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 1bv4_1_B DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTXXVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF SD 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.421 176.600 -0.298 0.000 0.988 115 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 115 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 116 Y N 1.244 121.242 120.300 -0.504 0.000 2.576 116 Y HA 0.800 5.354 4.550 0.006 0.000 0.346 116 Y C -1.565 173.964 175.900 -0.619 0.000 1.018 116 Y CA -1.242 56.561 58.100 -0.494 0.000 1.050 116 Y CB 1.161 39.541 38.460 -0.134 0.000 1.280 116 Y HN 0.232 nan 8.280 nan 0.000 0.474 117 F N 2.474 122.583 119.950 0.265 0.000 2.532 117 F HA 0.760 5.289 4.527 0.004 0.000 0.321 117 F C -0.364 175.587 175.800 0.252 0.000 1.089 117 F CA -1.152 56.945 58.000 0.161 0.000 0.926 117 F CB 2.236 41.277 39.000 0.069 0.000 1.168 117 F HN 0.393 nan 8.300 nan 0.000 0.459 118 M N 1.840 121.697 119.600 0.429 0.000 2.393 118 M HA 0.414 4.899 4.480 0.007 0.000 0.299 118 M C -0.581 175.868 176.300 0.247 0.000 1.103 118 M CA -0.696 54.809 55.300 0.343 0.000 0.910 118 M CB 2.500 35.341 32.600 0.402 0.000 1.659 118 M HN 0.555 nan 8.290 nan 0.000 0.445 119 S N 1.200 117.006 115.700 0.177 0.000 2.565 119 S HA 0.658 5.132 4.470 0.007 0.000 0.290 119 S C -0.019 174.651 174.600 0.117 0.000 1.150 119 S CA -0.618 57.659 58.200 0.128 0.000 1.058 119 S CB 1.089 64.346 63.200 0.095 0.000 1.032 119 S HN 0.748 nan 8.310 nan 0.000 0.510 120 S N 2.287 118.049 115.700 0.104 0.000 2.655 120 S HA 0.318 4.792 4.470 0.007 0.000 0.265 120 S C 1.365 176.009 174.600 0.073 0.000 1.240 120 S CA -0.142 58.114 58.200 0.093 0.000 0.986 120 S CB 0.834 64.092 63.200 0.095 0.000 0.985 120 S HN 1.188 nan 8.310 nan 0.000 0.562 121 V N -2.122 117.829 119.914 0.061 0.000 2.949 121 V HA 0.363 4.487 4.120 0.007 0.000 0.245 121 V C 0.808 176.926 176.094 0.040 0.000 1.086 121 V CA 0.034 62.362 62.300 0.046 0.000 1.097 121 V CB -0.859 30.987 31.823 0.039 0.000 0.762 121 V HN 0.691 nan 8.190 nan 0.000 0.470 122 R N 0.703 121.231 120.500 0.045 0.000 2.643 122 R HA 0.618 4.962 4.340 0.007 0.000 0.272 122 R C -0.452 175.878 176.300 0.050 0.000 0.995 122 R CA -0.771 55.352 56.100 0.039 0.000 1.032 122 R CB 1.395 31.717 30.300 0.037 0.000 1.126 122 R HN 0.343 nan 8.270 nan 0.000 0.505 123 R N 2.260 122.779 120.500 0.031 0.000 2.404 123 R HA 0.455 4.799 4.340 0.007 0.000 0.291 123 R C 0.000 176.334 176.300 0.055 0.000 1.025 123 R CA -0.253 55.865 56.100 0.032 0.000 0.991 123 R CB 1.278 31.553 30.300 -0.042 0.000 1.053 123 R HN 0.602 nan 8.270 nan 0.000 0.479 124 M N -0.017 119.661 119.600 0.130 0.000 2.682 124 M HA 0.530 5.014 4.480 0.007 0.000 0.272 124 M C -3.009 173.482 176.300 0.317 0.000 1.232 124 M CA -2.492 52.901 55.300 0.156 0.000 0.849 124 M CB 2.458 35.134 32.600 0.126 0.000 1.695 124 M HN 0.165 nan 8.290 nan 0.000 0.481 125 P HA 0.154 nan 4.420 nan 0.000 0.272 125 P C 0.537 177.912 177.300 0.125 0.000 1.240 125 P CA -0.575 62.710 63.100 0.309 0.000 0.791 125 P CB 0.562 32.352 31.700 0.150 0.000 0.978 126 L N 2.621 123.724 121.223 -0.200 0.000 2.043 126 L HA -0.285 4.059 4.340 0.007 0.000 0.212 126 L C 1.701 178.412 176.870 -0.265 0.000 1.075 126 L CA 2.433 56.892 54.840 -0.636 0.000 0.752 126 L CB -1.483 40.184 42.059 -0.654 0.000 0.891 126 L HN 0.404 nan 8.230 nan 0.000 0.432 127 N N -0.622 118.003 118.700 -0.125 0.000 2.104 127 N HA -0.251 4.494 4.740 0.007 0.000 0.190 127 N C 1.825 177.307 175.510 -0.046 0.000 1.024 127 N CA 2.007 55.014 53.050 -0.070 0.000 0.853 127 N CB -0.622 37.846 38.487 -0.030 0.000 1.008 127 N HN 0.372 nan 8.380 nan 0.000 0.424 128 R N -0.121 120.369 120.500 -0.017 0.000 2.090 128 R HA 0.164 4.509 4.340 0.007 0.000 0.228 128 R C 2.360 178.663 176.300 0.005 0.000 1.110 128 R CA 1.037 57.142 56.100 0.008 0.000 0.973 128 R CB -0.440 29.882 30.300 0.038 0.000 0.869 128 R HN 0.383 nan 8.270 nan 0.000 0.440 129 A N 1.891 124.704 122.820 -0.011 0.000 1.865 129 A HA -0.234 4.090 4.320 0.007 0.000 0.217 129 A C 1.953 179.511 177.584 -0.044 0.000 1.191 129 A CA 1.569 53.600 52.037 -0.010 0.000 0.623 129 A CB -0.362 18.601 19.000 -0.061 0.000 0.826 129 A HN 0.195 nan 8.150 nan 0.000 0.444 130 K N -0.466 119.880 120.400 -0.090 0.000 2.020 130 K HA -0.162 4.162 4.320 0.007 0.000 0.212 130 K C 2.334 178.909 176.600 -0.040 0.000 1.050 130 K CA 1.403 57.643 56.287 -0.079 0.000 0.929 130 K CB -0.400 32.047 32.500 -0.090 0.000 0.714 130 K HN 0.466 nan 8.250 nan 0.000 0.443 131 A N 1.351 124.157 122.820 -0.025 0.000 1.902 131 A HA -0.176 4.148 4.320 0.007 0.000 0.217 131 A C 2.113 179.705 177.584 0.014 0.000 1.181 131 A CA 1.323 53.358 52.037 -0.004 0.000 0.623 131 A CB -0.620 18.381 19.000 0.000 0.000 0.818 131 A HN 0.270 nan 8.150 nan 0.000 0.443 132 L N 0.130 121.367 121.223 0.022 0.000 1.971 132 L HA -0.222 4.122 4.340 0.007 0.000 0.215 132 L C 2.507 179.419 176.870 0.069 0.000 1.072 132 L CA 2.569 57.438 54.840 0.049 0.000 0.758 132 L CB -1.049 41.045 42.059 0.058 0.000 0.889 132 L HN 0.482 nan 8.230 nan 0.000 0.433 133 c N -0.420 118.203 118.600 0.039 0.000 2.425 133 c HA -0.117 4.457 4.570 0.007 0.000 0.277 133 c C 3.119 177.237 174.090 0.045 0.000 1.280 133 c CA 1.051 57.394 56.329 0.023 0.000 1.744 133 c CB -1.529 40.916 42.510 -0.108 0.000 1.989 133 c HN 0.817 nan 8.230 nan 0.000 0.491 134 S N 1.121 116.830 115.700 0.016 0.000 2.423 134 S HA -0.170 4.304 4.470 0.007 0.000 0.231 134 S C 1.595 176.229 174.600 0.056 0.000 1.014 134 S CA 1.599 59.812 58.200 0.023 0.000 0.965 134 S CB -0.453 62.746 63.200 -0.001 0.000 0.785 134 S HN 0.585 nan 8.310 nan 0.000 0.495 135 E N 1.660 121.898 120.200 0.064 0.000 2.204 135 E HA 0.047 4.402 4.350 0.007 0.000 0.195 135 E C 1.195 177.842 176.600 0.079 0.000 0.990 135 E CA 0.899 57.335 56.400 0.060 0.000 0.821 135 E CB -0.392 29.338 29.700 0.051 0.000 0.750 135 E HN 0.664 nan 8.360 nan 0.000 0.477 136 L N 0.307 121.614 121.223 0.138 0.000 2.928 136 L HA 0.247 4.592 4.340 0.007 0.000 0.246 136 L C -0.033 176.967 176.870 0.217 0.000 1.239 136 L CA 0.024 54.947 54.840 0.139 0.000 1.035 136 L CB -0.127 41.995 42.059 0.105 0.000 1.360 136 L HN 0.088 nan 8.230 nan 0.000 0.529 137 Q N -0.340 119.565 119.800 0.175 0.000 2.502 137 Q HA -0.166 4.178 4.340 0.007 0.000 0.273 137 Q C 0.440 176.562 176.000 0.204 0.000 1.127 137 Q CA 0.557 56.449 55.803 0.149 0.000 0.952 137 Q CB -1.558 27.245 28.738 0.109 0.000 1.333 137 Q HN 0.697 nan 8.270 nan 0.000 0.494 138 G N -1.108 107.790 108.800 0.164 0.000 3.251 138 G HA2 0.799 4.763 3.960 0.007 0.000 0.248 138 G HA3 0.799 4.763 3.960 0.007 0.000 0.248 138 G C -0.851 173.896 174.900 -0.254 0.000 1.320 138 G CA 0.394 45.348 45.100 -0.242 0.000 0.982 138 G HN 0.047 nan 8.290 nan 0.000 0.575 139 T N -2.109 112.210 114.554 -0.391 0.000 2.762 139 T HA 0.454 4.808 4.350 0.007 0.000 0.301 139 T C -0.967 173.589 174.700 -0.240 0.000 1.299 139 T CA -0.356 61.606 62.100 -0.229 0.000 1.005 139 T CB 1.371 70.145 68.868 -0.156 0.000 1.377 139 T HN 0.541 nan 8.240 nan 0.000 0.504 140 V N 2.813 122.634 119.914 -0.156 0.000 2.585 140 V HA 0.476 4.600 4.120 0.007 0.000 0.296 140 V C 1.251 177.277 176.094 -0.113 0.000 1.035 140 V CA -0.123 62.101 62.300 -0.127 0.000 1.084 140 V CB 0.386 32.136 31.823 -0.121 0.000 0.953 140 V HN 1.105 nan 8.190 nan 0.000 0.483 141 A N 4.573 127.344 122.820 -0.082 0.000 2.580 141 A HA 0.334 4.658 4.320 0.007 0.000 0.244 141 A C 0.612 178.137 177.584 -0.099 0.000 1.045 141 A CA 0.419 52.434 52.037 -0.036 0.000 0.761 141 A CB -0.293 18.657 19.000 -0.084 0.000 0.962 141 A HN 0.874 nan 8.150 nan 0.000 0.512 142 T N 5.994 120.521 114.554 -0.044 0.000 2.963 142 T HA 0.459 4.813 4.350 0.007 0.000 0.328 142 T C -2.867 171.834 174.700 0.002 0.000 1.048 142 T CA -0.760 61.305 62.100 -0.060 0.000 1.033 142 T CB 1.268 70.116 68.868 -0.034 0.000 1.010 142 T HN 0.436 nan 8.240 nan 0.000 0.469 143 P HA 0.238 nan 4.420 nan 0.000 0.266 143 P C 0.632 177.981 177.300 0.081 0.000 1.215 143 P CA -0.455 62.670 63.100 0.042 0.000 0.763 143 P CB 0.697 32.505 31.700 0.181 0.000 0.806 144 R N 2.160 122.629 120.500 -0.051 0.000 2.312 144 R HA 0.190 4.535 4.340 0.007 0.000 0.205 144 R C 0.341 176.492 176.300 -0.248 0.000 0.904 144 R CA 0.318 56.395 56.100 -0.038 0.000 1.052 144 R CB -0.622 29.676 30.300 -0.003 0.000 1.014 144 R HN 0.642 nan 8.270 nan 0.000 0.503 145 N N -2.938 115.383 118.700 -0.631 0.000 3.116 145 N HA 0.215 4.959 4.740 0.007 0.000 0.244 145 N C 0.107 175.003 175.510 -1.024 0.000 1.485 145 N CA -0.073 52.476 53.050 -0.836 0.000 0.884 145 N CB 0.193 38.500 38.487 -0.301 0.000 1.415 145 N HN -0.210 nan 8.380 nan 0.000 0.524 146 A N -0.349 122.102 122.820 -0.616 0.000 1.978 146 A HA -0.194 4.130 4.320 0.007 0.000 0.220 146 A C 1.777 179.262 177.584 -0.166 0.000 1.170 146 A CA 2.000 53.879 52.037 -0.263 0.000 0.636 146 A CB -0.996 17.980 19.000 -0.040 0.000 0.810 146 A HN 0.832 nan 8.150 nan 0.000 0.448 147 E N -0.122 119.990 120.200 -0.147 0.000 2.072 147 E HA -0.205 4.149 4.350 0.007 0.000 0.191 147 E C 1.900 178.462 176.600 -0.063 0.000 0.985 147 E CA 1.291 57.648 56.400 -0.072 0.000 0.801 147 E CB -0.130 29.544 29.700 -0.044 0.000 0.750 147 E HN 0.749 nan 8.360 nan 0.000 0.452 148 E N 0.170 120.310 120.200 -0.100 0.000 2.106 148 E HA -0.190 4.164 4.350 0.007 0.000 0.192 148 E C 1.968 178.474 176.600 -0.157 0.000 0.984 148 E CA 0.982 57.346 56.400 -0.060 0.000 0.806 148 E CB -0.186 29.496 29.700 -0.030 0.000 0.750 148 E HN 0.205 nan 8.360 nan 0.000 0.458 149 N N 1.023 119.635 118.700 -0.147 0.000 2.104 149 N HA -0.200 4.544 4.740 0.007 0.000 0.190 149 N C 1.845 177.321 175.510 -0.057 0.000 1.024 149 N CA 1.213 54.242 53.050 -0.035 0.000 0.853 149 N CB 0.038 38.601 38.487 0.127 0.000 1.008 149 N HN -0.087 nan 8.380 nan 0.000 0.424 150 R N 0.296 120.766 120.500 -0.050 0.000 2.073 150 R HA 0.083 4.427 4.340 0.007 0.000 0.234 150 R C 1.990 178.260 176.300 -0.049 0.000 1.134 150 R CA 1.562 57.643 56.100 -0.032 0.000 0.952 150 R CB -0.842 29.448 30.300 -0.016 0.000 0.850 150 R HN 0.292 nan 8.270 nan 0.000 0.433 151 A N 0.439 123.224 122.820 -0.057 0.000 1.883 151 A HA -0.148 4.177 4.320 0.007 0.000 0.217 151 A C 2.264 179.743 177.584 -0.174 0.000 1.186 151 A CA 1.818 53.841 52.037 -0.023 0.000 0.624 151 A CB -0.670 18.412 19.000 0.137 0.000 0.822 151 A HN 0.376 nan 8.150 nan 0.000 0.444 152 I N -0.640 119.661 120.570 -0.448 0.000 2.315 152 I HA -0.288 3.887 4.170 0.007 0.000 0.248 152 I C 2.780 178.767 176.117 -0.217 0.000 1.117 152 I CA 1.665 62.648 61.300 -0.528 0.000 1.404 152 I CB -0.387 37.247 38.000 -0.611 0.000 1.071 152 I HN 0.565 nan 8.210 nan 0.000 0.419 153 Q N 1.349 121.066 119.800 -0.137 0.000 2.061 153 Q HA -0.247 4.098 4.340 0.007 0.000 0.204 153 Q C 1.958 177.936 176.000 -0.036 0.000 0.984 153 Q CA 1.909 57.675 55.803 -0.062 0.000 0.846 153 Q CB -0.016 28.707 28.738 -0.026 0.000 0.902 153 Q HN 0.500 nan 8.270 nan 0.000 0.421 154 N N -0.156 118.529 118.700 -0.025 0.000 2.120 154 N HA -0.133 4.611 4.740 0.007 0.000 0.188 154 N C 1.877 177.400 175.510 0.021 0.000 1.024 154 N CA 1.488 54.542 53.050 0.006 0.000 0.852 154 N CB -0.256 38.245 38.487 0.023 0.000 1.003 154 N HN 0.136 nan 8.380 nan 0.000 0.424 155 V N 1.282 121.211 119.914 0.024 0.000 2.358 155 V HA -0.047 4.077 4.120 0.007 0.000 0.246 155 V C 1.136 177.254 176.094 0.041 0.000 1.047 155 V CA 1.057 63.394 62.300 0.061 0.000 1.035 155 V CB -0.655 31.239 31.823 0.118 0.000 0.658 155 V HN 0.269 nan 8.190 nan 0.000 0.452 156 A N 0.166 122.990 122.820 0.006 0.000 2.289 156 A HA 0.433 4.757 4.320 0.007 0.000 0.298 156 A C 0.720 178.307 177.584 0.006 0.000 1.208 156 A CA -0.389 51.652 52.037 0.007 0.000 0.845 156 A CB 0.426 19.416 19.000 -0.018 0.000 1.125 156 A HN 0.167 nan 8.150 nan 0.000 0.517 157 K N 1.419 121.828 120.400 0.015 0.000 2.493 157 K HA 0.191 4.516 4.320 0.007 0.000 0.207 157 K C -0.679 175.928 176.600 0.012 0.000 1.033 157 K CA 0.268 56.562 56.287 0.013 0.000 1.161 157 K CB 0.020 32.531 32.500 0.017 0.000 0.873 157 K HN 0.834 nan 8.250 nan 0.000 0.491 158 D N -1.433 118.973 120.400 0.010 0.000 2.643 158 D HA 0.133 4.777 4.640 0.007 0.000 0.283 158 D C -0.927 175.379 176.300 0.009 0.000 1.242 158 D CA -0.644 53.364 54.000 0.013 0.000 0.863 158 D CB 1.670 42.481 40.800 0.018 0.000 1.382 158 D HN -0.299 nan 8.370 nan 0.000 0.444 159 V N 0.752 120.681 119.914 0.024 0.000 2.617 159 V HA 0.469 4.593 4.120 0.007 0.000 0.304 159 V C 0.535 176.628 176.094 -0.002 0.000 1.040 159 V CA 0.757 63.067 62.300 0.016 0.000 1.149 159 V CB 0.010 31.892 31.823 0.100 0.000 0.914 159 V HN 0.659 nan 8.190 nan 0.000 0.487 160 A N 5.061 127.816 122.820 -0.109 0.000 2.515 160 A HA 0.800 5.125 4.320 0.007 0.000 0.298 160 A C -0.888 176.559 177.584 -0.228 0.000 1.059 160 A CA -0.652 51.315 52.037 -0.116 0.000 0.698 160 A CB 0.927 19.898 19.000 -0.048 0.000 1.289 160 A HN 0.487 nan 8.150 nan 0.000 0.404 161 F N 0.760 120.610 119.950 -0.166 0.000 2.553 161 F HA 0.392 4.923 4.527 0.007 0.000 0.356 161 F C 0.594 176.229 175.800 -0.274 0.000 1.142 161 F CA 0.513 58.364 58.000 -0.248 0.000 1.322 161 F CB 0.465 39.391 39.000 -0.123 0.000 1.126 161 F HN 0.359 nan 8.300 nan 0.000 0.599 162 L N 1.250 122.414 121.223 -0.097 0.000 2.313 162 L HA 0.499 4.843 4.340 0.007 0.000 0.268 162 L C 0.882 177.634 176.870 -0.198 0.000 1.010 162 L CA -0.972 53.706 54.840 -0.269 0.000 0.814 162 L CB 1.648 43.345 42.059 -0.602 0.000 1.304 162 L HN 0.690 nan 8.230 nan 0.000 0.441 163 G N 2.356 111.044 108.800 -0.185 0.000 3.455 163 G HA2 0.421 4.385 3.960 0.007 0.000 0.250 163 G HA3 0.421 4.385 3.960 0.007 0.000 0.250 163 G C -0.170 174.667 174.900 -0.105 0.000 1.071 163 G CA 0.044 45.062 45.100 -0.137 0.000 1.812 163 G HN 0.311 nan 8.290 nan 0.000 0.643 164 I N 1.049 121.550 120.570 -0.114 0.000 2.533 164 I HA 0.531 4.705 4.170 0.007 0.000 0.290 164 I C 0.008 176.205 176.117 0.134 0.000 1.056 164 I CA -0.645 60.648 61.300 -0.011 0.000 1.057 164 I CB 2.611 40.531 38.000 -0.133 0.000 1.240 164 I HN 0.223 nan 8.210 nan 0.000 0.423 165 T N 0.062 114.772 114.554 0.261 0.000 2.762 165 T HA 0.322 4.676 4.350 0.007 0.000 0.301 165 T C -0.711 174.111 174.700 0.204 0.000 1.299 165 T CA -0.652 61.629 62.100 0.302 0.000 1.005 165 T CB 2.051 70.980 68.868 0.101 0.000 1.377 165 T HN 0.649 nan 8.240 nan 0.000 0.504 166 D N -0.716 119.675 120.400 -0.015 0.000 2.538 166 D HA 0.120 4.765 4.640 0.007 0.000 0.231 166 D C 1.148 177.388 176.300 -0.099 0.000 1.229 166 D CA -0.258 53.619 54.000 -0.205 0.000 0.828 166 D CB 0.143 40.627 40.800 -0.527 0.000 1.035 166 D HN 0.645 nan 8.370 nan 0.000 0.495 167 Q N 0.484 120.263 119.800 -0.035 0.000 2.135 167 Q HA -0.055 4.289 4.340 0.007 0.000 0.204 167 Q C 1.383 177.366 176.000 -0.030 0.000 0.981 167 Q CA 1.190 56.977 55.803 -0.027 0.000 0.856 167 Q CB 0.031 28.761 28.738 -0.014 0.000 0.902 167 Q HN 0.281 nan 8.270 nan 0.000 0.425 168 R N 0.535 121.020 120.500 -0.025 0.000 2.335 168 R HA 0.046 4.391 4.340 0.007 0.000 0.223 168 R C 0.304 176.586 176.300 -0.029 0.000 0.940 168 R CA 0.581 56.668 56.100 -0.020 0.000 1.086 168 R CB 0.289 30.584 30.300 -0.008 0.000 1.073 168 R HN 0.243 nan 8.270 nan 0.000 0.504 173 F N 2.959 122.975 119.950 0.111 0.000 2.467 173 F HA 0.540 5.073 4.527 0.009 0.000 0.362 173 F C 0.903 176.771 175.800 0.112 0.000 1.090 173 F CA 0.373 58.458 58.000 0.142 0.000 1.202 173 F CB 0.816 39.976 39.000 0.267 0.000 1.113 173 F HN 0.480 nan 8.300 nan 0.000 0.541 174 E N 1.232 121.589 120.200 0.261 0.000 2.336 174 E HA 0.274 4.628 4.350 0.007 0.000 0.267 174 E C -1.163 175.515 176.600 0.130 0.000 0.906 174 E CA -1.161 55.334 56.400 0.159 0.000 0.781 174 E CB 1.607 31.360 29.700 0.088 0.000 1.261 174 E HN 0.540 nan 8.360 nan 0.000 0.436 175 D N 0.368 120.820 120.400 0.086 0.000 2.383 175 D HA 0.036 4.680 4.640 0.007 0.000 0.248 175 D C 0.850 177.163 176.300 0.021 0.000 1.170 175 D CA -0.365 53.662 54.000 0.044 0.000 0.977 175 D CB 0.579 41.399 40.800 0.034 0.000 1.120 175 D HN 0.359 nan 8.370 nan 0.000 0.481 176 L N -0.531 120.688 121.223 -0.008 0.000 2.784 176 L HA -0.020 4.324 4.340 0.007 0.000 0.247 176 L C 0.936 177.799 176.870 -0.012 0.000 1.162 176 L CA 0.676 55.505 54.840 -0.020 0.000 0.881 176 L CB -0.899 41.133 42.059 -0.045 0.000 1.032 176 L HN 0.493 nan 8.230 nan 0.000 0.446 177 T N -1.307 113.247 114.554 0.000 0.000 3.044 177 T HA 0.245 4.599 4.350 0.007 0.000 0.260 177 T C 1.428 176.134 174.700 0.011 0.000 1.019 177 T CA 0.528 62.630 62.100 0.002 0.000 0.921 177 T CB 0.892 69.762 68.868 0.004 0.000 1.053 177 T HN 0.507 nan 8.240 nan 0.000 0.533 178 G N 2.478 111.288 108.800 0.017 0.000 2.176 178 G HA2 -0.230 3.734 3.960 0.007 0.000 0.253 178 G HA3 -0.230 3.734 3.960 0.007 0.000 0.253 178 G C -0.114 174.804 174.900 0.031 0.000 0.979 178 G CA -0.489 44.623 45.100 0.021 0.000 0.641 178 G HN 0.481 nan 8.290 nan 0.000 0.530 179 N N 0.753 119.476 118.700 0.038 0.000 2.456 179 N HA 0.388 5.133 4.740 0.007 0.000 0.288 179 N C 0.498 176.051 175.510 0.071 0.000 1.059 179 N CA -0.499 52.580 53.050 0.048 0.000 0.946 179 N CB 0.897 39.410 38.487 0.043 0.000 1.150 179 N HN 0.337 nan 8.380 nan 0.000 0.479 180 R N 0.263 120.809 120.500 0.077 0.000 2.623 180 R HA 0.085 4.429 4.340 0.007 0.000 0.271 180 R C 0.331 176.704 176.300 0.120 0.000 1.043 180 R CA -0.335 55.830 56.100 0.108 0.000 1.083 180 R CB 0.371 30.730 30.300 0.098 0.000 0.974 180 R HN 0.393 nan 8.270 nan 0.000 0.436 181 V N 0.880 120.892 119.914 0.163 0.000 2.715 181 V HA 0.145 4.269 4.120 0.007 0.000 0.299 181 V C 0.792 176.971 176.094 0.141 0.000 1.054 181 V CA -0.225 62.174 62.300 0.165 0.000 1.077 181 V CB 1.158 33.110 31.823 0.215 0.000 0.972 181 V HN 0.775 nan 8.190 nan 0.000 0.484 182 R N 2.190 122.772 120.500 0.136 0.000 2.362 182 R HA 0.301 4.645 4.340 0.007 0.000 0.227 182 R C -0.592 175.788 176.300 0.132 0.000 0.905 182 R CA 0.031 56.199 56.100 0.113 0.000 1.067 182 R CB 0.386 30.745 30.300 0.099 0.000 1.078 182 R HN 0.836 nan 8.270 nan 0.000 0.516 183 Y N 0.894 121.202 120.300 0.014 0.000 2.442 183 Y HA 0.375 4.929 4.550 0.006 0.000 0.344 183 Y C -0.838 174.950 175.900 -0.187 0.000 0.976 183 Y CA -0.816 57.244 58.100 -0.067 0.000 1.040 183 Y CB 1.868 40.312 38.460 -0.026 0.000 1.228 183 Y HN -0.012 nan 8.280 nan 0.000 0.451 184 T N 1.756 115.455 114.554 -1.426 0.000 2.843 184 T HA 0.411 4.766 4.350 0.007 0.000 0.302 184 T C -1.399 171.955 174.700 -2.243 0.000 1.232 184 T CA -0.975 59.943 62.100 -1.970 0.000 1.009 184 T CB 1.770 69.953 68.868 -1.143 0.000 1.254 184 T HN 0.569 nan 8.240 nan 0.000 0.504 185 N N 0.001 117.107 118.700 -2.656 0.000 2.639 185 N HA 0.247 4.991 4.740 0.007 0.000 0.265 185 N C -1.689 173.147 175.510 -1.123 0.000 1.689 185 N CA -0.626 51.497 53.050 -1.546 0.000 0.813 185 N CB 0.211 37.965 38.487 -1.222 0.000 1.353 185 N HN 0.735 nan 8.380 nan 0.000 0.510 186 W N 1.443 122.374 121.300 -0.615 0.000 2.264 186 W HA 0.153 4.818 4.660 0.009 0.000 0.331 186 W C 1.421 177.845 176.519 -0.158 0.000 1.364 186 W CA -0.350 56.836 57.345 -0.266 0.000 1.253 186 W CB 0.316 29.668 29.460 -0.180 0.000 1.215 186 W HN 0.253 nan 8.180 nan 0.000 0.561 187 N N 2.149 120.984 118.700 0.225 0.000 2.416 187 N HA -0.067 4.677 4.740 0.007 0.000 0.246 187 N C -0.177 175.395 175.510 0.104 0.000 1.260 187 N CA -0.441 52.685 53.050 0.127 0.000 0.897 187 N CB 0.527 39.101 38.487 0.145 0.000 1.110 187 N HN 0.493 nan 8.380 nan 0.000 0.439 188 E N 0.527 120.760 120.200 0.055 0.000 2.465 188 E HA 0.045 4.400 4.350 0.007 0.000 0.260 188 E C 0.851 177.468 176.600 0.029 0.000 0.980 188 E CA 0.805 57.225 56.400 0.033 0.000 0.927 188 E CB 0.415 30.126 29.700 0.018 0.000 0.934 188 E HN 0.864 nan 8.360 nan 0.000 0.459 189 G N 2.655 111.460 108.800 0.008 0.000 2.195 189 G HA2 -0.213 3.751 3.960 0.007 0.000 0.246 189 G HA3 -0.213 3.751 3.960 0.007 0.000 0.246 189 G C 0.119 175.000 174.900 -0.031 0.000 0.984 189 G CA -0.168 44.927 45.100 -0.008 0.000 0.633 189 G HN 0.472 nan 8.290 nan 0.000 0.525 190 E N 0.993 121.180 120.200 -0.022 0.000 2.232 190 E HA 0.522 4.876 4.350 0.007 0.000 0.264 190 E C -2.438 173.937 176.600 -0.374 0.000 0.973 190 E CA -1.743 54.595 56.400 -0.104 0.000 0.849 190 E CB 1.775 31.544 29.700 0.115 0.000 1.198 190 E HN 0.231 nan 8.360 nan 0.000 0.407 191 P HA 0.167 nan 4.420 nan 0.000 0.281 191 P C -0.617 176.511 177.300 -0.287 0.000 1.252 191 P CA -0.359 62.299 63.100 -0.738 0.000 0.778 191 P CB 0.498 31.431 31.700 -1.279 0.000 0.895 192 N N 3.266 121.891 118.700 -0.124 0.000 2.527 192 N HA 0.055 4.799 4.740 0.007 0.000 0.236 192 N C 0.012 175.518 175.510 -0.008 0.000 0.999 192 N CA -0.432 52.585 53.050 -0.054 0.000 0.935 192 N CB -0.115 38.361 38.487 -0.019 0.000 1.132 192 N HN 0.239 nan 8.380 nan 0.000 0.511 193 N N 2.523 121.214 118.700 -0.016 0.000 2.292 193 N HA -0.095 4.650 4.740 0.007 0.000 0.258 193 N C 1.098 176.622 175.510 0.023 0.000 1.261 193 N CA 0.349 53.403 53.050 0.006 0.000 0.845 193 N CB 0.790 39.261 38.487 -0.027 0.000 1.064 193 N HN 0.503 nan 8.380 nan 0.000 0.471 194 V N 0.962 120.903 119.914 0.046 0.000 3.565 194 V HA 0.487 4.611 4.120 0.007 0.000 0.260 194 V C 0.815 176.928 176.094 0.032 0.000 1.231 194 V CA 0.744 63.074 62.300 0.050 0.000 1.100 194 V CB -0.168 31.706 31.823 0.084 0.000 0.807 194 V HN 0.761 nan 8.190 nan 0.000 0.454 195 G N -0.192 108.616 108.800 0.014 0.000 2.196 195 G HA2 0.198 4.162 3.960 0.007 0.000 0.215 195 G HA3 0.198 4.162 3.960 0.007 0.000 0.215 195 G C -0.552 174.337 174.900 -0.018 0.000 1.640 195 G CA -0.281 44.819 45.100 -0.000 0.000 0.946 195 G HN 0.323 nan 8.290 nan 0.000 0.710 196 S N 0.395 116.073 115.700 -0.037 0.000 2.810 196 S HA 0.337 4.811 4.470 0.007 0.000 0.329 196 S C 1.811 176.381 174.600 -0.050 0.000 1.231 196 S CA 2.010 60.174 58.200 -0.059 0.000 1.042 196 S CB 0.659 63.828 63.200 -0.051 0.000 0.756 196 S HN 2.534 nan 8.310 nan 0.000 0.504 197 G N 2.912 111.668 108.800 -0.073 0.000 2.225 197 G HA2 -0.292 3.672 3.960 0.007 0.000 0.254 197 G HA3 -0.292 3.672 3.960 0.007 0.000 0.254 197 G C 0.264 175.150 174.900 -0.023 0.000 0.988 197 G CA 0.385 45.454 45.100 -0.052 0.000 0.625 197 G HN 0.832 nan 8.290 nan 0.000 0.527 198 E N 0.250 120.448 120.200 -0.004 0.000 2.651 198 E HA 0.250 4.604 4.350 0.007 0.000 0.208 198 E C -0.174 176.471 176.600 0.076 0.000 0.997 198 E CA -0.695 55.725 56.400 0.034 0.000 1.020 198 E CB 0.213 29.935 29.700 0.038 0.000 1.052 198 E HN 0.352 nan 8.360 nan 0.000 0.465 199 N N 1.032 119.776 118.700 0.073 0.000 2.444 199 N HA 0.206 4.950 4.740 0.007 0.000 0.271 199 N C -0.862 174.837 175.510 0.315 0.000 1.069 199 N CA -0.159 53.004 53.050 0.188 0.000 0.965 199 N CB 1.575 40.150 38.487 0.146 0.000 1.092 199 N HN 0.154 nan 8.380 nan 0.000 0.476 200 c N 1.060 119.855 118.600 0.324 0.000 2.871 200 c HA 0.658 5.233 4.570 0.007 0.000 0.351 200 c C -0.161 174.060 174.090 0.219 0.000 1.338 200 c CA -0.474 56.028 56.329 0.288 0.000 1.686 200 c CB 2.124 44.802 42.510 0.280 0.000 2.135 200 c HN 0.391 nan 8.230 nan 0.000 0.476 201 V N 1.852 121.807 119.914 0.069 0.000 2.638 201 V HA 0.692 4.816 4.120 0.007 0.000 0.306 201 V C -0.499 175.424 176.094 -0.285 0.000 1.052 201 V CA -0.360 61.848 62.300 -0.155 0.000 0.885 201 V CB 1.529 33.095 31.823 -0.430 0.000 0.999 201 V HN 0.780 nan 8.190 nan 0.000 0.424 202 V N 2.671 122.346 119.914 -0.399 0.000 2.914 202 V HA 0.784 4.908 4.120 0.007 0.000 0.314 202 V C -0.911 174.941 176.094 -0.403 0.000 1.084 202 V CA -1.077 60.910 62.300 -0.522 0.000 0.963 202 V CB 2.002 33.294 31.823 -0.884 0.000 1.025 202 V HN 0.672 nan 8.190 nan 0.000 0.432 203 L N 3.748 124.759 121.223 -0.355 0.000 2.272 203 L HA 0.613 4.958 4.340 0.007 0.000 0.289 203 L C -0.279 176.537 176.870 -0.090 0.000 1.032 203 L CA -0.041 54.679 54.840 -0.201 0.000 0.810 203 L CB 0.730 42.662 42.059 -0.212 0.000 1.205 203 L HN 0.746 nan 8.230 nan 0.000 0.422 204 L N 3.038 124.258 121.223 -0.005 0.000 2.468 204 L HA 0.306 4.651 4.340 0.007 0.000 0.254 204 L C 1.692 178.569 176.870 0.012 0.000 1.171 204 L CA 0.045 54.890 54.840 0.008 0.000 0.809 204 L CB 0.799 42.880 42.059 0.036 0.000 1.155 204 L HN 0.808 nan 8.230 nan 0.000 0.473 205 T N -2.642 111.920 114.554 0.013 0.000 2.881 205 T HA -0.144 4.211 4.350 0.007 0.000 0.270 205 T C 1.171 175.880 174.700 0.015 0.000 1.068 205 T CA 1.266 63.373 62.100 0.011 0.000 1.131 205 T CB -0.550 68.326 68.868 0.012 0.000 0.871 205 T HN 0.733 nan 8.240 nan 0.000 0.479 206 N N 1.393 120.106 118.700 0.022 0.000 2.461 206 N HA 0.245 4.989 4.740 0.007 0.000 0.188 206 N C 1.550 177.077 175.510 0.029 0.000 1.134 206 N CA 0.636 53.699 53.050 0.022 0.000 0.878 206 N CB -0.501 37.999 38.487 0.021 0.000 0.972 206 N HN 0.630 nan 8.380 nan 0.000 0.456 207 G N -0.753 108.072 108.800 0.043 0.000 2.225 207 G HA2 -0.286 3.678 3.960 0.007 0.000 0.254 207 G HA3 -0.286 3.678 3.960 0.007 0.000 0.254 207 G C -0.013 174.963 174.900 0.126 0.000 0.988 207 G CA 0.285 45.429 45.100 0.072 0.000 0.625 207 G HN 0.373 nan 8.290 nan 0.000 0.527 208 K N -0.313 120.143 120.400 0.092 0.000 2.126 208 K HA 0.457 4.781 4.320 0.007 0.000 0.257 208 K C -0.122 176.638 176.600 0.266 0.000 1.007 208 K CA -0.444 55.893 56.287 0.084 0.000 0.928 208 K CB 0.539 33.065 32.500 0.043 0.000 1.013 208 K HN 0.203 nan 8.250 nan 0.000 0.473 209 W N 0.797 122.018 121.300 -0.132 0.000 2.496 209 W HA 0.355 5.017 4.660 0.003 0.000 0.327 209 W C 0.103 176.676 176.519 0.090 0.000 1.086 209 W CA -0.739 56.510 57.345 -0.160 0.000 1.222 209 W CB 0.310 29.438 29.460 -0.554 0.000 1.304 209 W HN 0.348 nan 8.180 nan 0.000 0.547 210 N N 1.391 120.256 118.700 0.276 0.000 2.272 210 N HA 0.115 4.859 4.740 0.007 0.000 0.305 210 N C -1.312 174.354 175.510 0.261 0.000 1.103 210 N CA -0.647 52.558 53.050 0.259 0.000 0.791 210 N CB 1.674 40.224 38.487 0.105 0.000 1.356 210 N HN 0.262 nan 8.380 nan 0.000 0.486 211 D N 1.441 121.990 120.400 0.249 0.000 2.295 211 D HA 0.352 4.996 4.640 0.007 0.000 0.248 211 D C -0.609 175.780 176.300 0.150 0.000 1.154 211 D CA -0.182 53.947 54.000 0.216 0.000 0.857 211 D CB 0.674 41.560 40.800 0.142 0.000 1.117 211 D HN 0.292 nan 8.370 nan 0.000 0.468 212 V N 1.253 121.254 119.914 0.145 0.000 3.160 212 V HA 0.698 4.822 4.120 0.007 0.000 0.310 212 V C -2.893 173.332 176.094 0.217 0.000 1.181 212 V CA -2.512 59.881 62.300 0.155 0.000 1.047 212 V CB 1.660 33.539 31.823 0.094 0.000 1.068 212 V HN 0.288 nan 8.190 nan 0.000 0.441 213 P HA 0.286 nan 4.420 nan 0.000 0.267 213 P C 0.525 178.014 177.300 0.314 0.000 1.205 213 P CA -0.007 63.227 63.100 0.224 0.000 0.765 213 P CB 0.648 32.456 31.700 0.180 0.000 0.828 214 c N 1.454 120.200 118.600 0.243 0.000 2.422 214 c HA -0.097 4.477 4.570 0.007 0.000 0.286 214 c C 2.314 176.557 174.090 0.256 0.000 1.412 214 c CA 1.667 58.138 56.329 0.237 0.000 1.786 214 c CB -1.689 40.874 42.510 0.087 0.000 1.835 214 c HN 0.630 nan 8.230 nan 0.000 0.533 215 S N -0.589 115.237 115.700 0.210 0.000 2.528 215 S HA 0.025 4.499 4.470 0.007 0.000 0.219 215 S C -0.004 174.706 174.600 0.183 0.000 0.985 215 S CA 0.257 58.556 58.200 0.164 0.000 0.914 215 S CB -0.210 63.049 63.200 0.099 0.000 0.776 215 S HN 0.510 nan 8.310 nan 0.000 0.526 216 D N 2.344 122.895 120.400 0.253 0.000 2.344 216 D HA 0.455 5.099 4.640 0.007 0.000 0.244 216 D C -0.397 175.956 176.300 0.087 0.000 1.134 216 D CA 0.148 54.214 54.000 0.110 0.000 0.930 216 D CB 1.276 42.134 40.800 0.098 0.000 1.175 216 D HN 0.121 nan 8.370 nan 0.000 0.437 217 S N 0.523 116.069 115.700 -0.258 0.000 2.489 217 S HA 0.655 5.130 4.470 0.007 0.000 0.291 217 S C -0.691 173.478 174.600 -0.719 0.000 1.151 217 S CA -0.523 57.547 58.200 -0.217 0.000 1.082 217 S CB 0.396 63.522 63.200 -0.123 0.000 1.019 217 S HN 0.235 nan 8.310 nan 0.000 0.492 218 F N 0.376 120.213 119.950 -0.188 0.000 2.685 218 F HA 0.488 5.018 4.527 0.006 0.000 0.315 218 F C 0.080 175.814 175.800 -0.111 0.000 1.126 218 F CA -1.145 56.675 58.000 -0.300 0.000 0.950 218 F CB 0.726 39.285 39.000 -0.734 0.000 1.360 218 F HN 0.283 nan 8.300 nan 0.000 0.469 219 L N 1.187 122.478 121.223 0.114 0.000 2.461 219 L HA 0.401 4.745 4.340 0.007 0.000 0.259 219 L C -0.622 176.343 176.870 0.158 0.000 1.248 219 L CA -0.341 54.562 54.840 0.104 0.000 0.823 219 L CB 0.481 42.580 42.059 0.066 0.000 1.111 219 L HN 0.282 nan 8.230 nan 0.000 0.516 220 V N 1.284 121.285 119.914 0.145 0.000 2.638 220 V HA 0.364 4.488 4.120 0.007 0.000 0.306 220 V C -0.431 175.722 176.094 0.098 0.000 1.052 220 V CA -0.628 61.767 62.300 0.158 0.000 0.885 220 V CB 2.097 34.016 31.823 0.159 0.000 0.999 220 V HN 0.351 nan 8.190 nan 0.000 0.424 221 V N 3.336 123.288 119.914 0.063 0.000 2.384 221 V HA 0.408 4.532 4.120 0.007 0.000 0.287 221 V C -0.069 176.043 176.094 0.031 0.000 1.020 221 V CA -0.418 61.916 62.300 0.056 0.000 0.850 221 V CB 1.542 33.362 31.823 -0.004 0.000 0.987 221 V HN 0.999 nan 8.190 nan 0.000 0.436 222 c N 4.496 123.118 118.600 0.036 0.000 2.370 222 c HA 0.675 5.249 4.570 0.007 0.000 0.354 222 c C 0.332 174.234 174.090 -0.313 0.000 1.218 222 c CA -0.706 55.511 56.329 -0.186 0.000 2.154 222 c CB 0.672 43.051 42.510 -0.219 0.000 2.391 222 c HN 1.010 nan 8.230 nan 0.000 0.540 223 E N 1.146 121.000 120.200 -0.576 0.000 2.212 223 E HA 0.778 5.132 4.350 0.007 0.000 0.268 223 E C -1.651 174.293 176.600 -1.093 0.000 0.902 223 E CA -0.381 55.675 56.400 -0.574 0.000 0.779 223 E CB 1.260 30.886 29.700 -0.123 0.000 1.172 223 E HN 0.491 nan 8.360 nan 0.000 0.409 224 F N 0.617 120.202 119.950 -0.609 0.000 2.603 224 F HA 0.653 5.183 4.527 0.005 0.000 0.317 224 F C -0.119 175.328 175.800 -0.589 0.000 1.066 224 F CA -0.659 56.953 58.000 -0.646 0.000 0.941 224 F CB 2.723 41.121 39.000 -1.004 0.000 1.291 224 F HN 0.488 nan 8.300 nan 0.000 0.472 225 S N -0.308 115.320 115.700 -0.120 0.000 2.596 225 S HA 0.362 4.836 4.470 0.007 0.000 0.270 225 S C -1.525 173.100 174.600 0.043 0.000 1.155 225 S CA -1.085 57.090 58.200 -0.041 0.000 0.827 225 S CB 2.011 65.175 63.200 -0.059 0.000 1.130 225 S HN 0.457 nan 8.310 nan 0.000 0.467 226 D N 0.000 120.437 120.400 0.062 0.000 6.856 226 D HA 0.000 4.644 4.640 0.007 0.000 0.175 226 D CA 0.000 54.035 54.000 0.059 0.000 0.868 226 D CB 0.000 40.827 40.800 0.046 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683