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 1vcb_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 D N 1.445 121.823 120.400 -0.036 0.000 2.304 2 D HA 0.525 5.165 4.640 0.000 0.000 0.247 2 D C -0.684 175.438 176.300 -0.296 0.000 1.089 2 D CA -0.038 53.834 54.000 -0.213 0.000 0.910 2 D CB 2.507 43.145 40.800 -0.271 0.000 1.199 2 D HN 0.223 nan 8.370 nan 0.000 0.426 3 V N 2.062 121.688 119.914 -0.481 0.000 2.769 3 V HA 0.418 4.539 4.120 0.000 0.000 0.312 3 V C -1.145 174.556 176.094 -0.654 0.000 1.061 3 V CA -0.663 61.450 62.300 -0.312 0.000 0.931 3 V CB 1.775 33.541 31.823 -0.095 0.000 1.010 3 V HN 0.334 nan 8.190 nan 0.000 0.433 4 F N 5.337 125.312 119.950 0.042 0.000 2.427 4 F HA 0.671 5.198 4.527 0.000 0.000 0.348 4 F C -0.028 175.784 175.800 0.020 0.000 1.125 4 F CA -0.453 57.572 58.000 0.041 0.000 0.989 4 F CB 1.302 40.346 39.000 0.073 0.000 1.165 4 F HN 0.118 nan 8.300 nan 0.000 0.442 5 L N 3.439 124.692 121.223 0.050 0.000 2.313 5 L HA 0.666 5.006 4.340 0.000 0.000 0.268 5 L C -0.534 176.282 176.870 -0.089 0.000 1.010 5 L CA -0.993 53.815 54.840 -0.053 0.000 0.814 5 L CB 2.264 44.196 42.059 -0.211 0.000 1.304 5 L HN 0.620 nan 8.230 nan 0.000 0.441 6 M N 2.742 122.228 119.600 -0.189 0.000 1.980 6 M HA 0.465 4.945 4.480 0.000 0.000 0.282 6 M C -1.357 174.788 176.300 -0.259 0.000 0.878 6 M CA -0.258 54.805 55.300 -0.395 0.000 0.900 6 M CB 0.769 33.133 32.600 -0.395 0.000 1.577 6 M HN 0.415 nan 8.290 nan 0.000 0.396 7 I N 4.608 125.040 120.570 -0.229 0.000 2.436 7 I HA 0.247 4.417 4.170 0.000 0.000 0.289 7 I C 0.001 176.026 176.117 -0.154 0.000 1.083 7 I CA 0.064 61.264 61.300 -0.168 0.000 1.372 7 I CB 0.314 38.227 38.000 -0.144 0.000 1.408 7 I HN 0.607 nan 8.210 nan 0.000 0.516 8 R N 6.467 126.887 120.500 -0.134 0.000 2.621 8 R HA 0.722 5.062 4.340 0.000 0.000 0.292 8 R C -0.640 175.585 176.300 -0.125 0.000 0.969 8 R CA -0.975 55.049 56.100 -0.125 0.000 0.887 8 R CB 2.746 32.964 30.300 -0.137 0.000 1.180 8 R HN 0.575 nan 8.270 nan 0.000 0.450 9 R N 1.681 122.116 120.500 -0.107 0.000 2.523 9 R HA 0.156 4.496 4.340 0.000 0.000 0.278 9 R C -1.462 174.867 176.300 0.049 0.000 1.150 9 R CA -0.714 55.337 56.100 -0.082 0.000 0.987 9 R CB 0.766 30.908 30.300 -0.263 0.000 1.232 9 R HN 0.786 nan 8.270 nan 0.000 0.424 10 H N 4.104 123.109 119.070 -0.108 0.000 2.581 10 H HA -0.167 4.389 4.556 0.000 0.000 0.308 10 H C -0.067 175.244 175.328 -0.030 0.000 0.924 10 H CA 1.523 57.534 56.048 -0.062 0.000 1.005 10 H CB -0.566 29.174 29.762 -0.036 0.000 1.612 10 H HN 0.848 nan 8.280 nan 0.000 0.332 11 K N -1.359 119.076 120.400 0.059 0.000 3.184 11 K HA -0.269 4.051 4.320 0.000 0.000 0.301 11 K C 0.089 176.753 176.600 0.107 0.000 1.170 11 K CA 1.688 58.027 56.287 0.087 0.000 0.897 11 K CB -0.979 31.573 32.500 0.087 0.000 1.218 11 K HN 0.574 nan 8.250 nan 0.000 0.441 12 T N 0.482 115.083 114.554 0.079 0.000 2.859 12 T HA 0.415 4.766 4.350 0.000 0.000 0.281 12 T C -0.231 174.491 174.700 0.037 0.000 1.005 12 T CA -0.339 61.799 62.100 0.063 0.000 1.025 12 T CB 2.061 70.949 68.868 0.032 0.000 0.977 12 T HN 0.190 nan 8.240 nan 0.000 0.458 13 T N 2.787 117.374 114.554 0.055 0.000 3.483 13 T HA 0.523 4.873 4.350 0.000 0.000 0.329 13 T C -1.252 173.439 174.700 -0.014 0.000 1.014 13 T CA -0.633 61.466 62.100 -0.003 0.000 1.056 13 T CB 0.174 69.083 68.868 0.068 0.000 1.090 13 T HN 0.479 nan 8.240 nan 0.000 0.460 14 I N 4.859 125.374 120.570 -0.092 0.000 2.359 14 I HA 0.471 4.641 4.170 0.000 0.000 0.294 14 I C -0.699 175.333 176.117 -0.141 0.000 0.987 14 I CA -0.901 60.378 61.300 -0.035 0.000 1.225 14 I CB 1.209 39.195 38.000 -0.023 0.000 1.366 14 I HN 0.570 nan 8.210 nan 0.000 0.466 15 F N 4.426 124.396 119.950 0.032 0.000 2.385 15 F HA 0.499 5.026 4.527 0.001 0.000 0.360 15 F C 0.528 176.350 175.800 0.036 0.000 1.122 15 F CA -0.200 57.827 58.000 0.044 0.000 1.090 15 F CB 1.644 40.676 39.000 0.053 0.000 1.150 15 F HN 0.333 nan 8.300 nan 0.000 0.472 16 T N 2.630 117.276 114.554 0.154 0.000 2.792 16 T HA 0.396 4.746 4.350 0.000 0.000 0.303 16 T C -1.756 172.959 174.700 0.025 0.000 1.310 16 T CA -0.746 61.403 62.100 0.081 0.000 1.007 16 T CB 1.474 70.344 68.868 0.003 0.000 1.335 16 T HN 0.677 nan 8.240 nan 0.000 0.504 17 D N 0.497 120.860 120.400 -0.061 0.000 2.533 17 D HA 0.789 5.429 4.640 0.000 0.000 0.247 17 D C -0.698 175.465 176.300 -0.228 0.000 1.056 17 D CA -0.812 53.027 54.000 -0.269 0.000 1.054 17 D CB 2.081 42.611 40.800 -0.450 0.000 1.400 17 D HN 0.957 nan 8.370 nan 0.000 0.533 18 A N -0.197 122.448 122.820 -0.291 0.000 2.522 18 A HA 0.427 4.748 4.320 0.000 0.000 0.291 18 A C -1.421 176.054 177.584 -0.182 0.000 1.039 18 A CA -0.967 50.958 52.037 -0.187 0.000 0.643 18 A CB 1.161 20.067 19.000 -0.157 0.000 1.310 18 A HN 0.362 nan 8.150 nan 0.000 0.436 19 K N 0.749 121.084 120.400 -0.109 0.000 2.185 19 K HA 0.227 4.548 4.320 0.000 0.000 0.271 19 K C 0.896 177.467 176.600 -0.048 0.000 1.013 19 K CA -0.223 56.019 56.287 -0.075 0.000 0.943 19 K CB 1.222 33.698 32.500 -0.041 0.000 0.998 19 K HN 0.884 nan 8.250 nan 0.000 0.468 20 E N 0.972 121.159 120.200 -0.022 0.000 2.204 20 E HA -0.166 4.184 4.350 0.000 0.000 0.195 20 E C 0.982 177.598 176.600 0.027 0.000 0.990 20 E CA 1.284 57.694 56.400 0.018 0.000 0.821 20 E CB 0.292 30.010 29.700 0.030 0.000 0.750 20 E HN 0.597 nan 8.360 nan 0.000 0.477 21 S N -0.438 115.270 115.700 0.013 0.000 2.558 21 S HA 0.037 4.507 4.470 0.000 0.000 0.217 21 S C 0.948 175.558 174.600 0.017 0.000 0.975 21 S CA -0.040 58.170 58.200 0.017 0.000 0.912 21 S CB 0.322 63.529 63.200 0.012 0.000 0.776 21 S HN 0.105 nan 8.310 nan 0.000 0.526 22 S N 2.520 118.223 115.700 0.006 0.000 2.576 22 S HA 0.356 4.826 4.470 0.000 0.000 0.272 22 S C 0.396 175.009 174.600 0.023 0.000 1.352 22 S CA 0.103 58.304 58.200 0.003 0.000 1.021 22 S CB 0.302 63.484 63.200 -0.030 0.000 0.887 22 S HN 0.683 nan 8.310 nan 0.000 0.542 23 T N 0.922 115.499 114.554 0.038 0.000 2.945 23 T HA 0.447 4.797 4.350 0.000 0.000 0.286 23 T C 1.329 176.064 174.700 0.057 0.000 1.025 23 T CA -0.770 61.369 62.100 0.065 0.000 1.039 23 T CB 1.131 70.062 68.868 0.106 0.000 1.068 23 T HN 0.388 nan 8.240 nan 0.000 0.497 24 V N 1.273 121.230 119.914 0.071 0.000 2.380 24 V HA -0.110 4.010 4.120 0.000 0.000 0.251 24 V C 2.040 178.158 176.094 0.040 0.000 1.063 24 V CA 2.112 64.440 62.300 0.046 0.000 1.055 24 V CB -1.230 30.632 31.823 0.065 0.000 0.657 24 V HN 0.893 nan 8.190 nan 0.000 0.455 25 F N 1.380 121.322 119.950 -0.013 0.000 2.134 25 F HA -0.160 4.367 4.527 0.000 0.000 0.299 25 F C 2.358 178.150 175.800 -0.013 0.000 1.097 25 F CA 1.987 59.980 58.000 -0.012 0.000 1.264 25 F CB -0.246 38.748 39.000 -0.009 0.000 1.001 25 F HN 0.250 nan 8.300 nan 0.000 0.479 26 E N 0.274 120.426 120.200 -0.079 0.000 2.204 26 E HA -0.206 4.144 4.350 0.000 0.000 0.195 26 E C 2.367 178.849 176.600 -0.197 0.000 0.990 26 E CA 1.002 57.315 56.400 -0.146 0.000 0.821 26 E CB -0.311 29.384 29.700 -0.008 0.000 0.750 26 E HN 0.475 nan 8.360 nan 0.000 0.477 27 L N 0.933 122.056 121.223 -0.167 0.000 2.109 27 L HA -0.156 4.184 4.340 0.000 0.000 0.207 27 L C 2.140 178.901 176.870 -0.181 0.000 1.086 27 L CA 1.209 55.955 54.840 -0.157 0.000 0.760 27 L CB -0.040 41.932 42.059 -0.145 0.000 0.910 27 L HN 0.059 nan 8.230 nan 0.000 0.437 28 K N -0.842 119.411 120.400 -0.244 0.000 2.147 28 K HA -0.159 4.161 4.320 0.000 0.000 0.205 28 K C 2.161 178.603 176.600 -0.262 0.000 1.049 28 K CA 0.761 56.907 56.287 -0.235 0.000 0.936 28 K CB 0.016 32.341 32.500 -0.291 0.000 0.722 28 K HN 0.169 nan 8.250 nan 0.000 0.446 29 R N 0.984 121.260 120.500 -0.374 0.000 2.070 29 R HA -0.053 4.288 4.340 0.000 0.000 0.233 29 R C 2.232 178.446 176.300 -0.145 0.000 1.137 29 R CA 1.272 57.206 56.100 -0.278 0.000 0.945 29 R CB -0.735 29.401 30.300 -0.273 0.000 0.845 29 R HN 0.266 nan 8.270 nan 0.000 0.430 30 I N 0.635 121.129 120.570 -0.127 0.000 2.264 30 I HA -0.261 3.910 4.170 0.000 0.000 0.248 30 I C 2.304 178.389 176.117 -0.053 0.000 1.111 30 I CA 1.108 62.362 61.300 -0.077 0.000 1.382 30 I CB -0.312 37.642 38.000 -0.076 0.000 1.060 30 I HN -0.081 nan 8.210 nan 0.000 0.418 31 V N 0.733 120.612 119.914 -0.058 0.000 2.407 31 V HA -0.289 3.831 4.120 0.000 0.000 0.248 31 V C 2.494 178.601 176.094 0.021 0.000 1.055 31 V CA 2.079 64.374 62.300 -0.009 0.000 1.049 31 V CB -0.654 31.170 31.823 0.003 0.000 0.662 31 V HN 0.507 nan 8.190 nan 0.000 0.455 32 E N 0.548 120.739 120.200 -0.014 0.000 2.058 32 E HA -0.202 4.148 4.350 0.000 0.000 0.194 32 E C 2.294 178.887 176.600 -0.012 0.000 0.997 32 E CA 1.520 57.911 56.400 -0.015 0.000 0.801 32 E CB -0.497 29.174 29.700 -0.048 0.000 0.746 32 E HN 0.560 nan 8.360 nan 0.000 0.450 33 G N 1.048 109.837 108.800 -0.019 0.000 2.442 33 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 33 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 33 G C 1.550 176.451 174.900 0.002 0.000 1.141 33 G CA 1.079 46.173 45.100 -0.011 0.000 0.763 33 G HN 0.261 nan 8.290 nan 0.000 0.554 34 I N -0.064 120.514 120.570 0.012 0.000 2.188 34 I HA 0.047 4.217 4.170 0.000 0.000 0.237 34 I C 2.124 178.267 176.117 0.043 0.000 1.073 34 I CA 0.698 62.015 61.300 0.028 0.000 1.359 34 I CB -0.176 37.843 38.000 0.031 0.000 1.083 34 I HN 0.009 nan 8.210 nan 0.000 0.412 35 L N 1.109 122.377 121.223 0.074 0.000 2.627 35 L HA 0.085 4.425 4.340 0.000 0.000 0.232 35 L C -0.150 176.740 176.870 0.034 0.000 1.150 35 L CA -0.094 54.811 54.840 0.109 0.000 0.917 35 L CB -0.323 41.903 42.059 0.277 0.000 1.104 35 L HN 0.212 nan 8.230 nan 0.000 0.445 36 K N 2.173 122.575 120.400 0.003 0.000 4.838 36 K HA -0.167 4.154 4.320 0.000 0.000 0.300 36 K C -0.607 175.929 176.600 -0.107 0.000 0.861 36 K CA 0.822 57.084 56.287 -0.041 0.000 0.929 36 K CB -1.132 31.344 32.500 -0.040 0.000 1.772 36 K HN 0.313 nan 8.250 nan 0.000 0.422 37 R N 0.149 120.589 120.500 -0.101 0.000 2.523 37 R HA 0.265 4.605 4.340 0.000 0.000 0.278 37 R C -2.777 173.477 176.300 -0.077 0.000 1.150 37 R CA -2.021 53.970 56.100 -0.183 0.000 0.987 37 R CB 1.852 31.911 30.300 -0.402 0.000 1.232 37 R HN -0.014 nan 8.270 nan 0.000 0.424 38 P HA 0.096 nan 4.420 nan 0.000 0.268 38 P C -1.828 175.475 177.300 0.005 0.000 1.205 38 P CA -0.950 62.137 63.100 -0.022 0.000 0.771 38 P CB 0.596 32.288 31.700 -0.012 0.000 0.858 39 P HA -0.263 nan 4.420 nan 0.000 0.218 39 P C 0.986 178.340 177.300 0.090 0.000 1.154 39 P CA 1.683 64.784 63.100 0.002 0.000 0.872 39 P CB -0.320 31.346 31.700 -0.057 0.000 0.790 40 D N -0.603 119.862 120.400 0.109 0.000 2.309 40 D HA -0.176 4.464 4.640 0.000 0.000 0.212 40 D C 1.193 177.536 176.300 0.071 0.000 0.968 40 D CA 0.952 55.009 54.000 0.094 0.000 0.882 40 D CB -0.602 40.244 40.800 0.077 0.000 0.918 40 D HN 0.330 nan 8.370 nan 0.000 0.503 41 E N 0.112 120.348 120.200 0.061 0.000 2.474 41 E HA 0.027 4.377 4.350 0.000 0.000 0.195 41 E C 0.307 177.004 176.600 0.163 0.000 1.039 41 E CA -0.062 56.375 56.400 0.061 0.000 0.881 41 E CB 0.338 30.023 29.700 -0.025 0.000 0.970 41 E HN 0.575 nan 8.360 nan 0.000 0.486 42 Q N 0.301 120.209 119.800 0.180 0.000 2.377 42 Q HA 0.598 4.939 4.340 0.000 0.000 0.271 42 Q C -0.651 175.421 176.000 0.121 0.000 1.077 42 Q CA -0.904 55.042 55.803 0.239 0.000 0.820 42 Q CB 2.059 30.971 28.738 0.291 0.000 1.347 42 Q HN -0.150 nan 8.270 nan 0.000 0.444 43 R N 1.584 122.150 120.500 0.110 0.000 2.534 43 R HA 0.556 4.896 4.340 0.000 0.000 0.301 43 R C -1.006 175.311 176.300 0.029 0.000 0.961 43 R CA -0.646 55.469 56.100 0.025 0.000 0.871 43 R CB 1.688 32.009 30.300 0.034 0.000 1.170 43 R HN 0.561 nan 8.270 nan 0.000 0.446 44 L N 3.871 125.040 121.223 -0.090 0.000 2.307 44 L HA 0.524 4.864 4.340 0.000 0.000 0.284 44 L C -0.933 175.882 176.870 -0.091 0.000 1.023 44 L CA -0.813 54.025 54.840 -0.004 0.000 0.810 44 L CB 0.775 42.823 42.059 -0.019 0.000 1.231 44 L HN 0.482 nan 8.230 nan 0.000 0.423 45 Y N 1.341 121.652 120.300 0.018 0.000 2.650 45 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 45 Y C 0.032 175.987 175.900 0.092 0.000 1.082 45 Y CA -1.276 56.849 58.100 0.042 0.000 1.171 45 Y CB 1.410 39.879 38.460 0.015 0.000 1.326 45 Y HN 0.345 nan 8.280 nan 0.000 0.513 46 K N 1.586 122.143 120.400 0.262 0.000 2.756 46 K HA 0.197 4.517 4.320 0.000 0.000 0.218 46 K C -1.563 175.105 176.600 0.114 0.000 1.057 46 K CA -0.266 56.135 56.287 0.190 0.000 1.056 46 K CB 0.100 32.664 32.500 0.107 0.000 1.235 46 K HN 0.788 nan 8.250 nan 0.000 0.547 47 D N 3.559 124.018 120.400 0.099 0.000 2.718 47 D HA -0.156 4.484 4.640 0.000 0.000 0.242 47 D C -0.799 175.539 176.300 0.064 0.000 1.123 47 D CA 1.481 55.510 54.000 0.049 0.000 0.690 47 D CB -0.668 40.144 40.800 0.020 0.000 1.059 47 D HN 0.896 nan 8.370 nan 0.000 0.429 48 D N -1.095 119.367 120.400 0.103 0.000 3.017 48 D HA -0.221 4.420 4.640 0.000 0.000 0.220 48 D C 0.133 176.560 176.300 0.212 0.000 1.141 48 D CA 1.275 55.358 54.000 0.138 0.000 0.848 48 D CB -1.021 39.808 40.800 0.047 0.000 1.102 48 D HN 0.534 nan 8.370 nan 0.000 0.427 49 Q N 0.679 120.616 119.800 0.228 0.000 2.347 49 Q HA 0.478 4.818 4.340 0.000 0.000 0.265 49 Q C -0.855 175.167 176.000 0.036 0.000 1.024 49 Q CA -0.566 55.303 55.803 0.112 0.000 0.731 49 Q CB 0.918 29.687 28.738 0.051 0.000 1.245 49 Q HN 0.368 nan 8.270 nan 0.000 0.472 50 L N 4.770 125.938 121.223 -0.092 0.000 2.525 50 L HA 0.200 4.540 4.340 0.000 0.000 0.278 50 L C -0.723 176.041 176.870 -0.177 0.000 1.218 50 L CA 0.131 54.752 54.840 -0.365 0.000 0.878 50 L CB 0.378 42.242 42.059 -0.325 0.000 1.127 50 L HN 0.705 nan 8.230 nan 0.000 0.492 51 L N 4.123 125.240 121.223 -0.176 0.000 2.322 51 L HA 0.376 4.716 4.340 0.000 0.000 0.279 51 L C -0.282 176.562 176.870 -0.044 0.000 1.036 51 L CA -0.838 53.968 54.840 -0.057 0.000 0.807 51 L CB 1.370 43.435 42.059 0.011 0.000 1.226 51 L HN 0.506 nan 8.230 nan 0.000 0.433 52 D N 1.370 121.765 120.400 -0.009 0.000 2.264 52 D HA 0.054 4.694 4.640 0.000 0.000 0.250 52 D C 0.119 176.442 176.300 0.039 0.000 1.113 52 D CA -0.238 53.766 54.000 0.006 0.000 0.871 52 D CB 1.944 42.746 40.800 0.003 0.000 1.167 52 D HN 0.524 nan 8.370 nan 0.000 0.447 53 D N 1.556 121.994 120.400 0.063 0.000 2.265 53 D HA -0.099 4.541 4.640 0.000 0.000 0.208 53 D C 1.980 178.348 176.300 0.114 0.000 0.977 53 D CA 0.817 54.899 54.000 0.136 0.000 0.871 53 D CB 0.062 40.986 40.800 0.207 0.000 0.925 53 D HN 0.584 nan 8.370 nan 0.000 0.485 54 G N -0.480 108.349 108.800 0.049 0.000 2.777 54 G HA2 -0.088 3.873 3.960 0.000 0.000 0.211 54 G HA3 -0.088 3.873 3.960 0.000 0.000 0.211 54 G C 0.720 175.642 174.900 0.037 0.000 1.149 54 G CA -0.082 45.036 45.100 0.030 0.000 0.785 54 G HN 0.026 nan 8.290 nan 0.000 0.536 55 K N 1.890 122.317 120.400 0.044 0.000 2.270 55 K HA 0.225 4.545 4.320 0.000 0.000 0.276 55 K C 0.651 177.288 176.600 0.061 0.000 1.023 55 K CA -0.072 56.242 56.287 0.044 0.000 0.955 55 K CB 0.984 33.510 32.500 0.042 0.000 0.975 55 K HN 0.247 nan 8.250 nan 0.000 0.471 56 T N -0.820 113.768 114.554 0.056 0.000 2.882 56 T HA 0.225 4.575 4.350 0.000 0.000 0.287 56 T C 1.853 176.614 174.700 0.102 0.000 1.014 56 T CA -0.720 61.418 62.100 0.063 0.000 1.049 56 T CB 0.565 69.461 68.868 0.047 0.000 1.001 56 T HN 0.427 nan 8.240 nan 0.000 0.525 57 L N 1.490 122.786 121.223 0.123 0.000 2.083 57 L HA 0.037 4.377 4.340 0.000 0.000 0.209 57 L C 3.025 180.046 176.870 0.253 0.000 1.083 57 L CA 1.555 56.553 54.840 0.263 0.000 0.752 57 L CB -1.336 40.810 42.059 0.145 0.000 0.899 57 L HN 1.006 nan 8.230 nan 0.000 0.433 58 G N 0.257 109.135 108.800 0.130 0.000 2.491 58 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 58 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 58 G C 1.387 176.311 174.900 0.041 0.000 1.180 58 G CA 0.909 46.057 45.100 0.080 0.000 0.774 58 G HN 0.456 nan 8.290 nan 0.000 0.562 59 E N -0.496 119.727 120.200 0.038 0.000 2.118 59 E HA -0.127 4.223 4.350 0.000 0.000 0.195 59 E C 2.369 178.960 176.600 -0.016 0.000 0.992 59 E CA 1.025 57.432 56.400 0.011 0.000 0.804 59 E CB -0.286 29.425 29.700 0.019 0.000 0.741 59 E HN 0.413 nan 8.360 nan 0.000 0.458 60 C N 0.267 119.573 119.300 0.010 0.000 2.511 60 C HA 0.131 4.592 4.460 0.000 0.000 0.277 60 C C 1.736 176.536 174.990 -0.317 0.000 1.451 60 C CA 0.576 59.559 59.018 -0.058 0.000 1.735 60 C CB -1.364 26.448 27.740 0.121 0.000 1.704 60 C HN 0.754 nan 8.230 nan 0.000 0.571 61 G N -0.536 108.102 108.800 -0.270 0.000 2.176 61 G HA2 -0.222 3.739 3.960 0.000 0.000 0.232 61 G HA3 -0.222 3.739 3.960 0.000 0.000 0.232 61 G C -0.145 174.492 174.900 -0.439 0.000 0.986 61 G CA -0.486 44.398 45.100 -0.359 0.000 0.643 61 G HN 0.421 nan 8.290 nan 0.000 0.522 62 F N 2.856 122.810 119.950 0.006 0.000 2.375 62 F HA 0.584 5.111 4.527 0.000 0.000 0.362 62 F C 1.087 176.893 175.800 0.009 0.000 1.129 62 F CA 0.131 58.136 58.000 0.008 0.000 1.154 62 F CB 1.107 40.105 39.000 -0.004 0.000 1.205 62 F HN 0.228 nan 8.300 nan 0.000 0.513 63 T N -2.004 112.633 114.554 0.138 0.000 2.910 63 T HA 0.315 4.665 4.350 0.000 0.000 0.287 63 T C 1.009 175.781 174.700 0.120 0.000 1.050 63 T CA -0.773 61.387 62.100 0.100 0.000 1.011 63 T CB 1.560 70.462 68.868 0.056 0.000 1.195 63 T HN 0.228 nan 8.240 nan 0.000 0.540 64 S N 0.166 115.929 115.700 0.105 0.000 2.442 64 S HA -0.091 4.379 4.470 0.000 0.000 0.236 64 S C 1.562 176.236 174.600 0.123 0.000 1.007 64 S CA 1.091 59.371 58.200 0.134 0.000 0.965 64 S CB -0.380 62.888 63.200 0.113 0.000 0.773 64 S HN 0.687 nan 8.310 nan 0.000 0.504 65 Q N -0.027 119.826 119.800 0.089 0.000 2.320 65 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 65 Q C 1.305 177.349 176.000 0.074 0.000 0.910 65 Q CA 0.549 56.394 55.803 0.070 0.000 0.946 65 Q CB 0.223 28.990 28.738 0.047 0.000 1.062 65 Q HN 0.331 nan 8.270 nan 0.000 0.503 66 T N -1.597 113.016 114.554 0.098 0.000 2.980 66 T HA 0.350 4.700 4.350 0.000 0.000 0.252 66 T C 0.334 175.129 174.700 0.159 0.000 0.962 66 T CA 0.371 62.533 62.100 0.102 0.000 0.932 66 T CB 0.622 69.532 68.868 0.071 0.000 1.188 66 T HN 0.091 nan 8.240 nan 0.000 0.500 67 A N 2.689 125.632 122.820 0.205 0.000 3.056 67 A HA 0.585 4.905 4.320 0.000 0.000 0.328 67 A C 0.004 177.804 177.584 0.359 0.000 1.233 67 A CA -0.627 51.569 52.037 0.265 0.000 0.965 67 A CB -0.086 19.062 19.000 0.248 0.000 1.123 67 A HN 0.283 nan 8.150 nan 0.000 0.502 68 R N 1.457 122.105 120.500 0.246 0.000 2.457 68 R HA 0.343 4.683 4.340 0.000 0.000 0.284 68 R C -2.039 174.262 176.300 0.001 0.000 1.024 68 R CA -1.880 54.307 56.100 0.145 0.000 1.025 68 R CB 0.667 31.005 30.300 0.064 0.000 1.063 68 R HN 0.171 nan 8.270 nan 0.000 0.493 69 P HA -0.230 nan 4.420 nan 0.000 0.215 69 P C 0.492 177.708 177.300 -0.140 0.000 1.163 69 P CA 1.447 64.245 63.100 -0.503 0.000 0.894 69 P CB 0.260 31.515 31.700 -0.742 0.000 0.791 70 Q N -1.058 118.681 119.800 -0.102 0.000 2.436 70 Q HA 0.155 4.496 4.340 0.000 0.000 0.209 70 Q C 0.737 176.755 176.000 0.031 0.000 0.965 70 Q CA 1.065 56.849 55.803 -0.032 0.000 0.910 70 Q CB -0.297 28.421 28.738 -0.032 0.000 0.980 70 Q HN 0.147 nan 8.270 nan 0.000 0.491 71 A N 0.974 123.828 122.820 0.058 0.000 3.307 71 A HA 0.340 4.660 4.320 0.000 0.000 0.289 71 A C -2.711 174.953 177.584 0.134 0.000 1.138 71 A CA -1.219 50.876 52.037 0.096 0.000 0.860 71 A CB 0.457 19.501 19.000 0.072 0.000 1.318 71 A HN -0.031 nan 8.150 nan 0.000 0.551 72 P HA 0.312 nan 4.420 nan 0.000 0.269 72 P C 0.274 177.670 177.300 0.160 0.000 1.215 72 P CA 0.337 63.562 63.100 0.208 0.000 0.780 72 P CB 1.072 32.919 31.700 0.246 0.000 0.898 73 A N 2.821 125.747 122.820 0.175 0.000 2.322 73 A HA 0.440 4.761 4.320 0.000 0.000 0.269 73 A C 0.326 177.985 177.584 0.125 0.000 1.094 73 A CA -0.082 52.078 52.037 0.204 0.000 0.807 73 A CB -0.253 18.985 19.000 0.397 0.000 1.047 73 A HN 0.515 nan 8.150 nan 0.000 0.487 74 T N 1.412 116.050 114.554 0.140 0.000 2.799 74 T HA 0.506 4.856 4.350 0.000 0.000 0.286 74 T C -0.462 174.300 174.700 0.104 0.000 0.973 74 T CA -0.211 61.924 62.100 0.057 0.000 1.035 74 T CB 0.995 69.877 68.868 0.023 0.000 0.932 74 T HN 0.416 nan 8.240 nan 0.000 0.469 75 V N 2.781 122.693 119.914 -0.003 0.000 2.487 75 V HA 0.633 4.753 4.120 0.000 0.000 0.298 75 V C 0.820 176.917 176.094 0.004 0.000 1.028 75 V CA -0.948 61.365 62.300 0.022 0.000 0.860 75 V CB 1.779 33.530 31.823 -0.121 0.000 0.991 75 V HN 1.038 nan 8.190 nan 0.000 0.427 76 G N 3.473 112.319 108.800 0.077 0.000 2.527 76 G HA2 0.516 4.477 3.960 0.000 0.000 0.248 76 G HA3 0.516 4.477 3.960 0.000 0.000 0.248 76 G C -1.105 173.844 174.900 0.082 0.000 1.231 76 G CA -0.097 45.025 45.100 0.037 0.000 0.838 76 G HN 0.560 nan 8.290 nan 0.000 0.570 77 L N 1.015 122.216 121.223 -0.036 0.000 2.422 77 L HA 0.847 5.188 4.340 0.000 0.000 0.264 77 L C -0.348 176.431 176.870 -0.151 0.000 0.984 77 L CA -0.776 54.006 54.840 -0.097 0.000 0.819 77 L CB 2.113 44.005 42.059 -0.279 0.000 1.330 77 L HN 0.874 nan 8.230 nan 0.000 0.410 78 A N 3.326 126.097 122.820 -0.082 0.000 2.427 78 A HA 0.771 5.091 4.320 0.000 0.000 0.298 78 A C -1.370 176.234 177.584 0.035 0.000 1.036 78 A CA -0.387 51.627 52.037 -0.037 0.000 0.701 78 A CB 0.693 19.785 19.000 0.153 0.000 1.250 78 A HN 0.495 nan 8.150 nan 0.000 0.412 79 F N 1.541 121.482 119.950 -0.016 0.000 2.363 79 F HA 0.871 5.398 4.527 0.000 0.000 0.332 79 F C 1.459 177.255 175.800 -0.007 0.000 1.039 79 F CA 0.197 58.183 58.000 -0.023 0.000 1.127 79 F CB 0.115 39.075 39.000 -0.067 0.000 1.701 79 F HN 1.480 nan 8.300 nan 0.000 0.532 80 R N -0.166 120.441 120.500 0.179 0.000 1.134 80 R HA 0.299 4.640 4.340 0.000 0.000 0.422 80 R C -0.063 176.275 176.300 0.063 0.000 1.353 80 R CA 0.165 56.302 56.100 0.062 0.000 1.224 80 R CB -2.429 27.913 30.300 0.069 0.000 3.509 80 R HN 1.790 nan 8.270 nan 0.000 0.499 81 A N 1.238 124.072 122.820 0.023 0.000 2.141 81 A HA 0.462 4.783 4.320 0.000 0.000 0.311 81 A C 2.053 179.661 177.584 0.041 0.000 1.377 81 A CA 1.776 53.830 52.037 0.028 0.000 0.923 81 A CB -0.721 18.284 19.000 0.008 0.000 1.158 81 A HN 2.418 nan 8.150 nan 0.000 0.520 82 D N -2.089 118.330 120.400 0.033 0.000 2.349 82 D HA 0.343 4.983 4.640 0.000 0.000 0.224 82 D C 0.778 177.095 176.300 0.028 0.000 1.029 82 D CA 1.169 55.189 54.000 0.033 0.000 0.879 82 D CB -0.969 39.847 40.800 0.027 0.000 0.906 82 D HN 0.904 nan 8.370 nan 0.000 0.528 83 D N -0.499 119.915 120.400 0.024 0.000 3.085 83 D HA 0.517 5.158 4.640 0.000 0.000 0.243 83 D C 0.938 177.253 176.300 0.025 0.000 1.232 83 D CA 0.615 54.627 54.000 0.020 0.000 0.913 83 D CB -1.484 39.324 40.800 0.013 0.000 1.108 83 D HN 1.155 nan 8.370 nan 0.000 0.468 84 T N -2.409 112.164 114.554 0.032 0.000 3.352 84 T HA 0.434 4.784 4.350 0.000 0.000 0.422 84 T C 0.265 174.995 174.700 0.050 0.000 0.769 84 T CA -0.120 62.003 62.100 0.038 0.000 2.235 84 T CB -2.653 66.234 68.868 0.031 0.000 1.726 84 T HN 1.838 nan 8.240 nan 0.000 0.747 85 F N 2.408 122.396 119.950 0.064 0.000 2.471 85 F HA 0.662 5.189 4.527 0.000 0.000 0.353 85 F C 0.743 176.593 175.800 0.084 0.000 1.113 85 F CA -0.428 57.624 58.000 0.087 0.000 1.262 85 F CB 0.277 39.341 39.000 0.107 0.000 1.146 85 F HN 1.051 nan 8.300 nan 0.000 0.578 86 E N 2.458 122.711 120.200 0.088 0.000 2.409 86 E HA 0.501 4.851 4.350 0.000 0.000 0.257 86 E C 0.213 176.853 176.600 0.067 0.000 1.150 86 E CA 0.012 56.457 56.400 0.075 0.000 0.942 86 E CB 0.752 30.498 29.700 0.076 0.000 0.979 86 E HN 1.142 nan 8.360 nan 0.000 0.447 87 A N 1.858 124.706 122.820 0.048 0.000 2.371 87 A HA 0.247 4.568 4.320 0.000 0.000 0.257 87 A C -0.241 177.322 177.584 -0.035 0.000 1.089 87 A CA -0.706 51.335 52.037 0.007 0.000 0.794 87 A CB 0.368 19.367 19.000 -0.002 0.000 1.029 87 A HN 0.588 nan 8.150 nan 0.000 0.488 88 L N 2.430 123.550 121.223 -0.172 0.000 2.534 88 L HA 0.322 4.662 4.340 0.000 0.000 0.271 88 L C -0.196 176.575 176.870 -0.164 0.000 1.178 88 L CA 0.497 55.166 54.840 -0.285 0.000 0.907 88 L CB 0.022 41.669 42.059 -0.685 0.000 1.164 88 L HN 0.688 nan 8.230 nan 0.000 0.482 89 C N 7.277 126.535 119.300 -0.070 0.000 2.397 89 C HA 0.603 5.064 4.460 0.000 0.000 0.325 89 C C -0.399 174.526 174.990 -0.108 0.000 1.201 89 C CA -0.882 58.067 59.018 -0.116 0.000 1.377 89 C CB -0.102 27.505 27.740 -0.221 0.000 2.038 89 C HN 0.790 nan 8.230 nan 0.000 0.457 90 I N 5.936 126.414 120.570 -0.152 0.000 2.382 90 I HA 0.298 4.468 4.170 0.000 0.000 0.285 90 I C -0.118 175.887 176.117 -0.186 0.000 1.007 90 I CA -0.221 60.985 61.300 -0.157 0.000 1.142 90 I CB 1.284 39.181 38.000 -0.173 0.000 1.289 90 I HN 0.557 nan 8.210 nan 0.000 0.453 91 E N 8.283 128.377 120.200 -0.176 0.000 2.299 91 E HA 0.180 4.530 4.350 0.000 0.000 0.272 91 E C -2.010 174.459 176.600 -0.219 0.000 1.043 91 E CA -1.405 54.901 56.400 -0.157 0.000 0.895 91 E CB 0.495 30.139 29.700 -0.094 0.000 1.011 91 E HN 0.349 nan 8.360 nan 0.000 0.432 92 P HA 0.111 nan 4.420 nan 0.000 0.273 92 P C -0.278 176.937 177.300 -0.142 0.000 1.250 92 P CA -0.243 62.708 63.100 -0.248 0.000 0.793 92 P CB 0.476 32.099 31.700 -0.127 0.000 1.011 93 F N -0.445 119.505 119.950 0.000 0.000 2.378 93 F HA 0.165 4.693 4.527 0.001 0.000 0.319 93 F C 1.740 177.544 175.800 0.006 0.000 1.155 93 F CA -0.524 57.482 58.000 0.009 0.000 1.157 93 F CB -0.217 38.796 39.000 0.022 0.000 1.252 93 F HN 0.285 nan 8.300 nan 0.000 0.550 94 S N -0.144 115.690 115.700 0.224 0.000 2.592 94 S HA 0.205 4.676 4.470 0.000 0.000 0.256 94 S C -0.179 174.479 174.600 0.096 0.000 1.369 94 S CA -0.846 57.422 58.200 0.113 0.000 0.984 94 S CB 0.158 63.402 63.200 0.073 0.000 0.919 94 S HN 0.476 nan 8.310 nan 0.000 0.576 95 S N 2.589 118.324 115.700 0.059 0.000 2.451 95 S HA 0.534 5.004 4.470 0.000 0.000 0.301 95 S C -1.960 172.660 174.600 0.033 0.000 1.116 95 S CA -0.975 57.254 58.200 0.047 0.000 1.093 95 S CB 0.711 63.932 63.200 0.034 0.000 1.017 95 S HN 0.764 nan 8.310 nan 0.000 0.482 96 P HA 0.238 nan 4.420 nan 0.000 0.269 96 P C -1.910 175.399 177.300 0.015 0.000 1.215 96 P CA -0.837 62.275 63.100 0.019 0.000 0.780 96 P CB -0.179 31.532 31.700 0.019 0.000 0.898 97 P HA 0.021 nan 4.420 nan 0.000 0.330 97 P C -0.404 176.901 177.300 0.007 0.000 1.434 97 P CA 0.235 63.340 63.100 0.008 0.000 0.873 97 P CB 0.000 31.703 31.700 0.005 0.000 2.146 98 E N 0.000 120.203 120.200 0.005 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.403 56.400 0.005 0.000 0.976 98 E CB 0.000 29.703 29.700 0.005 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440