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 2hgi_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.416 176.600 -0.307 0.000 1.382 2 E CA 0.000 56.273 56.400 -0.212 0.000 0.976 2 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 3 Q N 0.023 119.434 119.800 -0.649 0.000 2.598 3 Q HA 0.268 4.608 4.340 0.000 0.000 0.237 3 Q C -2.306 173.170 176.000 -0.874 0.000 0.914 3 Q CA -0.411 55.079 55.803 -0.522 0.000 1.065 3 Q CB 0.941 29.535 28.738 -0.240 0.000 1.586 3 Q HN 0.163 nan 8.270 nan 0.000 0.484 4 Y N 1.856 122.261 120.300 0.174 0.000 2.479 4 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 4 Y C -1.276 174.715 175.900 0.152 0.000 1.055 4 Y CA -0.804 57.388 58.100 0.153 0.000 1.023 4 Y CB 1.659 40.196 38.460 0.129 0.000 1.287 4 Y HN 0.574 nan 8.280 nan 0.000 0.447 5 Y N 1.092 121.417 120.300 0.040 0.000 2.387 5 Y HA 0.772 5.322 4.550 0.000 0.000 0.330 5 Y C -0.077 175.667 175.900 -0.261 0.000 1.133 5 Y CA -1.058 56.861 58.100 -0.300 0.000 1.152 5 Y CB 1.678 39.882 38.460 -0.427 0.000 1.215 5 Y HN 0.826 nan 8.280 nan 0.000 0.466 6 G N 3.370 112.140 108.800 -0.049 0.000 2.805 6 G HA2 0.302 4.262 3.960 0.000 0.000 0.283 6 G HA3 0.302 4.262 3.960 0.000 0.000 0.283 6 G C -1.452 173.251 174.900 -0.327 0.000 1.508 6 G CA -0.432 44.517 45.100 -0.253 0.000 1.042 6 G HN 0.554 nan 8.290 nan 0.000 0.543 7 T N 1.478 115.689 114.554 -0.572 0.000 2.744 7 T HA 0.617 4.967 4.350 0.000 0.000 0.291 7 T C 0.420 175.008 174.700 -0.186 0.000 0.957 7 T CA -0.064 61.807 62.100 -0.382 0.000 1.002 7 T CB 1.271 69.828 68.868 -0.520 0.000 0.919 7 T HN 0.716 nan 8.240 nan 0.000 0.468 8 G N 3.926 112.679 108.800 -0.077 0.000 2.730 8 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 8 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 8 G C -0.824 174.076 174.900 0.001 0.000 1.456 8 G CA -0.745 44.333 45.100 -0.036 0.000 0.996 8 G HN 0.600 nan 8.290 nan 0.000 0.528 9 R N 1.055 121.557 120.500 0.003 0.000 2.739 9 R HA 0.836 5.176 4.340 0.000 0.000 0.271 9 R C -0.526 175.783 176.300 0.016 0.000 1.010 9 R CA -1.122 54.986 56.100 0.014 0.000 0.897 9 R CB 3.059 33.368 30.300 0.014 0.000 1.236 9 R HN 0.900 nan 8.270 nan 0.000 0.466 10 R N -0.504 120.007 120.500 0.018 0.000 3.033 10 R HA 0.182 4.522 4.340 0.000 0.000 0.284 10 R C -1.363 174.947 176.300 0.016 0.000 0.997 10 R CA -1.196 54.914 56.100 0.017 0.000 0.851 10 R CB 0.579 30.893 30.300 0.023 0.000 1.297 10 R HN 0.496 nan 8.270 nan 0.000 0.518 11 K N 1.952 122.360 120.400 0.013 0.000 3.777 11 K HA -0.244 4.076 4.320 0.000 0.000 0.276 11 K C -0.339 176.268 176.600 0.011 0.000 0.877 11 K CA 1.523 57.817 56.287 0.012 0.000 0.724 11 K CB -0.783 31.725 32.500 0.012 0.000 1.589 11 K HN 0.829 nan 8.250 nan 0.000 0.444 12 E N -3.399 116.807 120.200 0.011 0.000 2.551 12 E HA -0.269 4.081 4.350 0.000 0.000 0.251 12 E C -0.545 176.062 176.600 0.012 0.000 1.210 12 E CA 1.639 58.045 56.400 0.011 0.000 0.725 12 E CB -2.133 27.572 29.700 0.009 0.000 1.290 12 E HN 0.620 nan 8.360 nan 0.000 0.413 13 A N 0.313 123.141 122.820 0.013 0.000 2.285 13 A HA 0.575 4.895 4.320 0.000 0.000 0.310 13 A C -0.274 177.320 177.584 0.016 0.000 1.266 13 A CA -0.573 51.472 52.037 0.014 0.000 0.832 13 A CB 1.712 20.720 19.000 0.014 0.000 1.163 13 A HN 0.116 nan 8.150 nan 0.000 0.499 14 V N 2.804 122.728 119.914 0.016 0.000 2.293 14 V HA 0.556 4.676 4.120 0.000 0.000 0.275 14 V C 0.416 176.524 176.094 0.023 0.000 1.021 14 V CA -0.015 62.300 62.300 0.024 0.000 0.815 14 V CB 1.085 32.924 31.823 0.027 0.000 1.025 14 V HN 1.060 nan 8.190 nan 0.000 0.448 15 A N 5.974 128.813 122.820 0.031 0.000 2.511 15 A HA 0.525 4.845 4.320 0.000 0.000 0.340 15 A C 0.207 177.826 177.584 0.059 0.000 1.396 15 A CA -0.555 51.501 52.037 0.030 0.000 0.887 15 A CB 0.149 19.168 19.000 0.031 0.000 1.145 15 A HN 0.722 nan 8.150 nan 0.000 0.497 16 R N 3.046 123.607 120.500 0.101 0.000 2.296 16 R HA 0.444 4.784 4.340 0.000 0.000 0.327 16 R C -1.167 175.244 176.300 0.184 0.000 1.137 16 R CA -0.051 56.189 56.100 0.233 0.000 1.020 16 R CB 0.234 30.709 30.300 0.293 0.000 1.110 16 R HN 0.437 nan 8.270 nan 0.000 0.499 17 V N 5.179 125.152 119.914 0.099 0.000 2.472 17 V HA 0.494 4.614 4.120 0.000 0.000 0.290 17 V C -0.516 175.503 176.094 -0.125 0.000 1.037 17 V CA -0.643 61.678 62.300 0.035 0.000 0.908 17 V CB 1.173 32.996 31.823 -0.000 0.000 0.985 17 V HN 0.468 nan 8.190 nan 0.000 0.454 18 F N 4.178 124.118 119.950 -0.018 0.000 2.536 18 F HA 0.645 5.172 4.527 0.000 0.000 0.322 18 F C -0.243 175.616 175.800 0.098 0.000 1.144 18 F CA -0.496 57.513 58.000 0.016 0.000 0.924 18 F CB 1.687 40.617 39.000 -0.117 0.000 1.181 18 F HN 0.312 nan 8.300 nan 0.000 0.438 19 L N 4.190 125.585 121.223 0.287 0.000 2.333 19 L HA 0.759 5.099 4.340 0.000 0.000 0.269 19 L C -1.021 176.032 176.870 0.304 0.000 1.010 19 L CA -0.728 54.294 54.840 0.303 0.000 0.818 19 L CB 2.233 44.492 42.059 0.334 0.000 1.306 19 L HN 0.710 nan 8.230 nan 0.000 0.430 20 R N 2.886 123.524 120.500 0.230 0.000 2.604 20 R HA 0.350 4.690 4.340 0.000 0.000 0.270 20 R C -2.702 173.303 176.300 -0.493 0.000 1.052 20 R CA -1.820 54.275 56.100 -0.008 0.000 0.902 20 R CB 1.929 32.181 30.300 -0.080 0.000 1.233 20 R HN 0.371 nan 8.270 nan 0.000 0.455 21 P HA -0.146 nan 4.420 nan 0.000 0.259 21 P C -0.120 176.752 177.300 -0.713 0.000 1.155 21 P CA 1.005 63.175 63.100 -1.552 0.000 0.759 21 P CB 0.564 31.804 31.700 -0.766 0.000 0.753 22 G N 2.561 111.021 108.800 -0.566 0.000 3.432 22 G HA2 0.051 4.011 3.960 0.000 0.000 0.124 22 G HA3 0.051 4.011 3.960 0.000 0.000 0.124 22 G C 0.118 174.969 174.900 -0.081 0.000 1.237 22 G CA 0.829 45.798 45.100 -0.219 0.000 1.347 22 G HN 0.559 nan 8.290 nan 0.000 0.654 23 N N -2.556 116.147 118.700 0.004 0.000 2.479 23 N HA 0.344 5.084 4.740 0.000 0.000 0.304 23 N C 0.422 175.984 175.510 0.085 0.000 1.439 23 N CA 0.689 53.763 53.050 0.041 0.000 1.666 23 N CB -0.309 38.181 38.487 0.005 0.000 0.828 23 N HN 0.772 nan 8.380 nan 0.000 1.390 24 G N 0.965 109.804 108.800 0.064 0.000 5.542 24 G HA2 0.292 4.252 3.960 0.000 0.000 0.207 24 G HA3 0.292 4.252 3.960 0.000 0.000 0.207 24 G C -1.250 173.700 174.900 0.083 0.000 0.764 24 G CA -0.222 44.929 45.100 0.085 0.000 0.692 24 G HN 0.101 nan 8.290 nan 0.000 0.330 25 K N 0.214 120.655 120.400 0.069 0.000 2.098 25 K HA 0.728 5.048 4.320 0.000 0.000 0.261 25 K C -0.202 176.436 176.600 0.064 0.000 0.987 25 K CA -0.564 55.761 56.287 0.063 0.000 0.916 25 K CB 2.339 34.864 32.500 0.040 0.000 1.039 25 K HN -0.024 nan 8.250 nan 0.000 0.455 26 V N 1.952 121.900 119.914 0.056 0.000 2.398 26 V HA 0.218 4.338 4.120 0.000 0.000 0.282 26 V C -0.636 175.472 176.094 0.024 0.000 1.014 26 V CA -0.909 61.388 62.300 -0.005 0.000 0.838 26 V CB 1.489 33.234 31.823 -0.130 0.000 1.018 26 V HN 0.718 nan 8.190 nan 0.000 0.432 27 T N 4.234 118.840 114.554 0.086 0.000 3.176 27 T HA 0.156 4.506 4.350 0.000 0.000 0.301 27 T C 0.475 175.202 174.700 0.044 0.000 1.115 27 T CA -0.050 62.136 62.100 0.143 0.000 1.027 27 T CB 0.269 69.371 68.868 0.390 0.000 1.063 27 T HN 0.406 nan 8.240 nan 0.000 0.669 28 V N 5.077 124.990 119.914 -0.001 0.000 2.399 28 V HA -0.010 4.110 4.120 0.000 0.000 0.245 28 V C 1.398 177.439 176.094 -0.088 0.000 1.089 28 V CA -0.134 62.126 62.300 -0.067 0.000 1.196 28 V CB -1.532 30.303 31.823 0.019 0.000 1.221 28 V HN 0.975 nan 8.190 nan 0.000 0.482 29 N N 3.513 122.127 118.700 -0.143 0.000 2.666 29 N HA -0.262 4.478 4.740 0.000 0.000 0.249 29 N C 1.018 176.505 175.510 -0.037 0.000 1.063 29 N CA 1.613 54.564 53.050 -0.165 0.000 0.750 29 N CB -0.838 37.539 38.487 -0.183 0.000 0.992 29 N HN 1.108 nan 8.380 nan 0.000 0.542 30 G N -3.139 105.693 108.800 0.053 0.000 2.485 30 G HA2 -0.152 3.808 3.960 0.000 0.000 0.181 30 G HA3 -0.152 3.808 3.960 0.000 0.000 0.181 30 G C 0.005 174.956 174.900 0.085 0.000 0.999 30 G CA 0.201 45.353 45.100 0.088 0.000 0.721 30 G HN 0.521 nan 8.290 nan 0.000 0.486 31 Q N -0.126 119.725 119.800 0.085 0.000 3.252 31 Q HA 0.588 4.928 4.340 0.000 0.000 0.324 31 Q C -1.022 175.040 176.000 0.103 0.000 0.963 31 Q CA -0.503 55.365 55.803 0.109 0.000 0.820 31 Q CB 1.238 30.075 28.738 0.165 0.000 1.497 31 Q HN 0.198 nan 8.270 nan 0.000 0.484 32 D N -0.423 120.049 120.400 0.120 0.000 2.277 32 D HA 0.123 4.763 4.640 0.000 0.000 0.250 32 D C 0.308 176.696 176.300 0.147 0.000 1.032 32 D CA -0.296 53.771 54.000 0.113 0.000 0.947 32 D CB 0.730 41.589 40.800 0.098 0.000 1.159 32 D HN 0.512 nan 8.370 nan 0.000 0.460 33 F N 2.035 121.929 119.950 -0.093 0.000 2.066 33 F HA -0.314 4.213 4.527 0.000 0.000 0.302 33 F C 2.041 177.649 175.800 -0.319 0.000 1.254 33 F CA 1.086 58.908 58.000 -0.297 0.000 1.219 33 F CB -0.090 38.752 39.000 -0.264 0.000 0.936 33 F HN 0.397 nan 8.300 nan 0.000 0.542 34 N N 0.730 119.417 118.700 -0.021 0.000 2.651 34 N HA -0.191 4.549 4.740 0.000 0.000 0.193 34 N C 1.427 176.985 175.510 0.081 0.000 1.149 34 N CA 1.037 54.053 53.050 -0.056 0.000 0.933 34 N CB -0.380 38.032 38.487 -0.126 0.000 0.974 34 N HN 0.589 nan 8.380 nan 0.000 0.448 35 E N -0.396 119.881 120.200 0.128 0.000 2.033 35 E HA -0.184 4.166 4.350 0.000 0.000 0.189 35 E C 1.679 178.407 176.600 0.212 0.000 0.979 35 E CA 0.621 57.107 56.400 0.143 0.000 0.802 35 E CB -0.142 29.644 29.700 0.145 0.000 0.763 35 E HN 0.298 nan 8.360 nan 0.000 0.449 36 Y N 0.357 120.788 120.300 0.220 0.000 2.242 36 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 36 Y C 0.794 177.010 175.900 0.528 0.000 1.137 36 Y CA 1.212 59.521 58.100 0.349 0.000 1.181 36 Y CB 0.031 38.758 38.460 0.444 0.000 0.989 36 Y HN -0.004 nan 8.280 nan 0.000 0.527 37 F N 2.046 122.078 119.950 0.137 0.000 2.783 37 F HA 0.065 4.592 4.527 0.000 0.000 0.338 37 F C 0.467 176.244 175.800 -0.038 0.000 1.178 37 F CA -0.973 57.051 58.000 0.040 0.000 1.343 37 F CB -0.464 38.633 39.000 0.162 0.000 1.496 37 F HN -0.082 nan 8.300 nan 0.000 0.583 38 Q N 1.261 121.101 119.800 0.066 0.000 3.113 38 Q HA -0.148 4.192 4.340 0.000 0.000 0.355 38 Q C 1.371 177.382 176.000 0.019 0.000 1.078 38 Q CA 0.852 56.664 55.803 0.016 0.000 1.197 38 Q CB -0.188 28.523 28.738 -0.045 0.000 0.954 38 Q HN 0.829 nan 8.270 nan 0.000 0.415 39 G N 3.334 112.149 108.800 0.025 0.000 2.393 39 G HA2 -0.287 3.673 3.960 0.000 0.000 0.304 39 G HA3 -0.287 3.673 3.960 0.000 0.000 0.304 39 G C 0.168 175.080 174.900 0.019 0.000 0.977 39 G CA 0.410 45.519 45.100 0.015 0.000 0.803 39 G HN 0.549 nan 8.290 nan 0.000 0.511 40 L N 0.285 121.534 121.223 0.043 0.000 2.295 40 L HA 0.204 4.544 4.340 0.000 0.000 0.288 40 L C 1.931 178.838 176.870 0.062 0.000 1.079 40 L CA -0.982 53.883 54.840 0.042 0.000 0.830 40 L CB 1.350 43.435 42.059 0.042 0.000 1.200 40 L HN -0.047 nan 8.230 nan 0.000 0.438 41 V N 2.788 122.722 119.914 0.033 0.000 2.909 41 V HA -0.270 3.850 4.120 0.000 0.000 0.265 41 V C 2.485 178.614 176.094 0.059 0.000 1.128 41 V CA 1.337 63.656 62.300 0.032 0.000 1.149 41 V CB -1.005 30.829 31.823 0.019 0.000 0.725 41 V HN 0.785 nan 8.190 nan 0.000 0.511 42 R N 0.509 121.054 120.500 0.075 0.000 2.113 42 R HA -0.218 4.122 4.340 0.000 0.000 0.231 42 R C 2.349 178.805 176.300 0.259 0.000 1.129 42 R CA 1.803 57.968 56.100 0.108 0.000 0.915 42 R CB -1.427 28.879 30.300 0.010 0.000 0.837 42 R HN 0.504 nan 8.270 nan 0.000 0.430 43 A N 0.775 123.867 122.820 0.453 0.000 2.259 43 A HA -0.388 3.932 4.320 0.000 0.000 0.287 43 A C 2.225 179.926 177.584 0.194 0.000 3.655 43 A CA 4.046 56.322 52.037 0.398 0.000 1.024 43 A CB -1.828 17.124 19.000 -0.080 0.000 0.527 43 A HN 0.336 nan 8.150 nan 0.000 0.443 44 V N -1.718 118.193 119.914 -0.005 0.000 2.402 44 V HA -0.310 3.810 4.120 0.000 0.000 0.264 44 V C 2.650 178.876 176.094 0.220 0.000 1.112 44 V CA 3.310 65.635 62.300 0.041 0.000 1.110 44 V CB -2.394 29.452 31.823 0.038 0.000 0.689 44 V HN 1.704 nan 8.190 nan 0.000 0.459 45 A N 0.696 123.689 122.820 0.289 0.000 1.971 45 A HA 0.009 4.329 4.320 0.000 0.000 0.222 45 A C 1.847 179.661 177.584 0.384 0.000 1.182 45 A CA 2.225 54.446 52.037 0.307 0.000 0.649 45 A CB -0.750 18.423 19.000 0.290 0.000 0.818 45 A HN 1.455 nan 8.150 nan 0.000 0.458 46 A N -1.211 121.972 122.820 0.605 0.000 3.249 46 A HA 0.625 4.945 4.320 0.000 0.000 0.297 46 A C 0.448 178.292 177.584 0.435 0.000 1.302 46 A CA -0.076 52.228 52.037 0.445 0.000 1.074 46 A CB 0.052 19.213 19.000 0.268 0.000 1.132 46 A HN 0.687 nan 8.150 nan 0.000 0.575 47 L N -1.505 119.923 121.223 0.342 0.000 4.293 47 L HA 0.118 4.458 4.340 0.000 0.000 0.441 47 L C 1.320 178.306 176.870 0.194 0.000 0.914 47 L CA 0.590 55.597 54.840 0.278 0.000 1.791 47 L CB -0.470 41.796 42.059 0.346 0.000 2.207 47 L HN 0.402 nan 8.230 nan 0.000 0.614 48 E N 1.850 122.164 120.200 0.190 0.000 2.086 48 E HA -0.161 4.189 4.350 0.000 0.000 0.200 48 E C -0.959 175.751 176.600 0.183 0.000 1.012 48 E CA 2.201 58.697 56.400 0.160 0.000 0.812 48 E CB -1.260 28.530 29.700 0.150 0.000 0.743 48 E HN 0.414 nan 8.360 nan 0.000 0.453 49 P HA -0.179 nan 4.420 nan 0.000 0.222 49 P C 1.767 179.138 177.300 0.118 0.000 1.142 49 P CA 1.071 64.299 63.100 0.214 0.000 0.788 49 P CB -0.036 31.712 31.700 0.079 0.000 0.767 50 L N -1.023 120.268 121.223 0.113 0.000 2.102 50 L HA 0.058 4.398 4.340 0.000 0.000 0.202 50 L C 2.771 179.692 176.870 0.086 0.000 1.076 50 L CA 1.036 55.929 54.840 0.089 0.000 0.761 50 L CB -0.382 41.740 42.059 0.106 0.000 0.921 50 L HN -0.254 nan 8.230 nan 0.000 0.444 51 R N 0.753 121.309 120.500 0.093 0.000 2.153 51 R HA -0.255 4.085 4.340 0.000 0.000 0.252 51 R C 2.159 178.490 176.300 0.052 0.000 1.158 51 R CA 1.659 57.801 56.100 0.070 0.000 0.975 51 R CB -1.101 29.240 30.300 0.068 0.000 0.871 51 R HN 0.635 nan 8.270 nan 0.000 0.450 52 A N -0.865 121.995 122.820 0.067 0.000 1.865 52 A HA -0.339 3.981 4.320 0.000 0.000 0.244 52 A C 2.118 179.677 177.584 -0.041 0.000 1.984 52 A CA 3.001 55.057 52.037 0.031 0.000 0.785 52 A CB -1.206 17.836 19.000 0.069 0.000 0.849 52 A HN 0.207 nan 8.150 nan 0.000 0.501 53 V N -1.571 118.331 119.914 -0.020 0.000 3.431 53 V HA 0.175 4.295 4.120 0.000 0.000 0.253 53 V C 0.323 176.427 176.094 0.016 0.000 1.184 53 V CA 0.755 63.031 62.300 -0.039 0.000 1.104 53 V CB -0.551 31.283 31.823 0.018 0.000 0.799 53 V HN 0.770 nan 8.190 nan 0.000 0.462 54 D N 0.597 121.025 120.400 0.047 0.000 5.589 54 D HA 0.047 4.687 4.640 0.000 0.000 0.228 54 D C -0.672 175.700 176.300 0.119 0.000 1.675 54 D CA 0.902 54.943 54.000 0.068 0.000 1.397 54 D CB -0.934 39.897 40.800 0.051 0.000 0.554 54 D HN 1.006 nan 8.370 nan 0.000 0.288 55 A N 3.922 126.816 122.820 0.124 0.000 0.737 55 A HA 0.258 4.578 4.320 0.000 0.000 0.183 55 A C -0.535 177.122 177.584 0.121 0.000 0.830 55 A CA -0.043 52.094 52.037 0.167 0.000 0.475 55 A CB -0.569 18.683 19.000 0.420 0.000 0.416 55 A HN 0.592 nan 8.150 nan 0.000 0.326 56 L N 2.488 123.749 121.223 0.064 0.000 3.073 56 L HA 0.602 4.942 4.340 0.000 0.000 0.242 56 L C 0.970 177.856 176.870 0.027 0.000 1.317 56 L CA 0.867 55.748 54.840 0.070 0.000 1.081 56 L CB 0.234 42.332 42.059 0.066 0.000 1.456 56 L HN 1.250 nan 8.230 nan 0.000 0.525 57 G N -2.155 106.629 108.800 -0.026 0.000 3.601 57 G HA2 0.007 3.967 3.960 0.000 0.000 0.192 57 G HA3 0.007 3.967 3.960 0.000 0.000 0.192 57 G C 0.814 175.640 174.900 -0.124 0.000 1.184 57 G CA -0.201 44.836 45.100 -0.105 0.000 0.891 57 G HN 0.370 nan 8.290 nan 0.000 0.706 58 H N -0.582 118.600 119.070 0.187 0.000 2.547 58 H HA 0.341 4.897 4.556 0.000 0.000 0.272 58 H C -0.246 175.269 175.328 0.312 0.000 0.971 58 H CA 0.184 56.376 56.048 0.240 0.000 1.245 58 H CB 0.714 30.664 29.762 0.313 0.000 1.440 58 H HN 0.224 nan 8.280 nan 0.000 0.540 59 F N 1.139 121.155 119.950 0.110 0.000 2.522 59 F HA 0.232 4.759 4.527 0.000 0.000 0.324 59 F C 0.381 176.212 175.800 0.052 0.000 1.077 59 F CA -1.301 56.743 58.000 0.073 0.000 0.944 59 F CB 1.496 40.539 39.000 0.072 0.000 1.175 59 F HN -0.201 nan 8.300 nan 0.000 0.468 60 D N 2.245 122.688 120.400 0.072 0.000 2.317 60 D HA 0.426 5.066 4.640 0.000 0.000 0.252 60 D C -0.672 175.708 176.300 0.132 0.000 1.174 60 D CA 0.199 54.231 54.000 0.054 0.000 0.866 60 D CB 1.408 42.188 40.800 -0.034 0.000 1.127 60 D HN 0.561 nan 8.370 nan 0.000 0.467 61 A N 4.207 127.102 122.820 0.125 0.000 2.256 61 A HA 0.320 4.640 4.320 0.000 0.000 0.317 61 A C -1.234 176.449 177.584 0.165 0.000 1.318 61 A CA -0.593 51.522 52.037 0.130 0.000 0.894 61 A CB 0.349 19.387 19.000 0.062 0.000 1.165 61 A HN 0.492 nan 8.150 nan 0.000 0.525 62 Y N 3.318 123.639 120.300 0.035 0.000 2.350 62 Y HA 0.692 5.242 4.550 0.000 0.000 0.338 62 Y C -1.291 174.640 175.900 0.051 0.000 0.961 62 Y CA -1.776 56.331 58.100 0.012 0.000 1.100 62 Y CB 1.200 39.654 38.460 -0.011 0.000 1.179 62 Y HN 0.560 nan 8.280 nan 0.000 0.454 63 I N 3.383 123.746 120.570 -0.345 0.000 2.865 63 I HA 0.481 4.651 4.170 0.000 0.000 0.302 63 I C -0.476 175.394 176.117 -0.411 0.000 1.140 63 I CA -0.909 60.217 61.300 -0.291 0.000 1.021 63 I CB 2.429 40.350 38.000 -0.132 0.000 1.233 63 I HN 0.612 nan 8.210 nan 0.000 0.427 64 T N 1.415 115.821 114.554 -0.247 0.000 2.893 64 T HA 0.752 5.102 4.350 0.000 0.000 0.324 64 T C -0.785 173.857 174.700 -0.097 0.000 1.082 64 T CA -0.710 61.265 62.100 -0.209 0.000 0.983 64 T CB 0.810 69.573 68.868 -0.176 0.000 1.005 64 T HN 0.589 nan 8.240 nan 0.000 0.475 65 V N 3.926 123.770 119.914 -0.116 0.000 2.686 65 V HA 0.894 5.014 4.120 0.000 0.000 0.306 65 V C -0.623 175.411 176.094 -0.101 0.000 1.065 65 V CA -0.640 61.613 62.300 -0.079 0.000 0.894 65 V CB 1.827 33.611 31.823 -0.065 0.000 1.004 65 V HN 1.111 nan 8.190 nan 0.000 0.424 66 R N 3.686 124.154 120.500 -0.054 0.000 3.034 66 R HA 0.792 5.132 4.340 0.000 0.000 0.264 66 R C -0.050 176.244 176.300 -0.009 0.000 1.030 66 R CA 0.181 56.257 56.100 -0.041 0.000 0.903 66 R CB 1.580 31.858 30.300 -0.037 0.000 1.414 66 R HN 1.771 nan 8.270 nan 0.000 0.429 67 G N -0.762 108.040 108.800 0.004 0.000 2.342 67 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 67 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 67 G C 0.648 175.559 174.900 0.018 0.000 1.243 67 G CA 0.129 45.235 45.100 0.011 0.000 1.083 67 G HN 1.008 nan 8.290 nan 0.000 0.500 68 G N -0.179 108.631 108.800 0.016 0.000 2.679 68 G HA2 0.356 4.316 3.960 0.000 0.000 0.222 68 G HA3 0.356 4.316 3.960 0.000 0.000 0.222 68 G C 1.416 176.330 174.900 0.023 0.000 1.164 68 G CA 2.500 47.610 45.100 0.017 0.000 0.769 68 G HN 2.479 nan 8.290 nan 0.000 0.610 69 G N -3.026 105.791 108.800 0.027 0.000 2.355 69 G HA2 0.425 4.385 3.960 0.000 0.000 0.296 69 G HA3 0.425 4.385 3.960 0.000 0.000 0.296 69 G C 0.091 175.013 174.900 0.036 0.000 1.507 69 G CA 0.221 45.345 45.100 0.039 0.000 0.823 69 G HN 0.184 nan 8.290 nan 0.000 0.569 70 K N 0.636 121.071 120.400 0.060 0.000 2.050 70 K HA -0.193 4.127 4.320 0.000 0.000 0.233 70 K C 2.681 179.219 176.600 -0.104 0.000 0.929 70 K CA 2.193 58.485 56.287 0.008 0.000 1.037 70 K CB -1.223 31.202 32.500 -0.125 0.000 0.663 70 K HN 0.711 nan 8.250 nan 0.000 0.589 71 S N -0.529 115.095 115.700 -0.126 0.000 2.180 71 S HA -0.349 4.121 4.470 0.000 0.000 0.422 71 S C 2.018 176.588 174.600 -0.051 0.000 1.021 71 S CA 2.917 61.062 58.200 -0.091 0.000 2.417 71 S CB -1.467 61.706 63.200 -0.045 0.000 1.807 71 S HN 0.596 nan 8.310 nan 0.000 0.507 72 G N 0.527 109.316 108.800 -0.018 0.000 2.556 72 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 72 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 72 G C 1.388 176.294 174.900 0.009 0.000 1.156 72 G CA 1.407 46.509 45.100 0.003 0.000 0.766 72 G HN 0.801 nan 8.290 nan 0.000 0.583 73 Q N -0.053 119.747 119.800 0.000 0.000 2.096 73 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 73 Q C 2.634 178.649 176.000 0.026 0.000 0.982 73 Q CA 1.238 57.046 55.803 0.007 0.000 0.850 73 Q CB -0.283 28.456 28.738 0.001 0.000 0.901 73 Q HN 0.587 nan 8.270 nan 0.000 0.422 74 I N 2.158 122.721 120.570 -0.012 0.000 2.069 74 I HA -0.337 3.833 4.170 0.000 0.000 0.237 74 I C 2.267 178.482 176.117 0.163 0.000 1.053 74 I CA 1.732 63.070 61.300 0.063 0.000 1.311 74 I CB -0.795 37.107 38.000 -0.164 0.000 1.030 74 I HN 0.367 nan 8.210 nan 0.000 0.398 75 D N 1.892 122.356 120.400 0.107 0.000 2.123 75 D HA -0.228 4.412 4.640 0.000 0.000 0.196 75 D C 2.121 178.487 176.300 0.111 0.000 0.992 75 D CA 1.552 55.628 54.000 0.126 0.000 0.833 75 D CB -0.428 40.428 40.800 0.092 0.000 0.954 75 D HN 0.421 nan 8.370 nan 0.000 0.455 76 A N 1.796 124.661 122.820 0.076 0.000 1.884 76 A HA -0.205 4.115 4.320 0.000 0.000 0.219 76 A C 2.518 180.133 177.584 0.052 0.000 1.197 76 A CA 1.774 53.845 52.037 0.055 0.000 0.637 76 A CB -1.019 18.004 19.000 0.038 0.000 0.827 76 A HN 0.283 nan 8.150 nan 0.000 0.450 77 I N -0.451 120.158 120.570 0.066 0.000 2.068 77 I HA -0.383 3.787 4.170 0.000 0.000 0.238 77 I C 2.606 178.748 176.117 0.043 0.000 1.046 77 I CA 2.120 63.450 61.300 0.050 0.000 1.306 77 I CB -0.490 37.559 38.000 0.081 0.000 1.023 77 I HN 0.336 nan 8.210 nan 0.000 0.399 78 K N 1.170 121.631 120.400 0.103 0.000 2.049 78 K HA -0.251 4.069 4.320 0.000 0.000 0.219 78 K C 2.105 178.731 176.600 0.045 0.000 1.056 78 K CA 2.080 58.440 56.287 0.121 0.000 0.946 78 K CB -0.646 31.980 32.500 0.210 0.000 0.723 78 K HN 0.262 nan 8.250 nan 0.000 0.453 79 L N 0.182 121.448 121.223 0.071 0.000 2.043 79 L HA -0.180 4.160 4.340 0.000 0.000 0.212 79 L C 2.621 179.363 176.870 -0.213 0.000 1.075 79 L CA 2.125 56.943 54.840 -0.036 0.000 0.752 79 L CB -1.750 40.364 42.059 0.091 0.000 0.891 79 L HN 0.471 nan 8.230 nan 0.000 0.432 80 G N 0.531 109.262 108.800 -0.116 0.000 2.514 80 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 80 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 80 G C 1.625 176.419 174.900 -0.177 0.000 1.198 80 G CA 1.112 46.123 45.100 -0.148 0.000 0.780 80 G HN 0.346 nan 8.290 nan 0.000 0.565 81 I N 1.714 122.211 120.570 -0.122 0.000 2.093 81 I HA -0.368 3.802 4.170 0.000 0.000 0.239 81 I C 3.338 179.339 176.117 -0.192 0.000 1.026 81 I CA 1.673 62.911 61.300 -0.104 0.000 1.295 81 I CB -0.683 37.288 38.000 -0.048 0.000 1.007 81 I HN 0.274 nan 8.210 nan 0.000 0.401 82 A N 0.513 123.110 122.820 -0.371 0.000 1.927 82 A HA -0.318 4.002 4.320 0.000 0.000 0.220 82 A C 2.413 179.753 177.584 -0.407 0.000 1.185 82 A CA 2.450 54.139 52.037 -0.579 0.000 0.639 82 A CB -0.861 17.102 19.000 -1.729 0.000 0.820 82 A HN 0.461 nan 8.150 nan 0.000 0.451 83 R N -0.476 119.794 120.500 -0.383 0.000 2.091 83 R HA -0.121 4.219 4.340 0.000 0.000 0.238 83 R C 2.311 178.501 176.300 -0.184 0.000 1.136 83 R CA 1.632 57.569 56.100 -0.272 0.000 0.959 83 R CB -0.497 29.625 30.300 -0.296 0.000 0.856 83 R HN 0.460 nan 8.270 nan 0.000 0.437 84 A N 1.061 123.800 122.820 -0.136 0.000 1.892 84 A HA -0.215 4.105 4.320 0.000 0.000 0.218 84 A C 2.058 179.610 177.584 -0.053 0.000 1.188 84 A CA 1.603 53.631 52.037 -0.015 0.000 0.631 84 A CB -0.811 18.214 19.000 0.042 0.000 0.822 84 A HN 0.409 nan 8.150 nan 0.000 0.447 85 L N 0.090 121.251 121.223 -0.102 0.000 2.021 85 L HA -0.195 4.145 4.340 0.000 0.000 0.215 85 L C 2.452 179.197 176.870 -0.207 0.000 1.074 85 L CA 2.276 57.050 54.840 -0.111 0.000 0.760 85 L CB -0.583 41.469 42.059 -0.012 0.000 0.889 85 L HN 0.206 nan 8.230 nan 0.000 0.433 86 V N -0.620 119.198 119.914 -0.161 0.000 2.255 86 V HA -0.353 3.767 4.120 0.000 0.000 0.247 86 V C 2.638 178.618 176.094 -0.191 0.000 1.051 86 V CA 1.949 64.150 62.300 -0.165 0.000 1.018 86 V CB -0.880 30.872 31.823 -0.118 0.000 0.641 86 V HN 0.529 nan 8.190 nan 0.000 0.445 87 Q N -0.657 119.077 119.800 -0.111 0.000 2.012 87 Q HA -0.300 4.040 4.340 0.000 0.000 0.211 87 Q C 2.200 178.136 176.000 -0.106 0.000 1.009 87 Q CA 2.796 58.601 55.803 0.005 0.000 0.866 87 Q CB -0.872 27.988 28.738 0.205 0.000 0.945 87 Q HN 0.795 nan 8.270 nan 0.000 0.414 88 Y N 1.702 121.569 120.300 -0.722 0.000 2.097 88 Y HA -0.130 4.420 4.550 0.000 0.000 0.282 88 Y C 0.542 176.028 175.900 -0.689 0.000 1.152 88 Y CA 1.443 58.743 58.100 -1.333 0.000 1.136 88 Y CB -0.120 37.299 38.460 -1.735 0.000 0.975 88 Y HN 0.132 nan 8.280 nan 0.000 0.498 89 N N 2.579 120.685 118.700 -0.989 0.000 3.012 89 N HA 0.187 4.927 4.740 0.000 0.000 0.270 89 N C -2.672 172.441 175.510 -0.661 0.000 1.469 89 N CA -1.223 51.146 53.050 -1.136 0.000 0.928 89 N CB 0.631 37.779 38.487 -2.232 0.000 1.219 89 N HN 0.308 nan 8.380 nan 0.000 0.492 90 P HA 0.000 nan 4.420 nan 0.000 0.277 90 P C -0.436 176.778 177.300 -0.144 0.000 1.617 90 P CA 0.591 63.572 63.100 -0.199 0.000 0.829 90 P CB -0.570 31.056 31.700 -0.123 0.000 1.774 91 D N -1.563 118.736 120.400 -0.167 0.000 3.256 91 D HA 0.054 4.694 4.640 0.000 0.000 0.332 91 D C -0.821 175.597 176.300 0.197 0.000 1.327 91 D CA -0.522 53.461 54.000 -0.028 0.000 0.735 91 D CB -0.448 40.315 40.800 -0.062 0.000 1.280 91 D HN 0.086 nan 8.370 nan 0.000 0.572 92 Y N 0.143 120.389 120.300 -0.090 0.000 2.629 92 Y HA 0.235 4.785 4.550 0.000 0.000 0.282 92 Y C 1.629 177.513 175.900 -0.027 0.000 0.994 92 Y CA -0.905 57.154 58.100 -0.069 0.000 1.126 92 Y CB 0.657 39.065 38.460 -0.087 0.000 1.187 92 Y HN 0.041 nan 8.280 nan 0.000 0.600 93 R N 1.866 122.423 120.500 0.096 0.000 2.064 93 R HA -0.030 4.310 4.340 0.000 0.000 0.228 93 R C 1.773 178.087 176.300 0.023 0.000 1.144 93 R CA 1.688 57.821 56.100 0.054 0.000 0.932 93 R CB -0.640 29.679 30.300 0.033 0.000 0.833 93 R HN 0.248 nan 8.270 nan 0.000 0.429 94 A N 0.382 123.202 122.820 -0.001 0.000 2.004 94 A HA 0.003 4.323 4.320 0.000 0.000 0.212 94 A C 0.796 178.351 177.584 -0.049 0.000 1.442 94 A CA 0.897 52.920 52.037 -0.024 0.000 1.450 94 A CB -0.429 18.553 19.000 -0.030 0.000 0.749 94 A HN 0.361 nan 8.150 nan 0.000 0.591 95 K N -2.404 117.975 120.400 -0.034 0.000 3.148 95 K HA 0.065 4.385 4.320 0.000 0.000 0.219 95 K C 0.861 177.478 176.600 0.027 0.000 2.206 95 K CA 0.065 56.324 56.287 -0.047 0.000 1.506 95 K CB -0.573 31.839 32.500 -0.146 0.000 2.496 95 K HN 0.330 nan 8.250 nan 0.000 0.570 96 L N 2.673 123.955 121.223 0.098 0.000 2.551 96 L HA 0.003 4.343 4.340 0.000 0.000 0.228 96 L C 1.907 178.894 176.870 0.196 0.000 1.153 96 L CA 1.485 56.479 54.840 0.257 0.000 0.851 96 L CB -0.070 42.160 42.059 0.284 0.000 0.959 96 L HN 0.084 nan 8.230 nan 0.000 0.451 97 K N -0.258 120.187 120.400 0.075 0.000 2.121 97 K HA 0.117 4.437 4.320 0.000 0.000 0.203 97 K C -0.718 175.858 176.600 -0.040 0.000 1.041 97 K CA 0.594 56.898 56.287 0.028 0.000 0.969 97 K CB -1.118 31.394 32.500 0.019 0.000 0.799 97 K HN 0.038 nan 8.250 nan 0.000 0.456 98 P HA -0.168 nan 4.420 nan 0.000 0.202 98 P C 0.486 177.713 177.300 -0.121 0.000 1.149 98 P CA 1.016 64.077 63.100 -0.066 0.000 0.931 98 P CB 0.065 31.735 31.700 -0.049 0.000 0.762 99 L N -0.316 120.828 121.223 -0.131 0.000 2.855 99 L HA 0.094 4.434 4.340 0.000 0.000 0.257 99 L C 1.446 178.026 176.870 -0.482 0.000 1.206 99 L CA 0.406 55.114 54.840 -0.221 0.000 1.042 99 L CB -2.089 39.891 42.059 -0.131 0.000 1.321 99 L HN 0.046 nan 8.230 nan 0.000 0.417 100 G N 0.050 108.627 108.800 -0.373 0.000 2.597 100 G HA2 0.114 4.074 3.960 0.000 0.000 0.283 100 G HA3 0.114 4.074 3.960 0.000 0.000 0.283 100 G C -0.658 173.687 174.900 -0.924 0.000 1.319 100 G CA -0.126 44.728 45.100 -0.409 0.000 1.054 100 G HN 0.215 nan 8.290 nan 0.000 0.583 101 F N -1.935 118.014 119.950 -0.002 0.000 2.628 101 F HA 0.487 5.014 4.527 0.000 0.000 0.309 101 F C -0.013 175.782 175.800 -0.009 0.000 1.108 101 F CA -0.830 57.168 58.000 -0.004 0.000 0.971 101 F CB 1.871 40.867 39.000 -0.005 0.000 1.279 101 F HN 0.352 nan 8.300 nan 0.000 0.441 102 L N 0.464 121.775 121.223 0.146 0.000 2.742 102 L HA 0.638 4.978 4.340 0.000 0.000 0.317 102 L C -0.669 176.232 176.870 0.051 0.000 1.306 102 L CA -0.319 54.570 54.840 0.081 0.000 0.692 102 L CB 0.581 42.667 42.059 0.045 0.000 1.065 102 L HN 0.700 nan 8.230 nan 0.000 0.538 103 T N -1.828 112.760 114.554 0.057 0.000 2.850 103 T HA -0.030 4.320 4.350 0.000 0.000 0.261 103 T C 0.779 175.502 174.700 0.038 0.000 1.692 103 T CA -0.538 61.582 62.100 0.034 0.000 1.004 103 T CB 0.623 69.503 68.868 0.021 0.000 2.194 103 T HN 0.431 nan 8.240 nan 0.000 0.513 104 R N 0.773 121.288 120.500 0.024 0.000 2.097 104 R HA -0.100 4.240 4.340 0.000 0.000 0.236 104 R C 1.146 177.463 176.300 0.028 0.000 1.135 104 R CA 2.356 58.471 56.100 0.025 0.000 0.934 104 R CB -0.106 30.204 30.300 0.016 0.000 0.846 104 R HN 0.758 nan 8.270 nan 0.000 0.431 105 D N -4.450 115.963 120.400 0.021 0.000 4.047 105 D HA -0.074 4.566 4.640 0.000 0.000 0.275 105 D C -0.861 175.446 176.300 0.012 0.000 0.390 105 D CA 0.779 54.790 54.000 0.018 0.000 0.715 105 D CB -0.761 40.051 40.800 0.019 0.000 1.577 105 D HN 0.219 nan 8.370 nan 0.000 0.290 106 A N 1.293 124.120 122.820 0.011 0.000 2.108 106 A HA -0.196 4.124 4.320 0.000 0.000 0.270 106 A C -0.025 177.564 177.584 0.008 0.000 1.390 106 A CA 1.859 53.901 52.037 0.009 0.000 0.729 106 A CB -1.547 17.457 19.000 0.007 0.000 1.185 106 A HN 0.333 nan 8.150 nan 0.000 0.318 107 R N -0.073 120.432 120.500 0.008 0.000 2.994 107 R HA 0.386 4.726 4.340 0.000 0.000 0.219 107 R C -0.329 175.975 176.300 0.008 0.000 1.645 107 R CA 0.183 56.287 56.100 0.007 0.000 1.362 107 R CB 1.027 31.331 30.300 0.008 0.000 1.572 107 R HN 1.205 nan 8.270 nan 0.000 0.659 108 V N -1.922 117.996 119.914 0.007 0.000 2.834 108 V HA 0.446 4.566 4.120 0.000 0.000 0.313 108 V C 1.080 177.178 176.094 0.006 0.000 1.060 108 V CA -0.767 61.537 62.300 0.006 0.000 0.989 108 V CB 1.891 33.717 31.823 0.005 0.000 1.041 108 V HN 0.149 nan 8.190 nan 0.000 0.459 109 V N 4.038 123.956 119.914 0.007 0.000 3.108 109 V HA -0.077 4.043 4.120 0.000 0.000 0.311 109 V C 2.282 178.379 176.094 0.005 0.000 1.242 109 V CA 1.394 63.699 62.300 0.008 0.000 1.386 109 V CB -2.206 29.623 31.823 0.010 0.000 1.058 109 V HN 1.213 nan 8.190 nan 0.000 0.416 110 E N 1.866 122.068 120.200 0.003 0.000 2.430 110 E HA -0.329 4.021 4.350 0.000 0.000 0.243 110 E C 0.975 177.571 176.600 -0.007 0.000 1.111 110 E CA 2.381 58.779 56.400 -0.002 0.000 1.097 110 E CB 0.072 29.771 29.700 -0.001 0.000 0.941 110 E HN 0.713 nan 8.360 nan 0.000 0.473 111 R N -0.471 120.025 120.500 -0.006 0.000 3.231 111 R HA 0.200 4.540 4.340 0.000 0.000 0.279 111 R C -1.858 174.433 176.300 -0.016 0.000 0.990 111 R CA -0.221 55.869 56.100 -0.016 0.000 0.879 111 R CB 0.615 30.897 30.300 -0.030 0.000 1.289 111 R HN 0.109 nan 8.270 nan 0.000 0.529 112 K N 2.770 123.155 120.400 -0.024 0.000 2.345 112 K HA 0.426 4.746 4.320 0.000 0.000 0.255 112 K C -1.038 175.521 176.600 -0.067 0.000 0.934 112 K CA -0.587 55.682 56.287 -0.029 0.000 0.801 112 K CB 1.490 33.990 32.500 0.001 0.000 1.137 112 K HN 0.520 nan 8.250 nan 0.000 0.424 113 K N 1.870 122.215 120.400 -0.092 0.000 4.055 113 K HA 0.209 4.529 4.320 0.000 0.000 0.274 113 K C 0.233 176.743 176.600 -0.150 0.000 0.996 113 K CA -0.158 56.016 56.287 -0.188 0.000 1.764 113 K CB -0.671 31.674 32.500 -0.258 0.000 3.206 113 K HN 0.371 nan 8.250 nan 0.000 0.889 114 Y N 1.354 121.628 120.300 -0.045 0.000 2.919 114 Y HA 0.018 4.568 4.550 0.000 0.000 0.340 114 Y C 1.190 177.042 175.900 -0.080 0.000 1.203 114 Y CA 1.203 59.273 58.100 -0.050 0.000 1.328 114 Y CB -1.218 37.216 38.460 -0.043 0.000 1.095 114 Y HN 0.644 nan 8.280 nan 0.000 0.508 115 G N -0.233 108.562 108.800 -0.008 0.000 1.954 115 G HA2 -0.234 3.726 3.960 0.000 0.000 0.169 115 G HA3 -0.234 3.726 3.960 0.000 0.000 0.169 115 G C 0.553 175.239 174.900 -0.357 0.000 1.013 115 G CA -0.439 44.587 45.100 -0.123 0.000 1.258 115 G HN 0.082 nan 8.290 nan 0.000 0.442 116 K N 2.399 122.521 120.400 -0.463 0.000 2.728 116 K HA -0.376 3.944 4.320 0.000 0.000 0.199 116 K C 1.333 177.524 176.600 -0.682 0.000 0.871 116 K CA 3.029 58.936 56.287 -0.634 0.000 0.687 116 K CB -2.144 30.232 32.500 -0.207 0.000 1.190 116 K HN 1.704 nan 8.250 nan 0.000 0.510 117 H N -0.797 118.278 119.070 0.009 0.000 1.453 117 H HA -0.239 4.317 4.556 0.000 0.000 0.090 117 H C 1.110 176.440 175.328 0.004 0.000 0.584 117 H CA 1.962 58.012 56.048 0.004 0.000 1.901 117 H CB -1.634 28.130 29.762 0.003 0.000 2.257 117 H HN 0.147 nan 8.280 nan 0.000 0.961 118 K N 3.390 123.899 120.400 0.182 0.000 2.639 118 K HA 0.067 4.387 4.320 0.000 0.000 0.195 118 K C 1.147 177.773 176.600 0.044 0.000 1.044 118 K CA 1.157 57.501 56.287 0.095 0.000 0.930 118 K CB -1.207 31.352 32.500 0.097 0.000 0.776 118 K HN 0.732 nan 8.250 nan 0.000 0.495 119 A N -0.498 122.333 122.820 0.018 0.000 2.826 119 A HA -0.303 4.017 4.320 0.000 0.000 0.274 119 A C 1.081 178.671 177.584 0.010 0.000 1.443 119 A CA 2.018 54.057 52.037 0.004 0.000 0.833 119 A CB -1.269 17.736 19.000 0.008 0.000 1.023 119 A HN 0.565 nan 8.150 nan 0.000 0.600 120 R N -2.888 117.619 120.500 0.011 0.000 2.096 120 R HA 0.102 4.442 4.340 0.000 0.000 0.046 120 R C 0.783 177.100 176.300 0.028 0.000 0.822 120 R CA 0.224 56.336 56.100 0.020 0.000 3.157 120 R CB 0.032 30.348 30.300 0.027 0.000 1.108 120 R HN 0.354 nan 8.270 nan 0.000 0.542 121 R N 2.462 122.994 120.500 0.052 0.000 3.491 121 R HA 0.219 4.559 4.340 0.000 0.000 0.186 121 R C -0.849 175.487 176.300 0.061 0.000 1.737 121 R CA 0.272 56.432 56.100 0.100 0.000 1.218 121 R CB -0.131 30.294 30.300 0.208 0.000 1.301 121 R HN 0.168 nan 8.270 nan 0.000 0.703 122 A N 5.168 128.001 122.820 0.022 0.000 2.409 122 A HA 0.288 4.608 4.320 0.000 0.000 0.267 122 A C -1.774 175.819 177.584 0.014 0.000 1.127 122 A CA -1.444 50.579 52.037 -0.023 0.000 0.795 122 A CB 0.086 19.078 19.000 -0.013 0.000 1.061 122 A HN 0.535 nan 8.150 nan 0.000 0.502 123 P HA -0.110 nan 4.420 nan 0.000 0.265 123 P C -0.311 176.976 177.300 -0.021 0.000 1.151 123 P CA 0.624 63.741 63.100 0.028 0.000 0.755 123 P CB 0.251 31.942 31.700 -0.015 0.000 0.756 124 Q N 2.013 121.833 119.800 0.034 0.000 2.256 124 Q HA 0.313 4.654 4.340 0.000 0.000 0.232 124 Q C -0.273 175.773 176.000 0.077 0.000 0.965 124 Q CA -0.483 55.381 55.803 0.101 0.000 0.908 124 Q CB 0.371 29.181 28.738 0.120 0.000 1.209 124 Q HN 0.331 nan 8.270 nan 0.000 0.489 125 Y N 0.364 120.674 120.300 0.017 0.000 2.675 125 Y HA 0.366 4.916 4.550 0.000 0.000 0.446 125 Y C 0.924 176.830 175.900 0.011 0.000 1.418 125 Y CA -0.617 57.490 58.100 0.012 0.000 1.932 125 Y CB 0.100 38.565 38.460 0.009 0.000 1.777 125 Y HN 0.754 nan 8.280 nan 0.000 0.650 126 S N -1.422 114.411 115.700 0.222 0.000 4.353 126 S HA 0.320 4.790 4.470 0.000 0.000 0.229 126 S C -0.627 174.013 174.600 0.067 0.000 1.098 126 S CA -0.652 57.613 58.200 0.109 0.000 1.695 126 S CB 0.508 63.758 63.200 0.083 0.000 1.097 126 S HN 0.511 nan 8.310 nan 0.000 0.745 127 K N 1.171 121.599 120.400 0.047 0.000 3.123 127 K HA 0.425 4.745 4.320 0.000 0.000 0.209 127 K C -0.203 176.409 176.600 0.019 0.000 1.132 127 K CA -0.361 55.940 56.287 0.024 0.000 0.992 127 K CB 0.582 33.094 32.500 0.019 0.000 0.773 127 K HN 0.091 nan 8.250 nan 0.000 0.458 128 R N 0.000 120.515 120.500 0.025 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.112 56.100 0.020 0.000 0.921 128 R CB 0.000 30.322 30.300 0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535