2.290 15 R HA 0.087 4.427 4.340 0.000 0.000 0.197 15 R C 0.181 176.481 176.300 0.001 0.000 0.913 15 R CA 0.177 56.276 56.100 -0.003 0.000 1.040 15 R CB -0.039 30.262 30.300 0.002 0.000 0.992 15 R HN 0.109 nan 8.270 nan 0.000 0.500 16 D N 1.128 121.533 120.400 0.007 0.000 2.328 16 D HA 0.143 4.783 4.640 0.000 0.000 0.226 16 D C 1.136 177.435 176.300 -0.001 0.000 1.066 16 D CA 0.501 54.506 54.000 0.009 0.000 0.861 16 D CB 0.931 41.743 40.800 0.021 0.000 0.912 16 D HN 0.430 nan 8.370 nan 0.000 0.521 17 A N 0.211 123.024 122.820 -0.012 0.000 2.081 17 A HA 0.001 4.321 4.320 0.000 0.000 0.214 17 A C 1.926 179.493 177.584 -0.027 0.000 1.158 17 A CA 0.194 52.215 52.037 -0.026 0.000 0.724 17 A CB -0.010 18.964 19.000 -0.043 0.000 0.826 17 A HN 0.058 nan 8.150 nan 0.000 0.463 18 R N -0.118 120.371 120.500 -0.019 0.000 2.285 18 R HA -0.004 4.336 4.340 0.000 0.000 0.213 18 R C 1.994 178.289 176.300 -0.008 0.000 1.068 18 R CA 0.818 56.909 56.100 -0.015 0.000 1.004 18 R CB -0.273 30.020 30.300 -0.011 0.000 0.873 18 R HN 0.488 nan 8.270 nan 0.000 0.467 19 A N 0.982 123.798 122.820 -0.006 0.000 2.021 19 A HA -0.068 4.252 4.320 0.000 0.000 0.216 19 A C 0.883 178.467 177.584 -0.000 0.000 1.163 19 A CA 0.317 52.353 52.037 -0.001 0.000 0.676 19 A CB 0.096 19.096 19.000 0.001 0.000 0.818 19 A HN 0.169 nan 8.150 nan 0.000 0.453 20 E N 0.424 120.619 120.200 -0.008 0.000 2.266 20 E HA 0.419 4.769 4.350 0.000 0.000 0.277 20 E C -2.703 173.895 176.600 -0.004 0.000 1.018 20 E CA -2.728 53.665 56.400 -0.011 0.000 0.840 20 E CB 0.564 30.245 29.700 -0.031 0.000 1.082 20 E HN -0.032 nan 8.360 nan 0.000 0.395 21 P HA -0.135 nan 4.420 nan 0.000 0.255 21 P C 0.047 177.396 177.300 0.082 0.000 1.151 21 P CA 0.431 63.590 63.100 0.098 0.000 0.767 21 P CB 0.300 32.114 31.700 0.190 0.000 0.736 22 N N 2.778 121.532 118.700 0.091 0.000 2.133 22 N HA -0.235 4.505 4.740 0.000 0.000 0.193 22 N C 1.482 177.021 175.510 0.047 0.000 1.012 22 N CA 1.483 54.560 53.050 0.045 0.000 0.871 22 N CB -0.548 37.960 38.487 0.035 0.000 1.011 22 N HN 0.671 nan 8.380 nan 0.000 0.435 23 H N -0.030 119.009 119.070 -0.052 0.000 2.563 23 H HA 0.125 4.681 4.556 0.000 0.000 0.272 23 H C 0.218 175.499 175.328 -0.077 0.000 1.005 23 H CA 0.641 56.655 56.048 -0.057 0.000 1.171 23 H CB -0.041 29.702 29.762 -0.032 0.000 1.351 23 H HN 0.167 nan 8.280 nan 0.000 0.602 24 K N 0.796 120.943 120.400 -0.421 0.000 2.676 24 K HA 0.250 4.570 4.320 0.000 0.000 0.205 24 K C 1.376 177.821 176.600 -0.258 0.000 1.084 24 K CA -0.336 55.711 56.287 -0.401 0.000 1.057 24 K CB 0.930 33.164 32.500 -0.444 0.000 0.791 24 K HN 0.069 nan 8.250 nan 0.000 0.484 25 R N 0.926 121.289 120.500 -0.229 0.000 2.091 25 R HA -0.120 4.220 4.340 0.000 0.000 0.238 25 R C 2.233 178.382 176.300 -0.251 0.000 1.136 25 R CA 1.698 57.681 56.100 -0.195 0.000 0.959 25 R CB -0.248 29.958 30.300 -0.156 0.000 0.856 25 R HN 0.215 nan 8.270 nan 0.000 0.437 26 A N 1.826 124.388 122.820 -0.430 0.000 1.851 26 A HA -0.230 4.090 4.320 0.000 0.000 0.216 26 A C 1.665 179.068 177.584 -0.301 0.000 1.195 26 A CA 1.947 53.624 52.037 -0.600 0.000 0.622 26 A CB -0.672 17.439 19.000 -1.482 0.000 0.831 26 A HN 0.299 nan 8.150 nan 0.000 0.444 27 D N -0.242 120.040 120.400 -0.197 0.000 2.160 27 D HA -0.263 4.377 4.640 0.000 0.000 0.189 27 D C 1.864 178.170 176.300 0.010 0.000 1.003 27 D CA 2.035 56.063 54.000 0.046 0.000 0.846 27 D CB -0.311 40.512 40.800 0.038 0.000 0.949 27 D HN 0.381 nan 8.370 nan 0.000 0.446 28 K N 1.416 121.789 120.400 -0.046 0.000 2.074 28 K HA -0.145 4.175 4.320 0.000 0.000 0.209 28 K C 1.954 178.544 176.600 -0.016 0.000 1.048 28 K CA 1.677 57.947 56.287 -0.029 0.000 0.926 28 K CB -0.614 31.859 32.500 -0.045 0.000 0.713 28 K HN 0.117 nan 8.250 nan 0.000 0.444 29 A N 0.088 122.885 122.820 -0.037 0.000 1.877 29 A HA -0.151 4.169 4.320 0.000 0.000 0.216 29 A C 2.145 179.736 177.584 0.012 0.000 1.186 29 A CA 1.955 53.978 52.037 -0.022 0.000 0.620 29 A CB -0.563 18.406 19.000 -0.052 0.000 0.822 29 A HN 0.397 nan 8.150 nan 0.000 0.443 30 M N -0.429 119.197 119.600 0.042 0.000 2.435 30 M HA -0.042 4.438 4.480 0.000 0.000 0.262 30 M C 1.558 177.889 176.300 0.051 0.000 1.065 30 M CA 1.137 56.481 55.300 0.074 0.000 1.076 30 M CB -0.646 32.040 32.600 0.143 0.000 1.403 30 M HN 0.479 nan 8.290 nan 0.000 0.454 31 I N -1.709 118.885 120.570 0.040 0.000 2.429 31 I HA -0.222 3.948 4.170 0.000 0.000 0.247 31 I C 1.882 178.022 176.117 0.039 0.000 1.099 31 I CA 0.597 61.918 61.300 0.035 0.000 1.422 31 I CB -0.354 37.663 38.000 0.027 0.000 1.112 31 I HN 0.152 nan 8.210 nan 0.000 0.430 32 L N 0.682 121.927 121.223 0.037 0.000 1.990 32 L HA -0.255 4.085 4.340 0.000 0.000 0.213 32 L C 2.624 179.539 176.870 0.074 0.000 1.072 32 L CA 1.746 56.619 54.840 0.056 0.000 0.755 32 L CB -0.884 41.199 42.059 0.041 0.000 0.889 32 L HN 0.225 nan 8.230 nan 0.000 0.432 33 I N -0.168 120.425 120.570 0.039 0.000 2.113 33 I HA -0.384 3.786 4.170 0.000 0.000 0.242 33 I C 2.996 179.141 176.117 0.047 0.000 1.064 33 I CA 1.727 63.038 61.300 0.019 0.000 1.320 33 I CB -0.407 37.591 38.000 -0.002 0.000 1.028 33 I HN 0.308 nan 8.210 nan 0.000 0.406 34 R N 1.128 121.652 120.500 0.041 0.000 2.073 34 R HA -0.187 4.153 4.340 0.000 0.000 0.234 34 R C 2.131 178.470 176.300 0.066 0.000 1.134 34 R CA 1.728 57.849 56.100 0.034 0.000 0.952 34 R CB -0.218 30.095 30.300 0.022 0.000 0.850 34 R HN 0.405 nan 8.270 nan 0.000 0.433 35 E N -0.520 119.728 120.200 0.079 0.000 2.160 35 E HA -0.252 4.098 4.350 0.000 0.000 0.195 35 E C 1.956 178.637 176.600 0.136 0.000 0.991 35 E CA 1.104 57.554 56.400 0.084 0.000 0.810 35 E CB -0.275 29.468 29.700 0.071 0.000 0.742 35 E HN 0.502 nan 8.360 nan 0.000 0.466 36 H N 1.357 120.482 119.070 0.092 0.000 2.284 36 H HA -0.048 4.508 4.556 0.000 0.000 0.304 36 H C 2.270 177.759 175.328 0.268 0.000 1.069 36 H CA 1.235 57.401 56.048 0.196 0.000 1.327 36 H CB -0.188 29.657 29.762 0.138 0.000 1.387 36 H HN 0.087 nan 8.280 nan 0.000 0.498 37 L N 0.556 122.006 121.223 0.379 0.000 1.990 37 L HA -0.221 4.119 4.340 0.000 0.000 0.213 37 L C 3.139 180.133 176.870 0.207 0.000 1.072 37 L CA 1.377 56.343 54.840 0.210 0.000 0.755 37 L CB -0.820 41.180 42.059 -0.098 0.000 0.889 37 L HN 0.285 nan 8.230 nan 0.000 0.432 38 A N -0.088 122.800 122.820 0.113 0.000 1.986 38 A HA -0.276 4.044 4.320 0.000 0.000 0.220 38 A C 2.421 180.053 177.584 0.081 0.000 1.171 38 A CA 2.250 54.337 52.037 0.083 0.000 0.640 38 A CB -0.486 18.539 19.000 0.042 0.000 0.811 38 A HN 0.462 nan 8.150 nan 0.000 0.451 39 K N -1.484 118.946 120.400 0.050 0.000 2.067 39 K HA -0.100 4.220 4.320 0.000 0.000 0.203 39 K C 1.682 178.197 176.600 -0.142 0.000 1.048 39 K CA 1.059 57.286 56.287 -0.100 0.000 0.954 39 K CB -0.296 32.059 32.500 -0.241 0.000 0.737 39 K HN 0.620 nan 8.250 nan 0.000 0.444 40 H N -1.282 117.838 119.070 0.082 0.000 2.555 40 H HA 0.000 4.556 4.556 0.000 0.000 0.269 40 H C 0.351 175.770 175.328 0.151 0.000 0.988 40 H CA 0.708 56.825 56.048 0.115 0.000 1.178 40 H CB 0.351 30.203 29.762 0.151 0.000 1.373 40 H HN 0.192 nan 8.280 nan 0.000 0.588 41 F N 0.075 120.077 119.950 0.085 0.000 2.698 41 F HA 0.164 4.691 4.527 0.000 0.000 0.304 41 F C 0.989 176.801 175.800 0.020 0.000 1.108 41 F CA -0.424 57.614 58.000 0.063 0.000 1.263 41 F CB 0.393 39.437 39.000 0.073 0.000 1.013 41 F HN -0.202 nan 8.300 nan 0.000 0.532 42 S N -0.113 115.660 115.700 0.121 0.000 3.477 42 S HA -0.152 4.318 4.470 0.000 0.000 0.357 42 S C 0.395 175.025 174.600 0.050 0.000 1.083 42 S CA 0.578 58.806 58.200 0.046 0.000 1.042 42 S CB -2.185 61.019 63.200 0.007 0.000 0.911 42 S HN 0.113 nan 8.310 nan 0.000 0.490 43 V N -0.129 119.830 119.914 0.075 0.000 3.345 43 V HA 0.506 4.626 4.120 0.000 0.000 0.308 43 V C 0.413 176.520 176.094 0.021 0.000 1.168 43 V CA -1.018 61.307 62.300 0.041 0.000 1.024 43 V CB 1.406 33.254 31.823 0.041 0.000 1.211 43 V HN 0.246 nan 8.190 nan 0.000 0.461 44 D N -0.597 119.805 120.400 0.004 0.000 2.163 44 D HA 0.341 4.981 4.640 0.000 0.000 0.248 44 D C 0.714 177.011 176.300 -0.004 0.000 1.035 44 D CA -0.407 53.592 54.000 -0.001 0.000 0.872 44 D CB 1.490 42.285 40.800 -0.007 0.000 1.183 44 D HN 0.587 nan 8.370 nan 0.000 0.445 45 E N 0.727 120.927 120.200 -0.000 0.000 2.393 45 E HA -0.184 4.166 4.350 0.000 0.000 0.201 45 E C 0.469 177.064 176.600 -0.008 0.000 1.025 45 E CA 0.825 57.225 56.400 -0.000 0.000 0.856 45 E CB 0.092 29.795 29.700 0.006 0.000 0.771 45 E HN 0.461 nan 8.360 nan 0.000 0.526 46 D N 0.129 120.522 120.400 -0.012 0.000 2.305 46 D HA -0.008 4.632 4.640 0.000 0.000 0.206 46 D C 1.718 178.002 176.300 -0.026 0.000 0.974 46 D CA 0.750 54.740 54.000 -0.016 0.000 0.871 46 D CB 0.181 40.972 40.800 -0.015 0.000 0.947 46 D HN 0.196 nan 8.370 nan 0.000 0.516 47 A N 1.089 123.889 122.820 -0.032 0.000 1.911 47 A HA 0.069 4.389 4.320 0.000 0.000 0.212 47 A C 1.345 178.893 177.584 -0.061 0.000 1.189 47 A CA 0.040 52.046 52.037 -0.052 0.000 0.639 47 A CB -0.270 18.695 19.000 -0.059 0.000 0.839 47 A HN 0.053 nan 8.150 nan 0.000 0.449 48 V N 1.991 121.876 119.914 -0.049 0.000 2.506 48 V HA 0.021 4.141 4.120 0.000 0.000 0.296 48 V C 0.647 176.712 176.094 -0.049 0.000 1.004 48 V CA 0.532 62.798 62.300 -0.057 0.000 1.150 48 V CB -0.560 31.236 31.823 -0.045 0.000 0.911 48 V HN 0.525 nan 8.190 nan 0.000 0.476 49 R N 6.273 126.741 120.500 -0.054 0.000 2.310 49 R HA 0.548 4.888 4.340 0.000 0.000 0.324 49 R C -0.996 175.284 176.300 -0.033 0.000 0.955 49 R CA -0.745 55.333 56.100 -0.036 0.000 0.830 49 R CB 0.820 31.103 30.300 -0.028 0.000 1.154 49 R HN 0.709 nan 8.270 nan 0.000 0.458 50 L N 2.914 124.121 121.223 -0.026 0.000 2.375 50 L HA 0.315 4.655 4.340 0.000 0.000 0.271 50 L C 0.181 177.043 176.870 -0.015 0.000 1.107 50 L CA -0.775 54.051 54.840 -0.022 0.000 0.806 50 L CB 1.155 43.206 42.059 -0.013 0.000 1.146 50 L HN 0.651 nan 8.230 nan 0.000 0.447 51 D N 2.503 122.896 120.400 -0.012 0.000 2.255 51 D HA 0.207 4.847 4.640 0.000 0.000 0.249 51 D C -1.851 174.444 176.300 -0.009 0.000 1.078 51 D CA -1.732 52.263 54.000 -0.008 0.000 0.896 51 D CB 1.683 42.480 40.800 -0.004 0.000 1.194 51 D HN 0.173 nan 8.370 nan 0.000 0.429 52 P HA -0.131 nan 4.420 nan 0.000 0.226 52 P C 0.951 178.245 177.300 -0.011 0.000 1.146 52 P CA 1.025 64.112 63.100 -0.023 0.000 0.773 52 P CB 0.059 31.740 31.700 -0.032 0.000 0.772 53 S N -1.479 114.220 115.700 -0.002 0.000 2.406 53 S HA -0.075 4.395 4.470 0.000 0.000 0.228 53 S C 1.862 176.472 174.600 0.018 0.000 1.020 53 S CA 0.719 58.923 58.200 0.006 0.000 0.965 53 S CB -1.295 61.907 63.200 0.004 0.000 0.798 53 S HN 0.094 nan 8.310 nan 0.000 0.488 54 I N 2.018 122.597 120.570 0.016 0.000 2.353 54 I HA -0.105 4.065 4.170 0.000 0.000 0.248 54 I C 2.708 178.863 176.117 0.063 0.000 1.119 54 I CA 1.283 62.599 61.300 0.026 0.000 1.417 54 I CB -0.573 37.435 38.000 0.012 0.000 1.078 54 I HN 0.354 nan 8.210 nan 0.000 0.421 55 N N 1.418 120.152 118.700 0.055 0.000 2.039 55 N HA -0.223 4.517 4.740 0.000 0.000 0.193 55 N C 1.712 177.308 175.510 0.144 0.000 1.044 55 N CA 1.646 54.749 53.050 0.089 0.000 0.847 55 N CB -0.050 38.420 38.487 -0.029 0.000 1.030 55 N HN 0.205 nan 8.380 nan 0.000 0.422 56 E N -0.566 119.674 120.200 0.067 0.000 2.331 56 E HA -0.118 4.232 4.350 0.000 0.000 0.199 56 E C 1.648 178.314 176.600 0.110 0.000 1.008 56 E CA 0.836 57.286 56.400 0.083 0.000 0.843 56 E CB -0.092 29.628 29.700 0.034 0.000 0.761 56 E HN 0.500 nan 8.360 nan 0.000 0.507 57 A N 1.144 124.020 122.820 0.094 0.000 1.843 57 A HA 0.038 4.358 4.320 0.000 0.000 0.213 57 A C 2.378 180.011 177.584 0.082 0.000 1.202 57 A CA 1.257 53.335 52.037 0.068 0.000 0.607 57 A CB -0.782 18.243 19.000 0.041 0.000 0.847 57 A HN 0.293 nan 8.150 nan 0.000 0.445 58 A N -1.572 121.312 122.820 0.106 0.000 1.940 58 A HA -0.167 4.153 4.320 0.000 0.000 0.219 58 A C 1.737 179.326 177.584 0.008 0.000 1.176 58 A CA 1.453 53.520 52.037 0.050 0.000 0.631 58 A CB -0.848 18.189 19.000 0.062 0.000 0.814 58 A HN 0.729 nan 8.150 nan 0.000 0.446 59 W N -0.399 120.892 121.300 -0.014 0.000 3.345 59 W HA 0.438 5.098 4.660 -0.000 0.000 0.282 59 W C 2.206 178.720 176.519 -0.009 0.000 1.302 59 W CA -0.123 57.215 57.345 -0.012 0.000 1.724 59 W CB -0.312 29.141 29.460 -0.012 0.000 1.104 59 W HN 0.424 nan 8.180 nan 0.000 0.694 60 A N 1.036 123.946 122.820 0.150 0.000 1.869 60 A HA -0.193 4.127 4.320 0.000 0.000 0.218 60 A C 1.731 179.353 177.584 0.064 0.000 1.203 60 A CA 1.262 53.354 52.037 0.091 0.000 0.638 60 A CB -0.494 18.537 19.000 0.052 0.000 0.831 60 A HN 0.263 nan 8.150 nan 0.000 0.450 61 R N -0.444 120.071 120.500 0.025 0.000 4.048 61 R HA 0.406 4.746 4.340 0.000 0.000 0.290 61 R C 0.547 176.840 176.300 -0.011 0.000 1.519 61 R CA 0.345 56.449 56.100 0.007 0.000 1.446 61 R CB -0.428 29.865 30.300 -0.011 0.000 1.455 61 R HN 0.801 nan 8.270 nan 0.000 0.706 62 G N 0.926 109.742 108.800 0.027 0.000 2.855 62 G HA2 -0.344 3.616 3.960 0.000 0.000 0.352 62 G HA3 -0.344 3.616 3.960 0.000 0.000 0.352 62 G C 0.199 175.007 174.900 -0.153 0.000 1.415 62 G CA -0.119 44.987 45.100 0.010 0.000 0.871 62 G HN 0.532 nan 8.290 nan 0.000 0.543 63 R N -0.008 120.362 120.500 -0.217 0.000 2.235 63 R HA 0.264 4.604 4.340 0.000 0.000 0.213 63 R C 2.614 178.686 176.300 -0.381 0.000 1.059 63 R CA 2.115 57.891 56.100 -0.540 0.000 0.997 63 R CB -0.359 29.713 30.300 -0.380 0.000 0.884 63 R HN 0.977 nan 8.270 nan 0.000 0.462 64 A N -0.247 122.454 122.820 -0.200 0.000 2.140 64 A HA 0.163 4.484 4.320 0.000 0.000 0.209 64 A C 0.167 177.684 177.584 -0.113 0.000 1.181 64 A CA -0.036 51.924 52.037 -0.129 0.000 0.824 64 A CB 0.253 19.224 19.000 -0.048 0.000 0.879 64 A HN 0.206 nan 8.150 nan 0.000 0.480 65 N N 1.146 119.780 118.700 -0.110 0.000 2.457 65 N HA 0.323 5.063 4.740 0.000 0.000 0.250 65 N C -1.335 174.114 175.510 -0.101 0.000 0.982 65 N CA 0.282 53.283 53.050 -0.082 0.000 0.941 65 N CB 1.345 39.802 38.487 -0.050 0.000 1.120 65 N HN 0.037 nan 8.380 nan 0.000 0.505 66 T N 2.782 117.280 114.554 -0.093 0.000 2.861 66 T HA 0.403 4.753 4.350 0.000 0.000 0.287 66 T C -2.340 172.325 174.700 -0.059 0.000 1.003 66 T CA -1.109 60.936 62.100 -0.093 0.000 0.977 66 T CB 1.998 70.791 68.868 -0.124 0.000 0.996 66 T HN 0.312 nan 8.240 nan 0.000 0.448 67 P HA 0.119 nan 4.420 nan 0.000 0.268 67 P C 0.814 178.094 177.300 -0.034 0.000 1.204 67 P CA -0.170 62.911 63.100 -0.032 0.000 0.768 67 P CB 0.774 32.459 31.700 -0.025 0.000 0.842 68 S N 2.322 118.005 115.700 -0.027 0.000 2.447 68 S HA -0.081 4.389 4.470 0.000 0.000 0.233 68 S C 0.658 175.242 174.600 -0.026 0.000 1.006 68 S CA 0.733 58.918 58.200 -0.025 0.000 0.957 68 S CB -0.365 62.824 63.200 -0.018 0.000 0.773 68 S HN 0.550 nan 8.310 nan 0.000 0.507 69 K N -0.089 120.294 120.400 -0.029 0.000 2.439 69 K HA 0.790 5.110 4.320 0.000 0.000 0.260 69 K C -1.368 175.207 176.600 -0.041 0.000 1.032 69 K CA -0.936 55.329 56.287 -0.037 0.000 0.882 69 K CB 2.096 34.578 32.500 -0.031 0.000 1.420 69 K HN 0.141 nan 8.250 nan 0.000 0.455 70 I N 0.549 121.086 120.570 -0.054 0.000 2.735 70 I HA 0.183 4.353 4.170 0.000 0.000 0.287 70 I C -1.510 174.571 176.117 -0.060 0.000 1.452 70 I CA -0.508 60.763 61.300 -0.049 0.000 1.061 70 I CB 1.614 39.588 38.000 -0.044 0.000 1.383 70 I HN 0.505 nan 8.210 nan 0.000 0.425 71 R N 5.380 125.856 120.500 -0.041 0.000 2.308 71 R HA 0.604 4.944 4.340 0.000 0.000 0.305 71 R C -1.137 175.142 176.300 -0.034 0.000 1.053 71 R CA -0.397 55.681 56.100 -0.037 0.000 0.957 71 R CB 1.894 32.182 30.300 -0.020 0.000 1.022 71 R HN 0.386 nan 8.270 nan 0.000 0.461 72 V N 4.098 123.988 119.914 -0.040 0.000 2.656 72 V HA 0.356 4.476 4.120 0.000 0.000 0.307 72 V C -0.758 175.327 176.094 -0.015 0.000 1.051 72 V CA -0.942 61.335 62.300 -0.038 0.000 0.893 72 V CB 1.975 33.755 31.823 -0.070 0.000 0.999 72 V HN 0.698 nan 8.190 nan 0.000 0.426 73 R N 4.905 125.401 120.500 -0.007 0.000 2.204 73 R HA 0.763 5.103 4.340 0.000 0.000 0.341 73 R C -0.285 176.019 176.300 0.006 0.000 1.035 73 R CA 0.174 56.285 56.100 0.019 0.000 0.887 73 R CB 0.955 31.268 30.300 0.021 0.000 1.114 73 R HN 0.892 nan 8.270 nan 0.000 0.473 74 A N 2.906 125.741 122.820 0.025 0.000 2.313 74 A HA 0.923 5.243 4.320 0.000 0.000 0.323 74 A C -1.180 176.497 177.584 0.156 0.000 1.133 74 A CA -0.466 51.541 52.037 -0.050 0.000 0.847 74 A CB 1.806 20.516 19.000 -0.484 0.000 1.308 74 A HN 0.805 nan 8.150 nan 0.000 0.475 75 A N 0.337 123.262 122.820 0.174 0.000 2.589 75 A HA 0.746 5.066 4.320 0.000 0.000 0.296 75 A C -0.706 177.123 177.584 0.409 0.000 1.062 75 A CA -0.560 51.678 52.037 0.335 0.000 0.686 75 A CB 1.215 20.375 19.000 0.268 0.000 1.282 75 A HN 1.139 nan 8.150 nan 0.000 0.404 76 R N 1.380 122.162 120.500 0.470 0.000 2.513 76 R HA 0.798 5.138 4.340 0.000 0.000 0.301 76 R C -1.307 175.247 176.300 0.423 0.000 0.968 76 R CA -0.362 55.960 56.100 0.370 0.000 0.872 76 R CB 0.887 31.399 30.300 0.353 0.000 1.177 76 R HN 1.240 nan 8.270 nan 0.000 0.444 77 F N 0.124 120.119 119.950 0.074 0.000 3.732 77 F HA 0.529 5.056 4.527 0.000 0.000 0.330 77 F C -0.698 175.125 175.800 0.037 0.000 1.111 77 F CA -0.886 57.144 58.000 0.049 0.000 0.854 77 F CB 0.446 39.471 39.000 0.041 0.000 1.653 77 F HN 0.748 nan 8.300 nan 0.000 0.508 78 E N 0.078 120.417 120.200 0.232 0.000 9.220 78 E HA -0.240 4.110 4.350 0.000 0.000 0.468 78 E C 0.509 177.130 176.600 0.035 0.000 1.430 78 E CA 1.037 57.497 56.400 0.099 0.000 2.492 78 E CB -0.229 29.418 29.700 -0.088 0.000 1.039 78 E HN 0.876 nan 8.360 nan 0.000 0.325 79 E N 0.905 121.118 120.200 0.023 0.000 2.047 79 E HA -0.181 4.169 4.350 0.000 0.000 0.191 79 E C 1.850 178.447 176.600 -0.005 0.000 0.987 79 E CA 2.105 58.513 56.400 0.013 0.000 0.799 79 E CB -0.242 29.468 29.700 0.016 0.000 0.752 79 E HN 0.507 nan 8.360 nan 0.000 0.449 80 E N 0.889 121.074 120.200 -0.025 0.000 2.086 80 E HA 0.057 4.407 4.350 0.000 0.000 0.190 80 E C 0.005 176.583 176.600 -0.036 0.000 0.975 80 E CA 0.772 57.155 56.400 -0.028 0.000 0.813 80 E CB 0.127 29.806 29.700 -0.034 0.000 0.768 80 E HN 0.331 nan 8.360 nan 0.000 0.457 81 G N 2.086 110.846 108.800 -0.067 0.000 3.199 81 G HA2 -0.122 3.838 3.960 0.000 0.000 0.680 81 G HA3 -0.122 3.838 3.960 0.000 0.000 0.680 81 G C -0.703 174.127 174.900 -0.117 0.000 1.197 81 G CA 0.011 45.064 45.100 -0.078 0.000 1.143 81 G HN 0.353 nan 8.290 nan 0.000 0.492 82 E N 0.979 121.041 120.200 -0.231 0.000 2.431 82 E HA 0.894 5.244 4.350 0.000 0.000 0.268 82 E C -0.114 176.332 176.600 -0.256 0.000 0.953 82 E CA -0.965 55.294 56.400 -0.235 0.000 0.810 82 E CB 2.187 31.723 29.700 -0.275 0.000 1.369 82 E HN 1.713 nan 8.360 nan 0.000 0.440 83 A N 1.117 123.833 122.820 -0.173 0.000 2.393 83 A HA 0.652 4.972 4.320 0.000 0.000 0.306 83 A C -1.072 176.459 177.584 -0.088 0.000 1.050 83 A CA -0.766 51.207 52.037 -0.107 0.000 0.724 83 A CB 0.951 19.879 19.000 -0.119 0.000 1.248 83 A HN 0.576 nan 8.150 nan 0.000 0.424 84 I N 2.246 122.824 120.570 0.013 0.000 2.530 84 I HA 0.615 4.785 4.170 0.000 0.000 0.297 84 I C -0.608 175.511 176.117 0.004 0.000 1.011 84 I CA -0.792 60.533 61.300 0.043 0.000 1.107 84 I CB 2.135 40.234 38.000 0.165 0.000 1.285 84 I HN 0.508 nan 8.210 nan 0.000 0.436 85 V N 3.659 123.561 119.914 -0.020 0.000 3.167 85 V HA 0.727 4.847 4.120 0.000 0.000 0.310 85 V C -0.915 175.169 176.094 -0.017 0.000 1.207 85 V CA -0.690 61.586 62.300 -0.041 0.000 1.059 85 V CB 2.115 33.886 31.823 -0.086 0.000 1.079 85 V HN 0.942 nan 8.190 nan 0.000 0.446 86 E N 0.282 120.471 120.200 -0.019 0.000 2.417 86 E HA 0.722 5.072 4.350 0.000 0.000 0.280 86 E C -0.401 176.193 176.600 -0.009 0.000 1.112 86 E CA -0.534 55.861 56.400 -0.008 0.000 0.863 86 E CB 1.335 31.036 29.700 0.001 0.000 1.346 86 E HN 1.042 nan 8.360 nan 0.000 0.443 87 A N 0.756 123.574 122.820 -0.004 0.000 2.291 87 A HA 0.397 4.717 4.320 0.000 0.000 0.268 87 A C 0.067 177.651 177.584 -0.001 0.000 1.579 87 A CA 0.572 52.607 52.037 -0.003 0.000 0.854 87 A CB -0.097 18.904 19.000 0.002 0.000 1.370 87 A HN 0.649 nan 8.150 nan 0.000 0.576 88 E N 0.000 120.200 120.200 0.000 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.401 56.400 0.002 0.000 0.976 88 E CB 0.000 29.701 29.700 0.002 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440