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 2qkk_1_A DATA FIRST_RESID 133 DATA SEQUENCE GSHMGDFVVV YTDGCCSSNG RRRPRAGIGV YWGPGHPLNV GIRLPGRQTN DATA SEQUENCE QRAEIHAACK AIEQAKTQNI NKLVLYTNSM FTINGITNWV QGWKKNGWKT DATA SEQUENCE SAGKEVINKE DFVALERLTQ GMDIQWMHVP GHSGFIGNEE ADRLAREGAK DATA SEQUENCE QSED 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 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 133 G C 0.000 174.965 174.900 0.109 0.000 0.946 133 G CA 0.000 45.173 45.100 0.121 0.000 0.502 134 S N 2.260 118.087 115.700 0.213 0.000 2.575 134 S HA 0.500 4.971 4.470 0.002 0.000 0.295 134 S C 0.650 175.469 174.600 0.366 0.000 1.267 134 S CA 0.647 59.032 58.200 0.308 0.000 1.074 134 S CB -0.085 63.299 63.200 0.306 0.000 0.829 134 S HN 1.493 nan 8.310 nan 0.000 0.497 135 H N -0.014 119.146 119.070 0.150 0.000 2.949 135 H HA 0.781 5.338 4.556 0.002 0.000 0.356 135 H C -1.028 174.382 175.328 0.138 0.000 1.212 135 H CA -1.929 54.205 56.048 0.145 0.000 1.136 135 H CB 1.210 31.045 29.762 0.121 0.000 1.869 135 H HN 0.609 nan 8.280 nan 0.000 0.556 136 M N 1.498 121.150 119.600 0.087 0.000 2.302 136 M HA 0.359 4.841 4.480 0.002 0.000 0.207 136 M C -0.320 176.001 176.300 0.035 0.000 1.016 136 M CA 0.530 55.810 55.300 -0.033 0.000 0.941 136 M CB 0.375 32.988 32.600 0.022 0.000 2.701 136 M HN 1.218 nan 8.290 nan 0.000 0.377 137 G N 2.748 111.544 108.800 -0.007 0.000 2.363 137 G HA2 -0.241 3.720 3.960 0.002 0.000 0.286 137 G HA3 -0.241 3.720 3.960 0.002 0.000 0.286 137 G C 0.264 175.306 174.900 0.237 0.000 0.975 137 G CA 0.825 45.970 45.100 0.075 0.000 1.309 137 G HN 1.013 nan 8.290 nan 0.000 0.491 138 D N -1.997 118.532 120.400 0.215 0.000 2.978 138 D HA -0.222 4.419 4.640 0.002 0.000 0.205 138 D C 0.121 176.529 176.300 0.181 0.000 1.093 138 D CA 1.686 55.800 54.000 0.190 0.000 1.006 138 D CB -1.181 39.714 40.800 0.159 0.000 1.116 138 D HN 0.547 nan 8.370 nan 0.000 0.419 139 F N 0.868 120.840 119.950 0.036 0.000 2.308 139 F HA 0.382 4.910 4.527 0.002 0.000 0.370 139 F C 0.576 176.414 175.800 0.064 0.000 1.100 139 F CA -0.711 57.301 58.000 0.020 0.000 1.108 139 F CB 1.518 40.503 39.000 -0.025 0.000 1.293 139 F HN -0.230 nan 8.300 nan 0.000 0.478 140 V N 6.318 126.333 119.914 0.169 0.000 2.521 140 V HA 0.248 4.369 4.120 0.002 0.000 0.286 140 V C -0.092 176.112 176.094 0.184 0.000 1.034 140 V CA -0.137 62.289 62.300 0.210 0.000 1.045 140 V CB 0.784 32.736 31.823 0.214 0.000 0.974 140 V HN 0.429 nan 8.190 nan 0.000 0.480 141 V N 6.830 126.869 119.914 0.208 0.000 2.834 141 V HA 0.554 4.676 4.120 0.002 0.000 0.301 141 V C 0.132 176.262 176.094 0.059 0.000 1.066 141 V CA 0.234 62.623 62.300 0.148 0.000 1.052 141 V CB 1.589 33.559 31.823 0.245 0.000 1.021 141 V HN 0.857 nan 8.190 nan 0.000 0.480 142 V N 4.334 124.186 119.914 -0.104 0.000 2.950 142 V HA 0.507 4.628 4.120 0.002 0.000 0.295 142 V C -2.020 173.914 176.094 -0.267 0.000 1.297 142 V CA -0.531 61.593 62.300 -0.293 0.000 0.962 142 V CB 2.100 33.417 31.823 -0.844 0.000 1.081 142 V HN 0.726 nan 8.190 nan 0.000 0.432 143 Y N 3.730 123.935 120.300 -0.160 0.000 2.420 143 Y HA 0.808 5.361 4.550 0.003 0.000 0.334 143 Y C 0.678 176.500 175.900 -0.131 0.000 1.094 143 Y CA 0.150 58.194 58.100 -0.093 0.000 1.126 143 Y CB 2.343 40.735 38.460 -0.113 0.000 1.217 143 Y HN 0.804 nan 8.280 nan 0.000 0.462 144 T N -0.750 113.830 114.554 0.044 0.000 2.896 144 T HA 0.680 5.032 4.350 0.002 0.000 0.297 144 T C -1.667 173.067 174.700 0.056 0.000 1.108 144 T CA -0.627 61.485 62.100 0.020 0.000 1.004 144 T CB 2.436 71.295 68.868 -0.015 0.000 1.159 144 T HN 0.575 nan 8.240 nan 0.000 0.499 145 D N -0.900 119.535 120.400 0.058 0.000 2.663 145 D HA 0.613 5.254 4.640 0.002 0.000 0.233 145 D C -0.635 175.705 176.300 0.066 0.000 1.240 145 D CA -0.045 53.989 54.000 0.057 0.000 0.774 145 D CB 1.788 42.609 40.800 0.034 0.000 1.443 145 D HN 1.041 nan 8.370 nan 0.000 0.441 146 G N -0.358 108.484 108.800 0.070 0.000 2.533 146 G HA2 0.697 4.658 3.960 0.002 0.000 0.304 146 G HA3 0.697 4.658 3.960 0.002 0.000 0.304 146 G C -0.671 174.266 174.900 0.062 0.000 1.263 146 G CA -0.382 44.762 45.100 0.074 0.000 0.964 146 G HN 1.057 nan 8.290 nan 0.000 0.479 147 C N -1.452 117.882 119.300 0.056 0.000 3.170 147 C HA 0.823 5.284 4.460 0.002 0.000 0.319 147 C C -0.596 174.421 174.990 0.043 0.000 1.260 147 C CA -1.173 57.875 59.018 0.050 0.000 1.374 147 C CB 1.069 28.837 27.740 0.046 0.000 1.739 147 C HN 1.260 nan 8.230 nan 0.000 0.479 148 C N 4.658 123.981 119.300 0.038 0.000 3.233 148 C HA 0.664 5.125 4.460 0.002 0.000 0.299 148 C C 0.428 175.434 174.990 0.026 0.000 1.060 148 C CA 0.262 59.297 59.018 0.030 0.000 1.382 148 C CB -0.663 27.093 27.740 0.026 0.000 1.828 148 C HN 1.496 nan 8.230 nan 0.000 0.530 149 S N 3.589 119.305 115.700 0.026 0.000 2.558 149 S HA 0.314 4.785 4.470 0.002 0.000 0.291 149 S C 0.621 175.231 174.600 0.017 0.000 1.306 149 S CA 0.816 59.030 58.200 0.023 0.000 1.056 149 S CB 0.553 63.766 63.200 0.022 0.000 0.836 149 S HN 1.772 nan 8.310 nan 0.000 0.504 150 S N 0.687 116.396 115.700 0.016 0.000 3.697 150 S HA -0.188 4.283 4.470 0.002 0.000 0.388 150 S C -0.169 174.437 174.600 0.009 0.000 0.941 150 S CA 0.620 58.827 58.200 0.011 0.000 1.247 150 S CB -1.926 61.280 63.200 0.010 0.000 0.904 150 S HN 0.963 nan 8.310 nan 0.000 0.518 151 N N 1.102 119.808 118.700 0.010 0.000 2.408 151 N HA 0.493 5.235 4.740 0.002 0.000 0.257 151 N C 0.932 176.443 175.510 0.003 0.000 1.064 151 N CA 1.281 54.334 53.050 0.007 0.000 0.952 151 N CB 0.630 39.122 38.487 0.008 0.000 1.093 151 N HN 0.752 nan 8.380 nan 0.000 0.490 152 G N 2.189 110.989 108.800 -0.000 0.000 2.141 152 G HA2 -0.238 3.723 3.960 0.002 0.000 0.231 152 G HA3 -0.238 3.723 3.960 0.002 0.000 0.231 152 G C 0.158 175.058 174.900 -0.000 0.000 0.984 152 G CA -0.075 45.024 45.100 -0.002 0.000 0.660 152 G HN 0.635 nan 8.290 nan 0.000 0.525 153 R N -0.958 119.543 120.500 0.002 0.000 2.919 153 R HA 0.700 5.041 4.340 0.002 0.000 0.260 153 R C 1.730 178.032 176.300 0.002 0.000 1.067 153 R CA -0.799 55.303 56.100 0.002 0.000 1.003 153 R CB 0.812 31.114 30.300 0.004 0.000 1.192 153 R HN 0.089 nan 8.270 nan 0.000 0.488 154 R N 0.511 121.012 120.500 0.002 0.000 2.273 154 R HA -0.271 4.071 4.340 0.002 0.000 0.229 154 R C 0.779 177.080 176.300 0.002 0.000 1.104 154 R CA 2.522 58.623 56.100 0.002 0.000 0.870 154 R CB -0.509 29.792 30.300 0.002 0.000 0.894 154 R HN 0.548 nan 8.270 nan 0.000 0.421 155 R N 2.103 122.605 120.500 0.003 0.000 2.278 155 R HA 0.339 4.680 4.340 0.002 0.000 0.322 155 R C -2.644 173.659 176.300 0.005 0.000 1.058 155 R CA -1.791 54.311 56.100 0.003 0.000 0.991 155 R CB 0.177 30.479 30.300 0.004 0.000 1.140 155 R HN 0.175 nan 8.270 nan 0.000 0.518 156 P HA 0.361 nan 4.420 nan 0.000 0.282 156 P C -0.785 176.520 177.300 0.008 0.000 1.262 156 P CA -0.557 62.547 63.100 0.007 0.000 0.773 156 P CB 1.161 32.864 31.700 0.005 0.000 0.879 157 R N 2.747 123.254 120.500 0.011 0.000 2.360 157 R HA 0.768 5.109 4.340 0.002 0.000 0.318 157 R C -1.162 175.149 176.300 0.017 0.000 0.950 157 R CA -0.422 55.685 56.100 0.013 0.000 0.837 157 R CB 0.820 31.128 30.300 0.014 0.000 1.165 157 R HN 0.506 nan 8.270 nan 0.000 0.458 158 A N 2.110 124.940 122.820 0.017 0.000 2.393 158 A HA 0.829 5.150 4.320 0.002 0.000 0.306 158 A C -0.760 176.840 177.584 0.027 0.000 1.050 158 A CA -0.452 51.599 52.037 0.024 0.000 0.724 158 A CB 1.839 20.854 19.000 0.025 0.000 1.248 158 A HN 0.745 nan 8.150 nan 0.000 0.424 159 G N 0.490 109.311 108.800 0.036 0.000 2.605 159 G HA2 0.666 4.627 3.960 0.002 0.000 0.296 159 G HA3 0.666 4.627 3.960 0.002 0.000 0.296 159 G C -0.476 174.457 174.900 0.055 0.000 1.304 159 G CA -0.542 44.583 45.100 0.041 0.000 0.941 159 G HN 1.383 nan 8.290 nan 0.000 0.475 160 I N -1.145 119.462 120.570 0.062 0.000 2.607 160 I HA 0.935 5.107 4.170 0.002 0.000 0.305 160 I C 0.066 176.229 176.117 0.077 0.000 0.995 160 I CA -1.068 60.279 61.300 0.078 0.000 1.148 160 I CB 2.370 40.426 38.000 0.093 0.000 1.323 160 I HN 0.673 nan 8.210 nan 0.000 0.461 161 G N 4.097 112.945 108.800 0.079 0.000 2.701 161 G HA2 0.559 4.520 3.960 0.002 0.000 0.300 161 G HA3 0.559 4.520 3.960 0.002 0.000 0.300 161 G C -1.774 173.175 174.900 0.082 0.000 1.410 161 G CA -0.628 44.523 45.100 0.085 0.000 1.014 161 G HN 0.876 nan 8.290 nan 0.000 0.509 162 V N 2.829 122.803 119.914 0.099 0.000 2.610 162 V HA 0.700 4.822 4.120 0.002 0.000 0.298 162 V C -2.123 174.022 176.094 0.085 0.000 1.067 162 V CA -0.971 61.352 62.300 0.038 0.000 0.894 162 V CB 1.274 33.094 31.823 -0.004 0.000 1.015 162 V HN 0.852 nan 8.190 nan 0.000 0.432 163 Y N 6.660 126.899 120.300 -0.102 0.000 2.331 163 Y HA 0.600 5.151 4.550 0.002 0.000 0.338 163 Y C -0.230 175.584 175.900 -0.143 0.000 0.992 163 Y CA -0.648 57.434 58.100 -0.029 0.000 1.121 163 Y CB 1.979 40.434 38.460 -0.008 0.000 1.184 163 Y HN 0.808 nan 8.280 nan 0.000 0.469 164 W N 3.349 124.504 121.300 -0.243 0.000 2.993 164 W HA 0.566 5.227 4.660 0.002 0.000 0.290 164 W C 0.648 176.960 176.519 -0.345 0.000 1.203 164 W CA 0.606 57.753 57.345 -0.330 0.000 1.582 164 W CB 0.768 29.704 29.460 -0.873 0.000 1.033 164 W HN 0.911 nan 8.180 nan 0.000 0.594 165 G N -1.097 107.367 108.800 -0.561 0.000 2.320 165 G HA2 0.235 4.197 3.960 0.002 0.000 0.297 165 G HA3 0.235 4.197 3.960 0.002 0.000 0.297 165 G C -3.236 171.356 174.900 -0.513 0.000 1.344 165 G CA -1.277 43.667 45.100 -0.260 0.000 0.851 165 G HN -0.480 nan 8.290 nan 0.000 0.567 166 P HA 0.355 nan 4.420 nan 0.000 0.271 166 P C 0.961 178.256 177.300 -0.009 0.000 1.226 166 P CA 1.605 64.725 63.100 0.032 0.000 0.765 166 P CB 0.993 32.758 31.700 0.107 0.000 0.835 167 G N 2.112 110.901 108.800 -0.018 0.000 2.269 167 G HA2 -0.291 3.670 3.960 0.002 0.000 0.277 167 G HA3 -0.291 3.670 3.960 0.002 0.000 0.277 167 G C 0.389 175.273 174.900 -0.026 0.000 1.008 167 G CA -0.003 45.089 45.100 -0.013 0.000 0.774 167 G HN 0.763 nan 8.290 nan 0.000 0.511 168 H N 1.306 120.295 119.070 -0.134 0.000 2.803 168 H HA 0.196 4.753 4.556 0.002 0.000 0.330 168 H C -0.654 174.615 175.328 -0.098 0.000 1.057 168 H CA -0.831 55.148 56.048 -0.115 0.000 1.458 168 H CB 1.483 31.174 29.762 -0.119 0.000 1.470 168 H HN 0.157 nan 8.280 nan 0.000 0.560 169 P HA -0.127 nan 4.420 nan 0.000 0.234 169 P C 0.914 178.193 177.300 -0.033 0.000 1.162 169 P CA 0.416 63.408 63.100 -0.180 0.000 0.759 169 P CB 0.435 31.958 31.700 -0.295 0.000 0.813 170 L N -0.950 120.404 121.223 0.220 0.000 2.731 170 L HA 0.285 4.626 4.340 0.002 0.000 0.240 170 L C 0.226 177.232 176.870 0.228 0.000 1.120 170 L CA -0.016 54.825 54.840 0.002 0.000 0.913 170 L CB -1.111 40.554 42.059 -0.658 0.000 1.213 170 L HN -0.198 nan 8.230 nan 0.000 0.515 171 N N 0.496 119.375 118.700 0.299 0.000 2.412 171 N HA 0.092 4.833 4.740 0.002 0.000 0.279 171 N C -0.381 175.244 175.510 0.192 0.000 1.287 171 N CA 0.276 53.486 53.050 0.267 0.000 0.948 171 N CB 0.380 38.939 38.487 0.119 0.000 1.255 171 N HN -0.113 nan 8.380 nan 0.000 0.485 172 V N -0.083 119.960 119.914 0.215 0.000 2.713 172 V HA 0.792 4.913 4.120 0.002 0.000 0.307 172 V C 1.085 177.254 176.094 0.124 0.000 1.052 172 V CA -0.970 61.422 62.300 0.152 0.000 0.967 172 V CB 1.950 33.868 31.823 0.158 0.000 1.019 172 V HN 0.602 nan 8.190 nan 0.000 0.459 173 G N 3.120 111.977 108.800 0.095 0.000 4.142 173 G HA2 0.574 4.536 3.960 0.002 0.000 0.310 173 G HA3 0.574 4.536 3.960 0.002 0.000 0.310 173 G C -0.590 174.348 174.900 0.064 0.000 1.384 173 G CA -0.251 44.896 45.100 0.079 0.000 0.838 173 G HN 0.529 nan 8.290 nan 0.000 0.512 174 I N 0.072 120.681 120.570 0.065 0.000 2.713 174 I HA 0.465 4.636 4.170 0.002 0.000 0.300 174 I C 0.757 176.898 176.117 0.040 0.000 1.009 174 I CA -1.011 60.319 61.300 0.050 0.000 1.305 174 I CB 1.515 39.546 38.000 0.052 0.000 1.430 174 I HN 0.183 nan 8.210 nan 0.000 0.546 175 R N 3.093 123.610 120.500 0.027 0.000 2.404 175 R HA 0.437 4.778 4.340 0.002 0.000 0.291 175 R C -1.033 175.270 176.300 0.006 0.000 1.025 175 R CA -0.772 55.340 56.100 0.019 0.000 0.991 175 R CB 1.075 31.382 30.300 0.013 0.000 1.053 175 R HN 0.479 nan 8.270 nan 0.000 0.479 176 L N 6.991 128.214 121.223 0.000 0.000 2.315 176 L HA 0.375 4.717 4.340 0.002 0.000 0.283 176 L C -2.054 174.787 176.870 -0.049 0.000 1.089 176 L CA -1.714 53.108 54.840 -0.030 0.000 0.833 176 L CB 0.812 42.862 42.059 -0.015 0.000 1.170 176 L HN 0.619 nan 8.230 nan 0.000 0.442 177 P HA 0.246 nan 4.420 nan 0.000 0.270 177 P C 0.453 177.709 177.300 -0.074 0.000 1.223 177 P CA 0.612 63.670 63.100 -0.069 0.000 0.785 177 P CB 0.702 32.356 31.700 -0.077 0.000 0.923 178 G N 2.118 110.890 108.800 -0.047 0.000 2.550 178 G HA2 -0.285 3.676 3.960 0.002 0.000 0.277 178 G HA3 -0.285 3.676 3.960 0.002 0.000 0.277 178 G C -0.106 174.779 174.900 -0.026 0.000 1.190 178 G CA -0.212 44.866 45.100 -0.037 0.000 0.971 178 G HN 0.758 nan 8.290 nan 0.000 0.559 179 R N 1.077 121.565 120.500 -0.020 0.000 2.537 179 R HA 0.107 4.448 4.340 0.002 0.000 0.281 179 R C 0.086 176.384 176.300 -0.004 0.000 0.988 179 R CA 0.553 56.649 56.100 -0.007 0.000 1.077 179 R CB 0.119 30.420 30.300 0.002 0.000 0.932 179 R HN 0.452 nan 8.270 nan 0.000 0.409 180 Q N 2.825 122.625 119.800 0.000 0.000 2.466 180 Q HA 0.170 4.511 4.340 0.002 0.000 0.242 180 Q C -0.347 175.658 176.000 0.008 0.000 1.046 180 Q CA -0.198 55.608 55.803 0.005 0.000 0.841 180 Q CB 1.646 30.387 28.738 0.004 0.000 1.193 180 Q HN 0.692 nan 8.270 nan 0.000 0.508 181 T N -1.812 112.750 114.554 0.015 0.000 2.894 181 T HA 0.240 4.591 4.350 0.002 0.000 0.309 181 T C 0.871 175.582 174.700 0.018 0.000 1.208 181 T CA -0.754 61.351 62.100 0.008 0.000 1.016 181 T CB 0.962 69.827 68.868 -0.005 0.000 1.192 181 T HN 0.527 nan 8.240 nan 0.000 0.491 182 N N 1.239 119.944 118.700 0.009 0.000 2.069 182 N HA -0.261 4.480 4.740 0.002 0.000 0.191 182 N C 1.522 177.047 175.510 0.025 0.000 1.031 182 N CA 0.738 53.801 53.050 0.021 0.000 0.852 182 N CB -0.266 38.230 38.487 0.015 0.000 1.018 182 N HN 0.469 nan 8.380 nan 0.000 0.423 183 Q N 1.013 120.796 119.800 -0.029 0.000 2.062 183 Q HA -0.209 4.132 4.340 0.002 0.000 0.209 183 Q C 2.330 178.373 176.000 0.071 0.000 0.996 183 Q CA 2.122 57.899 55.803 -0.044 0.000 0.859 183 Q CB -0.469 28.116 28.738 -0.255 0.000 0.920 183 Q HN 0.748 nan 8.270 nan 0.000 0.415 184 R N -0.152 120.393 120.500 0.075 0.000 2.119 184 R HA 0.174 4.515 4.340 0.002 0.000 0.222 184 R C 2.200 178.630 176.300 0.217 0.000 1.088 184 R CA 1.002 57.192 56.100 0.150 0.000 0.984 184 R CB -0.573 29.852 30.300 0.208 0.000 0.884 184 R HN 0.116 nan 8.270 nan 0.000 0.447 185 A N 2.019 124.926 122.820 0.145 0.000 1.873 185 A HA -0.275 4.046 4.320 0.002 0.000 0.218 185 A C 2.118 179.789 177.584 0.145 0.000 1.193 185 A CA 1.925 54.043 52.037 0.135 0.000 0.629 185 A CB -0.583 18.468 19.000 0.085 0.000 0.826 185 A HN 0.452 nan 8.150 nan 0.000 0.447 186 E N -0.061 120.210 120.200 0.120 0.000 2.049 186 E HA -0.211 4.140 4.350 0.002 0.000 0.198 186 E C 1.817 178.489 176.600 0.120 0.000 1.007 186 E CA 1.863 58.337 56.400 0.123 0.000 0.809 186 E CB -0.425 29.359 29.700 0.141 0.000 0.749 186 E HN 0.777 nan 8.360 nan 0.000 0.450 187 I N -1.646 118.968 120.570 0.075 0.000 2.546 187 I HA -0.130 4.041 4.170 0.002 0.000 0.255 187 I C 1.855 177.924 176.117 -0.080 0.000 1.163 187 I CA 1.425 62.713 61.300 -0.021 0.000 1.457 187 I CB -0.211 37.653 38.000 -0.226 0.000 1.092 187 I HN 0.092 nan 8.210 nan 0.000 0.434 188 H N 1.282 120.389 119.070 0.061 0.000 2.470 188 H HA 0.228 4.785 4.556 0.002 0.000 0.289 188 H C 2.397 177.770 175.328 0.075 0.000 1.033 188 H CA 1.108 57.193 56.048 0.062 0.000 1.331 188 H CB 0.103 29.891 29.762 0.042 0.000 1.414 188 H HN 0.528 nan 8.280 nan 0.000 0.545 189 A N 1.374 124.297 122.820 0.173 0.000 1.883 189 A HA -0.173 4.149 4.320 0.002 0.000 0.217 189 A C 2.691 180.336 177.584 0.102 0.000 1.186 189 A CA 1.930 54.042 52.037 0.125 0.000 0.624 189 A CB -0.894 18.167 19.000 0.101 0.000 0.822 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 A N -1.134 121.753 122.820 0.112 0.000 1.978 190 A HA -0.175 4.146 4.320 0.002 0.000 0.220 190 A C 2.292 179.940 177.584 0.108 0.000 1.170 190 A CA 1.751 53.854 52.037 0.111 0.000 0.636 190 A CB -1.251 17.916 19.000 0.277 0.000 0.810 190 A HN 0.635 nan 8.150 nan 0.000 0.448 191 C N -0.930 118.447 119.300 0.128 0.000 2.453 191 C HA -0.042 4.419 4.460 0.002 0.000 0.277 191 C C 2.661 177.732 174.990 0.134 0.000 1.262 191 C CA 1.392 60.492 59.018 0.137 0.000 1.718 191 C CB -0.829 27.012 27.740 0.170 0.000 2.031 191 C HN 0.698 nan 8.230 nan 0.000 0.480 192 K N 1.951 122.437 120.400 0.143 0.000 2.044 192 K HA -0.140 4.181 4.320 0.002 0.000 0.210 192 K C 2.011 178.706 176.600 0.159 0.000 1.049 192 K CA 2.157 58.530 56.287 0.144 0.000 0.927 192 K CB -0.768 31.816 32.500 0.141 0.000 0.713 192 K HN 0.386 nan 8.250 nan 0.000 0.443 193 A N 0.861 123.747 122.820 0.110 0.000 1.849 193 A HA -0.199 4.122 4.320 0.002 0.000 0.217 193 A C 2.340 180.019 177.584 0.158 0.000 1.202 193 A CA 2.233 54.321 52.037 0.086 0.000 0.629 193 A CB -1.021 17.884 19.000 -0.159 0.000 0.834 193 A HN 0.371 nan 8.150 nan 0.000 0.447 194 I N -0.741 119.865 120.570 0.059 0.000 2.113 194 I HA -0.348 3.823 4.170 0.002 0.000 0.242 194 I C 2.630 178.812 176.117 0.109 0.000 1.064 194 I CA 2.143 63.480 61.300 0.063 0.000 1.320 194 I CB -0.520 37.505 38.000 0.042 0.000 1.028 194 I HN 0.602 nan 8.210 nan 0.000 0.406 195 E N 0.612 120.880 120.200 0.114 0.000 2.086 195 E HA -0.312 4.039 4.350 0.002 0.000 0.200 195 E C 2.200 178.866 176.600 0.110 0.000 1.012 195 E CA 1.738 58.201 56.400 0.104 0.000 0.812 195 E CB -0.018 29.746 29.700 0.107 0.000 0.743 195 E HN 0.492 nan 8.360 nan 0.000 0.453 196 Q N -0.133 119.767 119.800 0.167 0.000 1.948 196 Q HA -0.228 4.114 4.340 0.002 0.000 0.205 196 Q C 2.350 178.407 176.000 0.095 0.000 0.992 196 Q CA 1.426 57.322 55.803 0.155 0.000 0.849 196 Q CB -0.382 28.554 28.738 0.329 0.000 0.918 196 Q HN 0.401 nan 8.270 nan 0.000 0.421 197 A N 1.499 124.452 122.820 0.221 0.000 1.909 197 A HA -0.379 3.943 4.320 0.002 0.000 0.221 197 A C 2.340 179.950 177.584 0.043 0.000 1.223 197 A CA 3.395 55.523 52.037 0.153 0.000 0.658 197 A CB -1.483 17.675 19.000 0.264 0.000 0.831 197 A HN 0.456 nan 8.150 nan 0.000 0.462 198 K N -1.780 118.650 120.400 0.049 0.000 2.034 198 K HA -0.245 4.076 4.320 0.002 0.000 0.214 198 K C 2.280 178.881 176.600 0.001 0.000 1.051 198 K CA 2.738 59.038 56.287 0.021 0.000 0.931 198 K CB -1.968 30.549 32.500 0.029 0.000 0.715 198 K HN 0.546 nan 8.250 nan 0.000 0.446 199 T N 0.158 114.713 114.554 0.000 0.000 2.778 199 T HA -0.147 4.204 4.350 0.002 0.000 0.269 199 T C 1.675 176.349 174.700 -0.043 0.000 1.050 199 T CA 1.524 63.613 62.100 -0.019 0.000 1.137 199 T CB -0.225 68.631 68.868 -0.020 0.000 0.860 199 T HN 0.536 nan 8.240 nan 0.000 0.468 200 Q N 0.971 120.732 119.800 -0.064 0.000 2.365 200 Q HA 0.170 4.511 4.340 0.002 0.000 0.203 200 Q C 0.457 176.424 176.000 -0.056 0.000 0.929 200 Q CA -0.030 55.721 55.803 -0.087 0.000 0.948 200 Q CB -0.248 28.397 28.738 -0.156 0.000 1.043 200 Q HN 0.507 nan 8.270 nan 0.000 0.505 201 N N 0.759 119.437 118.700 -0.036 0.000 2.725 201 N HA -0.222 4.519 4.740 0.002 0.000 0.251 201 N C -0.786 174.705 175.510 -0.031 0.000 1.031 201 N CA 0.443 53.476 53.050 -0.028 0.000 0.720 201 N CB -0.966 37.505 38.487 -0.028 0.000 0.930 201 N HN 0.265 nan 8.380 nan 0.000 0.543 202 I N 1.296 121.849 120.570 -0.027 0.000 2.406 202 I HA 0.318 4.490 4.170 0.002 0.000 0.290 202 I C 0.964 177.051 176.117 -0.051 0.000 0.999 202 I CA -1.011 60.269 61.300 -0.034 0.000 1.124 202 I CB 1.409 39.406 38.000 -0.006 0.000 1.289 202 I HN 0.121 nan 8.210 nan 0.000 0.441 203 N N 6.131 124.777 118.700 -0.091 0.000 2.356 203 N HA 0.040 4.781 4.740 0.002 0.000 0.178 203 N C -0.630 174.758 175.510 -0.203 0.000 1.075 203 N CA 0.209 53.190 53.050 -0.115 0.000 0.889 203 N CB -0.053 38.374 38.487 -0.099 0.000 0.999 203 N HN 0.655 nan 8.380 nan 0.000 0.464 204 K N 0.744 120.948 120.400 -0.327 0.000 2.565 204 K HA 0.536 4.857 4.320 0.002 0.000 0.249 204 K C -1.132 175.113 176.600 -0.591 0.000 0.958 204 K CA -0.889 55.033 56.287 -0.608 0.000 0.806 204 K CB 1.832 33.651 32.500 -1.136 0.000 1.194 204 K HN 0.127 nan 8.250 nan 0.000 0.434 205 L N -0.959 120.062 121.223 -0.336 0.000 2.393 205 L HA 0.711 5.052 4.340 0.002 0.000 0.260 205 L C -0.936 175.926 176.870 -0.014 0.000 1.002 205 L CA -1.434 53.339 54.840 -0.112 0.000 0.818 205 L CB 2.124 44.118 42.059 -0.109 0.000 1.369 205 L HN 0.304 nan 8.230 nan 0.000 0.412 206 V N 3.091 123.015 119.914 0.017 0.000 2.270 206 V HA 0.281 4.403 4.120 0.002 0.000 0.263 206 V C 0.098 175.965 176.094 -0.379 0.000 1.066 206 V CA -0.197 61.998 62.300 -0.176 0.000 0.857 206 V CB 0.996 32.722 31.823 -0.162 0.000 1.099 206 V HN 0.639 nan 8.190 nan 0.000 0.476 207 L N 5.929 126.849 121.223 -0.505 0.000 2.283 207 L HA 0.511 4.852 4.340 0.002 0.000 0.287 207 L C -0.687 175.888 176.870 -0.492 0.000 1.073 207 L CA -0.214 54.315 54.840 -0.518 0.000 0.822 207 L CB 0.352 42.008 42.059 -0.671 0.000 1.186 207 L HN 0.474 nan 8.230 nan 0.000 0.436 208 Y N 3.724 123.724 120.300 -0.500 0.000 2.316 208 Y HA 0.588 5.139 4.550 0.003 0.000 0.324 208 Y C 0.764 176.514 175.900 -0.250 0.000 1.267 208 Y CA 0.074 57.903 58.100 -0.451 0.000 1.311 208 Y CB 1.841 39.773 38.460 -0.880 0.000 1.267 208 Y HN 0.626 nan 8.280 nan 0.000 0.516 209 T N -0.003 114.564 114.554 0.021 0.000 2.722 209 T HA 0.197 4.549 4.350 0.002 0.000 0.314 209 T C -0.911 173.737 174.700 -0.086 0.000 1.675 209 T CA -0.921 61.192 62.100 0.023 0.000 1.003 209 T CB 0.468 69.394 68.868 0.098 0.000 1.602 209 T HN 0.665 nan 8.240 nan 0.000 0.496 210 N N 0.711 119.366 118.700 -0.075 0.000 2.204 210 N HA 0.231 4.972 4.740 0.002 0.000 0.219 210 N C 0.008 175.580 175.510 0.102 0.000 1.151 210 N CA -0.337 52.601 53.050 -0.187 0.000 0.867 210 N CB 0.794 39.196 38.487 -0.141 0.000 1.043 210 N HN 0.344 nan 8.380 nan 0.000 0.516 211 S N 0.792 116.583 115.700 0.152 0.000 2.409 211 S HA 0.260 4.731 4.470 0.002 0.000 0.308 211 S C 0.974 175.704 174.600 0.216 0.000 1.080 211 S CA -0.548 57.778 58.200 0.211 0.000 1.081 211 S CB 0.052 63.378 63.200 0.209 0.000 1.009 211 S HN 0.036 nan 8.310 nan 0.000 0.502 212 M N 4.197 123.928 119.600 0.219 0.000 2.200 212 M HA 0.043 4.525 4.480 0.002 0.000 0.265 212 M C 1.480 177.771 176.300 -0.015 0.000 1.066 212 M CA 1.044 56.383 55.300 0.064 0.000 1.127 212 M CB -1.358 31.250 32.600 0.015 0.000 1.379 212 M HN 0.862 nan 8.290 nan 0.000 0.420 213 F N 1.126 121.101 119.950 0.041 0.000 2.192 213 F HA -0.226 4.302 4.527 0.002 0.000 0.301 213 F C 1.942 177.797 175.800 0.091 0.000 1.079 213 F CA 1.648 59.730 58.000 0.137 0.000 1.303 213 F CB -0.233 38.935 39.000 0.280 0.000 1.024 213 F HN 0.130 nan 8.300 nan 0.000 0.494 214 T N 0.752 115.351 114.554 0.075 0.000 2.814 214 T HA -0.026 4.326 4.350 0.002 0.000 0.254 214 T C 2.142 176.639 174.700 -0.339 0.000 1.037 214 T CA 1.399 63.486 62.100 -0.020 0.000 1.143 214 T CB -0.369 68.554 68.868 0.091 0.000 0.866 214 T HN 0.196 nan 8.240 nan 0.000 0.431 215 I N 1.886 122.265 120.570 -0.317 0.000 2.118 215 I HA -0.268 3.903 4.170 0.002 0.000 0.241 215 I C 2.299 177.991 176.117 -0.709 0.000 1.070 215 I CA 1.561 62.570 61.300 -0.485 0.000 1.327 215 I CB -0.462 37.416 38.000 -0.203 0.000 1.034 215 I HN 0.330 nan 8.210 nan 0.000 0.405 216 N N 0.134 118.342 118.700 -0.820 0.000 2.205 216 N HA -0.149 4.592 4.740 0.002 0.000 0.186 216 N C 1.811 176.333 175.510 -1.647 0.000 1.015 216 N CA 1.021 53.269 53.050 -1.337 0.000 0.862 216 N CB -0.251 37.125 38.487 -1.852 0.000 0.986 216 N HN 0.453 nan 8.380 nan 0.000 0.429 217 G N 1.525 109.522 108.800 -1.337 0.000 2.556 217 G HA2 -0.206 3.755 3.960 0.002 0.000 0.215 217 G HA3 -0.206 3.755 3.960 0.002 0.000 0.215 217 G C 1.354 175.636 174.900 -1.030 0.000 1.258 217 G CA 0.272 44.616 45.100 -1.260 0.000 0.811 217 G HN 0.126 nan 8.290 nan 0.000 0.557 218 I N 1.888 121.999 120.570 -0.766 0.000 2.290 218 I HA -0.189 3.982 4.170 0.002 0.000 0.253 218 I C 2.700 178.420 176.117 -0.662 0.000 1.112 218 I CA 2.314 63.213 61.300 -0.668 0.000 1.377 218 I CB -0.286 37.141 38.000 -0.955 0.000 1.060 218 I HN 0.377 nan 8.210 nan 0.000 0.428 219 T N -4.407 109.709 114.554 -0.731 0.000 3.092 219 T HA 0.310 4.661 4.350 0.002 0.000 0.258 219 T C 0.873 175.287 174.700 -0.477 0.000 1.031 219 T CA 0.428 62.209 62.100 -0.532 0.000 0.925 219 T CB -0.130 68.460 68.868 -0.463 0.000 1.036 219 T HN 0.407 nan 8.240 nan 0.000 0.544 220 N N -1.289 117.050 118.700 -0.602 0.000 3.005 220 N HA 0.210 4.951 4.740 0.002 0.000 0.323 220 N C 0.464 175.655 175.510 -0.532 0.000 0.902 220 N CA -0.343 52.407 53.050 -0.500 0.000 1.500 220 N CB -0.144 38.048 38.487 -0.491 0.000 0.988 220 N HN 0.024 nan 8.380 nan 0.000 1.422 221 W N 2.330 123.104 121.300 -0.875 0.000 2.290 221 W HA -0.151 4.510 4.660 0.002 0.000 0.311 221 W C 2.202 177.577 176.519 -1.906 0.000 1.238 221 W CA 0.764 57.249 57.345 -1.434 0.000 1.255 221 W CB -1.478 26.947 29.460 -1.726 0.000 1.145 221 W HN 0.064 nan 8.180 nan 0.000 0.506 222 V N 1.563 120.715 119.914 -1.270 0.000 2.214 222 V HA -0.395 3.727 4.120 0.002 0.000 0.247 222 V C 2.384 178.099 176.094 -0.633 0.000 1.051 222 V CA 3.131 64.879 62.300 -0.919 0.000 1.003 222 V CB -0.895 30.584 31.823 -0.574 0.000 0.635 222 V HN 0.351 nan 8.190 nan 0.000 0.447 223 Q N 0.281 119.811 119.800 -0.450 0.000 2.084 223 Q HA -0.280 4.061 4.340 0.002 0.000 0.215 223 Q C 2.182 178.013 176.000 -0.281 0.000 1.020 223 Q CA 2.356 57.982 55.803 -0.295 0.000 0.887 223 Q CB -1.444 27.149 28.738 -0.242 0.000 0.975 223 Q HN 0.752 nan 8.270 nan 0.000 0.413 224 G N 0.871 109.481 108.800 -0.317 0.000 2.604 224 G HA2 -0.268 3.693 3.960 0.002 0.000 0.216 224 G HA3 -0.268 3.693 3.960 0.002 0.000 0.216 224 G C 0.746 175.543 174.900 -0.172 0.000 1.265 224 G CA 0.922 45.896 45.100 -0.210 0.000 0.804 224 G HN 0.392 nan 8.290 nan 0.000 0.579 225 W N 1.728 122.767 121.300 -0.434 0.000 2.231 225 W HA -0.227 4.434 4.660 0.002 0.000 0.315 225 W C 2.620 178.609 176.519 -0.883 0.000 1.283 225 W CA 1.775 58.717 57.345 -0.671 0.000 1.303 225 W CB -0.846 28.026 29.460 -0.980 0.000 1.124 225 W HN 0.382 nan 8.180 nan 0.000 0.516 226 K N 0.043 120.104 120.400 -0.565 0.000 2.026 226 K HA -0.132 4.190 4.320 0.002 0.000 0.208 226 K C 1.247 177.783 176.600 -0.107 0.000 1.048 226 K CA 1.293 57.377 56.287 -0.338 0.000 0.929 226 K CB -0.651 31.767 32.500 -0.136 0.000 0.713 226 K HN 0.033 nan 8.250 nan 0.000 0.439 227 K N 1.781 122.123 120.400 -0.097 0.000 3.322 227 K HA -0.008 4.313 4.320 0.002 0.000 0.291 227 K C -0.469 176.117 176.600 -0.023 0.000 1.131 227 K CA 0.344 56.608 56.287 -0.038 0.000 1.185 227 K CB -0.563 31.910 32.500 -0.044 0.000 1.338 227 K HN 0.441 nan 8.250 nan 0.000 0.380 228 N N -3.158 115.538 118.700 -0.007 0.000 3.514 228 N HA -0.035 4.706 4.740 0.002 0.000 0.141 228 N C 0.334 175.872 175.510 0.046 0.000 1.024 228 N CA 0.062 53.120 53.050 0.013 0.000 2.902 228 N CB -0.289 38.198 38.487 -0.001 0.000 1.202 228 N HN 0.111 nan 8.380 nan 0.000 0.789 229 G N -0.649 108.222 108.800 0.118 0.000 2.153 229 G HA2 -0.326 3.636 3.960 0.002 0.000 0.252 229 G HA3 -0.326 3.636 3.960 0.002 0.000 0.252 229 G C 0.021 175.124 174.900 0.338 0.000 0.994 229 G CA 0.116 45.351 45.100 0.224 0.000 0.698 229 G HN 0.656 nan 8.290 nan 0.000 0.521 230 W N -1.360 119.933 121.300 -0.012 0.000 5.655 230 W HA -0.102 4.559 4.660 0.002 0.000 0.428 230 W C 0.329 176.695 176.519 -0.256 0.000 1.712 230 W CA 0.735 58.002 57.345 -0.130 0.000 0.956 230 W CB -1.390 28.018 29.460 -0.086 0.000 2.931 230 W HN 0.267 nan 8.180 nan 0.000 1.293 231 K N 0.595 120.914 120.400 -0.135 0.000 2.323 231 K HA 0.503 4.824 4.320 0.002 0.000 0.259 231 K C 0.442 176.898 176.600 -0.239 0.000 0.947 231 K CA -0.860 55.343 56.287 -0.141 0.000 0.819 231 K CB 1.865 34.333 32.500 -0.054 0.000 1.109 231 K HN -0.006 nan 8.250 nan 0.000 0.429 232 T N 0.379 114.786 114.554 -0.246 0.000 2.856 232 T HA -0.048 4.303 4.350 0.002 0.000 0.306 232 T C 1.390 176.026 174.700 -0.106 0.000 1.062 232 T CA 0.319 62.287 62.100 -0.219 0.000 1.083 232 T CB 0.482 69.246 68.868 -0.174 0.000 0.984 232 T HN 0.560 nan 8.240 nan 0.000 0.542 233 S N 1.840 117.494 115.700 -0.077 0.000 2.571 233 S HA 0.013 4.484 4.470 0.002 0.000 0.245 233 S C 1.296 175.866 174.600 -0.051 0.000 0.976 233 S CA 0.930 59.097 58.200 -0.055 0.000 0.954 233 S CB -0.682 62.474 63.200 -0.073 0.000 0.756 233 S HN 0.762 nan 8.310 nan 0.000 0.535 234 A N -0.476 122.310 122.820 -0.057 0.000 2.545 234 A HA 0.613 4.935 4.320 0.002 0.000 0.263 234 A C 1.057 178.617 177.584 -0.040 0.000 1.202 234 A CA 0.296 52.307 52.037 -0.043 0.000 0.959 234 A CB -0.210 18.765 19.000 -0.041 0.000 1.124 234 A HN 1.226 nan 8.150 nan 0.000 0.543 235 G N 1.268 110.040 108.800 -0.047 0.000 2.401 235 G HA2 -0.136 3.826 3.960 0.002 0.000 0.283 235 G HA3 -0.136 3.826 3.960 0.002 0.000 0.283 235 G C -0.346 174.529 174.900 -0.042 0.000 1.117 235 G CA 0.420 45.496 45.100 -0.040 0.000 1.051 235 G HN 1.264 nan 8.290 nan 0.000 0.510 236 K N -0.496 119.868 120.400 -0.060 0.000 2.598 236 K HA 0.415 4.736 4.320 0.002 0.000 0.271 236 K C -0.365 176.189 176.600 -0.077 0.000 0.947 236 K CA -1.181 55.074 56.287 -0.054 0.000 0.854 236 K CB 1.166 33.640 32.500 -0.044 0.000 1.401 236 K HN -0.002 nan 8.250 nan 0.000 0.415 237 E N 1.603 121.770 120.200 -0.054 0.000 3.379 237 E HA -0.089 4.262 4.350 0.002 0.000 0.257 237 E C 0.057 176.601 176.600 -0.094 0.000 0.882 237 E CA 0.451 56.820 56.400 -0.052 0.000 0.962 237 E CB -0.081 29.600 29.700 -0.032 0.000 0.900 237 E HN 0.368 nan 8.360 nan 0.000 0.560 238 V N 6.423 126.250 119.914 -0.146 0.000 2.416 238 V HA -0.107 4.014 4.120 0.002 0.000 0.260 238 V C 2.033 178.090 176.094 -0.062 0.000 1.018 238 V CA 0.249 62.379 62.300 -0.284 0.000 1.120 238 V CB -0.659 30.786 31.823 -0.630 0.000 1.081 238 V HN 0.581 nan 8.190 nan 0.000 0.474 239 I N 3.928 124.489 120.570 -0.015 0.000 2.143 239 I HA -0.299 3.872 4.170 0.002 0.000 0.245 239 I C 1.374 177.557 176.117 0.110 0.000 1.068 239 I CA 1.944 63.273 61.300 0.049 0.000 1.326 239 I CB -0.331 37.706 38.000 0.062 0.000 1.028 239 I HN 0.629 nan 8.210 nan 0.000 0.412 240 N N 0.612 119.460 118.700 0.247 0.000 2.346 240 N HA 0.020 4.761 4.740 0.002 0.000 0.225 240 N C 1.235 176.925 175.510 0.300 0.000 1.144 240 N CA -0.107 53.093 53.050 0.251 0.000 0.837 240 N CB 0.193 38.865 38.487 0.309 0.000 1.069 240 N HN 0.266 nan 8.380 nan 0.000 0.487 241 K N 1.537 122.076 120.400 0.231 0.000 1.988 241 K HA -0.308 4.014 4.320 0.002 0.000 0.221 241 K C 1.676 178.229 176.600 -0.078 0.000 1.053 241 K CA 1.707 58.018 56.287 0.040 0.000 0.959 241 K CB -0.084 32.215 32.500 -0.334 0.000 0.728 241 K HN 0.275 nan 8.250 nan 0.000 0.447 242 E N 0.294 120.425 120.200 -0.114 0.000 2.136 242 E HA -0.295 4.056 4.350 0.002 0.000 0.208 242 E C 1.553 178.161 176.600 0.013 0.000 1.035 242 E CA 2.255 58.614 56.400 -0.067 0.000 0.838 242 E CB -0.112 29.572 29.700 -0.027 0.000 0.748 242 E HN 0.426 nan 8.360 nan 0.000 0.459 243 D N -0.475 119.936 120.400 0.019 0.000 2.078 243 D HA -0.158 4.483 4.640 0.002 0.000 0.193 243 D C 1.915 178.152 176.300 -0.104 0.000 0.990 243 D CA 1.114 55.068 54.000 -0.077 0.000 0.827 243 D CB -0.607 40.070 40.800 -0.205 0.000 0.975 243 D HN 0.243 nan 8.370 nan 0.000 0.451 244 F N 1.492 121.524 119.950 0.137 0.000 2.126 244 F HA -0.180 4.349 4.527 0.002 0.000 0.299 244 F C 2.598 178.515 175.800 0.196 0.000 1.096 244 F CA 0.455 58.575 58.000 0.199 0.000 1.255 244 F CB -1.039 38.229 39.000 0.447 0.000 0.997 244 F HN -0.187 nan 8.300 nan 0.000 0.479 245 V N 0.244 120.353 119.914 0.324 0.000 2.231 245 V HA -0.374 3.748 4.120 0.002 0.000 0.248 245 V C 2.648 178.841 176.094 0.164 0.000 1.054 245 V CA 1.953 64.377 62.300 0.207 0.000 1.015 245 V CB -1.681 30.136 31.823 -0.010 0.000 0.638 245 V HN 0.376 nan 8.190 nan 0.000 0.444 246 A N 0.218 123.105 122.820 0.113 0.000 1.859 246 A HA -0.291 4.031 4.320 0.002 0.000 0.218 246 A C 2.224 179.880 177.584 0.121 0.000 1.209 246 A CA 2.560 54.662 52.037 0.109 0.000 0.639 246 A CB -0.924 18.151 19.000 0.125 0.000 0.835 246 A HN 0.474 nan 8.150 nan 0.000 0.450 247 L N 0.036 121.324 121.223 0.107 0.000 2.021 247 L HA -0.228 4.114 4.340 0.002 0.000 0.215 247 L C 2.324 179.303 176.870 0.183 0.000 1.074 247 L CA 2.823 57.747 54.840 0.141 0.000 0.760 247 L CB -0.779 41.359 42.059 0.132 0.000 0.889 247 L HN 0.627 nan 8.230 nan 0.000 0.433 248 E N -0.295 120.024 120.200 0.198 0.000 2.106 248 E HA -0.299 4.052 4.350 0.002 0.000 0.192 248 E C 2.374 179.060 176.600 0.144 0.000 0.984 248 E CA 1.165 57.668 56.400 0.172 0.000 0.806 248 E CB -0.123 29.692 29.700 0.190 0.000 0.750 248 E HN 0.613 nan 8.360 nan 0.000 0.458 249 R N 0.369 120.952 120.500 0.138 0.000 2.117 249 R HA -0.176 4.165 4.340 0.002 0.000 0.243 249 R C 2.043 178.403 176.300 0.100 0.000 1.143 249 R CA 1.581 57.746 56.100 0.109 0.000 0.968 249 R CB -0.275 30.083 30.300 0.097 0.000 0.863 249 R HN 0.128 nan 8.270 nan 0.000 0.444 250 L N 0.982 122.274 121.223 0.115 0.000 2.418 250 L HA 0.040 4.381 4.340 0.002 0.000 0.218 250 L C 2.356 179.293 176.870 0.111 0.000 1.125 250 L CA 1.454 56.358 54.840 0.106 0.000 0.835 250 L CB -0.210 41.916 42.059 0.112 0.000 0.953 250 L HN 0.353 nan 8.230 nan 0.000 0.454 251 T N -3.662 110.978 114.554 0.144 0.000 2.833 251 T HA -0.180 4.171 4.350 0.002 0.000 0.269 251 T C 1.132 175.888 174.700 0.093 0.000 1.054 251 T CA 0.150 62.341 62.100 0.151 0.000 1.135 251 T CB -0.428 68.557 68.868 0.195 0.000 0.869 251 T HN 0.066 nan 8.240 nan 0.000 0.466 252 Q N 1.739 121.588 119.800 0.081 0.000 2.751 252 Q HA 0.314 4.655 4.340 0.002 0.000 0.338 252 Q C 1.442 177.466 176.000 0.039 0.000 1.085 252 Q CA 1.134 56.971 55.803 0.057 0.000 1.123 252 Q CB -0.790 27.982 28.738 0.056 0.000 0.975 252 Q HN 0.685 nan 8.270 nan 0.000 0.399 253 G N 2.257 111.075 108.800 0.029 0.000 2.234 253 G HA2 -0.272 3.689 3.960 0.002 0.000 0.260 253 G HA3 -0.272 3.689 3.960 0.002 0.000 0.260 253 G C 0.145 175.044 174.900 -0.002 0.000 0.987 253 G CA 0.213 45.321 45.100 0.013 0.000 0.625 253 G HN 0.477 nan 8.290 nan 0.000 0.532 254 M N 0.826 120.429 119.600 0.005 0.000 2.314 254 M HA 0.421 4.902 4.480 0.002 0.000 0.342 254 M C -0.249 176.034 176.300 -0.027 0.000 1.171 254 M CA -0.450 54.835 55.300 -0.024 0.000 1.098 254 M CB 1.255 33.847 32.600 -0.013 0.000 1.559 254 M HN 0.143 nan 8.290 nan 0.000 0.459 255 D N 3.552 123.901 120.400 -0.085 0.000 2.590 255 D HA 0.258 4.900 4.640 0.002 0.000 0.280 255 D C -0.462 175.807 176.300 -0.051 0.000 1.197 255 D CA -0.373 53.598 54.000 -0.048 0.000 0.967 255 D CB 0.018 40.776 40.800 -0.069 0.000 0.987 255 D HN 0.251 nan 8.370 nan 0.000 0.508 256 I N 1.141 121.671 120.570 -0.066 0.000 2.588 256 I HA 0.121 4.292 4.170 0.002 0.000 0.283 256 I C 0.694 176.733 176.117 -0.130 0.000 1.119 256 I CA 0.113 61.268 61.300 -0.242 0.000 1.419 256 I CB 0.595 38.250 38.000 -0.575 0.000 1.394 256 I HN 0.392 nan 8.210 nan 0.000 0.562 257 Q N 6.338 126.035 119.800 -0.172 0.000 2.644 257 Q HA 0.193 4.535 4.340 0.002 0.000 0.245 257 Q C -1.447 174.411 176.000 -0.237 0.000 1.064 257 Q CA -0.692 55.058 55.803 -0.088 0.000 0.860 257 Q CB 0.481 29.186 28.738 -0.056 0.000 1.145 257 Q HN 0.533 nan 8.270 nan 0.000 0.515 258 W N 3.499 124.706 121.300 -0.155 0.000 2.489 258 W HA 0.123 4.784 4.660 0.001 0.000 0.327 258 W C 0.202 176.571 176.519 -0.249 0.000 1.436 258 W CA -0.026 57.202 57.345 -0.196 0.000 1.315 258 W CB 0.048 29.417 29.460 -0.151 0.000 1.373 258 W HN 0.448 nan 8.180 nan 0.000 0.557 259 M N 2.709 122.183 119.600 -0.210 0.000 2.598 259 M HA 0.309 4.791 4.480 0.002 0.000 0.317 259 M C -0.817 175.437 176.300 -0.076 0.000 1.179 259 M CA -0.836 54.286 55.300 -0.296 0.000 0.936 259 M CB 1.582 33.622 32.600 -0.933 0.000 1.713 259 M HN 0.423 nan 8.290 nan 0.000 0.460 260 H N 2.150 121.189 119.070 -0.051 0.000 2.466 260 H HA 0.743 5.300 4.556 0.002 0.000 0.338 260 H C -1.565 173.767 175.328 0.006 0.000 1.091 260 H CA -0.911 55.139 56.048 0.003 0.000 1.207 260 H CB 1.050 30.798 29.762 -0.023 0.000 1.466 260 H HN 0.489 nan 8.280 nan 0.000 0.493 261 V N 3.359 122.931 119.914 -0.570 0.000 2.555 261 V HA 0.587 4.708 4.120 0.002 0.000 0.302 261 V C -2.713 172.979 176.094 -0.670 0.000 1.038 261 V CA -2.636 59.337 62.300 -0.545 0.000 0.887 261 V CB 1.351 32.950 31.823 -0.374 0.000 0.991 261 V HN 0.715 nan 8.190 nan 0.000 0.434 262 P HA 0.208 nan 4.420 nan 0.000 0.271 262 P C 0.892 178.161 177.300 -0.051 0.000 1.238 262 P CA 0.736 63.775 63.100 -0.101 0.000 0.794 262 P CB 0.407 32.115 31.700 0.014 0.000 0.959 263 G N 0.202 109.050 108.800 0.081 0.000 2.611 263 G HA2 -0.157 3.805 3.960 0.002 0.000 0.147 263 G HA3 -0.157 3.805 3.960 0.002 0.000 0.147 263 G C 0.180 175.135 174.900 0.092 0.000 1.798 263 G CA 0.348 45.519 45.100 0.118 0.000 0.973 263 G HN 0.582 nan 8.290 nan 0.000 0.416 264 H N 0.406 119.517 119.070 0.069 0.000 2.689 264 H HA 0.170 4.727 4.556 0.001 0.000 0.290 264 H C 2.337 177.716 175.328 0.085 0.000 1.089 264 H CA 0.462 56.548 56.048 0.063 0.000 1.194 264 H CB -0.262 29.524 29.762 0.040 0.000 1.289 264 H HN 0.316 nan 8.280 nan 0.000 0.616 265 S N -1.159 114.677 115.700 0.226 0.000 2.584 265 S HA -0.018 4.453 4.470 0.002 0.000 0.240 265 S C 1.996 176.676 174.600 0.133 0.000 0.975 265 S CA 0.456 58.806 58.200 0.249 0.000 0.949 265 S CB -0.259 63.198 63.200 0.428 0.000 0.761 265 S HN 0.665 nan 8.310 nan 0.000 0.536 266 G N 0.012 108.861 108.800 0.082 0.000 2.176 266 G HA2 -0.221 3.740 3.960 0.002 0.000 0.232 266 G HA3 -0.221 3.740 3.960 0.002 0.000 0.232 266 G C -0.191 174.580 174.900 -0.214 0.000 0.986 266 G CA -0.282 44.762 45.100 -0.094 0.000 0.643 266 G HN 0.476 nan 8.290 nan 0.000 0.522 267 F N 1.880 121.756 119.950 -0.123 0.000 2.466 267 F HA 0.403 4.931 4.527 0.002 0.000 0.363 267 F C 1.971 177.599 175.800 -0.288 0.000 1.109 267 F CA -1.183 56.708 58.000 -0.182 0.000 1.161 267 F CB 0.313 39.216 39.000 -0.161 0.000 1.117 267 F HN -0.080 nan 8.300 nan 0.000 0.539 268 I N 2.840 123.280 120.570 -0.217 0.000 2.065 268 I HA -0.337 3.834 4.170 0.002 0.000 0.236 268 I C 2.582 178.361 176.117 -0.563 0.000 1.028 268 I CA 1.988 63.093 61.300 -0.325 0.000 1.299 268 I CB -1.638 36.180 38.000 -0.303 0.000 1.015 268 I HN 0.746 nan 8.210 nan 0.000 0.396 269 G N 1.075 109.353 108.800 -0.871 0.000 2.606 269 G HA2 -0.404 3.557 3.960 0.002 0.000 0.221 269 G HA3 -0.404 3.557 3.960 0.002 0.000 0.221 269 G C 1.533 175.749 174.900 -1.140 0.000 1.152 269 G CA 1.422 45.538 45.100 -1.640 0.000 0.765 269 G HN 0.560 nan 8.290 nan 0.000 0.595 270 N N 1.266 119.581 118.700 -0.641 0.000 2.171 270 N HA -0.099 4.642 4.740 0.002 0.000 0.184 270 N C 2.320 177.697 175.510 -0.222 0.000 1.021 270 N CA 1.541 54.463 53.050 -0.214 0.000 0.854 270 N CB -0.212 38.234 38.487 -0.069 0.000 0.994 270 N HN 0.692 nan 8.380 nan 0.000 0.426 271 E N 0.005 120.057 120.200 -0.247 0.000 2.204 271 E HA -0.125 4.226 4.350 0.002 0.000 0.194 271 E C 1.288 177.773 176.600 -0.190 0.000 0.989 271 E CA 0.767 57.049 56.400 -0.197 0.000 0.824 271 E CB -0.098 29.506 29.700 -0.161 0.000 0.756 271 E HN 0.301 nan 8.360 nan 0.000 0.477 272 E N 0.825 120.840 120.200 -0.309 0.000 2.158 272 E HA -0.024 4.328 4.350 0.002 0.000 0.191 272 E C 2.049 178.597 176.600 -0.088 0.000 0.982 272 E CA 0.995 57.252 56.400 -0.239 0.000 0.823 272 E CB 0.051 29.401 29.700 -0.582 0.000 0.766 272 E HN 0.426 nan 8.360 nan 0.000 0.468 273 A N 1.649 124.388 122.820 -0.135 0.000 1.968 273 A HA -0.162 4.159 4.320 0.002 0.000 0.217 273 A C 1.997 179.588 177.584 0.011 0.000 1.169 273 A CA 1.492 53.538 52.037 0.014 0.000 0.638 273 A CB -0.282 18.738 19.000 0.035 0.000 0.812 273 A HN 0.207 nan 8.150 nan 0.000 0.446 274 D N -0.166 120.212 120.400 -0.037 0.000 2.084 274 D HA -0.205 4.436 4.640 0.002 0.000 0.196 274 D C 2.111 178.410 176.300 -0.001 0.000 0.985 274 D CA 1.223 55.207 54.000 -0.027 0.000 0.826 274 D CB -0.301 40.453 40.800 -0.078 0.000 0.978 274 D HN 0.394 nan 8.370 nan 0.000 0.456 275 R N 0.145 120.639 120.500 -0.010 0.000 2.133 275 R HA -0.180 4.161 4.340 0.002 0.000 0.245 275 R C 2.784 179.108 176.300 0.041 0.000 1.137 275 R CA 1.414 57.523 56.100 0.015 0.000 0.947 275 R CB -0.503 29.808 30.300 0.017 0.000 0.865 275 R HN 0.289 nan 8.270 nan 0.000 0.437 276 L N -0.169 121.092 121.223 0.063 0.000 1.989 276 L HA -0.190 4.151 4.340 0.002 0.000 0.211 276 L C 2.706 179.615 176.870 0.065 0.000 1.071 276 L CA 1.472 56.360 54.840 0.080 0.000 0.749 276 L CB -0.698 41.431 42.059 0.117 0.000 0.890 276 L HN 0.352 nan 8.230 nan 0.000 0.431 277 A N -0.247 122.608 122.820 0.059 0.000 2.032 277 A HA -0.221 4.100 4.320 0.002 0.000 0.221 277 A C 2.364 179.976 177.584 0.047 0.000 1.165 277 A CA 1.535 53.605 52.037 0.055 0.000 0.645 277 A CB -0.473 18.558 19.000 0.052 0.000 0.807 277 A HN 0.373 nan 8.150 nan 0.000 0.453 278 R N -0.740 119.785 120.500 0.042 0.000 2.055 278 R HA -0.034 4.307 4.340 0.002 0.000 0.226 278 R C 1.661 177.983 176.300 0.037 0.000 1.135 278 R CA 1.019 57.142 56.100 0.038 0.000 0.959 278 R CB -0.326 29.994 30.300 0.035 0.000 0.854 278 R HN 0.448 nan 8.270 nan 0.000 0.431 279 E N 0.183 120.407 120.200 0.039 0.000 2.396 279 E HA -0.120 4.232 4.350 0.002 0.000 0.200 279 E C 1.731 178.353 176.600 0.038 0.000 1.023 279 E CA 1.064 57.487 56.400 0.038 0.000 0.857 279 E CB -0.141 29.585 29.700 0.043 0.000 0.775 279 E HN 0.489 nan 8.360 nan 0.000 0.525 280 G N 0.375 109.200 108.800 0.042 0.000 2.603 280 G HA2 0.057 4.018 3.960 0.002 0.000 0.214 280 G HA3 0.057 4.018 3.960 0.002 0.000 0.214 280 G C 1.297 176.216 174.900 0.032 0.000 1.140 280 G CA 0.481 45.606 45.100 0.040 0.000 0.800 280 G HN 0.290 nan 8.290 nan 0.000 0.533 281 A N -0.125 122.714 122.820 0.031 0.000 2.500 281 A HA 0.464 4.785 4.320 0.002 0.000 0.267 281 A C 0.889 178.487 177.584 0.023 0.000 1.290 281 A CA -0.285 51.767 52.037 0.026 0.000 0.928 281 A CB -0.169 18.847 19.000 0.027 0.000 1.066 281 A HN 0.264 nan 8.150 nan 0.000 0.516 282 K N -0.353 120.062 120.400 0.024 0.000 2.561 282 K HA 0.141 4.462 4.320 0.002 0.000 0.280 282 K C 1.374 177.984 176.600 0.017 0.000 0.975 282 K CA 0.939 57.239 56.287 0.021 0.000 1.024 282 K CB 0.418 32.931 32.500 0.022 0.000 0.883 282 K HN 0.392 nan 8.250 nan 0.000 0.496 283 Q N 2.471 122.281 119.800 0.016 0.000 2.291 283 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 283 Q C 1.282 177.289 176.000 0.012 0.000 0.976 283 Q CA 2.053 57.864 55.803 0.013 0.000 0.875 283 Q CB -0.561 28.185 28.738 0.013 0.000 0.927 283 Q HN 0.993 nan 8.270 nan 0.000 0.450 284 S N -1.830 113.877 115.700 0.012 0.000 2.261 284 S HA -0.322 4.150 4.470 0.002 0.000 0.247 284 S C 1.286 175.892 174.600 0.010 0.000 1.195 284 S CA 1.111 59.317 58.200 0.011 0.000 1.464 284 S CB -1.514 61.692 63.200 0.009 0.000 1.835 284 S HN 0.899 nan 8.310 nan 0.000 0.598 285 E N 2.211 122.417 120.200 0.010 0.000 2.013 285 E HA -0.203 4.149 4.350 0.002 0.000 0.202 285 E C 0.569 177.174 176.600 0.009 0.000 1.018 285 E CA 1.946 58.351 56.400 0.009 0.000 0.834 285 E CB 0.044 29.749 29.700 0.009 0.000 0.770 285 E HN 0.854 nan 8.360 nan 0.000 0.459 286 D N 0.000 120.406 120.400 0.010 0.000 6.856 286 D HA 0.000 4.641 4.640 0.002 0.000 0.175 286 D CA 0.000 54.006 54.000 0.010 0.000 0.868 286 D CB 0.000 40.805 40.800 0.009 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683