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 1n36_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.194 176.600 -0.676 0.000 1.382 2 E CA 0.000 56.164 56.400 -0.393 0.000 0.976 2 E CB 0.000 29.551 29.700 -0.249 0.000 0.812 3 Q N 0.280 119.715 119.800 -0.608 0.000 2.345 3 Q HA 0.515 4.855 4.340 -0.000 0.000 0.268 3 Q C -1.307 174.414 176.000 -0.464 0.000 1.054 3 Q CA -0.473 54.987 55.803 -0.572 0.000 0.835 3 Q CB 1.437 30.001 28.738 -0.289 0.000 1.339 3 Q HN 0.141 nan 8.270 nan 0.000 0.447 4 Y N 0.579 120.925 120.300 0.078 0.000 2.715 4 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 4 Y C -0.897 175.198 175.900 0.325 0.000 1.197 4 Y CA -1.051 57.178 58.100 0.216 0.000 1.079 4 Y CB 1.962 40.610 38.460 0.313 0.000 1.298 4 Y HN 0.626 nan 8.280 nan 0.000 0.477 5 Y N -0.993 119.539 120.300 0.387 0.000 2.805 5 Y HA 0.758 5.308 4.550 -0.000 0.000 0.323 5 Y C -0.613 175.438 175.900 0.252 0.000 1.279 5 Y CA -1.287 57.003 58.100 0.317 0.000 1.103 5 Y CB 2.762 41.378 38.460 0.259 0.000 1.324 5 Y HN 0.725 nan 8.280 nan 0.000 0.498 6 G N 2.326 111.103 108.800 -0.038 0.000 2.509 6 G HA2 0.181 4.141 3.960 -0.000 0.000 0.216 6 G HA3 0.181 4.141 3.960 -0.000 0.000 0.216 6 G C -1.233 173.464 174.900 -0.338 0.000 3.092 6 G CA -0.633 44.339 45.100 -0.214 0.000 0.700 6 G HN 0.528 nan 8.290 nan 0.000 0.451 7 T N 0.290 114.490 114.554 -0.591 0.000 2.689 7 T HA 0.706 5.056 4.350 -0.000 0.000 0.308 7 T C 0.824 175.441 174.700 -0.137 0.000 1.021 7 T CA 0.654 62.568 62.100 -0.310 0.000 0.973 7 T CB 1.357 70.067 68.868 -0.264 0.000 1.113 7 T HN 1.657 nan 8.240 nan 0.000 0.522 8 G N 0.415 109.170 108.800 -0.075 0.000 2.524 8 G HA2 0.494 4.454 3.960 -0.000 0.000 0.306 8 G HA3 0.494 4.454 3.960 -0.000 0.000 0.306 8 G C -1.392 173.495 174.900 -0.021 0.000 1.420 8 G CA -0.795 44.280 45.100 -0.042 0.000 1.086 8 G HN 0.514 nan 8.290 nan 0.000 0.591 9 R N 1.014 121.506 120.500 -0.014 0.000 2.750 9 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 9 R C -0.882 175.419 176.300 0.002 0.000 0.972 9 R CA -1.095 55.003 56.100 -0.003 0.000 0.912 9 R CB 2.566 32.865 30.300 -0.002 0.000 1.187 9 R HN 0.408 nan 8.270 nan 0.000 0.464 10 R N 1.777 122.282 120.500 0.008 0.000 2.808 10 R HA 0.061 4.401 4.340 -0.000 0.000 0.254 10 R C -0.779 175.529 176.300 0.014 0.000 1.145 10 R CA -0.582 55.524 56.100 0.010 0.000 1.066 10 R CB 0.870 31.176 30.300 0.011 0.000 1.268 10 R HN 0.679 nan 8.270 nan 0.000 0.447 11 K N 2.440 122.846 120.400 0.011 0.000 3.104 11 K HA -0.261 4.059 4.320 -0.000 0.000 0.285 11 K C -0.868 175.739 176.600 0.013 0.000 1.136 11 K CA 1.974 58.268 56.287 0.011 0.000 0.842 11 K CB -0.698 31.810 32.500 0.013 0.000 1.217 11 K HN 0.915 nan 8.250 nan 0.000 0.467 12 E N -2.369 117.838 120.200 0.012 0.000 3.047 12 E HA -0.113 4.237 4.350 -0.000 0.000 0.202 12 E C -1.291 175.320 176.600 0.017 0.000 1.286 12 E CA 0.634 57.041 56.400 0.013 0.000 0.784 12 E CB -1.405 28.302 29.700 0.011 0.000 1.125 12 E HN 0.589 nan 8.360 nan 0.000 0.417 13 A N 2.223 125.053 122.820 0.017 0.000 2.562 13 A HA 0.452 4.772 4.320 -0.000 0.000 0.297 13 A C -0.063 177.529 177.584 0.013 0.000 1.100 13 A CA -0.167 51.883 52.037 0.022 0.000 0.914 13 A CB 0.365 19.387 19.000 0.037 0.000 1.490 13 A HN 0.966 nan 8.150 nan 0.000 0.391 14 V N -0.042 119.876 119.914 0.007 0.000 2.999 14 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 14 V C 0.498 176.584 176.094 -0.014 0.000 1.084 14 V CA 0.502 62.802 62.300 -0.001 0.000 1.155 14 V CB 1.291 33.115 31.823 0.001 0.000 0.975 14 V HN 2.351 nan 8.190 nan 0.000 0.490 15 A N 4.164 126.970 122.820 -0.023 0.000 2.503 15 A HA 0.437 4.757 4.320 -0.000 0.000 0.275 15 A C -0.002 177.549 177.584 -0.054 0.000 1.339 15 A CA -0.814 51.196 52.037 -0.046 0.000 0.984 15 A CB 0.201 19.188 19.000 -0.022 0.000 1.382 15 A HN 1.190 nan 8.150 nan 0.000 0.609 16 R N 0.650 121.112 120.500 -0.064 0.000 2.623 16 R HA 0.338 4.678 4.340 -0.000 0.000 0.271 16 R C -0.652 175.592 176.300 -0.094 0.000 1.043 16 R CA -0.079 56.021 56.100 0.000 0.000 1.083 16 R CB 0.151 30.521 30.300 0.117 0.000 0.974 16 R HN 0.465 nan 8.270 nan 0.000 0.436 17 V N 4.890 124.844 119.914 0.066 0.000 2.205 17 V HA 0.224 4.344 4.120 -0.000 0.000 0.263 17 V C 0.422 176.694 176.094 0.297 0.000 1.138 17 V CA -0.762 61.590 62.300 0.087 0.000 1.059 17 V CB -1.025 30.847 31.823 0.082 0.000 1.232 17 V HN 0.588 nan 8.190 nan 0.000 0.469 18 F N 2.491 122.607 119.950 0.276 0.000 2.650 18 F HA 0.151 4.678 4.527 -0.000 0.000 0.355 18 F C 0.312 176.248 175.800 0.226 0.000 1.163 18 F CA 0.252 58.399 58.000 0.245 0.000 1.374 18 F CB 0.462 39.608 39.000 0.245 0.000 1.065 18 F HN 0.270 nan 8.300 nan 0.000 0.616 19 L N 2.810 124.273 121.223 0.400 0.000 2.710 19 L HA 0.311 4.651 4.340 -0.000 0.000 0.262 19 L C -0.932 176.010 176.870 0.119 0.000 0.940 19 L CA -0.314 54.703 54.840 0.295 0.000 0.944 19 L CB 1.481 43.780 42.059 0.400 0.000 1.348 19 L HN 0.552 nan 8.230 nan 0.000 0.425 20 R N 4.683 125.199 120.500 0.028 0.000 2.868 20 R HA 0.376 4.716 4.340 -0.000 0.000 0.289 20 R C -2.383 173.852 176.300 -0.107 0.000 1.443 20 R CA -1.608 54.407 56.100 -0.141 0.000 1.651 20 R CB 0.546 30.760 30.300 -0.143 0.000 1.242 20 R HN 0.312 nan 8.270 nan 0.000 0.621 21 P HA -0.306 nan 4.420 nan 0.000 0.297 21 P C 0.946 178.155 177.300 -0.152 0.000 1.921 21 P CA 2.106 65.108 63.100 -0.163 0.000 1.692 21 P CB 0.391 31.788 31.700 -0.505 0.000 0.377 22 G N -1.986 106.704 108.800 -0.183 0.000 2.313 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 22 G C 0.502 175.406 174.900 0.007 0.000 1.023 22 G CA 0.650 45.696 45.100 -0.090 0.000 0.626 22 G HN 0.726 nan 8.290 nan 0.000 0.503 23 N N -1.839 116.893 118.700 0.053 0.000 2.505 23 N HA 0.440 5.180 4.740 -0.000 0.000 0.240 23 N C 0.630 176.211 175.510 0.119 0.000 1.677 23 N CA 0.563 53.665 53.050 0.086 0.000 1.492 23 N CB 0.329 38.848 38.487 0.054 0.000 0.839 23 N HN 1.287 nan 8.380 nan 0.000 1.028 24 G N 1.650 110.502 108.800 0.086 0.000 2.519 24 G HA2 0.012 3.972 3.960 -0.000 0.000 0.229 24 G HA3 0.012 3.972 3.960 -0.000 0.000 0.229 24 G C -1.562 173.351 174.900 0.020 0.000 1.333 24 G CA -0.612 44.532 45.100 0.074 0.000 0.939 24 G HN 0.129 nan 8.290 nan 0.000 0.501 25 K N 0.994 121.423 120.400 0.049 0.000 2.310 25 K HA 0.532 4.852 4.320 -0.000 0.000 0.290 25 K C 0.780 177.422 176.600 0.070 0.000 1.077 25 K CA -0.294 56.026 56.287 0.054 0.000 0.922 25 K CB 1.522 34.069 32.500 0.078 0.000 1.057 25 K HN 0.166 nan 8.250 nan 0.000 0.479 26 V N 2.801 122.741 119.914 0.043 0.000 2.811 26 V HA 0.146 4.266 4.120 -0.000 0.000 0.302 26 V C 0.611 176.773 176.094 0.114 0.000 1.063 26 V CA -0.001 62.344 62.300 0.076 0.000 1.088 26 V CB 1.180 33.074 31.823 0.118 0.000 0.982 26 V HN 0.949 nan 8.190 nan 0.000 0.485 27 T N 0.247 114.805 114.554 0.006 0.000 3.839 27 T HA 0.276 4.626 4.350 -0.000 0.000 0.230 27 T C -0.604 173.959 174.700 -0.229 0.000 1.095 27 T CA -0.429 61.647 62.100 -0.039 0.000 1.470 27 T CB -0.029 68.883 68.868 0.073 0.000 0.881 27 T HN 0.227 nan 8.240 nan 0.000 0.637 28 V N 2.504 122.276 119.914 -0.236 0.000 2.493 28 V HA 0.083 4.203 4.120 -0.000 0.000 0.292 28 V C 0.766 176.607 176.094 -0.422 0.000 1.016 28 V CA -0.263 61.769 62.300 -0.447 0.000 1.097 28 V CB -0.834 30.563 31.823 -0.710 0.000 0.947 28 V HN 0.849 nan 8.190 nan 0.000 0.479 29 N N 4.420 122.906 118.700 -0.357 0.000 2.696 29 N HA -0.226 4.514 4.740 -0.000 0.000 0.254 29 N C 0.803 176.250 175.510 -0.104 0.000 0.988 29 N CA 1.706 54.633 53.050 -0.205 0.000 0.775 29 N CB -1.000 37.343 38.487 -0.240 0.000 0.933 29 N HN 1.422 nan 8.380 nan 0.000 0.539 30 G N -0.677 108.083 108.800 -0.067 0.000 2.826 30 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 30 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 30 G C -0.979 173.917 174.900 -0.006 0.000 1.296 30 G CA -0.151 44.947 45.100 -0.004 0.000 1.001 30 G HN 0.477 nan 8.290 nan 0.000 0.576 31 Q N 1.463 121.273 119.800 0.018 0.000 2.838 31 Q HA -0.070 4.270 4.340 -0.000 0.000 0.154 31 Q C 0.385 176.420 176.000 0.058 0.000 1.440 31 Q CA 1.096 56.922 55.803 0.039 0.000 0.571 31 Q CB -0.552 28.220 28.738 0.056 0.000 0.748 31 Q HN 0.828 nan 8.270 nan 0.000 0.352 32 D N 0.668 121.123 120.400 0.091 0.000 2.429 32 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 32 D C 0.646 177.096 176.300 0.251 0.000 1.202 32 D CA -0.094 53.999 54.000 0.155 0.000 0.879 32 D CB 0.410 41.300 40.800 0.150 0.000 1.212 32 D HN 0.325 nan 8.370 nan 0.000 0.465 33 F N 2.433 122.484 119.950 0.168 0.000 2.180 33 F HA -0.351 4.176 4.527 -0.000 0.000 0.286 33 F C 1.173 177.201 175.800 0.380 0.000 1.130 33 F CA 2.444 60.644 58.000 0.334 0.000 1.318 33 F CB -1.043 38.085 39.000 0.213 0.000 0.910 33 F HN 0.584 nan 8.300 nan 0.000 0.528 34 N N 0.364 119.137 118.700 0.122 0.000 3.210 34 N HA 0.081 4.821 4.740 -0.000 0.000 0.314 34 N C 0.615 176.142 175.510 0.028 0.000 1.291 34 N CA 0.508 53.541 53.050 -0.028 0.000 1.202 34 N CB 0.154 38.634 38.487 -0.012 0.000 1.475 34 N HN 0.460 nan 8.380 nan 0.000 0.554 35 E N -0.713 119.515 120.200 0.046 0.000 2.662 35 E HA -0.031 4.319 4.350 -0.000 0.000 0.205 35 E C 0.781 177.360 176.600 -0.034 0.000 1.003 35 E CA -0.183 56.225 56.400 0.013 0.000 1.685 35 E CB -0.298 29.424 29.700 0.036 0.000 2.386 35 E HN 0.287 nan 8.360 nan 0.000 1.092 36 Y N 0.915 121.078 120.300 -0.228 0.000 2.109 36 Y HA 0.104 4.654 4.550 -0.000 0.000 0.281 36 Y C 0.170 175.852 175.900 -0.364 0.000 1.113 36 Y CA 1.480 59.320 58.100 -0.434 0.000 1.098 36 Y CB -0.083 37.852 38.460 -0.874 0.000 0.996 36 Y HN -0.026 nan 8.280 nan 0.000 0.485 37 F N 2.047 121.890 119.950 -0.179 0.000 2.406 37 F HA 0.336 4.863 4.527 -0.000 0.000 0.358 37 F C 0.153 175.814 175.800 -0.232 0.000 1.161 37 F CA -1.631 56.211 58.000 -0.264 0.000 1.185 37 F CB -0.545 38.363 39.000 -0.154 0.000 1.421 37 F HN -0.043 nan 8.300 nan 0.000 0.576 38 Q N 2.912 122.686 119.800 -0.044 0.000 2.504 38 Q HA -0.017 4.323 4.340 -0.000 0.000 0.263 38 Q C 1.528 177.495 176.000 -0.054 0.000 1.343 38 Q CA 0.860 56.631 55.803 -0.053 0.000 0.924 38 Q CB -0.353 28.342 28.738 -0.072 0.000 1.551 38 Q HN 1.080 nan 8.270 nan 0.000 0.520 39 G N 2.309 111.063 108.800 -0.075 0.000 2.468 39 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.311 39 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.311 39 G C 0.339 175.190 174.900 -0.082 0.000 0.942 39 G CA 0.692 45.734 45.100 -0.096 0.000 0.893 39 G HN 0.627 nan 8.290 nan 0.000 0.513 40 L N -2.529 118.647 121.223 -0.080 0.000 2.433 40 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 40 L C 1.852 178.674 176.870 -0.079 0.000 1.128 40 L CA -1.097 53.704 54.840 -0.066 0.000 0.875 40 L CB 0.658 42.686 42.059 -0.052 0.000 1.171 40 L HN -0.089 nan 8.230 nan 0.000 0.463 41 V N 1.806 121.684 119.914 -0.061 0.000 2.356 41 V HA -0.374 3.746 4.120 -0.000 0.000 0.267 41 V C 2.441 178.496 176.094 -0.066 0.000 1.133 41 V CA 2.102 64.369 62.300 -0.055 0.000 1.116 41 V CB -0.882 30.918 31.823 -0.038 0.000 0.735 41 V HN 0.913 nan 8.190 nan 0.000 0.455 42 R N -0.705 119.754 120.500 -0.069 0.000 2.319 42 R HA 0.224 4.564 4.340 -0.000 0.000 0.204 42 R C 1.732 177.961 176.300 -0.119 0.000 0.954 42 R CA 0.797 56.851 56.100 -0.076 0.000 1.066 42 R CB -0.192 30.076 30.300 -0.053 0.000 0.991 42 R HN 0.611 nan 8.270 nan 0.000 0.486 43 A N -0.265 122.451 122.820 -0.174 0.000 2.220 43 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 43 A C 1.457 178.894 177.584 -0.246 0.000 1.176 43 A CA -0.020 51.820 52.037 -0.329 0.000 0.834 43 A CB 0.436 19.137 19.000 -0.499 0.000 0.868 43 A HN 0.099 nan 8.150 nan 0.000 0.488 44 V N -0.311 119.535 119.914 -0.114 0.000 3.415 44 V HA 0.370 4.490 4.120 -0.000 0.000 0.325 44 V C 1.503 177.576 176.094 -0.035 0.000 1.313 44 V CA 1.034 63.345 62.300 0.018 0.000 1.228 44 V CB -0.137 31.693 31.823 0.012 0.000 1.131 44 V HN 0.521 nan 8.190 nan 0.000 0.433 45 A N -0.582 122.181 122.820 -0.095 0.000 2.167 45 A HA 0.498 4.818 4.320 -0.000 0.000 0.208 45 A C 2.181 179.637 177.584 -0.213 0.000 1.198 45 A CA 0.959 52.902 52.037 -0.157 0.000 0.863 45 A CB -0.093 18.821 19.000 -0.144 0.000 0.904 45 A HN 0.673 nan 8.150 nan 0.000 0.484 46 A N 0.501 123.226 122.820 -0.158 0.000 1.902 46 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 46 A C 1.867 179.344 177.584 -0.180 0.000 1.181 46 A CA 1.475 53.419 52.037 -0.155 0.000 0.623 46 A CB -0.593 18.348 19.000 -0.099 0.000 0.818 46 A HN 0.474 nan 8.150 nan 0.000 0.443 47 L N -0.621 120.502 121.223 -0.167 0.000 2.554 47 L HA 0.002 4.342 4.340 -0.000 0.000 0.226 47 L C 2.109 178.872 176.870 -0.179 0.000 1.137 47 L CA 0.785 55.514 54.840 -0.186 0.000 0.863 47 L CB -0.504 41.407 42.059 -0.246 0.000 0.985 47 L HN 0.403 nan 8.230 nan 0.000 0.451 48 E N 2.049 122.114 120.200 -0.224 0.000 2.169 48 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 48 E C -0.526 175.948 176.600 -0.210 0.000 1.016 48 E CA 2.089 58.339 56.400 -0.250 0.000 0.817 48 E CB -1.010 28.439 29.700 -0.418 0.000 0.736 48 E HN 0.338 nan 8.360 nan 0.000 0.462 49 P HA -0.132 nan 4.420 nan 0.000 0.217 49 P C 0.898 178.169 177.300 -0.047 0.000 1.150 49 P CA 1.125 64.217 63.100 -0.014 0.000 0.832 49 P CB -0.063 31.615 31.700 -0.037 0.000 0.787 50 L N -0.813 120.349 121.223 -0.101 0.000 2.650 50 L HA 0.092 4.432 4.340 -0.000 0.000 0.235 50 L C 2.408 179.217 176.870 -0.101 0.000 1.149 50 L CA 0.991 55.756 54.840 -0.125 0.000 0.887 50 L CB -0.944 41.053 42.059 -0.104 0.000 1.021 50 L HN -0.160 nan 8.230 nan 0.000 0.441 51 R N -0.317 120.141 120.500 -0.071 0.000 2.334 51 R HA 0.351 4.691 4.340 -0.000 0.000 0.212 51 R C 1.084 177.362 176.300 -0.035 0.000 0.897 51 R CA 0.540 56.615 56.100 -0.042 0.000 1.056 51 R CB 0.406 30.690 30.300 -0.027 0.000 1.046 51 R HN 0.231 nan 8.270 nan 0.000 0.513 52 A N 0.691 123.479 122.820 -0.053 0.000 2.676 52 A HA 0.246 4.566 4.320 -0.000 0.000 0.297 52 A C 0.867 178.346 177.584 -0.175 0.000 1.132 52 A CA -0.287 51.709 52.037 -0.070 0.000 0.972 52 A CB 0.302 19.288 19.000 -0.024 0.000 1.197 52 A HN 0.118 nan 8.150 nan 0.000 0.524 53 V N -5.756 114.030 119.914 -0.214 0.000 3.363 53 V HA 0.240 4.360 4.120 -0.000 0.000 0.270 53 V C 0.390 176.403 176.094 -0.136 0.000 1.667 53 V CA 0.565 62.639 62.300 -0.377 0.000 1.034 53 V CB -0.162 31.215 31.823 -0.743 0.000 0.857 53 V HN 0.268 nan 8.190 nan 0.000 0.410 54 D N 0.534 120.890 120.400 -0.073 0.000 3.046 54 D HA -0.269 4.371 4.640 -0.000 0.000 0.210 54 D C 1.495 177.829 176.300 0.058 0.000 1.124 54 D CA 1.314 55.319 54.000 0.009 0.000 0.986 54 D CB -0.997 39.829 40.800 0.043 0.000 1.118 54 D HN 0.814 nan 8.370 nan 0.000 0.416 55 A N 0.549 123.367 122.820 -0.002 0.000 1.858 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 55 A C 2.250 179.927 177.584 0.156 0.000 1.190 55 A CA 1.847 53.901 52.037 0.028 0.000 0.617 55 A CB -0.444 18.195 19.000 -0.602 0.000 0.827 55 A HN 0.413 nan 8.150 nan 0.000 0.443 56 L N -1.129 120.117 121.223 0.039 0.000 2.542 56 L HA -0.349 3.991 4.340 -0.000 0.000 0.239 56 L C 1.676 178.615 176.870 0.116 0.000 1.492 56 L CA 2.175 57.046 54.840 0.052 0.000 0.776 56 L CB -0.927 41.143 42.059 0.017 0.000 1.200 56 L HN 0.432 nan 8.230 nan 0.000 0.399 57 G N -1.074 107.791 108.800 0.108 0.000 3.471 57 G HA2 0.304 4.264 3.960 -0.000 0.000 0.254 57 G HA3 0.304 4.264 3.960 -0.000 0.000 0.254 57 G C 0.693 175.680 174.900 0.145 0.000 1.199 57 G CA 0.192 45.355 45.100 0.106 0.000 1.683 57 G HN 0.632 nan 8.290 nan 0.000 0.625 58 R N -0.827 119.820 120.500 0.244 0.000 2.425 58 R HA 0.111 4.451 4.340 -0.000 0.000 0.299 58 R C -0.846 175.605 176.300 0.252 0.000 0.830 58 R CA -0.251 56.001 56.100 0.254 0.000 1.052 58 R CB 0.487 30.983 30.300 0.326 0.000 1.747 58 R HN 0.217 nan 8.270 nan 0.000 0.472 59 F N 1.931 121.934 119.950 0.088 0.000 2.710 59 F HA 0.288 4.815 4.527 -0.000 0.000 0.345 59 F C -0.088 175.770 175.800 0.097 0.000 1.362 59 F CA -1.404 56.667 58.000 0.118 0.000 1.175 59 F CB 0.649 39.754 39.000 0.176 0.000 1.561 59 F HN -0.225 nan 8.300 nan 0.000 0.593 60 D N 2.166 122.653 120.400 0.146 0.000 2.563 60 D HA 0.318 4.958 4.640 -0.000 0.000 0.229 60 D C 0.128 176.523 176.300 0.159 0.000 1.159 60 D CA 0.926 54.995 54.000 0.115 0.000 0.869 60 D CB 1.103 41.934 40.800 0.052 0.000 1.203 60 D HN 0.491 nan 8.370 nan 0.000 0.478 61 A N 1.920 124.836 122.820 0.161 0.000 2.609 61 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 61 A C -1.894 175.846 177.584 0.260 0.000 1.096 61 A CA -0.720 51.447 52.037 0.217 0.000 0.684 61 A CB 1.419 20.538 19.000 0.198 0.000 1.282 61 A HN 0.441 nan 8.150 nan 0.000 0.412 62 Y N 1.585 122.003 120.300 0.196 0.000 2.447 62 Y HA 0.669 5.219 4.550 -0.000 0.000 0.325 62 Y C -1.040 174.931 175.900 0.118 0.000 0.976 62 Y CA -0.792 57.419 58.100 0.185 0.000 1.280 62 Y CB 0.610 39.244 38.460 0.290 0.000 1.104 62 Y HN 0.526 nan 8.280 nan 0.000 0.486 63 I N 6.159 126.548 120.570 -0.301 0.000 2.336 63 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 63 I C -0.151 175.645 176.117 -0.536 0.000 0.991 63 I CA -0.126 60.981 61.300 -0.322 0.000 1.227 63 I CB 1.533 39.480 38.000 -0.088 0.000 1.366 63 I HN 0.566 nan 8.210 nan 0.000 0.466 64 T N 5.255 119.515 114.554 -0.490 0.000 2.896 64 T HA 0.728 5.078 4.350 -0.000 0.000 0.297 64 T C -1.122 173.405 174.700 -0.287 0.000 1.108 64 T CA -0.560 61.280 62.100 -0.433 0.000 1.004 64 T CB 2.593 71.234 68.868 -0.377 0.000 1.159 64 T HN 0.406 nan 8.240 nan 0.000 0.499 65 V N 2.069 121.820 119.914 -0.271 0.000 3.216 65 V HA 0.818 4.938 4.120 -0.000 0.000 0.273 65 V C -2.404 173.598 176.094 -0.154 0.000 1.664 65 V CA -0.860 61.336 62.300 -0.174 0.000 1.021 65 V CB 2.132 33.885 31.823 -0.118 0.000 1.250 65 V HN 1.115 nan 8.190 nan 0.000 0.463 66 R N 3.717 124.179 120.500 -0.064 0.000 3.170 66 R HA 0.611 4.951 4.340 -0.000 0.000 0.257 66 R C -0.490 175.813 176.300 0.006 0.000 1.139 66 R CA 0.036 56.125 56.100 -0.019 0.000 1.158 66 R CB 0.726 31.009 30.300 -0.029 0.000 1.269 66 R HN 2.090 nan 8.270 nan 0.000 0.459 67 G N -0.089 108.726 108.800 0.026 0.000 4.496 67 G HA2 0.409 4.369 3.960 -0.000 0.000 0.211 67 G HA3 0.409 4.369 3.960 -0.000 0.000 0.211 67 G C 0.372 175.287 174.900 0.025 0.000 0.831 67 G CA 0.421 45.534 45.100 0.022 0.000 0.815 67 G HN 1.311 nan 8.290 nan 0.000 0.528 68 G N -0.726 108.094 108.800 0.032 0.000 3.620 68 G HA2 0.499 4.459 3.960 -0.000 0.000 0.112 68 G HA3 0.499 4.459 3.960 -0.000 0.000 0.112 68 G C 0.323 175.241 174.900 0.028 0.000 2.274 68 G CA 0.727 45.842 45.100 0.026 0.000 1.052 68 G HN 1.454 nan 8.290 nan 0.000 0.298 69 G N -0.038 108.784 108.800 0.036 0.000 2.731 69 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 69 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 69 G C 0.231 175.162 174.900 0.052 0.000 1.424 69 G CA 0.155 45.273 45.100 0.031 0.000 1.029 69 G HN 0.374 nan 8.290 nan 0.000 0.518 70 K N 0.749 121.174 120.400 0.042 0.000 2.152 70 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 70 K C 2.881 179.533 176.600 0.087 0.000 1.048 70 K CA 1.749 58.081 56.287 0.075 0.000 0.933 70 K CB 0.012 32.494 32.500 -0.030 0.000 0.721 70 K HN 0.551 nan 8.250 nan 0.000 0.447 71 S N 0.580 116.304 115.700 0.041 0.000 2.374 71 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 71 S C 2.198 176.821 174.600 0.039 0.000 1.037 71 S CA 1.471 59.689 58.200 0.029 0.000 1.024 71 S CB -0.768 62.438 63.200 0.010 0.000 0.861 71 S HN 0.397 nan 8.310 nan 0.000 0.456 72 G N 0.804 109.630 108.800 0.045 0.000 2.394 72 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 72 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 72 G C 1.528 176.467 174.900 0.066 0.000 1.176 72 G CA 0.613 45.739 45.100 0.042 0.000 0.786 72 G HN 0.627 nan 8.290 nan 0.000 0.533 73 Q N -0.033 119.831 119.800 0.108 0.000 2.133 73 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 73 Q C 2.459 178.564 176.000 0.174 0.000 0.991 73 Q CA 1.270 57.167 55.803 0.158 0.000 0.867 73 Q CB -0.333 28.556 28.738 0.251 0.000 0.911 73 Q HN 0.530 nan 8.270 nan 0.000 0.417 74 I N 0.733 121.400 120.570 0.162 0.000 2.700 74 I HA -0.226 3.944 4.170 -0.000 0.000 0.261 74 I C 1.318 177.432 176.117 -0.006 0.000 1.219 74 I CA 0.763 62.096 61.300 0.055 0.000 1.463 74 I CB -0.148 37.828 38.000 -0.040 0.000 1.092 74 I HN 0.187 nan 8.210 nan 0.000 0.452 75 D N 0.472 120.879 120.400 0.013 0.000 2.394 75 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 75 D C 2.269 178.569 176.300 -0.001 0.000 0.990 75 D CA 0.910 54.902 54.000 -0.012 0.000 0.902 75 D CB 0.212 41.009 40.800 -0.004 0.000 1.038 75 D HN 0.229 nan 8.370 nan 0.000 0.499 76 A N 1.737 124.571 122.820 0.024 0.000 1.851 76 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 76 A C 2.313 179.903 177.584 0.010 0.000 1.195 76 A CA 1.108 53.156 52.037 0.019 0.000 0.622 76 A CB -0.913 18.106 19.000 0.032 0.000 0.831 76 A HN 0.134 nan 8.150 nan 0.000 0.444 77 I N -0.047 120.541 120.570 0.030 0.000 2.163 77 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 77 I C 2.492 178.604 176.117 -0.009 0.000 1.085 77 I CA 2.019 63.332 61.300 0.022 0.000 1.347 77 I CB -0.462 37.586 38.000 0.079 0.000 1.044 77 I HN 0.513 nan 8.210 nan 0.000 0.408 78 K N 1.654 122.038 120.400 -0.027 0.000 2.137 78 K HA -0.293 4.027 4.320 -0.000 0.000 0.216 78 K C 2.143 178.706 176.600 -0.061 0.000 1.052 78 K CA 1.994 58.234 56.287 -0.079 0.000 0.939 78 K CB -0.480 31.957 32.500 -0.105 0.000 0.724 78 K HN 0.307 nan 8.250 nan 0.000 0.465 79 L N 0.150 121.354 121.223 -0.032 0.000 1.976 79 L HA -0.239 4.101 4.340 -0.000 0.000 0.223 79 L C 2.624 179.482 176.870 -0.021 0.000 1.081 79 L CA 2.041 56.870 54.840 -0.018 0.000 0.784 79 L CB -0.996 41.050 42.059 -0.021 0.000 0.896 79 L HN 0.647 nan 8.230 nan 0.000 0.438 80 G N -0.001 108.783 108.800 -0.028 0.000 2.418 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 80 G C 1.373 176.285 174.900 0.020 0.000 1.158 80 G CA 0.963 46.053 45.100 -0.017 0.000 0.771 80 G HN 0.553 nan 8.290 nan 0.000 0.545 81 I N 0.207 120.780 120.570 0.004 0.000 2.850 81 I HA 0.082 4.252 4.170 -0.000 0.000 0.266 81 I C 2.469 178.574 176.117 -0.020 0.000 1.257 81 I CA 0.924 62.222 61.300 -0.003 0.000 1.465 81 I CB -0.174 37.796 38.000 -0.050 0.000 1.091 81 I HN 0.210 nan 8.210 nan 0.000 0.467 82 A N 0.811 123.623 122.820 -0.012 0.000 2.259 82 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 82 A C 2.371 179.968 177.584 0.022 0.000 1.209 82 A CA -0.130 51.916 52.037 0.015 0.000 0.910 82 A CB -0.092 18.940 19.000 0.054 0.000 0.946 82 A HN 0.297 nan 8.150 nan 0.000 0.497 83 R N -0.175 120.333 120.500 0.013 0.000 2.140 83 R HA 0.138 4.478 4.340 -0.000 0.000 0.213 83 R C 2.169 178.485 176.300 0.028 0.000 1.059 83 R CA 1.204 57.306 56.100 0.003 0.000 1.000 83 R CB -0.231 30.050 30.300 -0.031 0.000 0.910 83 R HN 0.363 nan 8.270 nan 0.000 0.455 84 A N 1.767 124.633 122.820 0.077 0.000 1.849 84 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 84 A C 2.048 179.690 177.584 0.097 0.000 1.202 84 A CA 1.571 53.707 52.037 0.166 0.000 0.629 84 A CB -0.990 18.159 19.000 0.249 0.000 0.834 84 A HN 0.358 nan 8.150 nan 0.000 0.447 85 L N -0.474 120.785 121.223 0.059 0.000 2.483 85 L HA -0.258 4.082 4.340 -0.000 0.000 0.224 85 L C 1.786 178.606 176.870 -0.083 0.000 1.135 85 L CA 1.447 56.315 54.840 0.046 0.000 0.790 85 L CB -0.560 41.543 42.059 0.074 0.000 0.911 85 L HN 0.522 nan 8.230 nan 0.000 0.445 86 V N -6.909 112.933 119.914 -0.121 0.000 3.480 86 V HA 0.076 4.196 4.120 -0.000 0.000 0.263 86 V C 2.032 178.017 176.094 -0.181 0.000 1.442 86 V CA -0.161 62.036 62.300 -0.172 0.000 1.053 86 V CB 0.038 31.823 31.823 -0.063 0.000 0.846 86 V HN 0.099 nan 8.190 nan 0.000 0.440 87 Q N 1.973 121.724 119.800 -0.083 0.000 1.967 87 Q HA -0.255 4.085 4.340 -0.000 0.000 0.210 87 Q C 2.359 178.350 176.000 -0.016 0.000 1.005 87 Q CA 3.141 58.950 55.803 0.010 0.000 0.862 87 Q CB -0.574 28.246 28.738 0.136 0.000 0.939 87 Q HN 0.933 nan 8.270 nan 0.000 0.417 88 Y N -0.660 119.598 120.300 -0.070 0.000 2.420 88 Y HA 0.176 4.726 4.550 -0.000 0.000 0.292 88 Y C 0.846 176.624 175.900 -0.204 0.000 1.119 88 Y CA 0.925 58.912 58.100 -0.189 0.000 1.229 88 Y CB -0.221 37.812 38.460 -0.712 0.000 1.026 88 Y HN 0.009 nan 8.280 nan 0.000 0.554 89 N N 2.838 120.729 118.700 -1.350 0.000 3.040 89 N HA 0.203 4.943 4.740 -0.000 0.000 0.305 89 N C -2.505 172.726 175.510 -0.465 0.000 1.611 89 N CA -1.857 50.553 53.050 -1.067 0.000 1.049 89 N CB 0.414 38.008 38.487 -1.489 0.000 1.342 89 N HN 0.223 nan 8.380 nan 0.000 0.497 90 P HA 0.063 nan 4.420 nan 0.000 0.286 90 P C -0.482 176.755 177.300 -0.105 0.000 1.577 90 P CA 0.333 63.352 63.100 -0.136 0.000 0.805 90 P CB 0.298 31.949 31.700 -0.082 0.000 1.706 91 D N -1.457 118.859 120.400 -0.140 0.000 2.597 91 D HA -0.042 4.598 4.640 -0.000 0.000 0.261 91 D C 1.587 177.890 176.300 0.005 0.000 1.023 91 D CA 0.290 54.237 54.000 -0.089 0.000 0.927 91 D CB -1.109 39.602 40.800 -0.148 0.000 1.168 91 D HN 0.289 nan 8.370 nan 0.000 0.491 92 Y N 1.286 121.498 120.300 -0.146 0.000 2.766 92 Y HA -0.052 4.498 4.550 -0.000 0.000 0.341 92 Y C 1.210 177.047 175.900 -0.105 0.000 1.217 92 Y CA -0.111 57.911 58.100 -0.130 0.000 1.289 92 Y CB -0.138 38.216 38.460 -0.177 0.000 1.060 92 Y HN -0.195 nan 8.280 nan 0.000 0.496 93 R N -0.713 119.818 120.500 0.051 0.000 2.319 93 R HA 0.034 4.374 4.340 -0.000 0.000 0.204 93 R C 1.744 178.030 176.300 -0.024 0.000 0.954 93 R CA 0.422 56.519 56.100 -0.006 0.000 1.066 93 R CB 0.182 30.472 30.300 -0.016 0.000 0.991 93 R HN 0.274 nan 8.270 nan 0.000 0.486 94 A N 0.950 123.764 122.820 -0.009 0.000 1.884 94 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 94 A C 0.908 178.450 177.584 -0.070 0.000 1.265 94 A CA 0.604 52.625 52.037 -0.027 0.000 0.626 94 A CB 0.252 19.253 19.000 0.003 0.000 0.943 94 A HN -0.042 nan 8.150 nan 0.000 0.466 95 K N 0.332 120.674 120.400 -0.096 0.000 2.751 95 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 95 K C -0.282 176.193 176.600 -0.207 0.000 1.277 95 K CA 0.090 56.280 56.287 -0.162 0.000 1.226 95 K CB 0.505 32.883 32.500 -0.202 0.000 1.658 95 K HN 0.398 nan 8.250 nan 0.000 0.303 96 L N -0.743 120.381 121.223 -0.166 0.000 2.186 96 L HA 0.134 4.474 4.340 -0.000 0.000 0.182 96 L C 1.562 178.315 176.870 -0.196 0.000 1.190 96 L CA 0.566 55.312 54.840 -0.158 0.000 1.051 96 L CB 0.110 42.112 42.059 -0.096 0.000 2.162 96 L HN -0.090 nan 8.230 nan 0.000 0.494 97 K N 0.915 121.227 120.400 -0.147 0.000 1.980 97 K HA -0.141 4.179 4.320 -0.000 0.000 0.223 97 K C -0.521 175.963 176.600 -0.193 0.000 1.052 97 K CA 2.530 58.732 56.287 -0.142 0.000 0.974 97 K CB -1.649 30.794 32.500 -0.096 0.000 0.734 97 K HN 0.214 nan 8.250 nan 0.000 0.447 98 P HA -0.174 nan 4.420 nan 0.000 0.219 98 P C 1.003 178.129 177.300 -0.290 0.000 1.147 98 P CA 1.072 64.061 63.100 -0.186 0.000 0.821 98 P CB 0.100 31.709 31.700 -0.152 0.000 0.771 99 L N -3.188 117.756 121.223 -0.465 0.000 2.477 99 L HA 0.230 4.570 4.340 -0.000 0.000 0.220 99 L C 1.839 178.182 176.870 -0.879 0.000 1.106 99 L CA 1.480 55.762 54.840 -0.930 0.000 0.851 99 L CB -1.862 39.272 42.059 -1.542 0.000 0.994 99 L HN 0.144 nan 8.230 nan 0.000 0.462 100 G N 0.285 108.828 108.800 -0.429 0.000 2.244 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.274 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.274 100 G C 0.950 175.839 174.900 -0.018 0.000 1.002 100 G CA 0.617 45.607 45.100 -0.182 0.000 0.740 100 G HN 0.464 nan 8.290 nan 0.000 0.516 101 F N -0.080 119.841 119.950 -0.049 0.000 2.771 101 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 101 F C 2.413 178.184 175.800 -0.047 0.000 1.177 101 F CA 0.641 58.611 58.000 -0.049 0.000 1.450 101 F CB -0.048 38.916 39.000 -0.061 0.000 1.114 101 F HN 0.381 nan 8.300 nan 0.000 0.587 102 L N -2.907 118.373 121.223 0.095 0.000 2.463 102 L HA 0.260 4.600 4.340 -0.000 0.000 0.219 102 L C 0.706 177.588 176.870 0.020 0.000 1.088 102 L CA 0.124 54.985 54.840 0.035 0.000 0.849 102 L CB -0.959 41.096 42.059 -0.006 0.000 1.012 102 L HN -0.266 nan 8.230 nan 0.000 0.468 103 T N 1.681 116.248 114.554 0.021 0.000 2.907 103 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 103 T C 0.437 175.151 174.700 0.023 0.000 1.017 103 T CA -0.352 61.755 62.100 0.012 0.000 1.118 103 T CB 1.278 70.148 68.868 0.003 0.000 0.948 103 T HN 0.141 nan 8.240 nan 0.000 0.531 104 R N 1.577 122.084 120.500 0.011 0.000 2.726 104 R HA 0.093 4.433 4.340 -0.000 0.000 0.272 104 R C -0.143 176.166 176.300 0.015 0.000 1.097 104 R CA -0.277 55.830 56.100 0.011 0.000 1.198 104 R CB 0.438 30.740 30.300 0.004 0.000 1.114 104 R HN 0.594 nan 8.270 nan 0.000 0.550 105 D N 0.982 121.391 120.400 0.014 0.000 2.467 105 D HA 0.190 4.830 4.640 -0.000 0.000 0.220 105 D C 0.660 176.966 176.300 0.010 0.000 1.103 105 D CA -0.087 53.922 54.000 0.016 0.000 0.886 105 D CB 1.356 42.166 40.800 0.017 0.000 1.025 105 D HN 0.533 nan 8.370 nan 0.000 0.514 106 A N 5.328 128.153 122.820 0.008 0.000 1.869 106 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 106 A C 1.168 178.756 177.584 0.006 0.000 1.203 106 A CA 0.905 52.945 52.037 0.006 0.000 0.638 106 A CB -0.408 18.595 19.000 0.004 0.000 0.831 106 A HN 0.659 nan 8.150 nan 0.000 0.450 107 R N -0.597 119.906 120.500 0.006 0.000 2.543 107 R HA 0.095 4.435 4.340 -0.000 0.000 0.280 107 R C -0.569 175.734 176.300 0.005 0.000 0.885 107 R CA 0.831 56.934 56.100 0.006 0.000 1.130 107 R CB -0.261 30.044 30.300 0.007 0.000 0.871 107 R HN 0.328 nan 8.270 nan 0.000 0.424 108 V N 2.272 122.188 119.914 0.004 0.000 3.065 108 V HA 0.386 4.506 4.120 -0.000 0.000 0.312 108 V C -0.578 175.518 176.094 0.002 0.000 1.412 108 V CA -0.982 61.320 62.300 0.003 0.000 1.039 108 V CB 1.821 33.645 31.823 0.002 0.000 1.077 108 V HN 0.493 nan 8.190 nan 0.000 0.473 109 V N 0.198 120.112 119.914 0.000 0.000 2.630 109 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 109 V C 0.068 176.160 176.094 -0.004 0.000 1.046 109 V CA 0.089 62.388 62.300 -0.001 0.000 0.934 109 V CB 1.584 33.406 31.823 -0.001 0.000 1.003 109 V HN 0.979 nan 8.190 nan 0.000 0.451 110 E N 4.449 124.646 120.200 -0.004 0.000 4.367 110 E HA 0.641 4.991 4.350 -0.000 0.000 0.345 110 E C -0.687 175.905 176.600 -0.013 0.000 1.312 110 E CA -0.766 55.629 56.400 -0.008 0.000 2.005 110 E CB 0.813 30.510 29.700 -0.005 0.000 1.642 110 E HN 0.774 nan 8.360 nan 0.000 0.783 111 R N 0.169 120.657 120.500 -0.019 0.000 2.560 111 R HA 0.245 4.585 4.340 -0.000 0.000 0.267 111 R C -1.272 175.002 176.300 -0.042 0.000 1.150 111 R CA -0.884 55.198 56.100 -0.030 0.000 0.997 111 R CB 0.638 30.916 30.300 -0.036 0.000 1.250 111 R HN 0.209 nan 8.270 nan 0.000 0.433 112 K N 3.240 123.615 120.400 -0.042 0.000 2.430 112 K HA 0.002 4.322 4.320 -0.000 0.000 0.280 112 K C -0.848 175.690 176.600 -0.103 0.000 1.063 112 K CA 0.401 56.657 56.287 -0.052 0.000 1.071 112 K CB 0.420 32.899 32.500 -0.035 0.000 0.899 112 K HN 0.447 nan 8.250 nan 0.000 0.473 113 K N 3.485 123.820 120.400 -0.107 0.000 2.139 113 K HA 0.221 4.541 4.320 -0.000 0.000 0.243 113 K C -0.501 176.036 176.600 -0.106 0.000 0.983 113 K CA -0.595 55.563 56.287 -0.216 0.000 0.890 113 K CB 0.185 32.607 32.500 -0.131 0.000 1.090 113 K HN 0.273 nan 8.250 nan 0.000 0.445 114 Y N -0.298 119.983 120.300 -0.031 0.000 2.536 114 Y HA 0.141 4.691 4.550 -0.000 0.000 0.354 114 Y C 1.610 177.475 175.900 -0.060 0.000 1.266 114 Y CA -0.421 57.653 58.100 -0.043 0.000 1.494 114 Y CB -1.101 37.340 38.460 -0.032 0.000 1.355 114 Y HN 0.764 nan 8.280 nan 0.000 0.683 115 G N 0.123 108.998 108.800 0.124 0.000 2.422 115 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.301 115 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.301 115 G C -0.203 174.664 174.900 -0.055 0.000 0.981 115 G CA 0.605 45.706 45.100 0.003 0.000 0.994 115 G HN 0.512 nan 8.290 nan 0.000 0.514 116 K N -2.142 118.188 120.400 -0.116 0.000 2.548 116 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 116 K C 0.254 176.706 176.600 -0.247 0.000 1.006 116 K CA -0.910 55.295 56.287 -0.137 0.000 0.892 116 K CB 1.040 33.522 32.500 -0.029 0.000 1.499 116 K HN 0.099 nan 8.250 nan 0.000 0.433 117 H N 0.527 119.597 119.070 -0.001 0.000 2.274 117 H HA 0.253 4.809 4.556 -0.000 0.000 0.271 117 H C -0.182 175.141 175.328 -0.008 0.000 0.945 117 H CA 0.444 56.489 56.048 -0.006 0.000 1.200 117 H CB 1.044 30.799 29.762 -0.012 0.000 1.456 117 H HN 0.200 nan 8.280 nan 0.000 0.536 118 K N 1.361 121.837 120.400 0.127 0.000 2.724 118 K HA 0.393 4.713 4.320 -0.000 0.000 0.198 118 K C 0.086 176.705 176.600 0.030 0.000 1.099 118 K CA 0.134 56.457 56.287 0.060 0.000 1.025 118 K CB 1.254 33.782 32.500 0.048 0.000 1.509 118 K HN 0.325 nan 8.250 nan 0.000 0.564 119 A N 1.359 124.188 122.820 0.015 0.000 2.767 119 A HA -0.297 4.023 4.320 -0.000 0.000 0.282 119 A C 1.106 178.694 177.584 0.007 0.000 1.416 119 A CA 2.230 54.267 52.037 -0.000 0.000 0.932 119 A CB -1.012 17.985 19.000 -0.004 0.000 0.979 119 A HN 0.831 nan 8.150 nan 0.000 0.616 120 R N -3.493 117.017 120.500 0.017 0.000 1.629 120 R HA -0.011 4.329 4.340 -0.000 0.000 0.035 120 R C 0.501 176.818 176.300 0.028 0.000 0.790 120 R CA 0.210 56.322 56.100 0.019 0.000 3.188 120 R CB -0.143 30.166 30.300 0.015 0.000 0.805 120 R HN 0.354 nan 8.270 nan 0.000 0.563 121 R N 2.537 123.064 120.500 0.045 0.000 2.435 121 R HA 0.218 4.558 4.340 -0.000 0.000 0.325 121 R C -1.029 175.333 176.300 0.103 0.000 1.149 121 R CA 0.572 56.712 56.100 0.067 0.000 0.995 121 R CB 0.012 30.361 30.300 0.082 0.000 1.008 121 R HN 0.235 nan 8.270 nan 0.000 0.470 122 A N 7.673 130.525 122.820 0.053 0.000 2.363 122 A HA 0.385 4.705 4.320 -0.000 0.000 0.270 122 A C -1.295 176.320 177.584 0.052 0.000 1.121 122 A CA -1.276 50.778 52.037 0.028 0.000 0.800 122 A CB 0.322 19.310 19.000 -0.019 0.000 1.052 122 A HN 0.647 nan 8.150 nan 0.000 0.493 123 P HA -0.090 nan 4.420 nan 0.000 0.215 123 P C -0.222 177.026 177.300 -0.086 0.000 1.165 123 P CA 1.245 64.406 63.100 0.102 0.000 0.840 123 P CB 0.061 31.804 31.700 0.070 0.000 0.556 124 Q N -3.274 116.417 119.800 -0.181 0.000 2.959 124 Q HA 0.458 4.798 4.340 -0.000 0.000 0.288 124 Q C -1.766 174.057 176.000 -0.295 0.000 0.911 124 Q CA -1.028 54.559 55.803 -0.359 0.000 0.800 124 Q CB 0.339 28.977 28.738 -0.166 0.000 1.645 124 Q HN 0.463 nan 8.270 nan 0.000 0.454 125 Y N -1.114 119.200 120.300 0.023 0.000 2.609 125 Y HA 0.789 5.339 4.550 -0.000 0.000 0.342 125 Y C 0.450 176.358 175.900 0.013 0.000 1.058 125 Y CA -0.761 57.349 58.100 0.017 0.000 1.055 125 Y CB 0.904 39.372 38.460 0.013 0.000 1.292 125 Y HN 0.912 nan 8.280 nan 0.000 0.476 126 S N 0.732 116.584 115.700 0.253 0.000 2.407 126 S HA 0.321 4.791 4.470 -0.000 0.000 0.160 126 S C -0.157 174.500 174.600 0.095 0.000 1.066 126 S CA -0.042 58.243 58.200 0.142 0.000 1.501 126 S CB -0.418 62.830 63.200 0.080 0.000 0.675 126 S HN 0.450 nan 8.310 nan 0.000 0.421 127 K N 1.300 121.722 120.400 0.037 0.000 2.185 127 K HA 0.657 4.977 4.320 -0.000 0.000 0.271 127 K C 0.047 176.607 176.600 -0.067 0.000 1.013 127 K CA -0.143 56.140 56.287 -0.007 0.000 0.943 127 K CB 0.817 33.313 32.500 -0.006 0.000 0.998 127 K HN 0.516 nan 8.250 nan 0.000 0.468 128 R N 0.000 120.440 120.500 -0.101 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 128 R CB 0.000 30.087 30.300 -0.356 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535