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 2hhh_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 0.000 176.468 176.600 -0.219 0.000 1.382 2 E CA 0.000 56.319 56.400 -0.136 0.000 0.976 2 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 3 Q N -0.026 119.485 119.800 -0.483 0.000 2.364 3 Q HA 0.357 4.697 4.340 -0.000 0.000 0.257 3 Q C -1.979 173.649 176.000 -0.620 0.000 0.956 3 Q CA -0.319 55.245 55.803 -0.398 0.000 0.924 3 Q CB 1.275 29.837 28.738 -0.294 0.000 1.413 3 Q HN 0.161 nan 8.270 nan 0.000 0.418 4 Y N 2.102 122.524 120.300 0.204 0.000 2.409 4 Y HA 0.563 5.113 4.550 -0.000 0.000 0.343 4 Y C -0.741 175.386 175.900 0.378 0.000 0.973 4 Y CA -0.654 57.611 58.100 0.274 0.000 1.064 4 Y CB 1.823 40.474 38.460 0.319 0.000 1.207 4 Y HN 0.624 nan 8.280 nan 0.000 0.452 5 Y N 0.460 120.967 120.300 0.344 0.000 2.665 5 Y HA 0.913 5.463 4.550 -0.000 0.000 0.336 5 Y C -0.453 175.591 175.900 0.241 0.000 1.085 5 Y CA -1.077 57.238 58.100 0.358 0.000 1.096 5 Y CB 2.574 41.290 38.460 0.427 0.000 1.301 5 Y HN 0.721 nan 8.280 nan 0.000 0.493 6 G N 1.205 109.392 108.800 -1.022 0.000 2.498 6 G HA2 0.378 4.338 3.960 -0.000 0.000 0.301 6 G HA3 0.378 4.338 3.960 -0.000 0.000 0.301 6 G C -1.062 173.150 174.900 -1.147 0.000 1.577 6 G CA -0.330 44.262 45.100 -0.846 0.000 0.868 6 G HN 0.696 nan 8.290 nan 0.000 0.599 7 T N 0.080 114.190 114.554 -0.740 0.000 5.570 7 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 7 T C 1.088 175.710 174.700 -0.130 0.000 0.813 7 T CA 1.170 63.097 62.100 -0.288 0.000 1.702 7 T CB -0.309 68.522 68.868 -0.061 0.000 1.406 7 T HN 2.205 nan 8.240 nan 0.000 0.284 8 G N 0.766 109.535 108.800 -0.051 0.000 2.789 8 G HA2 0.200 4.160 3.960 -0.000 0.000 0.353 8 G HA3 0.200 4.160 3.960 -0.000 0.000 0.353 8 G C -1.036 173.866 174.900 0.003 0.000 1.220 8 G CA -0.942 44.143 45.100 -0.025 0.000 1.204 8 G HN 0.481 nan 8.290 nan 0.000 0.574 9 R N 0.412 120.916 120.500 0.008 0.000 2.621 9 R HA 0.845 5.185 4.340 -0.000 0.000 0.292 9 R C -0.301 176.009 176.300 0.017 0.000 0.969 9 R CA -1.097 55.013 56.100 0.016 0.000 0.887 9 R CB 2.561 32.871 30.300 0.017 0.000 1.180 9 R HN 0.578 nan 8.270 nan 0.000 0.450 10 R N 1.204 121.717 120.500 0.020 0.000 2.604 10 R HA 0.147 4.487 4.340 -0.000 0.000 0.270 10 R C -1.268 175.043 176.300 0.018 0.000 1.052 10 R CA -0.897 55.214 56.100 0.018 0.000 0.902 10 R CB 0.937 31.249 30.300 0.020 0.000 1.233 10 R HN 0.535 nan 8.270 nan 0.000 0.455 11 K N 3.017 123.425 120.400 0.013 0.000 3.985 11 K HA -0.308 4.012 4.320 -0.000 0.000 0.274 11 K C -0.736 175.873 176.600 0.015 0.000 0.799 11 K CA 1.721 58.014 56.287 0.011 0.000 0.661 11 K CB -0.825 31.680 32.500 0.008 0.000 1.778 11 K HN 0.856 nan 8.250 nan 0.000 0.429 12 E N -2.535 117.675 120.200 0.016 0.000 2.513 12 E HA -0.246 4.104 4.350 -0.000 0.000 0.257 12 E C -1.184 175.430 176.600 0.023 0.000 1.098 12 E CA 0.985 57.396 56.400 0.018 0.000 0.752 12 E CB -1.086 28.623 29.700 0.016 0.000 1.324 12 E HN 0.619 nan 8.360 nan 0.000 0.403 13 A N -0.199 122.637 122.820 0.027 0.000 2.398 13 A HA 0.712 5.032 4.320 -0.000 0.000 0.301 13 A C -0.700 176.903 177.584 0.031 0.000 1.041 13 A CA -0.353 51.706 52.037 0.036 0.000 0.711 13 A CB 1.935 20.964 19.000 0.047 0.000 1.240 13 A HN 0.198 nan 8.150 nan 0.000 0.420 14 V N 1.083 121.013 119.914 0.027 0.000 2.555 14 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 14 V C 0.300 176.400 176.094 0.009 0.000 1.038 14 V CA -0.042 62.270 62.300 0.019 0.000 0.887 14 V CB 1.616 33.448 31.823 0.015 0.000 0.991 14 V HN 1.468 nan 8.190 nan 0.000 0.434 15 A N 4.681 127.504 122.820 0.005 0.000 2.475 15 A HA 0.861 5.181 4.320 -0.000 0.000 0.301 15 A C -0.700 176.860 177.584 -0.039 0.000 1.059 15 A CA -0.874 51.149 52.037 -0.024 0.000 0.710 15 A CB 1.720 20.726 19.000 0.011 0.000 1.288 15 A HN 0.757 nan 8.150 nan 0.000 0.408 16 R N 1.433 121.845 120.500 -0.146 0.000 2.275 16 R HA 0.473 4.813 4.340 -0.000 0.000 0.326 16 R C -1.314 174.772 176.300 -0.356 0.000 0.973 16 R CA -0.486 55.480 56.100 -0.222 0.000 0.854 16 R CB 1.611 31.567 30.300 -0.574 0.000 1.156 16 R HN 0.426 nan 8.270 nan 0.000 0.487 17 V N 4.824 124.693 119.914 -0.075 0.000 2.406 17 V HA 0.289 4.409 4.120 -0.000 0.000 0.272 17 V C -0.030 176.225 176.094 0.268 0.000 1.043 17 V CA -0.007 62.291 62.300 -0.002 0.000 0.915 17 V CB 0.759 32.604 31.823 0.035 0.000 0.988 17 V HN 0.677 nan 8.190 nan 0.000 0.466 18 F N 5.531 125.577 119.950 0.160 0.000 2.453 18 F HA 0.434 4.961 4.527 0.000 0.000 0.358 18 F C 0.320 176.264 175.800 0.240 0.000 1.129 18 F CA -0.723 57.411 58.000 0.224 0.000 1.200 18 F CB 0.950 40.091 39.000 0.234 0.000 1.431 18 F HN 0.292 nan 8.300 nan 0.000 0.503 19 L N 3.123 124.618 121.223 0.454 0.000 2.467 19 L HA 0.423 4.763 4.340 -0.000 0.000 0.270 19 L C -0.108 177.053 176.870 0.486 0.000 1.205 19 L CA 0.099 55.200 54.840 0.435 0.000 0.828 19 L CB 0.857 43.136 42.059 0.367 0.000 1.101 19 L HN 0.543 nan 8.230 nan 0.000 0.479 20 R N 1.559 122.344 120.500 0.476 0.000 2.563 20 R HA 0.260 4.600 4.340 -0.000 0.000 0.262 20 R C -2.719 173.552 176.300 -0.049 0.000 1.128 20 R CA -1.568 54.658 56.100 0.211 0.000 0.969 20 R CB 1.848 32.222 30.300 0.123 0.000 1.251 20 R HN 0.234 nan 8.270 nan 0.000 0.442 21 P HA 0.144 nan 4.420 nan 0.000 0.264 21 P C -0.356 176.820 177.300 -0.205 0.000 1.236 21 P CA 0.274 63.076 63.100 -0.497 0.000 0.811 21 P CB 0.990 32.464 31.700 -0.377 0.000 0.840 22 G N 2.824 111.534 108.800 -0.151 0.000 2.696 22 G HA2 0.002 3.962 3.960 -0.000 0.000 0.151 22 G HA3 0.002 3.962 3.960 -0.000 0.000 0.151 22 G C 0.587 175.471 174.900 -0.027 0.000 1.197 22 G CA -0.226 44.838 45.100 -0.061 0.000 1.053 22 G HN 0.377 nan 8.290 nan 0.000 0.546 23 N N -0.641 118.059 118.700 -0.001 0.000 2.109 23 N HA 0.219 4.959 4.740 -0.000 0.000 0.188 23 N C 1.528 177.053 175.510 0.025 0.000 1.034 23 N CA 1.831 54.888 53.050 0.011 0.000 0.846 23 N CB 0.129 38.625 38.487 0.014 0.000 1.010 23 N HN 1.279 nan 8.380 nan 0.000 0.425 24 G N 0.684 109.508 108.800 0.040 0.000 2.273 24 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.162 24 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.162 24 G C -0.302 174.613 174.900 0.026 0.000 1.006 24 G CA 0.002 45.131 45.100 0.049 0.000 0.704 24 G HN 0.548 nan 8.290 nan 0.000 0.487 25 K N 0.286 120.708 120.400 0.036 0.000 2.230 25 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 25 K C -0.417 176.216 176.600 0.056 0.000 1.008 25 K CA -0.322 55.990 56.287 0.042 0.000 0.910 25 K CB 1.580 34.112 32.500 0.055 0.000 0.994 25 K HN 0.194 nan 8.250 nan 0.000 0.495 26 V N 0.872 120.835 119.914 0.081 0.000 2.656 26 V HA 0.299 4.419 4.120 -0.000 0.000 0.307 26 V C -0.891 175.327 176.094 0.208 0.000 1.051 26 V CA -0.870 61.507 62.300 0.129 0.000 0.893 26 V CB 2.132 33.982 31.823 0.044 0.000 0.999 26 V HN 0.951 nan 8.190 nan 0.000 0.426 27 T N 3.404 118.094 114.554 0.226 0.000 2.934 27 T HA 0.482 4.832 4.350 -0.000 0.000 0.328 27 T C -0.545 174.268 174.700 0.188 0.000 1.068 27 T CA -0.310 61.923 62.100 0.222 0.000 1.018 27 T CB 1.227 70.258 68.868 0.271 0.000 1.009 27 T HN 0.333 nan 8.240 nan 0.000 0.471 28 V N 4.197 124.144 119.914 0.056 0.000 2.398 28 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 28 V C 0.294 176.241 176.094 -0.246 0.000 1.026 28 V CA -0.974 61.253 62.300 -0.122 0.000 0.868 28 V CB 0.943 32.656 31.823 -0.183 0.000 0.982 28 V HN 0.985 nan 8.190 nan 0.000 0.443 29 N N 4.726 123.282 118.700 -0.241 0.000 2.699 29 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 29 N C 1.087 176.523 175.510 -0.124 0.000 0.993 29 N CA 1.520 54.438 53.050 -0.221 0.000 0.759 29 N CB -0.978 37.246 38.487 -0.439 0.000 0.906 29 N HN 1.338 nan 8.380 nan 0.000 0.541 30 G N -1.101 107.713 108.800 0.023 0.000 4.655 30 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.220 30 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.220 30 G C 0.048 174.952 174.900 0.006 0.000 1.403 30 G CA 0.412 45.527 45.100 0.025 0.000 0.931 30 G HN 0.567 nan 8.290 nan 0.000 0.654 31 Q N 2.003 121.777 119.800 -0.044 0.000 2.333 31 Q HA 0.255 4.595 4.340 -0.000 0.000 0.299 31 Q C 0.213 176.221 176.000 0.015 0.000 1.067 31 Q CA 0.376 56.169 55.803 -0.017 0.000 0.943 31 Q CB 0.511 29.236 28.738 -0.022 0.000 1.233 31 Q HN 0.596 nan 8.270 nan 0.000 0.401 32 D N 1.582 122.013 120.400 0.052 0.000 2.455 32 D HA -0.109 4.531 4.640 -0.000 0.000 0.241 32 D C 0.601 176.985 176.300 0.139 0.000 1.138 32 D CA 0.029 54.094 54.000 0.108 0.000 0.877 32 D CB 0.505 41.368 40.800 0.105 0.000 1.187 32 D HN 0.551 nan 8.370 nan 0.000 0.451 33 F N 4.826 124.802 119.950 0.044 0.000 2.094 33 F HA -0.363 4.164 4.527 0.000 0.000 0.296 33 F C 1.619 177.495 175.800 0.128 0.000 1.070 33 F CA 2.059 60.106 58.000 0.079 0.000 1.255 33 F CB -0.097 38.980 39.000 0.129 0.000 1.000 33 F HN 0.474 nan 8.300 nan 0.000 0.490 34 N N -0.252 118.567 118.700 0.198 0.000 2.422 34 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 34 N C 1.627 177.162 175.510 0.043 0.000 1.080 34 N CA 0.941 54.060 53.050 0.116 0.000 0.893 34 N CB -0.085 38.514 38.487 0.187 0.000 0.973 34 N HN 0.448 nan 8.380 nan 0.000 0.456 35 E N 0.505 120.722 120.200 0.029 0.000 2.060 35 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 35 E C 1.712 178.310 176.600 -0.005 0.000 0.974 35 E CA 0.669 57.080 56.400 0.020 0.000 0.808 35 E CB -0.387 29.332 29.700 0.032 0.000 0.768 35 E HN 0.236 nan 8.360 nan 0.000 0.453 36 Y N 0.038 120.180 120.300 -0.263 0.000 2.242 36 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 36 Y C 0.416 176.087 175.900 -0.382 0.000 1.137 36 Y CA 1.038 58.888 58.100 -0.416 0.000 1.181 36 Y CB -0.064 37.962 38.460 -0.723 0.000 0.989 36 Y HN -0.001 nan 8.280 nan 0.000 0.527 37 F N 1.660 121.463 119.950 -0.245 0.000 2.611 37 F HA 0.224 4.751 4.527 -0.000 0.000 0.321 37 F C 0.510 176.187 175.800 -0.205 0.000 1.208 37 F CA -0.772 57.022 58.000 -0.344 0.000 1.249 37 F CB 0.019 38.747 39.000 -0.453 0.000 1.514 37 F HN -0.160 nan 8.300 nan 0.000 0.561 38 Q N 1.392 121.188 119.800 -0.006 0.000 2.323 38 Q HA 0.237 4.577 4.340 -0.000 0.000 0.257 38 Q C 0.942 176.936 176.000 -0.009 0.000 1.022 38 Q CA 0.405 56.206 55.803 -0.003 0.000 0.919 38 Q CB 1.201 29.933 28.738 -0.010 0.000 1.220 38 Q HN 0.878 nan 8.270 nan 0.000 0.427 39 G N 3.815 112.614 108.800 -0.003 0.000 2.143 39 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 39 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 39 G C -0.005 174.879 174.900 -0.028 0.000 0.981 39 G CA 0.140 45.233 45.100 -0.012 0.000 0.665 39 G HN 0.527 nan 8.290 nan 0.000 0.528 40 L N 1.457 122.656 121.223 -0.040 0.000 2.270 40 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 40 L C 2.117 178.933 176.870 -0.090 0.000 1.059 40 L CA -1.062 53.729 54.840 -0.083 0.000 0.839 40 L CB 1.030 43.004 42.059 -0.141 0.000 1.221 40 L HN -0.040 nan 8.230 nan 0.000 0.431 41 V N 3.045 122.920 119.914 -0.066 0.000 2.222 41 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 41 V C 2.549 178.602 176.094 -0.068 0.000 1.060 41 V CA 2.108 64.377 62.300 -0.051 0.000 1.027 41 V CB -0.680 31.119 31.823 -0.040 0.000 0.644 41 V HN 0.841 nan 8.190 nan 0.000 0.448 42 R N -0.164 120.278 120.500 -0.096 0.000 2.103 42 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 42 R C 2.367 178.583 176.300 -0.140 0.000 1.142 42 R CA 1.503 57.539 56.100 -0.107 0.000 0.960 42 R CB -0.974 29.250 30.300 -0.127 0.000 0.858 42 R HN 0.580 nan 8.270 nan 0.000 0.439 43 A N 1.056 123.724 122.820 -0.254 0.000 1.818 43 A HA -0.380 3.940 4.320 -0.000 0.000 0.310 43 A C 2.238 179.783 177.584 -0.065 0.000 3.572 43 A CA 3.249 55.067 52.037 -0.364 0.000 0.984 43 A CB -1.578 17.286 19.000 -0.226 0.000 0.719 43 A HN 0.176 nan 8.150 nan 0.000 0.500 44 V N -0.731 119.225 119.914 0.070 0.000 2.256 44 V HA -0.398 3.721 4.120 -0.000 0.000 0.256 44 V C 2.884 179.036 176.094 0.097 0.000 1.060 44 V CA 4.084 66.470 62.300 0.144 0.000 1.081 44 V CB -2.073 29.787 31.823 0.063 0.000 0.709 44 V HN 1.487 nan 8.190 nan 0.000 0.471 45 A N 0.393 123.225 122.820 0.020 0.000 1.971 45 A HA -0.407 3.913 4.320 -0.000 0.000 0.231 45 A C 2.440 180.007 177.584 -0.028 0.000 1.546 45 A CA 4.385 56.418 52.037 -0.007 0.000 0.716 45 A CB -1.431 17.560 19.000 -0.014 0.000 0.839 45 A HN 1.235 nan 8.150 nan 0.000 0.513 46 A N -0.748 122.097 122.820 0.043 0.000 1.896 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 46 A C 2.118 179.661 177.584 -0.068 0.000 1.206 46 A CA 2.056 54.142 52.037 0.080 0.000 0.647 46 A CB -0.752 18.500 19.000 0.421 0.000 0.828 46 A HN 0.726 nan 8.150 nan 0.000 0.455 47 L N -1.488 119.659 121.223 -0.127 0.000 2.418 47 L HA -0.038 4.302 4.340 -0.000 0.000 0.218 47 L C 2.255 178.961 176.870 -0.273 0.000 1.125 47 L CA 0.836 55.523 54.840 -0.255 0.000 0.835 47 L CB -0.532 41.332 42.059 -0.325 0.000 0.953 47 L HN 0.363 nan 8.230 nan 0.000 0.454 48 E N 1.638 121.688 120.200 -0.250 0.000 2.200 48 E HA -0.229 4.121 4.350 -0.000 0.000 0.211 48 E C -0.601 175.691 176.600 -0.515 0.000 1.048 48 E CA 2.153 58.375 56.400 -0.298 0.000 0.851 48 E CB -1.118 28.441 29.700 -0.235 0.000 0.747 48 E HN 0.331 nan 8.360 nan 0.000 0.462 49 P HA -0.160 nan 4.420 nan 0.000 0.223 49 P C 1.284 178.314 177.300 -0.450 0.000 1.144 49 P CA 1.147 63.748 63.100 -0.832 0.000 0.783 49 P CB -0.009 31.255 31.700 -0.726 0.000 0.771 50 L N -0.322 120.679 121.223 -0.370 0.000 2.022 50 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 50 L C 2.897 179.624 176.870 -0.238 0.000 1.076 50 L CA 1.275 55.928 54.840 -0.310 0.000 0.749 50 L CB -0.925 40.976 42.059 -0.264 0.000 0.903 50 L HN -0.186 nan 8.230 nan 0.000 0.439 51 R N 0.481 120.871 120.500 -0.183 0.000 2.226 51 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 51 R C 2.279 178.522 176.300 -0.096 0.000 1.161 51 R CA 1.173 57.206 56.100 -0.113 0.000 0.997 51 R CB -0.652 29.600 30.300 -0.080 0.000 0.870 51 R HN 0.407 nan 8.270 nan 0.000 0.465 52 A N 0.722 123.468 122.820 -0.123 0.000 1.972 52 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 52 A C 1.879 179.392 177.584 -0.119 0.000 1.169 52 A CA 1.625 53.626 52.037 -0.061 0.000 0.635 52 A CB -0.044 18.957 19.000 0.001 0.000 0.810 52 A HN 0.234 nan 8.150 nan 0.000 0.446 53 V N -4.653 115.125 119.914 -0.227 0.000 3.085 53 V HA 0.278 4.398 4.120 -0.000 0.000 0.345 53 V C -0.343 175.678 176.094 -0.123 0.000 1.397 53 V CA 0.149 62.286 62.300 -0.270 0.000 1.165 53 V CB -0.475 30.874 31.823 -0.790 0.000 1.153 53 V HN 0.424 nan 8.190 nan 0.000 0.495 54 D N 0.058 120.411 120.400 -0.078 0.000 2.945 54 D HA -0.198 4.442 4.640 -0.000 0.000 0.225 54 D C 0.913 177.217 176.300 0.007 0.000 1.158 54 D CA 1.259 55.248 54.000 -0.018 0.000 0.805 54 D CB -1.151 39.663 40.800 0.024 0.000 1.098 54 D HN 0.841 nan 8.370 nan 0.000 0.426 55 A N -0.329 122.466 122.820 -0.042 0.000 3.474 55 A HA 0.658 4.978 4.320 -0.000 0.000 0.159 55 A C 1.742 179.333 177.584 0.012 0.000 1.939 55 A CA 0.768 52.817 52.037 0.020 0.000 1.265 55 A CB -0.053 18.864 19.000 -0.139 0.000 1.818 55 A HN 0.431 nan 8.150 nan 0.000 0.767 56 L N -2.911 118.310 121.223 -0.004 0.000 3.911 56 L HA -0.263 4.077 4.340 -0.000 0.000 0.053 56 L C 1.378 178.279 176.870 0.050 0.000 4.160 56 L CA 1.404 56.235 54.840 -0.014 0.000 0.837 56 L CB -1.379 40.645 42.059 -0.057 0.000 3.418 56 L HN 0.979 nan 8.230 nan 0.000 0.897 57 G N -0.449 108.370 108.800 0.033 0.000 3.325 57 G HA2 0.175 4.135 3.960 -0.000 0.000 0.242 57 G HA3 0.175 4.135 3.960 -0.000 0.000 0.242 57 G C 0.817 175.750 174.900 0.054 0.000 1.120 57 G CA 0.597 45.718 45.100 0.036 0.000 1.778 57 G HN 0.398 nan 8.290 nan 0.000 0.610 58 R N -1.208 119.349 120.500 0.095 0.000 2.771 58 R HA 0.177 4.517 4.340 -0.000 0.000 0.177 58 R C -0.073 176.219 176.300 -0.012 0.000 0.937 58 R CA 0.111 56.256 56.100 0.076 0.000 1.536 58 R CB -0.036 30.373 30.300 0.181 0.000 1.696 58 R HN 0.293 nan 8.270 nan 0.000 0.550 59 F N 0.586 120.499 119.950 -0.062 0.000 2.893 59 F HA 0.478 5.005 4.527 -0.000 0.000 0.152 59 F C 0.471 176.257 175.800 -0.022 0.000 1.391 59 F CA 0.439 58.404 58.000 -0.058 0.000 0.935 59 F CB 0.250 39.197 39.000 -0.089 0.000 2.055 59 F HN -0.126 nan 8.300 nan 0.000 0.498 60 D N -1.764 118.794 120.400 0.264 0.000 3.105 60 D HA 0.420 5.060 4.640 -0.000 0.000 0.297 60 D C -2.079 174.326 176.300 0.175 0.000 1.148 60 D CA -0.101 53.986 54.000 0.146 0.000 0.721 60 D CB 0.870 41.736 40.800 0.109 0.000 1.295 60 D HN 0.607 nan 8.370 nan 0.000 0.457 61 A N 1.205 124.114 122.820 0.148 0.000 2.491 61 A HA 0.535 4.855 4.320 -0.000 0.000 0.293 61 A C -2.139 175.598 177.584 0.254 0.000 1.047 61 A CA -0.567 51.576 52.037 0.176 0.000 0.735 61 A CB 1.095 20.134 19.000 0.065 0.000 1.281 61 A HN 0.441 nan 8.150 nan 0.000 0.398 62 Y N 3.823 124.222 120.300 0.165 0.000 2.345 62 Y HA 0.757 5.307 4.550 -0.000 0.000 0.331 62 Y C -1.073 174.902 175.900 0.124 0.000 0.959 62 Y CA -1.491 56.704 58.100 0.158 0.000 1.204 62 Y CB 0.690 39.281 38.460 0.219 0.000 1.135 62 Y HN 0.580 nan 8.280 nan 0.000 0.477 63 I N 5.231 125.611 120.570 -0.316 0.000 2.689 63 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 63 I C -0.513 175.299 176.117 -0.508 0.000 1.059 63 I CA -0.874 60.174 61.300 -0.420 0.000 1.055 63 I CB 2.663 40.603 38.000 -0.101 0.000 1.243 63 I HN 0.474 nan 8.210 nan 0.000 0.425 64 T N 3.945 118.213 114.554 -0.477 0.000 2.885 64 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 64 T C -0.959 173.614 174.700 -0.211 0.000 1.019 64 T CA -0.675 61.211 62.100 -0.356 0.000 1.010 64 T CB 2.446 71.096 68.868 -0.364 0.000 1.022 64 T HN 0.361 nan 8.240 nan 0.000 0.466 65 V N 2.900 122.715 119.914 -0.165 0.000 2.697 65 V HA 0.697 4.817 4.120 -0.000 0.000 0.300 65 V C -1.397 174.674 176.094 -0.038 0.000 1.115 65 V CA -0.658 61.606 62.300 -0.061 0.000 0.912 65 V CB 1.646 33.486 31.823 0.028 0.000 1.024 65 V HN 0.865 nan 8.190 nan 0.000 0.431 66 R N 4.809 125.303 120.500 -0.010 0.000 2.621 66 R HA 0.744 5.084 4.340 -0.000 0.000 0.284 66 R C -0.285 176.029 176.300 0.023 0.000 0.998 66 R CA 0.354 56.456 56.100 0.003 0.000 0.895 66 R CB 2.007 32.298 30.300 -0.016 0.000 1.195 66 R HN 1.938 nan 8.270 nan 0.000 0.450 67 G N 1.522 110.343 108.800 0.034 0.000 2.907 67 G HA2 0.316 4.276 3.960 -0.000 0.000 0.686 67 G HA3 0.316 4.276 3.960 -0.000 0.000 0.686 67 G C 0.179 175.105 174.900 0.044 0.000 1.115 67 G CA -0.356 44.765 45.100 0.034 0.000 0.760 67 G HN 1.369 nan 8.290 nan 0.000 0.620 68 G N 0.144 108.966 108.800 0.037 0.000 2.542 68 G HA2 0.523 4.483 3.960 -0.000 0.000 0.235 68 G HA3 0.523 4.483 3.960 -0.000 0.000 0.235 68 G C 0.896 175.821 174.900 0.041 0.000 1.286 68 G CA 0.846 45.967 45.100 0.035 0.000 0.904 68 G HN 2.702 nan 8.290 nan 0.000 0.577 69 G N -1.053 107.767 108.800 0.034 0.000 2.452 69 G HA2 0.623 4.583 3.960 -0.000 0.000 0.324 69 G HA3 0.623 4.583 3.960 -0.000 0.000 0.324 69 G C 0.737 175.658 174.900 0.036 0.000 1.214 69 G CA 0.510 45.626 45.100 0.026 0.000 0.947 69 G HN 0.810 nan 8.290 nan 0.000 0.478 70 K N 0.788 121.209 120.400 0.035 0.000 2.117 70 K HA -0.278 4.042 4.320 -0.000 0.000 0.215 70 K C 2.804 179.395 176.600 -0.015 0.000 1.053 70 K CA 2.111 58.441 56.287 0.072 0.000 0.935 70 K CB -0.178 32.316 32.500 -0.010 0.000 0.719 70 K HN 0.485 nan 8.250 nan 0.000 0.460 71 S N 0.246 115.904 115.700 -0.070 0.000 2.444 71 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 71 S C 2.200 176.765 174.600 -0.059 0.000 1.042 71 S CA 2.044 60.182 58.200 -0.102 0.000 1.132 71 S CB -1.070 62.089 63.200 -0.069 0.000 1.099 71 S HN 0.466 nan 8.310 nan 0.000 0.417 72 G N 1.007 109.795 108.800 -0.019 0.000 2.545 72 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 72 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 72 G C 1.539 176.454 174.900 0.025 0.000 1.126 72 G CA 1.262 46.364 45.100 0.003 0.000 0.754 72 G HN 0.754 nan 8.290 nan 0.000 0.583 73 Q N -0.175 119.660 119.800 0.058 0.000 2.050 73 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 73 Q C 2.680 178.750 176.000 0.117 0.000 0.980 73 Q CA 1.083 56.962 55.803 0.127 0.000 0.840 73 Q CB -0.248 28.637 28.738 0.246 0.000 0.898 73 Q HN 0.539 nan 8.270 nan 0.000 0.424 74 I N 1.594 122.173 120.570 0.014 0.000 2.068 74 I HA -0.342 3.828 4.170 -0.000 0.000 0.238 74 I C 1.918 178.030 176.117 -0.007 0.000 1.046 74 I CA 1.484 62.732 61.300 -0.087 0.000 1.306 74 I CB -0.574 37.228 38.000 -0.330 0.000 1.023 74 I HN 0.241 nan 8.210 nan 0.000 0.399 75 D N 0.817 121.206 120.400 -0.019 0.000 2.158 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 75 D C 2.132 178.447 176.300 0.026 0.000 0.995 75 D CA 1.682 55.687 54.000 0.009 0.000 0.846 75 D CB -0.045 40.761 40.800 0.010 0.000 0.941 75 D HN 0.439 nan 8.370 nan 0.000 0.456 76 A N 1.003 123.844 122.820 0.036 0.000 1.855 76 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 76 A C 2.402 180.011 177.584 0.042 0.000 1.191 76 A CA 0.754 52.814 52.037 0.039 0.000 0.613 76 A CB -0.721 18.308 19.000 0.048 0.000 0.829 76 A HN 0.140 nan 8.150 nan 0.000 0.442 77 I N -0.238 120.381 120.570 0.082 0.000 2.118 77 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 77 I C 2.621 178.763 176.117 0.042 0.000 1.070 77 I CA 2.005 63.364 61.300 0.099 0.000 1.327 77 I CB -0.306 37.834 38.000 0.233 0.000 1.034 77 I HN 0.416 nan 8.210 nan 0.000 0.405 78 K N 1.231 121.649 120.400 0.031 0.000 1.981 78 K HA -0.283 4.037 4.320 -0.000 0.000 0.228 78 K C 2.218 178.784 176.600 -0.056 0.000 1.050 78 K CA 2.092 58.352 56.287 -0.044 0.000 1.001 78 K CB -0.857 31.619 32.500 -0.039 0.000 0.738 78 K HN 0.240 nan 8.250 nan 0.000 0.447 79 L N 1.197 122.415 121.223 -0.008 0.000 2.103 79 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 79 L C 2.241 179.093 176.870 -0.030 0.000 1.080 79 L CA 2.561 57.403 54.840 0.004 0.000 0.764 79 L CB -1.701 40.371 42.059 0.022 0.000 0.890 79 L HN 0.561 nan 8.230 nan 0.000 0.435 80 G N 0.385 109.166 108.800 -0.033 0.000 2.511 80 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 80 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 80 G C 1.677 176.536 174.900 -0.068 0.000 1.218 80 G CA 1.103 46.169 45.100 -0.056 0.000 0.788 80 G HN 0.453 nan 8.290 nan 0.000 0.560 81 I N 1.661 122.192 120.570 -0.065 0.000 2.145 81 I HA -0.329 3.841 4.170 -0.000 0.000 0.244 81 I C 3.343 179.389 176.117 -0.118 0.000 1.075 81 I CA 1.220 62.463 61.300 -0.096 0.000 1.332 81 I CB -0.367 37.546 38.000 -0.145 0.000 1.033 81 I HN 0.291 nan 8.210 nan 0.000 0.410 82 A N 1.019 123.767 122.820 -0.120 0.000 1.869 82 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 82 A C 2.359 179.917 177.584 -0.044 0.000 1.203 82 A CA 2.161 54.145 52.037 -0.089 0.000 0.638 82 A CB -0.812 18.168 19.000 -0.033 0.000 0.831 82 A HN 0.379 nan 8.150 nan 0.000 0.450 83 R N -0.598 119.875 120.500 -0.045 0.000 2.127 83 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 83 R C 2.426 178.710 176.300 -0.028 0.000 1.134 83 R CA 1.166 57.238 56.100 -0.046 0.000 0.975 83 R CB -0.541 29.698 30.300 -0.101 0.000 0.865 83 R HN 0.573 nan 8.270 nan 0.000 0.447 84 A N 1.484 124.288 122.820 -0.026 0.000 1.825 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 84 A C 2.028 179.664 177.584 0.087 0.000 1.206 84 A CA 0.908 52.985 52.037 0.066 0.000 0.609 84 A CB -0.743 18.321 19.000 0.106 0.000 0.851 84 A HN 0.168 nan 8.150 nan 0.000 0.445 85 L N -0.200 121.020 121.223 -0.005 0.000 2.232 85 L HA -0.266 4.074 4.340 -0.000 0.000 0.219 85 L C 2.445 179.452 176.870 0.228 0.000 1.086 85 L CA 1.883 56.737 54.840 0.024 0.000 0.789 85 L CB -0.608 41.392 42.059 -0.098 0.000 0.890 85 L HN 0.243 nan 8.230 nan 0.000 0.441 86 V N -1.595 118.408 119.914 0.149 0.000 2.239 86 V HA -0.295 3.825 4.120 -0.000 0.000 0.242 86 V C 2.352 178.510 176.094 0.105 0.000 1.038 86 V CA 1.689 64.073 62.300 0.140 0.000 1.002 86 V CB -0.567 31.310 31.823 0.090 0.000 0.641 86 V HN 0.481 nan 8.190 nan 0.000 0.449 87 Q N -0.866 119.009 119.800 0.125 0.000 2.045 87 Q HA -0.352 3.988 4.340 -0.000 0.000 0.215 87 Q C 2.098 178.175 176.000 0.128 0.000 1.026 87 Q CA 2.966 58.868 55.803 0.166 0.000 0.885 87 Q CB -0.646 28.264 28.738 0.287 0.000 0.984 87 Q HN 0.737 nan 8.270 nan 0.000 0.414 88 Y N 1.433 121.674 120.300 -0.099 0.000 1.978 88 Y HA -0.271 4.279 4.550 0.000 0.000 0.247 88 Y C 0.974 176.721 175.900 -0.255 0.000 1.102 88 Y CA 2.074 59.880 58.100 -0.490 0.000 1.069 88 Y CB -0.325 37.741 38.460 -0.656 0.000 0.954 88 Y HN 0.109 nan 8.280 nan 0.000 0.488 89 N N 1.457 119.982 118.700 -0.292 0.000 2.817 89 N HA 0.241 4.981 4.740 -0.000 0.000 0.234 89 N C -2.226 173.123 175.510 -0.268 0.000 1.066 89 N CA -2.413 50.309 53.050 -0.546 0.000 0.926 89 N CB 0.986 38.824 38.487 -1.082 0.000 1.176 89 N HN 0.139 nan 8.380 nan 0.000 0.506 90 P HA -0.084 nan 4.420 nan 0.000 0.226 90 P C -0.049 177.237 177.300 -0.024 0.000 1.146 90 P CA 0.892 63.972 63.100 -0.033 0.000 0.773 90 P CB 0.521 32.205 31.700 -0.027 0.000 0.772 91 D N -0.750 119.589 120.400 -0.101 0.000 2.144 91 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 91 D C 2.020 178.362 176.300 0.070 0.000 0.984 91 D CA 0.982 54.951 54.000 -0.051 0.000 0.834 91 D CB -1.037 39.692 40.800 -0.118 0.000 0.955 91 D HN 0.287 nan 8.370 nan 0.000 0.465 92 Y N 1.149 121.456 120.300 0.011 0.000 2.062 92 Y HA -0.376 4.174 4.550 0.000 0.000 0.273 92 Y C 2.551 178.464 175.900 0.022 0.000 1.206 92 Y CA 1.143 59.256 58.100 0.022 0.000 1.125 92 Y CB -0.118 38.358 38.460 0.027 0.000 0.951 92 Y HN -0.058 nan 8.280 nan 0.000 0.501 93 R N -0.145 120.471 120.500 0.193 0.000 2.227 93 R HA -0.379 3.961 4.340 -0.000 0.000 0.246 93 R C 2.432 178.783 176.300 0.085 0.000 1.119 93 R CA 1.784 57.950 56.100 0.109 0.000 0.930 93 R CB -1.211 29.133 30.300 0.073 0.000 0.912 93 R HN 0.471 nan 8.270 nan 0.000 0.435 94 A N 0.703 123.570 122.820 0.079 0.000 2.001 94 A HA -0.285 4.035 4.320 -0.000 0.000 0.224 94 A C 2.078 179.692 177.584 0.050 0.000 1.203 94 A CA 2.135 54.206 52.037 0.056 0.000 0.667 94 A CB -0.371 18.664 19.000 0.058 0.000 0.823 94 A HN 0.160 nan 8.150 nan 0.000 0.473 95 K N -1.943 118.499 120.400 0.069 0.000 2.348 95 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 95 K C 1.611 178.234 176.600 0.040 0.000 1.052 95 K CA 0.388 56.701 56.287 0.044 0.000 1.004 95 K CB -0.096 32.431 32.500 0.045 0.000 0.873 95 K HN 0.415 nan 8.250 nan 0.000 0.523 96 L N 1.443 122.701 121.223 0.058 0.000 2.240 96 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 96 L C 1.678 178.588 176.870 0.066 0.000 1.106 96 L CA 1.593 56.495 54.840 0.104 0.000 0.793 96 L CB -0.028 42.090 42.059 0.097 0.000 0.927 96 L HN -0.055 nan 8.230 nan 0.000 0.446 97 K N -0.459 119.957 120.400 0.026 0.000 2.228 97 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 97 K C -0.621 175.942 176.600 -0.062 0.000 1.051 97 K CA 0.912 57.192 56.287 -0.013 0.000 0.960 97 K CB -0.919 31.583 32.500 0.002 0.000 0.743 97 K HN 0.319 nan 8.250 nan 0.000 0.458 98 P HA -0.099 nan 4.420 nan 0.000 0.228 98 P C 0.689 177.897 177.300 -0.153 0.000 1.151 98 P CA 0.911 63.964 63.100 -0.078 0.000 0.770 98 P CB 0.227 31.898 31.700 -0.049 0.000 0.786 99 L N -3.084 117.996 121.223 -0.239 0.000 2.616 99 L HA 0.314 4.654 4.340 -0.000 0.000 0.229 99 L C 1.807 178.327 176.870 -0.584 0.000 1.110 99 L CA 1.177 55.696 54.840 -0.535 0.000 0.884 99 L CB -1.487 40.042 42.059 -0.882 0.000 1.115 99 L HN 0.138 nan 8.230 nan 0.000 0.481 100 G N 0.369 108.998 108.800 -0.284 0.000 2.205 100 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 100 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 100 G C 1.134 175.986 174.900 -0.080 0.000 0.977 100 G CA 0.791 45.795 45.100 -0.160 0.000 0.652 100 G HN 0.379 nan 8.290 nan 0.000 0.539 101 F N 0.113 120.044 119.950 -0.031 0.000 2.229 101 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 101 F C 2.642 178.422 175.800 -0.032 0.000 1.043 101 F CA 1.344 59.323 58.000 -0.036 0.000 1.339 101 F CB -0.217 38.753 39.000 -0.050 0.000 1.076 101 F HN 0.306 nan 8.300 nan 0.000 0.518 102 L N -0.657 120.647 121.223 0.135 0.000 2.395 102 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 102 L C 0.911 177.806 176.870 0.043 0.000 1.130 102 L CA 0.461 55.344 54.840 0.073 0.000 0.826 102 L CB -0.721 41.368 42.059 0.051 0.000 0.941 102 L HN -0.027 nan 8.230 nan 0.000 0.451 103 T N 0.846 115.420 114.554 0.033 0.000 2.907 103 T HA 0.095 4.445 4.350 -0.000 0.000 0.298 103 T C 0.472 175.184 174.700 0.021 0.000 1.017 103 T CA -0.277 61.833 62.100 0.016 0.000 1.118 103 T CB 1.228 70.096 68.868 -0.000 0.000 0.948 103 T HN 0.090 nan 8.240 nan 0.000 0.531 104 R N 2.751 123.259 120.500 0.013 0.000 2.198 104 R HA 0.051 4.391 4.340 -0.000 0.000 0.339 104 R C -0.362 175.944 176.300 0.010 0.000 1.020 104 R CA -0.527 55.581 56.100 0.013 0.000 0.864 104 R CB 0.369 30.675 30.300 0.010 0.000 1.105 104 R HN 0.670 nan 8.270 nan 0.000 0.463 105 D N 3.736 124.143 120.400 0.012 0.000 2.455 105 D HA -0.083 4.557 4.640 -0.000 0.000 0.265 105 D C 0.553 176.856 176.300 0.005 0.000 1.284 105 D CA 0.322 54.327 54.000 0.007 0.000 0.944 105 D CB 0.909 41.715 40.800 0.009 0.000 1.121 105 D HN 0.632 nan 8.370 nan 0.000 0.525 106 A N 5.424 128.245 122.820 0.002 0.000 2.235 106 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 106 A C 1.122 178.707 177.584 0.001 0.000 1.172 106 A CA 0.158 52.196 52.037 0.002 0.000 0.786 106 A CB 0.085 19.085 19.000 -0.000 0.000 0.804 106 A HN 0.525 nan 8.150 nan 0.000 0.479 107 R N 0.106 120.606 120.500 -0.000 0.000 2.370 107 R HA 0.381 4.721 4.340 -0.000 0.000 0.309 107 R C -0.702 175.598 176.300 0.000 0.000 1.059 107 R CA -0.011 56.088 56.100 -0.001 0.000 0.981 107 R CB 0.617 30.915 30.300 -0.003 0.000 0.972 107 R HN 0.186 nan 8.270 nan 0.000 0.437 108 V N 2.392 122.306 119.914 0.000 0.000 3.145 108 V HA 0.320 4.440 4.120 -0.000 0.000 0.311 108 V C -0.154 175.940 176.094 0.000 0.000 1.238 108 V CA -1.048 61.252 62.300 0.001 0.000 1.066 108 V CB 2.114 33.939 31.823 0.003 0.000 1.144 108 V HN 0.346 nan 8.190 nan 0.000 0.465 109 V N 1.375 121.290 119.914 0.002 0.000 2.389 109 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 109 V C 0.408 176.503 176.094 0.000 0.000 1.049 109 V CA -0.039 62.262 62.300 0.001 0.000 0.932 109 V CB 0.650 32.475 31.823 0.003 0.000 1.011 109 V HN 0.886 nan 8.190 nan 0.000 0.475 110 E N 5.367 125.566 120.200 -0.002 0.000 2.480 110 E HA 0.007 4.357 4.350 -0.000 0.000 0.258 110 E C 0.684 177.281 176.600 -0.005 0.000 0.984 110 E CA -0.484 55.913 56.400 -0.005 0.000 0.930 110 E CB 0.424 30.119 29.700 -0.008 0.000 0.936 110 E HN 0.529 nan 8.360 nan 0.000 0.466 111 R N 4.259 124.754 120.500 -0.008 0.000 2.566 111 R HA -0.100 4.240 4.340 -0.000 0.000 0.273 111 R C -0.387 175.907 176.300 -0.011 0.000 0.981 111 R CA 0.402 56.497 56.100 -0.008 0.000 1.091 111 R CB 0.471 30.762 30.300 -0.015 0.000 0.924 111 R HN 0.403 nan 8.270 nan 0.000 0.411 112 K N 5.035 125.436 120.400 0.000 0.000 2.171 112 K HA 0.056 4.376 4.320 -0.000 0.000 0.274 112 K C -0.675 175.924 176.600 -0.002 0.000 1.110 112 K CA -0.232 56.060 56.287 0.008 0.000 0.952 112 K CB 0.067 32.583 32.500 0.025 0.000 1.309 112 K HN 0.359 nan 8.250 nan 0.000 0.414 113 K N 2.841 123.214 120.400 -0.044 0.000 2.276 113 K HA 0.015 4.335 4.320 -0.000 0.000 0.259 113 K C 0.289 176.851 176.600 -0.062 0.000 1.001 113 K CA -0.138 56.072 56.287 -0.128 0.000 0.927 113 K CB -0.023 32.346 32.500 -0.219 0.000 0.969 113 K HN 0.352 nan 8.250 nan 0.000 0.490 114 Y N -1.163 119.150 120.300 0.023 0.000 2.260 114 Y HA 0.409 4.959 4.550 -0.000 0.000 0.339 114 Y C 1.438 177.354 175.900 0.027 0.000 1.317 114 Y CA -1.064 57.052 58.100 0.028 0.000 1.514 114 Y CB -0.310 38.163 38.460 0.021 0.000 1.382 114 Y HN 0.721 nan 8.280 nan 0.000 0.581 115 G N -0.093 108.962 108.800 0.426 0.000 2.196 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 115 G C -0.058 174.920 174.900 0.131 0.000 0.975 115 G CA 0.633 45.899 45.100 0.276 0.000 0.648 115 G HN 0.701 nan 8.290 nan 0.000 0.538 116 K N -2.221 118.252 120.400 0.122 0.000 2.469 116 K HA 0.552 4.872 4.320 -0.000 0.000 0.268 116 K C 0.220 176.933 176.600 0.188 0.000 1.027 116 K CA -1.034 55.293 56.287 0.066 0.000 0.893 116 K CB 0.972 33.483 32.500 0.018 0.000 1.460 116 K HN 0.006 nan 8.250 nan 0.000 0.449 117 H N 0.695 119.784 119.070 0.031 0.000 2.544 117 H HA 0.194 4.750 4.556 -0.000 0.000 0.269 117 H C -0.232 175.107 175.328 0.017 0.000 0.970 117 H CA 0.680 56.743 56.048 0.025 0.000 1.219 117 H CB 0.399 30.173 29.762 0.020 0.000 1.421 117 H HN 0.325 nan 8.280 nan 0.000 0.555 118 K N -1.225 119.253 120.400 0.129 0.000 3.463 118 K HA 0.391 4.711 4.320 -0.000 0.000 0.161 118 K C 0.159 176.779 176.600 0.034 0.000 0.980 118 K CA 0.546 56.875 56.287 0.071 0.000 0.911 118 K CB 1.052 33.592 32.500 0.066 0.000 0.679 118 K HN 0.072 nan 8.250 nan 0.000 0.427 119 A N 0.245 123.076 122.820 0.019 0.000 3.746 119 A HA -0.314 4.006 4.320 -0.000 0.000 0.242 119 A C 1.367 178.941 177.584 -0.016 0.000 0.736 119 A CA 2.012 54.043 52.037 -0.010 0.000 1.370 119 A CB -0.889 18.107 19.000 -0.007 0.000 1.130 119 A HN 0.441 nan 8.150 nan 0.000 0.696 120 R N -2.852 117.646 120.500 -0.002 0.000 3.718 120 R HA 0.169 4.509 4.340 -0.000 0.000 0.136 120 R C 0.760 177.057 176.300 -0.005 0.000 0.698 120 R CA -0.140 55.956 56.100 -0.007 0.000 1.110 120 R CB -0.010 30.286 30.300 -0.006 0.000 1.594 120 R HN 0.303 nan 8.270 nan 0.000 0.490 121 R N 3.272 123.777 120.500 0.008 0.000 2.936 121 R HA 0.045 4.385 4.340 -0.000 0.000 0.361 121 R C -0.778 175.502 176.300 -0.033 0.000 0.873 121 R CA 0.337 56.440 56.100 0.005 0.000 1.041 121 R CB -0.655 29.669 30.300 0.039 0.000 0.924 121 R HN 0.255 nan 8.270 nan 0.000 0.401 122 A N 7.087 129.872 122.820 -0.058 0.000 2.296 122 A HA 0.525 4.845 4.320 -0.000 0.000 0.264 122 A C -2.027 175.421 177.584 -0.225 0.000 1.097 122 A CA -1.145 50.828 52.037 -0.108 0.000 0.811 122 A CB 0.159 19.137 19.000 -0.037 0.000 1.072 122 A HN 0.638 nan 8.150 nan 0.000 0.495 123 P HA 0.262 nan 4.420 nan 0.000 0.281 123 P C -0.991 176.255 177.300 -0.090 0.000 1.249 123 P CA -0.314 62.554 63.100 -0.386 0.000 0.810 123 P CB 0.958 32.414 31.700 -0.406 0.000 1.008 124 Q N 1.720 121.477 119.800 -0.071 0.000 2.171 124 Q HA 0.509 4.849 4.340 -0.000 0.000 0.217 124 Q C -0.821 175.198 176.000 0.031 0.000 0.995 124 Q CA -0.485 55.258 55.803 -0.099 0.000 0.979 124 Q CB 0.666 29.289 28.738 -0.192 0.000 1.152 124 Q HN 0.572 nan 8.270 nan 0.000 0.525 125 Y N -2.943 117.348 120.300 -0.016 0.000 2.829 125 Y HA 0.676 5.226 4.550 -0.000 0.000 0.322 125 Y C -0.097 175.800 175.900 -0.004 0.000 1.357 125 Y CA -0.325 57.770 58.100 -0.008 0.000 1.081 125 Y CB 1.025 39.480 38.460 -0.010 0.000 1.339 125 Y HN 0.861 nan 8.280 nan 0.000 0.469 126 S N -0.178 115.619 115.700 0.163 0.000 4.585 126 S HA 0.245 4.715 4.470 -0.000 0.000 0.155 126 S C 0.002 174.678 174.600 0.127 0.000 0.954 126 S CA -0.396 57.842 58.200 0.062 0.000 1.213 126 S CB -0.506 62.705 63.200 0.019 0.000 1.901 126 S HN 0.332 nan 8.310 nan 0.000 0.805 127 K N 3.102 123.557 120.400 0.092 0.000 3.387 127 K HA 0.296 4.616 4.320 -0.000 0.000 0.300 127 K C 0.512 177.164 176.600 0.087 0.000 0.980 127 K CA -0.085 56.245 56.287 0.073 0.000 1.098 127 K CB -0.807 31.721 32.500 0.046 0.000 1.227 127 K HN 0.448 nan 8.250 nan 0.000 0.367 128 R N 0.000 120.589 120.500 0.148 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.158 56.100 0.097 0.000 0.921 128 R CB 0.000 30.381 30.300 0.134 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535