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 43ca_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGPG LVAPSQSLSI TcTVSGISLS RYNVHWVRQS PGKGLEWLGM DATA SEQUENCE IWGGGSIEYN PALKSRLSIS KDNSKSQIFL KLQTDDSAMY YcVSYGYGGF DATA SEQUENCE SYWGQGTLVT VS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 2 V N 4.031 123.816 119.914 -0.214 0.000 2.599 2 V HA 0.035 4.155 4.120 -0.000 0.000 0.300 2 V C -0.055 175.843 176.094 -0.326 0.000 1.034 2 V CA 0.837 62.880 62.300 -0.429 0.000 1.115 2 V CB 0.604 31.831 31.823 -0.993 0.000 0.934 2 V HN 0.229 nan 8.190 nan 0.000 0.485 3 Q N 4.580 124.206 119.800 -0.290 0.000 2.315 3 Q HA 0.572 4.912 4.340 -0.000 0.000 0.273 3 Q C -1.289 174.596 176.000 -0.191 0.000 1.053 3 Q CA -0.545 55.151 55.803 -0.178 0.000 0.817 3 Q CB 2.916 31.588 28.738 -0.109 0.000 1.326 3 Q HN 0.607 nan 8.270 nan 0.000 0.423 4 L N 2.116 123.258 121.223 -0.135 0.000 2.342 4 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 4 L C -0.577 176.254 176.870 -0.065 0.000 0.997 4 L CA -0.973 53.782 54.840 -0.142 0.000 0.838 4 L CB 1.766 43.725 42.059 -0.168 0.000 1.224 4 L HN 0.235 nan 8.230 nan 0.000 0.416 5 V N 2.551 122.428 119.914 -0.061 0.000 2.350 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.285 5 V C -0.102 175.998 176.094 0.010 0.000 1.014 5 V CA -0.745 61.548 62.300 -0.011 0.000 0.831 5 V CB 1.705 33.519 31.823 -0.015 0.000 1.000 5 V HN 0.672 nan 8.190 nan 0.000 0.433 6 E N 2.314 122.547 120.200 0.054 0.000 2.331 6 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 6 E C 0.016 176.662 176.600 0.076 0.000 1.036 6 E CA 0.068 56.533 56.400 0.108 0.000 0.864 6 E CB 1.406 31.207 29.700 0.169 0.000 1.035 6 E HN 0.671 nan 8.360 nan 0.000 0.408 7 S N 1.590 117.338 115.700 0.080 0.000 2.532 7 S HA 0.839 5.309 4.470 -0.000 0.000 0.299 7 S C -0.351 174.264 174.600 0.025 0.000 1.105 7 S CA -0.161 58.066 58.200 0.045 0.000 1.018 7 S CB 1.005 64.233 63.200 0.046 0.000 1.021 7 S HN 0.568 nan 8.310 nan 0.000 0.483 8 G N 2.765 111.565 108.800 -0.001 0.000 2.788 8 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 8 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 8 G C -2.096 172.779 174.900 -0.042 0.000 1.392 8 G CA -0.898 44.178 45.100 -0.040 0.000 0.810 8 G HN 0.551 nan 8.290 nan 0.000 0.508 9 P HA 0.172 nan 4.420 nan 0.000 0.227 9 P C 1.327 178.602 177.300 -0.041 0.000 1.161 9 P CA 1.577 64.644 63.100 -0.054 0.000 0.788 9 P CB 0.581 32.236 31.700 -0.074 0.000 0.822 10 G N 0.680 109.456 108.800 -0.041 0.000 2.650 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 10 G C -0.718 174.166 174.900 -0.025 0.000 1.263 10 G CA -0.050 45.035 45.100 -0.024 0.000 0.960 10 G HN 0.299 nan 8.290 nan 0.000 0.548 11 L N 1.405 122.616 121.223 -0.019 0.000 2.350 11 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 11 L C 0.754 177.608 176.870 -0.026 0.000 1.099 11 L CA -0.278 54.552 54.840 -0.017 0.000 0.808 11 L CB 1.519 43.572 42.059 -0.010 0.000 1.149 11 L HN 1.110 nan 8.230 nan 0.000 0.442 12 V N -0.550 119.346 119.914 -0.029 0.000 2.971 12 V HA 0.903 5.023 4.120 -0.000 0.000 0.309 12 V C -0.124 175.955 176.094 -0.026 0.000 1.130 12 V CA -1.305 60.974 62.300 -0.035 0.000 0.964 12 V CB 1.347 33.137 31.823 -0.054 0.000 1.029 12 V HN 0.870 nan 8.190 nan 0.000 0.427 13 A N 4.798 127.603 122.820 -0.025 0.000 2.440 13 A HA 0.722 5.042 4.320 -0.000 0.000 0.251 13 A C -1.856 175.716 177.584 -0.020 0.000 1.089 13 A CA -1.198 50.828 52.037 -0.019 0.000 0.779 13 A CB -0.272 18.717 19.000 -0.018 0.000 1.022 13 A HN 0.806 nan 8.150 nan 0.000 0.492 14 P HA 0.034 nan 4.420 nan 0.000 0.271 14 P C 0.712 178.002 177.300 -0.016 0.000 1.238 14 P CA 1.093 64.186 63.100 -0.012 0.000 0.794 14 P CB 1.198 32.895 31.700 -0.005 0.000 0.959 15 S N -1.733 113.957 115.700 -0.016 0.000 1.620 15 S HA -0.164 4.306 4.470 -0.000 0.000 0.239 15 S C 0.786 175.370 174.600 -0.026 0.000 0.823 15 S CA 1.012 59.201 58.200 -0.018 0.000 1.359 15 S CB -1.724 61.466 63.200 -0.016 0.000 1.678 15 S HN 0.625 nan 8.310 nan 0.000 0.521 16 Q N 2.110 121.892 119.800 -0.030 0.000 2.726 16 Q HA 0.344 4.684 4.340 -0.000 0.000 0.242 16 Q C 0.570 176.540 176.000 -0.049 0.000 1.130 16 Q CA 1.109 56.889 55.803 -0.039 0.000 1.031 16 Q CB 0.452 29.165 28.738 -0.042 0.000 1.326 16 Q HN 0.866 nan 8.270 nan 0.000 0.572 17 S N -0.080 115.585 115.700 -0.058 0.000 2.549 17 S HA 0.631 5.100 4.470 -0.000 0.000 0.297 17 S C -0.650 173.894 174.600 -0.094 0.000 1.115 17 S CA -0.922 57.235 58.200 -0.072 0.000 1.059 17 S CB 1.302 64.461 63.200 -0.067 0.000 1.046 17 S HN 0.417 nan 8.310 nan 0.000 0.506 18 L N 1.796 122.944 121.223 -0.125 0.000 2.334 18 L HA 0.845 5.185 4.340 -0.000 0.000 0.272 18 L C -0.801 175.958 176.870 -0.186 0.000 1.020 18 L CA 0.093 54.828 54.840 -0.174 0.000 0.812 18 L CB 2.012 43.922 42.059 -0.249 0.000 1.264 18 L HN 0.837 nan 8.230 nan 0.000 0.439 19 S N 4.912 120.499 115.700 -0.188 0.000 2.614 19 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 19 S C -0.884 173.617 174.600 -0.167 0.000 1.161 19 S CA -0.408 57.694 58.200 -0.163 0.000 0.969 19 S CB 1.008 64.151 63.200 -0.095 0.000 1.059 19 S HN 0.532 nan 8.310 nan 0.000 0.482 20 I N 1.857 122.298 120.570 -0.215 0.000 2.689 20 I HA 0.553 4.723 4.170 -0.000 0.000 0.299 20 I C -0.421 175.690 176.117 -0.010 0.000 1.059 20 I CA -0.567 60.630 61.300 -0.172 0.000 1.055 20 I CB 2.603 40.387 38.000 -0.360 0.000 1.243 20 I HN 0.409 nan 8.210 nan 0.000 0.425 21 T N 3.214 117.843 114.554 0.124 0.000 2.848 21 T HA 0.235 4.584 4.350 -0.000 0.000 0.285 21 T C -1.060 173.748 174.700 0.179 0.000 0.995 21 T CA -0.360 61.832 62.100 0.153 0.000 0.970 21 T CB 1.462 70.411 68.868 0.135 0.000 0.976 21 T HN 0.646 nan 8.240 nan 0.000 0.441 22 c N 4.382 123.051 118.600 0.116 0.000 2.223 22 c HA 0.581 5.151 4.570 -0.000 0.000 0.324 22 c C 0.481 174.481 174.090 -0.150 0.000 1.196 22 c CA -0.285 56.019 56.329 -0.043 0.000 1.628 22 c CB -1.395 40.934 42.510 -0.302 0.000 2.229 22 c HN 0.909 nan 8.230 nan 0.000 0.486 23 T N 6.222 120.714 114.554 -0.103 0.000 2.762 23 T HA 0.369 4.719 4.350 -0.000 0.000 0.303 23 T C 0.102 174.721 174.700 -0.135 0.000 0.977 23 T CA -0.147 61.887 62.100 -0.111 0.000 0.961 23 T CB 0.575 69.407 68.868 -0.059 0.000 0.944 23 T HN 0.574 nan 8.240 nan 0.000 0.481 24 V N 3.720 123.533 119.914 -0.168 0.000 2.716 24 V HA 0.767 4.887 4.120 -0.000 0.000 0.304 24 V C 0.345 176.331 176.094 -0.179 0.000 1.053 24 V CA -0.671 61.507 62.300 -0.203 0.000 0.984 24 V CB 1.705 33.383 31.823 -0.243 0.000 1.021 24 V HN 1.031 nan 8.190 nan 0.000 0.467 25 S N 1.026 116.597 115.700 -0.214 0.000 2.556 25 S HA 0.761 5.230 4.470 -0.000 0.000 0.271 25 S C 0.447 174.902 174.600 -0.242 0.000 1.135 25 S CA 0.098 58.190 58.200 -0.181 0.000 0.858 25 S CB 1.780 64.897 63.200 -0.138 0.000 1.114 25 S HN 2.130 nan 8.310 nan 0.000 0.468 26 G N 0.814 109.501 108.800 -0.190 0.000 2.234 26 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 26 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 26 G C 0.057 174.827 174.900 -0.218 0.000 0.987 26 G CA 0.514 45.494 45.100 -0.201 0.000 0.625 26 G HN 1.842 nan 8.290 nan 0.000 0.532 27 I N -2.617 117.797 120.570 -0.261 0.000 3.074 27 I HA 0.836 5.005 4.170 -0.000 0.000 0.310 27 I C -0.236 175.807 176.117 -0.123 0.000 1.153 27 I CA -0.867 60.293 61.300 -0.235 0.000 0.993 27 I CB 2.020 39.658 38.000 -0.603 0.000 1.237 27 I HN 0.134 nan 8.210 nan 0.000 0.443 28 S N 2.223 117.933 115.700 0.015 0.000 2.499 28 S HA 0.491 4.961 4.470 -0.000 0.000 0.279 28 S C 0.689 175.351 174.600 0.103 0.000 1.219 28 S CA -0.792 57.444 58.200 0.060 0.000 1.062 28 S CB 0.776 64.039 63.200 0.104 0.000 0.978 28 S HN 0.661 nan 8.310 nan 0.000 0.489 29 L N 4.146 125.397 121.223 0.046 0.000 2.622 29 L HA 0.013 4.352 4.340 -0.000 0.000 0.233 29 L C 2.052 178.985 176.870 0.105 0.000 1.156 29 L CA 0.306 55.180 54.840 0.057 0.000 0.866 29 L CB -0.510 41.551 42.059 0.004 0.000 0.980 29 L HN 0.607 nan 8.230 nan 0.000 0.448 30 S N 0.015 115.782 115.700 0.113 0.000 2.406 30 S HA -0.026 4.443 4.470 -0.000 0.000 0.224 30 S C 1.861 176.542 174.600 0.135 0.000 1.030 30 S CA 0.705 58.972 58.200 0.113 0.000 0.958 30 S CB -0.037 63.218 63.200 0.092 0.000 0.811 30 S HN 0.443 nan 8.310 nan 0.000 0.489 31 R N -0.403 120.194 120.500 0.161 0.000 2.310 31 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 31 R C -0.679 175.631 176.300 0.017 0.000 0.933 31 R CA 0.335 56.506 56.100 0.118 0.000 1.054 31 R CB 0.106 30.483 30.300 0.128 0.000 0.985 31 R HN 0.347 nan 8.270 nan 0.000 0.489 32 Y N -0.309 120.017 120.300 0.043 0.000 2.545 32 Y HA 0.320 4.870 4.550 -0.000 0.000 0.348 32 Y C -0.224 175.662 175.900 -0.023 0.000 1.002 32 Y CA -1.375 56.721 58.100 -0.008 0.000 1.039 32 Y CB 1.571 40.000 38.460 -0.052 0.000 1.271 32 Y HN -0.143 nan 8.280 nan 0.000 0.467 33 N N 0.894 119.652 118.700 0.097 0.000 2.405 33 N HA 0.595 5.334 4.740 -0.000 0.000 0.299 33 N C -1.497 174.032 175.510 0.031 0.000 1.075 33 N CA -0.551 52.474 53.050 -0.042 0.000 0.884 33 N CB 2.245 40.574 38.487 -0.263 0.000 1.194 33 N HN 0.245 nan 8.380 nan 0.000 0.491 34 V N 2.013 121.864 119.914 -0.105 0.000 2.444 34 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 34 V C -0.225 175.722 176.094 -0.245 0.000 1.022 34 V CA -0.744 61.462 62.300 -0.156 0.000 0.850 34 V CB 1.171 32.807 31.823 -0.313 0.000 0.992 34 V HN 0.610 nan 8.190 nan 0.000 0.426 35 H N 2.224 121.079 119.070 -0.358 0.000 2.533 35 H HA 0.387 4.942 4.556 -0.001 0.000 0.343 35 H C -1.428 173.575 175.328 -0.541 0.000 1.160 35 H CA -0.623 55.241 56.048 -0.306 0.000 1.218 35 H CB 2.092 31.872 29.762 0.030 0.000 1.566 35 H HN 0.587 nan 8.280 nan 0.000 0.522 36 W N 1.881 123.037 121.300 -0.239 0.000 2.376 36 W HA 0.438 5.098 4.660 -0.001 0.000 0.312 36 W C -0.764 175.617 176.519 -0.229 0.000 1.060 36 W CA -0.384 56.842 57.345 -0.200 0.000 1.221 36 W CB 1.429 30.783 29.460 -0.176 0.000 1.281 36 W HN 0.169 nan 8.180 nan 0.000 0.456 37 V N 4.269 124.256 119.914 0.122 0.000 2.962 37 V HA 0.657 4.777 4.120 -0.000 0.000 0.313 37 V C -0.334 175.854 176.094 0.157 0.000 1.099 37 V CA -1.339 61.025 62.300 0.107 0.000 0.971 37 V CB 2.249 34.090 31.823 0.030 0.000 1.028 37 V HN 0.564 nan 8.190 nan 0.000 0.430 38 R N 2.526 123.067 120.500 0.069 0.000 2.740 38 R HA 0.807 5.146 4.340 -0.000 0.000 0.273 38 R C -1.404 174.928 176.300 0.054 0.000 0.998 38 R CA -0.823 55.207 56.100 -0.118 0.000 0.900 38 R CB 2.485 32.355 30.300 -0.718 0.000 1.223 38 R HN 0.701 nan 8.270 nan 0.000 0.466 39 Q N 1.533 121.379 119.800 0.077 0.000 2.389 39 Q HA 0.541 4.881 4.340 -0.000 0.000 0.277 39 Q C -1.749 174.286 176.000 0.058 0.000 1.082 39 Q CA -0.669 55.212 55.803 0.130 0.000 0.810 39 Q CB 2.521 31.424 28.738 0.274 0.000 1.374 39 Q HN 0.935 nan 8.270 nan 0.000 0.422 40 S N 1.232 116.965 115.700 0.054 0.000 2.565 40 S HA 0.482 4.952 4.470 -0.000 0.000 0.269 40 S C -2.557 172.069 174.600 0.042 0.000 1.153 40 S CA -0.986 57.239 58.200 0.041 0.000 0.835 40 S CB 1.518 64.734 63.200 0.027 0.000 1.122 40 S HN 0.544 nan 8.310 nan 0.000 0.462 41 P HA 0.098 nan 4.420 nan 0.000 0.217 41 P C 1.491 178.809 177.300 0.029 0.000 1.150 41 P CA 1.607 64.725 63.100 0.031 0.000 0.832 41 P CB -0.234 31.482 31.700 0.026 0.000 0.787 42 G N -0.710 108.108 108.800 0.029 0.000 2.539 42 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 42 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 42 G C 1.410 176.329 174.900 0.032 0.000 1.141 42 G CA 0.255 45.372 45.100 0.028 0.000 0.806 42 G HN 0.240 nan 8.290 nan 0.000 0.533 43 K N -0.328 120.093 120.400 0.035 0.000 2.323 43 K HA 0.352 4.672 4.320 -0.000 0.000 0.197 43 K C 1.466 178.095 176.600 0.048 0.000 1.043 43 K CA 0.403 56.714 56.287 0.040 0.000 0.997 43 K CB 0.522 33.045 32.500 0.038 0.000 0.807 43 K HN 0.372 nan 8.250 nan 0.000 0.497 44 G N 1.485 110.314 108.800 0.049 0.000 2.553 44 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.242 44 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.242 44 G C -0.785 174.163 174.900 0.079 0.000 1.277 44 G CA -0.701 44.434 45.100 0.058 0.000 0.910 44 G HN 0.089 nan 8.290 nan 0.000 0.576 45 L N 1.208 122.491 121.223 0.099 0.000 2.307 45 L HA 0.617 4.956 4.340 -0.000 0.000 0.282 45 L C 0.313 177.273 176.870 0.149 0.000 1.051 45 L CA -0.313 54.614 54.840 0.145 0.000 0.804 45 L CB 1.414 43.579 42.059 0.177 0.000 1.197 45 L HN 0.621 nan 8.230 nan 0.000 0.431 46 E N 2.284 122.579 120.200 0.159 0.000 2.256 46 E HA 0.154 4.503 4.350 -0.000 0.000 0.268 46 E C -1.687 175.053 176.600 0.234 0.000 0.877 46 E CA -0.730 55.775 56.400 0.174 0.000 0.757 46 E CB 2.145 31.912 29.700 0.111 0.000 1.183 46 E HN 0.410 nan 8.360 nan 0.000 0.418 47 W N 4.915 126.272 121.300 0.095 0.000 2.287 47 W HA 0.251 4.911 4.660 -0.000 0.000 0.313 47 W C -0.288 176.306 176.519 0.124 0.000 1.267 47 W CA -0.151 57.259 57.345 0.109 0.000 1.201 47 W CB 0.530 30.052 29.460 0.103 0.000 1.196 47 W HN 0.620 nan 8.180 nan 0.000 0.536 48 L N 4.796 125.785 121.223 -0.389 0.000 2.347 48 L HA 0.551 4.891 4.340 -0.000 0.000 0.196 48 L C 1.277 177.695 176.870 -0.754 0.000 1.072 48 L CA 0.613 55.255 54.840 -0.330 0.000 0.817 48 L CB -0.683 41.318 42.059 -0.096 0.000 1.029 48 L HN 0.618 nan 8.230 nan 0.000 0.478 49 G N -0.341 107.682 108.800 -1.295 0.000 2.427 49 G HA2 0.559 4.518 3.960 -0.000 0.000 0.306 49 G HA3 0.559 4.518 3.960 -0.000 0.000 0.306 49 G C -1.609 172.725 174.900 -0.942 0.000 1.280 49 G CA -0.228 44.103 45.100 -1.282 0.000 0.837 49 G HN 0.018 nan 8.290 nan 0.000 0.482 50 M N -1.298 118.004 119.600 -0.497 0.000 2.694 50 M HA 0.792 5.271 4.480 -0.000 0.000 0.276 50 M C -2.189 173.922 176.300 -0.315 0.000 1.167 50 M CA -0.959 54.082 55.300 -0.431 0.000 0.849 50 M CB 2.257 34.462 32.600 -0.659 0.000 1.705 50 M HN 0.832 nan 8.290 nan 0.000 0.504 51 I N 1.402 121.792 120.570 -0.300 0.000 2.498 51 I HA 0.647 4.816 4.170 -0.000 0.000 0.290 51 I C -1.650 174.377 176.117 -0.150 0.000 1.032 51 I CA -0.315 60.917 61.300 -0.114 0.000 1.073 51 I CB 1.552 39.541 38.000 -0.017 0.000 1.251 51 I HN 0.881 nan 8.210 nan 0.000 0.426 52 W N 4.885 126.166 121.300 -0.032 0.000 2.161 52 W HA 0.412 5.072 4.660 -0.001 0.000 0.344 52 W C 1.637 178.170 176.519 0.023 0.000 1.262 52 W CA 0.292 57.637 57.345 0.001 0.000 1.270 52 W CB 0.756 30.223 29.460 0.011 0.000 1.126 52 W HN 0.678 nan 8.180 nan 0.000 0.598 53 G N 0.942 109.910 108.800 0.281 0.000 2.475 53 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 53 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 53 G C 1.059 176.066 174.900 0.179 0.000 1.125 53 G CA 0.851 46.067 45.100 0.193 0.000 0.755 53 G HN 0.719 nan 8.290 nan 0.000 0.565 54 G N -0.646 108.285 108.800 0.217 0.000 3.943 54 G HA2 0.454 4.414 3.960 -0.000 0.000 0.275 54 G HA3 0.454 4.414 3.960 -0.000 0.000 0.275 54 G C 1.215 176.194 174.900 0.133 0.000 1.234 54 G CA 0.248 45.431 45.100 0.140 0.000 1.522 54 G HN 1.093 nan 8.290 nan 0.000 0.636 55 G N 0.217 109.104 108.800 0.144 0.000 2.262 55 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.269 55 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.269 55 G C 0.988 175.975 174.900 0.144 0.000 0.984 55 G CA 0.933 46.110 45.100 0.128 0.000 0.649 55 G HN 1.048 nan 8.290 nan 0.000 0.548 56 S N -0.124 115.681 115.700 0.175 0.000 2.562 56 S HA 0.587 5.056 4.470 -0.000 0.000 0.281 56 S C 0.362 175.153 174.600 0.319 0.000 1.333 56 S CA -0.327 57.967 58.200 0.158 0.000 1.052 56 S CB 0.235 63.393 63.200 -0.070 0.000 0.884 56 S HN 0.411 nan 8.310 nan 0.000 0.506 57 I N 3.473 124.168 120.570 0.209 0.000 2.545 57 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 57 I C -0.271 175.903 176.117 0.096 0.000 1.040 57 I CA -0.515 60.855 61.300 0.117 0.000 1.068 57 I CB 2.118 40.124 38.000 0.009 0.000 1.251 57 I HN 0.592 nan 8.210 nan 0.000 0.424 58 E N 4.601 124.796 120.200 -0.007 0.000 2.293 58 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 58 E C -1.817 174.696 176.600 -0.144 0.000 0.879 58 E CA -0.802 55.666 56.400 0.114 0.000 0.756 58 E CB 2.912 32.848 29.700 0.393 0.000 1.208 58 E HN 0.343 nan 8.360 nan 0.000 0.428 59 Y N 0.431 120.848 120.300 0.195 0.000 2.562 59 Y HA 0.229 4.779 4.550 -0.001 0.000 0.343 59 Y C 0.378 176.412 175.900 0.224 0.000 1.025 59 Y CA -1.107 57.041 58.100 0.081 0.000 1.082 59 Y CB 1.341 39.837 38.460 0.060 0.000 1.264 59 Y HN 0.402 nan 8.280 nan 0.000 0.478 60 N N 4.343 123.227 118.700 0.307 0.000 2.420 60 N HA 0.080 4.820 4.740 -0.000 0.000 0.262 60 N C -1.856 173.818 175.510 0.272 0.000 1.144 60 N CA -1.765 51.519 53.050 0.391 0.000 0.952 60 N CB 1.105 39.765 38.487 0.289 0.000 1.081 60 N HN 0.346 nan 8.380 nan 0.000 0.480 61 P HA -0.284 nan 4.420 nan 0.000 0.218 61 P C 0.985 178.354 177.300 0.114 0.000 1.165 61 P CA 2.085 65.282 63.100 0.161 0.000 0.922 61 P CB -0.046 31.738 31.700 0.139 0.000 0.794 62 A N -0.132 122.757 122.820 0.115 0.000 1.940 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 62 A C 2.297 179.921 177.584 0.067 0.000 1.190 62 A CA 2.335 54.423 52.037 0.085 0.000 0.647 62 A CB -1.620 17.434 19.000 0.091 0.000 0.821 62 A HN 0.268 nan 8.150 nan 0.000 0.457 63 L N -1.556 119.716 121.223 0.081 0.000 2.640 63 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 63 L C 1.934 178.814 176.870 0.018 0.000 1.123 63 L CA 0.298 55.169 54.840 0.052 0.000 0.900 63 L CB -0.099 41.999 42.059 0.066 0.000 1.146 63 L HN 0.392 nan 8.230 nan 0.000 0.484 64 K N 1.289 121.701 120.400 0.019 0.000 2.127 64 K HA -0.264 4.055 4.320 -0.000 0.000 0.208 64 K C 2.277 178.750 176.600 -0.211 0.000 1.047 64 K CA 2.066 58.288 56.287 -0.107 0.000 0.927 64 K CB 0.011 32.483 32.500 -0.047 0.000 0.716 64 K HN 0.440 nan 8.250 nan 0.000 0.450 65 S N 0.192 115.829 115.700 -0.106 0.000 2.402 65 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 65 S C 1.657 176.199 174.600 -0.097 0.000 1.021 65 S CA 0.915 59.056 58.200 -0.098 0.000 0.974 65 S CB -0.192 62.978 63.200 -0.050 0.000 0.800 65 S HN 0.436 nan 8.310 nan 0.000 0.484 66 R N 0.171 120.625 120.500 -0.077 0.000 2.308 66 R HA 0.462 4.802 4.340 -0.000 0.000 0.202 66 R C -0.033 176.224 176.300 -0.071 0.000 0.898 66 R CA -0.078 55.984 56.100 -0.063 0.000 1.046 66 R CB 0.013 30.293 30.300 -0.034 0.000 1.026 66 R HN 0.335 nan 8.270 nan 0.000 0.512 67 L N 0.371 121.543 121.223 -0.085 0.000 2.343 67 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 67 L C 0.027 176.871 176.870 -0.042 0.000 1.056 67 L CA -0.717 54.105 54.840 -0.029 0.000 0.804 67 L CB 1.788 43.916 42.059 0.114 0.000 1.203 67 L HN -0.094 nan 8.230 nan 0.000 0.440 68 S N 2.643 118.405 115.700 0.104 0.000 2.720 68 S HA 0.635 5.105 4.470 -0.000 0.000 0.278 68 S C -1.003 173.723 174.600 0.210 0.000 1.172 68 S CA -0.475 57.834 58.200 0.182 0.000 1.019 68 S CB 0.729 63.953 63.200 0.040 0.000 1.049 68 S HN 0.454 nan 8.310 nan 0.000 0.483 69 I N 4.038 124.792 120.570 0.307 0.000 2.474 69 I HA 0.633 4.803 4.170 -0.000 0.000 0.294 69 I C 0.124 176.352 176.117 0.185 0.000 1.005 69 I CA -0.292 61.102 61.300 0.157 0.000 1.113 69 I CB 2.268 40.275 38.000 0.012 0.000 1.289 69 I HN 0.777 nan 8.210 nan 0.000 0.436 70 S N 4.925 120.776 115.700 0.251 0.000 2.752 70 S HA 0.788 5.257 4.470 -0.000 0.000 0.284 70 S C -1.119 173.689 174.600 0.345 0.000 1.189 70 S CA -0.908 57.450 58.200 0.264 0.000 0.835 70 S CB 2.567 65.907 63.200 0.233 0.000 1.192 70 S HN 0.724 nan 8.310 nan 0.000 0.506 71 K N -0.496 120.094 120.400 0.317 0.000 2.579 71 K HA 0.633 4.952 4.320 -0.000 0.000 0.284 71 K C -2.495 174.272 176.600 0.277 0.000 0.990 71 K CA -0.661 55.779 56.287 0.255 0.000 0.880 71 K CB 1.929 34.486 32.500 0.095 0.000 1.488 71 K HN 0.531 nan 8.250 nan 0.000 0.425 72 D N 1.016 121.552 120.400 0.226 0.000 2.358 72 D HA 0.254 4.894 4.640 -0.000 0.000 0.253 72 D C -0.290 176.064 176.300 0.090 0.000 1.288 72 D CA -0.447 53.666 54.000 0.189 0.000 0.950 72 D CB 0.961 41.935 40.800 0.290 0.000 1.197 72 D HN 0.643 nan 8.370 nan 0.000 0.550 73 N N 0.903 119.642 118.700 0.067 0.000 2.205 73 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 73 N C 1.602 177.130 175.510 0.031 0.000 1.015 73 N CA 1.295 54.368 53.050 0.039 0.000 0.862 73 N CB 0.264 38.778 38.487 0.044 0.000 0.986 73 N HN 0.471 nan 8.380 nan 0.000 0.429 74 S N 0.473 116.199 115.700 0.043 0.000 2.423 74 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 74 S C 1.569 176.186 174.600 0.029 0.000 1.014 74 S CA 0.785 59.006 58.200 0.034 0.000 0.965 74 S CB 0.009 63.232 63.200 0.038 0.000 0.785 74 S HN 0.249 nan 8.310 nan 0.000 0.495 75 K N 0.459 120.883 120.400 0.040 0.000 2.355 75 K HA 0.314 4.633 4.320 -0.000 0.000 0.198 75 K C -0.070 176.527 176.600 -0.006 0.000 1.039 75 K CA 0.297 56.603 56.287 0.032 0.000 1.075 75 K CB 0.372 32.918 32.500 0.077 0.000 0.870 75 K HN 0.230 nan 8.250 nan 0.000 0.540 76 S N 1.795 117.484 115.700 -0.019 0.000 3.641 76 S HA -0.170 4.300 4.470 -0.000 0.000 0.346 76 S C -0.512 174.017 174.600 -0.119 0.000 1.074 76 S CA 0.788 58.949 58.200 -0.065 0.000 1.026 76 S CB -1.068 62.086 63.200 -0.077 0.000 0.908 76 S HN 0.422 nan 8.310 nan 0.000 0.479 77 Q N -0.757 118.959 119.800 -0.140 0.000 2.345 77 Q HA 0.758 5.097 4.340 -0.000 0.000 0.268 77 Q C -0.708 174.963 176.000 -0.548 0.000 1.054 77 Q CA -0.797 54.805 55.803 -0.335 0.000 0.835 77 Q CB 1.480 30.015 28.738 -0.338 0.000 1.339 77 Q HN 0.333 nan 8.270 nan 0.000 0.447 78 I N 1.406 121.588 120.570 -0.647 0.000 2.608 78 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 78 I C -1.075 174.764 176.117 -0.463 0.000 1.049 78 I CA -0.289 60.750 61.300 -0.436 0.000 1.063 78 I CB 1.279 39.165 38.000 -0.190 0.000 1.248 78 I HN 0.415 nan 8.210 nan 0.000 0.424 79 F N 5.525 125.655 119.950 0.299 0.000 2.546 79 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 79 F C -0.428 175.371 175.800 -0.002 0.000 1.076 79 F CA -0.858 57.241 58.000 0.165 0.000 0.928 79 F CB 1.747 40.776 39.000 0.048 0.000 1.189 79 F HN 0.232 nan 8.300 nan 0.000 0.465 80 L N 2.667 123.751 121.223 -0.233 0.000 2.401 80 L HA 0.684 5.023 4.340 -0.000 0.000 0.266 80 L C -1.379 175.293 176.870 -0.330 0.000 0.991 80 L CA -0.489 54.006 54.840 -0.576 0.000 0.818 80 L CB 1.840 42.976 42.059 -1.538 0.000 1.321 80 L HN 0.512 nan 8.230 nan 0.000 0.413 81 K N 5.148 125.420 120.400 -0.213 0.000 2.464 81 K HA 0.756 5.075 4.320 -0.000 0.000 0.253 81 K C -1.889 174.628 176.600 -0.139 0.000 0.933 81 K CA -0.519 55.675 56.287 -0.155 0.000 0.801 81 K CB 2.071 34.520 32.500 -0.086 0.000 1.271 81 K HN 0.723 nan 8.250 nan 0.000 0.430 82 L N 1.459 122.666 121.223 -0.026 0.000 2.724 82 L HA 0.299 4.639 4.340 -0.000 0.000 0.258 82 L C -1.048 175.819 176.870 -0.005 0.000 0.967 82 L CA -0.932 53.897 54.840 -0.017 0.000 0.891 82 L CB 2.182 44.223 42.059 -0.030 0.000 1.456 82 L HN 0.533 nan 8.230 nan 0.000 0.416 83 Q N -0.583 119.221 119.800 0.008 0.000 2.528 83 Q HA 0.445 4.784 4.340 -0.000 0.000 0.289 83 Q C 0.567 176.579 176.000 0.019 0.000 1.091 83 Q CA 0.115 55.924 55.803 0.011 0.000 0.797 83 Q CB 2.111 30.857 28.738 0.013 0.000 1.466 83 Q HN 0.731 nan 8.270 nan 0.000 0.436 84 T N -1.794 112.771 114.554 0.018 0.000 2.833 84 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 84 T C 0.699 175.419 174.700 0.033 0.000 1.054 84 T CA 1.563 63.676 62.100 0.023 0.000 1.135 84 T CB -0.401 68.477 68.868 0.018 0.000 0.869 84 T HN 0.728 nan 8.240 nan 0.000 0.466 85 D N 0.972 121.392 120.400 0.034 0.000 2.348 85 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 85 D C 0.678 177.011 176.300 0.054 0.000 1.142 85 D CA 0.063 54.087 54.000 0.039 0.000 0.904 85 D CB -0.371 40.449 40.800 0.034 0.000 0.901 85 D HN 0.315 nan 8.370 nan 0.000 0.523 86 D N -0.461 119.980 120.400 0.068 0.000 2.433 86 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 86 D C -0.112 176.286 176.300 0.164 0.000 1.114 86 D CA -0.001 54.067 54.000 0.114 0.000 0.837 86 D CB 0.358 41.223 40.800 0.109 0.000 0.984 86 D HN -0.004 nan 8.370 nan 0.000 0.505 87 S N 0.840 116.607 115.700 0.111 0.000 2.537 87 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 87 S C 0.301 174.979 174.600 0.129 0.000 1.299 87 S CA -0.179 58.095 58.200 0.123 0.000 1.067 87 S CB 1.171 64.412 63.200 0.070 0.000 0.864 87 S HN 0.338 nan 8.310 nan 0.000 0.494 88 A N 2.569 125.499 122.820 0.183 0.000 2.549 88 A HA 0.604 4.923 4.320 -0.000 0.000 0.291 88 A C -1.082 176.545 177.584 0.071 0.000 1.034 88 A CA -0.903 51.158 52.037 0.041 0.000 0.655 88 A CB 0.731 19.627 19.000 -0.172 0.000 1.299 88 A HN 0.675 nan 8.150 nan 0.000 0.427 89 M N 1.587 121.158 119.600 -0.048 0.000 2.105 89 M HA 0.608 5.088 4.480 -0.000 0.000 0.350 89 M C -1.753 174.380 176.300 -0.277 0.000 1.308 89 M CA 0.093 55.313 55.300 -0.132 0.000 1.108 89 M CB -0.460 32.019 32.600 -0.201 0.000 1.622 89 M HN 0.471 nan 8.290 nan 0.000 0.468 90 Y N 5.132 125.301 120.300 -0.218 0.000 2.323 90 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 90 Y C -1.087 174.764 175.900 -0.081 0.000 1.092 90 Y CA 0.026 58.097 58.100 -0.048 0.000 1.150 90 Y CB 0.780 39.259 38.460 0.031 0.000 1.200 90 Y HN 0.580 nan 8.280 nan 0.000 0.472 91 Y N 0.866 121.344 120.300 0.298 0.000 2.545 91 Y HA 0.577 5.127 4.550 -0.000 0.000 0.348 91 Y C -0.396 175.422 175.900 -0.136 0.000 1.002 91 Y CA -1.559 56.610 58.100 0.115 0.000 1.039 91 Y CB 1.560 40.069 38.460 0.081 0.000 1.271 91 Y HN 0.674 nan 8.280 nan 0.000 0.467 92 c N 0.619 119.058 118.600 -0.268 0.000 2.382 92 c HA 0.976 5.546 4.570 -0.000 0.000 0.327 92 c C -0.677 173.013 174.090 -0.665 0.000 1.250 92 c CA -1.107 54.749 56.329 -0.788 0.000 1.707 92 c CB 0.196 42.005 42.510 -1.169 0.000 2.272 92 c HN 0.559 nan 8.230 nan 0.000 0.506 93 V N 3.373 122.856 119.914 -0.718 0.000 2.638 93 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 93 V C 0.150 175.863 176.094 -0.634 0.000 1.052 93 V CA -0.114 61.714 62.300 -0.786 0.000 0.885 93 V CB 1.823 32.957 31.823 -1.147 0.000 0.999 93 V HN 1.141 nan 8.190 nan 0.000 0.424 94 S N 3.695 119.035 115.700 -0.599 0.000 2.537 94 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 94 S C -1.354 172.886 174.600 -0.601 0.000 1.092 94 S CA -0.660 57.308 58.200 -0.385 0.000 1.048 94 S CB 1.510 64.576 63.200 -0.224 0.000 1.053 94 S HN 0.523 nan 8.310 nan 0.000 0.501 95 Y N -0.074 120.128 120.300 -0.164 0.000 2.470 95 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 95 Y C 0.583 176.110 175.900 -0.622 0.000 1.021 95 Y CA -0.381 57.340 58.100 -0.633 0.000 1.025 95 Y CB 2.551 40.526 38.460 -0.808 0.000 1.266 95 Y HN 1.304 nan 8.280 nan 0.000 0.448 96 G N 0.717 108.928 108.800 -0.981 0.000 2.325 96 G HA2 0.341 4.301 3.960 -0.000 0.000 0.297 96 G HA3 0.341 4.301 3.960 -0.000 0.000 0.297 96 G C -2.480 171.787 174.900 -1.054 0.000 1.448 96 G CA -1.156 43.259 45.100 -1.142 0.000 0.838 96 G HN 0.342 nan 8.290 nan 0.000 0.579 97 Y N -0.145 119.925 120.300 -0.383 0.000 2.361 97 Y HA 0.574 5.124 4.550 -0.001 0.000 0.332 97 Y C 1.180 176.984 175.900 -0.160 0.000 1.101 97 Y CA 0.468 58.504 58.100 -0.108 0.000 1.137 97 Y CB 2.215 40.680 38.460 0.008 0.000 1.207 97 Y HN 1.591 nan 8.280 nan 0.000 0.463 98 G N 0.255 109.159 108.800 0.173 0.000 2.174 98 G HA2 0.120 4.080 3.960 -0.000 0.000 0.140 98 G HA3 0.120 4.080 3.960 -0.000 0.000 0.140 98 G C 0.278 175.385 174.900 0.345 0.000 1.031 98 G CA -0.052 45.184 45.100 0.227 0.000 0.728 98 G HN 1.203 nan 8.290 nan 0.000 0.496 99 G N -0.563 108.459 108.800 0.370 0.000 2.938 99 G HA2 0.429 4.389 3.960 -0.000 0.000 0.144 99 G HA3 0.429 4.389 3.960 -0.000 0.000 0.144 99 G C 0.851 175.920 174.900 0.283 0.000 1.366 99 G CA 0.947 46.268 45.100 0.369 0.000 0.852 99 G HN 0.613 nan 8.290 nan 0.000 0.638 100 F N 1.272 121.110 119.950 -0.185 0.000 2.602 100 F HA 0.617 5.143 4.527 -0.000 0.000 0.284 100 F C 0.586 176.300 175.800 -0.142 0.000 1.111 100 F CA 0.691 58.598 58.000 -0.154 0.000 1.405 100 F CB 0.949 39.862 39.000 -0.145 0.000 1.121 100 F HN 0.212 nan 8.300 nan 0.000 0.603 101 S N -0.783 114.712 115.700 -0.340 0.000 2.548 101 S HA 0.611 5.081 4.470 -0.000 0.000 0.286 101 S C -1.917 172.241 174.600 -0.737 0.000 1.098 101 S CA -0.259 57.624 58.200 -0.528 0.000 0.930 101 S CB 0.830 63.847 63.200 -0.305 0.000 1.070 101 S HN 0.059 nan 8.310 nan 0.000 0.480 102 Y N 1.993 122.116 120.300 -0.295 0.000 2.386 102 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 102 Y C -0.634 175.136 175.900 -0.217 0.000 1.002 102 Y CA -0.764 57.218 58.100 -0.197 0.000 1.068 102 Y CB 1.080 39.400 38.460 -0.233 0.000 1.203 102 Y HN 0.654 nan 8.280 nan 0.000 0.443 103 W N 4.019 125.220 121.300 -0.164 0.000 2.469 103 W HA 0.619 5.278 4.660 -0.001 0.000 0.320 103 W C 0.173 176.625 176.519 -0.111 0.000 1.086 103 W CA -0.847 56.372 57.345 -0.211 0.000 1.211 103 W CB 1.817 31.124 29.460 -0.254 0.000 1.298 103 W HN 0.738 nan 8.180 nan 0.000 0.525 104 G N 2.628 111.494 108.800 0.110 0.000 2.684 104 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.255 104 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.255 104 G C 0.442 175.605 174.900 0.438 0.000 1.219 104 G CA -0.199 45.025 45.100 0.205 0.000 0.901 104 G HN 0.688 nan 8.290 nan 0.000 0.548 105 Q N -0.322 119.654 119.800 0.294 0.000 2.245 105 Q HA 0.238 4.578 4.340 -0.000 0.000 0.201 105 Q C 1.270 177.484 176.000 0.357 0.000 0.955 105 Q CA 0.671 56.643 55.803 0.281 0.000 0.870 105 Q CB 0.051 28.873 28.738 0.141 0.000 0.945 105 Q HN 1.057 nan 8.270 nan 0.000 0.461 106 G N 0.607 109.569 108.800 0.269 0.000 2.785 106 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 106 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 106 G C -0.775 174.078 174.900 -0.078 0.000 1.155 106 G CA -0.256 44.738 45.100 -0.178 0.000 0.760 106 G HN 0.043 nan 8.290 nan 0.000 0.624 107 T N 1.422 115.926 114.554 -0.083 0.000 2.890 107 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 107 T C -0.068 174.635 174.700 0.005 0.000 0.993 107 T CA -0.486 61.610 62.100 -0.007 0.000 0.979 107 T CB 0.957 69.844 68.868 0.032 0.000 0.967 107 T HN 1.362 nan 8.240 nan 0.000 0.441 108 L N 6.639 127.863 121.223 0.001 0.000 2.410 108 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 108 L C -0.728 176.167 176.870 0.041 0.000 1.152 108 L CA 0.299 55.156 54.840 0.029 0.000 0.855 108 L CB 0.754 42.822 42.059 0.016 0.000 1.129 108 L HN 0.454 nan 8.230 nan 0.000 0.463 109 V N 4.550 124.520 119.914 0.093 0.000 2.378 109 V HA 0.395 4.514 4.120 -0.000 0.000 0.288 109 V C -0.064 176.065 176.094 0.058 0.000 1.016 109 V CA -0.493 61.828 62.300 0.034 0.000 0.840 109 V CB 1.557 33.356 31.823 -0.040 0.000 0.994 109 V HN 0.835 nan 8.190 nan 0.000 0.431 110 T N 4.563 119.129 114.554 0.020 0.000 2.947 110 T HA 0.301 4.651 4.350 -0.000 0.000 0.337 110 T C -0.073 174.633 174.700 0.010 0.000 1.139 110 T CA -0.291 61.823 62.100 0.023 0.000 0.992 110 T CB 0.918 69.796 68.868 0.016 0.000 1.043 110 T HN 0.320 nan 8.240 nan 0.000 0.498 111 V N 4.836 124.760 119.914 0.017 0.000 2.381 111 V HA 0.415 4.535 4.120 -0.000 0.000 0.257 111 V C 0.589 176.687 176.094 0.007 0.000 1.057 111 V CA -0.160 62.143 62.300 0.006 0.000 1.013 111 V CB -0.711 31.119 31.823 0.012 0.000 1.069 111 V HN 1.026 nan 8.190 nan 0.000 0.484 112 S N 0.000 115.700 115.700 0.000 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.201 58.200 0.001 0.000 1.107 112 S CB 0.000 63.202 63.200 0.004 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517