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_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.023 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 I N -0.426 120.134 120.570 -0.017 0.000 2.354 3 I HA 0.550 4.720 4.170 0.000 0.000 0.286 3 I C 0.211 176.325 176.117 -0.005 0.000 1.007 3 I CA -0.733 60.562 61.300 -0.008 0.000 1.167 3 I CB 1.425 39.423 38.000 -0.003 0.000 1.320 3 I HN 0.359 nan 8.210 nan 0.000 0.458 4 T N 1.925 116.477 114.554 -0.004 0.000 2.934 4 T HA 0.117 4.467 4.350 0.000 0.000 0.306 4 T C 0.964 175.665 174.700 0.000 0.000 1.042 4 T CA -0.328 61.770 62.100 -0.002 0.000 1.145 4 T CB 0.827 69.694 68.868 -0.002 0.000 0.982 4 T HN 0.792 nan 8.240 nan 0.000 0.544 5 K N 2.106 122.506 120.400 0.000 0.000 2.173 5 K HA -0.231 4.090 4.320 0.000 0.000 0.207 5 K C 2.026 178.628 176.600 0.004 0.000 1.046 5 K CA 2.012 58.301 56.287 0.002 0.000 0.929 5 K CB -0.183 32.318 32.500 0.002 0.000 0.720 5 K HN 0.675 nan 8.250 nan 0.000 0.453 6 E N 1.320 121.522 120.200 0.003 0.000 2.015 6 E HA -0.155 4.195 4.350 0.000 0.000 0.191 6 E C 1.866 178.468 176.600 0.004 0.000 0.991 6 E CA 1.284 57.685 56.400 0.002 0.000 0.802 6 E CB -0.152 29.548 29.700 0.000 0.000 0.759 6 E HN 0.314 nan 8.360 nan 0.000 0.447 7 E N 0.818 121.021 120.200 0.005 0.000 2.136 7 E HA -0.313 4.038 4.350 0.000 0.000 0.202 7 E C 2.028 178.637 176.600 0.015 0.000 1.019 7 E CA 1.520 57.925 56.400 0.008 0.000 0.819 7 E CB -0.168 29.538 29.700 0.009 0.000 0.739 7 E HN 0.143 nan 8.360 nan 0.000 0.458 8 K N 0.580 120.989 120.400 0.015 0.000 1.991 8 K HA -0.243 4.077 4.320 0.000 0.000 0.212 8 K C 2.306 178.920 176.600 0.024 0.000 1.049 8 K CA 1.557 57.857 56.287 0.021 0.000 0.932 8 K CB 0.066 32.575 32.500 0.015 0.000 0.717 8 K HN -0.021 nan 8.250 nan 0.000 0.441 9 Q N 1.064 120.872 119.800 0.014 0.000 2.062 9 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 9 Q C 2.070 178.073 176.000 0.005 0.000 0.996 9 Q CA 1.805 57.615 55.803 0.010 0.000 0.859 9 Q CB -0.553 28.188 28.738 0.005 0.000 0.920 9 Q HN 0.234 nan 8.270 nan 0.000 0.415 10 K N 0.643 121.042 120.400 -0.001 0.000 2.077 10 K HA -0.172 4.148 4.320 0.000 0.000 0.213 10 K C 1.989 178.574 176.600 -0.025 0.000 1.051 10 K CA 1.714 57.991 56.287 -0.017 0.000 0.929 10 K CB -0.512 31.981 32.500 -0.013 0.000 0.715 10 K HN 0.102 nan 8.250 nan 0.000 0.451 11 V N 0.896 120.822 119.914 0.020 0.000 2.270 11 V HA -0.233 3.887 4.120 0.000 0.000 0.245 11 V C 2.306 178.460 176.094 0.100 0.000 1.043 11 V CA 2.090 64.441 62.300 0.085 0.000 1.014 11 V CB -0.476 31.436 31.823 0.148 0.000 0.645 11 V HN 0.295 nan 8.190 nan 0.000 0.447 12 I N -0.297 120.317 120.570 0.074 0.000 2.076 12 I HA -0.267 3.903 4.170 0.000 0.000 0.237 12 I C 1.678 177.804 176.117 0.015 0.000 1.059 12 I CA 1.403 62.738 61.300 0.059 0.000 1.317 12 I CB -0.572 37.446 38.000 0.030 0.000 1.037 12 I HN 0.277 nan 8.210 nan 0.000 0.398 13 Q N 0.685 120.479 119.800 -0.010 0.000 2.800 13 Q HA -0.080 4.260 4.340 0.000 0.000 0.261 13 Q C 0.563 176.516 176.000 -0.078 0.000 1.093 13 Q CA 0.578 56.363 55.803 -0.030 0.000 0.943 13 Q CB -0.094 28.632 28.738 -0.020 0.000 1.591 13 Q HN 0.415 nan 8.270 nan 0.000 0.429 14 E N -2.065 118.063 120.200 -0.121 0.000 2.586 14 E HA 0.087 4.437 4.350 0.000 0.000 0.225 14 E C 0.110 176.487 176.600 -0.372 0.000 1.064 14 E CA 0.320 56.549 56.400 -0.285 0.000 1.695 14 E CB -0.553 28.895 29.700 -0.420 0.000 2.917 14 E HN 0.298 nan 8.360 nan 0.000 1.096 15 F N 1.474 121.400 119.950 -0.039 0.000 2.622 15 F HA 0.556 5.083 4.527 0.000 0.000 0.288 15 F C 1.195 176.949 175.800 -0.078 0.000 1.120 15 F CA 0.091 58.063 58.000 -0.047 0.000 1.423 15 F CB 0.253 39.228 39.000 -0.041 0.000 1.127 15 F HN 0.037 nan 8.300 nan 0.000 0.588 16 A N 1.143 123.999 122.820 0.059 0.000 2.624 16 A HA -0.092 4.228 4.320 0.000 0.000 0.231 16 A C 1.300 178.797 177.584 -0.145 0.000 1.034 16 A CA -0.135 51.844 52.037 -0.096 0.000 0.754 16 A CB 0.279 19.205 19.000 -0.123 0.000 0.953 16 A HN 0.254 nan 8.150 nan 0.000 0.509 17 R N 0.567 120.876 120.500 -0.319 0.000 2.189 17 R HA 0.064 4.404 4.340 0.000 0.000 0.218 17 R C -0.181 176.061 176.300 -0.098 0.000 1.074 17 R CA 1.053 57.023 56.100 -0.217 0.000 0.991 17 R CB -0.967 29.191 30.300 -0.236 0.000 0.883 17 R HN 0.860 nan 8.270 nan 0.000 0.457 18 F N -3.270 116.702 119.950 0.036 0.000 2.744 18 F HA 0.522 5.049 4.527 0.000 0.000 0.311 18 F C -3.153 172.660 175.800 0.022 0.000 1.144 18 F CA -3.920 54.095 58.000 0.025 0.000 0.938 18 F CB 0.351 39.364 39.000 0.022 0.000 1.292 18 F HN -0.324 nan 8.300 nan 0.000 0.444 19 P HA 0.342 nan 4.420 nan 0.000 0.265 19 P C 0.765 178.269 177.300 0.341 0.000 1.187 19 P CA 2.187 65.417 63.100 0.216 0.000 0.766 19 P CB 0.791 32.575 31.700 0.140 0.000 0.820 20 G N 2.109 111.031 108.800 0.204 0.000 2.268 20 G HA2 -0.234 3.727 3.960 0.000 0.000 0.240 20 G HA3 -0.234 3.727 3.960 0.000 0.000 0.240 20 G C 0.305 175.336 174.900 0.219 0.000 1.010 20 G CA 0.047 45.277 45.100 0.217 0.000 0.618 20 G HN 0.647 nan 8.290 nan 0.000 0.516 21 D N 2.084 122.539 120.400 0.092 0.000 2.357 21 D HA 0.389 5.029 4.640 0.000 0.000 0.265 21 D C 1.642 177.877 176.300 -0.108 0.000 1.334 21 D CA 0.956 54.812 54.000 -0.239 0.000 0.984 21 D CB 0.138 40.335 40.800 -1.004 0.000 1.077 21 D HN 0.462 nan 8.370 nan 0.000 0.514 22 T N 0.186 114.730 114.554 -0.016 0.000 3.174 22 T HA 0.458 4.808 4.350 0.000 0.000 0.269 22 T C 0.915 175.610 174.700 -0.008 0.000 1.017 22 T CA -0.071 62.026 62.100 -0.006 0.000 0.899 22 T CB 0.796 69.675 68.868 0.019 0.000 1.077 22 T HN 0.230 nan 8.240 nan 0.000 0.552 23 G N 0.982 109.769 108.800 -0.021 0.000 2.851 23 G HA2 0.544 4.504 3.960 0.000 0.000 0.208 23 G HA3 0.544 4.504 3.960 0.000 0.000 0.208 23 G C -0.013 174.868 174.900 -0.031 0.000 1.894 23 G CA 0.214 45.307 45.100 -0.013 0.000 0.732 23 G HN 0.845 nan 8.290 nan 0.000 0.802 24 S N -2.024 113.663 115.700 -0.023 0.000 3.722 24 S HA -0.214 4.256 4.470 0.000 0.000 0.687 24 S C 1.483 176.081 174.600 -0.003 0.000 1.930 24 S CA 2.137 60.325 58.200 -0.020 0.000 2.028 24 S CB -1.257 61.894 63.200 -0.082 0.000 0.336 24 S HN 1.876 nan 8.310 nan 0.000 1.368 25 T N -0.648 113.922 114.554 0.026 0.000 2.904 25 T HA 0.200 4.550 4.350 0.000 0.000 0.243 25 T C 1.470 176.162 174.700 -0.014 0.000 1.024 25 T CA 1.221 63.344 62.100 0.039 0.000 1.158 25 T CB -0.822 68.123 68.868 0.128 0.000 0.867 25 T HN 0.717 nan 8.240 nan 0.000 0.429 26 E N 0.764 120.952 120.200 -0.021 0.000 2.301 26 E HA -0.110 4.241 4.350 0.000 0.000 0.202 26 E C 2.031 178.555 176.600 -0.128 0.000 1.017 26 E CA 1.157 57.509 56.400 -0.081 0.000 0.831 26 E CB -0.366 29.326 29.700 -0.013 0.000 0.742 26 E HN 0.407 nan 8.360 nan 0.000 0.491 27 V N -0.025 119.854 119.914 -0.059 0.000 2.374 27 V HA -0.181 3.939 4.120 0.000 0.000 0.241 27 V C 2.092 178.152 176.094 -0.056 0.000 1.034 27 V CA 1.388 63.669 62.300 -0.033 0.000 1.037 27 V CB -0.361 31.452 31.823 -0.017 0.000 0.682 27 V HN 0.218 nan 8.190 nan 0.000 0.463 28 Q N -0.308 119.463 119.800 -0.047 0.000 2.061 28 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 28 Q C 2.355 178.316 176.000 -0.066 0.000 0.984 28 Q CA 2.004 57.782 55.803 -0.043 0.000 0.846 28 Q CB -0.490 28.230 28.738 -0.030 0.000 0.902 28 Q HN 0.482 nan 8.270 nan 0.000 0.421 29 V N 1.079 120.938 119.914 -0.092 0.000 2.215 29 V HA -0.388 3.732 4.120 0.000 0.000 0.249 29 V C 2.289 178.281 176.094 -0.169 0.000 1.054 29 V CA 2.224 64.450 62.300 -0.125 0.000 1.012 29 V CB -1.110 30.614 31.823 -0.166 0.000 0.639 29 V HN 0.520 nan 8.190 nan 0.000 0.448 30 A N -0.493 122.151 122.820 -0.294 0.000 1.849 30 A HA -0.239 4.081 4.320 0.000 0.000 0.217 30 A C 2.215 179.749 177.584 -0.082 0.000 1.202 30 A CA 2.199 54.066 52.037 -0.283 0.000 0.629 30 A CB -0.975 17.758 19.000 -0.446 0.000 0.834 30 A HN 0.436 nan 8.150 nan 0.000 0.447 31 L N -0.568 120.631 121.223 -0.039 0.000 2.211 31 L HA -0.211 4.129 4.340 0.000 0.000 0.216 31 L C 2.324 179.185 176.870 -0.016 0.000 1.092 31 L CA 1.781 56.619 54.840 -0.004 0.000 0.767 31 L CB -0.989 41.069 42.059 -0.003 0.000 0.894 31 L HN 0.483 nan 8.230 nan 0.000 0.437 32 L N -1.645 119.557 121.223 -0.035 0.000 2.062 32 L HA -0.170 4.170 4.340 0.000 0.000 0.202 32 L C 2.382 179.237 176.870 -0.025 0.000 1.079 32 L CA 1.330 56.152 54.840 -0.029 0.000 0.755 32 L CB -0.763 41.274 42.059 -0.035 0.000 0.913 32 L HN 0.152 nan 8.230 nan 0.000 0.445 33 T N 0.821 115.352 114.554 -0.040 0.000 2.572 33 T HA -0.361 3.989 4.350 0.000 0.000 0.258 33 T C 1.672 176.367 174.700 -0.008 0.000 1.154 33 T CA 2.325 64.407 62.100 -0.030 0.000 1.157 33 T CB -0.675 68.166 68.868 -0.046 0.000 0.856 33 T HN 0.115 nan 8.240 nan 0.000 0.443 34 L N 1.018 122.242 121.223 0.002 0.000 1.952 34 L HA -0.239 4.102 4.340 0.000 0.000 0.231 34 L C 2.643 179.519 176.870 0.010 0.000 1.088 34 L CA 2.099 56.948 54.840 0.015 0.000 0.802 34 L CB -0.514 41.559 42.059 0.024 0.000 0.903 34 L HN 0.177 nan 8.230 nan 0.000 0.439 35 R N -0.715 119.788 120.500 0.005 0.000 2.165 35 R HA -0.265 4.075 4.340 0.000 0.000 0.254 35 R C 2.202 178.506 176.300 0.007 0.000 1.153 35 R CA 2.306 58.407 56.100 0.002 0.000 0.971 35 R CB -0.743 29.554 30.300 -0.004 0.000 0.878 35 R HN 0.504 nan 8.270 nan 0.000 0.449 36 I N 0.625 121.197 120.570 0.004 0.000 2.110 36 I HA -0.306 3.864 4.170 0.000 0.000 0.236 36 I C 1.898 178.027 176.117 0.019 0.000 1.068 36 I CA 1.621 62.925 61.300 0.007 0.000 1.333 36 I CB -0.487 37.510 38.000 -0.005 0.000 1.054 36 I HN 0.324 nan 8.210 nan 0.000 0.402 37 N N 0.458 119.168 118.700 0.017 0.000 2.060 37 N HA -0.229 4.511 4.740 0.000 0.000 0.195 37 N C 1.926 177.457 175.510 0.035 0.000 1.028 37 N CA 1.030 54.095 53.050 0.024 0.000 0.861 37 N CB -0.190 38.309 38.487 0.021 0.000 1.029 37 N HN 0.268 nan 8.380 nan 0.000 0.428 38 R N 1.014 121.533 120.500 0.031 0.000 2.119 38 R HA -0.121 4.220 4.340 0.000 0.000 0.246 38 R C 2.170 178.508 176.300 0.063 0.000 1.146 38 R CA 0.839 56.961 56.100 0.036 0.000 0.962 38 R CB -0.937 29.374 30.300 0.019 0.000 0.863 38 R HN 0.357 nan 8.270 nan 0.000 0.442 39 L N 1.145 122.406 121.223 0.064 0.000 2.095 39 L HA -0.098 4.242 4.340 0.000 0.000 0.204 39 L C 2.395 179.340 176.870 0.126 0.000 1.080 39 L CA 2.036 56.943 54.840 0.111 0.000 0.759 39 L CB -0.964 41.141 42.059 0.077 0.000 0.914 39 L HN 0.218 nan 8.230 nan 0.000 0.439 40 S N -0.302 115.445 115.700 0.078 0.000 2.359 40 S HA -0.282 4.189 4.470 0.000 0.000 0.224 40 S C 1.855 176.491 174.600 0.060 0.000 1.035 40 S CA 1.585 59.825 58.200 0.068 0.000 1.018 40 S CB -0.455 62.775 63.200 0.049 0.000 0.876 40 S HN 0.478 nan 8.310 nan 0.000 0.448 41 E N 1.383 121.622 120.200 0.066 0.000 2.058 41 E HA -0.234 4.116 4.350 0.000 0.000 0.194 41 E C 1.960 178.610 176.600 0.082 0.000 0.997 41 E CA 1.993 58.431 56.400 0.064 0.000 0.801 41 E CB -0.827 28.910 29.700 0.063 0.000 0.746 41 E HN 0.888 nan 8.360 nan 0.000 0.450 42 H N -0.049 119.034 119.070 0.021 0.000 2.352 42 H HA -0.060 4.497 4.556 0.000 0.000 0.299 42 H C 1.845 177.203 175.328 0.050 0.000 1.097 42 H CA 2.058 58.108 56.048 0.003 0.000 1.311 42 H CB -0.389 29.343 29.762 -0.051 0.000 1.377 42 H HN 0.250 nan 8.280 nan 0.000 0.504 43 L N -0.092 120.978 121.223 -0.254 0.000 2.395 43 L HA -0.040 4.300 4.340 0.000 0.000 0.218 43 L C 2.514 179.319 176.870 -0.109 0.000 1.130 43 L CA 0.953 55.638 54.840 -0.258 0.000 0.826 43 L CB -0.299 41.735 42.059 -0.042 0.000 0.941 43 L HN 0.286 nan 8.230 nan 0.000 0.451 44 K N -0.210 120.165 120.400 -0.042 0.000 2.365 44 K HA -0.087 4.233 4.320 0.000 0.000 0.199 44 K C 1.663 178.253 176.600 -0.018 0.000 1.045 44 K CA 0.664 56.942 56.287 -0.014 0.000 0.962 44 K CB 0.335 32.842 32.500 0.010 0.000 0.759 44 K HN 0.136 nan 8.250 nan 0.000 0.469 45 V N -0.332 119.581 119.914 -0.001 0.000 2.490 45 V HA -0.014 4.106 4.120 0.000 0.000 0.238 45 V C 0.181 176.245 176.094 -0.049 0.000 1.056 45 V CA 0.642 62.961 62.300 0.031 0.000 1.075 45 V CB -0.219 31.720 31.823 0.193 0.000 0.746 45 V HN 0.179 nan 8.190 nan 0.000 0.479 46 H N 0.854 119.784 119.070 -0.233 0.000 2.640 46 H HA 0.408 4.964 4.556 0.000 0.000 0.297 46 H C 0.606 175.777 175.328 -0.261 0.000 1.073 46 H CA -0.231 55.675 56.048 -0.236 0.000 1.305 46 H CB 0.757 30.354 29.762 -0.275 0.000 1.404 46 H HN 0.226 nan 8.280 nan 0.000 0.459 47 K N 1.664 121.986 120.400 -0.129 0.000 2.370 47 K HA 0.083 4.403 4.320 0.000 0.000 0.194 47 K C 1.026 177.446 176.600 -0.300 0.000 1.070 47 K CA 0.035 56.221 56.287 -0.167 0.000 0.998 47 K CB 0.595 33.027 32.500 -0.114 0.000 0.911 47 K HN 0.127 nan 8.250 nan 0.000 0.533 48 K N 1.387 121.633 120.400 -0.255 0.000 2.525 48 K HA -0.002 4.318 4.320 0.000 0.000 0.192 48 K C 0.009 176.361 176.600 -0.413 0.000 1.029 48 K CA 0.536 56.615 56.287 -0.346 0.000 1.029 48 K CB -0.071 32.353 32.500 -0.126 0.000 0.814 48 K HN 0.070 nan 8.250 nan 0.000 0.503 49 D N 0.969 121.197 120.400 -0.286 0.000 2.500 49 D HA 0.024 4.664 4.640 0.000 0.000 0.219 49 D C 0.703 176.955 176.300 -0.081 0.000 1.137 49 D CA -0.104 53.839 54.000 -0.094 0.000 0.946 49 D CB 0.219 41.050 40.800 0.053 0.000 1.022 49 D HN 0.108 nan 8.370 nan 0.000 0.518 50 H N 2.082 121.271 119.070 0.198 0.000 2.343 50 H HA -0.059 4.497 4.556 0.000 0.000 0.303 50 H C 1.225 176.699 175.328 0.244 0.000 1.068 50 H CA 0.919 57.075 56.048 0.179 0.000 1.359 50 H CB 0.075 29.903 29.762 0.109 0.000 1.402 50 H HN 0.531 nan 8.280 nan 0.000 0.515 51 H N 1.046 120.238 119.070 0.203 0.000 2.292 51 H HA -0.128 4.428 4.556 0.000 0.000 0.292 51 H C 2.426 177.832 175.328 0.130 0.000 1.100 51 H CA 1.861 57.993 56.048 0.140 0.000 1.238 51 H CB -0.511 29.310 29.762 0.097 0.000 1.355 51 H HN 0.159 nan 8.280 nan 0.000 0.484 52 S N -0.458 115.410 115.700 0.279 0.000 2.440 52 S HA -0.227 4.243 4.470 0.000 0.000 0.238 52 S C 1.949 176.662 174.600 0.190 0.000 1.010 52 S CA 1.142 59.462 58.200 0.200 0.000 0.972 52 S CB -0.323 63.012 63.200 0.225 0.000 0.774 52 S HN 0.594 nan 8.310 nan 0.000 0.501 53 H N 1.456 120.598 119.070 0.119 0.000 2.357 53 H HA 0.011 4.568 4.556 0.000 0.000 0.301 53 H C 2.550 177.918 175.328 0.067 0.000 1.082 53 H CA 1.481 57.583 56.048 0.090 0.000 1.342 53 H CB -0.034 29.796 29.762 0.114 0.000 1.389 53 H HN 0.303 nan 8.280 nan 0.000 0.511 54 R N 0.185 120.738 120.500 0.088 0.000 2.112 54 R HA -0.143 4.197 4.340 0.000 0.000 0.242 54 R C 2.603 178.885 176.300 -0.029 0.000 1.137 54 R CA 1.811 57.917 56.100 0.010 0.000 0.944 54 R CB -0.746 29.571 30.300 0.028 0.000 0.857 54 R HN 0.385 nan 8.270 nan 0.000 0.435 55 G N 1.402 110.207 108.800 0.008 0.000 2.491 55 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 55 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 55 G C 1.327 176.205 174.900 -0.036 0.000 1.180 55 G CA 0.970 46.069 45.100 -0.002 0.000 0.774 55 G HN 0.366 nan 8.290 nan 0.000 0.562 56 L N 0.705 121.893 121.223 -0.058 0.000 2.043 56 L HA -0.045 4.295 4.340 0.000 0.000 0.212 56 L C 2.731 179.519 176.870 -0.137 0.000 1.075 56 L CA 1.472 56.255 54.840 -0.096 0.000 0.752 56 L CB -0.554 41.426 42.059 -0.132 0.000 0.891 56 L HN 0.281 nan 8.230 nan 0.000 0.432 57 L N -1.454 119.651 121.223 -0.197 0.000 1.955 57 L HA -0.287 4.053 4.340 0.000 0.000 0.213 57 L C 2.633 179.456 176.870 -0.079 0.000 1.072 57 L CA 2.092 56.838 54.840 -0.155 0.000 0.755 57 L CB -0.691 41.282 42.059 -0.144 0.000 0.888 57 L HN 0.301 nan 8.230 nan 0.000 0.432 58 M N -0.849 118.716 119.600 -0.059 0.000 2.088 58 M HA -0.330 4.150 4.480 0.000 0.000 0.256 58 M C 2.444 178.724 176.300 -0.033 0.000 1.071 58 M CA 2.038 57.317 55.300 -0.036 0.000 1.097 58 M CB -0.579 32.005 32.600 -0.025 0.000 1.315 58 M HN 0.275 nan 8.290 nan 0.000 0.406 59 M N -0.325 119.254 119.600 -0.035 0.000 2.260 59 M HA -0.185 4.296 4.480 0.000 0.000 0.261 59 M C 1.993 178.276 176.300 -0.028 0.000 1.066 59 M CA 1.194 56.477 55.300 -0.029 0.000 1.082 59 M CB -0.479 32.105 32.600 -0.026 0.000 1.388 59 M HN 0.190 nan 8.290 nan 0.000 0.419 60 V N -0.779 119.114 119.914 -0.035 0.000 2.446 60 V HA -0.046 4.074 4.120 0.000 0.000 0.244 60 V C 2.578 178.661 176.094 -0.017 0.000 1.039 60 V CA 1.794 64.079 62.300 -0.026 0.000 1.045 60 V CB -1.740 30.064 31.823 -0.031 0.000 0.681 60 V HN 0.562 nan 8.190 nan 0.000 0.459 61 G N -0.321 108.467 108.800 -0.020 0.000 2.529 61 G HA2 -0.406 3.554 3.960 0.000 0.000 0.219 61 G HA3 -0.406 3.554 3.960 0.000 0.000 0.219 61 G C 1.480 176.374 174.900 -0.009 0.000 1.177 61 G CA 1.538 46.630 45.100 -0.013 0.000 0.773 61 G HN 0.476 nan 8.290 nan 0.000 0.573 62 Q N 0.404 120.195 119.800 -0.014 0.000 1.967 62 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 62 Q C 2.741 178.738 176.000 -0.005 0.000 1.005 62 Q CA 2.106 57.901 55.803 -0.014 0.000 0.862 62 Q CB -0.407 28.320 28.738 -0.019 0.000 0.939 62 Q HN 0.544 nan 8.270 nan 0.000 0.417 63 R N -0.396 120.100 120.500 -0.007 0.000 2.143 63 R HA -0.290 4.050 4.340 0.000 0.000 0.239 63 R C 2.468 178.782 176.300 0.024 0.000 1.126 63 R CA 2.086 58.186 56.100 0.001 0.000 0.927 63 R CB -0.612 29.683 30.300 -0.009 0.000 0.860 63 R HN 0.313 nan 8.270 nan 0.000 0.433 64 R N 1.019 121.532 120.500 0.022 0.000 2.143 64 R HA -0.256 4.084 4.340 0.000 0.000 0.239 64 R C 2.278 178.606 176.300 0.047 0.000 1.126 64 R CA 2.388 58.511 56.100 0.038 0.000 0.927 64 R CB -0.239 30.075 30.300 0.024 0.000 0.860 64 R HN 0.208 nan 8.270 nan 0.000 0.433 65 R N -0.043 120.475 120.500 0.031 0.000 2.132 65 R HA -0.206 4.134 4.340 0.000 0.000 0.233 65 R C 2.367 178.711 176.300 0.073 0.000 1.125 65 R CA 2.092 58.214 56.100 0.036 0.000 0.914 65 R CB -0.988 29.318 30.300 0.010 0.000 0.845 65 R HN 0.169 nan 8.270 nan 0.000 0.431 66 L N 0.638 121.899 121.223 0.063 0.000 2.151 66 L HA -0.226 4.114 4.340 0.000 0.000 0.215 66 L C 2.286 179.254 176.870 0.164 0.000 1.084 66 L CA 1.643 56.548 54.840 0.108 0.000 0.764 66 L CB -0.723 41.368 42.059 0.053 0.000 0.891 66 L HN 0.176 nan 8.230 nan 0.000 0.435 67 L N -1.725 119.579 121.223 0.135 0.000 2.209 67 L HA -0.036 4.304 4.340 0.000 0.000 0.207 67 L C 2.651 179.546 176.870 0.041 0.000 1.094 67 L CA 0.928 55.891 54.840 0.205 0.000 0.790 67 L CB -0.473 41.776 42.059 0.317 0.000 0.932 67 L HN 0.141 nan 8.230 nan 0.000 0.447 68 R N -1.168 119.347 120.500 0.025 0.000 2.096 68 R HA -0.237 4.104 4.340 0.000 0.000 0.235 68 R C 2.407 178.669 176.300 -0.063 0.000 1.127 68 R CA 1.505 57.568 56.100 -0.061 0.000 0.968 68 R CB -0.329 29.970 30.300 -0.002 0.000 0.861 68 R HN 0.325 nan 8.270 nan 0.000 0.440 69 Y N 0.937 121.189 120.300 -0.079 0.000 2.109 69 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 69 Y C 1.933 177.786 175.900 -0.078 0.000 1.131 69 Y CA 1.708 59.769 58.100 -0.065 0.000 1.121 69 Y CB -0.552 37.887 38.460 -0.034 0.000 0.987 69 Y HN 0.076 nan 8.280 nan 0.000 0.495 70 L N 0.380 121.491 121.223 -0.186 0.000 2.127 70 L HA -0.261 4.079 4.340 0.000 0.000 0.211 70 L C 2.448 179.134 176.870 -0.307 0.000 1.089 70 L CA 1.943 56.643 54.840 -0.234 0.000 0.757 70 L CB -0.429 41.656 42.059 0.044 0.000 0.899 70 L HN 0.402 nan 8.230 nan 0.000 0.434 71 Q N 0.399 119.928 119.800 -0.451 0.000 2.030 71 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 71 Q C 2.193 177.970 176.000 -0.372 0.000 0.986 71 Q CA 2.006 57.410 55.803 -0.665 0.000 0.843 71 Q CB -0.124 28.145 28.738 -0.781 0.000 0.904 71 Q HN 0.398 nan 8.270 nan 0.000 0.420 72 R N -0.001 120.309 120.500 -0.316 0.000 2.070 72 R HA -0.119 4.221 4.340 0.000 0.000 0.233 72 R C 2.263 178.411 176.300 -0.253 0.000 1.137 72 R CA 1.348 57.304 56.100 -0.239 0.000 0.945 72 R CB -0.424 29.763 30.300 -0.188 0.000 0.845 72 R HN 0.344 nan 8.270 nan 0.000 0.430 73 E N 1.039 121.006 120.200 -0.388 0.000 1.995 73 E HA -0.169 4.181 4.350 0.000 0.000 0.207 73 E C 0.209 176.699 176.600 -0.183 0.000 1.016 73 E CA 1.269 57.476 56.400 -0.321 0.000 0.865 73 E CB -0.450 28.976 29.700 -0.456 0.000 0.797 73 E HN 0.175 nan 8.360 nan 0.000 0.491 74 D N -0.003 120.302 120.400 -0.157 0.000 2.492 74 D HA 0.140 4.780 4.640 0.000 0.000 0.248 74 D C -2.147 174.124 176.300 -0.048 0.000 1.101 74 D CA -2.182 51.772 54.000 -0.077 0.000 0.840 74 D CB 1.863 42.642 40.800 -0.036 0.000 1.209 74 D HN -0.189 nan 8.370 nan 0.000 0.524 75 P HA -0.020 nan 4.420 nan 0.000 0.245 75 P C 0.583 177.938 177.300 0.090 0.000 1.212 75 P CA 0.402 63.512 63.100 0.016 0.000 0.774 75 P CB 0.763 32.458 31.700 -0.009 0.000 0.999 76 E N 1.062 121.297 120.200 0.059 0.000 2.099 76 E HA -0.000 4.350 4.350 0.000 0.000 0.191 76 E C 2.042 178.684 176.600 0.070 0.000 0.962 76 E CA 0.828 57.263 56.400 0.058 0.000 0.826 76 E CB -0.444 29.276 29.700 0.033 0.000 0.788 76 E HN -0.026 nan 8.360 nan 0.000 0.461 77 R N -0.906 119.636 120.500 0.069 0.000 2.328 77 R HA -0.057 4.283 4.340 0.000 0.000 0.207 77 R C 1.465 177.828 176.300 0.105 0.000 1.056 77 R CA 0.847 56.988 56.100 0.069 0.000 1.016 77 R CB -0.213 30.118 30.300 0.052 0.000 0.872 77 R HN 0.230 nan 8.270 nan 0.000 0.471 78 Y N 0.753 121.039 120.300 -0.024 0.000 2.186 78 Y HA 0.080 4.630 4.550 0.001 0.000 0.286 78 Y C 1.242 177.132 175.900 -0.016 0.000 1.109 78 Y CA 0.688 58.772 58.100 -0.027 0.000 1.099 78 Y CB 0.154 38.594 38.460 -0.034 0.000 1.030 78 Y HN -0.257 nan 8.280 nan 0.000 0.495 79 R N 1.458 121.988 120.500 0.050 0.000 4.510 79 R HA 0.182 4.522 4.340 0.000 0.000 0.170 79 R C -0.437 175.845 176.300 -0.031 0.000 1.906 79 R CA 0.954 57.029 56.100 -0.041 0.000 1.492 79 R CB -0.906 29.420 30.300 0.044 0.000 1.383 79 R HN 0.639 nan 8.270 nan 0.000 0.823 80 A N 1.014 123.797 122.820 -0.061 0.000 2.263 80 A HA -0.099 4.221 4.320 0.000 0.000 0.150 80 A C 0.769 178.344 177.584 -0.015 0.000 1.963 80 A CA -0.232 51.794 52.037 -0.017 0.000 1.452 80 A CB -0.470 18.540 19.000 0.017 0.000 1.568 80 A HN 0.375 nan 8.150 nan 0.000 0.323 81 L N 0.264 121.450 121.223 -0.061 0.000 2.249 81 L HA 0.330 4.670 4.340 0.000 0.000 0.207 81 L C 1.743 178.526 176.870 -0.146 0.000 1.090 81 L CA 1.711 56.506 54.840 -0.075 0.000 0.802 81 L CB -0.111 41.893 42.059 -0.091 0.000 0.947 81 L HN 0.496 nan 8.230 nan 0.000 0.453 82 I N -0.193 120.237 120.570 -0.232 0.000 2.188 82 I HA -0.204 3.966 4.170 0.000 0.000 0.237 82 I C 2.234 178.271 176.117 -0.132 0.000 1.073 82 I CA 1.687 62.839 61.300 -0.247 0.000 1.359 82 I CB -0.512 37.232 38.000 -0.426 0.000 1.083 82 I HN 0.508 nan 8.210 nan 0.000 0.412 83 E N 1.108 121.240 120.200 -0.114 0.000 2.147 83 E HA -0.260 4.090 4.350 0.000 0.000 0.199 83 E C 0.820 177.411 176.600 -0.015 0.000 1.005 83 E CA 1.412 57.779 56.400 -0.056 0.000 0.810 83 E CB 0.003 29.677 29.700 -0.042 0.000 0.736 83 E HN 0.460 nan 8.360 nan 0.000 0.460 84 K N 0.113 120.519 120.400 0.010 0.000 3.127 84 K HA 0.232 4.552 4.320 0.000 0.000 0.236 84 K C 0.254 176.935 176.600 0.136 0.000 1.271 84 K CA -0.081 56.250 56.287 0.074 0.000 1.224 84 K CB 0.629 33.191 32.500 0.103 0.000 1.482 84 K HN 0.141 nan 8.250 nan 0.000 0.435 85 L N -1.350 119.910 121.223 0.060 0.000 5.178 85 L HA 0.074 4.414 4.340 0.000 0.000 0.522 85 L C -0.187 176.682 176.870 -0.002 0.000 0.836 85 L CA 0.046 54.916 54.840 0.051 0.000 2.082 85 L CB 0.652 42.671 42.059 -0.066 0.000 1.748 85 L HN 0.457 nan 8.230 nan 0.000 0.590 86 G N 2.527 111.319 108.800 -0.014 0.000 2.292 86 G HA2 -0.210 3.750 3.960 0.000 0.000 0.221 86 G HA3 -0.210 3.750 3.960 0.000 0.000 0.221 86 G C -0.331 174.547 174.900 -0.037 0.000 0.657 86 G CA 0.798 45.885 45.100 -0.023 0.000 1.036 86 G HN 0.763 nan 8.290 nan 0.000 0.309 87 I N -2.554 117.982 120.570 -0.057 0.000 3.421 87 I HA 0.808 4.978 4.170 0.000 0.000 0.319 87 I C 0.449 176.530 176.117 -0.059 0.000 1.258 87 I CA -1.783 59.483 61.300 -0.056 0.000 0.913 87 I CB 1.287 39.243 38.000 -0.074 0.000 1.328 87 I HN 0.340 nan 8.210 nan 0.000 0.480 88 R N 1.144 121.619 120.500 -0.041 0.000 2.974 88 R HA -0.087 4.253 4.340 0.000 0.000 0.258 88 R C -0.559 175.731 176.300 -0.015 0.000 0.892 88 R CA 0.938 57.025 56.100 -0.021 0.000 0.664 88 R CB -1.766 28.512 30.300 -0.038 0.000 1.478 88 R HN 1.252 nan 8.270 nan 0.000 0.498 89 G N 0.000 108.796 108.800 -0.006 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925