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 2aqs_1_A DATA FIRST_RESID 27 DATA SEQUENCE TIPKGASIEV KVQQLDPVNG NKDVGTVTIT ESNYGLVFTP DLQGLSEGLH DATA SEQUENCE GFHIHENPSc EPKEEEGELT AGLGAGGHWD PKGAKQHGYP WQDDAHLGDL DATA SEQUENCE PALTVLHDGT ATNPVLAPRL KHLDDVRGHS IMIHTGGDNH SDHPAPLGGG DATA SEQUENCE GPRMAcGVIK 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.703 174.700 0.005 0.000 1.109 27 T CA 0.000 62.103 62.100 0.005 0.000 1.349 27 T CB 0.000 68.871 68.868 0.005 0.000 0.612 28 I N 5.553 126.125 120.570 0.003 0.000 2.826 28 I HA 0.182 4.350 4.170 -0.003 0.000 0.295 28 I C -1.218 174.900 176.117 0.002 0.000 1.213 28 I CA -1.045 60.256 61.300 0.002 0.000 1.436 28 I CB 0.438 38.438 38.000 0.000 0.000 1.348 28 I HN 0.545 nan 8.210 nan 0.000 0.570 29 P HA 0.104 nan 4.420 nan 0.000 0.272 29 P C -0.926 176.374 177.300 0.001 0.000 1.240 29 P CA -0.496 62.605 63.100 0.002 0.000 0.791 29 P CB 0.665 32.366 31.700 0.001 0.000 0.978 30 K N 0.412 120.813 120.400 0.002 0.000 2.218 30 K HA 0.516 4.835 4.320 -0.003 0.000 0.276 30 K C 0.843 177.443 176.600 -0.001 0.000 1.022 30 K CA 0.441 56.728 56.287 0.002 0.000 0.946 30 K CB 0.164 32.666 32.500 0.004 0.000 1.000 30 K HN 0.978 nan 8.250 nan 0.000 0.468 31 G N 0.627 109.426 108.800 -0.002 0.000 2.707 31 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.686 31 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.686 31 G C -0.532 174.365 174.900 -0.006 0.000 1.315 31 G CA -0.532 44.566 45.100 -0.003 0.000 0.832 31 G HN 0.717 nan 8.290 nan 0.000 0.573 32 A N 0.083 122.899 122.820 -0.006 0.000 2.483 32 A HA 0.810 5.128 4.320 -0.003 0.000 0.238 32 A C 1.037 178.611 177.584 -0.018 0.000 1.070 32 A CA 1.531 53.563 52.037 -0.008 0.000 0.770 32 A CB 0.194 19.193 19.000 -0.002 0.000 1.008 32 A HN 2.582 nan 8.150 nan 0.000 0.497 33 S N 0.523 116.211 115.700 -0.020 0.000 2.588 33 S HA 0.726 5.195 4.470 -0.003 0.000 0.269 33 S C -1.018 173.565 174.600 -0.029 0.000 1.157 33 S CA -0.712 57.469 58.200 -0.032 0.000 0.824 33 S CB 0.863 64.047 63.200 -0.026 0.000 1.126 33 S HN 0.698 nan 8.310 nan 0.000 0.464 34 I N 1.132 121.678 120.570 -0.039 0.000 2.447 34 I HA 0.422 4.590 4.170 -0.003 0.000 0.287 34 I C -0.475 175.632 176.117 -0.017 0.000 1.023 34 I CA -0.299 60.984 61.300 -0.027 0.000 1.083 34 I CB 1.972 39.952 38.000 -0.033 0.000 1.245 34 I HN 0.830 nan 8.210 nan 0.000 0.434 35 E N 6.635 126.832 120.200 -0.004 0.000 2.081 35 E HA 0.415 4.764 4.350 -0.003 0.000 0.276 35 E C -1.391 175.220 176.600 0.017 0.000 0.950 35 E CA -0.561 55.844 56.400 0.009 0.000 0.776 35 E CB 1.297 31.001 29.700 0.006 0.000 1.094 35 E HN 0.365 nan 8.360 nan 0.000 0.402 36 V N 5.477 125.413 119.914 0.036 0.000 2.407 36 V HA 0.216 4.334 4.120 -0.003 0.000 0.278 36 V C 0.168 176.286 176.094 0.040 0.000 1.037 36 V CA -0.702 61.624 62.300 0.043 0.000 0.900 36 V CB 1.252 33.120 31.823 0.077 0.000 0.983 36 V HN 0.630 nan 8.190 nan 0.000 0.459 37 K N 3.488 123.901 120.400 0.023 0.000 2.276 37 K HA 0.521 4.839 4.320 -0.003 0.000 0.283 37 K C -0.826 175.783 176.600 0.015 0.000 1.044 37 K CA -0.329 55.967 56.287 0.014 0.000 0.944 37 K CB 1.508 34.010 32.500 0.003 0.000 1.012 37 K HN 0.454 nan 8.250 nan 0.000 0.472 38 V N 4.222 124.143 119.914 0.012 0.000 2.459 38 V HA 0.174 4.292 4.120 -0.003 0.000 0.295 38 V C -0.415 175.670 176.094 -0.015 0.000 1.029 38 V CA -0.926 61.378 62.300 0.005 0.000 0.874 38 V CB 1.618 33.450 31.823 0.014 0.000 0.985 38 V HN 0.672 nan 8.190 nan 0.000 0.438 39 Q N 3.572 123.357 119.800 -0.026 0.000 2.333 39 Q HA 0.384 4.722 4.340 -0.003 0.000 0.267 39 Q C -0.495 175.475 176.000 -0.050 0.000 1.012 39 Q CA -0.524 55.258 55.803 -0.035 0.000 0.824 39 Q CB 2.469 31.188 28.738 -0.032 0.000 1.290 39 Q HN 0.835 nan 8.270 nan 0.000 0.449 40 Q N 3.487 123.255 119.800 -0.052 0.000 2.297 40 Q HA 0.259 4.597 4.340 -0.003 0.000 0.267 40 Q C -1.058 174.908 176.000 -0.056 0.000 1.006 40 Q CA -0.114 55.651 55.803 -0.064 0.000 0.896 40 Q CB 0.505 29.207 28.738 -0.060 0.000 1.186 40 Q HN 0.574 nan 8.270 nan 0.000 0.392 41 L N 3.868 125.053 121.223 -0.063 0.000 2.305 41 L HA 0.398 4.736 4.340 -0.003 0.000 0.281 41 L C -0.208 176.637 176.870 -0.043 0.000 1.085 41 L CA -0.322 54.486 54.840 -0.054 0.000 0.813 41 L CB 0.987 43.006 42.059 -0.065 0.000 1.157 41 L HN 0.723 nan 8.230 nan 0.000 0.436 42 D N 4.057 124.436 120.400 -0.034 0.000 2.351 42 D HA 0.203 4.841 4.640 -0.003 0.000 0.235 42 D C -2.169 174.118 176.300 -0.022 0.000 1.331 42 D CA -1.239 52.745 54.000 -0.027 0.000 0.959 42 D CB 2.082 42.867 40.800 -0.024 0.000 1.432 42 D HN 0.094 nan 8.370 nan 0.000 0.544 43 P HA -0.122 nan 4.420 nan 0.000 0.217 43 P C 1.473 178.764 177.300 -0.014 0.000 1.148 43 P CA 0.682 63.772 63.100 -0.017 0.000 0.828 43 P CB 0.674 32.365 31.700 -0.015 0.000 0.783 44 V N -0.963 118.944 119.914 -0.013 0.000 2.426 44 V HA -0.071 4.048 4.120 -0.003 0.000 0.242 44 V C 1.377 177.464 176.094 -0.011 0.000 1.036 44 V CA 1.803 64.097 62.300 -0.010 0.000 1.044 44 V CB -1.106 30.712 31.823 -0.009 0.000 0.688 44 V HN 0.066 nan 8.190 nan 0.000 0.462 45 N N -0.009 118.683 118.700 -0.013 0.000 2.280 45 N HA 0.408 5.147 4.740 -0.003 0.000 0.192 45 N C 0.490 175.992 175.510 -0.014 0.000 1.109 45 N CA 0.680 53.722 53.050 -0.013 0.000 0.855 45 N CB 0.731 39.210 38.487 -0.013 0.000 0.974 45 N HN 0.544 nan 8.380 nan 0.000 0.482 46 G N 0.690 109.481 108.800 -0.016 0.000 2.777 46 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.686 46 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.686 46 G C -0.954 173.933 174.900 -0.021 0.000 1.177 46 G CA -1.007 44.083 45.100 -0.017 0.000 0.775 46 G HN 0.114 nan 8.290 nan 0.000 0.613 47 N N 0.474 119.160 118.700 -0.023 0.000 2.399 47 N HA 0.456 5.194 4.740 -0.003 0.000 0.250 47 N C 0.297 175.792 175.510 -0.025 0.000 1.272 47 N CA 0.190 53.223 53.050 -0.027 0.000 0.928 47 N CB 1.227 39.697 38.487 -0.029 0.000 1.158 47 N HN 0.810 nan 8.380 nan 0.000 0.463 48 K N 0.677 121.060 120.400 -0.029 0.000 2.507 48 K HA 0.097 4.415 4.320 -0.003 0.000 0.252 48 K C -1.382 175.202 176.600 -0.028 0.000 0.943 48 K CA -0.616 55.655 56.287 -0.026 0.000 0.808 48 K CB 1.370 33.854 32.500 -0.028 0.000 1.142 48 K HN 0.419 nan 8.250 nan 0.000 0.426 49 D N 3.944 124.331 120.400 -0.022 0.000 2.434 49 D HA 0.011 4.649 4.640 -0.003 0.000 0.252 49 D C 0.554 176.840 176.300 -0.023 0.000 1.185 49 D CA 0.133 54.121 54.000 -0.020 0.000 0.886 49 D CB 1.122 41.913 40.800 -0.015 0.000 1.148 49 D HN 0.392 nan 8.370 nan 0.000 0.483 50 V N 1.460 121.358 119.914 -0.026 0.000 3.176 50 V HA 0.601 4.719 4.120 -0.003 0.000 0.332 50 V C 0.821 176.900 176.094 -0.024 0.000 1.414 50 V CA 0.458 62.739 62.300 -0.030 0.000 1.133 50 V CB -0.075 31.721 31.823 -0.045 0.000 1.088 50 V HN 0.778 nan 8.190 nan 0.000 0.473 51 G N 0.763 109.554 108.800 -0.015 0.000 2.265 51 G HA2 0.333 4.292 3.960 -0.003 0.000 0.246 51 G HA3 0.333 4.292 3.960 -0.003 0.000 0.246 51 G C -0.298 174.604 174.900 0.004 0.000 1.299 51 G CA 0.344 45.440 45.100 -0.007 0.000 1.117 51 G HN 1.388 nan 8.290 nan 0.000 0.485 52 T N -3.316 111.245 114.554 0.013 0.000 2.841 52 T HA 0.768 5.116 4.350 -0.003 0.000 0.296 52 T C -1.295 173.437 174.700 0.053 0.000 1.166 52 T CA -0.341 61.778 62.100 0.031 0.000 1.007 52 T CB 2.110 70.994 68.868 0.026 0.000 1.253 52 T HN 1.578 nan 8.240 nan 0.000 0.511 53 V N 1.425 121.392 119.914 0.088 0.000 2.525 53 V HA 0.544 4.663 4.120 -0.003 0.000 0.299 53 V C -0.315 175.850 176.094 0.118 0.000 1.034 53 V CA -0.617 61.771 62.300 0.148 0.000 0.863 53 V CB 1.968 33.958 31.823 0.279 0.000 0.999 53 V HN 1.168 nan 8.190 nan 0.000 0.423 54 T N 6.589 121.193 114.554 0.084 0.000 2.767 54 T HA 0.641 4.990 4.350 -0.003 0.000 0.284 54 T C -0.174 174.506 174.700 -0.032 0.000 0.973 54 T CA -0.102 62.013 62.100 0.025 0.000 0.996 54 T CB 0.786 69.664 68.868 0.016 0.000 0.927 54 T HN 0.391 nan 8.240 nan 0.000 0.456 55 I N 3.941 124.443 120.570 -0.113 0.000 2.354 55 I HA 0.441 4.609 4.170 -0.003 0.000 0.292 55 I C 0.747 176.746 176.117 -0.197 0.000 0.989 55 I CA -0.670 60.450 61.300 -0.300 0.000 1.188 55 I CB 1.491 39.250 38.000 -0.402 0.000 1.342 55 I HN 0.668 nan 8.210 nan 0.000 0.457 56 T N 1.235 115.673 114.554 -0.193 0.000 2.907 56 T HA 0.531 4.880 4.350 -0.003 0.000 0.290 56 T C -0.617 174.024 174.700 -0.098 0.000 1.066 56 T CA -1.038 60.999 62.100 -0.104 0.000 1.012 56 T CB 1.933 70.770 68.868 -0.052 0.000 1.184 56 T HN 0.483 nan 8.240 nan 0.000 0.522 57 E N 1.368 121.534 120.200 -0.056 0.000 2.114 57 E HA 0.499 4.848 4.350 -0.003 0.000 0.266 57 E C -0.182 176.401 176.600 -0.028 0.000 0.896 57 E CA -0.737 55.635 56.400 -0.048 0.000 0.750 57 E CB 1.472 31.143 29.700 -0.048 0.000 1.121 57 E HN 0.754 nan 8.360 nan 0.000 0.413 58 S N 2.453 118.149 115.700 -0.007 0.000 2.738 58 S HA 0.264 4.732 4.470 -0.003 0.000 0.284 58 S C 0.764 175.335 174.600 -0.048 0.000 1.146 58 S CA -0.811 57.399 58.200 0.016 0.000 0.997 58 S CB 0.963 64.222 63.200 0.098 0.000 1.081 58 S HN 0.381 nan 8.310 nan 0.000 0.553 59 N N -0.309 118.325 118.700 -0.111 0.000 2.571 59 N HA 0.060 4.799 4.740 -0.003 0.000 0.189 59 N C -0.306 174.827 175.510 -0.628 0.000 1.154 59 N CA 0.715 53.547 53.050 -0.363 0.000 0.907 59 N CB -0.374 37.831 38.487 -0.470 0.000 0.977 59 N HN 0.666 nan 8.380 nan 0.000 0.449 60 Y N -0.836 119.468 120.300 0.008 0.000 2.588 60 Y HA 0.439 4.988 4.550 -0.001 0.000 0.247 60 Y C 1.332 177.254 175.900 0.037 0.000 1.157 60 Y CA -0.169 57.944 58.100 0.021 0.000 1.215 60 Y CB 0.800 39.278 38.460 0.029 0.000 1.245 60 Y HN -0.057 nan 8.280 nan 0.000 0.534 61 G N -0.164 108.691 108.800 0.091 0.000 2.353 61 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.424 61 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.424 61 G C -1.441 173.511 174.900 0.086 0.000 1.320 61 G CA -1.298 43.857 45.100 0.092 0.000 0.995 61 G HN -0.003 nan 8.290 nan 0.000 0.580 62 L N -0.040 121.244 121.223 0.101 0.000 2.416 62 L HA 0.490 4.828 4.340 -0.003 0.000 0.272 62 L C 0.471 177.389 176.870 0.080 0.000 1.161 62 L CA -0.680 54.172 54.840 0.020 0.000 0.845 62 L CB 1.068 43.102 42.059 -0.041 0.000 1.119 62 L HN 0.367 nan 8.230 nan 0.000 0.464 63 V N 3.491 123.378 119.914 -0.045 0.000 2.417 63 V HA 0.346 4.465 4.120 -0.003 0.000 0.291 63 V C -0.438 175.611 176.094 -0.074 0.000 1.024 63 V CA -0.391 61.954 62.300 0.075 0.000 0.861 63 V CB 1.482 33.349 31.823 0.074 0.000 0.985 63 V HN 0.339 nan 8.190 nan 0.000 0.436 64 F N 2.186 122.234 119.950 0.163 0.000 2.361 64 F HA 0.477 5.001 4.527 -0.004 0.000 0.364 64 F C 0.751 176.647 175.800 0.160 0.000 1.117 64 F CA -0.473 57.649 58.000 0.203 0.000 1.071 64 F CB 1.565 40.789 39.000 0.374 0.000 1.188 64 F HN 0.320 nan 8.300 nan 0.000 0.464 65 T N 5.875 120.554 114.554 0.208 0.000 2.770 65 T HA 0.338 4.686 4.350 -0.003 0.000 0.297 65 T C -2.550 172.214 174.700 0.108 0.000 0.997 65 T CA -1.414 60.765 62.100 0.132 0.000 0.949 65 T CB 1.124 70.037 68.868 0.075 0.000 0.941 65 T HN 0.225 nan 8.240 nan 0.000 0.457 66 P HA 0.456 nan 4.420 nan 0.000 0.279 66 P C -0.905 176.404 177.300 0.015 0.000 1.252 66 P CA -0.422 62.694 63.100 0.027 0.000 0.811 66 P CB 1.133 32.802 31.700 -0.052 0.000 1.035 67 D N 1.527 121.932 120.400 0.008 0.000 2.668 67 D HA 0.340 4.978 4.640 -0.003 0.000 0.247 67 D C -1.096 175.200 176.300 -0.007 0.000 1.268 67 D CA -0.110 53.892 54.000 0.003 0.000 0.842 67 D CB -0.481 40.325 40.800 0.010 0.000 1.399 67 D HN 0.174 nan 8.370 nan 0.000 0.530 68 L N 1.413 122.624 121.223 -0.020 0.000 2.319 68 L HA 0.667 5.005 4.340 -0.003 0.000 0.267 68 L C 0.040 176.892 176.870 -0.030 0.000 1.011 68 L CA -0.851 53.971 54.840 -0.031 0.000 0.818 68 L CB 2.018 44.044 42.059 -0.054 0.000 1.316 68 L HN 0.206 nan 8.230 nan 0.000 0.432 69 Q N -0.159 119.621 119.800 -0.033 0.000 2.462 69 Q HA 0.592 4.930 4.340 -0.003 0.000 0.285 69 Q C 0.116 176.093 176.000 -0.038 0.000 1.035 69 Q CA -0.555 55.230 55.803 -0.030 0.000 0.799 69 Q CB 2.083 30.808 28.738 -0.021 0.000 1.452 69 Q HN 0.775 nan 8.270 nan 0.000 0.404 70 G N 0.585 109.362 108.800 -0.038 0.000 2.160 70 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.251 70 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.251 70 G C -0.389 174.478 174.900 -0.055 0.000 1.008 70 G CA 0.495 45.570 45.100 -0.043 0.000 0.724 70 G HN 0.400 nan 8.290 nan 0.000 0.514 71 L N 0.110 121.295 121.223 -0.063 0.000 2.332 71 L HA 0.625 4.963 4.340 -0.003 0.000 0.269 71 L C 0.892 177.730 176.870 -0.053 0.000 1.016 71 L CA -1.042 53.745 54.840 -0.087 0.000 0.809 71 L CB 1.652 43.627 42.059 -0.140 0.000 1.280 71 L HN 0.097 nan 8.230 nan 0.000 0.447 72 S N 0.510 116.184 115.700 -0.043 0.000 2.533 72 S HA 0.069 4.537 4.470 -0.003 0.000 0.282 72 S C -0.155 174.549 174.600 0.173 0.000 1.304 72 S CA -0.534 57.697 58.200 0.051 0.000 1.063 72 S CB 0.330 63.587 63.200 0.095 0.000 0.881 72 S HN 0.595 nan 8.310 nan 0.000 0.493 73 E N 2.088 122.342 120.200 0.090 0.000 2.436 73 E HA 0.444 4.792 4.350 -0.003 0.000 0.262 73 E C 0.598 177.259 176.600 0.101 0.000 1.063 73 E CA -0.294 56.164 56.400 0.095 0.000 0.944 73 E CB 0.197 29.926 29.700 0.048 0.000 0.950 73 E HN 0.810 nan 8.360 nan 0.000 0.444 74 G N 0.865 109.690 108.800 0.042 0.000 2.384 74 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.668 74 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.668 74 G C -1.008 173.766 174.900 -0.211 0.000 1.280 74 G CA -0.601 44.439 45.100 -0.100 0.000 0.992 74 G HN 0.551 nan 8.290 nan 0.000 0.512 75 L N 1.463 122.526 121.223 -0.266 0.000 2.326 75 L HA 0.538 4.877 4.340 -0.003 0.000 0.278 75 L C 0.138 176.753 176.870 -0.426 0.000 1.092 75 L CA -0.699 54.016 54.840 -0.208 0.000 0.810 75 L CB 1.003 43.009 42.059 -0.088 0.000 1.153 75 L HN 0.561 nan 8.230 nan 0.000 0.439 76 H N 2.098 121.165 119.070 -0.006 0.000 2.589 76 H HA 0.238 4.793 4.556 -0.003 0.000 0.351 76 H C 0.070 175.406 175.328 0.012 0.000 1.074 76 H CA -0.735 55.317 56.048 0.005 0.000 1.203 76 H CB 1.954 31.708 29.762 -0.014 0.000 1.558 76 H HN 0.741 nan 8.280 nan 0.000 0.522 77 G N 1.788 110.669 108.800 0.135 0.000 2.321 77 G HA2 0.121 4.080 3.960 -0.003 0.000 0.237 77 G HA3 0.121 4.080 3.960 -0.003 0.000 0.237 77 G C -0.904 173.965 174.900 -0.053 0.000 1.282 77 G CA 0.216 45.314 45.100 -0.003 0.000 0.886 77 G HN 0.368 nan 8.290 nan 0.000 0.528 78 F N 3.027 122.640 119.950 -0.561 0.000 2.612 78 F HA 0.524 5.051 4.527 -0.001 0.000 0.332 78 F C -0.511 174.963 175.800 -0.545 0.000 1.167 78 F CA -1.209 56.536 58.000 -0.425 0.000 0.970 78 F CB 1.150 40.040 39.000 -0.184 0.000 1.234 78 F HN 0.666 nan 8.300 nan 0.000 0.453 79 H N 4.919 123.904 119.070 -0.142 0.000 2.980 79 H HA 0.591 5.146 4.556 -0.002 0.000 0.367 79 H C -0.995 174.220 175.328 -0.189 0.000 1.206 79 H CA -1.210 54.679 56.048 -0.264 0.000 1.126 79 H CB 1.763 31.299 29.762 -0.377 0.000 1.838 79 H HN 0.239 nan 8.280 nan 0.000 0.552 80 I N 2.462 123.006 120.570 -0.042 0.000 2.395 80 I HA 0.133 4.301 4.170 -0.003 0.000 0.289 80 I C 0.364 176.544 176.117 0.105 0.000 1.023 80 I CA 0.127 61.435 61.300 0.015 0.000 1.350 80 I CB 0.202 38.217 38.000 0.025 0.000 1.409 80 I HN 0.607 nan 8.210 nan 0.000 0.507 81 H N 4.667 123.739 119.070 0.004 0.000 2.567 81 H HA 0.179 4.734 4.556 -0.003 0.000 0.345 81 H C 0.730 176.094 175.328 0.060 0.000 1.169 81 H CA -0.521 55.569 56.048 0.070 0.000 1.227 81 H CB 2.106 31.912 29.762 0.073 0.000 1.607 81 H HN 0.568 nan 8.280 nan 0.000 0.534 82 E N 1.599 121.927 120.200 0.213 0.000 2.049 82 E HA -0.161 4.187 4.350 -0.003 0.000 0.198 82 E C -0.203 176.551 176.600 0.256 0.000 1.007 82 E CA 0.945 57.496 56.400 0.251 0.000 0.809 82 E CB 0.006 29.849 29.700 0.239 0.000 0.749 82 E HN 0.405 nan 8.360 nan 0.000 0.450 83 N N 2.026 120.824 118.700 0.164 0.000 2.498 83 N HA 0.143 4.881 4.740 -0.003 0.000 0.287 83 N C -2.276 173.255 175.510 0.035 0.000 1.097 83 N CA -1.941 51.160 53.050 0.085 0.000 0.973 83 N CB 1.001 39.526 38.487 0.064 0.000 1.153 83 N HN 0.071 nan 8.380 nan 0.000 0.472 84 P HA 0.075 nan 4.420 nan 0.000 0.220 84 P C -0.700 176.582 177.300 -0.031 0.000 1.806 84 P CA 0.139 63.207 63.100 -0.054 0.000 0.976 84 P CB -0.001 31.636 31.700 -0.106 0.000 1.952 85 S N 0.075 115.766 115.700 -0.014 0.000 2.537 85 S HA 0.388 4.857 4.470 -0.003 0.000 0.270 85 S C -0.029 174.557 174.600 -0.023 0.000 1.142 85 S CA -0.407 57.783 58.200 -0.016 0.000 0.870 85 S CB 0.875 64.070 63.200 -0.009 0.000 1.112 85 S HN 0.210 nan 8.310 nan 0.000 0.466 86 c N 2.651 121.232 118.600 -0.031 0.000 3.255 86 c HA 0.399 4.968 4.570 -0.003 0.000 0.282 86 c C 0.579 174.644 174.090 -0.041 0.000 1.441 86 c CA -0.423 55.878 56.329 -0.047 0.000 1.785 86 c CB -1.432 41.049 42.510 -0.049 0.000 2.583 86 c HN 0.818 nan 8.230 nan 0.000 0.615 87 E N 3.207 123.391 120.200 -0.028 0.000 2.404 87 E HA 0.151 4.499 4.350 -0.003 0.000 0.261 87 E C -2.151 174.436 176.600 -0.022 0.000 1.074 87 E CA -0.840 55.546 56.400 -0.022 0.000 0.917 87 E CB 0.573 30.264 29.700 -0.015 0.000 0.965 87 E HN 0.312 nan 8.360 nan 0.000 0.433 88 P HA 0.201 nan 4.420 nan 0.000 0.278 88 P C -1.091 176.204 177.300 -0.008 0.000 1.258 88 P CA -0.377 62.714 63.100 -0.016 0.000 0.811 88 P CB 1.128 32.818 31.700 -0.017 0.000 1.063 89 K N 0.505 120.903 120.400 -0.004 0.000 2.498 89 K HA 0.264 4.583 4.320 -0.003 0.000 0.254 89 K C -0.486 176.115 176.600 0.002 0.000 0.933 89 K CA -0.771 55.517 56.287 0.000 0.000 0.806 89 K CB 1.827 34.330 32.500 0.005 0.000 1.301 89 K HN 0.369 nan 8.250 nan 0.000 0.432 90 E N 2.414 122.615 120.200 0.002 0.000 2.366 90 E HA -0.021 4.327 4.350 -0.003 0.000 0.266 90 E C -0.695 175.908 176.600 0.004 0.000 1.015 90 E CA 0.629 57.030 56.400 0.002 0.000 0.906 90 E CB 0.767 30.468 29.700 0.001 0.000 0.979 90 E HN 0.363 nan 8.360 nan 0.000 0.443 91 E N 2.986 123.189 120.200 0.004 0.000 2.325 91 E HA 0.071 4.419 4.350 -0.003 0.000 0.248 91 E C -0.875 175.727 176.600 0.005 0.000 0.912 91 E CA -0.250 56.154 56.400 0.006 0.000 0.782 91 E CB 0.507 30.212 29.700 0.009 0.000 1.264 91 E HN 0.496 nan 8.360 nan 0.000 0.417 92 E N 1.686 121.888 120.200 0.004 0.000 2.320 92 E HA -0.276 4.072 4.350 -0.003 0.000 0.234 92 E C 0.523 177.125 176.600 0.002 0.000 1.183 92 E CA 0.602 57.004 56.400 0.003 0.000 0.713 92 E CB -1.245 28.456 29.700 0.003 0.000 1.226 92 E HN 1.051 nan 8.360 nan 0.000 0.382 93 G N -0.050 108.751 108.800 0.002 0.000 2.148 93 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.254 93 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.254 93 G C -0.155 174.746 174.900 0.001 0.000 0.981 93 G CA 0.626 45.727 45.100 0.001 0.000 0.670 93 G HN 0.280 nan 8.290 nan 0.000 0.528 94 E N -0.530 119.671 120.200 0.002 0.000 2.224 94 E HA 0.431 4.780 4.350 -0.003 0.000 0.265 94 E C -0.567 176.033 176.600 0.001 0.000 0.878 94 E CA -1.109 55.292 56.400 0.002 0.000 0.759 94 E CB 2.079 31.781 29.700 0.003 0.000 1.164 94 E HN 0.191 nan 8.360 nan 0.000 0.414 95 L N 3.015 124.238 121.223 -0.001 0.000 2.485 95 L HA 0.141 4.479 4.340 -0.003 0.000 0.279 95 L C -0.489 176.379 176.870 -0.003 0.000 1.124 95 L CA 0.562 55.401 54.840 -0.002 0.000 0.888 95 L CB 0.024 42.080 42.059 -0.004 0.000 1.217 95 L HN 0.307 nan 8.230 nan 0.000 0.464 96 T N 5.397 119.950 114.554 -0.002 0.000 2.767 96 T HA 0.645 4.993 4.350 -0.003 0.000 0.284 96 T C 0.259 174.954 174.700 -0.009 0.000 0.973 96 T CA -0.238 61.861 62.100 -0.002 0.000 0.996 96 T CB 1.160 70.031 68.868 0.005 0.000 0.927 96 T HN 0.851 nan 8.240 nan 0.000 0.456 97 A N 2.260 125.070 122.820 -0.016 0.000 2.540 97 A HA 0.502 4.820 4.320 -0.003 0.000 0.239 97 A C 1.651 179.208 177.584 -0.045 0.000 1.061 97 A CA 0.336 52.355 52.037 -0.031 0.000 0.758 97 A CB -0.809 18.168 19.000 -0.039 0.000 0.991 97 A HN 1.650 nan 8.150 nan 0.000 0.502 98 G N 1.201 109.968 108.800 -0.055 0.000 2.186 98 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.266 98 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.266 98 G C 0.744 175.612 174.900 -0.054 0.000 0.982 98 G CA 0.736 45.791 45.100 -0.077 0.000 0.670 98 G HN 0.839 nan 8.290 nan 0.000 0.533 99 L N 0.186 121.397 121.223 -0.019 0.000 2.353 99 L HA 0.021 4.360 4.340 -0.003 0.000 0.220 99 L C 2.943 179.825 176.870 0.020 0.000 1.133 99 L CA 1.230 56.077 54.840 0.011 0.000 0.798 99 L CB -0.636 41.433 42.059 0.017 0.000 0.922 99 L HN 0.367 nan 8.230 nan 0.000 0.445 100 G N -0.220 108.583 108.800 0.005 0.000 2.498 100 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 100 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 100 G C 1.689 176.604 174.900 0.026 0.000 1.119 100 G CA 0.683 45.790 45.100 0.012 0.000 0.766 100 G HN 0.469 nan 8.290 nan 0.000 0.552 101 A N -0.228 122.605 122.820 0.022 0.000 2.119 101 A HA 0.472 4.791 4.320 -0.003 0.000 0.217 101 A C 1.788 179.461 177.584 0.149 0.000 1.153 101 A CA 1.500 53.570 52.037 0.055 0.000 0.692 101 A CB -0.589 18.395 19.000 -0.026 0.000 0.799 101 A HN 1.742 nan 8.150 nan 0.000 0.458 102 G N -2.158 106.727 108.800 0.142 0.000 2.642 102 G HA2 0.224 4.183 3.960 -0.003 0.000 0.231 102 G HA3 0.224 4.183 3.960 -0.003 0.000 0.231 102 G C 0.504 175.560 174.900 0.260 0.000 1.338 102 G CA -0.262 44.932 45.100 0.157 0.000 0.883 102 G HN 1.391 nan 8.290 nan 0.000 0.570 103 G N -1.990 106.894 108.800 0.141 0.000 2.525 103 G HA2 0.583 4.541 3.960 -0.003 0.000 0.287 103 G HA3 0.583 4.541 3.960 -0.003 0.000 0.287 103 G C 0.082 174.893 174.900 -0.149 0.000 1.350 103 G CA -0.094 45.032 45.100 0.044 0.000 1.039 103 G HN 0.888 nan 8.290 nan 0.000 0.513 104 H N -1.120 117.595 119.070 -0.591 0.000 2.928 104 H HA -0.017 4.537 4.556 -0.003 0.000 0.338 104 H C -0.439 174.666 175.328 -0.371 0.000 1.047 104 H CA -0.566 55.057 56.048 -0.709 0.000 1.435 104 H CB 0.908 30.188 29.762 -0.803 0.000 1.428 104 H HN 0.442 nan 8.280 nan 0.000 0.590 105 W N 4.632 125.762 121.300 -0.282 0.000 2.489 105 W HA -0.019 4.639 4.660 -0.004 0.000 0.327 105 W C -0.228 176.192 176.519 -0.164 0.000 1.436 105 W CA -0.335 56.882 57.345 -0.214 0.000 1.315 105 W CB -0.083 29.217 29.460 -0.266 0.000 1.373 105 W HN 0.571 nan 8.180 nan 0.000 0.557 106 D N 8.040 128.240 120.400 -0.333 0.000 2.772 106 D HA 0.216 4.854 4.640 -0.003 0.000 0.326 106 D C -1.154 174.927 176.300 -0.366 0.000 1.207 106 D CA -1.271 52.536 54.000 -0.322 0.000 0.777 106 D CB 0.780 41.507 40.800 -0.121 0.000 1.169 106 D HN 0.153 nan 8.370 nan 0.000 0.506 107 P HA -0.144 nan 4.420 nan 0.000 0.218 107 P C 0.751 177.908 177.300 -0.239 0.000 1.148 107 P CA 0.751 63.607 63.100 -0.407 0.000 0.822 107 P CB 0.368 31.724 31.700 -0.573 0.000 0.784 108 K N -0.630 119.615 120.400 -0.259 0.000 2.458 108 K HA 0.200 4.519 4.320 -0.003 0.000 0.194 108 K C 0.887 177.427 176.600 -0.100 0.000 1.024 108 K CA 0.434 56.631 56.287 -0.150 0.000 1.108 108 K CB -0.369 32.043 32.500 -0.146 0.000 0.846 108 K HN 0.143 nan 8.250 nan 0.000 0.518 109 G N 1.698 110.442 108.800 -0.094 0.000 2.338 109 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.296 109 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.296 109 G C 0.751 175.629 174.900 -0.037 0.000 1.040 109 G CA 0.395 45.465 45.100 -0.050 0.000 1.004 109 G HN 0.404 nan 8.290 nan 0.000 0.509 110 A N 0.022 122.820 122.820 -0.035 0.000 2.014 110 A HA 0.331 4.650 4.320 -0.003 0.000 0.218 110 A C 1.834 179.391 177.584 -0.046 0.000 1.163 110 A CA 1.823 53.828 52.037 -0.054 0.000 0.652 110 A CB -0.242 18.701 19.000 -0.096 0.000 0.808 110 A HN 1.270 nan 8.150 nan 0.000 0.449 111 K N -0.999 119.412 120.400 0.019 0.000 3.016 111 K HA -0.224 4.095 4.320 -0.003 0.000 0.262 111 K C -0.313 176.274 176.600 -0.023 0.000 1.043 111 K CA 1.239 57.548 56.287 0.037 0.000 0.761 111 K CB -1.739 30.762 32.500 0.003 0.000 1.230 111 K HN 0.984 nan 8.250 nan 0.000 0.485 112 Q N -1.447 118.232 119.800 -0.202 0.000 2.479 112 Q HA 0.340 4.678 4.340 -0.003 0.000 0.276 112 Q C -1.212 174.281 176.000 -0.845 0.000 0.989 112 Q CA -1.212 54.387 55.803 -0.341 0.000 0.864 112 Q CB 1.098 29.716 28.738 -0.199 0.000 1.444 112 Q HN 0.240 nan 8.270 nan 0.000 0.388 113 H N 0.327 118.978 119.070 -0.698 0.000 2.548 113 H HA 0.764 5.318 4.556 -0.003 0.000 0.331 113 H C -0.259 174.845 175.328 -0.375 0.000 1.093 113 H CA 1.353 57.048 56.048 -0.588 0.000 1.367 113 H CB 1.400 31.001 29.762 -0.269 0.000 1.455 113 H HN 0.898 nan 8.280 nan 0.000 0.519 114 G N 2.618 110.885 108.800 -0.889 0.000 2.772 114 G HA2 0.186 4.144 3.960 -0.003 0.000 0.284 114 G HA3 0.186 4.144 3.960 -0.003 0.000 0.284 114 G C -1.538 172.929 174.900 -0.720 0.000 1.217 114 G CA -0.759 43.938 45.100 -0.672 0.000 0.831 114 G HN 0.485 nan 8.290 nan 0.000 0.523 115 Y N 0.453 120.412 120.300 -0.568 0.000 2.300 115 Y HA 0.361 4.909 4.550 -0.003 0.000 0.328 115 Y C -1.228 174.068 175.900 -1.007 0.000 1.270 115 Y CA -1.496 55.937 58.100 -1.111 0.000 1.352 115 Y CB 1.286 38.880 38.460 -1.443 0.000 1.286 115 Y HN 0.190 nan 8.280 nan 0.000 0.536 116 P HA -0.129 nan 4.420 nan 0.000 0.221 116 P C 0.070 177.248 177.300 -0.204 0.000 1.150 116 P CA 1.540 64.366 63.100 -0.457 0.000 0.800 116 P CB -0.018 31.504 31.700 -0.297 0.000 0.787 117 W N -0.827 120.469 121.300 -0.006 0.000 3.223 117 W HA 0.390 5.049 4.660 -0.002 0.000 0.389 117 W C 0.122 176.637 176.519 -0.007 0.000 1.118 117 W CA -0.570 56.767 57.345 -0.013 0.000 1.902 117 W CB -1.112 28.317 29.460 -0.051 0.000 1.094 117 W HN -0.110 nan 8.180 nan 0.000 0.666 118 Q N 1.830 121.588 119.800 -0.070 0.000 2.340 118 Q HA 0.096 4.434 4.340 -0.003 0.000 0.259 118 Q C 0.639 176.621 176.000 -0.030 0.000 0.964 118 Q CA -0.292 55.504 55.803 -0.011 0.000 0.900 118 Q CB 1.205 29.920 28.738 -0.037 0.000 1.228 118 Q HN 0.036 nan 8.270 nan 0.000 0.449 119 D N 2.628 123.030 120.400 0.003 0.000 2.219 119 D HA -0.131 4.507 4.640 -0.003 0.000 0.205 119 D C 0.150 176.423 176.300 -0.045 0.000 0.970 119 D CA 1.112 55.104 54.000 -0.015 0.000 0.851 119 D CB 0.314 41.117 40.800 0.004 0.000 0.943 119 D HN 0.675 nan 8.370 nan 0.000 0.488 120 D N -0.050 120.320 120.400 -0.050 0.000 2.889 120 D HA 0.333 4.972 4.640 -0.003 0.000 0.243 120 D C -0.218 176.008 176.300 -0.124 0.000 1.270 120 D CA -0.432 53.525 54.000 -0.071 0.000 0.838 120 D CB -0.052 40.719 40.800 -0.048 0.000 1.040 120 D HN -0.045 nan 8.370 nan 0.000 0.480 121 A N 0.001 122.727 122.820 -0.156 0.000 2.423 121 A HA 0.526 4.845 4.320 -0.003 0.000 0.304 121 A C -0.650 176.815 177.584 -0.198 0.000 1.104 121 A CA -0.937 50.942 52.037 -0.263 0.000 0.757 121 A CB 0.532 19.357 19.000 -0.292 0.000 1.313 121 A HN 0.379 nan 8.150 nan 0.000 0.423 122 H N 0.454 119.447 119.070 -0.130 0.000 3.140 122 H HA -0.012 4.543 4.556 -0.003 0.000 0.316 122 H C 1.032 176.270 175.328 -0.151 0.000 0.986 122 H CA 0.058 56.032 56.048 -0.123 0.000 1.397 122 H CB 0.487 30.236 29.762 -0.021 0.000 1.377 122 H HN 0.550 nan 8.280 nan 0.000 0.585 123 L N 3.537 124.690 121.223 -0.117 0.000 2.265 123 L HA -0.017 4.321 4.340 -0.003 0.000 0.215 123 L C 2.178 179.041 176.870 -0.011 0.000 1.117 123 L CA 1.752 56.488 54.840 -0.173 0.000 0.782 123 L CB -0.460 41.315 42.059 -0.474 0.000 0.914 123 L HN 0.823 nan 8.230 nan 0.000 0.441 124 G N -1.669 107.172 108.800 0.070 0.000 2.985 124 G HA2 -0.070 3.889 3.960 -0.003 0.000 0.209 124 G HA3 -0.070 3.889 3.960 -0.003 0.000 0.209 124 G C -0.022 174.914 174.900 0.061 0.000 1.165 124 G CA -0.201 45.003 45.100 0.175 0.000 0.776 124 G HN 0.302 nan 8.290 nan 0.000 0.541 125 D N 1.252 121.688 120.400 0.060 0.000 2.344 125 D HA 0.297 4.936 4.640 -0.003 0.000 0.253 125 D C 0.617 176.929 176.300 0.020 0.000 1.255 125 D CA 0.250 54.297 54.000 0.080 0.000 0.894 125 D CB 1.231 41.999 40.800 -0.054 0.000 1.067 125 D HN 0.134 nan 8.370 nan 0.000 0.492 126 L N 3.050 124.286 121.223 0.022 0.000 2.365 126 L HA 0.496 4.834 4.340 -0.003 0.000 0.267 126 L C -2.102 174.859 176.870 0.151 0.000 1.033 126 L CA -2.218 52.590 54.840 -0.054 0.000 0.802 126 L CB 0.667 42.472 42.059 -0.423 0.000 1.267 126 L HN 0.014 nan 8.230 nan 0.000 0.457 127 P HA 0.097 nan 4.420 nan 0.000 0.272 127 P C -0.844 176.652 177.300 0.328 0.000 1.223 127 P CA -0.267 63.008 63.100 0.292 0.000 0.784 127 P CB 0.633 32.509 31.700 0.294 0.000 0.923 128 A N 2.421 125.419 122.820 0.297 0.000 2.483 128 A HA 0.262 4.581 4.320 -0.003 0.000 0.238 128 A C -0.167 177.476 177.584 0.098 0.000 1.070 128 A CA 0.012 52.156 52.037 0.178 0.000 0.770 128 A CB -0.520 18.550 19.000 0.117 0.000 1.008 128 A HN 0.594 nan 8.150 nan 0.000 0.497 129 L N 1.585 122.799 121.223 -0.015 0.000 2.334 129 L HA 0.562 4.901 4.340 -0.003 0.000 0.277 129 L C 0.160 177.018 176.870 -0.020 0.000 1.075 129 L CA 0.492 55.243 54.840 -0.148 0.000 0.804 129 L CB 1.593 43.397 42.059 -0.425 0.000 1.174 129 L HN 0.631 nan 8.230 nan 0.000 0.438 130 T N 4.274 118.819 114.554 -0.015 0.000 2.770 130 T HA 0.532 4.880 4.350 -0.003 0.000 0.283 130 T C -0.708 174.013 174.700 0.036 0.000 0.988 130 T CA -0.360 61.755 62.100 0.025 0.000 0.957 130 T CB 1.191 70.075 68.868 0.026 0.000 0.930 130 T HN 0.361 nan 8.240 nan 0.000 0.443 131 V N 5.443 125.409 119.914 0.086 0.000 2.384 131 V HA 0.394 4.512 4.120 -0.003 0.000 0.287 131 V C 0.405 176.539 176.094 0.068 0.000 1.020 131 V CA -0.859 61.487 62.300 0.077 0.000 0.850 131 V CB 1.147 33.050 31.823 0.132 0.000 0.987 131 V HN 0.766 nan 8.190 nan 0.000 0.436 132 L N 2.654 123.908 121.223 0.051 0.000 2.475 132 L HA 0.225 4.564 4.340 -0.003 0.000 0.250 132 L C 1.880 178.803 176.870 0.089 0.000 1.224 132 L CA -0.293 54.589 54.840 0.070 0.000 0.821 132 L CB 0.054 42.150 42.059 0.060 0.000 1.141 132 L HN 0.736 nan 8.230 nan 0.000 0.494 133 H N 0.749 119.828 119.070 0.016 0.000 2.387 133 H HA -0.191 4.365 4.556 0.000 0.000 0.299 133 H C 1.460 176.796 175.328 0.013 0.000 1.099 133 H CA 2.112 58.169 56.048 0.015 0.000 1.315 133 H CB 0.043 29.812 29.762 0.011 0.000 1.380 133 H HN 0.725 nan 8.280 nan 0.000 0.513 134 D N -1.099 119.327 120.400 0.043 0.000 2.352 134 D HA 0.056 4.694 4.640 -0.003 0.000 0.232 134 D C 1.602 177.881 176.300 -0.035 0.000 1.055 134 D CA 0.771 54.764 54.000 -0.012 0.000 0.891 134 D CB -0.701 40.117 40.800 0.030 0.000 0.897 134 D HN 0.549 nan 8.370 nan 0.000 0.529 135 G N 0.017 108.796 108.800 -0.036 0.000 2.159 135 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.256 135 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.256 135 G C 0.461 175.348 174.900 -0.021 0.000 0.977 135 G CA 0.707 45.787 45.100 -0.033 0.000 0.652 135 G HN 0.829 nan 8.290 nan 0.000 0.531 136 T N -2.134 112.415 114.554 -0.007 0.000 2.934 136 T HA 0.864 5.212 4.350 -0.003 0.000 0.283 136 T C -0.111 174.586 174.700 -0.006 0.000 1.005 136 T CA 0.297 62.392 62.100 -0.009 0.000 1.041 136 T CB 2.409 71.277 68.868 -0.001 0.000 1.042 136 T HN 1.847 nan 8.240 nan 0.000 0.505 137 A N 1.309 124.119 122.820 -0.017 0.000 2.414 137 A HA 0.664 4.982 4.320 -0.003 0.000 0.286 137 A C 0.548 178.120 177.584 -0.019 0.000 1.073 137 A CA -0.346 51.677 52.037 -0.023 0.000 0.727 137 A CB 1.054 20.020 19.000 -0.056 0.000 1.215 137 A HN 1.249 nan 8.150 nan 0.000 0.430 138 T N -1.705 112.846 114.554 -0.005 0.000 3.130 138 T HA 0.185 4.534 4.350 -0.003 0.000 0.288 138 T C 0.246 174.957 174.700 0.018 0.000 0.936 138 T CA 0.007 62.111 62.100 0.007 0.000 0.897 138 T CB -0.458 68.417 68.868 0.011 0.000 1.178 138 T HN 0.586 nan 8.240 nan 0.000 0.543 139 N N 3.906 122.616 118.700 0.015 0.000 2.420 139 N HA 0.189 4.927 4.740 -0.003 0.000 0.262 139 N C -2.506 173.033 175.510 0.048 0.000 1.144 139 N CA -1.106 51.962 53.050 0.031 0.000 0.952 139 N CB 1.203 39.708 38.487 0.030 0.000 1.081 139 N HN 0.244 nan 8.380 nan 0.000 0.480 140 P HA 0.098 nan 4.420 nan 0.000 0.276 140 P C -0.679 176.713 177.300 0.153 0.000 1.244 140 P CA -0.329 62.844 63.100 0.120 0.000 0.801 140 P CB 1.341 33.107 31.700 0.110 0.000 1.006 141 V N -0.248 119.808 119.914 0.238 0.000 2.962 141 V HA 0.633 4.752 4.120 -0.003 0.000 0.313 141 V C -0.810 175.489 176.094 0.343 0.000 1.099 141 V CA -1.246 61.214 62.300 0.266 0.000 0.971 141 V CB 1.763 33.751 31.823 0.276 0.000 1.028 141 V HN 0.425 nan 8.190 nan 0.000 0.430 142 L N 3.296 124.696 121.223 0.294 0.000 2.317 142 L HA 0.938 5.277 4.340 -0.003 0.000 0.281 142 L C 0.278 177.336 176.870 0.313 0.000 1.024 142 L CA -0.218 54.803 54.840 0.303 0.000 0.810 142 L CB 1.499 43.693 42.059 0.225 0.000 1.240 142 L HN 1.138 nan 8.230 nan 0.000 0.427 143 A N 6.817 129.843 122.820 0.343 0.000 2.511 143 A HA 0.556 4.874 4.320 -0.003 0.000 0.340 143 A C -1.868 175.859 177.584 0.239 0.000 1.396 143 A CA -1.176 51.028 52.037 0.278 0.000 0.887 143 A CB -0.031 19.170 19.000 0.336 0.000 1.145 143 A HN 0.710 nan 8.150 nan 0.000 0.497 144 P HA -0.187 nan 4.420 nan 0.000 0.221 144 P C 0.963 178.352 177.300 0.148 0.000 1.145 144 P CA 1.052 64.269 63.100 0.195 0.000 0.795 144 P CB 0.241 32.070 31.700 0.215 0.000 0.775 145 R N -0.939 119.642 120.500 0.134 0.000 2.276 145 R HA 0.208 4.546 4.340 -0.003 0.000 0.196 145 R C 0.832 177.195 176.300 0.105 0.000 0.961 145 R CA 0.058 56.215 56.100 0.096 0.000 1.024 145 R CB -0.145 30.192 30.300 0.060 0.000 0.940 145 R HN 0.265 nan 8.270 nan 0.000 0.480 146 L N 1.582 122.893 121.223 0.146 0.000 2.257 146 L HA 0.226 4.564 4.340 -0.003 0.000 0.290 146 L C 0.799 177.725 176.870 0.094 0.000 1.044 146 L CA -0.380 54.564 54.840 0.174 0.000 0.810 146 L CB 1.368 43.588 42.059 0.268 0.000 1.193 146 L HN -0.139 nan 8.230 nan 0.000 0.425 147 K N 1.090 121.508 120.400 0.030 0.000 2.335 147 K HA 0.202 4.520 4.320 -0.003 0.000 0.195 147 K C -0.004 176.343 176.600 -0.422 0.000 1.058 147 K CA 0.520 56.680 56.287 -0.212 0.000 0.988 147 K CB 0.411 32.718 32.500 -0.323 0.000 0.880 147 K HN 0.523 nan 8.250 nan 0.000 0.513 148 H N -0.278 118.836 119.070 0.074 0.000 2.538 148 H HA 0.285 4.839 4.556 -0.002 0.000 0.353 148 H C 1.121 176.481 175.328 0.053 0.000 1.109 148 H CA -0.489 55.591 56.048 0.053 0.000 1.192 148 H CB 1.958 31.753 29.762 0.054 0.000 1.555 148 H HN -0.256 nan 8.280 nan 0.000 0.518 149 L N 0.628 121.924 121.223 0.122 0.000 2.013 149 L HA -0.226 4.113 4.340 -0.003 0.000 0.212 149 L C 1.225 178.139 176.870 0.074 0.000 1.073 149 L CA 1.469 56.343 54.840 0.056 0.000 0.753 149 L CB -0.135 41.933 42.059 0.016 0.000 0.890 149 L HN 0.716 nan 8.230 nan 0.000 0.432 150 D N -0.057 120.397 120.400 0.091 0.000 2.190 150 D HA -0.199 4.439 4.640 -0.003 0.000 0.200 150 D C 1.707 178.061 176.300 0.090 0.000 0.992 150 D CA 1.183 55.222 54.000 0.066 0.000 0.854 150 D CB -0.312 40.518 40.800 0.049 0.000 0.936 150 D HN 0.339 nan 8.370 nan 0.000 0.462 151 D N -0.348 120.147 120.400 0.158 0.000 2.178 151 D HA -0.111 4.527 4.640 -0.003 0.000 0.201 151 D C 2.142 178.538 176.300 0.159 0.000 0.980 151 D CA 0.762 54.902 54.000 0.233 0.000 0.842 151 D CB -0.101 40.907 40.800 0.347 0.000 0.948 151 D HN 0.293 nan 8.370 nan 0.000 0.472 152 V N -1.685 118.275 119.914 0.077 0.000 3.541 152 V HA 0.146 4.264 4.120 -0.003 0.000 0.267 152 V C 0.806 176.892 176.094 -0.013 0.000 1.213 152 V CA -0.076 62.197 62.300 -0.047 0.000 1.149 152 V CB -0.568 31.273 31.823 0.030 0.000 0.822 152 V HN -0.084 nan 8.190 nan 0.000 0.462 153 R N 1.260 121.745 120.500 -0.025 0.000 2.590 153 R HA 0.482 4.821 4.340 -0.003 0.000 0.274 153 R C 1.291 177.437 176.300 -0.256 0.000 1.061 153 R CA 0.720 56.766 56.100 -0.091 0.000 1.081 153 R CB 0.407 30.673 30.300 -0.058 0.000 0.984 153 R HN 0.628 nan 8.270 nan 0.000 0.448 154 G N 1.389 110.011 108.800 -0.297 0.000 2.132 154 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.228 154 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.228 154 G C -0.186 174.248 174.900 -0.776 0.000 1.000 154 G CA -0.226 44.595 45.100 -0.465 0.000 0.693 154 G HN 0.697 nan 8.290 nan 0.000 0.515 155 H N -0.688 118.256 119.070 -0.210 0.000 3.048 155 H HA 0.796 5.350 4.556 -0.003 0.000 0.296 155 H C 0.184 175.426 175.328 -0.143 0.000 1.508 155 H CA 0.111 56.009 56.048 -0.250 0.000 1.250 155 H CB 1.455 30.900 29.762 -0.528 0.000 1.896 155 H HN 0.614 nan 8.280 nan 0.000 0.604 156 S N 0.111 115.841 115.700 0.049 0.000 2.599 156 S HA 0.627 5.095 4.470 -0.003 0.000 0.294 156 S C -0.527 174.089 174.600 0.028 0.000 1.094 156 S CA -0.852 57.364 58.200 0.025 0.000 0.931 156 S CB 2.026 65.234 63.200 0.015 0.000 1.093 156 S HN 0.534 nan 8.310 nan 0.000 0.488 157 I N 1.542 122.117 120.570 0.009 0.000 2.433 157 I HA 0.640 4.808 4.170 -0.003 0.000 0.292 157 I C -1.300 174.804 176.117 -0.022 0.000 1.001 157 I CA -1.035 60.252 61.300 -0.021 0.000 1.119 157 I CB 1.712 39.726 38.000 0.024 0.000 1.289 157 I HN 0.822 nan 8.210 nan 0.000 0.438 158 M N 8.292 127.867 119.600 -0.043 0.000 2.456 158 M HA 0.589 5.068 4.480 -0.003 0.000 0.324 158 M C -1.595 174.705 176.300 0.000 0.000 1.124 158 M CA -0.240 54.981 55.300 -0.132 0.000 0.959 158 M CB 1.730 34.082 32.600 -0.413 0.000 1.692 158 M HN 0.370 nan 8.290 nan 0.000 0.444 159 I N 4.544 125.067 120.570 -0.077 0.000 2.418 159 I HA 0.351 4.519 4.170 -0.003 0.000 0.287 159 I C -0.375 175.654 176.117 -0.147 0.000 1.008 159 I CA -0.736 60.563 61.300 -0.002 0.000 1.104 159 I CB 1.194 39.164 38.000 -0.049 0.000 1.264 159 I HN 0.590 nan 8.210 nan 0.000 0.438 160 H N 3.789 122.881 119.070 0.037 0.000 2.495 160 H HA 0.236 4.790 4.556 -0.003 0.000 0.350 160 H C 0.704 176.123 175.328 0.151 0.000 1.202 160 H CA -0.387 55.708 56.048 0.078 0.000 1.322 160 H CB 1.722 31.557 29.762 0.121 0.000 1.544 160 H HN 0.531 nan 8.280 nan 0.000 0.565 161 T N 1.360 116.062 114.554 0.246 0.000 2.737 161 T HA -0.051 4.297 4.350 -0.003 0.000 0.265 161 T C 1.281 176.150 174.700 0.282 0.000 1.038 161 T CA 1.232 63.473 62.100 0.236 0.000 1.144 161 T CB -0.234 68.714 68.868 0.132 0.000 0.866 161 T HN 0.698 nan 8.240 nan 0.000 0.434 162 G N -0.283 108.634 108.800 0.196 0.000 2.557 162 G HA2 0.548 4.507 3.960 -0.003 0.000 0.292 162 G HA3 0.548 4.507 3.960 -0.003 0.000 0.292 162 G C 0.555 175.487 174.900 0.053 0.000 1.237 162 G CA -0.207 44.943 45.100 0.084 0.000 0.978 162 G HN 0.402 nan 8.290 nan 0.000 0.498 163 G N -1.622 107.161 108.800 -0.028 0.000 2.783 163 G HA2 0.441 4.400 3.960 -0.003 0.000 0.182 163 G HA3 0.441 4.400 3.960 -0.003 0.000 0.182 163 G C -1.004 173.871 174.900 -0.042 0.000 1.516 163 G CA 0.097 45.167 45.100 -0.051 0.000 1.079 163 G HN 0.606 nan 8.290 nan 0.000 0.573 164 D N -0.815 119.533 120.400 -0.087 0.000 2.548 164 D HA 0.068 4.707 4.640 -0.003 0.000 0.214 164 D C -0.050 176.071 176.300 -0.298 0.000 1.345 164 D CA -0.614 53.283 54.000 -0.171 0.000 0.945 164 D CB 0.586 41.272 40.800 -0.190 0.000 1.499 164 D HN 0.265 nan 8.370 nan 0.000 0.579 165 N N 2.811 121.401 118.700 -0.184 0.000 2.268 165 N HA -0.054 4.685 4.740 -0.003 0.000 0.204 165 N C -0.158 175.259 175.510 -0.156 0.000 1.124 165 N CA 0.058 53.047 53.050 -0.102 0.000 0.838 165 N CB -0.327 38.151 38.487 -0.015 0.000 0.994 165 N HN 0.478 nan 8.380 nan 0.000 0.489 166 H N -1.062 117.925 119.070 -0.138 0.000 2.713 166 H HA -0.156 4.398 4.556 -0.004 0.000 0.311 166 H C -0.687 174.318 175.328 -0.539 0.000 1.175 166 H CA 1.113 56.852 56.048 -0.514 0.000 1.143 166 H CB -1.893 27.210 29.762 -1.099 0.000 1.434 166 H HN 0.496 nan 8.280 nan 0.000 0.418 167 S N -0.996 114.658 115.700 -0.077 0.000 2.588 167 S HA 0.258 4.727 4.470 -0.003 0.000 0.269 167 S C 0.111 174.683 174.600 -0.048 0.000 1.157 167 S CA -0.697 57.458 58.200 -0.075 0.000 0.824 167 S CB 1.732 64.915 63.200 -0.028 0.000 1.126 167 S HN 0.169 nan 8.310 nan 0.000 0.464 168 D N 1.033 121.316 120.400 -0.195 0.000 2.340 168 D HA 0.211 4.849 4.640 -0.003 0.000 0.217 168 D C -0.573 175.362 176.300 -0.608 0.000 1.081 168 D CA 0.585 54.352 54.000 -0.389 0.000 0.842 168 D CB 0.072 40.592 40.800 -0.467 0.000 0.934 168 D HN 0.523 nan 8.370 nan 0.000 0.511 169 H N -0.949 118.102 119.070 -0.031 0.000 2.717 169 H HA 0.214 4.768 4.556 -0.003 0.000 0.366 169 H C -1.707 173.611 175.328 -0.017 0.000 1.132 169 H CA -1.415 54.619 56.048 -0.023 0.000 1.180 169 H CB 2.161 31.914 29.762 -0.015 0.000 1.678 169 H HN -0.248 nan 8.280 nan 0.000 0.537 170 P HA 0.103 nan 4.420 nan 0.000 0.241 170 P C -0.271 177.044 177.300 0.025 0.000 1.191 170 P CA 0.430 63.582 63.100 0.087 0.000 0.771 170 P CB 0.628 32.361 31.700 0.054 0.000 0.929 171 A N 1.330 124.136 122.820 -0.024 0.000 2.365 171 A HA 0.683 5.002 4.320 -0.003 0.000 0.318 171 A C -2.758 174.749 177.584 -0.129 0.000 1.091 171 A CA -2.208 49.791 52.037 -0.063 0.000 0.763 171 A CB 1.171 20.139 19.000 -0.053 0.000 1.248 171 A HN -0.118 nan 8.150 nan 0.000 0.442 172 P HA 0.214 nan 4.420 nan 0.000 0.269 172 P C 0.100 177.244 177.300 -0.260 0.000 1.215 172 P CA 0.296 63.273 63.100 -0.205 0.000 0.780 172 P CB 0.426 32.025 31.700 -0.168 0.000 0.898 173 L N 0.365 121.374 121.223 -0.357 0.000 3.678 173 L HA -0.293 4.046 4.340 -0.003 0.000 0.425 173 L C 1.278 177.728 176.870 -0.700 0.000 1.240 173 L CA 0.703 55.139 54.840 -0.673 0.000 0.876 173 L CB -2.722 38.940 42.059 -0.660 0.000 1.766 173 L HN 0.879 nan 8.230 nan 0.000 0.917 174 G N -1.462 107.134 108.800 -0.341 0.000 2.175 174 G HA2 -0.026 3.933 3.960 -0.003 0.000 0.265 174 G HA3 -0.026 3.933 3.960 -0.003 0.000 0.265 174 G C 1.141 175.962 174.900 -0.131 0.000 0.979 174 G CA 0.655 45.667 45.100 -0.148 0.000 0.663 174 G HN 1.974 nan 8.290 nan 0.000 0.533 175 G N -1.457 107.257 108.800 -0.144 0.000 2.143 175 G HA2 0.084 4.043 3.960 -0.003 0.000 0.248 175 G HA3 0.084 4.043 3.960 -0.003 0.000 0.248 175 G C 1.890 176.748 174.900 -0.070 0.000 0.991 175 G CA 1.123 46.171 45.100 -0.087 0.000 0.689 175 G HN 1.922 nan 8.290 nan 0.000 0.522 176 G N -0.075 108.649 108.800 -0.127 0.000 2.422 176 G HA2 0.387 4.345 3.960 -0.003 0.000 0.218 176 G HA3 0.387 4.345 3.960 -0.003 0.000 0.218 176 G C 2.004 176.932 174.900 0.047 0.000 1.146 176 G CA 1.795 46.832 45.100 -0.104 0.000 0.769 176 G HN 2.170 nan 8.290 nan 0.000 0.547 177 G N 0.323 109.136 108.800 0.022 0.000 2.574 177 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.286 177 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.286 177 G C -1.993 173.048 174.900 0.236 0.000 1.212 177 G CA 0.077 45.236 45.100 0.099 0.000 0.979 177 G HN 0.579 nan 8.290 nan 0.000 0.557 178 P HA 0.325 nan 4.420 nan 0.000 0.269 178 P C -0.072 177.300 177.300 0.120 0.000 1.217 178 P CA 0.216 63.394 63.100 0.131 0.000 0.783 178 P CB 0.239 31.980 31.700 0.069 0.000 0.898 179 R N 1.953 122.439 120.500 -0.023 0.000 2.196 179 R HA 0.311 4.650 4.340 -0.003 0.000 0.340 179 R C 1.125 177.339 176.300 -0.144 0.000 1.043 179 R CA -0.241 55.729 56.100 -0.217 0.000 0.883 179 R CB 0.461 30.614 30.300 -0.245 0.000 1.078 179 R HN 0.584 nan 8.270 nan 0.000 0.462 180 M N 1.713 121.221 119.600 -0.153 0.000 2.325 180 M HA 0.175 4.653 4.480 -0.003 0.000 0.265 180 M C -0.029 176.191 176.300 -0.132 0.000 1.094 180 M CA 1.277 56.505 55.300 -0.119 0.000 1.161 180 M CB 0.636 33.158 32.600 -0.129 0.000 1.358 180 M HN 0.637 nan 8.290 nan 0.000 0.446 181 A N -0.934 121.795 122.820 -0.152 0.000 2.556 181 A HA 0.641 4.959 4.320 -0.003 0.000 0.294 181 A C -1.548 175.968 177.584 -0.113 0.000 1.091 181 A CA -0.715 51.252 52.037 -0.117 0.000 0.704 181 A CB 1.555 20.490 19.000 -0.109 0.000 1.300 181 A HN 0.490 nan 8.150 nan 0.000 0.406 182 c N 0.005 118.558 118.600 -0.079 0.000 3.285 182 c HA 0.936 5.505 4.570 -0.003 0.000 0.325 182 c C -0.063 174.008 174.090 -0.031 0.000 1.304 182 c CA 0.597 56.883 56.329 -0.072 0.000 1.319 182 c CB 1.160 43.602 42.510 -0.113 0.000 1.640 182 c HN 1.979 nan 8.230 nan 0.000 0.477 183 G N 2.086 110.879 108.800 -0.011 0.000 2.706 183 G HA2 0.630 4.588 3.960 -0.003 0.000 0.297 183 G HA3 0.630 4.588 3.960 -0.003 0.000 0.297 183 G C -1.831 173.070 174.900 0.003 0.000 1.403 183 G CA -0.320 44.784 45.100 0.006 0.000 0.954 183 G HN 0.953 nan 8.290 nan 0.000 0.500 184 V N 2.130 122.042 119.914 -0.004 0.000 2.394 184 V HA 0.359 4.478 4.120 -0.003 0.000 0.282 184 V C 0.244 176.332 176.094 -0.010 0.000 1.031 184 V CA -0.552 61.740 62.300 -0.013 0.000 0.881 184 V CB 1.359 33.167 31.823 -0.025 0.000 0.982 184 V HN 0.585 nan 8.190 nan 0.000 0.451 185 I N 6.354 126.915 120.570 -0.015 0.000 2.322 185 I HA 0.276 4.445 4.170 -0.003 0.000 0.292 185 I C 0.515 176.605 176.117 -0.046 0.000 1.060 185 I CA -0.321 60.969 61.300 -0.016 0.000 1.309 185 I CB 0.268 38.265 38.000 -0.006 0.000 1.415 185 I HN 0.519 nan 8.210 nan 0.000 0.492 186 K N 0.000 120.379 120.400 -0.035 0.000 2.780 186 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 186 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 186 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543