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 2q20_1_B DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLNWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYYc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 0 T N 0.828 115.384 114.554 0.003 0.000 2.882 0 T HA 0.543 4.894 4.350 0.002 0.000 0.287 0 T C -0.232 174.471 174.700 0.005 0.000 1.014 0 T CA -0.730 61.373 62.100 0.004 0.000 1.049 0 T CB 0.310 69.183 68.868 0.008 0.000 1.001 0 T HN 0.379 nan 8.240 nan 0.000 0.525 1 D N 0.869 121.272 120.400 0.005 0.000 2.423 1 D HA 0.190 4.831 4.640 0.002 0.000 0.238 1 D C 0.338 176.647 176.300 0.016 0.000 1.142 1 D CA -0.046 53.958 54.000 0.007 0.000 0.884 1 D CB 0.316 41.120 40.800 0.007 0.000 1.199 1 D HN 0.513 nan 8.370 nan 0.000 0.438 2 I N 1.645 122.226 120.570 0.019 0.000 2.471 2 I HA 0.021 4.192 4.170 0.002 0.000 0.286 2 I C 0.854 176.986 176.117 0.026 0.000 1.079 2 I CA -0.064 61.249 61.300 0.023 0.000 1.398 2 I CB 0.414 38.426 38.000 0.021 0.000 1.403 2 I HN 0.114 nan 8.210 nan 0.000 0.530 3 Q N 6.944 126.763 119.800 0.033 0.000 2.257 3 Q HA 0.428 4.769 4.340 0.002 0.000 0.255 3 Q C -1.207 174.819 176.000 0.043 0.000 0.920 3 Q CA -0.890 54.937 55.803 0.039 0.000 0.927 3 Q CB 1.209 29.972 28.738 0.041 0.000 1.229 3 Q HN 0.484 nan 8.270 nan 0.000 0.433 4 M N 3.038 122.664 119.600 0.044 0.000 2.114 4 M HA 0.279 4.761 4.480 0.002 0.000 0.332 4 M C -0.862 175.480 176.300 0.071 0.000 1.014 4 M CA -0.370 54.955 55.300 0.042 0.000 0.956 4 M CB 1.237 33.837 32.600 0.000 0.000 1.551 4 M HN 0.467 nan 8.290 nan 0.000 0.427 5 T N 3.500 118.106 114.554 0.086 0.000 2.781 5 T HA 0.355 4.706 4.350 0.002 0.000 0.305 5 T C -0.006 174.767 174.700 0.123 0.000 1.001 5 T CA -0.333 61.825 62.100 0.097 0.000 0.950 5 T CB 0.656 69.576 68.868 0.088 0.000 0.955 5 T HN 0.555 nan 8.240 nan 0.000 0.471 6 Q N 2.391 122.269 119.800 0.131 0.000 2.282 6 Q HA 0.639 4.980 4.340 0.002 0.000 0.260 6 Q C -0.895 175.196 176.000 0.151 0.000 0.964 6 Q CA -0.521 55.384 55.803 0.170 0.000 0.880 6 Q CB 1.188 30.033 28.738 0.179 0.000 1.286 6 Q HN 0.599 nan 8.270 nan 0.000 0.445 7 S N 3.898 119.698 115.700 0.167 0.000 2.536 7 S HA 0.685 5.156 4.470 0.002 0.000 0.271 7 S C -2.765 171.912 174.600 0.128 0.000 1.134 7 S CA -1.369 56.906 58.200 0.125 0.000 0.897 7 S CB 1.688 64.951 63.200 0.104 0.000 1.094 7 S HN 0.580 nan 8.310 nan 0.000 0.473 8 P HA 0.311 nan 4.420 nan 0.000 0.282 8 P C 0.419 177.765 177.300 0.076 0.000 1.287 8 P CA -0.382 62.764 63.100 0.076 0.000 0.792 8 P CB 0.998 32.732 31.700 0.058 0.000 1.163 9 S N -0.756 114.981 115.700 0.062 0.000 2.395 9 S HA 0.033 4.504 4.470 0.002 0.000 0.225 9 S C 0.799 175.425 174.600 0.045 0.000 1.027 9 S CA 1.007 59.239 58.200 0.053 0.000 0.965 9 S CB -0.492 62.736 63.200 0.048 0.000 0.812 9 S HN 0.735 nan 8.310 nan 0.000 0.482 10 S N 0.182 115.909 115.700 0.045 0.000 2.579 10 S HA 0.720 5.191 4.470 0.002 0.000 0.272 10 S C -1.251 173.374 174.600 0.042 0.000 1.141 10 S CA -0.923 57.303 58.200 0.043 0.000 0.843 10 S CB 1.750 64.971 63.200 0.036 0.000 1.122 10 S HN 0.679 nan 8.310 nan 0.000 0.468 11 L N -1.213 120.036 121.223 0.044 0.000 2.582 11 L HA 0.979 5.320 4.340 0.002 0.000 0.257 11 L C -0.816 176.074 176.870 0.034 0.000 0.974 11 L CA -0.572 54.289 54.840 0.035 0.000 0.851 11 L CB 1.696 43.773 42.059 0.030 0.000 1.424 11 L HN 1.010 nan 8.230 nan 0.000 0.412 12 S N 0.807 116.521 115.700 0.024 0.000 2.526 12 S HA 1.048 5.519 4.470 0.002 0.000 0.293 12 S C -0.513 174.093 174.600 0.011 0.000 1.092 12 S CA 0.103 58.315 58.200 0.021 0.000 0.980 12 S CB 1.692 64.904 63.200 0.019 0.000 1.048 12 S HN 1.926 nan 8.310 nan 0.000 0.483 13 A N 1.914 124.739 122.820 0.008 0.000 2.568 13 A HA 0.889 5.210 4.320 0.002 0.000 0.291 13 A C -0.448 177.134 177.584 -0.004 0.000 1.159 13 A CA -0.858 51.176 52.037 -0.004 0.000 0.679 13 A CB 1.013 20.003 19.000 -0.017 0.000 1.285 13 A HN 0.856 nan 8.150 nan 0.000 0.428 14 S N -0.744 114.949 115.700 -0.012 0.000 2.690 14 S HA 0.543 5.014 4.470 0.002 0.000 0.291 14 S C 0.005 174.594 174.600 -0.019 0.000 1.138 14 S CA -0.521 57.672 58.200 -0.011 0.000 1.013 14 S CB 1.476 64.668 63.200 -0.013 0.000 1.053 14 S HN 0.781 nan 8.310 nan 0.000 0.539 15 V N 2.071 121.976 119.914 -0.015 0.000 2.617 15 V HA 0.315 4.436 4.120 0.002 0.000 0.304 15 V C 1.507 177.580 176.094 -0.034 0.000 1.040 15 V CA 1.749 64.036 62.300 -0.021 0.000 1.149 15 V CB -0.135 31.680 31.823 -0.013 0.000 0.914 15 V HN 1.284 nan 8.190 nan 0.000 0.487 16 G N 3.759 112.529 108.800 -0.050 0.000 2.241 16 G HA2 -0.197 3.764 3.960 0.002 0.000 0.244 16 G HA3 -0.197 3.764 3.960 0.002 0.000 0.244 16 G C 0.021 174.876 174.900 -0.074 0.000 0.998 16 G CA 0.101 45.163 45.100 -0.063 0.000 0.621 16 G HN 0.667 nan 8.290 nan 0.000 0.519 17 D N 0.278 120.638 120.400 -0.067 0.000 2.357 17 D HA 0.406 5.048 4.640 0.002 0.000 0.242 17 D C 0.910 177.149 176.300 -0.100 0.000 1.153 17 D CA -0.242 53.716 54.000 -0.071 0.000 0.918 17 D CB 0.590 41.358 40.800 -0.054 0.000 1.181 17 D HN 0.429 nan 8.370 nan 0.000 0.435 18 R N 0.938 121.377 120.500 -0.102 0.000 2.347 18 R HA 0.306 4.647 4.340 0.002 0.000 0.304 18 R C -1.140 175.084 176.300 -0.126 0.000 1.072 18 R CA -0.370 55.652 56.100 -0.131 0.000 0.980 18 R CB 0.343 30.574 30.300 -0.114 0.000 0.986 18 R HN 0.121 nan 8.270 nan 0.000 0.448 19 V N 4.318 124.132 119.914 -0.167 0.000 2.398 19 V HA 0.322 4.443 4.120 0.002 0.000 0.286 19 V C -0.299 175.694 176.094 -0.168 0.000 1.026 19 V CA -0.441 61.772 62.300 -0.146 0.000 0.868 19 V CB 1.960 33.688 31.823 -0.159 0.000 0.982 19 V HN 0.841 nan 8.190 nan 0.000 0.443 20 T N 6.558 121.051 114.554 -0.101 0.000 2.840 20 T HA 0.673 5.025 4.350 0.002 0.000 0.287 20 T C -0.480 174.211 174.700 -0.014 0.000 0.991 20 T CA -0.162 61.886 62.100 -0.085 0.000 0.964 20 T CB 0.939 69.771 68.868 -0.060 0.000 0.954 20 T HN 0.375 nan 8.240 nan 0.000 0.438 21 I N 3.189 123.766 120.570 0.011 0.000 2.509 21 I HA 0.505 4.676 4.170 0.002 0.000 0.293 21 I C 0.521 176.742 176.117 0.172 0.000 1.020 21 I CA -0.853 60.507 61.300 0.101 0.000 1.088 21 I CB 2.349 40.428 38.000 0.131 0.000 1.267 21 I HN 0.636 nan 8.210 nan 0.000 0.430 22 T N 1.329 116.039 114.554 0.259 0.000 2.940 22 T HA 0.633 4.984 4.350 0.002 0.000 0.288 22 T C -0.817 174.143 174.700 0.435 0.000 1.033 22 T CA -0.806 61.497 62.100 0.338 0.000 1.033 22 T CB 1.938 70.930 68.868 0.206 0.000 1.079 22 T HN 0.699 nan 8.240 nan 0.000 0.496 23 c N 2.812 121.685 118.600 0.455 0.000 2.705 23 c HA 0.531 5.102 4.570 0.002 0.000 0.369 23 c C -1.481 172.809 174.090 0.333 0.000 1.069 23 c CA -0.458 56.072 56.329 0.335 0.000 1.260 23 c CB 0.843 43.471 42.510 0.196 0.000 1.764 23 c HN 0.926 nan 8.230 nan 0.000 0.469 24 Q N 3.684 123.618 119.800 0.224 0.000 2.307 24 Q HA 0.637 4.978 4.340 0.002 0.000 0.262 24 Q C 0.004 176.107 176.000 0.171 0.000 0.961 24 Q CA -0.039 55.884 55.803 0.200 0.000 0.882 24 Q CB 1.877 30.693 28.738 0.130 0.000 1.264 24 Q HN 0.914 nan 8.270 nan 0.000 0.446 25 A N 1.573 124.518 122.820 0.208 0.000 2.310 25 A HA 0.393 4.715 4.320 0.002 0.000 0.299 25 A C 0.974 178.620 177.584 0.104 0.000 1.147 25 A CA -0.193 51.929 52.037 0.143 0.000 0.818 25 A CB 0.500 19.612 19.000 0.186 0.000 1.096 25 A HN 0.808 nan 8.150 nan 0.000 0.495 26 S N 0.884 116.628 115.700 0.073 0.000 2.522 26 S HA 0.119 4.590 4.470 0.002 0.000 0.227 26 S C 0.486 175.117 174.600 0.051 0.000 0.986 26 S CA 0.612 58.845 58.200 0.056 0.000 0.929 26 S CB -0.169 63.057 63.200 0.045 0.000 0.769 26 S HN 0.720 nan 8.310 nan 0.000 0.529 27 Q N 0.465 120.300 119.800 0.058 0.000 2.544 27 Q HA 0.449 4.791 4.340 0.002 0.000 0.291 27 Q C -1.479 174.566 176.000 0.075 0.000 1.068 27 Q CA -0.750 55.086 55.803 0.054 0.000 0.785 27 Q CB 0.827 29.590 28.738 0.041 0.000 1.481 27 Q HN 0.121 nan 8.270 nan 0.000 0.430 28 D N 1.542 121.982 120.400 0.066 0.000 2.401 28 D HA 0.074 4.715 4.640 0.002 0.000 0.254 28 D C 0.078 176.439 176.300 0.102 0.000 1.192 28 D CA 0.249 54.299 54.000 0.082 0.000 0.885 28 D CB 0.644 41.477 40.800 0.055 0.000 1.147 28 D HN 0.651 nan 8.370 nan 0.000 0.478 29 I N 0.993 121.655 120.570 0.153 0.000 3.936 29 I HA 0.097 4.268 4.170 0.002 0.000 0.330 29 I C 1.207 177.436 176.117 0.188 0.000 1.509 29 I CA -0.510 60.884 61.300 0.156 0.000 1.126 29 I CB -0.063 37.999 38.000 0.103 0.000 1.115 29 I HN 0.387 nan 8.210 nan 0.000 0.424 30 S N 2.746 118.532 115.700 0.144 0.000 4.136 30 S HA -0.395 4.077 4.470 0.002 0.000 0.539 30 S C 0.931 175.575 174.600 0.073 0.000 1.754 30 S CA 2.016 60.250 58.200 0.056 0.000 4.093 30 S CB -1.556 61.620 63.200 -0.039 0.000 1.066 30 S HN 0.671 nan 8.310 nan 0.000 0.491 31 N N 0.569 119.154 118.700 -0.191 0.000 2.230 31 N HA 0.234 4.975 4.740 0.002 0.000 0.202 31 N C -0.609 174.764 175.510 -0.227 0.000 1.119 31 N CA 0.269 53.246 53.050 -0.122 0.000 0.851 31 N CB -0.089 38.300 38.487 -0.163 0.000 0.990 31 N HN 0.590 nan 8.380 nan 0.000 0.497 32 Y N 1.536 121.753 120.300 -0.138 0.000 2.724 32 Y HA 0.257 4.808 4.550 0.002 0.000 0.354 32 Y C 0.312 176.041 175.900 -0.285 0.000 1.270 32 Y CA -0.121 57.763 58.100 -0.359 0.000 1.902 32 Y CB -0.006 38.044 38.460 -0.683 0.000 1.981 32 Y HN -0.051 nan 8.280 nan 0.000 0.428 33 L N 2.628 123.781 121.223 -0.117 0.000 2.438 33 L HA 0.542 4.883 4.340 0.002 0.000 0.270 33 L C -1.625 175.104 176.870 -0.235 0.000 0.972 33 L CA -0.383 54.236 54.840 -0.369 0.000 0.831 33 L CB 1.703 43.177 42.059 -0.974 0.000 1.273 33 L HN 0.321 nan 8.230 nan 0.000 0.405 34 N N 3.590 122.123 118.700 -0.279 0.000 2.335 34 N HA 0.525 5.266 4.740 0.002 0.000 0.304 34 N C -1.629 173.610 175.510 -0.452 0.000 1.135 34 N CA -0.155 52.736 53.050 -0.264 0.000 0.817 34 N CB 1.616 39.936 38.487 -0.278 0.000 1.294 34 N HN 0.478 nan 8.380 nan 0.000 0.497 35 W N 0.889 122.049 121.300 -0.233 0.000 2.532 35 W HA 0.449 5.110 4.660 0.002 0.000 0.321 35 W C -0.744 175.578 176.519 -0.328 0.000 1.037 35 W CA -0.526 56.695 57.345 -0.206 0.000 1.220 35 W CB 0.842 30.179 29.460 -0.205 0.000 1.361 35 W HN 0.359 nan 8.180 nan 0.000 0.468 36 Y N 1.326 121.763 120.300 0.228 0.000 2.468 36 Y HA 0.374 4.925 4.550 0.002 0.000 0.342 36 Y C 0.083 176.035 175.900 0.086 0.000 1.021 36 Y CA -1.265 56.933 58.100 0.163 0.000 1.079 36 Y CB 2.049 40.643 38.460 0.223 0.000 1.226 36 Y HN 0.288 nan 8.280 nan 0.000 0.460 37 Q N 2.776 122.635 119.800 0.099 0.000 2.293 37 Q HA 0.356 4.697 4.340 0.002 0.000 0.261 37 Q C -1.475 174.465 176.000 -0.100 0.000 0.960 37 Q CA -0.808 54.843 55.803 -0.253 0.000 0.882 37 Q CB 1.601 30.181 28.738 -0.264 0.000 1.275 37 Q HN 0.780 nan 8.270 nan 0.000 0.445 38 Q N 3.684 123.391 119.800 -0.155 0.000 2.309 38 Q HA 0.360 4.701 4.340 0.002 0.000 0.270 38 Q C -1.435 174.519 176.000 -0.077 0.000 1.023 38 Q CA -0.512 55.270 55.803 -0.036 0.000 0.758 38 Q CB 1.483 30.277 28.738 0.093 0.000 1.247 38 Q HN 0.512 nan 8.270 nan 0.000 0.455 39 K N 3.557 123.928 120.400 -0.048 0.000 2.095 39 K HA 0.493 4.814 4.320 0.002 0.000 0.252 39 K C -2.517 174.075 176.600 -0.015 0.000 0.977 39 K CA -2.048 54.221 56.287 -0.030 0.000 0.900 39 K CB 1.015 33.506 32.500 -0.015 0.000 1.060 39 K HN 0.399 nan 8.250 nan 0.000 0.449 40 P HA -0.052 nan 4.420 nan 0.000 0.264 40 P C 0.356 177.652 177.300 -0.008 0.000 1.193 40 P CA 0.890 63.987 63.100 -0.005 0.000 0.763 40 P CB 0.403 32.103 31.700 0.000 0.000 0.810 41 G N 1.357 110.149 108.800 -0.012 0.000 2.168 41 G HA2 -0.227 3.734 3.960 0.002 0.000 0.263 41 G HA3 -0.227 3.734 3.960 0.002 0.000 0.263 41 G C 0.057 174.946 174.900 -0.018 0.000 0.977 41 G CA 0.118 45.209 45.100 -0.016 0.000 0.659 41 G HN 0.502 nan 8.290 nan 0.000 0.533 42 K N -0.143 120.245 120.400 -0.020 0.000 2.340 42 K HA 0.826 5.147 4.320 0.002 0.000 0.244 42 K C 0.446 177.027 176.600 -0.031 0.000 0.973 42 K CA -0.166 56.109 56.287 -0.020 0.000 0.828 42 K CB 1.754 34.248 32.500 -0.011 0.000 1.226 42 K HN 0.636 nan 8.250 nan 0.000 0.437 43 A N 2.173 124.974 122.820 -0.031 0.000 2.366 43 A HA 0.399 4.720 4.320 0.002 0.000 0.249 43 A C -2.179 175.388 177.584 -0.028 0.000 1.084 43 A CA -0.976 51.033 52.037 -0.047 0.000 0.794 43 A CB -0.658 18.319 19.000 -0.038 0.000 1.034 43 A HN 0.343 nan 8.150 nan 0.000 0.491 44 P HA 0.151 nan 4.420 nan 0.000 0.265 44 P C -0.670 176.718 177.300 0.147 0.000 1.193 44 P CA 0.175 63.288 63.100 0.023 0.000 0.765 44 P CB 0.382 31.980 31.700 -0.170 0.000 0.823 45 K N 3.479 124.011 120.400 0.221 0.000 2.274 45 K HA 0.360 4.682 4.320 0.002 0.000 0.262 45 K C -0.839 175.894 176.600 0.221 0.000 0.961 45 K CA -1.025 55.372 56.287 0.184 0.000 0.833 45 K CB 0.723 33.262 32.500 0.065 0.000 1.102 45 K HN 0.248 nan 8.250 nan 0.000 0.436 46 L N 6.136 127.439 121.223 0.134 0.000 2.410 46 L HA 0.108 4.449 4.340 0.002 0.000 0.273 46 L C 0.125 176.943 176.870 -0.086 0.000 1.144 46 L CA 0.562 55.307 54.840 -0.159 0.000 0.863 46 L CB 0.409 42.384 42.059 -0.140 0.000 1.140 46 L HN 0.858 nan 8.230 nan 0.000 0.463 47 L N 5.148 126.315 121.223 -0.092 0.000 2.433 47 L HA 0.297 4.639 4.340 0.002 0.000 0.200 47 L C -0.051 176.879 176.870 0.100 0.000 1.059 47 L CA 0.024 54.854 54.840 -0.016 0.000 0.835 47 L CB 0.198 42.221 42.059 -0.060 0.000 1.076 47 L HN 0.429 nan 8.230 nan 0.000 0.481 48 I N 0.370 121.032 120.570 0.153 0.000 2.466 48 I HA 0.269 4.440 4.170 0.002 0.000 0.289 48 I C -0.957 175.260 176.117 0.167 0.000 1.026 48 I CA -0.613 60.808 61.300 0.203 0.000 1.078 48 I CB 1.548 39.767 38.000 0.366 0.000 1.249 48 I HN 0.020 nan 8.210 nan 0.000 0.429 49 Y N 2.495 122.817 120.300 0.038 0.000 2.524 49 Y HA 0.579 5.130 4.550 0.002 0.000 0.344 49 Y C -0.035 175.905 175.900 0.067 0.000 1.012 49 Y CA -1.351 56.750 58.100 0.001 0.000 1.068 49 Y CB 0.876 39.308 38.460 -0.047 0.000 1.249 49 Y HN 0.562 nan 8.280 nan 0.000 0.468 50 D N 1.985 122.500 120.400 0.193 0.000 2.697 50 D HA -0.242 4.399 4.640 0.002 0.000 0.235 50 D C 1.163 177.471 176.300 0.013 0.000 1.167 50 D CA 1.624 55.684 54.000 0.100 0.000 0.656 50 D CB -1.236 39.633 40.800 0.116 0.000 1.025 50 D HN 1.437 nan 8.370 nan 0.000 0.419 51 A N -1.155 121.708 122.820 0.071 0.000 3.292 51 A HA -0.383 3.939 4.320 0.002 0.000 0.241 51 A C 1.740 179.454 177.584 0.216 0.000 0.569 51 A CA 3.086 55.244 52.037 0.202 0.000 1.149 51 A CB -1.739 17.439 19.000 0.298 0.000 1.321 51 A HN 1.383 nan 8.150 nan 0.000 0.679 52 S N -1.481 114.252 115.700 0.054 0.000 2.820 52 S HA 0.340 4.812 4.470 0.002 0.000 0.265 52 S C -0.181 174.358 174.600 -0.102 0.000 1.043 52 S CA 0.411 58.618 58.200 0.012 0.000 1.245 52 S CB -0.443 62.765 63.200 0.013 0.000 1.187 52 S HN 0.670 nan 8.310 nan 0.000 0.673 53 N N 1.998 120.522 118.700 -0.293 0.000 2.455 53 N HA 0.547 5.288 4.740 0.002 0.000 0.280 53 N C -1.169 174.129 175.510 -0.353 0.000 1.055 53 N CA -0.613 52.143 53.050 -0.490 0.000 0.961 53 N CB 1.307 39.115 38.487 -1.131 0.000 1.121 53 N HN 0.208 nan 8.380 nan 0.000 0.476 54 L N 1.958 123.117 121.223 -0.107 0.000 2.319 54 L HA 0.236 4.577 4.340 0.002 0.000 0.280 54 L C 0.278 177.256 176.870 0.179 0.000 1.099 54 L CA -0.318 54.551 54.840 0.049 0.000 0.828 54 L CB 0.321 42.417 42.059 0.061 0.000 1.150 54 L HN 0.507 nan 8.230 nan 0.000 0.442 55 E N 2.681 123.025 120.200 0.240 0.000 2.383 55 E HA 0.125 4.476 4.350 0.002 0.000 0.264 55 E C -0.535 176.151 176.600 0.144 0.000 1.050 55 E CA -0.014 56.541 56.400 0.258 0.000 0.896 55 E CB 0.647 30.447 29.700 0.166 0.000 0.982 55 E HN 0.704 nan 8.360 nan 0.000 0.424 56 T N 3.606 118.225 114.554 0.108 0.000 2.908 56 T HA 0.350 4.701 4.350 0.002 0.000 0.301 56 T C 1.072 175.808 174.700 0.059 0.000 1.019 56 T CA 0.857 63.001 62.100 0.074 0.000 1.152 56 T CB 0.189 69.084 68.868 0.044 0.000 0.966 56 T HN 0.801 nan 8.240 nan 0.000 0.540 57 G N 2.133 110.970 108.800 0.061 0.000 2.225 57 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 57 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 57 G C 0.206 175.151 174.900 0.074 0.000 0.988 57 G CA -0.071 45.063 45.100 0.058 0.000 0.625 57 G HN 0.789 nan 8.290 nan 0.000 0.527 58 V N 2.652 122.618 119.914 0.087 0.000 2.546 58 V HA 0.474 4.596 4.120 0.002 0.000 0.284 58 V C -1.349 174.853 176.094 0.180 0.000 1.050 58 V CA -1.344 61.025 62.300 0.115 0.000 0.981 58 V CB 1.349 33.215 31.823 0.072 0.000 0.990 58 V HN 0.149 nan 8.190 nan 0.000 0.474 59 P HA 0.081 nan 4.420 nan 0.000 0.269 59 P C 0.761 178.187 177.300 0.210 0.000 1.209 59 P CA -0.035 63.196 63.100 0.218 0.000 0.776 59 P CB 0.511 32.345 31.700 0.223 0.000 0.876 60 S N 2.798 118.548 115.700 0.082 0.000 2.507 60 S HA -0.163 4.309 4.470 0.002 0.000 0.235 60 S C 1.519 176.094 174.600 -0.042 0.000 0.988 60 S CA 0.340 58.560 58.200 0.035 0.000 0.944 60 S CB -0.721 62.483 63.200 0.008 0.000 0.762 60 S HN 0.544 nan 8.310 nan 0.000 0.526 61 R N 0.071 120.494 120.500 -0.129 0.000 2.193 61 R HA 0.045 4.386 4.340 0.002 0.000 0.229 61 R C -0.370 175.676 176.300 -0.422 0.000 1.110 61 R CA 0.558 56.476 56.100 -0.303 0.000 0.988 61 R CB -0.703 29.348 30.300 -0.416 0.000 0.871 61 R HN 0.409 nan 8.270 nan 0.000 0.458 62 F N 2.099 121.958 119.950 -0.152 0.000 2.410 62 F HA 0.289 4.817 4.527 0.002 0.000 0.348 62 F C 0.559 176.220 175.800 -0.232 0.000 1.106 62 F CA -0.222 57.627 58.000 -0.251 0.000 1.163 62 F CB 1.491 40.454 39.000 -0.062 0.000 1.129 62 F HN 0.124 nan 8.300 nan 0.000 0.516 63 S N 1.309 116.885 115.700 -0.208 0.000 2.607 63 S HA 0.954 5.425 4.470 0.002 0.000 0.273 63 S C -0.720 173.766 174.600 -0.190 0.000 1.148 63 S CA -0.757 57.359 58.200 -0.141 0.000 0.833 63 S CB 1.822 64.940 63.200 -0.137 0.000 1.130 63 S HN 0.942 nan 8.310 nan 0.000 0.470 64 G N 0.089 108.868 108.800 -0.035 0.000 2.612 64 G HA2 0.747 4.708 3.960 0.002 0.000 0.298 64 G HA3 0.747 4.708 3.960 0.002 0.000 0.298 64 G C -0.884 174.077 174.900 0.102 0.000 1.336 64 G CA -0.363 44.769 45.100 0.053 0.000 0.953 64 G HN 1.616 nan 8.290 nan 0.000 0.482 65 S N -1.010 114.789 115.700 0.166 0.000 2.638 65 S HA 0.963 5.435 4.470 0.002 0.000 0.274 65 S C -0.064 174.659 174.600 0.205 0.000 1.157 65 S CA 0.004 58.286 58.200 0.136 0.000 0.826 65 S CB 1.786 65.012 63.200 0.044 0.000 1.139 65 S HN 2.704 nan 8.310 nan 0.000 0.474 66 G N -0.246 108.600 108.800 0.075 0.000 2.515 66 G HA2 0.403 4.364 3.960 0.002 0.000 0.686 66 G HA3 0.403 4.364 3.960 0.002 0.000 0.686 66 G C -0.667 174.131 174.900 -0.170 0.000 1.274 66 G CA -0.247 44.772 45.100 -0.135 0.000 0.874 66 G HN 1.839 nan 8.290 nan 0.000 0.631 67 S N -0.100 115.354 115.700 -0.411 0.000 2.584 67 S HA 0.824 5.296 4.470 0.002 0.000 0.280 67 S C 0.756 175.205 174.600 -0.251 0.000 1.162 67 S CA 1.405 59.488 58.200 -0.194 0.000 0.951 67 S CB 0.855 64.023 63.200 -0.052 0.000 1.108 67 S HN 2.957 nan 8.310 nan 0.000 0.464 68 G N 3.300 112.057 108.800 -0.072 0.000 3.146 68 G HA2 -0.228 3.733 3.960 0.002 0.000 0.242 68 G HA3 -0.228 3.733 3.960 0.002 0.000 0.242 68 G C 0.846 175.777 174.900 0.052 0.000 1.853 68 G CA 0.974 46.063 45.100 -0.018 0.000 1.465 68 G HN 1.827 nan 8.290 nan 0.000 0.537 69 T N -2.561 111.934 114.554 -0.100 0.000 2.958 69 T HA 0.410 4.761 4.350 0.002 0.000 0.256 69 T C 0.051 174.715 174.700 -0.059 0.000 0.983 69 T CA 1.316 63.438 62.100 0.036 0.000 0.924 69 T CB 0.974 69.866 68.868 0.040 0.000 1.136 69 T HN 0.572 nan 8.240 nan 0.000 0.506 70 D N 0.553 120.678 120.400 -0.459 0.000 2.454 70 D HA 0.481 5.122 4.640 0.002 0.000 0.247 70 D C -1.550 174.485 176.300 -0.442 0.000 1.129 70 D CA -0.724 53.113 54.000 -0.272 0.000 0.877 70 D CB 0.481 41.190 40.800 -0.152 0.000 1.082 70 D HN 0.198 nan 8.370 nan 0.000 0.537 71 F N 0.862 120.912 119.950 0.168 0.000 2.546 71 F HA 0.526 5.055 4.527 0.002 0.000 0.320 71 F C 0.665 176.674 175.800 0.348 0.000 1.076 71 F CA -0.614 57.547 58.000 0.269 0.000 0.928 71 F CB 2.487 41.686 39.000 0.333 0.000 1.189 71 F HN -0.068 nan 8.300 nan 0.000 0.465 72 T N 2.463 117.292 114.554 0.459 0.000 2.881 72 T HA 0.416 4.767 4.350 0.002 0.000 0.290 72 T C -1.683 173.042 174.700 0.040 0.000 1.000 72 T CA -0.501 61.740 62.100 0.235 0.000 0.978 72 T CB 1.258 70.179 68.868 0.089 0.000 0.997 72 T HN 0.387 nan 8.240 nan 0.000 0.443 73 F N 2.437 122.062 119.950 -0.543 0.000 2.458 73 F HA 0.681 5.209 4.527 0.002 0.000 0.336 73 F C -0.320 175.186 175.800 -0.490 0.000 1.114 73 F CA -0.222 57.231 58.000 -0.912 0.000 0.987 73 F CB 1.506 39.277 39.000 -2.049 0.000 1.130 73 F HN 0.442 nan 8.300 nan 0.000 0.458 74 T N 7.159 121.157 114.554 -0.926 0.000 2.876 74 T HA 0.558 4.909 4.350 0.002 0.000 0.289 74 T C -0.566 173.598 174.700 -0.894 0.000 1.014 74 T CA -0.495 61.190 62.100 -0.693 0.000 0.986 74 T CB 1.423 70.054 68.868 -0.394 0.000 1.021 74 T HN 0.416 nan 8.240 nan 0.000 0.458 75 I N 2.731 122.899 120.570 -0.670 0.000 2.354 75 I HA 0.213 4.384 4.170 0.002 0.000 0.286 75 I C 1.522 177.386 176.117 -0.421 0.000 1.007 75 I CA -0.583 60.346 61.300 -0.617 0.000 1.167 75 I CB 1.653 39.325 38.000 -0.545 0.000 1.320 75 I HN 0.774 nan 8.210 nan 0.000 0.458 76 S N 3.243 118.714 115.700 -0.383 0.000 2.406 76 S HA -0.045 4.426 4.470 0.002 0.000 0.228 76 S C 0.784 175.256 174.600 -0.213 0.000 1.020 76 S CA 0.459 58.505 58.200 -0.258 0.000 0.965 76 S CB -0.140 62.932 63.200 -0.213 0.000 0.798 76 S HN 0.691 nan 8.310 nan 0.000 0.488 77 S N 1.244 116.801 115.700 -0.239 0.000 2.721 77 S HA 0.576 5.047 4.470 0.002 0.000 0.264 77 S C -0.909 173.579 174.600 -0.187 0.000 1.161 77 S CA -0.912 57.182 58.200 -0.176 0.000 1.113 77 S CB 0.959 64.077 63.200 -0.136 0.000 1.079 77 S HN 0.310 nan 8.310 nan 0.000 0.479 78 L N 3.379 124.512 121.223 -0.150 0.000 2.499 78 L HA 0.361 4.702 4.340 0.002 0.000 0.273 78 L C -0.229 176.600 176.870 -0.068 0.000 1.195 78 L CA 1.261 56.032 54.840 -0.115 0.000 0.882 78 L CB 0.222 42.238 42.059 -0.072 0.000 1.133 78 L HN 0.711 nan 8.230 nan 0.000 0.483 79 Q N 5.644 125.421 119.800 -0.038 0.000 2.351 79 Q HA 0.429 4.770 4.340 0.002 0.000 0.273 79 Q C -1.949 174.076 176.000 0.041 0.000 1.077 79 Q CA -2.018 53.783 55.803 -0.002 0.000 0.843 79 Q CB 1.036 29.774 28.738 0.000 0.000 1.367 79 Q HN 0.357 nan 8.270 nan 0.000 0.449 80 P HA -0.205 nan 4.420 nan 0.000 0.216 80 P C 0.917 178.262 177.300 0.075 0.000 1.150 80 P CA 1.494 64.624 63.100 0.050 0.000 0.843 80 P CB 0.313 32.035 31.700 0.036 0.000 0.787 81 E N -0.633 119.618 120.200 0.085 0.000 2.472 81 E HA -0.154 4.197 4.350 0.002 0.000 0.200 81 E C 0.437 177.135 176.600 0.163 0.000 1.046 81 E CA 1.007 57.471 56.400 0.106 0.000 0.871 81 E CB -0.825 28.936 29.700 0.102 0.000 0.806 81 E HN 0.286 nan 8.360 nan 0.000 0.533 82 D N 1.053 121.575 120.400 0.203 0.000 2.349 82 D HA 0.148 4.790 4.640 0.002 0.000 0.215 82 D C 0.634 177.135 176.300 0.336 0.000 1.016 82 D CA -0.062 54.144 54.000 0.343 0.000 0.870 82 D CB 0.095 41.094 40.800 0.332 0.000 0.917 82 D HN 0.240 nan 8.370 nan 0.000 0.524 83 I N 1.388 122.079 120.570 0.202 0.000 2.741 83 I HA 0.119 4.290 4.170 0.002 0.000 0.288 83 I C 0.656 176.849 176.117 0.126 0.000 1.192 83 I CA 0.412 61.811 61.300 0.165 0.000 1.426 83 I CB 0.193 38.252 38.000 0.098 0.000 1.367 83 I HN -0.036 nan 8.210 nan 0.000 0.563 84 A N 4.306 127.196 122.820 0.117 0.000 2.415 84 A HA 0.545 4.867 4.320 0.002 0.000 0.294 84 A C -0.744 176.800 177.584 -0.066 0.000 1.019 84 A CA -0.727 51.279 52.037 -0.051 0.000 0.603 84 A CB 0.635 19.477 19.000 -0.263 0.000 1.382 84 A HN 0.430 nan 8.150 nan 0.000 0.483 85 T N 1.064 115.504 114.554 -0.189 0.000 2.829 85 T HA 0.635 4.986 4.350 0.002 0.000 0.282 85 T C -1.174 173.256 174.700 -0.449 0.000 0.990 85 T CA 0.336 62.305 62.100 -0.218 0.000 1.028 85 T CB 0.281 69.022 68.868 -0.212 0.000 0.951 85 T HN 0.361 nan 8.240 nan 0.000 0.460 86 Y N 1.463 121.619 120.300 -0.240 0.000 2.420 86 Y HA 0.587 5.138 4.550 0.002 0.000 0.334 86 Y C -0.556 175.163 175.900 -0.303 0.000 1.094 86 Y CA -0.899 57.100 58.100 -0.168 0.000 1.126 86 Y CB 1.351 39.740 38.460 -0.118 0.000 1.217 86 Y HN 0.571 nan 8.280 nan 0.000 0.462 87 Y N 0.885 121.364 120.300 0.299 0.000 2.477 87 Y HA 0.495 5.046 4.550 0.002 0.000 0.347 87 Y C -0.056 175.964 175.900 0.200 0.000 0.981 87 Y CA -1.576 56.696 58.100 0.285 0.000 1.033 87 Y CB 1.336 40.006 38.460 0.350 0.000 1.245 87 Y HN 0.783 nan 8.280 nan 0.000 0.455 88 c N 1.593 120.194 118.600 0.001 0.000 2.362 88 c HA 0.809 5.380 4.570 0.002 0.000 0.363 88 c C -0.478 173.462 174.090 -0.249 0.000 1.220 88 c CA -0.470 55.478 56.329 -0.635 0.000 2.379 88 c CB 1.301 43.042 42.510 -1.281 0.000 2.351 88 c HN 0.877 nan 8.230 nan 0.000 0.582 89 Q N 1.557 121.110 119.800 -0.411 0.000 2.313 89 Q HA 0.327 4.669 4.340 0.002 0.000 0.260 89 Q C -1.596 174.196 176.000 -0.347 0.000 0.972 89 Q CA 0.013 55.547 55.803 -0.450 0.000 0.886 89 Q CB 2.084 30.381 28.738 -0.734 0.000 1.373 89 Q HN 1.012 nan 8.270 nan 0.000 0.416 90 Q N 2.540 122.177 119.800 -0.272 0.000 2.235 90 Q HA 0.398 4.739 4.340 0.002 0.000 0.250 90 Q C -0.832 175.105 176.000 -0.106 0.000 0.909 90 Q CA -0.208 55.488 55.803 -0.178 0.000 0.910 90 Q CB 0.709 29.365 28.738 -0.138 0.000 1.223 90 Q HN 0.634 nan 8.270 nan 0.000 0.432 91 Y N -0.369 119.748 120.300 -0.306 0.000 2.666 91 Y HA 0.425 4.976 4.550 0.002 0.000 0.264 91 Y C -0.000 175.709 175.900 -0.318 0.000 1.054 91 Y CA -1.031 56.722 58.100 -0.578 0.000 1.121 91 Y CB 0.022 37.849 38.460 -1.055 0.000 1.190 91 Y HN 0.787 nan 8.280 nan 0.000 0.587 92 D N 1.421 121.599 120.400 -0.371 0.000 2.117 92 D HA -0.115 4.526 4.640 0.002 0.000 0.197 92 D C 0.190 176.379 176.300 -0.185 0.000 0.987 92 D CA 1.501 55.278 54.000 -0.372 0.000 0.829 92 D CB 0.267 41.003 40.800 -0.107 0.000 0.961 92 D HN 0.510 nan 8.370 nan 0.000 0.460 93 N N -0.806 117.906 118.700 0.020 0.000 2.371 93 N HA 0.146 4.887 4.740 0.002 0.000 0.280 93 N C -1.302 174.278 175.510 0.117 0.000 1.084 93 N CA -0.623 52.463 53.050 0.060 0.000 0.892 93 N CB 1.034 39.520 38.487 -0.002 0.000 1.653 93 N HN -0.059 nan 8.380 nan 0.000 0.480 94 L N 3.080 124.281 121.223 -0.037 0.000 2.485 94 L HA 0.237 4.579 4.340 0.002 0.000 0.275 94 L C -1.607 175.192 176.870 -0.118 0.000 1.207 94 L CA -1.098 53.585 54.840 -0.263 0.000 0.855 94 L CB 0.167 42.016 42.059 -0.349 0.000 1.114 94 L HN 0.405 nan 8.230 nan 0.000 0.485 95 P HA 0.056 nan 4.420 nan 0.000 0.276 95 P C -1.228 176.049 177.300 -0.038 0.000 1.230 95 P CA -0.338 62.669 63.100 -0.155 0.000 0.776 95 P CB 0.377 32.031 31.700 -0.078 0.000 0.888 96 Y N 1.074 121.349 120.300 -0.043 0.000 2.544 96 Y HA 0.238 4.789 4.550 0.002 0.000 0.330 96 Y C 1.497 177.334 175.900 -0.104 0.000 1.136 96 Y CA -0.246 57.805 58.100 -0.081 0.000 1.417 96 Y CB -0.481 37.924 38.460 -0.092 0.000 1.229 96 Y HN 0.297 nan 8.280 nan 0.000 0.532 97 T N 0.928 115.492 114.554 0.017 0.000 2.863 97 T HA 0.721 5.072 4.350 0.002 0.000 0.285 97 T C -0.805 173.832 174.700 -0.106 0.000 1.009 97 T CA -0.872 61.235 62.100 0.011 0.000 0.989 97 T CB 1.088 69.977 68.868 0.035 0.000 1.004 97 T HN 0.212 nan 8.240 nan 0.000 0.455 98 F N 0.970 120.895 119.950 -0.041 0.000 2.425 98 F HA 0.640 5.169 4.527 0.003 0.000 0.331 98 F C 1.434 177.240 175.800 0.009 0.000 1.085 98 F CA -0.349 57.621 58.000 -0.050 0.000 1.028 98 F CB 1.299 40.210 39.000 -0.149 0.000 1.177 98 F HN 0.978 nan 8.300 nan 0.000 0.487 99 G N 0.824 109.768 108.800 0.240 0.000 2.684 99 G HA2 0.109 4.070 3.960 0.002 0.000 0.255 99 G HA3 0.109 4.070 3.960 0.002 0.000 0.255 99 G C 0.240 175.329 174.900 0.316 0.000 1.219 99 G CA -0.401 44.830 45.100 0.217 0.000 0.901 99 G HN 0.773 nan 8.290 nan 0.000 0.548 100 Q N -0.502 119.435 119.800 0.228 0.000 2.472 100 Q HA 0.287 4.628 4.340 0.002 0.000 0.208 100 Q C 1.198 177.342 176.000 0.239 0.000 0.958 100 Q CA 0.656 56.588 55.803 0.216 0.000 0.932 100 Q CB 0.170 28.987 28.738 0.132 0.000 1.007 100 Q HN 1.043 nan 8.270 nan 0.000 0.508 101 G N -0.007 108.892 108.800 0.165 0.000 2.663 101 G HA2 -0.147 3.814 3.960 0.002 0.000 0.686 101 G HA3 -0.147 3.814 3.960 0.002 0.000 0.686 101 G C -0.684 174.166 174.900 -0.084 0.000 1.246 101 G CA -0.744 44.218 45.100 -0.229 0.000 0.795 101 G HN 0.005 nan 8.290 nan 0.000 0.627 102 T N 1.344 115.834 114.554 -0.108 0.000 2.890 102 T HA 0.521 4.872 4.350 0.002 0.000 0.295 102 T C 0.095 174.815 174.700 0.034 0.000 0.993 102 T CA -0.600 61.514 62.100 0.023 0.000 0.979 102 T CB 1.635 70.567 68.868 0.107 0.000 0.967 102 T HN 0.712 nan 8.240 nan 0.000 0.441 103 K N 3.891 124.309 120.400 0.030 0.000 2.227 103 K HA 0.555 4.877 4.320 0.002 0.000 0.280 103 K C -0.831 175.822 176.600 0.089 0.000 1.041 103 K CA -0.670 55.645 56.287 0.046 0.000 0.905 103 K CB 0.672 33.185 32.500 0.023 0.000 1.068 103 K HN 0.521 nan 8.250 nan 0.000 0.470 104 L N 3.993 125.298 121.223 0.136 0.000 2.322 104 L HA 0.455 4.797 4.340 0.002 0.000 0.281 104 L C -0.970 175.964 176.870 0.107 0.000 1.014 104 L CA -0.373 54.551 54.840 0.141 0.000 0.815 104 L CB 1.161 43.365 42.059 0.242 0.000 1.247 104 L HN 0.733 nan 8.230 nan 0.000 0.421 105 E N 4.727 124.971 120.200 0.074 0.000 2.369 105 E HA 0.436 4.787 4.350 0.002 0.000 0.270 105 E C -1.088 175.539 176.600 0.045 0.000 0.909 105 E CA -0.809 55.626 56.400 0.057 0.000 0.775 105 E CB 2.877 32.602 29.700 0.042 0.000 1.270 105 E HN 0.430 nan 8.360 nan 0.000 0.445 106 I N 1.738 122.331 120.570 0.038 0.000 2.395 106 I HA 0.144 4.316 4.170 0.002 0.000 0.289 106 I C 1.108 177.237 176.117 0.019 0.000 1.023 106 I CA -0.307 61.009 61.300 0.027 0.000 1.350 106 I CB 0.547 38.562 38.000 0.025 0.000 1.409 106 I HN 0.383 nan 8.210 nan 0.000 0.507 107 K N 0.000 120.408 120.400 0.013 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.293 56.287 0.010 0.000 0.838 107 K CB 0.000 32.503 32.500 0.005 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543