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 2pym_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRDLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 Q N 2.167 121.982 119.800 0.025 0.000 2.230 2 Q HA 0.739 5.061 4.340 -0.030 0.000 0.253 2 Q C -1.011 175.008 176.000 0.032 0.000 0.919 2 Q CA -0.641 55.177 55.803 0.025 0.000 0.908 2 Q CB 1.133 29.889 28.738 0.031 0.000 1.245 2 Q HN 0.458 nan 8.270 nan 0.000 0.437 3 I N 3.416 124.004 120.570 0.029 0.000 2.468 3 I HA 0.236 4.388 4.170 -0.030 0.000 0.285 3 I C 0.083 176.226 176.117 0.043 0.000 1.039 3 I CA -0.740 60.582 61.300 0.036 0.000 1.074 3 I CB 1.982 39.994 38.000 0.020 0.000 1.228 3 I HN 0.739 nan 8.210 nan 0.000 0.436 4 T N 3.231 117.832 114.554 0.079 0.000 2.788 4 T HA 0.505 4.837 4.350 -0.030 0.000 0.280 4 T C 0.414 175.135 174.700 0.036 0.000 0.984 4 T CA -0.494 61.661 62.100 0.092 0.000 0.972 4 T CB 1.302 70.322 68.868 0.253 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.363 120.793 121.223 -0.112 0.000 3.066 5 L HA 0.343 4.665 4.340 -0.030 0.000 0.265 5 L C 0.910 177.654 176.870 -0.211 0.000 1.232 5 L CA -0.538 54.205 54.840 -0.162 0.000 1.031 5 L CB -0.117 41.819 42.059 -0.204 0.000 1.379 5 L HN 0.750 nan 8.230 nan 0.000 0.563 6 W N 0.317 121.618 121.300 0.001 0.000 2.519 6 W HA -0.011 4.631 4.660 -0.030 0.000 0.266 6 W C 1.159 177.676 176.519 -0.002 0.000 1.253 6 W CA 0.271 57.615 57.345 -0.001 0.000 1.274 6 W CB 0.255 29.715 29.460 0.000 0.000 1.114 6 W HN 0.151 nan 8.180 nan 0.000 0.596 7 Q N -0.027 119.882 119.800 0.181 0.000 2.399 7 Q HA 0.358 4.680 4.340 -0.030 0.000 0.276 7 Q C -0.270 175.758 176.000 0.047 0.000 1.098 7 Q CA -1.199 54.666 55.803 0.103 0.000 0.827 7 Q CB 1.244 30.041 28.738 0.098 0.000 1.386 7 Q HN -0.028 nan 8.270 nan 0.000 0.443 8 R N 2.264 122.782 120.500 0.029 0.000 2.537 8 R HA 0.039 4.361 4.340 -0.030 0.000 0.281 8 R C -1.834 174.474 176.300 0.012 0.000 0.988 8 R CA -0.772 55.334 56.100 0.010 0.000 1.077 8 R CB -0.066 30.238 30.300 0.006 0.000 0.932 8 R HN 0.259 nan 8.270 nan 0.000 0.409 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.793 176.509 177.300 0.003 0.000 1.769 9 P CA 0.194 63.297 63.100 0.005 0.000 1.102 9 P CB 0.088 31.785 31.700 -0.005 0.000 1.937 10 L N 3.308 124.536 121.223 0.009 0.000 2.275 10 L HA 0.455 4.777 4.340 -0.030 0.000 0.288 10 L C 0.864 177.740 176.870 0.009 0.000 1.046 10 L CA -0.835 54.008 54.840 0.006 0.000 0.805 10 L CB 1.618 43.681 42.059 0.007 0.000 1.193 10 L HN 0.119 nan 8.230 nan 0.000 0.426 11 V N -0.642 119.276 119.914 0.007 0.000 3.046 11 V HA 0.631 4.733 4.120 -0.030 0.000 0.316 11 V C 0.029 176.129 176.094 0.010 0.000 1.104 11 V CA -0.634 61.673 62.300 0.011 0.000 1.006 11 V CB 1.858 33.687 31.823 0.011 0.000 1.058 11 V HN 0.629 nan 8.190 nan 0.000 0.440 12 T N 4.237 118.800 114.554 0.014 0.000 2.856 12 T HA 0.657 4.989 4.350 -0.030 0.000 0.292 12 T C -0.003 174.705 174.700 0.014 0.000 0.980 12 T CA 0.137 62.244 62.100 0.011 0.000 1.091 12 T CB 0.507 69.383 68.868 0.012 0.000 0.936 12 T HN 0.946 nan 8.240 nan 0.000 0.503 13 I N -0.345 120.230 120.570 0.007 0.000 2.740 13 I HA 0.760 4.912 4.170 -0.030 0.000 0.303 13 I C -0.705 175.413 176.117 0.001 0.000 1.044 13 I CA -1.232 60.072 61.300 0.007 0.000 1.064 13 I CB 2.229 40.230 38.000 0.002 0.000 1.249 13 I HN 0.365 nan 8.210 nan 0.000 0.433 14 K N 5.596 125.997 120.400 0.002 0.000 2.376 14 K HA 0.721 5.023 4.320 -0.030 0.000 0.257 14 K C -1.820 174.774 176.600 -0.010 0.000 0.939 14 K CA -0.714 55.571 56.287 -0.005 0.000 0.809 14 K CB 2.177 34.675 32.500 -0.002 0.000 1.121 14 K HN 0.840 nan 8.250 nan 0.000 0.425 15 I N 2.405 122.963 120.570 -0.021 0.000 2.680 15 I HA 0.323 4.475 4.170 -0.030 0.000 0.291 15 I C 0.235 176.326 176.117 -0.044 0.000 1.244 15 I CA 0.042 61.323 61.300 -0.031 0.000 1.042 15 I CB 1.846 39.823 38.000 -0.039 0.000 1.277 15 I HN 0.861 nan 8.210 nan 0.000 0.423 16 G N 4.667 113.438 108.800 -0.047 0.000 2.321 16 G HA2 -0.098 3.844 3.960 -0.030 0.000 0.287 16 G HA3 -0.098 3.844 3.960 -0.030 0.000 0.287 16 G C 1.066 175.943 174.900 -0.038 0.000 1.018 16 G CA 0.671 45.739 45.100 -0.053 0.000 0.855 16 G HN 2.161 nan 8.290 nan 0.000 0.507 17 G N -2.175 106.609 108.800 -0.026 0.000 2.179 17 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.260 17 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.260 17 G C 0.250 175.139 174.900 -0.019 0.000 0.977 17 G CA 1.157 46.245 45.100 -0.019 0.000 0.641 17 G HN 1.141 nan 8.290 nan 0.000 0.533 18 Q N -0.569 119.216 119.800 -0.024 0.000 2.306 18 Q HA 0.737 5.059 4.340 -0.030 0.000 0.265 18 Q C -0.078 175.911 176.000 -0.019 0.000 1.022 18 Q CA -0.772 55.017 55.803 -0.023 0.000 0.853 18 Q CB 1.848 30.567 28.738 -0.031 0.000 1.327 18 Q HN 0.330 nan 8.270 nan 0.000 0.449 19 L N 1.981 123.195 121.223 -0.015 0.000 2.295 19 L HA 0.571 4.893 4.340 -0.030 0.000 0.285 19 L C -0.366 176.497 176.870 -0.012 0.000 1.035 19 L CA -0.442 54.391 54.840 -0.011 0.000 0.806 19 L CB 1.030 43.084 42.059 -0.007 0.000 1.214 19 L HN 0.433 nan 8.230 nan 0.000 0.426 20 K N 2.022 122.416 120.400 -0.010 0.000 2.509 20 K HA 0.481 4.783 4.320 -0.030 0.000 0.266 20 K C -1.230 175.366 176.600 -0.006 0.000 0.987 20 K CA -0.983 55.297 56.287 -0.011 0.000 0.868 20 K CB 2.628 35.118 32.500 -0.017 0.000 1.421 20 K HN 0.400 nan 8.250 nan 0.000 0.444 21 E N 0.757 120.953 120.200 -0.006 0.000 2.231 21 E HA 0.586 4.918 4.350 -0.030 0.000 0.277 21 E C -1.088 175.509 176.600 -0.005 0.000 0.999 21 E CA -0.604 55.794 56.400 -0.003 0.000 0.827 21 E CB 1.996 31.695 29.700 -0.002 0.000 1.101 21 E HN 0.623 nan 8.360 nan 0.000 0.393 22 A N 2.423 125.241 122.820 -0.003 0.000 2.539 22 A HA 0.514 4.816 4.320 -0.030 0.000 0.296 22 A C -1.517 176.064 177.584 -0.005 0.000 1.073 22 A CA -0.723 51.310 52.037 -0.006 0.000 0.700 22 A CB 1.272 20.268 19.000 -0.006 0.000 1.296 22 A HN 0.435 nan 8.150 nan 0.000 0.405 23 L N 1.666 122.885 121.223 -0.008 0.000 2.264 23 L HA 0.503 4.825 4.340 -0.030 0.000 0.289 23 L C -0.609 176.254 176.870 -0.012 0.000 1.044 23 L CA -0.248 54.586 54.840 -0.009 0.000 0.807 23 L CB 0.647 42.699 42.059 -0.012 0.000 1.192 23 L HN 0.595 nan 8.230 nan 0.000 0.425 24 L N 5.125 126.341 121.223 -0.012 0.000 2.456 24 L HA 0.210 4.532 4.340 -0.030 0.000 0.277 24 L C -0.366 176.493 176.870 -0.019 0.000 1.124 24 L CA 0.101 54.931 54.840 -0.017 0.000 0.880 24 L CB 0.114 42.162 42.059 -0.018 0.000 1.192 24 L HN 0.601 nan 8.230 nan 0.000 0.463 25 D N 2.107 122.496 120.400 -0.019 0.000 2.446 25 D HA 0.098 4.720 4.640 -0.030 0.000 0.251 25 D C 1.177 177.465 176.300 -0.019 0.000 1.137 25 D CA -0.387 53.601 54.000 -0.020 0.000 0.890 25 D CB 1.371 42.159 40.800 -0.020 0.000 1.071 25 D HN 0.563 nan 8.370 nan 0.000 0.528 26 T N -0.384 114.158 114.554 -0.020 0.000 3.072 26 T HA 0.026 4.358 4.350 -0.030 0.000 0.266 26 T C 1.703 176.393 174.700 -0.016 0.000 1.127 26 T CA 0.688 62.779 62.100 -0.016 0.000 1.107 26 T CB 0.087 68.948 68.868 -0.012 0.000 0.910 26 T HN 0.284 nan 8.240 nan 0.000 0.513 27 G N 0.638 109.425 108.800 -0.022 0.000 2.985 27 G HA2 0.492 4.434 3.960 -0.030 0.000 0.209 27 G HA3 0.492 4.434 3.960 -0.030 0.000 0.209 27 G C 0.445 175.330 174.900 -0.025 0.000 1.165 27 G CA 0.043 45.128 45.100 -0.025 0.000 0.776 27 G HN 0.819 nan 8.290 nan 0.000 0.541 28 A N 0.321 123.127 122.820 -0.022 0.000 2.292 28 A HA 0.551 4.853 4.320 -0.030 0.000 0.319 28 A C 0.593 178.169 177.584 -0.013 0.000 1.206 28 A CA -0.500 51.525 52.037 -0.021 0.000 0.835 28 A CB 0.972 19.960 19.000 -0.020 0.000 1.164 28 A HN 0.033 nan 8.150 nan 0.000 0.505 29 D N 0.929 121.322 120.400 -0.010 0.000 2.183 29 D HA -0.033 4.589 4.640 -0.030 0.000 0.203 29 D C 0.166 176.468 176.300 0.003 0.000 0.969 29 D CA 1.345 55.344 54.000 -0.002 0.000 0.842 29 D CB 0.185 40.986 40.800 0.001 0.000 0.957 29 D HN 0.632 nan 8.370 nan 0.000 0.484 30 N N -0.227 118.476 118.700 0.003 0.000 2.328 30 N HA 0.243 4.965 4.740 -0.030 0.000 0.299 30 N C -0.698 174.818 175.510 0.008 0.000 1.179 30 N CA -0.289 52.768 53.050 0.012 0.000 0.793 30 N CB 1.833 40.332 38.487 0.019 0.000 1.366 30 N HN -0.249 nan 8.380 nan 0.000 0.493 31 T N 0.902 115.465 114.554 0.015 0.000 2.771 31 T HA 0.408 4.740 4.350 -0.030 0.000 0.291 31 T C -0.107 174.603 174.700 0.017 0.000 0.954 31 T CA -0.369 61.738 62.100 0.012 0.000 1.045 31 T CB 0.638 69.514 68.868 0.014 0.000 0.917 31 T HN 0.155 nan 8.240 nan 0.000 0.484 32 V N 5.459 125.377 119.914 0.007 0.000 2.525 32 V HA 0.521 4.623 4.120 -0.030 0.000 0.299 32 V C -0.408 175.684 176.094 -0.003 0.000 1.034 32 V CA -0.905 61.399 62.300 0.007 0.000 0.863 32 V CB 1.516 33.340 31.823 0.002 0.000 0.999 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 L N 2.900 124.120 121.223 -0.005 0.000 2.342 33 L HA 0.617 4.939 4.340 -0.030 0.000 0.271 33 L C 0.438 177.293 176.870 -0.024 0.000 1.008 33 L CA -0.812 54.017 54.840 -0.019 0.000 0.818 33 L CB 2.130 44.171 42.059 -0.031 0.000 1.296 33 L HN 0.622 nan 8.230 nan 0.000 0.427 34 E N 0.998 121.182 120.200 -0.027 0.000 2.442 34 E HA 0.010 4.343 4.350 -0.030 0.000 0.260 34 E C -0.385 176.190 176.600 -0.041 0.000 1.148 34 E CA -0.517 55.866 56.400 -0.029 0.000 0.976 34 E CB 0.439 30.123 29.700 -0.025 0.000 0.967 34 E HN 0.334 nan 8.360 nan 0.000 0.454 35 E N 1.311 121.486 120.200 -0.042 0.000 2.708 35 E HA -0.076 4.256 4.350 -0.030 0.000 0.260 35 E C -0.084 176.478 176.600 -0.064 0.000 0.937 35 E CA 1.040 57.407 56.400 -0.055 0.000 0.953 35 E CB 0.080 29.752 29.700 -0.048 0.000 0.915 35 E HN 0.438 nan 8.360 nan 0.000 0.487 36 M N -0.675 118.873 119.600 -0.088 0.000 2.853 36 M HA 0.334 4.796 4.480 -0.030 0.000 0.273 36 M C -0.985 175.229 176.300 -0.143 0.000 1.128 36 M CA -0.950 54.289 55.300 -0.101 0.000 0.814 36 M CB 1.564 34.101 32.600 -0.105 0.000 1.667 36 M HN 0.193 nan 8.290 nan 0.000 0.519 37 S N 1.167 116.787 115.700 -0.132 0.000 2.565 37 S HA 0.924 5.376 4.470 -0.030 0.000 0.290 37 S C -0.765 173.690 174.600 -0.242 0.000 1.150 37 S CA -0.719 57.388 58.200 -0.155 0.000 1.058 37 S CB 1.504 64.671 63.200 -0.055 0.000 1.032 37 S HN 0.718 nan 8.310 nan 0.000 0.510 38 L N 1.411 122.406 121.223 -0.380 0.000 2.359 38 L HA 0.642 4.964 4.340 -0.030 0.000 0.256 38 L C -2.396 174.409 176.870 -0.107 0.000 1.026 38 L CA -2.398 52.194 54.840 -0.414 0.000 0.828 38 L CB 2.424 43.933 42.059 -0.916 0.000 1.406 38 L HN 0.546 nan 8.230 nan 0.000 0.413 39 P HA 0.435 nan 4.420 nan 0.000 0.277 39 P C -0.028 177.402 177.300 0.217 0.000 1.240 39 P CA 0.245 63.407 63.100 0.104 0.000 0.798 39 P CB 1.413 33.147 31.700 0.056 0.000 0.979 40 G N 0.621 109.538 108.800 0.196 0.000 2.627 40 G HA2 0.179 4.121 3.960 -0.030 0.000 0.214 40 G HA3 0.179 4.121 3.960 -0.030 0.000 0.214 40 G C -0.384 174.643 174.900 0.211 0.000 1.331 40 G CA -0.305 44.902 45.100 0.179 0.000 0.891 40 G HN 0.713 nan 8.290 nan 0.000 0.539 41 A N -0.092 122.794 122.820 0.109 0.000 2.287 41 A HA 0.778 5.080 4.320 -0.030 0.000 0.273 41 A C 0.279 177.852 177.584 -0.018 0.000 1.091 41 A CA 0.780 52.818 52.037 0.002 0.000 0.817 41 A CB 0.376 19.327 19.000 -0.082 0.000 1.069 41 A HN 2.042 nan 8.150 nan 0.000 0.492 42 W N -0.409 120.721 121.300 -0.283 0.000 3.031 42 W HA 0.726 5.381 4.660 -0.009 0.000 0.337 42 W C -1.621 174.739 176.519 -0.264 0.000 1.187 42 W CA -0.963 56.087 57.345 -0.493 0.000 1.166 42 W CB 0.993 29.843 29.460 -1.016 0.000 1.437 42 W HN 0.593 nan 8.180 nan 0.000 0.551 43 K N 2.750 123.175 120.400 0.042 0.000 2.324 43 K HA 0.418 4.720 4.320 -0.030 0.000 0.253 43 K C -2.433 174.300 176.600 0.223 0.000 0.932 43 K CA -1.787 54.491 56.287 -0.016 0.000 0.799 43 K CB 2.564 35.043 32.500 -0.036 0.000 1.154 43 K HN 0.040 nan 8.250 nan 0.000 0.425 44 P HA 0.040 nan 4.420 nan 0.000 0.268 44 P C -0.981 176.403 177.300 0.141 0.000 1.205 44 P CA -0.030 63.228 63.100 0.264 0.000 0.771 44 P CB 0.777 32.585 31.700 0.180 0.000 0.858 45 K N 2.683 123.161 120.400 0.130 0.000 2.527 45 K HA 0.504 4.806 4.320 -0.030 0.000 0.260 45 K C -1.038 175.621 176.600 0.098 0.000 0.937 45 K CA -0.788 55.557 56.287 0.096 0.000 0.826 45 K CB 2.199 34.753 32.500 0.091 0.000 1.359 45 K HN 0.498 nan 8.250 nan 0.000 0.434 46 M N 4.477 124.142 119.600 0.108 0.000 2.321 46 M HA 0.502 4.964 4.480 -0.030 0.000 0.315 46 M C -0.315 176.119 176.300 0.223 0.000 1.052 46 M CA -0.915 54.480 55.300 0.158 0.000 0.936 46 M CB 1.642 34.323 32.600 0.135 0.000 1.639 46 M HN 0.479 nan 8.290 nan 0.000 0.433 47 I N -0.353 120.347 120.570 0.217 0.000 2.608 47 I HA 0.964 5.116 4.170 -0.030 0.000 0.295 47 I C -0.381 175.696 176.117 -0.066 0.000 1.049 47 I CA -0.772 60.600 61.300 0.121 0.000 1.063 47 I CB 2.095 40.116 38.000 0.035 0.000 1.248 47 I HN 0.669 nan 8.210 nan 0.000 0.424 48 G N 2.603 111.140 108.800 -0.438 0.000 2.420 48 G HA2 0.734 4.676 3.960 -0.030 0.000 0.331 48 G HA3 0.734 4.676 3.960 -0.030 0.000 0.331 48 G C -0.529 174.053 174.900 -0.530 0.000 1.168 48 G CA -0.513 43.913 45.100 -1.122 0.000 0.936 48 G HN 1.065 nan 8.290 nan 0.000 0.479 49 G N -0.255 108.288 108.800 -0.428 0.000 3.247 49 G HA2 0.524 4.466 3.960 -0.030 0.000 0.199 49 G HA3 0.524 4.466 3.960 -0.030 0.000 0.199 49 G C -0.474 174.305 174.900 -0.201 0.000 1.172 49 G CA -0.951 44.008 45.100 -0.236 0.000 0.844 49 G HN 0.666 nan 8.290 nan 0.000 0.619 50 I N 1.230 121.727 120.570 -0.122 0.000 2.648 50 I HA 0.307 4.459 4.170 -0.030 0.000 0.284 50 I C 1.568 177.640 176.117 -0.075 0.000 1.153 50 I CA 1.894 63.144 61.300 -0.085 0.000 1.426 50 I CB 1.101 39.067 38.000 -0.056 0.000 1.381 50 I HN 1.014 nan 8.210 nan 0.000 0.571 51 G N 3.945 112.715 108.800 -0.050 0.000 2.336 51 G HA2 -0.155 3.787 3.960 -0.030 0.000 0.233 51 G HA3 -0.155 3.787 3.960 -0.030 0.000 0.233 51 G C 0.363 175.264 174.900 0.002 0.000 1.053 51 G CA -0.041 45.047 45.100 -0.020 0.000 0.625 51 G HN 1.324 nan 8.290 nan 0.000 0.511 52 G N -1.397 107.384 108.800 -0.032 0.000 2.360 52 G HA2 0.573 4.515 3.960 -0.030 0.000 0.276 52 G HA3 0.573 4.515 3.960 -0.030 0.000 0.276 52 G C -1.416 173.442 174.900 -0.069 0.000 1.256 52 G CA -0.218 44.919 45.100 0.062 0.000 0.890 52 G HN 0.799 nan 8.290 nan 0.000 0.486 53 F N 0.340 120.292 119.950 0.003 0.000 2.579 53 F HA 0.793 5.303 4.527 -0.028 0.000 0.324 53 F C 0.517 176.320 175.800 0.004 0.000 1.058 53 F CA -0.838 57.165 58.000 0.005 0.000 0.944 53 F CB 2.341 41.345 39.000 0.006 0.000 1.245 53 F HN 0.573 nan 8.300 nan 0.000 0.477 54 I N -0.437 120.237 120.570 0.173 0.000 2.785 54 I HA 0.644 4.796 4.170 -0.030 0.000 0.302 54 I C -1.241 174.944 176.117 0.113 0.000 1.069 54 I CA -1.222 60.142 61.300 0.107 0.000 1.045 54 I CB 2.116 40.144 38.000 0.047 0.000 1.236 54 I HN 0.362 nan 8.210 nan 0.000 0.429 55 K N 3.999 124.446 120.400 0.078 0.000 2.234 55 K HA 0.651 4.953 4.320 -0.030 0.000 0.282 55 K C -0.775 175.849 176.600 0.039 0.000 1.039 55 K CA -0.405 55.922 56.287 0.066 0.000 0.928 55 K CB 1.290 33.821 32.500 0.053 0.000 1.039 55 K HN 0.648 nan 8.250 nan 0.000 0.470 56 V N 0.693 120.634 119.914 0.044 0.000 3.078 56 V HA 0.644 4.746 4.120 -0.030 0.000 0.311 56 V C -0.921 175.178 176.094 0.008 0.000 1.138 56 V CA -1.195 61.115 62.300 0.017 0.000 1.007 56 V CB 1.973 33.818 31.823 0.037 0.000 1.045 56 V HN 0.704 nan 8.190 nan 0.000 0.432 57 R N 1.970 122.429 120.500 -0.068 0.000 2.294 57 R HA 0.479 4.801 4.340 -0.030 0.000 0.319 57 R C -0.599 175.712 176.300 0.018 0.000 0.984 57 R CA -0.439 55.583 56.100 -0.129 0.000 0.861 57 R CB 1.760 31.666 30.300 -0.658 0.000 1.104 57 R HN 0.903 nan 8.270 nan 0.000 0.451 58 Q N 3.533 123.370 119.800 0.062 0.000 2.303 58 Q HA 0.210 4.532 4.340 -0.030 0.000 0.257 58 Q C -1.448 174.543 176.000 -0.016 0.000 0.941 58 Q CA -0.426 55.424 55.803 0.077 0.000 0.931 58 Q CB 0.794 29.582 28.738 0.083 0.000 1.215 58 Q HN 0.537 nan 8.270 nan 0.000 0.437 59 Y N 2.287 122.655 120.300 0.114 0.000 2.364 59 Y HA 0.327 4.863 4.550 -0.022 0.000 0.340 59 Y C -0.232 175.713 175.900 0.074 0.000 0.975 59 Y CA -0.816 57.350 58.100 0.112 0.000 1.089 59 Y CB 1.682 40.191 38.460 0.082 0.000 1.192 59 Y HN 0.599 nan 8.280 nan 0.000 0.454 60 D N 2.017 122.537 120.400 0.200 0.000 2.268 60 D HA 0.204 4.826 4.640 -0.030 0.000 0.249 60 D C -0.428 175.941 176.300 0.114 0.000 1.008 60 D CA -0.441 53.634 54.000 0.125 0.000 0.939 60 D CB 1.463 42.310 40.800 0.079 0.000 1.170 60 D HN 0.583 nan 8.370 nan 0.000 0.468 61 Q N -0.196 119.652 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.158 4.340 -0.030 0.000 0.305 61 Q C -0.500 175.537 176.000 0.061 0.000 1.345 61 Q CA 0.459 56.299 55.803 0.061 0.000 0.854 61 Q CB -0.879 27.891 28.738 0.053 0.000 1.162 61 Q HN 0.362 nan 8.270 nan 0.000 0.440 62 I N 1.026 121.633 120.570 0.062 0.000 2.365 62 I HA 0.202 4.354 4.170 -0.030 0.000 0.291 62 I C 0.434 176.566 176.117 0.026 0.000 1.004 62 I CA -0.835 60.490 61.300 0.042 0.000 1.311 62 I CB 0.905 38.926 38.000 0.035 0.000 1.401 62 I HN 0.207 nan 8.210 nan 0.000 0.491 63 L N 8.295 129.528 121.223 0.016 0.000 2.360 63 L HA 0.436 4.758 4.340 -0.030 0.000 0.276 63 L C -0.457 176.417 176.870 0.006 0.000 1.121 63 L CA 0.507 55.355 54.840 0.013 0.000 0.845 63 L CB 0.426 42.491 42.059 0.011 0.000 1.143 63 L HN 0.537 nan 8.230 nan 0.000 0.452 64 I N 4.146 124.724 120.570 0.012 0.000 2.647 64 I HA 0.402 4.554 4.170 -0.030 0.000 0.295 64 I C -0.988 175.142 176.117 0.021 0.000 1.078 64 I CA -0.593 60.713 61.300 0.010 0.000 1.048 64 I CB 1.895 39.900 38.000 0.008 0.000 1.239 64 I HN 0.707 nan 8.210 nan 0.000 0.421 65 E N 7.549 127.761 120.200 0.020 0.000 2.113 65 E HA 0.520 4.852 4.350 -0.030 0.000 0.273 65 E C -1.486 175.139 176.600 0.041 0.000 0.924 65 E CA -0.563 55.856 56.400 0.033 0.000 0.764 65 E CB 1.228 30.940 29.700 0.020 0.000 1.104 65 E HN 0.483 nan 8.360 nan 0.000 0.406 66 I N 4.597 125.209 120.570 0.070 0.000 2.447 66 I HA 0.133 4.285 4.170 -0.030 0.000 0.287 66 I C 0.252 176.434 176.117 0.108 0.000 1.023 66 I CA -0.994 60.342 61.300 0.060 0.000 1.083 66 I CB 1.403 39.420 38.000 0.029 0.000 1.245 66 I HN 0.820 nan 8.210 nan 0.000 0.434 67 C N 2.962 122.313 119.300 0.085 0.000 4.056 67 C HA -0.145 4.297 4.460 -0.030 0.000 0.298 67 C C 1.287 176.387 174.990 0.185 0.000 1.456 67 C CA -0.257 58.832 59.018 0.118 0.000 2.037 67 C CB -3.063 24.736 27.740 0.099 0.000 1.295 67 C HN 1.546 nan 8.230 nan 0.000 0.733 68 G N -0.961 107.907 108.800 0.113 0.000 2.198 68 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.257 68 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.257 68 G C -0.437 174.439 174.900 -0.040 0.000 1.042 68 G CA 0.625 45.745 45.100 0.033 0.000 0.791 68 G HN 1.225 nan 8.290 nan 0.000 0.502 69 H N -0.331 118.740 119.070 0.001 0.000 2.529 69 H HA 0.579 5.117 4.556 -0.030 0.000 0.348 69 H C 0.239 175.567 175.328 0.001 0.000 1.079 69 H CA -0.547 55.502 56.048 0.001 0.000 1.198 69 H CB 1.258 31.022 29.762 0.002 0.000 1.521 69 H HN 0.228 nan 8.280 nan 0.000 0.514 70 K N 1.812 122.264 120.400 0.087 0.000 2.205 70 K HA 0.737 5.039 4.320 -0.030 0.000 0.279 70 K C -0.675 175.962 176.600 0.062 0.000 1.027 70 K CA -0.557 55.763 56.287 0.056 0.000 0.932 70 K CB 1.324 33.839 32.500 0.025 0.000 1.032 70 K HN 0.646 nan 8.250 nan 0.000 0.466 71 A N 3.189 126.037 122.820 0.046 0.000 2.539 71 A HA 0.684 4.986 4.320 -0.030 0.000 0.296 71 A C -1.179 176.423 177.584 0.029 0.000 1.073 71 A CA -0.784 51.276 52.037 0.038 0.000 0.700 71 A CB 0.996 20.017 19.000 0.035 0.000 1.296 71 A HN 0.684 nan 8.150 nan 0.000 0.405 72 I N 1.703 122.289 120.570 0.028 0.000 2.448 72 I HA 0.576 4.728 4.170 -0.030 0.000 0.281 72 I C 0.485 176.620 176.117 0.030 0.000 1.027 72 I CA -0.082 61.234 61.300 0.028 0.000 1.111 72 I CB 1.830 39.847 38.000 0.027 0.000 1.236 72 I HN 0.848 nan 8.210 nan 0.000 0.452 73 G N 3.148 111.968 108.800 0.034 0.000 2.866 73 G HA2 0.490 4.432 3.960 -0.030 0.000 0.289 73 G HA3 0.490 4.432 3.960 -0.030 0.000 0.289 73 G C -1.085 173.846 174.900 0.052 0.000 1.396 73 G CA -0.414 44.709 45.100 0.038 0.000 0.848 73 G HN 0.249 nan 8.290 nan 0.000 0.515 74 T N 0.416 115.003 114.554 0.056 0.000 2.794 74 T HA 0.463 4.795 4.350 -0.030 0.000 0.296 74 T C -0.168 174.580 174.700 0.079 0.000 0.949 74 T CA 0.085 62.231 62.100 0.077 0.000 1.101 74 T CB 1.093 70.002 68.868 0.067 0.000 0.905 74 T HN 0.327 nan 8.240 nan 0.000 0.516 75 V N 5.275 125.258 119.914 0.113 0.000 2.495 75 V HA 0.402 4.504 4.120 -0.030 0.000 0.298 75 V C -0.554 175.631 176.094 0.152 0.000 1.031 75 V CA -0.961 61.398 62.300 0.099 0.000 0.871 75 V CB 1.656 33.513 31.823 0.056 0.000 0.988 75 V HN 0.579 nan 8.190 nan 0.000 0.432 76 L N 5.565 126.849 121.223 0.103 0.000 2.307 76 L HA 0.588 4.910 4.340 -0.030 0.000 0.282 76 L C -0.091 176.829 176.870 0.083 0.000 1.051 76 L CA -0.079 54.825 54.840 0.107 0.000 0.804 76 L CB 1.686 43.786 42.059 0.067 0.000 1.197 76 L HN 0.388 nan 8.230 nan 0.000 0.431 77 V N 2.580 122.552 119.914 0.097 0.000 2.487 77 V HA 0.981 5.083 4.120 -0.030 0.000 0.298 77 V C 0.337 176.427 176.094 -0.007 0.000 1.028 77 V CA -0.235 62.086 62.300 0.036 0.000 0.860 77 V CB 1.162 33.012 31.823 0.045 0.000 0.991 77 V HN 0.934 nan 8.190 nan 0.000 0.427 78 G N 5.076 113.865 108.800 -0.018 0.000 2.428 78 G HA2 0.474 4.416 3.960 -0.030 0.000 0.304 78 G HA3 0.474 4.416 3.960 -0.030 0.000 0.304 78 G C -3.147 171.742 174.900 -0.019 0.000 1.303 78 G CA -0.584 44.502 45.100 -0.024 0.000 0.825 78 G HN 0.382 nan 8.290 nan 0.000 0.484 79 P HA 0.187 nan 4.420 nan 0.000 0.226 79 P C 0.099 177.395 177.300 -0.008 0.000 1.783 79 P CA 0.338 63.432 63.100 -0.010 0.000 0.980 79 P CB -0.094 31.604 31.700 -0.004 0.000 1.967 80 T N 2.068 116.615 114.554 -0.011 0.000 2.845 80 T HA 0.322 4.654 4.350 -0.030 0.000 0.288 80 T C -1.281 173.411 174.700 -0.013 0.000 0.980 80 T CA -2.103 59.989 62.100 -0.013 0.000 1.071 80 T CB 0.868 69.728 68.868 -0.014 0.000 0.941 80 T HN 0.065 nan 8.240 nan 0.000 0.487 81 P HA 0.154 nan 4.420 nan 0.000 0.236 81 P C -0.294 176.999 177.300 -0.012 0.000 1.177 81 P CA 0.214 63.307 63.100 -0.012 0.000 0.773 81 P CB 0.273 31.966 31.700 -0.011 0.000 0.878 82 V N 0.719 120.625 119.914 -0.014 0.000 2.808 82 V HA 0.240 4.342 4.120 -0.030 0.000 0.308 82 V C -0.252 175.833 176.094 -0.014 0.000 1.099 82 V CA -1.022 61.270 62.300 -0.013 0.000 0.920 82 V CB 2.021 33.836 31.823 -0.013 0.000 1.014 82 V HN -0.092 nan 8.190 nan 0.000 0.425 83 N N 4.172 122.864 118.700 -0.013 0.000 2.468 83 N HA 0.280 5.002 4.740 -0.030 0.000 0.265 83 N C -0.792 174.711 175.510 -0.012 0.000 1.199 83 N CA -0.074 52.968 53.050 -0.013 0.000 0.928 83 N CB 0.958 39.437 38.487 -0.014 0.000 1.059 83 N HN 0.399 nan 8.380 nan 0.000 0.467 84 I N 3.945 124.508 120.570 -0.011 0.000 2.389 84 I HA 0.298 4.450 4.170 -0.030 0.000 0.288 84 I C -0.025 176.087 176.117 -0.009 0.000 0.999 84 I CA -0.692 60.601 61.300 -0.012 0.000 1.129 84 I CB 1.278 39.270 38.000 -0.014 0.000 1.288 84 I HN 0.202 nan 8.210 nan 0.000 0.444 85 I N 5.935 126.499 120.570 -0.009 0.000 2.297 85 I HA 0.382 4.534 4.170 -0.030 0.000 0.291 85 I C 0.930 177.042 176.117 -0.010 0.000 1.033 85 I CA -0.112 61.183 61.300 -0.008 0.000 1.253 85 I CB 0.565 38.559 38.000 -0.010 0.000 1.396 85 I HN 0.560 nan 8.210 nan 0.000 0.476 86 G N 5.778 114.575 108.800 -0.006 0.000 2.557 86 G HA2 0.395 4.337 3.960 -0.030 0.000 0.302 86 G HA3 0.395 4.337 3.960 -0.030 0.000 0.302 86 G C 0.867 175.763 174.900 -0.006 0.000 1.311 86 G CA -0.548 44.548 45.100 -0.007 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N -0.269 120.228 120.500 -0.005 0.000 2.152 87 R HA -0.098 4.224 4.340 -0.030 0.000 0.232 87 R C 2.155 178.454 176.300 -0.002 0.000 1.117 87 R CA 1.553 57.650 56.100 -0.005 0.000 0.981 87 R CB -0.130 30.168 30.300 -0.004 0.000 0.870 87 R HN 0.718 nan 8.270 nan 0.000 0.451 88 D N 0.724 121.126 120.400 0.004 0.000 2.149 88 D HA -0.189 4.433 4.640 -0.030 0.000 0.198 88 D C 1.537 177.841 176.300 0.007 0.000 0.990 88 D CA 1.280 55.285 54.000 0.009 0.000 0.839 88 D CB -0.195 40.614 40.800 0.015 0.000 0.948 88 D HN 0.141 nan 8.370 nan 0.000 0.460 89 L N -0.316 120.910 121.223 0.004 0.000 2.298 89 L HA 0.211 4.533 4.340 -0.030 0.000 0.209 89 L C 2.537 179.401 176.870 -0.010 0.000 1.084 89 L CA 0.437 55.278 54.840 0.002 0.000 0.816 89 L CB -0.625 41.437 42.059 0.004 0.000 0.967 89 L HN 0.025 nan 8.230 nan 0.000 0.460 90 L N -0.476 120.737 121.223 -0.016 0.000 2.042 90 L HA -0.246 4.076 4.340 -0.030 0.000 0.210 90 L C 2.591 179.443 176.870 -0.031 0.000 1.076 90 L CA 1.955 56.777 54.840 -0.030 0.000 0.749 90 L CB -1.181 40.862 42.059 -0.026 0.000 0.893 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.690 110.853 114.554 -0.017 0.000 2.788 91 T HA -0.203 4.129 4.350 -0.030 0.000 0.268 91 T C 1.823 176.517 174.700 -0.010 0.000 1.044 91 T CA 0.808 62.900 62.100 -0.013 0.000 1.139 91 T CB -0.230 68.635 68.868 -0.005 0.000 0.867 91 T HN 0.226 nan 8.240 nan 0.000 0.454 92 Q N 1.286 121.083 119.800 -0.005 0.000 2.291 92 Q HA 0.135 4.457 4.340 -0.030 0.000 0.205 92 Q C 2.291 178.295 176.000 0.007 0.000 0.970 92 Q CA 0.972 56.779 55.803 0.006 0.000 0.876 92 Q CB -0.430 28.316 28.738 0.014 0.000 0.935 92 Q HN 0.931 nan 8.270 nan 0.000 0.455 93 I N -4.641 115.912 120.570 -0.027 0.000 3.928 93 I HA 0.416 4.569 4.170 -0.030 0.000 0.335 93 I C 0.726 176.777 176.117 -0.111 0.000 1.325 93 I CA 0.359 61.612 61.300 -0.078 0.000 1.107 93 I CB 0.124 38.011 38.000 -0.188 0.000 1.014 93 I HN 0.061 nan 8.210 nan 0.000 0.400 94 G N 1.809 110.575 108.800 -0.055 0.000 2.256 94 G HA2 -0.298 3.644 3.960 -0.030 0.000 0.272 94 G HA3 -0.298 3.644 3.960 -0.030 0.000 0.272 94 G C 0.062 174.925 174.900 -0.062 0.000 1.076 94 G CA 0.114 45.188 45.100 -0.043 0.000 0.882 94 G HN 0.625 nan 8.290 nan 0.000 0.497 95 C N 1.814 121.074 119.300 -0.067 0.000 2.369 95 C HA 0.899 5.341 4.460 -0.030 0.000 0.358 95 C C 1.009 175.976 174.990 -0.038 0.000 1.274 95 C CA 0.624 59.604 59.018 -0.063 0.000 1.935 95 C CB 0.004 27.703 27.740 -0.069 0.000 2.431 95 C HN 1.171 nan 8.230 nan 0.000 0.545 96 T N 4.471 119.006 114.554 -0.032 0.000 2.906 96 T HA 0.598 4.930 4.350 -0.030 0.000 0.295 96 T C -0.850 173.843 174.700 -0.012 0.000 1.075 96 T CA -0.778 61.309 62.100 -0.023 0.000 1.005 96 T CB 1.018 69.867 68.868 -0.031 0.000 1.136 96 T HN 0.623 nan 8.240 nan 0.000 0.498 97 L N 2.338 123.564 121.223 0.004 0.000 2.292 97 L HA 0.547 4.869 4.340 -0.030 0.000 0.284 97 L C -0.372 176.504 176.870 0.009 0.000 1.065 97 L CA -0.711 54.152 54.840 0.038 0.000 0.806 97 L CB 0.689 42.802 42.059 0.090 0.000 1.175 97 L HN 0.691 nan 8.230 nan 0.000 0.431 98 N N 3.050 121.762 118.700 0.019 0.000 2.249 98 N HA 0.727 5.449 4.740 -0.030 0.000 0.296 98 N C -1.089 174.444 175.510 0.038 0.000 1.051 98 N CA -0.491 52.507 53.050 -0.087 0.000 0.815 98 N CB 1.991 40.433 38.487 -0.075 0.000 1.487 98 N HN 0.371 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574