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 2xg1_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 1.654 121.586 119.914 0.030 0.000 2.539 2 V HA 0.714 4.834 4.120 0.000 0.000 0.292 2 V C -0.579 175.522 176.094 0.011 0.000 1.045 2 V CA -0.126 62.186 62.300 0.020 0.000 0.945 2 V CB 1.373 33.224 31.823 0.045 0.000 0.993 2 V HN 0.802 nan 8.190 nan 0.000 0.464 3 K N 5.180 125.569 120.400 -0.017 0.000 2.439 3 K HA 0.648 4.968 4.320 0.000 0.000 0.260 3 K C -1.515 175.054 176.600 -0.052 0.000 1.032 3 K CA -0.876 55.402 56.287 -0.015 0.000 0.882 3 K CB 2.496 34.995 32.500 -0.001 0.000 1.420 3 K HN 0.597 nan 8.250 nan 0.000 0.455 4 I N 2.917 123.470 120.570 -0.028 0.000 2.448 4 I HA 0.364 4.535 4.170 0.000 0.000 0.281 4 I C -0.169 175.940 176.117 -0.013 0.000 1.027 4 I CA -0.571 60.703 61.300 -0.043 0.000 1.111 4 I CB 1.166 39.155 38.000 -0.018 0.000 1.236 4 I HN 0.588 nan 8.210 nan 0.000 0.452 5 R N 4.583 125.076 120.500 -0.012 0.000 2.962 5 R HA 0.791 5.131 4.340 0.000 0.000 0.256 5 R C -1.818 174.512 176.300 0.050 0.000 1.199 5 R CA -1.008 55.104 56.100 0.019 0.000 1.012 5 R CB 1.123 31.440 30.300 0.029 0.000 1.289 5 R HN 0.161 nan 8.270 nan 0.000 0.462 6 L N 0.481 121.771 121.223 0.111 0.000 2.331 6 L HA 0.685 5.025 4.340 0.000 0.000 0.275 6 L C -0.484 176.522 176.870 0.227 0.000 1.022 6 L CA -0.584 54.399 54.840 0.238 0.000 0.812 6 L CB 1.782 44.080 42.059 0.399 0.000 1.257 6 L HN 0.879 nan 8.230 nan 0.000 0.435 7 A N 2.825 125.772 122.820 0.212 0.000 2.360 7 A HA 0.579 4.899 4.320 0.000 0.000 0.309 7 A C 0.128 177.658 177.584 -0.089 0.000 1.311 7 A CA -0.667 51.400 52.037 0.050 0.000 0.805 7 A CB 0.256 19.303 19.000 0.079 0.000 1.144 7 A HN 0.701 nan 8.150 nan 0.000 0.486 8 R N 0.999 121.305 120.500 -0.322 0.000 2.802 8 R HA 0.275 4.615 4.340 0.000 0.000 0.264 8 R C -0.685 175.297 176.300 -0.530 0.000 0.996 8 R CA 1.407 57.124 56.100 -0.640 0.000 1.123 8 R CB 0.150 30.104 30.300 -0.577 0.000 0.996 8 R HN 0.636 nan 8.270 nan 0.000 0.444 9 F N -0.893 118.902 119.950 -0.260 0.000 4.485 9 F HA 0.309 4.836 4.527 0.000 0.000 0.334 9 F C 1.342 177.089 175.800 -0.088 0.000 1.123 9 F CA 0.366 58.298 58.000 -0.113 0.000 0.869 9 F CB -0.417 38.554 39.000 -0.048 0.000 1.937 9 F HN 0.722 nan 8.300 nan 0.000 0.493 10 G N 0.849 109.788 108.800 0.232 0.000 2.690 10 G HA2 -0.190 3.770 3.960 0.000 0.000 0.334 10 G HA3 -0.190 3.770 3.960 0.000 0.000 0.334 10 G C 0.072 174.985 174.900 0.022 0.000 1.250 10 G CA 0.656 45.778 45.100 0.037 0.000 0.994 10 G HN 0.968 nan 8.290 nan 0.000 0.549 11 S N -1.388 114.321 115.700 0.015 0.000 2.973 11 S HA 0.561 5.031 4.470 0.000 0.000 0.317 11 S C -0.445 174.144 174.600 -0.019 0.000 1.196 11 S CA -0.072 58.124 58.200 -0.006 0.000 0.894 11 S CB 1.511 64.708 63.200 -0.005 0.000 1.292 11 S HN 0.851 nan 8.310 nan 0.000 0.614 12 K N 0.799 121.175 120.400 -0.039 0.000 2.322 12 K HA 0.168 4.488 4.320 0.000 0.000 0.283 12 K C -0.357 176.228 176.600 -0.025 0.000 1.042 12 K CA 0.169 56.387 56.287 -0.116 0.000 0.958 12 K CB -0.022 32.386 32.500 -0.154 0.000 0.984 12 K HN 0.710 nan 8.250 nan 0.000 0.473 13 H N 0.766 119.844 119.070 0.013 0.000 3.366 13 H HA -0.208 4.348 4.556 0.000 0.000 0.233 13 H C -0.445 174.901 175.328 0.031 0.000 1.102 13 H CA 1.355 57.414 56.048 0.018 0.000 1.184 13 H CB -1.189 28.579 29.762 0.010 0.000 1.216 13 H HN 0.679 nan 8.280 nan 0.000 0.317 14 N N 0.541 119.323 118.700 0.137 0.000 2.598 14 N HA 0.198 4.938 4.740 0.000 0.000 0.309 14 N C -2.829 172.812 175.510 0.218 0.000 1.645 14 N CA -1.549 51.595 53.050 0.157 0.000 0.936 14 N CB 0.559 39.115 38.487 0.115 0.000 1.323 14 N HN 0.023 nan 8.380 nan 0.000 0.497 15 P HA -0.058 nan 4.420 nan 0.000 0.259 15 P C -1.046 176.320 177.300 0.111 0.000 1.163 15 P CA 0.938 64.105 63.100 0.113 0.000 0.760 15 P CB 0.162 31.999 31.700 0.227 0.000 0.762 16 H N 2.083 121.135 119.070 -0.031 0.000 3.239 16 H HA 0.330 4.887 4.556 0.000 0.000 0.320 16 H C -0.464 174.922 175.328 0.097 0.000 1.074 16 H CA -0.250 55.847 56.048 0.082 0.000 1.553 16 H CB 0.130 29.925 29.762 0.055 0.000 1.752 16 H HN 0.300 nan 8.280 nan 0.000 0.513 17 Y N 1.120 121.540 120.300 0.200 0.000 2.344 17 Y HA 0.552 5.102 4.550 0.000 0.000 0.330 17 Y C 0.603 176.698 175.900 0.325 0.000 1.330 17 Y CA -0.807 57.470 58.100 0.294 0.000 1.479 17 Y CB 0.942 39.582 38.460 0.300 0.000 1.428 17 Y HN 0.299 nan 8.280 nan 0.000 0.544 18 R N 1.227 121.995 120.500 0.448 0.000 2.507 18 R HA 0.408 4.748 4.340 0.000 0.000 0.298 18 R C -1.491 174.907 176.300 0.164 0.000 1.087 18 R CA -0.482 55.777 56.100 0.265 0.000 0.917 18 R CB 1.084 31.463 30.300 0.132 0.000 1.173 18 R HN 0.590 nan 8.270 nan 0.000 0.472 19 I N 3.317 123.974 120.570 0.145 0.000 2.752 19 I HA 0.008 4.178 4.170 0.000 0.000 0.286 19 I C 0.309 176.407 176.117 -0.031 0.000 1.180 19 I CA 0.482 61.815 61.300 0.055 0.000 1.404 19 I CB 0.311 38.326 38.000 0.024 0.000 1.389 19 I HN 0.227 nan 8.210 nan 0.000 0.549 20 V N 7.273 127.147 119.914 -0.066 0.000 3.188 20 V HA 0.501 4.621 4.120 0.000 0.000 0.305 20 V C -1.194 174.812 176.094 -0.147 0.000 1.232 20 V CA -0.738 61.465 62.300 -0.163 0.000 1.043 20 V CB 2.828 34.463 31.823 -0.314 0.000 1.068 20 V HN 0.373 nan 8.190 nan 0.000 0.439 21 V N 4.292 124.075 119.914 -0.219 0.000 2.347 21 V HA 0.831 4.952 4.120 0.000 0.000 0.280 21 V C -0.140 175.845 176.094 -0.182 0.000 1.021 21 V CA 1.004 63.117 62.300 -0.312 0.000 0.847 21 V CB 1.128 32.481 31.823 -0.784 0.000 0.990 21 V HN 1.207 nan 8.190 nan 0.000 0.444 22 T N 3.956 118.448 114.554 -0.102 0.000 2.618 22 T HA 0.374 4.724 4.350 0.000 0.000 0.286 22 T C -1.555 173.127 174.700 -0.031 0.000 1.027 22 T CA -0.500 61.587 62.100 -0.022 0.000 1.063 22 T CB 1.827 70.726 68.868 0.051 0.000 1.440 22 T HN 0.773 nan 8.240 nan 0.000 0.505 23 D N 0.352 120.751 120.400 -0.002 0.000 2.193 23 D HA 0.508 5.148 4.640 0.000 0.000 0.244 23 D C 1.218 177.523 176.300 0.008 0.000 1.064 23 D CA 0.042 54.044 54.000 0.003 0.000 0.845 23 D CB 1.895 42.701 40.800 0.010 0.000 1.148 23 D HN 0.678 nan 8.370 nan 0.000 0.464 24 A N 5.034 127.859 122.820 0.009 0.000 2.023 24 A HA -0.281 4.039 4.320 0.000 0.000 0.223 24 A C 2.006 179.597 177.584 0.012 0.000 1.180 24 A CA 1.628 53.672 52.037 0.011 0.000 0.659 24 A CB -0.232 18.776 19.000 0.013 0.000 0.817 24 A HN 0.715 nan 8.150 nan 0.000 0.466 25 R N -1.575 118.932 120.500 0.011 0.000 2.066 25 R HA 0.055 4.395 4.340 0.000 0.000 0.224 25 R C 0.544 176.850 176.300 0.009 0.000 1.122 25 R CA 0.037 56.143 56.100 0.010 0.000 0.974 25 R CB -0.242 30.063 30.300 0.010 0.000 0.871 25 R HN 0.266 nan 8.270 nan 0.000 0.435 26 R N 3.316 123.823 120.500 0.011 0.000 2.547 26 R HA -0.104 4.236 4.340 0.000 0.000 0.269 26 R C 0.145 176.452 176.300 0.012 0.000 0.968 26 R CA 0.806 56.913 56.100 0.013 0.000 1.101 26 R CB 0.117 30.430 30.300 0.021 0.000 0.898 26 R HN 0.346 nan 8.270 nan 0.000 0.416 27 K N 1.879 122.283 120.400 0.006 0.000 2.230 27 K HA 0.020 4.340 4.320 0.000 0.000 0.253 27 K C 1.098 177.698 176.600 0.001 0.000 1.008 27 K CA -0.449 55.837 56.287 -0.002 0.000 0.910 27 K CB 0.856 33.349 32.500 -0.011 0.000 0.994 27 K HN 0.454 nan 8.250 nan 0.000 0.495 28 R N 0.738 121.230 120.500 -0.013 0.000 2.151 28 R HA -0.152 4.188 4.340 0.000 0.000 0.220 28 R C 0.385 176.659 176.300 -0.044 0.000 1.120 28 R CA 2.192 58.280 56.100 -0.020 0.000 0.882 28 R CB -0.464 29.815 30.300 -0.034 0.000 0.806 28 R HN 0.763 nan 8.270 nan 0.000 0.440 29 D N 0.619 120.950 120.400 -0.115 0.000 2.636 29 D HA 0.084 4.724 4.640 0.000 0.000 0.256 29 D C 0.305 176.556 176.300 -0.081 0.000 1.280 29 D CA 0.649 54.526 54.000 -0.206 0.000 0.910 29 D CB -0.151 40.463 40.800 -0.310 0.000 1.045 29 D HN 0.459 nan 8.370 nan 0.000 0.472 30 G N -0.045 108.757 108.800 0.003 0.000 2.714 30 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 30 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 30 G C -0.243 174.707 174.900 0.084 0.000 1.449 30 G CA -0.682 44.437 45.100 0.031 0.000 1.065 30 G HN 0.139 nan 8.290 nan 0.000 0.575 31 K N 0.237 120.656 120.400 0.032 0.000 2.248 31 K HA 0.376 4.696 4.320 0.000 0.000 0.281 31 K C -1.112 175.488 176.600 0.001 0.000 1.054 31 K CA -0.553 55.705 56.287 -0.048 0.000 0.903 31 K CB 0.585 33.040 32.500 -0.075 0.000 1.077 31 K HN 0.507 nan 8.250 nan 0.000 0.474 32 Y N 3.055 123.365 120.300 0.017 0.000 2.419 32 Y HA 0.289 4.839 4.550 0.000 0.000 0.328 32 Y C 1.077 176.955 175.900 -0.036 0.000 1.162 32 Y CA -1.366 56.726 58.100 -0.014 0.000 1.174 32 Y CB 0.410 38.870 38.460 -0.000 0.000 1.228 32 Y HN 0.315 nan 8.280 nan 0.000 0.473 33 I N 0.210 120.828 120.570 0.081 0.000 2.163 33 I HA -0.116 4.054 4.170 0.000 0.000 0.243 33 I C 0.683 176.835 176.117 0.059 0.000 1.085 33 I CA 1.437 62.730 61.300 -0.011 0.000 1.347 33 I CB -0.989 36.910 38.000 -0.169 0.000 1.044 33 I HN 0.904 nan 8.210 nan 0.000 0.408 34 E N 0.328 120.612 120.200 0.140 0.000 2.380 34 E HA 0.206 4.556 4.350 0.000 0.000 0.281 34 E C -1.068 175.665 176.600 0.221 0.000 0.999 34 E CA -0.657 55.883 56.400 0.234 0.000 0.800 34 E CB 2.192 32.000 29.700 0.179 0.000 1.228 34 E HN 0.029 nan 8.360 nan 0.000 0.436 35 K N 4.870 125.424 120.400 0.256 0.000 2.248 35 K HA 0.283 4.603 4.320 0.000 0.000 0.281 35 K C 1.000 177.633 176.600 0.056 0.000 1.054 35 K CA -0.186 56.102 56.287 0.002 0.000 0.903 35 K CB 0.516 33.049 32.500 0.055 0.000 1.077 35 K HN 0.568 nan 8.250 nan 0.000 0.474 36 I N 0.312 120.888 120.570 0.011 0.000 3.339 36 I HA 0.382 4.552 4.170 0.000 0.000 0.285 36 I C 0.731 176.873 176.117 0.042 0.000 1.201 36 I CA -0.203 61.133 61.300 0.060 0.000 1.434 36 I CB 0.593 38.631 38.000 0.063 0.000 1.152 36 I HN 0.615 nan 8.210 nan 0.000 0.443 37 G N 0.344 109.160 108.800 0.027 0.000 2.489 37 G HA2 0.492 4.452 3.960 0.000 0.000 0.305 37 G HA3 0.492 4.452 3.960 0.000 0.000 0.305 37 G C -1.847 173.115 174.900 0.104 0.000 1.311 37 G CA -0.288 44.820 45.100 0.013 0.000 0.813 37 G HN 0.347 nan 8.290 nan 0.000 0.480 38 Y N -1.990 118.373 120.300 0.104 0.000 2.790 38 Y HA 0.905 5.455 4.550 0.000 0.000 0.323 38 Y C -1.031 175.049 175.900 0.300 0.000 1.230 38 Y CA -2.111 56.089 58.100 0.167 0.000 1.121 38 Y CB 1.870 40.404 38.460 0.124 0.000 1.328 38 Y HN 1.163 nan 8.280 nan 0.000 0.514 39 Y N 0.236 120.764 120.300 0.381 0.000 2.573 39 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 39 Y C -2.584 173.483 175.900 0.279 0.000 1.170 39 Y CA -1.442 56.837 58.100 0.297 0.000 1.078 39 Y CB 1.901 40.466 38.460 0.174 0.000 1.341 39 Y HN 0.841 nan 8.280 nan 0.000 0.459 40 D N 6.889 126.999 120.400 -0.484 0.000 2.593 40 D HA 0.441 5.082 4.640 0.000 0.000 0.251 40 D C -2.291 173.266 176.300 -1.239 0.000 1.140 40 D CA -2.441 51.097 54.000 -0.770 0.000 0.855 40 D CB 2.926 43.499 40.800 -0.379 0.000 1.267 40 D HN 0.390 nan 8.370 nan 0.000 0.532 41 P HA 0.024 nan 4.420 nan 0.000 0.226 41 P C 0.884 177.854 177.300 -0.550 0.000 1.161 41 P CA 0.308 62.973 63.100 -0.725 0.000 0.804 41 P CB 0.721 32.192 31.700 -0.382 0.000 0.829 42 R N 0.516 120.722 120.500 -0.489 0.000 2.275 42 R HA 0.095 4.435 4.340 0.000 0.000 0.199 42 R C 0.976 177.023 176.300 -0.423 0.000 0.989 42 R CA 0.212 56.105 56.100 -0.344 0.000 1.016 42 R CB -0.331 29.849 30.300 -0.199 0.000 0.918 42 R HN 0.155 nan 8.270 nan 0.000 0.473 43 K N -0.739 119.226 120.400 -0.725 0.000 3.363 43 K HA -0.213 4.107 4.320 0.000 0.000 0.313 43 K C 1.094 177.565 176.600 -0.216 0.000 1.259 43 K CA 1.401 57.173 56.287 -0.858 0.000 0.942 43 K CB -1.975 30.046 32.500 -0.800 0.000 1.229 43 K HN 0.441 nan 8.250 nan 0.000 0.440 44 T N -2.166 112.304 114.554 -0.141 0.000 2.918 44 T HA -0.177 4.173 4.350 0.000 0.000 0.271 44 T C 0.965 175.710 174.700 0.076 0.000 1.104 44 T CA 1.725 63.820 62.100 -0.009 0.000 1.114 44 T CB -0.168 68.708 68.868 0.013 0.000 0.855 44 T HN 0.370 nan 8.240 nan 0.000 0.518 45 T N 2.122 116.759 114.554 0.137 0.000 2.824 45 T HA 0.421 4.771 4.350 0.000 0.000 0.280 45 T C -1.735 173.161 174.700 0.327 0.000 0.995 45 T CA -2.164 60.066 62.100 0.216 0.000 1.009 45 T CB 1.776 70.793 68.868 0.248 0.000 0.955 45 T HN -0.088 nan 8.240 nan 0.000 0.452 46 P HA 0.007 nan 4.420 nan 0.000 0.222 46 P C 0.179 177.560 177.300 0.137 0.000 1.147 46 P CA 0.959 64.169 63.100 0.184 0.000 0.790 46 P CB 0.299 32.063 31.700 0.107 0.000 0.780 47 D N -0.187 120.311 120.400 0.163 0.000 2.502 47 D HA 0.056 4.696 4.640 0.000 0.000 0.301 47 D C 0.496 176.911 176.300 0.190 0.000 1.202 47 D CA -0.706 53.332 54.000 0.065 0.000 0.878 47 D CB 0.239 41.087 40.800 0.080 0.000 1.062 47 D HN 0.040 nan 8.370 nan 0.000 0.499 48 W N 1.012 122.392 121.300 0.133 0.000 1.705 48 W HA 0.239 4.900 4.660 0.000 0.000 0.634 48 W C 0.654 177.238 176.519 0.108 0.000 1.570 48 W CA -0.738 56.709 57.345 0.170 0.000 1.631 48 W CB -1.329 28.173 29.460 0.069 0.000 3.266 48 W HN 0.012 nan 8.180 nan 0.000 0.778 49 L N 2.044 123.599 121.223 0.553 0.000 4.428 49 L HA -0.225 4.115 4.340 0.000 0.000 0.481 49 L C 0.351 177.137 176.870 -0.141 0.000 1.041 49 L CA 0.609 55.627 54.840 0.296 0.000 0.595 49 L CB -1.220 41.063 42.059 0.373 0.000 1.311 49 L HN 0.352 nan 8.230 nan 0.000 0.702 50 K N 1.859 121.999 120.400 -0.434 0.000 2.098 50 K HA 0.716 5.036 4.320 0.000 0.000 0.258 50 K C -0.784 175.585 176.600 -0.384 0.000 0.973 50 K CA -0.517 55.471 56.287 -0.498 0.000 0.898 50 K CB 1.580 33.614 32.500 -0.776 0.000 1.057 50 K HN 0.227 nan 8.250 nan 0.000 0.447 51 V N 1.260 121.049 119.914 -0.210 0.000 3.181 51 V HA 0.236 4.356 4.120 0.000 0.000 0.308 51 V C -0.857 175.201 176.094 -0.061 0.000 1.214 51 V CA -0.867 61.364 62.300 -0.116 0.000 1.053 51 V CB 2.117 33.895 31.823 -0.076 0.000 1.069 51 V HN 0.827 nan 8.190 nan 0.000 0.441 52 D N 1.107 121.496 120.400 -0.019 0.000 2.634 52 D HA 0.169 4.810 4.640 0.000 0.000 0.318 52 D C 1.159 177.467 176.300 0.014 0.000 1.226 52 D CA -0.000 54.005 54.000 0.009 0.000 0.899 52 D CB 1.343 42.168 40.800 0.042 0.000 1.025 52 D HN 0.447 nan 8.370 nan 0.000 0.501 53 V N 0.418 120.327 119.914 -0.008 0.000 2.613 53 V HA -0.301 3.819 4.120 0.000 0.000 0.259 53 V C 1.638 177.727 176.094 -0.008 0.000 1.099 53 V CA 1.573 63.863 62.300 -0.017 0.000 1.115 53 V CB -0.633 31.176 31.823 -0.023 0.000 0.686 53 V HN 0.297 nan 8.190 nan 0.000 0.481 54 E N 0.429 120.631 120.200 0.003 0.000 2.008 54 E HA -0.118 4.232 4.350 0.000 0.000 0.191 54 E C 2.525 179.135 176.600 0.016 0.000 0.986 54 E CA 1.272 57.673 56.400 0.001 0.000 0.807 54 E CB -0.296 29.401 29.700 -0.004 0.000 0.766 54 E HN 0.501 nan 8.360 nan 0.000 0.450 55 R N 0.728 121.248 120.500 0.034 0.000 2.073 55 R HA -0.093 4.247 4.340 0.000 0.000 0.234 55 R C 2.484 178.892 176.300 0.180 0.000 1.134 55 R CA 1.102 57.237 56.100 0.058 0.000 0.952 55 R CB -0.747 29.630 30.300 0.128 0.000 0.850 55 R HN 0.165 nan 8.270 nan 0.000 0.433 56 A N 1.849 124.782 122.820 0.189 0.000 1.929 56 A HA -0.266 4.054 4.320 0.000 0.000 0.221 56 A C 2.248 179.896 177.584 0.107 0.000 1.211 56 A CA 1.681 53.826 52.037 0.180 0.000 0.657 56 A CB -0.533 18.489 19.000 0.037 0.000 0.827 56 A HN 0.184 nan 8.150 nan 0.000 0.462 57 R N -1.896 118.617 120.500 0.022 0.000 2.080 57 R HA -0.198 4.142 4.340 0.000 0.000 0.236 57 R C 2.068 178.362 176.300 -0.009 0.000 1.137 57 R CA 1.981 58.063 56.100 -0.031 0.000 0.943 57 R CB -1.202 29.077 30.300 -0.035 0.000 0.846 57 R HN 0.760 nan 8.270 nan 0.000 0.431 58 Y N 0.190 120.400 120.300 -0.149 0.000 2.002 58 Y HA -0.345 4.205 4.550 0.000 0.000 0.268 58 Y C 2.193 177.945 175.900 -0.247 0.000 1.177 58 Y CA 2.224 60.160 58.100 -0.274 0.000 1.111 58 Y CB -1.042 37.130 38.460 -0.480 0.000 0.952 58 Y HN 0.095 nan 8.280 nan 0.000 0.491 59 W N 0.324 121.739 121.300 0.192 0.000 2.325 59 W HA -0.243 4.417 4.660 0.000 0.000 0.299 59 W C 2.361 178.831 176.519 -0.081 0.000 1.215 59 W CA 1.378 58.758 57.345 0.058 0.000 1.244 59 W CB -0.630 28.922 29.460 0.153 0.000 1.140 59 W HN 0.144 nan 8.180 nan 0.000 0.523 60 L N 0.229 121.521 121.223 0.116 0.000 2.217 60 L HA -0.165 4.176 4.340 0.000 0.000 0.211 60 L C 2.606 179.450 176.870 -0.045 0.000 1.107 60 L CA 1.488 56.341 54.840 0.021 0.000 0.783 60 L CB -0.877 41.151 42.059 -0.052 0.000 0.919 60 L HN 0.014 nan 8.230 nan 0.000 0.442 61 S N -0.661 114.966 115.700 -0.121 0.000 2.446 61 S HA -0.063 4.407 4.470 0.000 0.000 0.225 61 S C 1.665 176.149 174.600 -0.193 0.000 1.016 61 S CA 0.643 58.751 58.200 -0.154 0.000 0.943 61 S CB -0.398 62.691 63.200 -0.185 0.000 0.786 61 S HN 0.295 nan 8.310 nan 0.000 0.508 62 V N -2.125 117.623 119.914 -0.276 0.000 3.608 62 V HA 0.687 4.807 4.120 0.000 0.000 0.269 62 V C 1.539 177.590 176.094 -0.071 0.000 1.245 62 V CA 0.487 62.638 62.300 -0.249 0.000 1.138 62 V CB -0.695 30.853 31.823 -0.458 0.000 0.841 62 V HN 0.703 nan 8.190 nan 0.000 0.451 63 G N -0.442 108.345 108.800 -0.021 0.000 2.336 63 G HA2 0.017 3.977 3.960 0.000 0.000 0.194 63 G HA3 0.017 3.977 3.960 0.000 0.000 0.194 63 G C 0.580 175.518 174.900 0.063 0.000 0.999 63 G CA -0.020 45.095 45.100 0.025 0.000 0.669 63 G HN 1.438 nan 8.290 nan 0.000 0.482 64 A N 0.157 123.047 122.820 0.116 0.000 2.577 64 A HA 0.490 4.810 4.320 0.000 0.000 0.233 64 A C 0.426 178.055 177.584 0.076 0.000 1.076 64 A CA 0.977 53.086 52.037 0.120 0.000 0.767 64 A CB 0.186 19.305 19.000 0.198 0.000 1.017 64 A HN 0.460 nan 8.150 nan 0.000 0.511 65 Q N 0.396 120.229 119.800 0.055 0.000 2.372 65 Q HA 0.572 4.912 4.340 0.000 0.000 0.273 65 Q C -2.822 173.204 176.000 0.043 0.000 1.078 65 Q CA -1.550 54.283 55.803 0.050 0.000 0.806 65 Q CB 2.722 31.485 28.738 0.041 0.000 1.332 65 Q HN 0.643 nan 8.270 nan 0.000 0.435 66 P HA 0.277 nan 4.420 nan 0.000 0.296 66 P C -0.770 176.555 177.300 0.041 0.000 1.310 66 P CA -0.454 62.678 63.100 0.053 0.000 0.900 66 P CB 1.361 33.117 31.700 0.094 0.000 1.111 67 T N 1.571 116.140 114.554 0.025 0.000 2.916 67 T HA 0.042 4.392 4.350 0.000 0.000 0.303 67 T C 1.209 175.914 174.700 0.009 0.000 1.025 67 T CA -0.131 61.978 62.100 0.015 0.000 1.142 67 T CB 0.097 68.971 68.868 0.009 0.000 0.947 67 T HN 0.371 nan 8.240 nan 0.000 0.544 68 D N 2.481 122.883 120.400 0.004 0.000 2.116 68 D HA -0.123 4.517 4.640 0.000 0.000 0.193 68 D C 2.130 178.415 176.300 -0.026 0.000 0.998 68 D CA 1.834 55.829 54.000 -0.008 0.000 0.836 68 D CB -0.476 40.317 40.800 -0.012 0.000 0.951 68 D HN 0.764 nan 8.370 nan 0.000 0.449 69 T N -2.016 112.519 114.554 -0.031 0.000 3.496 69 T HA 0.402 4.752 4.350 0.000 0.000 0.253 69 T C 1.029 175.678 174.700 -0.085 0.000 1.134 69 T CA 0.515 62.582 62.100 -0.054 0.000 0.993 69 T CB 0.243 69.083 68.868 -0.046 0.000 1.018 69 T HN 0.144 nan 8.240 nan 0.000 0.571 70 A N 1.774 124.556 122.820 -0.063 0.000 2.167 70 A HA 0.279 4.599 4.320 0.000 0.000 0.184 70 A C 2.071 179.636 177.584 -0.032 0.000 1.675 70 A CA 0.054 52.044 52.037 -0.078 0.000 1.215 70 A CB 0.069 19.045 19.000 -0.040 0.000 1.427 70 A HN 0.493 nan 8.150 nan 0.000 0.457 71 R N 0.693 121.205 120.500 0.019 0.000 2.148 71 R HA 0.000 4.340 4.340 0.000 0.000 0.227 71 R C 2.018 178.360 176.300 0.069 0.000 1.103 71 R CA 1.244 57.416 56.100 0.119 0.000 0.983 71 R CB -0.543 29.829 30.300 0.120 0.000 0.874 71 R HN 0.435 nan 8.270 nan 0.000 0.451 72 R N 1.391 121.873 120.500 -0.031 0.000 2.115 72 R HA -0.161 4.179 4.340 0.000 0.000 0.239 72 R C 1.560 177.834 176.300 -0.044 0.000 1.133 72 R CA 1.958 58.019 56.100 -0.065 0.000 0.935 72 R CB -0.415 29.832 30.300 -0.088 0.000 0.853 72 R HN 0.271 nan 8.270 nan 0.000 0.433 73 L N 1.243 122.409 121.223 -0.094 0.000 2.642 73 L HA -0.083 4.257 4.340 0.000 0.000 0.236 73 L C 1.683 178.549 176.870 -0.007 0.000 1.169 73 L CA 1.008 55.782 54.840 -0.110 0.000 0.851 73 L CB -0.196 41.695 42.059 -0.280 0.000 0.968 73 L HN 0.283 nan 8.230 nan 0.000 0.453 74 L N -1.884 119.404 121.223 0.108 0.000 2.609 74 L HA 0.162 4.502 4.340 0.000 0.000 0.230 74 L C 2.474 179.613 176.870 0.449 0.000 1.087 74 L CA 0.093 55.085 54.840 0.253 0.000 0.874 74 L CB -0.112 42.153 42.059 0.343 0.000 1.114 74 L HN 0.163 nan 8.230 nan 0.000 0.488 75 R N 0.243 120.886 120.500 0.239 0.000 2.112 75 R HA -0.020 4.320 4.340 0.000 0.000 0.216 75 R C 2.130 178.456 176.300 0.044 0.000 1.080 75 R CA 0.755 56.891 56.100 0.060 0.000 0.996 75 R CB 0.183 30.376 30.300 -0.180 0.000 0.902 75 R HN 0.303 nan 8.270 nan 0.000 0.449 76 Q N -0.087 119.724 119.800 0.019 0.000 2.016 76 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 76 Q C 1.790 177.788 176.000 -0.004 0.000 0.978 76 Q CA 1.684 57.486 55.803 -0.001 0.000 0.833 76 Q CB -0.060 28.675 28.738 -0.005 0.000 0.895 76 Q HN 0.383 nan 8.270 nan 0.000 0.427 77 A N 0.659 123.478 122.820 -0.002 0.000 2.239 77 A HA 0.176 4.496 4.320 0.000 0.000 0.209 77 A C 0.978 178.577 177.584 0.025 0.000 1.171 77 A CA 0.550 52.576 52.037 -0.018 0.000 0.768 77 A CB -0.952 18.027 19.000 -0.036 0.000 0.790 77 A HN 0.426 nan 8.150 nan 0.000 0.478 78 G N -0.688 108.156 108.800 0.074 0.000 2.318 78 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 78 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 78 G C 0.458 175.432 174.900 0.124 0.000 0.329 78 G CA 0.393 45.573 45.100 0.133 0.000 1.034 78 G HN 0.694 nan 8.290 nan 0.000 0.438 79 V N 2.763 122.778 119.914 0.170 0.000 3.379 79 V HA 0.105 4.225 4.120 0.000 0.000 0.249 79 V C 2.280 178.344 176.094 -0.050 0.000 1.184 79 V CA 1.193 63.479 62.300 -0.024 0.000 1.106 79 V CB -0.467 31.247 31.823 -0.182 0.000 0.826 79 V HN 0.577 nan 8.190 nan 0.000 0.465 80 F N 0.642 120.590 119.950 -0.003 0.000 2.234 80 F HA 0.033 4.560 4.527 0.000 0.000 0.299 80 F C 1.558 177.356 175.800 -0.004 0.000 1.087 80 F CA 0.328 58.327 58.000 -0.002 0.000 1.340 80 F CB -0.770 38.227 39.000 -0.005 0.000 1.031 80 F HN 0.017 nan 8.300 nan 0.000 0.500 81 R N 2.149 122.773 120.500 0.206 0.000 1.568 81 R HA -0.263 4.077 4.340 0.000 0.000 0.169 81 R C 1.106 177.451 176.300 0.075 0.000 0.451 81 R CA 0.210 56.373 56.100 0.104 0.000 0.345 81 R CB -1.258 29.080 30.300 0.063 0.000 1.666 81 R HN 0.487 nan 8.270 nan 0.000 0.572 82 Q N 1.660 121.509 119.800 0.081 0.000 2.518 82 Q HA -0.132 4.208 4.340 0.000 0.000 0.217 82 Q C -0.468 175.551 176.000 0.033 0.000 0.974 82 Q CA 0.425 56.261 55.803 0.055 0.000 0.971 82 Q CB 0.071 28.843 28.738 0.055 0.000 0.988 82 Q HN 0.562 nan 8.270 nan 0.000 0.536 83 E N -2.432 117.786 120.200 0.029 0.000 8.995 83 E HA -0.202 4.148 4.350 0.000 0.000 0.298 83 E C -1.055 175.553 176.600 0.014 0.000 1.447 83 E CA 0.980 57.390 56.400 0.018 0.000 2.523 83 E CB -1.320 28.387 29.700 0.013 0.000 1.154 83 E HN 0.418 nan 8.360 nan 0.000 0.427 84 A N 0.000 122.825 122.820 0.009 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486