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 3em0_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAFNGKWETE SQEGYEPFCK LIGIPDDVIA KGRDFKLVTE IVQNGDDFTW DATA SEQUENCE TQYYPNNHVV TNKFIVGKES DMETVGGKKF KGIVSMEGGK LTISFPKYQQ DATA SEQUENCE TTEISGGKLV ETSTASGAQG TAVLVRTSKK V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.660 174.600 0.101 0.000 1.055 0 S CA 0.000 58.227 58.200 0.045 0.000 1.107 0 S CB 0.000 63.210 63.200 0.017 0.000 0.593 1 A N 1.483 124.382 122.820 0.131 0.000 1.902 1 A HA 0.221 4.550 4.320 0.014 0.000 0.217 1 A C 1.506 179.131 177.584 0.069 0.000 1.181 1 A CA 1.623 53.689 52.037 0.048 0.000 0.623 1 A CB -1.002 17.952 19.000 -0.078 0.000 0.818 1 A HN 0.571 nan 8.150 nan 0.000 0.443 2 F N 0.429 120.524 119.950 0.241 0.000 2.710 2 F HA 0.068 4.604 4.527 0.014 0.000 0.298 2 F C 0.956 176.979 175.800 0.371 0.000 1.137 2 F CA -0.124 58.044 58.000 0.280 0.000 1.444 2 F CB -0.282 38.928 39.000 0.351 0.000 1.111 2 F HN 0.074 nan 8.300 nan 0.000 0.580 3 N N 1.407 120.327 118.700 0.368 0.000 2.357 3 N HA 0.276 5.024 4.740 0.014 0.000 0.257 3 N C 0.543 176.151 175.510 0.163 0.000 1.250 3 N CA 1.576 54.749 53.050 0.205 0.000 0.862 3 N CB 0.506 39.038 38.487 0.076 0.000 1.066 3 N HN 0.441 nan 8.380 nan 0.000 0.468 4 G N 1.121 109.961 108.800 0.068 0.000 2.316 4 G HA2 -0.093 3.875 3.960 0.014 0.000 0.349 4 G HA3 -0.093 3.875 3.960 0.014 0.000 0.349 4 G C -1.261 173.509 174.900 -0.217 0.000 1.274 4 G CA -0.805 44.194 45.100 -0.169 0.000 1.018 4 G HN 0.594 nan 8.290 nan 0.000 0.486 5 K N -0.584 119.565 120.400 -0.419 0.000 2.182 5 K HA 0.674 5.002 4.320 0.014 0.000 0.262 5 K C -1.345 174.963 176.600 -0.487 0.000 0.957 5 K CA -0.808 55.320 56.287 -0.265 0.000 0.842 5 K CB 1.095 33.490 32.500 -0.175 0.000 1.099 5 K HN 0.493 nan 8.250 nan 0.000 0.438 6 W N 1.855 123.127 121.300 -0.047 0.000 2.936 6 W HA 0.371 5.037 4.660 0.011 0.000 0.338 6 W C -0.717 175.776 176.519 -0.044 0.000 1.121 6 W CA -0.623 56.697 57.345 -0.042 0.000 1.209 6 W CB 1.569 31.010 29.460 -0.032 0.000 1.420 6 W HN 0.473 nan 8.180 nan 0.000 0.516 7 E N 1.012 121.315 120.200 0.171 0.000 2.246 7 E HA 0.349 4.707 4.350 0.014 0.000 0.266 7 E C -0.741 175.880 176.600 0.035 0.000 0.880 7 E CA -0.507 55.925 56.400 0.053 0.000 0.762 7 E CB 1.487 31.180 29.700 -0.011 0.000 1.180 7 E HN 0.303 nan 8.360 nan 0.000 0.416 8 T N 3.819 118.355 114.554 -0.029 0.000 2.822 8 T HA -0.048 4.310 4.350 0.014 0.000 0.288 8 T C 0.985 175.652 174.700 -0.054 0.000 0.991 8 T CA 0.685 62.753 62.100 -0.053 0.000 1.176 8 T CB 0.345 69.135 68.868 -0.131 0.000 0.951 8 T HN 0.608 nan 8.240 nan 0.000 0.526 9 E N 1.824 122.009 120.200 -0.025 0.000 2.399 9 E HA 0.180 4.538 4.350 0.014 0.000 0.205 9 E C 0.437 177.018 176.600 -0.032 0.000 0.906 9 E CA -0.358 56.027 56.400 -0.025 0.000 0.998 9 E CB 0.556 30.255 29.700 -0.001 0.000 1.002 9 E HN 0.531 nan 8.360 nan 0.000 0.501 10 S N -0.020 115.662 115.700 -0.030 0.000 2.537 10 S HA 0.405 4.883 4.470 0.014 0.000 0.270 10 S C -1.014 173.567 174.600 -0.032 0.000 1.142 10 S CA -0.982 57.200 58.200 -0.030 0.000 0.870 10 S CB 1.732 64.926 63.200 -0.010 0.000 1.112 10 S HN 0.120 nan 8.310 nan 0.000 0.466 11 Q N 1.103 120.885 119.800 -0.030 0.000 2.891 11 Q HA 0.264 4.612 4.340 0.014 0.000 0.242 11 Q C -1.238 174.798 176.000 0.059 0.000 0.959 11 Q CA -0.432 55.371 55.803 -0.001 0.000 0.707 11 Q CB 1.388 30.087 28.738 -0.066 0.000 1.283 11 Q HN 0.619 nan 8.270 nan 0.000 0.480 12 E N 0.292 120.518 120.200 0.043 0.000 2.290 12 E HA 0.246 4.604 4.350 0.014 0.000 0.277 12 E C 1.009 177.654 176.600 0.075 0.000 1.035 12 E CA 0.218 56.652 56.400 0.057 0.000 0.873 12 E CB 1.272 30.990 29.700 0.031 0.000 1.029 12 E HN 0.849 nan 8.360 nan 0.000 0.419 13 G N 2.893 111.758 108.800 0.108 0.000 2.141 13 G HA2 -0.387 3.581 3.960 0.014 0.000 0.242 13 G HA3 -0.387 3.581 3.960 0.014 0.000 0.242 13 G C 0.623 175.633 174.900 0.184 0.000 0.982 13 G CA 0.453 45.627 45.100 0.124 0.000 0.662 13 G HN 0.603 nan 8.290 nan 0.000 0.527 14 Y N 1.934 122.282 120.300 0.080 0.000 2.145 14 Y HA -0.150 4.408 4.550 0.013 0.000 0.286 14 Y C 2.614 178.610 175.900 0.161 0.000 1.145 14 Y CA 2.584 60.751 58.100 0.111 0.000 1.148 14 Y CB 0.101 38.611 38.460 0.083 0.000 0.981 14 Y HN 0.463 nan 8.280 nan 0.000 0.507 15 E N -0.206 120.011 120.200 0.029 0.000 2.076 15 E HA -0.076 4.282 4.350 0.014 0.000 0.190 15 E C -0.567 176.007 176.600 -0.043 0.000 0.979 15 E CA 0.900 57.252 56.400 -0.079 0.000 0.807 15 E CB -2.151 27.582 29.700 0.055 0.000 0.761 15 E HN 0.394 nan 8.360 nan 0.000 0.454 16 P HA -0.092 nan 4.420 nan 0.000 0.217 16 P C 1.426 178.746 177.300 0.032 0.000 1.150 16 P CA 0.930 64.047 63.100 0.029 0.000 0.832 16 P CB -0.267 31.469 31.700 0.059 0.000 0.787 17 F N 0.043 119.954 119.950 -0.064 0.000 2.075 17 F HA -0.235 4.299 4.527 0.013 0.000 0.297 17 F C 2.151 177.896 175.800 -0.092 0.000 1.113 17 F CA 1.533 59.501 58.000 -0.053 0.000 1.218 17 F CB -0.920 38.070 39.000 -0.016 0.000 0.984 17 F HN -0.084 nan 8.300 nan 0.000 0.472 18 C N 0.479 119.766 119.300 -0.022 0.000 2.413 18 C HA -0.188 4.280 4.460 0.014 0.000 0.276 18 C C 2.672 177.575 174.990 -0.145 0.000 1.248 18 C CA 1.503 60.439 59.018 -0.137 0.000 1.742 18 C CB -1.092 26.468 27.740 -0.299 0.000 2.017 18 C HN 0.475 nan 8.230 nan 0.000 0.481 19 K N 1.256 121.583 120.400 -0.122 0.000 2.057 19 K HA -0.122 4.206 4.320 0.014 0.000 0.207 19 K C 1.798 178.330 176.600 -0.114 0.000 1.049 19 K CA 1.376 57.606 56.287 -0.094 0.000 0.931 19 K CB -0.853 31.610 32.500 -0.061 0.000 0.714 19 K HN 0.407 nan 8.250 nan 0.000 0.440 20 L N 1.066 122.199 121.223 -0.150 0.000 2.079 20 L HA -0.034 4.315 4.340 0.014 0.000 0.210 20 L C 1.814 178.566 176.870 -0.196 0.000 1.081 20 L CA 1.744 56.480 54.840 -0.174 0.000 0.752 20 L CB -0.336 41.587 42.059 -0.226 0.000 0.896 20 L HN 0.457 nan 8.230 nan 0.000 0.433 21 I N -3.994 116.428 120.570 -0.247 0.000 3.855 21 I HA 0.429 4.607 4.170 0.014 0.000 0.327 21 I C 1.270 177.301 176.117 -0.143 0.000 1.359 21 I CA 0.471 61.640 61.300 -0.219 0.000 1.142 21 I CB -0.464 37.362 38.000 -0.289 0.000 1.041 21 I HN 0.287 nan 8.210 nan 0.000 0.403 22 G N 1.743 110.472 108.800 -0.118 0.000 2.195 22 G HA2 -0.204 3.764 3.960 0.014 0.000 0.246 22 G HA3 -0.204 3.764 3.960 0.014 0.000 0.246 22 G C 0.208 175.066 174.900 -0.071 0.000 0.984 22 G CA 0.006 45.054 45.100 -0.086 0.000 0.633 22 G HN 0.355 nan 8.290 nan 0.000 0.525 23 I N 3.126 123.651 120.570 -0.074 0.000 2.742 23 I HA 0.143 4.321 4.170 0.014 0.000 0.287 23 I C -1.314 174.777 176.117 -0.044 0.000 1.186 23 I CA -1.582 59.686 61.300 -0.053 0.000 1.417 23 I CB -0.586 37.383 38.000 -0.052 0.000 1.377 23 I HN 0.045 nan 8.210 nan 0.000 0.556 24 P HA 0.064 nan 4.420 nan 0.000 0.268 24 P C 0.168 177.463 177.300 -0.009 0.000 1.205 24 P CA -0.084 63.004 63.100 -0.020 0.000 0.771 24 P CB 0.977 32.668 31.700 -0.016 0.000 0.858 25 D N 1.094 121.491 120.400 -0.006 0.000 2.149 25 D HA -0.177 4.471 4.640 0.014 0.000 0.198 25 D C 1.496 177.810 176.300 0.022 0.000 0.990 25 D CA 1.389 55.392 54.000 0.005 0.000 0.839 25 D CB -0.274 40.529 40.800 0.005 0.000 0.948 25 D HN 0.535 nan 8.370 nan 0.000 0.460 26 D N 0.518 120.929 120.400 0.019 0.000 2.117 26 D HA -0.139 4.509 4.640 0.014 0.000 0.197 26 D C 2.190 178.514 176.300 0.041 0.000 0.987 26 D CA 1.179 55.196 54.000 0.028 0.000 0.829 26 D CB -0.659 40.152 40.800 0.018 0.000 0.961 26 D HN 0.330 nan 8.370 nan 0.000 0.460 27 V N -0.255 119.681 119.914 0.036 0.000 2.719 27 V HA -0.065 4.063 4.120 0.014 0.000 0.252 27 V C 2.442 178.593 176.094 0.095 0.000 1.065 27 V CA 0.413 62.744 62.300 0.052 0.000 1.086 27 V CB -0.638 31.203 31.823 0.030 0.000 0.700 27 V HN 0.074 nan 8.190 nan 0.000 0.467 28 I N 1.499 122.118 120.570 0.081 0.000 2.127 28 I HA -0.195 3.983 4.170 0.014 0.000 0.241 28 I C 2.980 179.226 176.117 0.215 0.000 1.075 28 I CA 1.933 63.307 61.300 0.123 0.000 1.334 28 I CB -0.764 37.251 38.000 0.025 0.000 1.040 28 I HN 0.417 nan 8.210 nan 0.000 0.405 29 A N 0.569 123.471 122.820 0.137 0.000 1.972 29 A HA -0.222 4.107 4.320 0.014 0.000 0.219 29 A C 2.276 179.934 177.584 0.124 0.000 1.169 29 A CA 1.702 53.815 52.037 0.127 0.000 0.635 29 A CB -0.397 18.651 19.000 0.081 0.000 0.810 29 A HN 0.352 nan 8.150 nan 0.000 0.446 30 K N -0.984 119.485 120.400 0.115 0.000 2.116 30 K HA 0.013 4.342 4.320 0.014 0.000 0.203 30 K C 1.990 178.675 176.600 0.141 0.000 1.052 30 K CA 0.863 57.212 56.287 0.104 0.000 0.952 30 K CB -0.292 32.253 32.500 0.075 0.000 0.729 30 K HN 0.426 nan 8.250 nan 0.000 0.446 31 G N 1.834 110.756 108.800 0.203 0.000 2.534 31 G HA2 -0.220 3.748 3.960 0.014 0.000 0.217 31 G HA3 -0.220 3.748 3.960 0.014 0.000 0.217 31 G C 1.313 176.341 174.900 0.212 0.000 1.128 31 G CA 0.218 45.486 45.100 0.280 0.000 0.784 31 G HN 0.290 nan 8.290 nan 0.000 0.542 32 R N 1.327 121.918 120.500 0.152 0.000 2.096 32 R HA -0.054 4.294 4.340 0.014 0.000 0.235 32 R C 1.412 177.636 176.300 -0.126 0.000 1.127 32 R CA 1.612 57.632 56.100 -0.134 0.000 0.968 32 R CB -0.621 29.710 30.300 0.052 0.000 0.861 32 R HN 0.414 nan 8.270 nan 0.000 0.440 33 D N 0.497 120.903 120.400 0.009 0.000 2.349 33 D HA -0.092 4.556 4.640 0.014 0.000 0.224 33 D C 0.099 176.440 176.300 0.069 0.000 1.029 33 D CA -0.172 53.840 54.000 0.020 0.000 0.879 33 D CB -0.188 40.638 40.800 0.043 0.000 0.906 33 D HN 0.142 nan 8.370 nan 0.000 0.528 34 F N 2.736 122.665 119.950 -0.036 0.000 2.506 34 F HA 0.195 4.729 4.527 0.012 0.000 0.371 34 F C 0.120 175.902 175.800 -0.029 0.000 1.078 34 F CA -0.716 57.281 58.000 -0.004 0.000 1.195 34 F CB 0.670 39.699 39.000 0.048 0.000 1.099 34 F HN -0.384 nan 8.300 nan 0.000 0.548 35 K N 8.392 128.371 120.400 -0.702 0.000 2.414 35 K HA 0.235 4.563 4.320 0.014 0.000 0.251 35 K C -0.975 175.116 176.600 -0.849 0.000 1.037 35 K CA -0.899 55.018 56.287 -0.617 0.000 0.980 35 K CB 1.447 33.781 32.500 -0.277 0.000 1.280 35 K HN 0.678 nan 8.250 nan 0.000 0.451 36 L N 3.256 123.947 121.223 -0.886 0.000 2.499 36 L HA 0.047 4.395 4.340 0.014 0.000 0.273 36 L C -0.488 176.263 176.870 -0.198 0.000 1.195 36 L CA 0.104 54.607 54.840 -0.561 0.000 0.882 36 L CB 0.638 42.519 42.059 -0.296 0.000 1.133 36 L HN 0.242 nan 8.230 nan 0.000 0.483 37 V N 4.851 124.730 119.914 -0.058 0.000 2.439 37 V HA 0.429 4.558 4.120 0.014 0.000 0.282 37 V C 0.302 176.522 176.094 0.209 0.000 1.039 37 V CA -0.412 61.933 62.300 0.074 0.000 0.913 37 V CB 1.341 33.190 31.823 0.043 0.000 0.983 37 V HN 0.902 nan 8.190 nan 0.000 0.460 38 T N 4.663 119.337 114.554 0.200 0.000 2.807 38 T HA 0.457 4.816 4.350 0.014 0.000 0.279 38 T C -0.532 174.287 174.700 0.197 0.000 0.993 38 T CA -0.452 61.748 62.100 0.168 0.000 0.970 38 T CB 1.545 70.468 68.868 0.090 0.000 0.950 38 T HN 0.782 nan 8.240 nan 0.000 0.441 39 E N 2.894 123.181 120.200 0.144 0.000 2.176 39 E HA 0.566 4.924 4.350 0.014 0.000 0.267 39 E C -1.151 175.427 176.600 -0.037 0.000 0.893 39 E CA -0.590 55.883 56.400 0.122 0.000 0.761 39 E CB 0.822 30.670 29.700 0.247 0.000 1.133 39 E HN 0.523 nan 8.360 nan 0.000 0.409 40 I N 4.286 124.843 120.570 -0.021 0.000 2.406 40 I HA 0.301 4.479 4.170 0.014 0.000 0.290 40 I C -0.879 175.246 176.117 0.013 0.000 0.999 40 I CA -1.086 60.162 61.300 -0.086 0.000 1.124 40 I CB 1.942 39.831 38.000 -0.184 0.000 1.289 40 I HN 0.270 nan 8.210 nan 0.000 0.441 41 V N 6.307 126.220 119.914 -0.001 0.000 2.328 41 V HA 0.307 4.435 4.120 0.014 0.000 0.278 41 V C -0.136 175.882 176.094 -0.126 0.000 1.021 41 V CA -0.478 61.800 62.300 -0.037 0.000 0.838 41 V CB 1.236 33.039 31.823 -0.033 0.000 0.999 41 V HN 0.738 nan 8.190 nan 0.000 0.447 42 Q N 4.807 124.490 119.800 -0.195 0.000 2.333 42 Q HA 0.405 4.754 4.340 0.014 0.000 0.268 42 Q C -1.071 174.733 176.000 -0.328 0.000 1.007 42 Q CA -0.573 54.930 55.803 -0.500 0.000 0.810 42 Q CB 1.255 29.626 28.738 -0.611 0.000 1.264 42 Q HN 0.721 nan 8.270 nan 0.000 0.452 43 N N 3.683 122.180 118.700 -0.337 0.000 2.800 43 N HA 0.241 4.989 4.740 0.014 0.000 0.240 43 N C 0.337 175.733 175.510 -0.190 0.000 1.096 43 N CA 0.704 53.637 53.050 -0.194 0.000 0.877 43 N CB 1.378 39.787 38.487 -0.130 0.000 1.138 43 N HN 0.983 nan 8.380 nan 0.000 0.509 44 G N 2.668 111.370 108.800 -0.163 0.000 2.602 44 G HA2 -0.374 3.594 3.960 0.014 0.000 0.310 44 G HA3 -0.374 3.594 3.960 0.014 0.000 0.310 44 G C 0.429 175.260 174.900 -0.114 0.000 1.183 44 G CA 0.507 45.552 45.100 -0.092 0.000 0.979 44 G HN 0.443 nan 8.290 nan 0.000 0.545 45 D N 2.365 122.756 120.400 -0.015 0.000 2.340 45 D HA 0.209 4.857 4.640 0.014 0.000 0.220 45 D C 0.148 176.511 176.300 0.106 0.000 1.039 45 D CA 0.484 54.555 54.000 0.118 0.000 0.866 45 D CB 0.026 40.901 40.800 0.125 0.000 0.913 45 D HN 0.383 nan 8.370 nan 0.000 0.523 46 D N 0.358 120.698 120.400 -0.100 0.000 2.274 46 D HA 0.195 4.843 4.640 0.014 0.000 0.239 46 D C -0.321 175.783 176.300 -0.327 0.000 1.104 46 D CA -0.135 53.791 54.000 -0.122 0.000 0.840 46 D CB 0.915 41.655 40.800 -0.100 0.000 1.100 46 D HN -0.082 nan 8.370 nan 0.000 0.477 47 F N 0.373 120.071 119.950 -0.420 0.000 2.520 47 F HA 0.308 4.842 4.527 0.011 0.000 0.322 47 F C 0.559 176.129 175.800 -0.383 0.000 1.103 47 F CA -0.578 57.123 58.000 -0.498 0.000 0.926 47 F CB 2.232 40.613 39.000 -1.032 0.000 1.154 47 F HN -0.086 nan 8.300 nan 0.000 0.453 48 T N 2.844 117.410 114.554 0.020 0.000 2.815 48 T HA 0.150 4.508 4.350 0.014 0.000 0.289 48 T C -1.472 173.347 174.700 0.198 0.000 1.000 48 T CA -0.482 61.668 62.100 0.082 0.000 0.958 48 T CB 0.754 69.641 68.868 0.033 0.000 0.944 48 T HN 0.474 nan 8.240 nan 0.000 0.442 49 W N 4.121 125.469 121.300 0.080 0.000 2.362 49 W HA 0.423 5.089 4.660 0.010 0.000 0.316 49 W C -0.974 175.595 176.519 0.083 0.000 1.024 49 W CA -0.507 56.920 57.345 0.136 0.000 1.270 49 W CB 1.409 31.002 29.460 0.222 0.000 1.273 49 W HN 0.457 nan 8.180 nan 0.000 0.424 50 T N 5.426 120.040 114.554 0.100 0.000 2.792 50 T HA 0.346 4.704 4.350 0.014 0.000 0.280 50 T C -0.458 174.183 174.700 -0.098 0.000 0.990 50 T CA -0.385 61.698 62.100 -0.028 0.000 0.960 50 T CB 1.920 70.699 68.868 -0.148 0.000 0.939 50 T HN 0.263 nan 8.240 nan 0.000 0.439 51 Q N 1.752 121.493 119.800 -0.097 0.000 2.333 51 Q HA 0.404 4.752 4.340 0.014 0.000 0.267 51 Q C -1.302 174.518 176.000 -0.299 0.000 1.012 51 Q CA -0.698 55.036 55.803 -0.116 0.000 0.824 51 Q CB 1.903 30.672 28.738 0.050 0.000 1.290 51 Q HN 0.650 nan 8.270 nan 0.000 0.449 52 Y N 2.050 122.326 120.300 -0.040 0.000 2.751 52 Y HA 0.236 4.792 4.550 0.009 0.000 0.333 52 Y C -0.666 175.290 175.900 0.093 0.000 1.122 52 Y CA -0.514 57.620 58.100 0.056 0.000 1.367 52 Y CB 0.065 38.564 38.460 0.065 0.000 1.242 52 Y HN 0.558 nan 8.280 nan 0.000 0.505 53 Y N 3.026 123.547 120.300 0.369 0.000 2.298 53 Y HA 0.286 4.842 4.550 0.010 0.000 0.329 53 Y C -1.668 174.371 175.900 0.231 0.000 1.293 53 Y CA -2.462 55.848 58.100 0.351 0.000 1.388 53 Y CB 0.064 38.727 38.460 0.339 0.000 1.309 53 Y HN 0.383 nan 8.280 nan 0.000 0.544 54 P HA -0.023 nan 4.420 nan 0.000 0.268 54 P C -0.616 176.759 177.300 0.125 0.000 1.208 54 P CA 0.382 63.515 63.100 0.054 0.000 0.777 54 P CB 0.304 31.907 31.700 -0.161 0.000 0.875 55 N N 1.126 119.890 118.700 0.107 0.000 2.783 55 N HA -0.174 4.575 4.740 0.014 0.000 0.247 55 N C -0.605 174.994 175.510 0.148 0.000 1.089 55 N CA 0.677 53.788 53.050 0.101 0.000 0.690 55 N CB -2.336 36.185 38.487 0.057 0.000 0.991 55 N HN 0.514 nan 8.380 nan 0.000 0.552 56 N N -1.463 117.344 118.700 0.179 0.000 2.721 56 N HA -0.262 4.486 4.740 0.014 0.000 0.249 56 N C -0.278 175.364 175.510 0.219 0.000 1.072 56 N CA 1.122 54.288 53.050 0.194 0.000 0.710 56 N CB -1.638 36.933 38.487 0.139 0.000 0.993 56 N HN 0.733 nan 8.380 nan 0.000 0.547 57 H N -0.075 119.092 119.070 0.163 0.000 2.882 57 H HA 0.432 4.999 4.556 0.018 0.000 0.258 57 H C -0.478 174.975 175.328 0.209 0.000 1.579 57 H CA -0.389 55.753 56.048 0.157 0.000 1.340 57 H CB 0.054 29.899 29.762 0.137 0.000 1.645 57 H HN -0.011 nan 8.280 nan 0.000 0.541 58 V N 5.982 125.862 119.914 -0.057 0.000 2.432 58 V HA 0.120 4.248 4.120 0.014 0.000 0.271 58 V C -0.042 175.943 176.094 -0.182 0.000 1.046 58 V CA -0.647 61.584 62.300 -0.116 0.000 0.945 58 V CB 1.183 32.949 31.823 -0.095 0.000 0.992 58 V HN 0.436 nan 8.190 nan 0.000 0.471 59 V N 4.693 124.558 119.914 -0.081 0.000 2.311 59 V HA 0.336 4.464 4.120 0.014 0.000 0.275 59 V C 0.345 176.463 176.094 0.039 0.000 1.022 59 V CA -0.199 62.097 62.300 -0.005 0.000 0.830 59 V CB 1.485 33.410 31.823 0.171 0.000 1.012 59 V HN 0.943 nan 8.190 nan 0.000 0.452 60 T N 4.868 119.436 114.554 0.022 0.000 2.771 60 T HA 0.414 4.772 4.350 0.014 0.000 0.281 60 T C -0.175 174.588 174.700 0.105 0.000 0.982 60 T CA -0.364 61.775 62.100 0.064 0.000 0.978 60 T CB 0.594 69.477 68.868 0.026 0.000 0.930 60 T HN 0.660 nan 8.240 nan 0.000 0.447 61 N N 2.451 121.262 118.700 0.186 0.000 2.372 61 N HA 0.374 5.122 4.740 0.014 0.000 0.285 61 N C -0.779 174.872 175.510 0.236 0.000 1.008 61 N CA -0.784 52.383 53.050 0.195 0.000 0.880 61 N CB 1.431 40.048 38.487 0.217 0.000 1.239 61 N HN 0.379 nan 8.380 nan 0.000 0.484 62 K N 2.448 122.945 120.400 0.162 0.000 2.244 62 K HA 0.542 4.870 4.320 0.014 0.000 0.260 62 K C -1.203 175.505 176.600 0.180 0.000 0.951 62 K CA -0.672 55.677 56.287 0.104 0.000 0.826 62 K CB 1.343 33.871 32.500 0.048 0.000 1.108 62 K HN 0.473 nan 8.250 nan 0.000 0.433 63 F N -0.324 119.677 119.950 0.086 0.000 2.645 63 F HA 0.629 5.165 4.527 0.014 0.000 0.310 63 F C -1.199 174.667 175.800 0.108 0.000 1.102 63 F CA -1.408 56.618 58.000 0.043 0.000 0.952 63 F CB 0.912 39.887 39.000 -0.040 0.000 1.326 63 F HN 0.221 nan 8.300 nan 0.000 0.456 64 I N 2.524 123.258 120.570 0.273 0.000 2.433 64 I HA 0.406 4.584 4.170 0.014 0.000 0.292 64 I C -0.506 175.785 176.117 0.289 0.000 1.001 64 I CA -1.433 59.997 61.300 0.216 0.000 1.119 64 I CB 1.916 39.985 38.000 0.114 0.000 1.289 64 I HN 0.479 nan 8.210 nan 0.000 0.438 65 V N 5.895 125.995 119.914 0.310 0.000 2.617 65 V HA 0.117 4.245 4.120 0.014 0.000 0.304 65 V C 1.334 177.499 176.094 0.118 0.000 1.040 65 V CA 1.419 63.858 62.300 0.231 0.000 1.149 65 V CB 0.313 32.284 31.823 0.247 0.000 0.914 65 V HN 1.172 nan 8.190 nan 0.000 0.487 66 G N 4.156 112.989 108.800 0.055 0.000 2.162 66 G HA2 -0.252 3.716 3.960 0.014 0.000 0.260 66 G HA3 -0.252 3.716 3.960 0.014 0.000 0.260 66 G C 0.092 175.005 174.900 0.022 0.000 0.976 66 G CA 0.413 45.526 45.100 0.022 0.000 0.655 66 G HN 0.644 nan 8.290 nan 0.000 0.533 67 K N 0.349 120.772 120.400 0.038 0.000 2.397 67 K HA 0.388 4.717 4.320 0.014 0.000 0.253 67 K C -0.087 176.527 176.600 0.024 0.000 0.932 67 K CA -0.793 55.514 56.287 0.033 0.000 0.795 67 K CB 2.146 34.676 32.500 0.050 0.000 1.159 67 K HN 0.288 nan 8.250 nan 0.000 0.424 68 E N 1.740 121.944 120.200 0.008 0.000 2.558 68 E HA -0.007 4.352 4.350 0.014 0.000 0.255 68 E C -0.965 175.638 176.600 0.004 0.000 0.968 68 E CA 0.561 56.960 56.400 -0.002 0.000 0.939 68 E CB 0.501 30.203 29.700 0.002 0.000 0.921 68 E HN 0.384 nan 8.360 nan 0.000 0.477 69 S N 3.728 119.419 115.700 -0.016 0.000 2.548 69 S HA 0.212 4.690 4.470 0.014 0.000 0.286 69 S C -1.307 173.243 174.600 -0.084 0.000 1.098 69 S CA -1.008 57.185 58.200 -0.011 0.000 0.930 69 S CB 1.476 64.713 63.200 0.060 0.000 1.070 69 S HN 0.500 nan 8.310 nan 0.000 0.480 70 D N 2.181 122.537 120.400 -0.074 0.000 2.371 70 D HA 0.359 5.008 4.640 0.014 0.000 0.256 70 D C -0.318 175.862 176.300 -0.199 0.000 1.193 70 D CA 0.564 54.486 54.000 -0.130 0.000 0.881 70 D CB 0.599 41.360 40.800 -0.065 0.000 1.143 70 D HN 0.326 nan 8.370 nan 0.000 0.473 71 M N 1.164 120.506 119.600 -0.431 0.000 2.727 71 M HA 0.335 4.823 4.480 0.014 0.000 0.300 71 M C -0.365 175.679 176.300 -0.427 0.000 1.246 71 M CA -0.721 54.257 55.300 -0.536 0.000 0.835 71 M CB 3.034 35.079 32.600 -0.925 0.000 1.755 71 M HN 0.184 nan 8.290 nan 0.000 0.473 72 E N 0.343 120.474 120.200 -0.116 0.000 2.321 72 E HA 0.443 4.801 4.350 0.014 0.000 0.278 72 E C -1.315 175.429 176.600 0.240 0.000 0.902 72 E CA -0.665 55.805 56.400 0.118 0.000 0.758 72 E CB 1.828 31.559 29.700 0.052 0.000 1.213 72 E HN 0.723 nan 8.360 nan 0.000 0.426 73 T N -0.301 114.400 114.554 0.244 0.000 2.824 73 T HA 0.182 4.540 4.350 0.014 0.000 0.277 73 T C 1.405 176.143 174.700 0.064 0.000 0.975 73 T CA -0.260 61.914 62.100 0.124 0.000 0.966 73 T CB 1.085 69.944 68.868 -0.016 0.000 1.054 73 T HN 0.266 nan 8.240 nan 0.000 0.533 74 V N 1.242 121.151 119.914 -0.007 0.000 2.594 74 V HA 0.040 4.168 4.120 0.014 0.000 0.253 74 V C 2.725 178.811 176.094 -0.012 0.000 1.069 74 V CA 2.064 64.307 62.300 -0.095 0.000 1.082 74 V CB -1.377 30.223 31.823 -0.372 0.000 0.680 74 V HN 1.092 nan 8.190 nan 0.000 0.469 75 G N -1.103 107.671 108.800 -0.044 0.000 2.985 75 G HA2 0.354 4.322 3.960 0.014 0.000 0.209 75 G HA3 0.354 4.322 3.960 0.014 0.000 0.209 75 G C 1.257 176.163 174.900 0.009 0.000 1.165 75 G CA 0.647 45.720 45.100 -0.044 0.000 0.776 75 G HN 0.921 nan 8.290 nan 0.000 0.541 76 G N -0.081 108.747 108.800 0.047 0.000 2.175 76 G HA2 -0.252 3.716 3.960 0.014 0.000 0.244 76 G HA3 -0.252 3.716 3.960 0.014 0.000 0.244 76 G C 0.418 175.347 174.900 0.049 0.000 0.982 76 G CA 0.052 45.185 45.100 0.056 0.000 0.641 76 G HN 0.526 nan 8.290 nan 0.000 0.527 77 K N 0.910 121.333 120.400 0.040 0.000 2.412 77 K HA 0.305 4.633 4.320 0.014 0.000 0.284 77 K C 0.221 176.915 176.600 0.158 0.000 1.046 77 K CA 0.205 56.522 56.287 0.050 0.000 0.999 77 K CB 0.552 33.037 32.500 -0.025 0.000 0.941 77 K HN 0.115 nan 8.250 nan 0.000 0.474 78 K N 3.056 123.532 120.400 0.128 0.000 2.249 78 K HA 0.310 4.638 4.320 0.014 0.000 0.280 78 K C -0.492 176.252 176.600 0.239 0.000 1.033 78 K CA -0.164 56.206 56.287 0.137 0.000 0.946 78 K CB 0.361 32.892 32.500 0.051 0.000 1.005 78 K HN 0.415 nan 8.250 nan 0.000 0.469 79 F N -1.370 118.563 119.950 -0.028 0.000 2.686 79 F HA 0.556 5.092 4.527 0.015 0.000 0.311 79 F C -1.239 174.572 175.800 0.019 0.000 1.128 79 F CA -1.407 56.578 58.000 -0.025 0.000 0.946 79 F CB 1.212 40.162 39.000 -0.083 0.000 1.336 79 F HN 0.151 nan 8.300 nan 0.000 0.457 80 K N 1.126 121.559 120.400 0.055 0.000 2.182 80 K HA 0.795 5.123 4.320 0.014 0.000 0.262 80 K C -0.363 176.304 176.600 0.111 0.000 0.957 80 K CA -0.809 55.465 56.287 -0.021 0.000 0.842 80 K CB 1.944 34.464 32.500 0.034 0.000 1.099 80 K HN 1.063 nan 8.250 nan 0.000 0.438 81 G N 1.751 110.545 108.800 -0.009 0.000 2.695 81 G HA2 0.650 4.619 3.960 0.014 0.000 0.290 81 G HA3 0.650 4.619 3.960 0.014 0.000 0.290 81 G C -1.363 173.489 174.900 -0.080 0.000 1.410 81 G CA -0.780 44.349 45.100 0.048 0.000 0.844 81 G HN 0.471 nan 8.290 nan 0.000 0.478 82 I N 0.813 121.298 120.570 -0.142 0.000 2.439 82 I HA 0.320 4.498 4.170 0.014 0.000 0.285 82 I C -0.508 175.462 176.117 -0.244 0.000 1.021 82 I CA -0.959 60.247 61.300 -0.156 0.000 1.091 82 I CB 2.239 40.173 38.000 -0.110 0.000 1.242 82 I HN 0.106 nan 8.210 nan 0.000 0.439 83 V N 5.077 124.815 119.914 -0.295 0.000 2.348 83 V HA 0.335 4.463 4.120 0.014 0.000 0.270 83 V C 0.391 176.359 176.094 -0.209 0.000 1.037 83 V CA -0.297 61.766 62.300 -0.395 0.000 0.872 83 V CB 0.962 32.275 31.823 -0.851 0.000 1.002 83 V HN 0.739 nan 8.190 nan 0.000 0.464 84 S N 5.253 120.848 115.700 -0.176 0.000 2.646 84 S HA 0.665 5.144 4.470 0.014 0.000 0.276 84 S C -0.258 174.297 174.600 -0.075 0.000 1.222 84 S CA -0.565 57.581 58.200 -0.091 0.000 1.014 84 S CB 1.430 64.582 63.200 -0.081 0.000 0.991 84 S HN 0.795 nan 8.310 nan 0.000 0.533 85 M N 2.367 121.963 119.600 -0.008 0.000 2.190 85 M HA 0.377 4.865 4.480 0.014 0.000 0.312 85 M C -1.624 174.700 176.300 0.039 0.000 0.990 85 M CA -0.215 55.103 55.300 0.031 0.000 0.927 85 M CB 0.893 33.555 32.600 0.104 0.000 1.571 85 M HN 0.593 nan 8.290 nan 0.000 0.427 86 E N 3.629 123.850 120.200 0.034 0.000 2.207 86 E HA 0.415 4.774 4.350 0.014 0.000 0.250 86 E C 0.233 176.859 176.600 0.044 0.000 0.890 86 E CA -0.474 55.943 56.400 0.028 0.000 0.749 86 E CB 1.513 31.214 29.700 0.003 0.000 1.193 86 E HN 1.063 nan 8.360 nan 0.000 0.423 87 G N 2.484 111.315 108.800 0.052 0.000 2.366 87 G HA2 -0.242 3.726 3.960 0.014 0.000 0.299 87 G HA3 -0.242 3.726 3.960 0.014 0.000 0.299 87 G C 0.942 175.891 174.900 0.082 0.000 1.020 87 G CA 0.652 45.786 45.100 0.057 0.000 1.026 87 G HN 1.138 nan 8.290 nan 0.000 0.512 88 G N -1.370 107.505 108.800 0.125 0.000 2.179 88 G HA2 -0.285 3.683 3.960 0.014 0.000 0.260 88 G HA3 -0.285 3.683 3.960 0.014 0.000 0.260 88 G C 0.390 175.452 174.900 0.270 0.000 0.977 88 G CA 1.012 46.230 45.100 0.196 0.000 0.641 88 G HN 1.122 nan 8.290 nan 0.000 0.533 89 K N 0.546 121.049 120.400 0.172 0.000 2.253 89 K HA 0.548 4.876 4.320 0.014 0.000 0.277 89 K C -0.210 176.431 176.600 0.070 0.000 1.053 89 K CA -0.983 55.395 56.287 0.152 0.000 0.892 89 K CB 1.714 34.255 32.500 0.069 0.000 1.102 89 K HN 0.008 nan 8.250 nan 0.000 0.469 90 L N 2.272 123.508 121.223 0.022 0.000 2.367 90 L HA 0.228 4.576 4.340 0.014 0.000 0.275 90 L C 0.476 177.230 176.870 -0.193 0.000 1.129 90 L CA 0.706 55.436 54.840 -0.183 0.000 0.839 90 L CB 1.019 42.823 42.059 -0.425 0.000 1.133 90 L HN 0.660 nan 8.230 nan 0.000 0.453 91 T N 5.138 119.559 114.554 -0.222 0.000 2.993 91 T HA 0.663 5.021 4.350 0.014 0.000 0.312 91 T C -1.132 173.418 174.700 -0.250 0.000 1.115 91 T CA -0.407 61.572 62.100 -0.202 0.000 1.027 91 T CB 0.850 69.638 68.868 -0.133 0.000 1.116 91 T HN 0.455 nan 8.240 nan 0.000 0.464 92 I N 3.022 123.444 120.570 -0.247 0.000 2.730 92 I HA 0.762 4.940 4.170 0.014 0.000 0.298 92 I C -1.061 174.885 176.117 -0.284 0.000 1.089 92 I CA -0.390 60.736 61.300 -0.291 0.000 1.041 92 I CB 2.136 39.971 38.000 -0.275 0.000 1.235 92 I HN 0.628 nan 8.210 nan 0.000 0.423 93 S N 5.707 121.152 115.700 -0.425 0.000 2.575 93 S HA 0.728 5.206 4.470 0.014 0.000 0.278 93 S C -1.470 172.824 174.600 -0.511 0.000 1.139 93 S CA -0.331 57.674 58.200 -0.325 0.000 0.954 93 S CB 0.763 63.845 63.200 -0.196 0.000 1.054 93 S HN 0.404 nan 8.310 nan 0.000 0.483 94 F N 3.145 123.122 119.950 0.044 0.000 2.631 94 F HA 0.541 5.075 4.527 0.012 0.000 0.328 94 F C -1.567 174.248 175.800 0.026 0.000 1.067 94 F CA -1.970 56.056 58.000 0.044 0.000 0.969 94 F CB 0.897 39.936 39.000 0.067 0.000 1.332 94 F HN 0.337 nan 8.300 nan 0.000 0.490 95 P HA -0.097 nan 4.420 nan 0.000 0.218 95 P C 0.504 177.864 177.300 0.099 0.000 1.148 95 P CA 1.641 64.810 63.100 0.115 0.000 0.822 95 P CB 0.230 31.979 31.700 0.083 0.000 0.784 96 K N -3.266 117.213 120.400 0.131 0.000 2.374 96 K HA 0.173 4.501 4.320 0.014 0.000 0.202 96 K C -0.380 176.335 176.600 0.192 0.000 1.040 96 K CA -0.133 56.214 56.287 0.101 0.000 1.085 96 K CB 0.698 33.220 32.500 0.036 0.000 0.873 96 K HN 0.167 nan 8.250 nan 0.000 0.539 97 Y N 0.958 121.326 120.300 0.114 0.000 2.441 97 Y HA 0.242 4.800 4.550 0.014 0.000 0.334 97 Y C -1.661 174.337 175.900 0.164 0.000 1.061 97 Y CA -0.770 57.418 58.100 0.146 0.000 1.032 97 Y CB 2.020 40.567 38.460 0.146 0.000 1.266 97 Y HN -0.141 nan 8.280 nan 0.000 0.441 98 Q N 4.544 124.052 119.800 -0.487 0.000 2.359 98 Q HA 0.453 4.801 4.340 0.014 0.000 0.274 98 Q C -1.950 173.722 176.000 -0.547 0.000 1.074 98 Q CA -0.815 54.774 55.803 -0.357 0.000 0.810 98 Q CB 2.446 31.070 28.738 -0.190 0.000 1.342 98 Q HN 0.788 nan 8.270 nan 0.000 0.427 99 Q N 1.428 121.040 119.800 -0.314 0.000 2.331 99 Q HA 0.551 4.899 4.340 0.014 0.000 0.272 99 Q C -1.680 174.219 176.000 -0.169 0.000 1.062 99 Q CA -0.475 55.190 55.803 -0.230 0.000 0.806 99 Q CB 2.565 31.233 28.738 -0.117 0.000 1.312 99 Q HN 0.621 nan 8.270 nan 0.000 0.431 100 T N 2.603 117.076 114.554 -0.134 0.000 2.840 100 T HA 0.497 4.855 4.350 0.014 0.000 0.287 100 T C -1.089 173.575 174.700 -0.059 0.000 0.991 100 T CA -0.400 61.642 62.100 -0.097 0.000 0.964 100 T CB 1.542 70.368 68.868 -0.070 0.000 0.954 100 T HN 0.512 nan 8.240 nan 0.000 0.438 101 T N 3.900 118.431 114.554 -0.039 0.000 2.824 101 T HA 0.633 4.991 4.350 0.014 0.000 0.282 101 T C -0.513 174.331 174.700 0.240 0.000 0.993 101 T CA -0.947 61.197 62.100 0.072 0.000 0.967 101 T CB 1.339 70.225 68.868 0.030 0.000 0.960 101 T HN 0.786 nan 8.240 nan 0.000 0.441 102 E N 2.137 122.479 120.200 0.236 0.000 2.433 102 E HA 0.504 4.862 4.350 0.014 0.000 0.278 102 E C -1.386 175.180 176.600 -0.057 0.000 0.976 102 E CA -1.083 55.427 56.400 0.183 0.000 0.793 102 E CB 1.253 30.999 29.700 0.077 0.000 1.311 102 E HN 0.237 nan 8.360 nan 0.000 0.460 103 I N 1.806 122.206 120.570 -0.284 0.000 2.325 103 I HA 0.304 4.482 4.170 0.014 0.000 0.291 103 I C -0.266 175.773 176.117 -0.129 0.000 1.019 103 I CA -0.312 60.809 61.300 -0.300 0.000 1.302 103 I CB 0.612 38.364 38.000 -0.413 0.000 1.401 103 I HN 0.522 nan 8.210 nan 0.000 0.485 104 S N 4.150 119.805 115.700 -0.077 0.000 2.672 104 S HA 0.588 5.066 4.470 0.014 0.000 0.291 104 S C 0.519 175.115 174.600 -0.007 0.000 1.145 104 S CA 0.068 58.248 58.200 -0.032 0.000 1.013 104 S CB 1.166 64.353 63.200 -0.022 0.000 1.017 104 S HN 1.101 nan 8.310 nan 0.000 0.487 105 G N 2.960 111.761 108.800 0.002 0.000 2.341 105 G HA2 -0.041 3.927 3.960 0.014 0.000 0.292 105 G HA3 -0.041 3.927 3.960 0.014 0.000 0.292 105 G C 1.262 176.185 174.900 0.038 0.000 1.021 105 G CA 0.813 45.922 45.100 0.016 0.000 0.905 105 G HN 2.236 nan 8.290 nan 0.000 0.508 106 G N -1.802 107.027 108.800 0.049 0.000 2.148 106 G HA2 -0.272 3.696 3.960 0.014 0.000 0.254 106 G HA3 -0.272 3.696 3.960 0.014 0.000 0.254 106 G C 0.277 175.315 174.900 0.230 0.000 0.981 106 G CA 1.219 46.385 45.100 0.111 0.000 0.670 106 G HN 1.042 nan 8.290 nan 0.000 0.528 107 K N -0.666 119.818 120.400 0.141 0.000 2.259 107 K HA 0.659 4.987 4.320 0.014 0.000 0.249 107 K C -0.534 176.010 176.600 -0.094 0.000 0.942 107 K CA -1.172 55.205 56.287 0.150 0.000 0.816 107 K CB 2.303 34.856 32.500 0.089 0.000 1.155 107 K HN 0.105 nan 8.250 nan 0.000 0.428 108 L N 3.076 124.132 121.223 -0.279 0.000 2.325 108 L HA 0.213 4.561 4.340 0.014 0.000 0.284 108 L C -1.192 175.589 176.870 -0.148 0.000 1.089 108 L CA -0.105 54.453 54.840 -0.469 0.000 0.836 108 L CB 0.786 42.300 42.059 -0.908 0.000 1.184 108 L HN 0.283 nan 8.230 nan 0.000 0.444 109 V N 5.259 125.125 119.914 -0.080 0.000 2.409 109 V HA 0.445 4.573 4.120 0.014 0.000 0.291 109 V C -0.344 175.755 176.094 0.009 0.000 1.020 109 V CA -0.641 61.645 62.300 -0.022 0.000 0.848 109 V CB 1.473 33.284 31.823 -0.019 0.000 0.990 109 V HN 0.719 nan 8.190 nan 0.000 0.430 110 E N 2.632 122.836 120.200 0.006 0.000 2.145 110 E HA 0.487 4.845 4.350 0.014 0.000 0.262 110 E C -0.869 175.705 176.600 -0.043 0.000 0.883 110 E CA -0.468 55.933 56.400 0.003 0.000 0.748 110 E CB 1.883 31.606 29.700 0.038 0.000 1.140 110 E HN 0.616 nan 8.360 nan 0.000 0.417 111 T N 2.234 116.750 114.554 -0.063 0.000 2.788 111 T HA 0.330 4.688 4.350 0.014 0.000 0.296 111 T C -0.414 174.204 174.700 -0.138 0.000 1.009 111 T CA -0.722 61.322 62.100 -0.092 0.000 0.949 111 T CB 0.751 69.580 68.868 -0.066 0.000 0.946 111 T HN 0.343 nan 8.240 nan 0.000 0.453 112 S N 2.505 118.089 115.700 -0.193 0.000 2.537 112 S HA 0.789 5.267 4.470 0.014 0.000 0.301 112 S C -0.286 174.240 174.600 -0.123 0.000 1.092 112 S CA -0.950 57.100 58.200 -0.248 0.000 1.048 112 S CB 1.698 64.759 63.200 -0.231 0.000 1.053 112 S HN 0.518 nan 8.310 nan 0.000 0.501 113 T N 1.607 116.076 114.554 -0.140 0.000 2.848 113 T HA 0.779 5.137 4.350 0.014 0.000 0.285 113 T C -0.602 174.115 174.700 0.028 0.000 0.995 113 T CA -0.527 61.592 62.100 0.031 0.000 0.970 113 T CB 1.533 70.376 68.868 -0.042 0.000 0.976 113 T HN 0.968 nan 8.240 nan 0.000 0.441 114 A N 2.109 125.025 122.820 0.160 0.000 2.435 114 A HA 0.815 5.143 4.320 0.014 0.000 0.304 114 A C -0.197 177.379 177.584 -0.014 0.000 1.064 114 A CA -0.795 51.289 52.037 0.078 0.000 0.727 114 A CB 1.389 20.366 19.000 -0.040 0.000 1.284 114 A HN 0.671 nan 8.150 nan 0.000 0.415 115 S N 0.308 116.006 115.700 -0.004 0.000 2.525 115 S HA 0.710 5.188 4.470 0.014 0.000 0.278 115 S C 0.541 175.101 174.600 -0.066 0.000 1.234 115 S CA 0.114 58.296 58.200 -0.029 0.000 1.058 115 S CB 1.450 64.645 63.200 -0.009 0.000 0.983 115 S HN 1.244 nan 8.310 nan 0.000 0.495 116 G N 0.470 109.225 108.800 -0.075 0.000 3.222 116 G HA2 0.621 4.589 3.960 0.014 0.000 0.263 116 G HA3 0.621 4.589 3.960 0.014 0.000 0.263 116 G C 0.513 175.378 174.900 -0.059 0.000 1.312 116 G CA -0.180 44.870 45.100 -0.083 0.000 0.934 116 G HN 0.694 nan 8.290 nan 0.000 0.577 117 A N -1.262 121.524 122.820 -0.058 0.000 2.016 117 A HA 0.104 4.432 4.320 0.014 0.000 0.217 117 A C 2.156 179.718 177.584 -0.038 0.000 1.162 117 A CA 1.713 53.723 52.037 -0.044 0.000 0.662 117 A CB -0.282 18.693 19.000 -0.043 0.000 0.812 117 A HN 0.494 nan 8.150 nan 0.000 0.450 118 Q N -0.930 118.844 119.800 -0.043 0.000 2.123 118 Q HA 0.350 4.698 4.340 0.014 0.000 0.199 118 Q C 1.312 177.294 176.000 -0.029 0.000 0.966 118 Q CA 1.245 57.028 55.803 -0.034 0.000 0.845 118 Q CB -0.014 28.701 28.738 -0.038 0.000 0.907 118 Q HN 0.699 nan 8.270 nan 0.000 0.439 119 G N -0.899 107.881 108.800 -0.033 0.000 2.458 119 G HA2 0.113 4.081 3.960 0.014 0.000 0.066 119 G HA3 0.113 4.081 3.960 0.014 0.000 0.066 119 G C -0.975 173.908 174.900 -0.029 0.000 0.986 119 G CA -0.219 44.866 45.100 -0.024 0.000 1.131 119 G HN 0.238 nan 8.290 nan 0.000 0.453 120 T N -1.659 112.884 114.554 -0.018 0.000 2.916 120 T HA 0.923 5.282 4.350 0.014 0.000 0.292 120 T C -0.339 174.363 174.700 0.003 0.000 1.055 120 T CA 0.351 62.443 62.100 -0.013 0.000 1.009 120 T CB 1.944 70.814 68.868 0.004 0.000 1.118 120 T HN 2.164 nan 8.240 nan 0.000 0.497 121 A N 1.019 123.855 122.820 0.026 0.000 2.498 121 A HA 0.791 5.119 4.320 0.014 0.000 0.298 121 A C -1.091 176.672 177.584 0.299 0.000 1.075 121 A CA -0.830 51.279 52.037 0.120 0.000 0.714 121 A CB 1.880 20.923 19.000 0.072 0.000 1.299 121 A HN 0.923 nan 8.150 nan 0.000 0.407 122 V N 1.813 121.886 119.914 0.265 0.000 2.495 122 V HA 0.572 4.701 4.120 0.014 0.000 0.298 122 V C -0.869 175.277 176.094 0.086 0.000 1.031 122 V CA -0.487 61.917 62.300 0.174 0.000 0.871 122 V CB 1.379 33.240 31.823 0.063 0.000 0.988 122 V HN 0.840 nan 8.190 nan 0.000 0.432 123 L N 6.172 127.282 121.223 -0.187 0.000 2.333 123 L HA 0.740 5.088 4.340 0.014 0.000 0.280 123 L C -0.660 176.098 176.870 -0.187 0.000 1.004 123 L CA -0.065 54.591 54.840 -0.307 0.000 0.820 123 L CB 1.913 43.461 42.059 -0.852 0.000 1.247 123 L HN 0.433 nan 8.230 nan 0.000 0.416 124 V N 5.999 125.862 119.914 -0.085 0.000 2.313 124 V HA 0.537 4.665 4.120 0.014 0.000 0.278 124 V C 0.058 176.132 176.094 -0.034 0.000 1.017 124 V CA -0.564 61.703 62.300 -0.055 0.000 0.823 124 V CB 1.026 32.834 31.823 -0.026 0.000 1.010 124 V HN 0.696 nan 8.190 nan 0.000 0.443 125 R N 2.739 123.218 120.500 -0.035 0.000 2.346 125 R HA 0.674 5.023 4.340 0.014 0.000 0.311 125 R C -0.519 175.779 176.300 -0.004 0.000 0.983 125 R CA -0.417 55.676 56.100 -0.012 0.000 0.880 125 R CB 1.752 32.054 30.300 0.003 0.000 1.100 125 R HN 0.599 nan 8.270 nan 0.000 0.453 126 T N 1.413 115.966 114.554 -0.001 0.000 2.809 126 T HA 0.322 4.680 4.350 0.014 0.000 0.284 126 T C -0.499 174.216 174.700 0.025 0.000 0.992 126 T CA -0.531 61.574 62.100 0.007 0.000 0.957 126 T CB 1.613 70.486 68.868 0.009 0.000 0.942 126 T HN 0.384 nan 8.240 nan 0.000 0.439 127 S N 2.907 118.637 115.700 0.051 0.000 2.503 127 S HA 0.502 4.981 4.470 0.014 0.000 0.301 127 S C -0.094 174.650 174.600 0.240 0.000 1.087 127 S CA -1.151 57.124 58.200 0.125 0.000 1.042 127 S CB 1.221 64.519 63.200 0.164 0.000 1.043 127 S HN 0.769 nan 8.310 nan 0.000 0.489 128 K N 0.882 121.406 120.400 0.207 0.000 2.118 128 K HA 0.492 4.820 4.320 0.014 0.000 0.267 128 K C -0.605 176.107 176.600 0.186 0.000 0.991 128 K CA -0.902 55.507 56.287 0.203 0.000 0.916 128 K CB 0.696 33.241 32.500 0.075 0.000 1.041 128 K HN 0.193 nan 8.250 nan 0.000 0.455 129 K N 2.052 122.459 120.400 0.012 0.000 2.451 129 K HA -0.012 4.316 4.320 0.014 0.000 0.280 129 K C -0.049 176.394 176.600 -0.262 0.000 1.020 129 K CA -0.223 55.803 56.287 -0.435 0.000 1.008 129 K CB 0.495 32.675 32.500 -0.532 0.000 0.917 129 K HN 0.592 nan 8.250 nan 0.000 0.478 130 V N 0.000 119.738 119.914 -0.293 0.000 2.409 130 V HA 0.000 4.128 4.120 0.014 0.000 0.244 130 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 130 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556