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 2xnk_1_B DATA FIRST_RESID -1 DATA SEQUENCE GPXSRNDKEP FFVKFLKSSD NSKCFFKALE SIKEFQSEEY LQIITEEEAL DATA SEQUENCE KIKENDRSLY ICDPFSGVVF DHLKKLGCRI VGPQVVIFCX HHQRCVPRAE DATA SEQUENCE HPVYNXVXSD VTISCTSLEK EKREEVHKYV QXXGGRVYRD LNVSVTHLIA DATA SEQUENCE GEVGSKKYLV AANLKKPILL PSWIKTLWEK SQEKKITRYT DINXEDFKCP DATA SEQUENCE IFLGCIIcVT GLCGLDRKEV QQLTVKHGGQ YXGQLKXNEc THLIVQEPKG DATA SEQUENCE QKYECAKRWN VHCVTTQWFF DSIEKGFCQD ESIYKTEPRP 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 -1 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 3 R N 1.729 122.244 120.500 0.024 0.000 2.096 3 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 3 R C 0.991 177.304 176.300 0.021 0.000 1.127 3 R CA 1.813 57.928 56.100 0.025 0.000 0.968 3 R CB -0.637 29.672 30.300 0.015 0.000 0.861 3 R HN 0.521 nan 8.270 nan 0.000 0.440 4 N N 0.472 119.182 118.700 0.018 0.000 2.428 4 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 4 N C -0.328 175.193 175.510 0.017 0.000 1.028 4 N CA 0.880 53.938 53.050 0.014 0.000 0.877 4 N CB 0.201 38.694 38.487 0.011 0.000 1.064 4 N HN 0.211 nan 8.380 nan 0.000 0.434 5 D N 1.342 121.754 120.400 0.020 0.000 2.741 5 D HA 0.049 4.689 4.640 -0.001 0.000 0.233 5 D C -0.172 176.149 176.300 0.035 0.000 1.160 5 D CA 0.121 54.134 54.000 0.023 0.000 1.003 5 D CB -0.006 40.805 40.800 0.018 0.000 1.064 5 D HN 0.128 nan 8.370 nan 0.000 0.503 6 K N 1.983 122.408 120.400 0.042 0.000 2.213 6 K HA 0.270 4.590 4.320 -0.001 0.000 0.270 6 K C -0.033 176.601 176.600 0.057 0.000 1.002 6 K CA -0.527 55.804 56.287 0.074 0.000 0.868 6 K CB 1.281 33.835 32.500 0.090 0.000 1.093 6 K HN 0.253 nan 8.250 nan 0.000 0.454 7 E N 3.433 123.688 120.200 0.093 0.000 2.459 7 E HA 0.572 4.922 4.350 -0.001 0.000 0.275 7 E C -2.824 173.826 176.600 0.082 0.000 0.987 7 E CA -2.562 53.865 56.400 0.045 0.000 0.828 7 E CB 1.763 31.488 29.700 0.041 0.000 1.428 7 E HN 0.228 nan 8.360 nan 0.000 0.457 8 P HA 0.290 nan 4.420 nan 0.000 0.279 8 P C -1.194 175.966 177.300 -0.234 0.000 1.252 8 P CA -0.426 62.437 63.100 -0.395 0.000 0.811 8 P CB 0.188 31.080 31.700 -1.346 0.000 1.035 9 F N -1.174 118.523 119.950 -0.421 0.000 2.565 9 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 9 F C -1.274 174.379 175.800 -0.245 0.000 1.091 9 F CA -1.788 56.079 58.000 -0.221 0.000 0.915 9 F CB 0.665 39.619 39.000 -0.076 0.000 1.208 9 F HN 0.021 nan 8.300 nan 0.000 0.453 10 F N 2.704 122.688 119.950 0.057 0.000 2.421 10 F HA 0.597 5.124 4.527 -0.001 0.000 0.358 10 F C -0.107 175.696 175.800 0.005 0.000 1.115 10 F CA -0.681 57.338 58.000 0.032 0.000 1.160 10 F CB 1.335 40.377 39.000 0.069 0.000 1.123 10 F HN 0.336 nan 8.300 nan 0.000 0.508 11 V N 3.510 123.481 119.914 0.094 0.000 2.680 11 V HA 0.466 4.586 4.120 -0.001 0.000 0.309 11 V C -0.433 175.698 176.094 0.062 0.000 1.052 11 V CA -1.382 60.955 62.300 0.061 0.000 0.908 11 V CB 2.101 33.990 31.823 0.112 0.000 1.001 11 V HN 0.556 nan 8.190 nan 0.000 0.431 12 K N 2.952 123.306 120.400 -0.078 0.000 2.244 12 K HA 0.610 4.929 4.320 -0.001 0.000 0.260 12 K C -1.496 175.176 176.600 0.120 0.000 0.951 12 K CA -0.305 56.000 56.287 0.030 0.000 0.826 12 K CB 1.917 34.343 32.500 -0.124 0.000 1.108 12 K HN 0.507 nan 8.250 nan 0.000 0.433 13 F N 3.027 123.056 119.950 0.132 0.000 2.385 13 F HA 0.208 4.735 4.527 -0.000 0.000 0.360 13 F C 0.062 176.074 175.800 0.354 0.000 1.122 13 F CA -1.028 57.113 58.000 0.235 0.000 1.090 13 F CB 0.863 39.929 39.000 0.110 0.000 1.150 13 F HN 0.264 nan 8.300 nan 0.000 0.472 14 L N 6.191 127.698 121.223 0.474 0.000 2.325 14 L HA 0.223 4.562 4.340 -0.001 0.000 0.284 14 L C 0.085 177.093 176.870 0.232 0.000 1.089 14 L CA -0.044 54.997 54.840 0.335 0.000 0.836 14 L CB 0.043 42.255 42.059 0.254 0.000 1.184 14 L HN 0.471 nan 8.230 nan 0.000 0.444 15 K N 3.729 124.242 120.400 0.190 0.000 2.218 15 K HA 0.581 4.901 4.320 -0.001 0.000 0.276 15 K C -0.619 175.960 176.600 -0.035 0.000 1.022 15 K CA -0.022 56.285 56.287 0.034 0.000 0.946 15 K CB 0.611 33.201 32.500 0.149 0.000 1.000 15 K HN 0.861 nan 8.250 nan 0.000 0.468 16 S N 0.864 116.485 115.700 -0.131 0.000 2.552 16 S HA 0.064 4.534 4.470 -0.001 0.000 0.272 16 S C 0.620 175.188 174.600 -0.054 0.000 1.150 16 S CA -0.265 57.898 58.200 -0.062 0.000 0.849 16 S CB 1.043 64.213 63.200 -0.050 0.000 1.113 16 S HN 0.696 nan 8.310 nan 0.000 0.458 17 S N 0.389 116.085 115.700 -0.006 0.000 2.420 17 S HA -0.185 4.285 4.470 -0.001 0.000 0.237 17 S C 1.009 175.612 174.600 0.005 0.000 1.023 17 S CA 1.764 59.973 58.200 0.014 0.000 0.991 17 S CB -0.697 62.514 63.200 0.019 0.000 0.792 17 S HN 0.755 nan 8.310 nan 0.000 0.488 18 D N 1.895 122.282 120.400 -0.020 0.000 2.349 18 D HA 0.153 4.792 4.640 -0.001 0.000 0.224 18 D C -0.054 176.215 176.300 -0.052 0.000 1.029 18 D CA -0.097 53.892 54.000 -0.018 0.000 0.879 18 D CB -0.694 40.099 40.800 -0.012 0.000 0.906 18 D HN 0.590 nan 8.370 nan 0.000 0.528 19 N N 0.331 118.946 118.700 -0.141 0.000 2.356 19 N HA -0.004 4.735 4.740 -0.001 0.000 0.252 19 N C 0.313 175.809 175.510 -0.024 0.000 1.241 19 N CA 0.235 53.103 53.050 -0.304 0.000 0.861 19 N CB 0.651 38.776 38.487 -0.603 0.000 1.075 19 N HN 0.045 nan 8.380 nan 0.000 0.461 20 S N 1.309 117.029 115.700 0.033 0.000 2.766 20 S HA 0.308 4.778 4.470 -0.001 0.000 0.307 20 S C 0.801 175.581 174.600 0.301 0.000 1.121 20 S CA -0.814 57.488 58.200 0.170 0.000 0.980 20 S CB 1.821 65.100 63.200 0.130 0.000 1.159 20 S HN 0.467 nan 8.310 nan 0.000 0.546 21 K N -0.373 120.197 120.400 0.283 0.000 2.152 21 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 21 K C 2.206 178.973 176.600 0.278 0.000 1.048 21 K CA 1.389 57.870 56.287 0.324 0.000 0.933 21 K CB -0.719 31.893 32.500 0.186 0.000 0.721 21 K HN 0.632 nan 8.250 nan 0.000 0.447 22 C N 0.789 120.201 119.300 0.187 0.000 2.435 22 C HA -0.083 4.377 4.460 -0.001 0.000 0.279 22 C C 2.393 177.464 174.990 0.136 0.000 1.321 22 C CA 0.062 59.156 59.018 0.127 0.000 1.752 22 C CB -1.121 26.659 27.740 0.065 0.000 1.959 22 C HN 0.486 nan 8.230 nan 0.000 0.500 23 F N 0.899 120.830 119.950 -0.031 0.000 2.126 23 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 23 F C 1.613 177.313 175.800 -0.166 0.000 1.096 23 F CA 2.034 59.953 58.000 -0.135 0.000 1.255 23 F CB -0.511 38.268 39.000 -0.368 0.000 0.997 23 F HN 0.252 nan 8.300 nan 0.000 0.479 24 F N 0.348 120.413 119.950 0.193 0.000 2.512 24 F HA 0.050 4.577 4.527 -0.000 0.000 0.296 24 F C 2.102 177.887 175.800 -0.025 0.000 1.110 24 F CA 0.654 58.677 58.000 0.039 0.000 1.446 24 F CB -0.676 38.396 39.000 0.120 0.000 1.092 24 F HN -0.160 nan 8.300 nan 0.000 0.554 25 K N 0.345 120.838 120.400 0.156 0.000 2.148 25 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 25 K C 2.291 178.917 176.600 0.044 0.000 1.050 25 K CA 1.111 57.452 56.287 0.090 0.000 0.942 25 K CB -0.384 32.169 32.500 0.088 0.000 0.724 25 K HN 0.236 nan 8.250 nan 0.000 0.446 26 A N 1.450 124.286 122.820 0.027 0.000 1.968 26 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 26 A C 2.096 179.682 177.584 0.004 0.000 1.169 26 A CA 0.858 52.941 52.037 0.076 0.000 0.638 26 A CB -0.470 18.621 19.000 0.151 0.000 0.812 26 A HN 0.137 nan 8.150 nan 0.000 0.446 27 L N -0.521 120.529 121.223 -0.289 0.000 2.083 27 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 27 L C 2.558 179.285 176.870 -0.239 0.000 1.083 27 L CA 1.219 55.708 54.840 -0.585 0.000 0.752 27 L CB -0.257 41.454 42.059 -0.581 0.000 0.899 27 L HN 0.340 nan 8.230 nan 0.000 0.433 28 E N -0.551 119.594 120.200 -0.091 0.000 2.076 28 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 28 E C 2.379 178.984 176.600 0.009 0.000 0.979 28 E CA 1.340 57.723 56.400 -0.028 0.000 0.807 28 E CB -0.276 29.428 29.700 0.007 0.000 0.761 28 E HN 0.507 nan 8.360 nan 0.000 0.454 29 S N 1.219 116.940 115.700 0.035 0.000 2.370 29 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 29 S C 2.173 176.840 174.600 0.111 0.000 1.033 29 S CA 1.059 59.305 58.200 0.077 0.000 1.011 29 S CB -0.644 62.609 63.200 0.088 0.000 0.852 29 S HN 0.195 nan 8.310 nan 0.000 0.457 30 I N 1.604 122.235 120.570 0.102 0.000 2.493 30 I HA -0.106 4.064 4.170 -0.001 0.000 0.254 30 I C 2.469 178.649 176.117 0.106 0.000 1.160 30 I CA 1.134 62.518 61.300 0.141 0.000 1.445 30 I CB -0.335 37.738 38.000 0.122 0.000 1.086 30 I HN 0.322 nan 8.210 nan 0.000 0.433 31 K N 0.678 121.099 120.400 0.036 0.000 2.365 31 K HA -0.143 4.177 4.320 -0.001 0.000 0.199 31 K C 1.615 178.239 176.600 0.040 0.000 1.045 31 K CA 0.965 57.262 56.287 0.017 0.000 0.962 31 K CB 0.032 32.521 32.500 -0.019 0.000 0.759 31 K HN 0.258 nan 8.250 nan 0.000 0.469 32 E N -0.504 119.741 120.200 0.075 0.000 2.318 32 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 32 E C 1.148 177.814 176.600 0.110 0.000 0.998 32 E CA 0.325 56.769 56.400 0.073 0.000 0.859 32 E CB 0.091 29.834 29.700 0.073 0.000 0.812 32 E HN 0.206 nan 8.360 nan 0.000 0.492 33 F N 1.024 120.985 119.950 0.019 0.000 2.317 33 F HA 0.130 4.657 4.527 -0.000 0.000 0.293 33 F C 0.719 176.523 175.800 0.006 0.000 1.085 33 F CA 0.566 58.586 58.000 0.033 0.000 1.390 33 F CB 0.507 39.564 39.000 0.096 0.000 1.077 33 F HN -0.116 nan 8.300 nan 0.000 0.517 34 Q N -1.261 118.559 119.800 0.033 0.000 2.814 34 Q HA 0.354 4.694 4.340 -0.001 0.000 0.322 34 Q C -1.070 174.955 176.000 0.042 0.000 0.861 34 Q CA -1.092 54.682 55.803 -0.047 0.000 0.773 34 Q CB 1.220 29.924 28.738 -0.057 0.000 1.423 34 Q HN -0.151 nan 8.270 nan 0.000 0.495 35 S N 0.280 116.057 115.700 0.128 0.000 2.565 35 S HA 0.020 4.490 4.470 -0.001 0.000 0.274 35 S C 0.642 175.250 174.600 0.013 0.000 1.309 35 S CA -0.192 58.036 58.200 0.045 0.000 1.043 35 S CB 1.071 64.255 63.200 -0.027 0.000 0.939 35 S HN 0.727 nan 8.310 nan 0.000 0.504 36 E N 1.846 122.026 120.200 -0.034 0.000 2.333 36 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 36 E C 1.119 177.674 176.600 -0.075 0.000 1.010 36 E CA 1.006 57.377 56.400 -0.050 0.000 0.841 36 E CB 0.131 29.802 29.700 -0.050 0.000 0.757 36 E HN 0.525 nan 8.360 nan 0.000 0.508 37 E N -0.379 119.732 120.200 -0.148 0.000 2.204 37 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 37 E C 1.187 177.615 176.600 -0.288 0.000 0.990 37 E CA 0.913 57.170 56.400 -0.239 0.000 0.821 37 E CB -0.144 29.344 29.700 -0.353 0.000 0.750 37 E HN 0.533 nan 8.360 nan 0.000 0.477 38 Y N -0.306 119.893 120.300 -0.168 0.000 2.529 38 Y HA 0.092 4.642 4.550 -0.000 0.000 0.290 38 Y C 0.737 176.541 175.900 -0.161 0.000 1.177 38 Y CA -0.137 57.775 58.100 -0.313 0.000 1.305 38 Y CB 0.245 38.346 38.460 -0.597 0.000 1.047 38 Y HN -0.072 nan 8.280 nan 0.000 0.522 39 L N 1.138 122.377 121.223 0.027 0.000 2.319 39 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 39 L C -0.938 175.979 176.870 0.077 0.000 1.005 39 L CA -1.015 53.858 54.840 0.055 0.000 0.828 39 L CB 1.422 43.480 42.059 -0.002 0.000 1.227 39 L HN -0.085 nan 8.230 nan 0.000 0.415 40 Q N 4.295 124.173 119.800 0.131 0.000 2.316 40 Q HA 0.600 4.940 4.340 -0.001 0.000 0.264 40 Q C -1.374 174.737 176.000 0.184 0.000 0.987 40 Q CA -0.211 55.669 55.803 0.129 0.000 0.852 40 Q CB 1.591 30.401 28.738 0.120 0.000 1.287 40 Q HN 0.748 nan 8.270 nan 0.000 0.448 41 I N 5.916 126.586 120.570 0.166 0.000 2.331 41 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 41 I C 0.056 176.290 176.117 0.196 0.000 0.998 41 I CA -0.681 60.753 61.300 0.223 0.000 1.267 41 I CB 0.611 38.728 38.000 0.196 0.000 1.386 41 I HN 0.635 nan 8.210 nan 0.000 0.476 42 I N 2.688 123.394 120.570 0.227 0.000 2.750 42 I HA 0.691 4.860 4.170 -0.001 0.000 0.308 42 I C 0.175 176.395 176.117 0.172 0.000 1.016 42 I CA -0.494 60.918 61.300 0.187 0.000 1.098 42 I CB 2.085 40.209 38.000 0.206 0.000 1.279 42 I HN 0.485 nan 8.210 nan 0.000 0.454 43 T N -0.834 113.798 114.554 0.130 0.000 2.923 43 T HA 0.388 4.737 4.350 -0.001 0.000 0.281 43 T C 0.657 175.412 174.700 0.092 0.000 0.995 43 T CA -0.566 61.597 62.100 0.104 0.000 0.985 43 T CB 1.810 70.726 68.868 0.080 0.000 1.114 43 T HN 0.741 nan 8.240 nan 0.000 0.548 44 E N 0.247 120.488 120.200 0.070 0.000 2.110 44 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 44 E C 1.909 178.530 176.600 0.033 0.000 0.988 44 E CA 1.296 57.728 56.400 0.054 0.000 0.804 44 E CB -0.060 29.663 29.700 0.039 0.000 0.745 44 E HN 0.677 nan 8.360 nan 0.000 0.458 45 E N 1.086 121.305 120.200 0.031 0.000 2.038 45 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 45 E C 1.888 178.504 176.600 0.026 0.000 1.000 45 E CA 1.302 57.712 56.400 0.017 0.000 0.803 45 E CB -0.116 29.597 29.700 0.022 0.000 0.750 45 E HN 0.291 nan 8.360 nan 0.000 0.448 46 E N 0.335 120.566 120.200 0.051 0.000 2.058 46 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 46 E C 2.091 178.739 176.600 0.079 0.000 0.997 46 E CA 1.016 57.455 56.400 0.066 0.000 0.801 46 E CB -0.250 29.501 29.700 0.085 0.000 0.746 46 E HN 0.276 nan 8.360 nan 0.000 0.450 47 A N 1.265 124.141 122.820 0.093 0.000 1.940 47 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 47 A C 2.185 179.827 177.584 0.097 0.000 1.176 47 A CA 1.193 53.297 52.037 0.112 0.000 0.631 47 A CB -0.636 18.430 19.000 0.110 0.000 0.814 47 A HN 0.154 nan 8.150 nan 0.000 0.446 48 L N -1.132 120.092 121.223 0.001 0.000 2.291 48 L HA -0.124 4.216 4.340 -0.001 0.000 0.214 48 L C 2.309 179.128 176.870 -0.084 0.000 1.120 48 L CA 1.174 55.915 54.840 -0.165 0.000 0.799 48 L CB -0.279 41.662 42.059 -0.197 0.000 0.925 48 L HN 0.352 nan 8.230 nan 0.000 0.446 49 K N 0.317 120.718 120.400 0.002 0.000 2.283 49 K HA 0.010 4.330 4.320 -0.001 0.000 0.202 49 K C 0.597 177.236 176.600 0.064 0.000 1.048 49 K CA 0.493 56.795 56.287 0.024 0.000 0.948 49 K CB -0.030 32.488 32.500 0.030 0.000 0.742 49 K HN 0.244 nan 8.250 nan 0.000 0.458 50 I N 2.152 122.789 120.570 0.112 0.000 2.581 50 I HA -0.066 4.103 4.170 -0.001 0.000 0.285 50 I C 0.681 176.893 176.117 0.159 0.000 1.129 50 I CA 0.326 61.701 61.300 0.125 0.000 1.397 50 I CB 0.592 38.664 38.000 0.119 0.000 1.399 50 I HN -0.097 nan 8.210 nan 0.000 0.537 51 K N 3.590 124.044 120.400 0.089 0.000 2.374 51 K HA 0.248 4.567 4.320 -0.001 0.000 0.202 51 K C -0.282 176.329 176.600 0.018 0.000 1.040 51 K CA 0.054 56.389 56.287 0.080 0.000 1.085 51 K CB 0.390 32.927 32.500 0.061 0.000 0.873 51 K HN 0.461 nan 8.250 nan 0.000 0.539 52 E N -0.322 119.879 120.200 0.003 0.000 2.383 52 E HA 0.273 4.622 4.350 -0.001 0.000 0.275 52 E C -1.574 175.014 176.600 -0.019 0.000 0.918 52 E CA -0.799 55.591 56.400 -0.017 0.000 0.764 52 E CB 0.984 30.683 29.700 -0.001 0.000 1.252 52 E HN -0.043 nan 8.360 nan 0.000 0.449 53 N N 1.620 120.302 118.700 -0.030 0.000 2.420 53 N HA 0.059 4.799 4.740 -0.001 0.000 0.262 53 N C -0.555 174.977 175.510 0.037 0.000 1.144 53 N CA -0.065 52.983 53.050 -0.003 0.000 0.952 53 N CB 0.733 39.203 38.487 -0.028 0.000 1.081 53 N HN 0.489 nan 8.380 nan 0.000 0.480 54 D N 2.427 122.880 120.400 0.088 0.000 2.358 54 D HA 0.091 4.731 4.640 -0.001 0.000 0.224 54 D C -0.130 176.201 176.300 0.052 0.000 1.123 54 D CA -0.199 53.838 54.000 0.061 0.000 0.833 54 D CB -0.165 40.674 40.800 0.064 0.000 0.946 54 D HN 0.609 nan 8.370 nan 0.000 0.505 55 R N -0.861 119.686 120.500 0.079 0.000 3.770 55 R HA -0.144 4.196 4.340 -0.001 0.000 0.305 55 R C -0.404 175.924 176.300 0.048 0.000 1.184 55 R CA 0.732 56.867 56.100 0.059 0.000 0.823 55 R CB -2.719 27.598 30.300 0.029 0.000 1.285 55 R HN 0.197 nan 8.270 nan 0.000 0.499 56 S N 0.288 115.997 115.700 0.015 0.000 2.669 56 S HA 0.464 4.934 4.470 -0.001 0.000 0.270 56 S C 0.079 174.596 174.600 -0.139 0.000 1.225 56 S CA -0.843 57.301 58.200 -0.093 0.000 0.991 56 S CB 1.374 64.406 63.200 -0.279 0.000 0.987 56 S HN 0.245 nan 8.310 nan 0.000 0.552 57 L N 2.361 123.523 121.223 -0.101 0.000 2.265 57 L HA 0.421 4.761 4.340 -0.001 0.000 0.288 57 L C -1.593 175.152 176.870 -0.208 0.000 1.058 57 L CA -0.067 54.744 54.840 -0.049 0.000 0.809 57 L CB -0.273 41.835 42.059 0.082 0.000 1.179 57 L HN 0.520 nan 8.230 nan 0.000 0.429 58 Y N 5.486 125.787 120.300 0.001 0.000 2.342 58 Y HA 0.526 5.075 4.550 -0.001 0.000 0.334 58 Y C 0.010 175.870 175.900 -0.067 0.000 1.067 58 Y CA -0.807 57.278 58.100 -0.025 0.000 1.128 58 Y CB 1.357 39.803 38.460 -0.024 0.000 1.200 58 Y HN 0.313 nan 8.280 nan 0.000 0.464 59 I N 3.461 124.007 120.570 -0.040 0.000 2.362 59 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 59 I C -0.661 175.551 176.117 0.160 0.000 0.994 59 I CA -0.843 60.362 61.300 -0.158 0.000 1.158 59 I CB 0.575 37.968 38.000 -1.011 0.000 1.315 59 I HN 0.583 nan 8.210 nan 0.000 0.451 60 C N 4.400 123.912 119.300 0.353 0.000 2.441 60 C HA 0.602 5.062 4.460 -0.001 0.000 0.318 60 C C -0.161 175.173 174.990 0.573 0.000 1.222 60 C CA -0.403 58.894 59.018 0.464 0.000 1.474 60 C CB 1.845 29.878 27.740 0.489 0.000 2.125 60 C HN 0.708 nan 8.230 nan 0.000 0.479 61 D N 3.366 123.994 120.400 0.380 0.000 2.736 61 D HA 0.520 5.160 4.640 -0.001 0.000 0.243 61 D C -2.450 173.923 176.300 0.120 0.000 1.304 61 D CA -0.791 53.397 54.000 0.313 0.000 0.934 61 D CB 2.505 43.467 40.800 0.270 0.000 1.382 61 D HN 0.243 nan 8.370 nan 0.000 0.571 62 P HA 0.362 nan 4.420 nan 0.000 0.301 62 P C -0.081 177.273 177.300 0.091 0.000 1.309 62 P CA -0.620 62.552 63.100 0.121 0.000 0.782 62 P CB 0.814 32.505 31.700 -0.015 0.000 1.282 63 F N 0.412 120.077 119.950 -0.475 0.000 2.733 63 F HA 0.263 4.790 4.527 -0.001 0.000 0.344 63 F C 0.915 175.911 175.800 -1.341 0.000 1.179 63 F CA 0.121 57.361 58.000 -1.265 0.000 1.316 63 F CB -1.426 37.081 39.000 -0.822 0.000 1.577 63 F HN 0.230 nan 8.300 nan 0.000 0.591 64 S N -1.055 114.246 115.700 -0.666 0.000 2.578 64 S HA 0.851 5.321 4.470 -0.001 0.000 0.272 64 S C -0.467 174.114 174.600 -0.033 0.000 1.145 64 S CA -0.318 57.721 58.200 -0.268 0.000 0.835 64 S CB 1.686 64.800 63.200 -0.143 0.000 1.104 64 S HN 1.038 nan 8.310 nan 0.000 0.458 65 G N -0.066 108.768 108.800 0.056 0.000 2.423 65 G HA2 0.158 4.118 3.960 -0.001 0.000 0.684 65 G HA3 0.158 4.118 3.960 -0.001 0.000 0.684 65 G C 0.148 175.115 174.900 0.112 0.000 1.309 65 G CA -0.273 44.871 45.100 0.075 0.000 0.950 65 G HN 1.573 nan 8.290 nan 0.000 0.587 66 V N 0.107 120.065 119.914 0.073 0.000 2.332 66 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 66 V C 2.971 179.115 176.094 0.085 0.000 1.055 66 V CA 2.563 64.899 62.300 0.061 0.000 1.038 66 V CB -0.835 31.002 31.823 0.024 0.000 0.651 66 V HN 0.755 nan 8.190 nan 0.000 0.450 67 V N -0.930 119.042 119.914 0.098 0.000 2.346 67 V HA -0.164 3.955 4.120 -0.001 0.000 0.244 67 V C 2.107 178.265 176.094 0.108 0.000 1.037 67 V CA 1.945 64.309 62.300 0.107 0.000 1.029 67 V CB -0.746 31.132 31.823 0.090 0.000 0.663 67 V HN 0.520 nan 8.190 nan 0.000 0.454 68 F N 1.861 121.800 119.950 -0.019 0.000 2.091 68 F HA -0.261 4.266 4.527 -0.001 0.000 0.299 68 F C 2.217 177.957 175.800 -0.102 0.000 1.103 68 F CA 2.276 60.225 58.000 -0.085 0.000 1.228 68 F CB -0.332 38.623 39.000 -0.075 0.000 0.984 68 F HN 0.199 nan 8.300 nan 0.000 0.477 69 D N -0.987 119.488 120.400 0.125 0.000 2.117 69 D HA -0.232 4.408 4.640 -0.001 0.000 0.197 69 D C 2.030 178.273 176.300 -0.094 0.000 0.987 69 D CA 1.834 55.840 54.000 0.010 0.000 0.829 69 D CB -0.724 40.134 40.800 0.097 0.000 0.961 69 D HN 0.485 nan 8.370 nan 0.000 0.460 70 H N 0.780 119.776 119.070 -0.122 0.000 2.267 70 H HA -0.028 4.528 4.556 -0.001 0.000 0.297 70 H C 2.215 177.412 175.328 -0.218 0.000 1.080 70 H CA 1.439 57.405 56.048 -0.137 0.000 1.278 70 H CB -0.531 29.173 29.762 -0.096 0.000 1.365 70 H HN 0.035 nan 8.280 nan 0.000 0.489 71 L N 0.252 121.204 121.223 -0.451 0.000 2.042 71 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 71 L C 2.760 179.290 176.870 -0.568 0.000 1.076 71 L CA 1.800 56.279 54.840 -0.603 0.000 0.749 71 L CB -0.522 41.181 42.059 -0.594 0.000 0.893 71 L HN 0.332 nan 8.230 nan 0.000 0.432 72 K N 0.842 120.873 120.400 -0.616 0.000 2.063 72 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 72 K C 2.242 178.628 176.600 -0.356 0.000 1.048 72 K CA 1.604 57.548 56.287 -0.572 0.000 0.928 72 K CB -0.011 32.043 32.500 -0.744 0.000 0.713 72 K HN 0.144 nan 8.250 nan 0.000 0.442 73 K N 0.359 120.574 120.400 -0.308 0.000 2.148 73 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 73 K C 2.088 178.554 176.600 -0.223 0.000 1.050 73 K CA 0.651 56.810 56.287 -0.213 0.000 0.942 73 K CB 0.031 32.442 32.500 -0.148 0.000 0.724 73 K HN 0.040 nan 8.250 nan 0.000 0.446 74 L N -0.045 120.983 121.223 -0.324 0.000 2.127 74 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 74 L C 1.520 178.271 176.870 -0.198 0.000 1.089 74 L CA 2.204 56.875 54.840 -0.282 0.000 0.757 74 L CB -0.326 41.500 42.059 -0.388 0.000 0.899 74 L HN 0.581 nan 8.230 nan 0.000 0.434 75 G N -3.234 105.439 108.800 -0.212 0.000 2.168 75 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.197 75 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.197 75 G C 0.444 175.261 174.900 -0.139 0.000 0.997 75 G CA -0.133 44.876 45.100 -0.152 0.000 0.658 75 G HN 0.260 nan 8.290 nan 0.000 0.513 76 C N 1.080 120.266 119.300 -0.189 0.000 2.665 76 C HA 0.375 4.834 4.460 -0.001 0.000 0.416 76 C C 1.467 176.419 174.990 -0.064 0.000 1.305 76 C CA -0.112 58.838 59.018 -0.113 0.000 1.903 76 C CB -0.055 27.495 27.740 -0.317 0.000 2.704 76 C HN 0.501 nan 8.230 nan 0.000 0.629 77 R N 1.956 122.491 120.500 0.059 0.000 2.288 77 R HA 0.441 4.781 4.340 -0.001 0.000 0.330 77 R C -0.752 175.604 176.300 0.093 0.000 1.069 77 R CA 0.276 56.401 56.100 0.042 0.000 0.941 77 R CB 0.119 30.446 30.300 0.046 0.000 0.998 77 R HN 0.592 nan 8.270 nan 0.000 0.452 78 I N 4.245 124.823 120.570 0.014 0.000 2.465 78 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 78 I C -0.173 176.039 176.117 0.159 0.000 1.014 78 I CA -0.973 60.352 61.300 0.041 0.000 1.093 78 I CB 1.910 39.796 38.000 -0.190 0.000 1.267 78 I HN 0.266 nan 8.210 nan 0.000 0.431 79 V N 2.044 122.102 119.914 0.240 0.000 3.040 79 V HA 0.946 5.066 4.120 -0.001 0.000 0.312 79 V C 0.096 176.432 176.094 0.402 0.000 1.115 79 V CA -0.593 61.913 62.300 0.342 0.000 0.998 79 V CB 1.505 33.409 31.823 0.135 0.000 1.042 79 V HN 0.749 nan 8.190 nan 0.000 0.433 80 G N 0.880 109.838 108.800 0.263 0.000 2.504 80 G HA2 0.588 4.548 3.960 -0.001 0.000 0.288 80 G HA3 0.588 4.548 3.960 -0.001 0.000 0.288 80 G C -1.815 172.997 174.900 -0.147 0.000 1.182 80 G CA -1.387 43.684 45.100 -0.047 0.000 0.894 80 G HN 0.632 nan 8.290 nan 0.000 0.521 81 P HA -0.221 nan 4.420 nan 0.000 0.216 81 P C 1.718 178.960 177.300 -0.097 0.000 1.154 81 P CA 1.396 64.454 63.100 -0.071 0.000 0.865 81 P CB 0.288 31.984 31.700 -0.007 0.000 0.789 82 Q N -0.181 119.486 119.800 -0.221 0.000 2.124 82 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 82 Q C 1.911 177.877 176.000 -0.057 0.000 0.977 82 Q CA 1.519 57.232 55.803 -0.149 0.000 0.850 82 Q CB -1.293 27.296 28.738 -0.249 0.000 0.901 82 Q HN 0.001 nan 8.270 nan 0.000 0.429 83 V N -0.477 119.374 119.914 -0.105 0.000 2.392 83 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 83 V C 2.224 178.352 176.094 0.057 0.000 1.059 83 V CA 1.613 63.899 62.300 -0.024 0.000 1.051 83 V CB -0.550 31.251 31.823 -0.037 0.000 0.658 83 V HN 0.250 nan 8.190 nan 0.000 0.455 84 V N -0.271 119.659 119.914 0.027 0.000 2.358 84 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 84 V C 2.152 178.293 176.094 0.078 0.000 1.047 84 V CA 2.038 64.366 62.300 0.047 0.000 1.035 84 V CB -0.388 31.476 31.823 0.067 0.000 0.658 84 V HN 0.434 nan 8.190 nan 0.000 0.452 85 I N -0.652 119.971 120.570 0.088 0.000 2.179 85 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 85 I C 2.354 178.561 176.117 0.150 0.000 1.088 85 I CA 1.987 63.349 61.300 0.103 0.000 1.357 85 I CB -0.464 37.584 38.000 0.080 0.000 1.051 85 I HN 0.331 nan 8.210 nan 0.000 0.409 86 F N 1.492 121.458 119.950 0.026 0.000 2.202 86 F HA -0.177 4.350 4.527 -0.001 0.000 0.301 86 F C 1.811 177.681 175.800 0.117 0.000 1.082 86 F CA 0.539 58.577 58.000 0.063 0.000 1.313 86 F CB -0.073 38.902 39.000 -0.042 0.000 1.024 86 F HN 0.066 nan 8.300 nan 0.000 0.495 90 H N 2.988 121.953 119.070 -0.175 0.000 2.556 90 H HA 0.055 4.611 4.556 -0.001 0.000 0.268 90 H C 0.197 175.430 175.328 -0.158 0.000 0.996 90 H CA 0.816 56.730 56.048 -0.223 0.000 1.157 90 H CB 0.557 30.078 29.762 -0.402 0.000 1.355 90 H HN 0.338 nan 8.280 nan 0.000 0.597 91 Q N 0.443 120.220 119.800 -0.040 0.000 2.435 91 Q HA -0.211 4.129 4.340 -0.001 0.000 0.312 91 Q C 0.213 176.208 176.000 -0.009 0.000 1.333 91 Q CA 0.796 56.584 55.803 -0.026 0.000 0.883 91 Q CB -1.367 27.352 28.738 -0.032 0.000 1.170 91 Q HN 0.731 nan 8.270 nan 0.000 0.443 92 R N -2.249 118.246 120.500 -0.009 0.000 2.923 92 R HA 0.723 5.062 4.340 -0.001 0.000 0.252 92 R C -0.361 175.902 176.300 -0.061 0.000 1.130 92 R CA -0.857 55.239 56.100 -0.007 0.000 1.043 92 R CB 0.885 31.208 30.300 0.039 0.000 1.205 92 R HN 0.085 nan 8.270 nan 0.000 0.495 93 C N 1.891 121.152 119.300 -0.065 0.000 2.536 93 C HA 0.280 4.740 4.460 -0.001 0.000 0.396 93 C C 0.830 175.752 174.990 -0.113 0.000 1.279 93 C CA -0.643 58.298 59.018 -0.128 0.000 2.148 93 C CB 0.552 28.228 27.740 -0.107 0.000 2.584 93 C HN 0.559 nan 8.230 nan 0.000 0.579 94 V N 3.288 123.088 119.914 -0.189 0.000 2.673 94 V HA 0.265 4.385 4.120 -0.001 0.000 0.303 94 V C -2.109 173.925 176.094 -0.100 0.000 1.046 94 V CA -1.082 61.135 62.300 -0.138 0.000 1.126 94 V CB -0.559 31.146 31.823 -0.196 0.000 0.934 94 V HN 0.812 nan 8.190 nan 0.000 0.487 95 P HA 0.279 nan 4.420 nan 0.000 0.272 95 P C -0.534 176.724 177.300 -0.071 0.000 1.223 95 P CA -0.443 62.623 63.100 -0.056 0.000 0.784 95 P CB 0.309 31.984 31.700 -0.042 0.000 0.923 96 R N 0.871 121.324 120.500 -0.079 0.000 2.267 96 R HA 0.579 4.919 4.340 -0.001 0.000 0.319 96 R C -0.440 175.782 176.300 -0.130 0.000 1.067 96 R CA -0.579 55.469 56.100 -0.087 0.000 0.936 96 R CB 0.218 30.471 30.300 -0.078 0.000 1.006 96 R HN 0.353 nan 8.270 nan 0.000 0.452 97 A N 4.063 126.814 122.820 -0.116 0.000 2.798 97 A HA 0.114 4.433 4.320 -0.001 0.000 0.316 97 A C 0.700 178.149 177.584 -0.226 0.000 1.506 97 A CA -0.683 51.252 52.037 -0.171 0.000 1.162 97 A CB 0.179 19.147 19.000 -0.052 0.000 1.138 97 A HN 0.926 nan 8.150 nan 0.000 0.532 98 E N 1.121 121.096 120.200 -0.375 0.000 2.110 98 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 98 E C 0.046 176.525 176.600 -0.201 0.000 0.988 98 E CA 1.361 57.602 56.400 -0.265 0.000 0.804 98 E CB -0.074 29.478 29.700 -0.246 0.000 0.745 98 E HN 0.993 nan 8.360 nan 0.000 0.458 99 H N -2.220 116.831 119.070 -0.032 0.000 2.622 99 H HA 0.492 5.047 4.556 -0.001 0.000 0.363 99 H C -2.641 172.696 175.328 0.016 0.000 1.151 99 H CA -3.246 52.785 56.048 -0.028 0.000 1.184 99 H CB 0.464 30.213 29.762 -0.022 0.000 1.643 99 H HN -0.281 nan 8.280 nan 0.000 0.531 100 P HA 0.028 nan 4.420 nan 0.000 0.265 100 P C -0.655 176.950 177.300 0.508 0.000 1.193 100 P CA -0.127 63.096 63.100 0.205 0.000 0.765 100 P CB 0.590 32.288 31.700 -0.004 0.000 0.823 101 V N 4.424 124.664 119.914 0.544 0.000 2.444 101 V HA 0.160 4.279 4.120 -0.001 0.000 0.294 101 V C 0.391 176.735 176.094 0.416 0.000 1.022 101 V CA -0.218 62.345 62.300 0.439 0.000 0.850 101 V CB 1.216 33.170 31.823 0.218 0.000 0.992 101 V HN 0.532 nan 8.190 nan 0.000 0.426 102 Y N 5.377 125.683 120.300 0.011 0.000 2.266 102 Y HA 0.163 4.713 4.550 -0.001 0.000 0.294 102 Y C 1.055 176.848 175.900 -0.178 0.000 1.127 102 Y CA 1.197 59.035 58.100 -0.436 0.000 1.140 102 Y CB 0.540 38.543 38.460 -0.762 0.000 1.071 102 Y HN 0.852 nan 8.280 nan 0.000 0.525 108 D N 0.135 120.520 120.400 -0.026 0.000 2.839 108 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 108 D C -0.407 175.867 176.300 -0.043 0.000 0.988 108 D CA 1.465 55.481 54.000 0.027 0.000 1.009 108 D CB -1.282 39.613 40.800 0.158 0.000 1.067 108 D HN 0.524 nan 8.370 nan 0.000 0.444 109 V N 0.816 120.643 119.914 -0.146 0.000 2.448 109 V HA 0.630 4.749 4.120 -0.001 0.000 0.295 109 V C 0.359 176.423 176.094 -0.049 0.000 1.025 109 V CA -0.168 62.054 62.300 -0.130 0.000 0.859 109 V CB 2.201 33.831 31.823 -0.322 0.000 0.988 109 V HN 0.026 nan 8.190 nan 0.000 0.431 110 T N 6.178 120.740 114.554 0.014 0.000 2.812 110 T HA 0.749 5.098 4.350 -0.001 0.000 0.282 110 T C -0.467 174.268 174.700 0.060 0.000 0.990 110 T CA -0.236 61.861 62.100 -0.006 0.000 0.960 110 T CB 1.294 70.182 68.868 0.033 0.000 0.948 110 T HN 0.610 nan 8.240 nan 0.000 0.438 111 I N -0.447 120.142 120.570 0.030 0.000 3.108 111 I HA 0.972 5.142 4.170 -0.001 0.000 0.312 111 I C -0.344 175.820 176.117 0.078 0.000 1.095 111 I CA -0.866 60.491 61.300 0.096 0.000 1.000 111 I CB 2.314 40.397 38.000 0.138 0.000 1.229 111 I HN 0.507 nan 8.210 nan 0.000 0.454 112 S N 1.135 116.905 115.700 0.116 0.000 2.564 112 S HA 0.812 5.282 4.470 -0.001 0.000 0.274 112 S C -1.162 173.523 174.600 0.142 0.000 1.124 112 S CA -0.431 57.845 58.200 0.126 0.000 0.869 112 S CB 1.192 64.467 63.200 0.126 0.000 1.105 112 S HN 0.863 nan 8.310 nan 0.000 0.472 113 C N 1.247 120.644 119.300 0.162 0.000 2.595 113 C HA 1.009 5.469 4.460 -0.001 0.000 0.338 113 C C 0.264 175.323 174.990 0.116 0.000 1.219 113 C CA -0.347 58.757 59.018 0.144 0.000 1.811 113 C CB 1.550 29.376 27.740 0.143 0.000 2.313 113 C HN 0.900 nan 8.230 nan 0.000 0.499 114 T N -0.552 114.063 114.554 0.102 0.000 2.893 114 T HA 0.416 4.766 4.350 -0.001 0.000 0.337 114 T C -0.574 174.173 174.700 0.078 0.000 1.587 114 T CA -0.049 62.106 62.100 0.092 0.000 1.066 114 T CB 0.973 69.909 68.868 0.114 0.000 1.414 114 T HN 1.022 nan 8.240 nan 0.000 0.488 115 S N 1.022 116.758 115.700 0.060 0.000 3.631 115 S HA -0.127 4.342 4.470 -0.001 0.000 0.366 115 S C -0.355 174.267 174.600 0.037 0.000 0.993 115 S CA 0.628 58.855 58.200 0.043 0.000 1.167 115 S CB -1.670 61.552 63.200 0.037 0.000 0.909 115 S HN 0.578 nan 8.310 nan 0.000 0.478 116 L N 0.527 121.765 121.223 0.026 0.000 2.388 116 L HA 0.497 4.837 4.340 -0.001 0.000 0.264 116 L C 0.082 176.947 176.870 -0.008 0.000 0.998 116 L CA -1.118 53.730 54.840 0.012 0.000 0.817 116 L CB 1.609 43.673 42.059 0.008 0.000 1.338 116 L HN 0.062 nan 8.230 nan 0.000 0.414 117 E N 1.528 121.721 120.200 -0.011 0.000 2.413 117 E HA -0.049 4.301 4.350 -0.001 0.000 0.263 117 E C 0.584 177.156 176.600 -0.047 0.000 1.015 117 E CA 0.037 56.424 56.400 -0.022 0.000 0.916 117 E CB 0.600 30.290 29.700 -0.017 0.000 0.947 117 E HN 0.392 nan 8.360 nan 0.000 0.440 118 K N 2.454 122.824 120.400 -0.051 0.000 2.057 118 K HA -0.257 4.062 4.320 -0.001 0.000 0.207 118 K C 1.002 177.542 176.600 -0.100 0.000 1.049 118 K CA 1.647 57.889 56.287 -0.075 0.000 0.931 118 K CB 0.088 32.553 32.500 -0.058 0.000 0.714 118 K HN 0.387 nan 8.250 nan 0.000 0.440 119 E N 0.886 121.039 120.200 -0.079 0.000 2.077 119 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 119 E C 1.902 178.436 176.600 -0.110 0.000 0.989 119 E CA 1.350 57.696 56.400 -0.090 0.000 0.800 119 E CB -0.063 29.598 29.700 -0.065 0.000 0.746 119 E HN 0.205 nan 8.360 nan 0.000 0.452 120 K N 0.948 121.297 120.400 -0.085 0.000 2.057 120 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 120 K C 2.047 178.578 176.600 -0.114 0.000 1.049 120 K CA 1.357 57.599 56.287 -0.074 0.000 0.931 120 K CB -0.048 32.434 32.500 -0.029 0.000 0.714 120 K HN -0.027 nan 8.250 nan 0.000 0.440 121 R N 0.638 121.045 120.500 -0.156 0.000 2.075 121 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 121 R C 1.735 177.754 176.300 -0.469 0.000 1.126 121 R CA 1.834 57.770 56.100 -0.275 0.000 0.963 121 R CB -0.137 29.991 30.300 -0.286 0.000 0.858 121 R HN 0.343 nan 8.270 nan 0.000 0.435 122 E N 0.113 120.099 120.200 -0.358 0.000 2.153 122 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 122 E C 1.871 178.321 176.600 -0.250 0.000 0.988 122 E CA 1.197 57.414 56.400 -0.304 0.000 0.811 122 E CB -0.027 29.558 29.700 -0.192 0.000 0.746 122 E HN 0.489 nan 8.360 nan 0.000 0.466 123 E N 0.794 120.836 120.200 -0.262 0.000 2.047 123 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 123 E C 2.149 178.525 176.600 -0.374 0.000 0.987 123 E CA 0.975 57.146 56.400 -0.381 0.000 0.799 123 E CB 0.209 29.730 29.700 -0.297 0.000 0.752 123 E HN 0.035 nan 8.360 nan 0.000 0.449 124 V N 1.194 121.022 119.914 -0.143 0.000 2.295 124 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 124 V C 2.138 178.268 176.094 0.059 0.000 1.049 124 V CA 2.222 64.537 62.300 0.024 0.000 1.024 124 V CB -0.859 31.006 31.823 0.070 0.000 0.648 124 V HN 0.417 nan 8.190 nan 0.000 0.447 125 H N 0.099 119.097 119.070 -0.120 0.000 2.252 125 H HA -0.286 4.270 4.556 -0.001 0.000 0.292 125 H C 2.512 177.721 175.328 -0.199 0.000 1.082 125 H CA 2.111 58.071 56.048 -0.146 0.000 1.229 125 H CB -0.050 29.627 29.762 -0.142 0.000 1.353 125 H HN 0.311 nan 8.280 nan 0.000 0.488 126 K N 0.323 120.664 120.400 -0.098 0.000 2.074 126 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 126 K C 2.007 178.484 176.600 -0.205 0.000 1.048 126 K CA 1.664 57.833 56.287 -0.197 0.000 0.926 126 K CB -0.196 32.141 32.500 -0.272 0.000 0.713 126 K HN 0.194 nan 8.250 nan 0.000 0.444 127 Y N 0.829 120.959 120.300 -0.282 0.000 2.097 127 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 127 Y C 2.415 178.149 175.900 -0.277 0.000 1.152 127 Y CA 0.961 58.813 58.100 -0.412 0.000 1.136 127 Y CB -0.859 37.389 38.460 -0.353 0.000 0.975 127 Y HN -0.123 nan 8.280 nan 0.000 0.498 128 V N -0.005 119.896 119.914 -0.022 0.000 2.343 128 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 128 V C 1.325 177.358 176.094 -0.101 0.000 1.051 128 V CA 1.264 63.516 62.300 -0.080 0.000 1.036 128 V CB -0.657 31.114 31.823 -0.087 0.000 0.654 128 V HN 0.382 nan 8.190 nan 0.000 0.451 133 G N -0.243 108.516 108.800 -0.069 0.000 2.685 133 G HA2 0.722 4.681 3.960 -0.001 0.000 0.298 133 G HA3 0.722 4.681 3.960 -0.001 0.000 0.298 133 G C -0.617 174.220 174.900 -0.104 0.000 1.277 133 G CA -0.951 44.090 45.100 -0.098 0.000 0.986 133 G HN 0.272 nan 8.290 nan 0.000 0.487 134 R N -1.145 119.268 120.500 -0.145 0.000 2.598 134 R HA 0.637 4.977 4.340 -0.001 0.000 0.279 134 R C -1.162 174.944 176.300 -0.324 0.000 0.984 134 R CA -0.665 55.286 56.100 -0.249 0.000 0.999 134 R CB 2.239 32.342 30.300 -0.328 0.000 1.114 134 R HN 0.241 nan 8.270 nan 0.000 0.493 135 V N 3.102 122.748 119.914 -0.447 0.000 2.525 135 V HA 0.313 4.433 4.120 -0.001 0.000 0.299 135 V C -1.282 174.532 176.094 -0.467 0.000 1.034 135 V CA -0.794 61.247 62.300 -0.431 0.000 0.863 135 V CB 1.321 32.812 31.823 -0.552 0.000 0.999 135 V HN 0.638 nan 8.190 nan 0.000 0.423 136 Y N 3.482 123.726 120.300 -0.093 0.000 2.331 136 Y HA 0.431 4.980 4.550 -0.001 0.000 0.338 136 Y C 1.349 177.230 175.900 -0.033 0.000 0.992 136 Y CA -0.575 57.492 58.100 -0.055 0.000 1.121 136 Y CB 1.824 40.269 38.460 -0.026 0.000 1.184 136 Y HN 0.584 nan 8.280 nan 0.000 0.469 137 R N 0.916 121.504 120.500 0.146 0.000 2.091 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 137 R C -0.595 175.776 176.300 0.119 0.000 1.136 137 R CA 1.461 57.637 56.100 0.127 0.000 0.959 137 R CB 0.075 30.441 30.300 0.109 0.000 0.856 137 R HN 0.667 nan 8.270 nan 0.000 0.437 138 D N 0.252 120.715 120.400 0.106 0.000 2.229 138 D HA 0.143 4.783 4.640 -0.001 0.000 0.249 138 D C -0.497 175.832 176.300 0.048 0.000 1.027 138 D CA -0.507 53.528 54.000 0.059 0.000 0.923 138 D CB 1.543 42.355 40.800 0.020 0.000 1.174 138 D HN 0.107 nan 8.370 nan 0.000 0.443 139 L N 2.038 123.276 121.223 0.025 0.000 2.439 139 L HA 0.249 4.588 4.340 -0.001 0.000 0.269 139 L C -0.013 176.826 176.870 -0.052 0.000 1.179 139 L CA -0.159 54.685 54.840 0.006 0.000 0.828 139 L CB 0.275 42.335 42.059 0.003 0.000 1.106 139 L HN 0.520 nan 8.230 nan 0.000 0.467 140 N N 2.164 120.822 118.700 -0.069 0.000 2.927 140 N HA 0.036 4.775 4.740 -0.001 0.000 0.248 140 N C 0.032 175.495 175.510 -0.078 0.000 1.443 140 N CA -0.708 52.274 53.050 -0.114 0.000 0.870 140 N CB 1.403 39.752 38.487 -0.231 0.000 1.444 140 N HN 0.315 nan 8.380 nan 0.000 0.519 141 V N 1.219 121.086 119.914 -0.078 0.000 2.469 141 V HA -0.187 3.932 4.120 -0.001 0.000 0.251 141 V C 2.277 178.347 176.094 -0.040 0.000 1.064 141 V CA 2.349 64.615 62.300 -0.057 0.000 1.066 141 V CB -0.780 31.012 31.823 -0.052 0.000 0.667 141 V HN 0.760 nan 8.190 nan 0.000 0.461 142 S N -0.706 114.973 115.700 -0.034 0.000 2.399 142 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 142 S C 0.933 175.565 174.600 0.053 0.000 1.022 142 S CA 0.372 58.586 58.200 0.023 0.000 0.983 142 S CB -0.237 63.005 63.200 0.069 0.000 0.803 142 S HN 0.365 nan 8.310 nan 0.000 0.480 143 V N 3.330 123.283 119.914 0.064 0.000 2.584 143 V HA -0.031 4.089 4.120 -0.001 0.000 0.303 143 V C 1.710 177.776 176.094 -0.047 0.000 1.035 143 V CA 1.018 63.355 62.300 0.062 0.000 1.172 143 V CB 0.587 32.453 31.823 0.071 0.000 0.896 143 V HN 0.622 nan 8.190 nan 0.000 0.486 144 T N 1.217 115.704 114.554 -0.112 0.000 3.040 144 T HA 0.124 4.474 4.350 -0.001 0.000 0.252 144 T C 0.373 174.656 174.700 -0.694 0.000 1.064 144 T CA 0.334 62.201 62.100 -0.389 0.000 1.110 144 T CB -0.005 68.593 68.868 -0.449 0.000 0.921 144 T HN 0.758 nan 8.240 nan 0.000 0.480 145 H N -0.091 118.990 119.070 0.017 0.000 2.877 145 H HA 0.596 5.151 4.556 -0.001 0.000 0.347 145 H C -1.331 174.010 175.328 0.022 0.000 1.042 145 H CA -0.802 55.238 56.048 -0.013 0.000 1.276 145 H CB 1.708 31.460 29.762 -0.016 0.000 1.681 145 H HN 0.156 nan 8.280 nan 0.000 0.521 146 L N 3.720 124.998 121.223 0.091 0.000 2.326 146 L HA 0.399 4.739 4.340 -0.001 0.000 0.278 146 L C -0.873 176.069 176.870 0.120 0.000 1.092 146 L CA -0.760 54.133 54.840 0.089 0.000 0.810 146 L CB 0.380 42.460 42.059 0.036 0.000 1.153 146 L HN 0.559 nan 8.230 nan 0.000 0.439 147 I N 4.984 125.642 120.570 0.146 0.000 2.339 147 I HA 0.529 4.699 4.170 -0.001 0.000 0.290 147 I C 0.154 176.357 176.117 0.143 0.000 0.994 147 I CA -0.405 60.992 61.300 0.161 0.000 1.191 147 I CB 0.899 39.010 38.000 0.185 0.000 1.343 147 I HN 0.659 nan 8.210 nan 0.000 0.458 148 A N 4.032 126.939 122.820 0.144 0.000 2.414 148 A HA 0.742 5.062 4.320 -0.001 0.000 0.306 148 A C 0.709 178.361 177.584 0.114 0.000 1.054 148 A CA -0.185 51.934 52.037 0.137 0.000 0.724 148 A CB 1.570 20.683 19.000 0.188 0.000 1.267 148 A HN 0.777 nan 8.150 nan 0.000 0.418 149 G N 0.414 109.265 108.800 0.086 0.000 2.441 149 G HA2 0.321 4.281 3.960 -0.001 0.000 0.212 149 G HA3 0.321 4.281 3.960 -0.001 0.000 0.212 149 G C 0.420 175.354 174.900 0.056 0.000 1.164 149 G CA 0.539 45.682 45.100 0.073 0.000 0.811 149 G HN 0.720 nan 8.290 nan 0.000 0.535 150 E N -1.171 119.047 120.200 0.029 0.000 2.404 150 E HA 0.513 4.863 4.350 -0.001 0.000 0.264 150 E C -0.879 175.638 176.600 -0.138 0.000 0.946 150 E CA -0.951 55.442 56.400 -0.012 0.000 0.806 150 E CB 2.552 32.255 29.700 0.006 0.000 1.334 150 E HN 0.096 nan 8.360 nan 0.000 0.429 151 V N -2.645 117.116 119.914 -0.255 0.000 3.093 151 V HA 0.871 4.991 4.120 -0.001 0.000 0.320 151 V C 0.699 176.516 176.094 -0.462 0.000 1.093 151 V CA 0.450 62.282 62.300 -0.779 0.000 1.016 151 V CB 0.832 32.255 31.823 -0.668 0.000 1.096 151 V HN 0.963 nan 8.190 nan 0.000 0.452 152 G N 0.936 109.398 108.800 -0.563 0.000 2.278 152 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.210 152 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.210 152 G C 0.464 175.446 174.900 0.136 0.000 1.000 152 G CA 0.430 45.531 45.100 0.002 0.000 0.635 152 G HN 1.910 nan 8.290 nan 0.000 0.495 153 S N 0.612 116.383 115.700 0.118 0.000 2.584 153 S HA 0.480 4.949 4.470 -0.001 0.000 0.270 153 S C 1.341 176.063 174.600 0.204 0.000 1.346 153 S CA 0.682 58.979 58.200 0.160 0.000 1.018 153 S CB 1.469 64.750 63.200 0.135 0.000 0.899 153 S HN 0.477 nan 8.310 nan 0.000 0.542 154 K N 1.130 121.617 120.400 0.144 0.000 2.074 154 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 154 K C 2.140 178.800 176.600 0.100 0.000 1.048 154 K CA 1.902 58.258 56.287 0.117 0.000 0.926 154 K CB -0.262 32.288 32.500 0.083 0.000 0.713 154 K HN 0.719 nan 8.250 nan 0.000 0.444 155 K N 0.419 120.882 120.400 0.104 0.000 2.062 155 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 155 K C 2.173 178.817 176.600 0.073 0.000 1.051 155 K CA 1.027 57.360 56.287 0.076 0.000 0.941 155 K CB -0.266 32.282 32.500 0.081 0.000 0.719 155 K HN 0.145 nan 8.250 nan 0.000 0.440 156 Y N 1.445 121.747 120.300 0.003 0.000 2.114 156 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 156 Y C 1.595 177.438 175.900 -0.093 0.000 1.165 156 Y CA 1.911 59.997 58.100 -0.024 0.000 1.148 156 Y CB -0.272 38.202 38.460 0.024 0.000 0.972 156 Y HN 0.023 nan 8.280 nan 0.000 0.504 157 L N -0.866 120.380 121.223 0.038 0.000 1.970 157 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 157 L C 2.425 179.146 176.870 -0.248 0.000 1.071 157 L CA 1.613 56.388 54.840 -0.108 0.000 0.751 157 L CB -0.991 41.148 42.059 0.133 0.000 0.889 157 L HN 0.153 nan 8.230 nan 0.000 0.432 158 V N 0.074 119.917 119.914 -0.119 0.000 2.332 158 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 158 V C 2.734 178.715 176.094 -0.190 0.000 1.055 158 V CA 1.883 64.112 62.300 -0.118 0.000 1.038 158 V CB -1.049 30.741 31.823 -0.054 0.000 0.651 158 V HN 0.515 nan 8.190 nan 0.000 0.450 159 A N -0.081 122.606 122.820 -0.221 0.000 1.902 159 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 159 A C 2.447 179.803 177.584 -0.381 0.000 1.181 159 A CA 2.028 53.919 52.037 -0.244 0.000 0.623 159 A CB -0.771 18.110 19.000 -0.199 0.000 0.818 159 A HN 0.571 nan 8.150 nan 0.000 0.443 160 A N 0.517 122.950 122.820 -0.646 0.000 1.865 160 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 160 A C 1.865 179.038 177.584 -0.684 0.000 1.191 160 A CA 1.893 53.341 52.037 -0.982 0.000 0.623 160 A CB -1.014 16.738 19.000 -2.080 0.000 0.826 160 A HN 0.696 nan 8.150 nan 0.000 0.444 161 N N -0.409 117.994 118.700 -0.494 0.000 2.272 161 N HA -0.089 4.651 4.740 -0.001 0.000 0.185 161 N C 1.265 176.689 175.510 -0.143 0.000 1.014 161 N CA 1.112 54.044 53.050 -0.198 0.000 0.870 161 N CB -0.262 38.166 38.487 -0.097 0.000 0.975 161 N HN 0.472 nan 8.380 nan 0.000 0.433 162 L N 0.393 121.511 121.223 -0.175 0.000 2.558 162 L HA 0.128 4.467 4.340 -0.001 0.000 0.225 162 L C 0.251 177.048 176.870 -0.123 0.000 1.128 162 L CA 0.203 54.968 54.840 -0.124 0.000 0.868 162 L CB -0.011 41.978 42.059 -0.116 0.000 1.006 162 L HN 0.052 nan 8.230 nan 0.000 0.454 163 K N 0.281 120.583 120.400 -0.163 0.000 3.129 163 K HA -0.164 4.155 4.320 -0.001 0.000 0.273 163 K C -0.361 176.163 176.600 -0.127 0.000 1.123 163 K CA 0.643 56.850 56.287 -0.134 0.000 0.800 163 K CB -1.181 31.274 32.500 -0.075 0.000 1.238 163 K HN 0.283 nan 8.250 nan 0.000 0.492 164 K N 0.636 120.942 120.400 -0.157 0.000 2.144 164 K HA 0.243 4.562 4.320 -0.001 0.000 0.270 164 K C -2.427 174.094 176.600 -0.132 0.000 1.005 164 K CA -1.872 54.333 56.287 -0.136 0.000 0.932 164 K CB 0.606 33.026 32.500 -0.134 0.000 1.021 164 K HN -0.172 nan 8.250 nan 0.000 0.462 165 P HA 0.096 nan 4.420 nan 0.000 0.267 165 P C -0.606 176.653 177.300 -0.067 0.000 1.209 165 P CA 0.344 63.401 63.100 -0.071 0.000 0.763 165 P CB 0.261 31.956 31.700 -0.008 0.000 0.816 166 I N 4.391 124.918 120.570 -0.071 0.000 2.354 166 I HA 0.400 4.570 4.170 -0.001 0.000 0.292 166 I C 0.106 176.219 176.117 -0.006 0.000 0.989 166 I CA -0.583 60.702 61.300 -0.024 0.000 1.188 166 I CB 0.948 38.937 38.000 -0.017 0.000 1.342 166 I HN 0.088 nan 8.210 nan 0.000 0.457 167 L N 6.081 127.314 121.223 0.017 0.000 2.350 167 L HA 0.568 4.908 4.340 -0.001 0.000 0.260 167 L C -0.624 176.324 176.870 0.130 0.000 1.015 167 L CA -0.967 53.883 54.840 0.017 0.000 0.821 167 L CB 2.425 44.378 42.059 -0.178 0.000 1.370 167 L HN 0.411 nan 8.230 nan 0.000 0.416 168 L N 1.854 123.194 121.223 0.194 0.000 2.417 168 L HA 0.230 4.570 4.340 -0.001 0.000 0.268 168 L C -1.469 175.558 176.870 0.263 0.000 1.158 168 L CA -1.386 53.590 54.840 0.227 0.000 0.819 168 L CB 0.508 42.720 42.059 0.256 0.000 1.112 168 L HN 0.363 nan 8.230 nan 0.000 0.458 169 P HA -0.195 nan 4.420 nan 0.000 0.220 169 P C 1.440 178.851 177.300 0.184 0.000 1.144 169 P CA 1.259 64.469 63.100 0.184 0.000 0.800 169 P CB 0.104 31.887 31.700 0.138 0.000 0.772 170 S N -2.770 113.079 115.700 0.248 0.000 2.447 170 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 170 S C 1.823 176.467 174.600 0.073 0.000 1.006 170 S CA 0.221 58.583 58.200 0.270 0.000 0.957 170 S CB -1.519 61.949 63.200 0.447 0.000 0.773 170 S HN 0.216 nan 8.310 nan 0.000 0.507 171 W N 2.308 123.445 121.300 -0.271 0.000 2.363 171 W HA 0.033 4.693 4.660 -0.000 0.000 0.296 171 W C 1.586 177.836 176.519 -0.448 0.000 1.212 171 W CA 0.718 57.581 57.345 -0.805 0.000 1.260 171 W CB -0.257 28.939 29.460 -0.440 0.000 1.131 171 W HN 0.186 nan 8.180 nan 0.000 0.530 172 I N 0.772 121.198 120.570 -0.240 0.000 2.193 172 I HA -0.202 3.968 4.170 -0.001 0.000 0.240 172 I C 2.227 178.155 176.117 -0.316 0.000 1.084 172 I CA 1.586 62.690 61.300 -0.326 0.000 1.365 172 I CB -1.805 36.151 38.000 -0.073 0.000 1.064 172 I HN -0.087 nan 8.210 nan 0.000 0.410 173 K N 1.039 121.323 120.400 -0.192 0.000 2.113 173 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 173 K C 2.047 178.545 176.600 -0.169 0.000 1.047 173 K CA 1.947 58.110 56.287 -0.206 0.000 0.928 173 K CB -0.368 32.119 32.500 -0.022 0.000 0.716 173 K HN 0.277 nan 8.250 nan 0.000 0.446 174 T N 0.939 115.380 114.554 -0.188 0.000 2.737 174 T HA -0.067 4.282 4.350 -0.001 0.000 0.265 174 T C 1.707 176.263 174.700 -0.239 0.000 1.038 174 T CA 1.345 63.345 62.100 -0.166 0.000 1.144 174 T CB -0.190 68.570 68.868 -0.180 0.000 0.866 174 T HN 0.112 nan 8.240 nan 0.000 0.434 175 L N -0.197 120.794 121.223 -0.386 0.000 2.042 175 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 175 L C 2.551 179.291 176.870 -0.217 0.000 1.076 175 L CA 1.471 56.095 54.840 -0.360 0.000 0.749 175 L CB -0.446 41.286 42.059 -0.545 0.000 0.893 175 L HN 0.497 nan 8.230 nan 0.000 0.432 176 W N 1.338 122.385 121.300 -0.421 0.000 2.379 176 W HA -0.171 4.489 4.660 -0.001 0.000 0.307 176 W C 2.190 178.533 176.519 -0.293 0.000 1.200 176 W CA 1.566 58.669 57.345 -0.402 0.000 1.297 176 W CB 0.027 29.080 29.460 -0.678 0.000 1.140 176 W HN 0.220 nan 8.180 nan 0.000 0.507 177 E N 0.223 120.294 120.200 -0.214 0.000 2.051 177 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 177 E C 2.193 178.645 176.600 -0.246 0.000 0.991 177 E CA 1.129 57.394 56.400 -0.226 0.000 0.799 177 E CB -0.184 29.465 29.700 -0.085 0.000 0.748 177 E HN -0.003 nan 8.360 nan 0.000 0.449 178 K N 0.540 120.824 120.400 -0.193 0.000 2.097 178 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 178 K C 2.326 178.799 176.600 -0.211 0.000 1.049 178 K CA 0.903 57.095 56.287 -0.158 0.000 0.933 178 K CB -0.568 31.864 32.500 -0.112 0.000 0.717 178 K HN 0.011 nan 8.250 nan 0.000 0.442 179 S N 1.045 116.568 115.700 -0.295 0.000 2.348 179 S HA -0.172 4.297 4.470 -0.001 0.000 0.221 179 S C 1.906 176.283 174.600 -0.371 0.000 1.033 179 S CA 1.185 59.189 58.200 -0.327 0.000 1.010 179 S CB 0.040 63.004 63.200 -0.393 0.000 0.891 179 S HN 0.225 nan 8.310 nan 0.000 0.442 180 Q N 0.924 120.398 119.800 -0.544 0.000 2.050 180 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 180 Q C 2.028 177.881 176.000 -0.245 0.000 0.980 180 Q CA 1.558 57.096 55.803 -0.442 0.000 0.840 180 Q CB -0.747 27.664 28.738 -0.545 0.000 0.898 180 Q HN 0.743 nan 8.270 nan 0.000 0.424 181 E N 1.026 121.098 120.200 -0.213 0.000 2.455 181 E HA -0.128 4.221 4.350 -0.001 0.000 0.202 181 E C -0.272 176.265 176.600 -0.104 0.000 1.045 181 E CA 0.181 56.503 56.400 -0.129 0.000 0.872 181 E CB -0.147 29.490 29.700 -0.106 0.000 0.792 181 E HN 0.286 nan 8.360 nan 0.000 0.542 182 K N -0.566 119.758 120.400 -0.126 0.000 3.125 182 K HA -0.256 4.064 4.320 -0.001 0.000 0.268 182 K C 0.291 176.848 176.600 -0.071 0.000 1.078 182 K CA 0.598 56.830 56.287 -0.093 0.000 0.775 182 K CB -1.190 31.271 32.500 -0.065 0.000 1.253 182 K HN 0.130 nan 8.250 nan 0.000 0.486 183 K N 0.001 120.354 120.400 -0.079 0.000 2.348 183 K HA 0.131 4.450 4.320 -0.001 0.000 0.194 183 K C 0.779 177.348 176.600 -0.052 0.000 1.052 183 K CA 0.828 57.082 56.287 -0.056 0.000 1.004 183 K CB 0.252 32.722 32.500 -0.050 0.000 0.873 183 K HN 0.404 nan 8.250 nan 0.000 0.523 184 I N -3.279 117.249 120.570 -0.071 0.000 2.894 184 I HA 0.272 4.442 4.170 -0.001 0.000 0.302 184 I C 0.445 176.521 176.117 -0.068 0.000 1.188 184 I CA -0.726 60.537 61.300 -0.061 0.000 1.014 184 I CB 2.200 40.162 38.000 -0.062 0.000 1.242 184 I HN -0.106 nan 8.210 nan 0.000 0.430 185 T N -0.274 114.253 114.554 -0.045 0.000 2.978 185 T HA 0.454 4.804 4.350 -0.001 0.000 0.248 185 T C 0.749 175.437 174.700 -0.021 0.000 1.018 185 T CA 0.124 62.205 62.100 -0.032 0.000 1.026 185 T CB 0.041 68.909 68.868 -0.000 0.000 1.032 185 T HN 0.638 nan 8.240 nan 0.000 0.485 186 R N 0.070 120.560 120.500 -0.016 0.000 2.837 186 R HA 0.528 4.868 4.340 -0.001 0.000 0.271 186 R C 0.490 176.787 176.300 -0.005 0.000 0.993 186 R CA -1.090 55.016 56.100 0.010 0.000 0.931 186 R CB 0.933 31.229 30.300 -0.006 0.000 1.206 186 R HN 0.310 nan 8.270 nan 0.000 0.474 187 Y N -1.105 119.162 120.300 -0.055 0.000 2.352 187 Y HA -0.016 4.534 4.550 -0.001 0.000 0.292 187 Y C 1.345 177.277 175.900 0.054 0.000 1.136 187 Y CA 1.237 59.294 58.100 -0.070 0.000 1.227 187 Y CB -0.399 38.000 38.460 -0.102 0.000 0.991 187 Y HN 0.515 nan 8.280 nan 0.000 0.545 188 T N -3.181 110.991 114.554 -0.636 0.000 3.215 188 T HA -0.021 4.328 4.350 -0.001 0.000 0.254 188 T C 0.791 175.410 174.700 -0.134 0.000 1.149 188 T CA 0.643 62.492 62.100 -0.418 0.000 1.042 188 T CB -0.356 68.219 68.868 -0.488 0.000 0.966 188 T HN 0.334 nan 8.240 nan 0.000 0.534 189 D N 1.905 122.259 120.400 -0.077 0.000 2.149 189 D HA 0.153 4.793 4.640 -0.001 0.000 0.206 189 D C 1.178 177.495 176.300 0.027 0.000 0.967 189 D CA 0.414 54.400 54.000 -0.024 0.000 0.848 189 D CB -0.041 40.742 40.800 -0.028 0.000 0.998 189 D HN 0.685 nan 8.370 nan 0.000 0.474 190 I N -0.383 120.227 120.570 0.066 0.000 2.472 190 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 190 I C 0.551 176.792 176.117 0.205 0.000 1.016 190 I CA -0.892 60.492 61.300 0.141 0.000 1.348 190 I CB 0.887 38.984 38.000 0.162 0.000 1.417 190 I HN -0.287 nan 8.210 nan 0.000 0.521 194 D N 0.291 120.717 120.400 0.043 0.000 2.309 194 D HA -0.018 4.622 4.640 -0.001 0.000 0.212 194 D C 0.994 177.120 176.300 -0.291 0.000 0.968 194 D CA 0.885 54.812 54.000 -0.121 0.000 0.882 194 D CB -0.141 40.556 40.800 -0.171 0.000 0.918 194 D HN 0.133 nan 8.370 nan 0.000 0.503 195 F N 0.112 120.066 119.950 0.007 0.000 2.653 195 F HA 0.133 4.660 4.527 -0.001 0.000 0.304 195 F C 1.104 176.881 175.800 -0.038 0.000 1.092 195 F CA -0.607 57.403 58.000 0.017 0.000 1.279 195 F CB 0.254 39.305 39.000 0.085 0.000 1.044 195 F HN -0.358 nan 8.300 nan 0.000 0.564 196 K N 1.798 122.233 120.400 0.058 0.000 2.530 196 K HA -0.122 4.197 4.320 -0.001 0.000 0.280 196 K C -0.326 176.303 176.600 0.048 0.000 1.004 196 K CA 0.229 56.528 56.287 0.020 0.000 1.071 196 K CB 0.388 32.888 32.500 -0.000 0.000 0.876 196 K HN 0.266 nan 8.250 nan 0.000 0.487 197 C N 8.407 127.744 119.300 0.061 0.000 2.464 197 C HA 0.349 4.808 4.460 -0.001 0.000 0.370 197 C C -2.074 172.960 174.990 0.074 0.000 1.267 197 C CA -1.907 57.164 59.018 0.088 0.000 1.781 197 C CB -0.415 27.400 27.740 0.125 0.000 2.431 197 C HN 0.614 nan 8.230 nan 0.000 0.556 198 P HA 0.031 nan 4.420 nan 0.000 0.266 198 P C 1.117 178.415 177.300 -0.004 0.000 1.186 198 P CA 0.375 63.504 63.100 0.048 0.000 0.767 198 P CB 0.385 32.135 31.700 0.083 0.000 0.820 199 I N 0.491 120.977 120.570 -0.140 0.000 2.264 199 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 199 I C 0.958 176.758 176.117 -0.529 0.000 1.111 199 I CA 1.880 62.916 61.300 -0.439 0.000 1.382 199 I CB -0.359 37.083 38.000 -0.929 0.000 1.060 199 I HN 0.310 nan 8.210 nan 0.000 0.418 200 F N 0.115 120.058 119.950 -0.013 0.000 2.735 200 F HA 0.276 4.802 4.527 -0.001 0.000 0.304 200 F C 0.321 176.161 175.800 0.067 0.000 1.119 200 F CA -0.911 57.096 58.000 0.013 0.000 1.280 200 F CB -0.079 38.931 39.000 0.016 0.000 0.994 200 F HN -0.137 nan 8.300 nan 0.000 0.520 201 L N 1.257 122.581 121.223 0.168 0.000 2.534 201 L HA 0.474 4.813 4.340 -0.001 0.000 0.271 201 L C 1.073 178.015 176.870 0.121 0.000 1.178 201 L CA 0.820 55.740 54.840 0.134 0.000 0.907 201 L CB 0.064 42.178 42.059 0.092 0.000 1.164 201 L HN 0.488 nan 8.230 nan 0.000 0.482 202 G N 2.571 111.450 108.800 0.131 0.000 2.176 202 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.232 202 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.232 202 G C 0.303 175.306 174.900 0.171 0.000 0.986 202 G CA -0.039 45.133 45.100 0.120 0.000 0.643 202 G HN 0.837 nan 8.290 nan 0.000 0.522 203 C N 1.680 121.121 119.300 0.235 0.000 2.307 203 C HA 0.691 5.151 4.460 -0.001 0.000 0.340 203 C C 0.776 175.902 174.990 0.227 0.000 1.275 203 C CA -0.664 58.543 59.018 0.315 0.000 1.811 203 C CB -0.118 27.864 27.740 0.405 0.000 2.372 203 C HN 0.373 nan 8.230 nan 0.000 0.531 204 I N 4.717 125.402 120.570 0.192 0.000 2.328 204 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 204 I C -0.278 175.890 176.117 0.085 0.000 1.012 204 I CA -0.058 61.304 61.300 0.103 0.000 1.195 204 I CB 0.558 38.585 38.000 0.046 0.000 1.350 204 I HN 0.505 nan 8.210 nan 0.000 0.464 205 I N 5.756 126.343 120.570 0.028 0.000 2.377 205 I HA 0.395 4.565 4.170 -0.001 0.000 0.293 205 I C -0.318 175.637 176.117 -0.271 0.000 0.987 205 I CA -0.338 60.948 61.300 -0.023 0.000 1.185 205 I CB 1.500 39.521 38.000 0.035 0.000 1.341 205 I HN 0.597 nan 8.210 nan 0.000 0.455 206 c N 5.370 123.853 118.600 -0.195 0.000 2.562 206 c HA 0.837 5.407 4.570 -0.001 0.000 0.332 206 c C 0.035 174.034 174.090 -0.151 0.000 1.201 206 c CA -0.777 55.391 56.329 -0.268 0.000 1.803 206 c CB 1.383 43.813 42.510 -0.133 0.000 2.328 206 c HN 0.462 nan 8.230 nan 0.000 0.500 207 V N 0.545 120.387 119.914 -0.120 0.000 3.001 207 V HA 0.905 5.025 4.120 -0.001 0.000 0.314 207 V C -0.166 175.932 176.094 0.006 0.000 1.099 207 V CA -0.179 62.108 62.300 -0.022 0.000 0.989 207 V CB 2.141 33.986 31.823 0.037 0.000 1.040 207 V HN 1.040 nan 8.190 nan 0.000 0.434 208 T N 0.548 115.114 114.554 0.020 0.000 2.942 208 T HA 0.578 4.928 4.350 -0.001 0.000 0.327 208 T C 0.352 175.065 174.700 0.022 0.000 1.360 208 T CA 0.895 63.009 62.100 0.023 0.000 1.055 208 T CB 1.262 70.144 68.868 0.024 0.000 1.261 208 T HN 2.024 nan 8.240 nan 0.000 0.485 209 G N 2.181 110.992 108.800 0.019 0.000 2.176 209 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.253 209 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.253 209 G C -0.105 174.806 174.900 0.019 0.000 0.979 209 G CA 0.340 45.449 45.100 0.014 0.000 0.641 209 G HN 0.814 nan 8.290 nan 0.000 0.530 210 L N 1.058 122.296 121.223 0.025 0.000 2.322 210 L HA 0.523 4.863 4.340 -0.001 0.000 0.279 210 L C 1.837 178.721 176.870 0.023 0.000 1.036 210 L CA -0.897 53.959 54.840 0.027 0.000 0.807 210 L CB 1.398 43.478 42.059 0.035 0.000 1.226 210 L HN 0.500 nan 8.230 nan 0.000 0.433 211 C N 0.571 119.882 119.300 0.019 0.000 2.665 211 C HA 0.176 4.635 4.460 -0.001 0.000 0.416 211 C C 1.918 176.916 174.990 0.014 0.000 1.305 211 C CA -0.245 58.782 59.018 0.014 0.000 1.903 211 C CB -0.077 27.669 27.740 0.010 0.000 2.704 211 C HN 1.048 nan 8.230 nan 0.000 0.629 212 G N 1.561 110.367 108.800 0.011 0.000 2.499 212 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.221 212 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.221 212 G C 1.195 176.095 174.900 -0.001 0.000 1.109 212 G CA 1.032 46.137 45.100 0.008 0.000 0.749 212 G HN 0.943 nan 8.290 nan 0.000 0.568 213 L N -0.075 121.149 121.223 0.002 0.000 2.023 213 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 213 L C 2.406 179.279 176.870 0.005 0.000 1.073 213 L CA 1.621 56.461 54.840 -0.000 0.000 0.745 213 L CB -0.222 41.838 42.059 0.003 0.000 0.900 213 L HN 0.073 nan 8.230 nan 0.000 0.435 214 D N -0.436 119.974 120.400 0.017 0.000 2.117 214 D HA -0.217 4.423 4.640 -0.001 0.000 0.197 214 D C 2.171 178.481 176.300 0.016 0.000 0.987 214 D CA 0.940 54.963 54.000 0.037 0.000 0.829 214 D CB -0.232 40.597 40.800 0.048 0.000 0.961 214 D HN 0.249 nan 8.370 nan 0.000 0.460 215 R N 0.962 121.466 120.500 0.006 0.000 2.127 215 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 215 R C 1.931 178.183 176.300 -0.080 0.000 1.134 215 R CA 1.298 57.398 56.100 0.000 0.000 0.975 215 R CB 0.044 30.369 30.300 0.041 0.000 0.865 215 R HN 0.005 nan 8.270 nan 0.000 0.447 216 K N 0.582 120.936 120.400 -0.077 0.000 2.217 216 K HA -0.103 4.216 4.320 -0.001 0.000 0.202 216 K C 1.773 178.298 176.600 -0.125 0.000 1.051 216 K CA 1.287 57.499 56.287 -0.125 0.000 0.952 216 K CB 0.081 32.539 32.500 -0.070 0.000 0.736 216 K HN 0.184 nan 8.250 nan 0.000 0.453 217 E N 0.076 120.242 120.200 -0.058 0.000 2.028 217 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 217 E C 1.897 178.471 176.600 -0.044 0.000 0.984 217 E CA 1.443 57.846 56.400 0.005 0.000 0.800 217 E CB 0.040 29.810 29.700 0.116 0.000 0.758 217 E HN 0.265 nan 8.360 nan 0.000 0.448 218 V N -0.090 119.712 119.914 -0.187 0.000 2.490 218 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 218 V C 2.339 178.259 176.094 -0.289 0.000 1.061 218 V CA 2.236 64.222 62.300 -0.523 0.000 1.064 218 V CB -0.783 30.499 31.823 -0.901 0.000 0.670 218 V HN 0.302 nan 8.190 nan 0.000 0.461 219 Q N -0.491 119.069 119.800 -0.399 0.000 1.993 219 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 219 Q C 2.492 178.343 176.000 -0.248 0.000 0.984 219 Q CA 2.206 57.622 55.803 -0.645 0.000 0.837 219 Q CB -0.268 27.859 28.738 -1.018 0.000 0.902 219 Q HN 0.689 nan 8.270 nan 0.000 0.423 220 Q N 0.337 120.036 119.800 -0.168 0.000 2.112 220 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 220 Q C 2.252 178.242 176.000 -0.017 0.000 0.987 220 Q CA 1.372 57.129 55.803 -0.076 0.000 0.858 220 Q CB -0.339 28.372 28.738 -0.046 0.000 0.905 220 Q HN 0.468 nan 8.270 nan 0.000 0.420 221 L N -0.285 120.978 121.223 0.066 0.000 2.068 221 L HA -0.100 4.240 4.340 -0.001 0.000 0.204 221 L C 2.458 179.450 176.870 0.202 0.000 1.076 221 L CA 1.115 56.040 54.840 0.142 0.000 0.753 221 L CB -0.689 41.572 42.059 0.336 0.000 0.910 221 L HN 0.156 nan 8.230 nan 0.000 0.439 222 T N -0.212 114.519 114.554 0.296 0.000 2.653 222 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 222 T C 1.937 176.744 174.700 0.179 0.000 1.035 222 T CA 1.711 63.947 62.100 0.228 0.000 1.154 222 T CB -0.252 68.747 68.868 0.219 0.000 0.862 222 T HN 0.053 nan 8.240 nan 0.000 0.441 223 V N 1.289 121.266 119.914 0.105 0.000 2.427 223 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 223 V C 2.474 178.591 176.094 0.037 0.000 1.051 223 V CA 1.609 63.953 62.300 0.073 0.000 1.048 223 V CB -0.489 31.353 31.823 0.031 0.000 0.666 223 V HN 0.461 nan 8.190 nan 0.000 0.456 224 K N -0.608 119.772 120.400 -0.033 0.000 2.097 224 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 224 K C 1.642 178.138 176.600 -0.173 0.000 1.049 224 K CA 1.401 57.595 56.287 -0.156 0.000 0.933 224 K CB -0.110 32.206 32.500 -0.308 0.000 0.717 224 K HN 0.509 nan 8.250 nan 0.000 0.442 225 H N -0.953 118.186 119.070 0.114 0.000 2.567 225 H HA 0.156 4.711 4.556 -0.001 0.000 0.294 225 H C 0.918 176.322 175.328 0.127 0.000 1.050 225 H CA 0.677 56.790 56.048 0.109 0.000 1.168 225 H CB 0.644 30.484 29.762 0.130 0.000 1.422 225 H HN 0.583 nan 8.280 nan 0.000 0.562 226 G N 0.135 109.050 108.800 0.192 0.000 2.179 226 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 226 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 226 G C 0.872 175.882 174.900 0.184 0.000 0.977 226 G CA 0.242 45.436 45.100 0.157 0.000 0.641 226 G HN 0.735 nan 8.290 nan 0.000 0.533 227 G N -1.187 107.763 108.800 0.249 0.000 2.532 227 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 227 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 227 G C -0.206 174.797 174.900 0.172 0.000 1.349 227 G CA -0.271 44.971 45.100 0.236 0.000 1.038 227 G HN 0.432 nan 8.290 nan 0.000 0.518 228 Q N -1.255 118.641 119.800 0.160 0.000 2.377 228 Q HA 0.451 4.790 4.340 -0.001 0.000 0.271 228 Q C -1.683 174.415 176.000 0.162 0.000 1.077 228 Q CA -0.617 55.271 55.803 0.141 0.000 0.820 228 Q CB 2.942 31.741 28.738 0.102 0.000 1.347 228 Q HN 0.601 nan 8.270 nan 0.000 0.444 232 Q N 0.606 120.393 119.800 -0.022 0.000 2.266 232 Q HA 0.731 5.071 4.340 -0.001 0.000 0.261 232 Q C -0.822 175.176 176.000 -0.004 0.000 0.985 232 Q CA -0.770 55.032 55.803 -0.002 0.000 0.873 232 Q CB 1.916 30.664 28.738 0.017 0.000 1.306 232 Q HN 0.238 nan 8.270 nan 0.000 0.447 233 L N 3.369 124.616 121.223 0.040 0.000 2.342 233 L HA 0.366 4.706 4.340 -0.001 0.000 0.285 233 L C -0.992 175.983 176.870 0.175 0.000 1.095 233 L CA 0.757 55.659 54.840 0.105 0.000 0.843 233 L CB -0.167 41.973 42.059 0.135 0.000 1.201 233 L HN 0.570 nan 8.230 nan 0.000 0.445 237 E N -0.263 119.843 120.200 -0.157 0.000 2.539 237 E HA 0.268 4.618 4.350 -0.001 0.000 0.215 237 E C -0.339 176.224 176.600 -0.060 0.000 0.965 237 E CA 0.057 56.401 56.400 -0.092 0.000 1.019 237 E CB 1.481 31.128 29.700 -0.088 0.000 1.059 237 E HN 0.087 nan 8.360 nan 0.000 0.496 238 c N 1.474 120.036 118.600 -0.063 0.000 2.319 238 c HA 0.330 4.900 4.570 -0.001 0.000 0.323 238 c C 1.742 175.809 174.090 -0.038 0.000 1.277 238 c CA -0.101 56.213 56.329 -0.024 0.000 1.517 238 c CB 0.249 42.766 42.510 0.012 0.000 2.206 238 c HN 0.485 nan 8.230 nan 0.000 0.486 239 T N 0.983 115.520 114.554 -0.029 0.000 3.040 239 T HA 0.231 4.581 4.350 -0.001 0.000 0.252 239 T C 0.215 174.702 174.700 -0.355 0.000 1.064 239 T CA 0.667 62.676 62.100 -0.152 0.000 1.110 239 T CB -0.169 68.668 68.868 -0.052 0.000 0.921 239 T HN 0.794 nan 8.240 nan 0.000 0.480 240 H N 0.348 119.409 119.070 -0.014 0.000 2.906 240 H HA 0.619 5.175 4.556 -0.001 0.000 0.324 240 H C -1.593 173.695 175.328 -0.068 0.000 0.973 240 H CA -0.835 55.161 56.048 -0.087 0.000 1.321 240 H CB 1.584 31.218 29.762 -0.213 0.000 1.535 240 H HN 0.100 nan 8.280 nan 0.000 0.518 241 L N 4.846 126.089 121.223 0.034 0.000 2.262 241 L HA 0.421 4.761 4.340 -0.001 0.000 0.288 241 L C -0.864 176.035 176.870 0.049 0.000 1.035 241 L CA -0.249 54.611 54.840 0.033 0.000 0.820 241 L CB 0.172 42.254 42.059 0.037 0.000 1.204 241 L HN 0.631 nan 8.230 nan 0.000 0.424 242 I N 6.926 127.522 120.570 0.042 0.000 2.329 242 I HA 0.249 4.418 4.170 -0.001 0.000 0.295 242 I C -0.205 175.948 176.117 0.060 0.000 1.109 242 I CA -0.416 60.922 61.300 0.064 0.000 1.297 242 I CB 0.408 38.439 38.000 0.053 0.000 1.433 242 I HN 0.489 nan 8.210 nan 0.000 0.509 243 V N 3.895 123.852 119.914 0.073 0.000 2.709 243 V HA 0.386 4.506 4.120 -0.001 0.000 0.308 243 V C 0.364 176.472 176.094 0.023 0.000 1.062 243 V CA -0.670 61.656 62.300 0.043 0.000 0.901 243 V CB 2.240 34.090 31.823 0.046 0.000 1.003 243 V HN 0.576 nan 8.190 nan 0.000 0.425 244 Q N 1.649 121.452 119.800 0.004 0.000 2.187 244 Q HA 0.232 4.572 4.340 -0.001 0.000 0.199 244 Q C 0.232 176.204 176.000 -0.045 0.000 0.957 244 Q CA 1.241 57.049 55.803 0.007 0.000 0.857 244 Q CB 0.387 29.136 28.738 0.017 0.000 0.929 244 Q HN 0.916 nan 8.270 nan 0.000 0.453 245 E N 0.745 120.875 120.200 -0.117 0.000 2.312 245 E HA 0.279 4.629 4.350 -0.001 0.000 0.267 245 E C -2.471 173.872 176.600 -0.429 0.000 0.894 245 E CA -2.058 54.229 56.400 -0.188 0.000 0.773 245 E CB 2.091 31.715 29.700 -0.128 0.000 1.241 245 E HN -0.109 nan 8.360 nan 0.000 0.432 246 P HA 0.079 nan 4.420 nan 0.000 0.220 246 P C -1.063 175.858 177.300 -0.630 0.000 1.806 246 P CA 0.124 62.615 63.100 -1.015 0.000 0.976 246 P CB -0.449 31.001 31.700 -0.418 0.000 1.952 247 K N -0.060 120.047 120.400 -0.489 0.000 2.568 247 K HA 0.742 5.062 4.320 -0.001 0.000 0.273 247 K C -0.818 175.774 176.600 -0.013 0.000 0.951 247 K CA -0.915 55.311 56.287 -0.101 0.000 0.854 247 K CB 1.766 34.222 32.500 -0.074 0.000 1.424 247 K HN 0.178 nan 8.250 nan 0.000 0.427 248 G N 0.768 109.606 108.800 0.063 0.000 2.375 248 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.663 248 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.663 248 G C -0.033 174.898 174.900 0.053 0.000 1.391 248 G CA -0.096 45.033 45.100 0.049 0.000 0.949 248 G HN 0.749 nan 8.290 nan 0.000 0.646 249 Q N 0.206 120.011 119.800 0.009 0.000 2.050 249 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 249 Q C 2.351 178.311 176.000 -0.067 0.000 0.980 249 Q CA 1.941 57.726 55.803 -0.030 0.000 0.840 249 Q CB -0.138 28.582 28.738 -0.031 0.000 0.898 249 Q HN 0.620 nan 8.270 nan 0.000 0.424 250 K N -0.633 119.745 120.400 -0.036 0.000 2.057 250 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 250 K C 2.116 178.670 176.600 -0.077 0.000 1.049 250 K CA 1.358 57.606 56.287 -0.065 0.000 0.931 250 K CB -0.369 32.124 32.500 -0.011 0.000 0.714 250 K HN 0.274 nan 8.250 nan 0.000 0.440 251 Y N 2.107 122.340 120.300 -0.113 0.000 2.049 251 Y HA -0.236 4.315 4.550 0.001 0.000 0.277 251 Y C 1.997 177.804 175.900 -0.154 0.000 1.143 251 Y CA 1.894 59.930 58.100 -0.108 0.000 1.115 251 Y CB -0.292 38.128 38.460 -0.067 0.000 0.975 251 Y HN 0.099 nan 8.280 nan 0.000 0.487 252 E N -0.357 119.695 120.200 -0.246 0.000 2.187 252 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 252 E C 2.461 178.791 176.600 -0.450 0.000 1.004 252 E CA 1.337 57.521 56.400 -0.361 0.000 0.813 252 E CB -1.144 28.471 29.700 -0.142 0.000 0.736 252 E HN 0.597 nan 8.360 nan 0.000 0.468 253 C N 0.485 119.499 119.300 -0.477 0.000 2.489 253 C HA 0.088 4.548 4.460 -0.001 0.000 0.279 253 C C 2.928 177.330 174.990 -0.981 0.000 1.266 253 C CA 1.075 59.628 59.018 -0.776 0.000 1.707 253 C CB -0.984 26.284 27.740 -0.787 0.000 2.059 253 C HN 0.492 nan 8.230 nan 0.000 0.481 254 A N 0.244 122.673 122.820 -0.650 0.000 1.917 254 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 254 A C 2.266 179.648 177.584 -0.337 0.000 1.182 254 A CA 2.255 54.074 52.037 -0.364 0.000 0.633 254 A CB -0.825 18.073 19.000 -0.169 0.000 0.819 254 A HN 0.766 nan 8.150 nan 0.000 0.448 255 K N -0.507 119.595 120.400 -0.496 0.000 2.147 255 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 255 K C 2.259 178.671 176.600 -0.314 0.000 1.049 255 K CA 1.507 57.521 56.287 -0.456 0.000 0.936 255 K CB -0.146 31.912 32.500 -0.737 0.000 0.722 255 K HN 0.504 nan 8.250 nan 0.000 0.446 256 R N -0.637 119.631 120.500 -0.387 0.000 2.148 256 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 256 R C 0.765 176.993 176.300 -0.120 0.000 1.088 256 R CA 0.977 56.900 56.100 -0.295 0.000 0.985 256 R CB 0.035 30.093 30.300 -0.403 0.000 0.880 256 R HN 0.256 nan 8.270 nan 0.000 0.451 257 W N 1.453 122.676 121.300 -0.129 0.000 3.388 257 W HA 0.270 4.930 4.660 -0.000 0.000 0.324 257 W C -0.081 176.355 176.519 -0.138 0.000 1.250 257 W CA -0.687 56.587 57.345 -0.117 0.000 1.809 257 W CB -0.520 28.874 29.460 -0.110 0.000 1.083 257 W HN 0.153 nan 8.180 nan 0.000 0.685 258 N N -0.191 118.521 118.700 0.020 0.000 2.735 258 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 258 N C -0.339 175.090 175.510 -0.135 0.000 1.083 258 N CA 0.717 53.727 53.050 -0.067 0.000 0.703 258 N CB -1.761 36.689 38.487 -0.062 0.000 1.005 258 N HN -0.139 nan 8.380 nan 0.000 0.550 259 V N 0.299 120.156 119.914 -0.095 0.000 2.732 259 V HA 0.073 4.192 4.120 -0.001 0.000 0.297 259 V C 1.056 177.032 176.094 -0.197 0.000 1.060 259 V CA -0.369 61.838 62.300 -0.155 0.000 1.038 259 V CB 0.794 32.604 31.823 -0.022 0.000 1.003 259 V HN 0.274 nan 8.190 nan 0.000 0.481 260 H N 2.030 120.968 119.070 -0.220 0.000 3.026 260 H HA 0.134 4.689 4.556 -0.000 0.000 0.289 260 H C -0.277 174.967 175.328 -0.141 0.000 1.022 260 H CA -0.240 55.670 56.048 -0.230 0.000 1.477 260 H CB 0.167 29.661 29.762 -0.447 0.000 1.510 260 H HN 0.607 nan 8.280 nan 0.000 0.535 261 C N 6.159 125.508 119.300 0.083 0.000 2.206 261 C HA 0.337 4.797 4.460 -0.001 0.000 0.324 261 C C 0.155 175.215 174.990 0.116 0.000 1.120 261 C CA -0.863 58.225 59.018 0.117 0.000 1.546 261 C CB -1.546 26.332 27.740 0.230 0.000 2.023 261 C HN 0.620 nan 8.230 nan 0.000 0.448 262 V N 1.465 121.414 119.914 0.059 0.000 2.919 262 V HA 0.846 4.966 4.120 -0.001 0.000 0.316 262 V C 0.402 176.587 176.094 0.151 0.000 1.077 262 V CA -0.435 61.921 62.300 0.094 0.000 0.977 262 V CB 1.302 33.104 31.823 -0.034 0.000 1.039 262 V HN 0.704 nan 8.190 nan 0.000 0.441 263 T N -0.484 114.200 114.554 0.216 0.000 2.667 263 T HA 0.150 4.500 4.350 -0.001 0.000 0.305 263 T C 1.421 176.270 174.700 0.248 0.000 1.022 263 T CA 0.645 62.869 62.100 0.208 0.000 0.995 263 T CB 0.434 69.440 68.868 0.229 0.000 1.026 263 T HN 1.350 nan 8.240 nan 0.000 0.527 264 T N -2.497 112.203 114.554 0.244 0.000 2.951 264 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 264 T C 1.915 176.853 174.700 0.396 0.000 1.073 264 T CA 1.079 63.374 62.100 0.324 0.000 1.134 264 T CB -0.526 68.567 68.868 0.374 0.000 0.884 264 T HN 0.666 nan 8.240 nan 0.000 0.479 265 Q N -0.559 119.419 119.800 0.296 0.000 2.181 265 Q HA -0.142 4.198 4.340 -0.001 0.000 0.205 265 Q C 1.891 177.798 176.000 -0.155 0.000 0.980 265 Q CA 1.569 57.502 55.803 0.217 0.000 0.862 265 Q CB -0.345 28.587 28.738 0.322 0.000 0.905 265 Q HN 0.819 nan 8.270 nan 0.000 0.429 266 W N 0.265 121.191 121.300 -0.622 0.000 2.318 266 W HA -0.293 4.366 4.660 -0.001 0.000 0.313 266 W C 1.714 178.028 176.519 -0.341 0.000 1.221 266 W CA 1.906 58.676 57.345 -0.958 0.000 1.266 266 W CB -0.741 28.401 29.460 -0.530 0.000 1.150 266 W HN 0.226 nan 8.180 nan 0.000 0.496 267 F N -0.156 119.591 119.950 -0.338 0.000 2.102 267 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 267 F C 2.000 177.473 175.800 -0.545 0.000 1.105 267 F CA 2.224 59.851 58.000 -0.622 0.000 1.239 267 F CB -0.881 37.809 39.000 -0.517 0.000 0.991 267 F HN -0.152 nan 8.300 nan 0.000 0.474 268 F N 0.328 120.240 119.950 -0.063 0.000 2.293 268 F HA -0.069 4.459 4.527 0.001 0.000 0.297 268 F C 2.174 177.841 175.800 -0.221 0.000 1.089 268 F CA 0.991 58.932 58.000 -0.097 0.000 1.377 268 F CB -0.807 38.219 39.000 0.044 0.000 1.051 268 F HN -0.089 nan 8.300 nan 0.000 0.511 269 D N -0.259 120.074 120.400 -0.113 0.000 2.117 269 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 269 D C 2.377 178.434 176.300 -0.404 0.000 0.982 269 D CA 1.374 55.260 54.000 -0.190 0.000 0.828 269 D CB -0.546 40.188 40.800 -0.110 0.000 0.967 269 D HN 0.031 nan 8.370 nan 0.000 0.464 270 S N 0.067 115.388 115.700 -0.631 0.000 2.387 270 S HA -0.137 4.333 4.470 -0.001 0.000 0.230 270 S C 2.092 176.234 174.600 -0.762 0.000 1.035 270 S CA 0.696 58.399 58.200 -0.828 0.000 1.014 270 S CB -0.174 62.363 63.200 -1.105 0.000 0.836 270 S HN 0.288 nan 8.310 nan 0.000 0.466 271 I N 0.755 120.948 120.570 -0.628 0.000 2.333 271 I HA -0.116 4.053 4.170 -0.001 0.000 0.246 271 I C 2.644 178.549 176.117 -0.354 0.000 1.106 271 I CA 1.066 62.028 61.300 -0.563 0.000 1.411 271 I CB -0.360 37.408 38.000 -0.388 0.000 1.082 271 I HN 0.338 nan 8.210 nan 0.000 0.420 272 E N 1.528 121.586 120.200 -0.237 0.000 2.031 272 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 272 E C 2.075 178.564 176.600 -0.184 0.000 0.994 272 E CA 1.565 57.876 56.400 -0.149 0.000 0.800 272 E CB 0.148 29.797 29.700 -0.085 0.000 0.752 272 E HN 0.139 nan 8.360 nan 0.000 0.447 273 K N -0.983 119.255 120.400 -0.270 0.000 2.148 273 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 273 K C 1.159 177.611 176.600 -0.248 0.000 1.050 273 K CA 1.087 57.199 56.287 -0.291 0.000 0.942 273 K CB 0.008 32.197 32.500 -0.519 0.000 0.724 273 K HN 0.396 nan 8.250 nan 0.000 0.446 274 G N -0.429 108.167 108.800 -0.339 0.000 2.144 274 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 274 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 274 G C -0.101 174.737 174.900 -0.103 0.000 0.988 274 G CA 0.044 45.016 45.100 -0.214 0.000 0.659 274 G HN 0.315 nan 8.290 nan 0.000 0.522 275 F N -2.632 117.130 119.950 -0.313 0.000 2.719 275 F HA 0.633 5.161 4.527 0.000 0.000 0.309 275 F C 0.156 175.800 175.800 -0.261 0.000 1.138 275 F CA -1.658 56.201 58.000 -0.236 0.000 0.943 275 F CB 0.435 39.336 39.000 -0.165 0.000 1.304 275 F HN 0.455 nan 8.300 nan 0.000 0.445 276 C N 4.229 123.561 119.300 0.053 0.000 2.616 276 C HA 0.170 4.629 4.460 -0.001 0.000 0.402 276 C C 0.368 175.522 174.990 0.273 0.000 1.436 276 C CA -0.006 59.015 59.018 0.006 0.000 1.521 276 C CB -1.089 26.753 27.740 0.171 0.000 2.413 276 C HN 0.690 nan 8.230 nan 0.000 0.617 277 Q N 3.434 123.233 119.800 -0.002 0.000 2.417 277 Q HA 0.147 4.487 4.340 -0.001 0.000 0.241 277 Q C 0.107 176.435 176.000 0.547 0.000 1.008 277 Q CA 0.066 55.998 55.803 0.214 0.000 0.901 277 Q CB 0.412 29.213 28.738 0.104 0.000 1.259 277 Q HN 0.811 nan 8.270 nan 0.000 0.489 278 D N 0.977 121.653 120.400 0.461 0.000 2.472 278 D HA -0.059 4.580 4.640 -0.001 0.000 0.248 278 D C 0.298 176.824 176.300 0.377 0.000 1.174 278 D CA 0.335 54.549 54.000 0.357 0.000 0.883 278 D CB 0.656 41.607 40.800 0.251 0.000 1.149 278 D HN 0.312 nan 8.370 nan 0.000 0.488 279 E N 1.373 121.667 120.200 0.157 0.000 2.268 279 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 279 E C 1.899 178.542 176.600 0.071 0.000 0.995 279 E CA 0.792 57.161 56.400 -0.051 0.000 0.836 279 E CB 0.088 29.379 29.700 -0.682 0.000 0.763 279 E HN 0.424 nan 8.360 nan 0.000 0.491 280 S N 0.470 116.222 115.700 0.086 0.000 2.382 280 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 280 S C 1.882 176.512 174.600 0.050 0.000 1.027 280 S CA 0.873 59.119 58.200 0.077 0.000 0.991 280 S CB -0.236 63.007 63.200 0.072 0.000 0.823 280 S HN 0.277 nan 8.310 nan 0.000 0.469 281 I N -0.470 120.109 120.570 0.015 0.000 2.916 281 I HA -0.095 4.075 4.170 -0.001 0.000 0.267 281 I C 0.674 176.593 176.117 -0.330 0.000 1.263 281 I CA 1.146 62.333 61.300 -0.188 0.000 1.471 281 I CB -0.296 37.501 38.000 -0.338 0.000 1.089 281 I HN 0.270 nan 8.210 nan 0.000 0.468 282 Y N 0.828 121.196 120.300 0.114 0.000 2.706 282 Y HA 0.312 4.862 4.550 -0.001 0.000 0.255 282 Y C 0.488 176.442 175.900 0.089 0.000 1.163 282 Y CA -0.828 57.351 58.100 0.131 0.000 1.174 282 Y CB -0.030 38.566 38.460 0.227 0.000 1.200 282 Y HN -0.108 nan 8.280 nan 0.000 0.544 283 K N 0.320 120.816 120.400 0.159 0.000 2.484 283 K HA 0.009 4.329 4.320 -0.001 0.000 0.280 283 K C 1.086 177.760 176.600 0.123 0.000 1.013 283 K CA 0.424 56.789 56.287 0.130 0.000 1.029 283 K CB 0.818 33.377 32.500 0.099 0.000 0.902 283 K HN 0.178 nan 8.250 nan 0.000 0.481 284 T N 1.580 116.211 114.554 0.130 0.000 2.867 284 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 284 T C 0.427 175.145 174.700 0.030 0.000 1.057 284 T CA 1.256 63.402 62.100 0.076 0.000 1.136 284 T CB -0.046 68.856 68.868 0.057 0.000 0.874 284 T HN 0.453 nan 8.240 nan 0.000 0.466 285 E N 1.397 121.648 120.200 0.085 0.000 2.063 285 E HA 0.260 4.610 4.350 -0.001 0.000 0.265 285 E C -2.144 174.494 176.600 0.064 0.000 0.919 285 E CA -2.819 53.621 56.400 0.066 0.000 0.756 285 E CB 1.503 31.273 29.700 0.116 0.000 1.120 285 E HN 0.019 nan 8.360 nan 0.000 0.414 286 P HA 0.018 nan 4.420 nan 0.000 0.224 286 P C 0.969 178.288 177.300 0.031 0.000 1.157 286 P CA 0.282 63.404 63.100 0.036 0.000 0.799 286 P CB 0.452 32.167 31.700 0.025 0.000 0.809 287 R N -0.013 120.504 120.500 0.029 0.000 2.096 287 R HA 0.052 4.392 4.340 -0.001 0.000 0.235 287 R C -0.635 175.681 176.300 0.027 0.000 1.127 287 R CA 0.629 56.743 56.100 0.024 0.000 0.968 287 R CB -2.770 27.542 30.300 0.020 0.000 0.861 287 R HN 0.328 nan 8.270 nan 0.000 0.440 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.120 63.100 0.033 0.000 0.800 288 P CB 0.000 31.724 31.700 0.040 0.000 0.726