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 2ahd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 2.103 122.511 120.400 0.013 0.000 2.130 2 K HA 0.710 5.012 4.320 -0.030 0.000 0.268 2 K C -0.367 176.221 176.600 -0.019 0.000 0.983 2 K CA -0.763 55.536 56.287 0.019 0.000 0.893 2 K CB 1.734 34.253 32.500 0.031 0.000 1.066 2 K HN 0.430 nan 8.250 nan 0.000 0.450 3 I N -1.489 119.063 120.570 -0.030 0.000 2.562 3 I HA 0.544 4.695 4.170 -0.030 0.000 0.301 3 I C -0.062 175.956 176.117 -0.165 0.000 1.003 3 I CA -1.149 60.080 61.300 -0.119 0.000 1.127 3 I CB 1.921 39.835 38.000 -0.144 0.000 1.304 3 I HN 0.724 nan 8.210 nan 0.000 0.446 4 G N 5.503 114.052 108.800 -0.418 0.000 2.367 4 G HA2 0.680 4.622 3.960 -0.030 0.000 0.314 4 G HA3 0.680 4.622 3.960 -0.030 0.000 0.314 4 G C -0.714 173.886 174.900 -0.500 0.000 1.130 4 G CA -0.699 43.963 45.100 -0.731 0.000 0.864 4 G HN 0.622 nan 8.290 nan 0.000 0.486 5 I N 2.099 122.611 120.570 -0.096 0.000 2.474 5 I HA 0.571 4.723 4.170 -0.030 0.000 0.294 5 I C 0.274 176.470 176.117 0.132 0.000 1.005 5 I CA -0.693 60.600 61.300 -0.013 0.000 1.113 5 I CB 2.084 40.086 38.000 0.002 0.000 1.289 5 I HN 0.576 nan 8.210 nan 0.000 0.436 6 M N 3.359 122.949 119.600 -0.017 0.000 2.755 6 M HA 0.832 5.294 4.480 -0.030 0.000 0.273 6 M C -1.076 174.988 176.300 -0.393 0.000 1.278 6 M CA -0.577 54.662 55.300 -0.102 0.000 0.819 6 M CB 2.556 35.176 32.600 0.034 0.000 1.694 6 M HN 0.499 nan 8.290 nan 0.000 0.460 7 S N -0.681 114.704 115.700 -0.525 0.000 2.622 7 S HA 0.302 4.754 4.470 -0.030 0.000 0.275 7 S C -1.998 172.323 174.600 -0.465 0.000 1.112 7 S CA -0.363 57.474 58.200 -0.604 0.000 0.837 7 S CB 1.176 64.165 63.200 -0.350 0.000 1.082 7 S HN 1.008 nan 8.310 nan 0.000 0.456 8 D N 2.012 122.178 120.400 -0.390 0.000 3.091 8 D HA -0.129 4.493 4.640 -0.030 0.000 0.215 8 D C 1.086 177.264 176.300 -0.204 0.000 1.214 8 D CA 1.421 55.220 54.000 -0.335 0.000 0.870 8 D CB -1.343 39.311 40.800 -0.244 0.000 0.874 8 D HN 0.773 nan 8.370 nan 0.000 0.393 9 T N -3.214 111.211 114.554 -0.216 0.000 3.044 9 T HA -0.122 4.210 4.350 -0.030 0.000 0.255 9 T C 0.893 175.684 174.700 0.151 0.000 1.073 9 T CA 0.258 62.359 62.100 0.001 0.000 1.125 9 T CB -0.002 68.939 68.868 0.122 0.000 0.908 9 T HN 0.569 nan 8.240 nan 0.000 0.480 10 H N 2.819 122.002 119.070 0.189 0.000 2.527 10 H HA -0.141 4.397 4.556 -0.031 0.000 0.321 10 H C -0.028 175.477 175.328 0.294 0.000 1.092 10 H CA 0.871 57.073 56.048 0.257 0.000 1.118 10 H CB -2.052 27.938 29.762 0.380 0.000 1.536 10 H HN 0.507 nan 8.280 nan 0.000 0.407 11 D N -2.054 118.504 120.400 0.264 0.000 3.006 11 D HA -0.253 4.369 4.640 -0.030 0.000 0.208 11 D C 0.467 176.989 176.300 0.369 0.000 1.116 11 D CA 1.636 55.812 54.000 0.295 0.000 0.998 11 D CB -1.780 39.226 40.800 0.343 0.000 1.124 11 D HN 0.858 nan 8.370 nan 0.000 0.413 12 H N 0.929 120.131 119.070 0.220 0.000 3.629 12 H HA 0.156 4.696 4.556 -0.027 0.000 0.245 12 H C 1.927 177.306 175.328 0.086 0.000 1.599 12 H CA -0.360 55.762 56.048 0.124 0.000 1.557 12 H CB -0.407 29.316 29.762 -0.064 0.000 1.823 12 H HN 0.150 nan 8.280 nan 0.000 0.614 13 L N 4.559 125.958 121.223 0.295 0.000 2.021 13 L HA -0.210 4.112 4.340 -0.030 0.000 0.215 13 L C -0.541 176.422 176.870 0.156 0.000 1.074 13 L CA 1.261 56.220 54.840 0.198 0.000 0.760 13 L CB -1.431 40.720 42.059 0.153 0.000 0.889 13 L HN 0.564 nan 8.230 nan 0.000 0.433 14 P HA -0.158 nan 4.420 nan 0.000 0.212 14 P C 1.023 178.328 177.300 0.009 0.000 1.178 14 P CA 1.512 64.695 63.100 0.139 0.000 0.915 14 P CB -0.076 31.764 31.700 0.233 0.000 0.788 15 N N -1.008 117.611 118.700 -0.134 0.000 2.289 15 N HA -0.104 4.618 4.740 -0.030 0.000 0.184 15 N C 1.688 177.095 175.510 -0.171 0.000 1.016 15 N CA 0.890 53.755 53.050 -0.309 0.000 0.872 15 N CB -0.856 37.209 38.487 -0.704 0.000 0.973 15 N HN 0.192 nan 8.380 nan 0.000 0.433 16 I N 0.571 121.093 120.570 -0.079 0.000 2.202 16 I HA -0.225 3.927 4.170 -0.030 0.000 0.242 16 I C 2.076 178.137 176.117 -0.093 0.000 1.091 16 I CA 1.010 62.274 61.300 -0.060 0.000 1.368 16 I CB -0.061 37.909 38.000 -0.050 0.000 1.058 16 I HN 0.094 nan 8.210 nan 0.000 0.410 17 R N 0.837 121.291 120.500 -0.076 0.000 2.066 17 R HA -0.129 4.193 4.340 -0.030 0.000 0.232 17 R C 2.293 178.549 176.300 -0.075 0.000 1.131 17 R CA 1.144 57.203 56.100 -0.069 0.000 0.955 17 R CB -0.324 29.953 30.300 -0.039 0.000 0.851 17 R HN 0.282 nan 8.270 nan 0.000 0.432 18 K N 0.665 121.010 120.400 -0.091 0.000 2.020 18 K HA -0.171 4.131 4.320 -0.030 0.000 0.212 18 K C 2.270 178.771 176.600 -0.166 0.000 1.050 18 K CA 1.688 57.906 56.287 -0.115 0.000 0.929 18 K CB -0.284 32.136 32.500 -0.132 0.000 0.714 18 K HN 0.191 nan 8.250 nan 0.000 0.443 19 A N 1.516 124.212 122.820 -0.205 0.000 1.902 19 A HA -0.159 4.143 4.320 -0.030 0.000 0.217 19 A C 2.136 179.534 177.584 -0.309 0.000 1.181 19 A CA 1.348 53.171 52.037 -0.356 0.000 0.623 19 A CB -0.633 18.192 19.000 -0.292 0.000 0.818 19 A HN 0.204 nan 8.150 nan 0.000 0.443 20 I N -0.342 120.190 120.570 -0.064 0.000 2.163 20 I HA -0.305 3.847 4.170 -0.030 0.000 0.243 20 I C 2.559 178.710 176.117 0.056 0.000 1.085 20 I CA 1.765 63.120 61.300 0.093 0.000 1.347 20 I CB -0.627 37.416 38.000 0.072 0.000 1.044 20 I HN 0.468 nan 8.210 nan 0.000 0.408 21 E N 1.095 121.285 120.200 -0.017 0.000 2.033 21 E HA -0.248 4.084 4.350 -0.030 0.000 0.199 21 E C 2.307 178.899 176.600 -0.014 0.000 1.011 21 E CA 1.635 58.029 56.400 -0.010 0.000 0.815 21 E CB -0.249 29.429 29.700 -0.036 0.000 0.755 21 E HN 0.472 nan 8.360 nan 0.000 0.451 22 I N 0.593 121.103 120.570 -0.099 0.000 2.185 22 I HA -0.293 3.859 4.170 -0.030 0.000 0.246 22 I C 2.130 178.255 176.117 0.013 0.000 1.088 22 I CA 1.178 62.408 61.300 -0.116 0.000 1.347 22 I CB -0.323 37.510 38.000 -0.278 0.000 1.041 22 I HN 0.059 nan 8.210 nan 0.000 0.415 23 F N 0.946 120.903 119.950 0.012 0.000 2.604 23 F HA -0.094 4.408 4.527 -0.041 0.000 0.298 23 F C 2.135 177.947 175.800 0.020 0.000 1.131 23 F CA 0.753 58.765 58.000 0.020 0.000 1.457 23 F CB -0.871 38.154 39.000 0.042 0.000 1.095 23 F HN 0.183 nan 8.300 nan 0.000 0.574 24 N N -0.240 118.573 118.700 0.189 0.000 2.436 24 N HA -0.063 4.659 4.740 -0.030 0.000 0.178 24 N C 0.903 176.458 175.510 0.076 0.000 1.026 24 N CA 0.743 53.861 53.050 0.115 0.000 0.880 24 N CB -0.400 38.139 38.487 0.087 0.000 1.061 24 N HN 0.058 nan 8.380 nan 0.000 0.434 25 D N 1.459 121.894 120.400 0.058 0.000 2.368 25 D HA 0.021 4.643 4.640 -0.030 0.000 0.250 25 D C -0.202 176.123 176.300 0.041 0.000 1.142 25 D CA 0.835 54.856 54.000 0.035 0.000 0.925 25 D CB -0.027 40.781 40.800 0.014 0.000 0.896 25 D HN 0.369 nan 8.370 nan 0.000 0.525 26 E N -0.564 119.675 120.200 0.065 0.000 2.366 26 E HA 0.086 4.418 4.350 -0.030 0.000 0.278 26 E C 0.575 177.212 176.600 0.062 0.000 0.923 26 E CA -0.700 55.738 56.400 0.063 0.000 0.761 26 E CB 1.744 31.495 29.700 0.085 0.000 1.231 26 E HN -0.228 nan 8.360 nan 0.000 0.443 27 N N 0.888 119.613 118.700 0.042 0.000 2.048 27 N HA -0.205 4.516 4.740 -0.030 0.000 0.197 27 N C 0.339 175.863 175.510 0.024 0.000 1.048 27 N CA 2.222 55.289 53.050 0.028 0.000 0.887 27 N CB -0.207 38.291 38.487 0.019 0.000 1.081 27 N HN 0.375 nan 8.380 nan 0.000 0.512 28 V N 1.672 121.592 119.914 0.009 0.000 5.384 28 V HA -0.232 3.870 4.120 -0.030 0.000 0.326 28 V C 1.448 177.510 176.094 -0.054 0.000 0.689 28 V CA 1.290 63.566 62.300 -0.041 0.000 1.241 28 V CB -1.459 30.337 31.823 -0.045 0.000 1.471 28 V HN 0.632 nan 8.190 nan 0.000 0.451 29 E N 2.422 122.588 120.200 -0.057 0.000 2.051 29 E HA -0.073 4.259 4.350 -0.030 0.000 0.192 29 E C 0.977 177.528 176.600 -0.082 0.000 0.991 29 E CA 1.366 57.734 56.400 -0.054 0.000 0.799 29 E CB 0.015 29.686 29.700 -0.049 0.000 0.748 29 E HN 1.020 nan 8.360 nan 0.000 0.449 30 T N -1.768 112.709 114.554 -0.128 0.000 2.865 30 T HA 0.586 4.918 4.350 -0.030 0.000 0.294 30 T C -0.921 173.631 174.700 -0.246 0.000 1.119 30 T CA -1.013 60.991 62.100 -0.160 0.000 1.007 30 T CB 2.256 71.027 68.868 -0.161 0.000 1.225 30 T HN -0.035 nan 8.240 nan 0.000 0.515 31 V N 1.841 121.601 119.914 -0.256 0.000 2.638 31 V HA 0.524 4.626 4.120 -0.030 0.000 0.306 31 V C -0.461 175.482 176.094 -0.252 0.000 1.052 31 V CA -0.905 61.184 62.300 -0.352 0.000 0.885 31 V CB 1.661 33.265 31.823 -0.366 0.000 0.999 31 V HN 0.875 nan 8.190 nan 0.000 0.424 32 I N 4.597 125.022 120.570 -0.242 0.000 2.359 32 I HA 0.457 4.609 4.170 -0.030 0.000 0.294 32 I C -0.546 175.502 176.117 -0.115 0.000 0.987 32 I CA -0.449 60.749 61.300 -0.170 0.000 1.225 32 I CB 1.156 39.058 38.000 -0.163 0.000 1.366 32 I HN 0.625 nan 8.210 nan 0.000 0.466 33 H N 6.413 125.348 119.070 -0.225 0.000 2.906 33 H HA 0.268 4.807 4.556 -0.029 0.000 0.324 33 H C -0.106 175.040 175.328 -0.304 0.000 0.973 33 H CA -0.869 55.010 56.048 -0.282 0.000 1.321 33 H CB 1.696 31.223 29.762 -0.392 0.000 1.535 33 H HN 0.866 nan 8.280 nan 0.000 0.518 34 C N 2.225 121.447 119.300 -0.131 0.000 2.926 34 C HA 0.516 4.958 4.460 -0.030 0.000 0.272 34 C C 1.621 176.611 174.990 0.001 0.000 1.249 34 C CA 0.086 59.062 59.018 -0.070 0.000 1.691 34 C CB -0.636 27.054 27.740 -0.084 0.000 1.983 34 C HN 0.662 nan 8.230 nan 0.000 0.615 35 G N 0.629 109.376 108.800 -0.089 0.000 2.630 35 G HA2 0.419 4.361 3.960 -0.030 0.000 0.223 35 G HA3 0.419 4.361 3.960 -0.030 0.000 0.223 35 G C -1.064 173.643 174.900 -0.322 0.000 1.434 35 G CA -0.258 44.803 45.100 -0.066 0.000 1.057 35 G HN 0.372 nan 8.290 nan 0.000 0.570 36 D N 0.579 120.760 120.400 -0.365 0.000 2.347 36 D HA 0.241 4.863 4.640 -0.030 0.000 0.235 36 D C 0.470 176.619 176.300 -0.252 0.000 1.149 36 D CA -0.173 53.637 54.000 -0.316 0.000 0.850 36 D CB 1.376 41.990 40.800 -0.310 0.000 1.061 36 D HN 0.126 nan 8.370 nan 0.000 0.487 37 F N 1.311 121.193 119.950 -0.112 0.000 2.163 37 F HA -0.135 4.375 4.527 -0.029 0.000 0.297 37 F C 2.274 177.996 175.800 -0.130 0.000 1.094 37 F CA 0.085 58.041 58.000 -0.073 0.000 1.290 37 F CB -0.429 38.475 39.000 -0.159 0.000 1.017 37 F HN 0.262 nan 8.300 nan 0.000 0.483 38 V N -1.936 118.072 119.914 0.156 0.000 0.553 38 V HA -0.327 3.775 4.120 -0.030 0.000 0.092 38 V C 0.544 176.580 176.094 -0.097 0.000 2.050 38 V CA 1.313 63.625 62.300 0.021 0.000 3.489 38 V CB -1.509 30.336 31.823 0.036 0.000 0.781 38 V HN 0.301 nan 8.190 nan 0.000 0.813 39 S N 0.308 115.855 115.700 -0.254 0.000 2.578 39 S HA 0.592 5.043 4.470 -0.030 0.000 0.283 39 S C 0.609 174.860 174.600 -0.583 0.000 1.195 39 S CA -0.036 57.875 58.200 -0.483 0.000 1.050 39 S CB 1.814 64.507 63.200 -0.845 0.000 1.012 39 S HN 0.459 nan 8.310 nan 0.000 0.511 40 L N 1.595 122.523 121.223 -0.491 0.000 2.013 40 L HA -0.181 4.141 4.340 -0.030 0.000 0.212 40 L C 2.189 178.891 176.870 -0.279 0.000 1.073 40 L CA 1.733 56.246 54.840 -0.545 0.000 0.753 40 L CB -0.502 41.100 42.059 -0.762 0.000 0.890 40 L HN 0.887 nan 8.230 nan 0.000 0.432 41 F N -1.899 118.060 119.950 0.016 0.000 2.346 41 F HA -0.130 4.378 4.527 -0.031 0.000 0.301 41 F C 1.962 177.841 175.800 0.132 0.000 1.070 41 F CA 0.687 58.776 58.000 0.149 0.000 1.407 41 F CB -1.675 37.392 39.000 0.111 0.000 1.072 41 F HN -0.204 nan 8.300 nan 0.000 0.543 42 V N 1.249 121.069 119.914 -0.156 0.000 2.427 42 V HA -0.258 3.844 4.120 -0.030 0.000 0.248 42 V C 2.649 178.830 176.094 0.145 0.000 1.051 42 V CA 1.261 63.573 62.300 0.019 0.000 1.048 42 V CB -0.602 31.218 31.823 -0.005 0.000 0.666 42 V HN 0.354 nan 8.190 nan 0.000 0.456 43 I N -0.002 120.673 120.570 0.175 0.000 2.264 43 I HA -0.169 3.983 4.170 -0.030 0.000 0.248 43 I C 2.328 178.632 176.117 0.313 0.000 1.111 43 I CA 1.443 62.930 61.300 0.312 0.000 1.382 43 I CB -1.188 36.953 38.000 0.234 0.000 1.060 43 I HN 0.320 nan 8.210 nan 0.000 0.418 44 K N 0.841 121.413 120.400 0.287 0.000 2.442 44 K HA -0.120 4.182 4.320 -0.030 0.000 0.198 44 K C 1.768 178.426 176.600 0.098 0.000 1.044 44 K CA 0.614 57.013 56.287 0.186 0.000 0.948 44 K CB -0.120 32.490 32.500 0.183 0.000 0.762 44 K HN 0.414 nan 8.250 nan 0.000 0.472 45 E N -0.280 119.935 120.200 0.025 0.000 2.158 45 E HA -0.032 4.300 4.350 -0.030 0.000 0.191 45 E C 1.704 178.204 176.600 -0.167 0.000 0.982 45 E CA 0.589 56.915 56.400 -0.124 0.000 0.823 45 E CB -0.141 29.393 29.700 -0.276 0.000 0.766 45 E HN 0.248 nan 8.360 nan 0.000 0.468 46 F N 1.962 121.977 119.950 0.108 0.000 2.502 46 F HA -0.058 4.449 4.527 -0.033 0.000 0.298 46 F C 1.578 177.419 175.800 0.068 0.000 1.111 46 F CA 0.655 58.713 58.000 0.096 0.000 1.445 46 F CB -0.290 38.769 39.000 0.099 0.000 1.081 46 F HN 0.031 nan 8.300 nan 0.000 0.558 47 E N 0.125 120.438 120.200 0.189 0.000 2.773 47 E HA -0.039 4.293 4.350 -0.030 0.000 0.302 47 E C 0.300 176.950 176.600 0.083 0.000 1.574 47 E CA 0.165 56.635 56.400 0.117 0.000 1.775 47 E CB -0.737 29.006 29.700 0.072 0.000 1.413 47 E HN 0.248 nan 8.360 nan 0.000 0.471 48 N N 0.940 119.702 118.700 0.104 0.000 2.066 48 N HA 0.037 4.759 4.740 -0.030 0.000 0.223 48 N C -1.439 174.131 175.510 0.099 0.000 1.403 48 N CA -0.181 52.913 53.050 0.073 0.000 0.766 48 N CB 0.668 39.179 38.487 0.040 0.000 1.207 48 N HN 0.363 nan 8.380 nan 0.000 0.545 49 L N 1.541 122.854 121.223 0.149 0.000 2.313 49 L HA 0.557 4.879 4.340 -0.030 0.000 0.283 49 L C 1.002 177.943 176.870 0.118 0.000 1.013 49 L CA -0.223 54.722 54.840 0.175 0.000 0.816 49 L CB 1.139 43.376 42.059 0.297 0.000 1.236 49 L HN -0.116 nan 8.230 nan 0.000 0.419 50 N N 3.123 121.880 118.700 0.095 0.000 2.039 50 N HA -0.062 4.660 4.740 -0.030 0.000 0.193 50 N C 0.618 176.152 175.510 0.039 0.000 1.044 50 N CA 1.330 54.415 53.050 0.059 0.000 0.847 50 N CB -0.567 37.951 38.487 0.050 0.000 1.030 50 N HN 0.783 nan 8.380 nan 0.000 0.422 51 A N 2.074 124.912 122.820 0.030 0.000 2.475 51 A HA 0.089 4.391 4.320 -0.030 0.000 0.239 51 A C 0.765 178.336 177.584 -0.021 0.000 1.087 51 A CA -0.227 51.801 52.037 -0.015 0.000 0.779 51 A CB -0.086 18.877 19.000 -0.062 0.000 1.036 51 A HN 0.541 nan 8.150 nan 0.000 0.506 52 N N -0.421 118.247 118.700 -0.053 0.000 2.447 52 N HA 0.528 5.250 4.740 -0.030 0.000 0.271 52 N C -0.861 174.590 175.510 -0.099 0.000 1.226 52 N CA -0.309 52.705 53.050 -0.059 0.000 0.980 52 N CB 0.957 39.408 38.487 -0.059 0.000 1.206 52 N HN 0.510 nan 8.380 nan 0.000 0.558 53 I N -0.200 120.305 120.570 -0.108 0.000 2.569 53 I HA 0.340 4.491 4.170 -0.030 0.000 0.296 53 I C -0.886 175.146 176.117 -0.141 0.000 1.028 53 I CA -1.009 60.202 61.300 -0.148 0.000 1.082 53 I CB 1.693 39.575 38.000 -0.195 0.000 1.264 53 I HN 0.350 nan 8.210 nan 0.000 0.429 54 I N 5.337 125.815 120.570 -0.153 0.000 2.466 54 I HA 0.552 4.704 4.170 -0.030 0.000 0.279 54 I C 0.077 176.111 176.117 -0.139 0.000 1.033 54 I CA -0.084 61.129 61.300 -0.145 0.000 1.123 54 I CB 1.453 39.357 38.000 -0.160 0.000 1.237 54 I HN 0.562 nan 8.210 nan 0.000 0.460 55 A N 3.612 126.349 122.820 -0.139 0.000 2.322 55 A HA 0.979 5.281 4.320 -0.030 0.000 0.327 55 A C -0.256 177.212 177.584 -0.192 0.000 1.134 55 A CA -0.499 51.471 52.037 -0.111 0.000 0.831 55 A CB 1.309 20.324 19.000 0.024 0.000 1.288 55 A HN 0.462 nan 8.150 nan 0.000 0.472 56 T N 0.514 114.961 114.554 -0.177 0.000 2.900 56 T HA 0.525 4.857 4.350 -0.030 0.000 0.295 56 T C -1.302 173.274 174.700 -0.206 0.000 1.044 56 T CA -0.013 61.943 62.100 -0.241 0.000 0.995 56 T CB 0.548 69.311 68.868 -0.175 0.000 1.072 56 T HN 0.351 nan 8.240 nan 0.000 0.473 57 Y N 1.358 121.620 120.300 -0.063 0.000 2.511 57 Y HA 0.460 4.993 4.550 -0.029 0.000 0.332 57 Y C 1.229 176.985 175.900 -0.240 0.000 1.177 57 Y CA -0.019 58.035 58.100 -0.076 0.000 1.422 57 Y CB 0.305 38.741 38.460 -0.041 0.000 1.271 57 Y HN 0.768 nan 8.280 nan 0.000 0.550 58 G N 1.753 110.412 108.800 -0.235 0.000 2.511 58 G HA2 0.125 4.067 3.960 -0.030 0.000 0.316 58 G HA3 0.125 4.067 3.960 -0.030 0.000 0.316 58 G C 0.542 175.206 174.900 -0.394 0.000 1.210 58 G CA -0.881 43.666 45.100 -0.921 0.000 0.969 58 G HN 0.722 nan 8.290 nan 0.000 0.492 59 N N -0.220 118.251 118.700 -0.381 0.000 2.494 59 N HA -0.084 4.638 4.740 -0.030 0.000 0.182 59 N C 0.726 176.279 175.510 0.071 0.000 1.076 59 N CA 0.432 53.586 53.050 0.174 0.000 0.908 59 N CB 0.123 38.816 38.487 0.343 0.000 0.967 59 N HN 0.411 nan 8.380 nan 0.000 0.449 60 N N 0.705 119.409 118.700 0.007 0.000 2.254 60 N HA 0.001 4.723 4.740 -0.030 0.000 0.190 60 N C -0.731 174.789 175.510 0.017 0.000 1.107 60 N CA 0.025 53.106 53.050 0.052 0.000 0.869 60 N CB 0.345 38.910 38.487 0.130 0.000 0.983 60 N HN 0.182 nan 8.380 nan 0.000 0.487 61 D N 0.939 121.335 120.400 -0.008 0.000 2.357 61 D HA 0.056 4.678 4.640 -0.030 0.000 0.265 61 D C 1.391 177.663 176.300 -0.047 0.000 1.334 61 D CA 0.098 54.102 54.000 0.006 0.000 0.984 61 D CB 0.731 41.593 40.800 0.104 0.000 1.077 61 D HN 0.219 nan 8.370 nan 0.000 0.514 62 G N 2.379 111.144 108.800 -0.059 0.000 2.408 62 G HA2 -0.184 3.758 3.960 -0.030 0.000 0.217 62 G HA3 -0.184 3.758 3.960 -0.030 0.000 0.217 62 G C 0.711 175.537 174.900 -0.123 0.000 1.150 62 G CA 0.102 45.155 45.100 -0.078 0.000 0.776 62 G HN 0.364 nan 8.290 nan 0.000 0.542 63 E N 0.710 120.817 120.200 -0.155 0.000 2.282 63 E HA 0.209 4.541 4.350 -0.030 0.000 0.247 63 E C 0.989 177.463 176.600 -0.210 0.000 1.113 63 E CA -0.347 55.937 56.400 -0.193 0.000 1.095 63 E CB 0.610 30.163 29.700 -0.245 0.000 1.328 63 E HN 0.398 nan 8.360 nan 0.000 0.463 64 R N -0.073 120.270 120.500 -0.261 0.000 2.096 64 R HA -0.138 4.184 4.340 -0.030 0.000 0.235 64 R C 2.267 178.467 176.300 -0.167 0.000 1.127 64 R CA 1.064 56.932 56.100 -0.388 0.000 0.968 64 R CB -0.495 29.288 30.300 -0.862 0.000 0.861 64 R HN 0.354 nan 8.270 nan 0.000 0.440 65 C N 1.675 120.882 119.300 -0.157 0.000 2.504 65 C HA -0.126 4.316 4.460 -0.030 0.000 0.285 65 C C 2.212 177.164 174.990 -0.064 0.000 1.225 65 C CA 1.131 60.100 59.018 -0.081 0.000 1.755 65 C CB -0.547 27.147 27.740 -0.075 0.000 2.065 65 C HN 0.441 nan 8.230 nan 0.000 0.452 66 K N 0.060 120.381 120.400 -0.132 0.000 2.283 66 K HA -0.104 4.198 4.320 -0.030 0.000 0.202 66 K C 1.705 178.102 176.600 -0.339 0.000 1.048 66 K CA 0.760 56.930 56.287 -0.196 0.000 0.948 66 K CB -0.325 31.966 32.500 -0.348 0.000 0.742 66 K HN 0.361 nan 8.250 nan 0.000 0.458 67 L N 2.016 123.060 121.223 -0.298 0.000 2.017 67 L HA -0.153 4.169 4.340 -0.030 0.000 0.208 67 L C 2.336 179.120 176.870 -0.143 0.000 1.073 67 L CA 1.772 56.429 54.840 -0.305 0.000 0.745 67 L CB -0.407 41.512 42.059 -0.233 0.000 0.894 67 L HN 0.058 nan 8.230 nan 0.000 0.432 68 K N -0.609 119.778 120.400 -0.022 0.000 2.097 68 K HA -0.166 4.136 4.320 -0.030 0.000 0.205 68 K C 1.845 178.474 176.600 0.048 0.000 1.050 68 K CA 1.338 57.630 56.287 0.009 0.000 0.938 68 K CB 0.052 32.597 32.500 0.076 0.000 0.718 68 K HN 0.446 nan 8.250 nan 0.000 0.442 69 E N -0.323 119.937 120.200 0.099 0.000 2.031 69 E HA -0.213 4.119 4.350 -0.030 0.000 0.193 69 E C 1.855 178.606 176.600 0.251 0.000 0.994 69 E CA 1.463 57.967 56.400 0.173 0.000 0.800 69 E CB -0.261 29.583 29.700 0.239 0.000 0.752 69 E HN 0.401 nan 8.360 nan 0.000 0.447 70 W N 1.190 122.459 121.300 -0.051 0.000 2.350 70 W HA -0.078 4.563 4.660 -0.031 0.000 0.289 70 W C 2.117 178.601 176.519 -0.058 0.000 1.215 70 W CA 0.554 57.870 57.345 -0.049 0.000 1.236 70 W CB -0.793 28.632 29.460 -0.058 0.000 1.130 70 W HN 0.068 nan 8.180 nan 0.000 0.541 71 L N 0.048 121.352 121.223 0.136 0.000 2.093 71 L HA -0.203 4.119 4.340 -0.030 0.000 0.208 71 L C 2.547 179.427 176.870 0.017 0.000 1.085 71 L CA 1.097 55.949 54.840 0.020 0.000 0.755 71 L CB -0.540 41.465 42.059 -0.091 0.000 0.904 71 L HN -0.194 nan 8.230 nan 0.000 0.435 72 K N -0.088 120.329 120.400 0.028 0.000 2.097 72 K HA -0.153 4.149 4.320 -0.030 0.000 0.205 72 K C 1.633 178.241 176.600 0.013 0.000 1.050 72 K CA 1.317 57.613 56.287 0.015 0.000 0.938 72 K CB -0.441 32.072 32.500 0.021 0.000 0.718 72 K HN 0.269 nan 8.250 nan 0.000 0.442 73 D N 0.958 121.369 120.400 0.019 0.000 2.123 73 D HA -0.134 4.488 4.640 -0.030 0.000 0.196 73 D C 1.748 178.043 176.300 -0.008 0.000 0.992 73 D CA 0.759 54.751 54.000 -0.014 0.000 0.833 73 D CB -0.048 40.715 40.800 -0.061 0.000 0.954 73 D HN 0.054 nan 8.370 nan 0.000 0.455 74 I N -0.146 120.434 120.570 0.016 0.000 2.394 74 I HA -0.049 4.103 4.170 -0.030 0.000 0.251 74 I C 0.685 176.812 176.117 0.017 0.000 1.136 74 I CA 0.985 62.302 61.300 0.029 0.000 1.425 74 I CB -1.012 37.028 38.000 0.067 0.000 1.079 74 I HN 0.062 nan 8.210 nan 0.000 0.425 75 N N 0.121 118.825 118.700 0.007 0.000 3.126 75 N HA -0.038 4.684 4.740 -0.030 0.000 0.233 75 N C 0.572 176.077 175.510 -0.007 0.000 1.069 75 N CA -0.005 53.045 53.050 -0.001 0.000 1.071 75 N CB 1.132 39.617 38.487 -0.003 0.000 1.683 75 N HN 0.185 nan 8.380 nan 0.000 0.586 76 E N 1.997 122.193 120.200 -0.007 0.000 2.085 76 E HA -0.205 4.127 4.350 -0.030 0.000 0.194 76 E C 0.565 177.157 176.600 -0.014 0.000 0.994 76 E CA 1.405 57.800 56.400 -0.008 0.000 0.801 76 E CB -0.034 29.663 29.700 -0.006 0.000 0.743 76 E HN 0.692 nan 8.360 nan 0.000 0.453 77 E N 1.351 121.541 120.200 -0.018 0.000 2.070 77 E HA -0.129 4.202 4.350 -0.030 0.000 0.197 77 E C 0.372 176.949 176.600 -0.038 0.000 1.004 77 E CA 0.610 56.995 56.400 -0.026 0.000 0.805 77 E CB -0.319 29.364 29.700 -0.028 0.000 0.744 77 E HN 0.257 nan 8.360 nan 0.000 0.451 78 N N 1.403 120.077 118.700 -0.044 0.000 2.167 78 N HA -0.064 4.658 4.740 -0.030 0.000 0.258 78 N C -0.002 175.468 175.510 -0.067 0.000 1.241 78 N CA 1.004 54.015 53.050 -0.065 0.000 0.829 78 N CB 0.204 38.652 38.487 -0.065 0.000 1.072 78 N HN 0.218 nan 8.380 nan 0.000 0.466 79 I N -1.823 118.693 120.570 -0.091 0.000 2.752 79 I HA 0.603 4.755 4.170 -0.030 0.000 0.295 79 I C -0.987 175.045 176.117 -0.141 0.000 1.219 79 I CA -0.993 60.252 61.300 -0.091 0.000 1.030 79 I CB 2.212 40.172 38.000 -0.065 0.000 1.259 79 I HN 0.350 nan 8.210 nan 0.000 0.423 80 I N 3.778 124.244 120.570 -0.173 0.000 2.607 80 I HA 0.622 4.774 4.170 -0.030 0.000 0.290 80 I C -2.045 173.871 176.117 -0.335 0.000 1.129 80 I CA 0.136 61.236 61.300 -0.334 0.000 1.042 80 I CB 1.894 39.596 38.000 -0.498 0.000 1.242 80 I HN 0.829 nan 8.210 nan 0.000 0.421 81 D N 4.307 124.494 120.400 -0.355 0.000 2.653 81 D HA 0.173 4.795 4.640 -0.030 0.000 0.258 81 D C 0.015 176.270 176.300 -0.075 0.000 1.252 81 D CA -0.306 53.643 54.000 -0.086 0.000 0.777 81 D CB 2.017 42.841 40.800 0.039 0.000 1.339 81 D HN 0.516 nan 8.370 nan 0.000 0.422 82 D N 0.029 120.496 120.400 0.112 0.000 2.123 82 D HA -0.064 4.558 4.640 -0.030 0.000 0.196 82 D C 0.290 176.222 176.300 -0.613 0.000 0.992 82 D CA 1.422 55.320 54.000 -0.171 0.000 0.833 82 D CB 0.184 40.879 40.800 -0.176 0.000 0.954 82 D HN 0.226 nan 8.370 nan 0.000 0.455 83 F N -0.690 119.291 119.950 0.053 0.000 2.603 83 F HA 0.478 4.987 4.527 -0.031 0.000 0.317 83 F C 0.023 175.787 175.800 -0.060 0.000 1.066 83 F CA -1.044 56.926 58.000 -0.050 0.000 0.941 83 F CB 2.044 41.101 39.000 0.095 0.000 1.291 83 F HN -0.320 nan 8.300 nan 0.000 0.472 84 I N 1.706 122.286 120.570 0.017 0.000 2.563 84 I HA 0.154 4.306 4.170 -0.030 0.000 0.285 84 I C -0.867 175.316 176.117 0.110 0.000 1.123 84 I CA -0.217 61.108 61.300 0.041 0.000 1.059 84 I CB 1.570 39.540 38.000 -0.050 0.000 1.229 84 I HN 0.520 nan 8.210 nan 0.000 0.442 85 S N 6.357 122.207 115.700 0.250 0.000 2.429 85 S HA 0.868 5.320 4.470 -0.030 0.000 0.302 85 S C -0.295 174.471 174.600 0.276 0.000 1.115 85 S CA -0.321 58.104 58.200 0.375 0.000 1.095 85 S CB 0.727 64.211 63.200 0.473 0.000 0.987 85 S HN 0.517 nan 8.310 nan 0.000 0.474 86 V N 2.031 122.129 119.914 0.306 0.000 3.096 86 V HA 0.804 4.906 4.120 -0.030 0.000 0.310 86 V C -1.245 175.029 176.094 0.300 0.000 1.438 86 V CA -0.927 61.503 62.300 0.217 0.000 1.042 86 V CB 1.492 33.364 31.823 0.082 0.000 1.069 86 V HN 0.840 nan 8.190 nan 0.000 0.470 87 E N -0.233 120.094 120.200 0.210 0.000 2.366 87 E HA 0.779 5.111 4.350 -0.030 0.000 0.278 87 E C -2.230 174.468 176.600 0.163 0.000 0.923 87 E CA -0.755 55.805 56.400 0.267 0.000 0.761 87 E CB 2.517 32.325 29.700 0.181 0.000 1.231 87 E HN 0.760 nan 8.360 nan 0.000 0.443 88 I N 2.498 123.215 120.570 0.245 0.000 2.722 88 I HA 0.203 4.355 4.170 -0.030 0.000 0.292 88 I C -0.663 175.573 176.117 0.198 0.000 1.267 88 I CA -0.415 60.961 61.300 0.127 0.000 1.036 88 I CB 2.173 40.144 38.000 -0.047 0.000 1.281 88 I HN 0.703 nan 8.210 nan 0.000 0.423 89 D N 4.379 124.847 120.400 0.114 0.000 2.708 89 D HA -0.214 4.408 4.640 -0.030 0.000 0.236 89 D C -0.044 176.321 176.300 0.108 0.000 1.146 89 D CA 1.383 55.445 54.000 0.104 0.000 0.662 89 D CB -0.294 40.575 40.800 0.115 0.000 1.059 89 D HN 0.915 nan 8.370 nan 0.000 0.428 90 D N -2.116 118.344 120.400 0.101 0.000 2.837 90 D HA -0.231 4.391 4.640 -0.030 0.000 0.195 90 D C 0.596 176.953 176.300 0.095 0.000 1.033 90 D CA 0.921 54.971 54.000 0.082 0.000 1.021 90 D CB -0.878 39.955 40.800 0.055 0.000 1.101 90 D HN 0.437 nan 8.370 nan 0.000 0.431 91 L N 0.426 121.738 121.223 0.148 0.000 2.350 91 L HA 0.298 4.620 4.340 -0.030 0.000 0.275 91 L C 0.726 177.704 176.870 0.180 0.000 1.099 91 L CA -0.307 54.594 54.840 0.101 0.000 0.808 91 L CB 0.828 42.913 42.059 0.043 0.000 1.149 91 L HN -0.291 nan 8.230 nan 0.000 0.442 92 K N 2.503 122.946 120.400 0.070 0.000 2.248 92 K HA 0.477 4.779 4.320 -0.030 0.000 0.281 92 K C -1.061 175.670 176.600 0.218 0.000 1.054 92 K CA 0.118 56.533 56.287 0.214 0.000 0.903 92 K CB 0.456 33.030 32.500 0.124 0.000 1.077 92 K HN 0.123 nan 8.250 nan 0.000 0.474 93 F N 2.752 122.882 119.950 0.300 0.000 2.507 93 F HA 0.547 5.053 4.527 -0.036 0.000 0.327 93 F C -0.471 175.396 175.800 0.111 0.000 1.068 93 F CA -0.872 57.243 58.000 0.192 0.000 0.965 93 F CB 1.155 40.207 39.000 0.086 0.000 1.192 93 F HN 0.296 nan 8.300 nan 0.000 0.476 94 F N 3.852 123.742 119.950 -0.102 0.000 2.617 94 F HA 0.646 5.154 4.527 -0.031 0.000 0.325 94 F C -1.502 174.250 175.800 -0.080 0.000 1.179 94 F CA -1.177 56.592 58.000 -0.385 0.000 0.965 94 F CB 0.795 39.197 39.000 -0.997 0.000 1.232 94 F HN 0.256 nan 8.300 nan 0.000 0.461 95 I N 4.710 124.940 120.570 -0.566 0.000 2.530 95 I HA 0.689 4.841 4.170 -0.030 0.000 0.297 95 I C -0.312 175.472 176.117 -0.556 0.000 1.011 95 I CA -0.747 60.310 61.300 -0.406 0.000 1.107 95 I CB 2.306 40.189 38.000 -0.195 0.000 1.285 95 I HN 0.619 nan 8.210 nan 0.000 0.436 96 T N 2.449 116.817 114.554 -0.309 0.000 3.128 96 T HA 0.190 4.522 4.350 -0.030 0.000 0.363 96 T C -1.353 173.331 174.700 -0.027 0.000 1.610 96 T CA -0.648 61.324 62.100 -0.213 0.000 1.126 96 T CB 0.731 69.495 68.868 -0.175 0.000 1.416 96 T HN 0.691 nan 8.240 nan 0.000 0.480 97 H N 2.539 121.523 119.070 -0.144 0.000 2.803 97 H HA 0.470 5.008 4.556 -0.031 0.000 0.330 97 H C 1.526 176.822 175.328 -0.054 0.000 1.057 97 H CA 1.606 57.561 56.048 -0.155 0.000 1.458 97 H CB 0.752 30.301 29.762 -0.356 0.000 1.470 97 H HN 0.885 nan 8.280 nan 0.000 0.560 98 G N 3.622 112.288 108.800 -0.224 0.000 2.900 98 G HA2 -0.460 3.482 3.960 -0.030 0.000 0.250 98 G HA3 -0.460 3.482 3.960 -0.030 0.000 0.250 98 G C 0.789 175.684 174.900 -0.008 0.000 1.141 98 G CA 1.858 46.998 45.100 0.067 0.000 0.756 98 G HN 1.063 nan 8.290 nan 0.000 0.767 99 H N -1.327 117.447 119.070 -0.493 0.000 1.452 99 H HA -0.234 4.305 4.556 -0.029 0.000 0.090 99 H C 0.466 175.624 175.328 -0.282 0.000 0.670 99 H CA 1.047 56.770 56.048 -0.541 0.000 1.901 99 H CB -1.334 28.076 29.762 -0.585 0.000 2.257 99 H HN 0.630 nan 8.280 nan 0.000 0.961 100 H N 2.710 121.892 119.070 0.187 0.000 3.289 100 H HA -0.058 4.479 4.556 -0.031 0.000 0.248 100 H C 1.248 176.659 175.328 0.138 0.000 1.175 100 H CA 0.638 56.772 56.048 0.144 0.000 1.496 100 H CB 0.926 30.819 29.762 0.219 0.000 1.571 100 H HN 0.399 nan 8.280 nan 0.000 0.495 101 Q N 3.636 123.541 119.800 0.174 0.000 1.998 101 Q HA -0.236 4.086 4.340 -0.030 0.000 0.209 101 Q C 2.019 178.080 176.000 0.102 0.000 1.002 101 Q CA 2.766 58.635 55.803 0.110 0.000 0.858 101 Q CB -0.267 28.522 28.738 0.085 0.000 0.932 101 Q HN 0.698 nan 8.270 nan 0.000 0.416 102 S N -0.601 115.162 115.700 0.104 0.000 2.378 102 S HA -0.237 4.214 4.470 -0.030 0.000 0.229 102 S C 2.058 176.704 174.600 0.077 0.000 1.052 102 S CA 1.926 60.170 58.200 0.073 0.000 1.084 102 S CB -1.329 61.908 63.200 0.062 0.000 0.950 102 S HN 0.270 nan 8.310 nan 0.000 0.440 103 V N 1.990 121.984 119.914 0.133 0.000 2.392 103 V HA -0.130 3.971 4.120 -0.030 0.000 0.249 103 V C 2.432 178.632 176.094 0.178 0.000 1.059 103 V CA 1.826 64.205 62.300 0.131 0.000 1.051 103 V CB -0.986 30.973 31.823 0.225 0.000 0.658 103 V HN 0.403 nan 8.190 nan 0.000 0.455 104 L N 0.116 121.464 121.223 0.209 0.000 2.044 104 L HA -0.086 4.236 4.340 -0.030 0.000 0.205 104 L C 2.397 179.290 176.870 0.038 0.000 1.075 104 L CA 2.036 56.967 54.840 0.153 0.000 0.747 104 L CB -0.643 41.419 42.059 0.006 0.000 0.903 104 L HN 0.272 nan 8.230 nan 0.000 0.435 105 E N -0.446 119.760 120.200 0.011 0.000 2.049 105 E HA -0.325 4.007 4.350 -0.030 0.000 0.198 105 E C 2.307 178.902 176.600 -0.010 0.000 1.007 105 E CA 2.391 58.785 56.400 -0.010 0.000 0.809 105 E CB -0.431 29.269 29.700 -0.000 0.000 0.749 105 E HN 0.518 nan 8.360 nan 0.000 0.450 106 M N -0.483 119.110 119.600 -0.011 0.000 2.108 106 M HA -0.221 4.241 4.480 -0.030 0.000 0.261 106 M C 2.097 178.364 176.300 -0.056 0.000 1.066 106 M CA 2.080 57.358 55.300 -0.036 0.000 1.107 106 M CB -0.160 32.410 32.600 -0.051 0.000 1.356 106 M HN 0.199 nan 8.290 nan 0.000 0.406 107 A N 0.946 123.711 122.820 -0.091 0.000 1.865 107 A HA -0.189 4.113 4.320 -0.030 0.000 0.217 107 A C 1.997 179.587 177.584 0.010 0.000 1.191 107 A CA 2.050 53.996 52.037 -0.151 0.000 0.623 107 A CB -1.093 17.698 19.000 -0.348 0.000 0.826 107 A HN 0.638 nan 8.150 nan 0.000 0.444 108 I N -0.683 119.901 120.570 0.023 0.000 2.099 108 I HA -0.268 3.884 4.170 -0.030 0.000 0.239 108 I C 2.548 178.676 176.117 0.019 0.000 1.066 108 I CA 2.050 63.372 61.300 0.036 0.000 1.324 108 I CB -0.296 37.712 38.000 0.013 0.000 1.037 108 I HN 0.368 nan 8.210 nan 0.000 0.401 109 K N 0.920 121.320 120.400 -0.000 0.000 2.442 109 K HA -0.135 4.167 4.320 -0.030 0.000 0.198 109 K C 2.145 178.736 176.600 -0.015 0.000 1.042 109 K CA 1.312 57.594 56.287 -0.009 0.000 0.958 109 K CB 0.016 32.508 32.500 -0.014 0.000 0.766 109 K HN 0.386 nan 8.250 nan 0.000 0.474 110 S N -0.690 115.001 115.700 -0.016 0.000 2.414 110 S HA 0.016 4.468 4.470 -0.030 0.000 0.227 110 S C 1.492 176.068 174.600 -0.040 0.000 1.022 110 S CA 0.747 58.926 58.200 -0.035 0.000 0.958 110 S CB -0.366 62.806 63.200 -0.047 0.000 0.797 110 S HN 0.482 nan 8.310 nan 0.000 0.493 111 G N 0.948 109.738 108.800 -0.017 0.000 2.176 111 G HA2 -0.203 3.739 3.960 -0.030 0.000 0.252 111 G HA3 -0.203 3.739 3.960 -0.030 0.000 0.252 111 G C 0.367 175.218 174.900 -0.082 0.000 1.024 111 G CA 0.542 45.625 45.100 -0.029 0.000 0.755 111 G HN 0.575 nan 8.290 nan 0.000 0.507 112 L N -1.587 119.548 121.223 -0.147 0.000 2.607 112 L HA 0.388 4.710 4.340 -0.030 0.000 0.228 112 L C 0.556 177.095 176.870 -0.553 0.000 1.123 112 L CA -0.004 54.617 54.840 -0.364 0.000 0.890 112 L CB 0.120 41.873 42.059 -0.510 0.000 1.103 112 L HN 0.284 nan 8.230 nan 0.000 0.468 113 Y N -1.345 118.928 120.300 -0.045 0.000 2.536 113 Y HA 0.246 4.778 4.550 -0.031 0.000 0.347 113 Y C 0.805 176.668 175.900 -0.062 0.000 1.000 113 Y CA -1.033 57.050 58.100 -0.028 0.000 1.051 113 Y CB 1.301 39.773 38.460 0.020 0.000 1.259 113 Y HN -0.155 nan 8.280 nan 0.000 0.468 114 D N 0.509 120.941 120.400 0.054 0.000 2.216 114 D HA 0.065 4.687 4.640 -0.030 0.000 0.208 114 D C -0.222 176.004 176.300 -0.123 0.000 0.960 114 D CA 1.272 55.234 54.000 -0.063 0.000 0.861 114 D CB 0.659 41.385 40.800 -0.122 0.000 0.985 114 D HN 0.144 nan 8.370 nan 0.000 0.493 115 V N 0.964 120.738 119.914 -0.233 0.000 2.823 115 V HA 0.431 4.533 4.120 -0.030 0.000 0.312 115 V C -0.225 175.827 176.094 -0.070 0.000 1.072 115 V CA -0.832 61.312 62.300 -0.260 0.000 0.937 115 V CB 2.935 34.344 31.823 -0.689 0.000 1.013 115 V HN -0.256 nan 8.190 nan 0.000 0.430 116 V N 4.942 124.872 119.914 0.027 0.000 2.524 116 V HA 0.526 4.628 4.120 -0.030 0.000 0.297 116 V C -0.547 175.642 176.094 0.158 0.000 1.035 116 V CA -0.225 62.147 62.300 0.121 0.000 0.867 116 V CB 1.629 33.542 31.823 0.151 0.000 1.004 116 V HN 0.697 nan 8.190 nan 0.000 0.426 117 I N 6.188 126.842 120.570 0.140 0.000 2.441 117 I HA 0.722 4.874 4.170 -0.030 0.000 0.295 117 I C -0.652 175.555 176.117 0.150 0.000 0.994 117 I CA -0.746 60.615 61.300 0.102 0.000 1.144 117 I CB 1.788 39.810 38.000 0.036 0.000 1.314 117 I HN 0.805 nan 8.210 nan 0.000 0.445 118 Y N 3.066 123.322 120.300 -0.073 0.000 2.677 118 Y HA 0.822 5.355 4.550 -0.028 0.000 0.334 118 Y C -0.288 175.543 175.900 -0.114 0.000 1.196 118 Y CA -0.800 57.245 58.100 -0.092 0.000 1.059 118 Y CB 1.095 39.525 38.460 -0.050 0.000 1.315 118 Y HN 0.574 nan 8.280 nan 0.000 0.455 119 G N -0.114 108.547 108.800 -0.231 0.000 3.359 119 G HA2 0.383 4.325 3.960 -0.030 0.000 0.187 119 G HA3 0.383 4.325 3.960 -0.030 0.000 0.187 119 G C -0.201 174.527 174.900 -0.286 0.000 1.294 119 G CA 0.501 45.392 45.100 -0.348 0.000 0.769 119 G HN 1.487 nan 8.290 nan 0.000 0.733 120 H N -1.282 117.401 119.070 -0.644 0.000 4.912 120 H HA -0.340 4.198 4.556 -0.031 0.000 0.078 120 H C 1.968 177.232 175.328 -0.106 0.000 0.572 120 H CA 4.092 59.776 56.048 -0.606 0.000 1.083 120 H CB -1.615 27.661 29.762 -0.810 0.000 0.482 120 H HN 0.789 nan 8.280 nan 0.000 0.736 121 T N -2.978 111.460 114.554 -0.193 0.000 3.023 121 T HA -0.059 4.273 4.350 -0.030 0.000 0.266 121 T C 1.173 175.921 174.700 0.079 0.000 1.093 121 T CA 1.408 63.439 62.100 -0.114 0.000 1.129 121 T CB -0.277 68.601 68.868 0.017 0.000 0.899 121 T HN 0.807 nan 8.240 nan 0.000 0.491 122 H N -0.192 118.822 119.070 -0.093 0.000 3.898 122 H HA -0.091 4.447 4.556 -0.030 0.000 0.171 122 H C -0.753 174.546 175.328 -0.049 0.000 0.920 122 H CA 1.318 57.338 56.048 -0.047 0.000 1.238 122 H CB -1.335 28.413 29.762 -0.024 0.000 0.997 122 H HN 0.472 nan 8.280 nan 0.000 0.380 123 E N 2.166 122.392 120.200 0.043 0.000 1.963 123 E HA 0.125 4.456 4.350 -0.030 0.000 0.274 123 E C 0.662 177.255 176.600 -0.012 0.000 1.061 123 E CA -0.327 56.090 56.400 0.028 0.000 0.847 123 E CB 0.287 30.014 29.700 0.043 0.000 1.083 123 E HN 0.439 nan 8.360 nan 0.000 0.402 124 R N 0.830 121.326 120.500 -0.006 0.000 2.458 124 R HA 0.318 4.640 4.340 -0.030 0.000 0.303 124 R C -0.162 176.165 176.300 0.046 0.000 1.013 124 R CA -0.206 55.889 56.100 -0.007 0.000 1.026 124 R CB 0.486 30.799 30.300 0.021 0.000 0.948 124 R HN 0.147 nan 8.270 nan 0.000 0.417 125 V N 4.758 124.702 119.914 0.050 0.000 3.130 125 V HA 0.694 4.796 4.120 -0.030 0.000 0.310 125 V C -1.796 174.439 176.094 0.234 0.000 1.158 125 V CA -0.875 61.504 62.300 0.131 0.000 1.029 125 V CB 2.169 34.066 31.823 0.124 0.000 1.057 125 V HN 0.788 nan 8.190 nan 0.000 0.436 126 F N 4.855 124.842 119.950 0.061 0.000 3.256 126 F HA 0.481 4.993 4.527 -0.024 0.000 0.406 126 F C -0.581 175.259 175.800 0.067 0.000 1.157 126 F CA -0.412 57.626 58.000 0.063 0.000 1.278 126 F CB 0.552 39.676 39.000 0.206 0.000 2.424 126 F HN 0.662 nan 8.300 nan 0.000 0.675 127 E N 1.284 121.377 120.200 -0.178 0.000 2.370 127 E HA 0.547 4.879 4.350 -0.030 0.000 0.259 127 E C -1.412 175.051 176.600 -0.228 0.000 0.947 127 E CA -1.171 55.074 56.400 -0.259 0.000 0.809 127 E CB 2.568 32.212 29.700 -0.094 0.000 1.300 127 E HN 0.428 nan 8.360 nan 0.000 0.419 128 E N 0.938 121.032 120.200 -0.176 0.000 2.279 128 E HA 0.293 4.625 4.350 -0.030 0.000 0.252 128 E C -1.887 174.673 176.600 -0.066 0.000 0.894 128 E CA -0.747 55.584 56.400 -0.116 0.000 0.785 128 E CB 2.113 31.736 29.700 -0.128 0.000 1.237 128 E HN 0.341 nan 8.360 nan 0.000 0.418 129 V N 5.504 125.395 119.914 -0.039 0.000 2.311 129 V HA 0.270 4.371 4.120 -0.030 0.000 0.275 129 V C -0.680 175.402 176.094 -0.019 0.000 1.022 129 V CA -0.123 62.162 62.300 -0.025 0.000 0.830 129 V CB 0.879 32.694 31.823 -0.013 0.000 1.012 129 V HN 0.910 nan 8.190 nan 0.000 0.452 130 D N 4.614 125.001 120.400 -0.022 0.000 2.800 130 D HA -0.171 4.450 4.640 -0.030 0.000 0.232 130 D C 0.390 176.679 176.300 -0.019 0.000 1.137 130 D CA 1.187 55.176 54.000 -0.019 0.000 0.718 130 D CB -0.950 39.841 40.800 -0.015 0.000 1.084 130 D HN 0.987 nan 8.370 nan 0.000 0.432 131 D N -2.265 118.121 120.400 -0.023 0.000 3.068 131 D HA -0.178 4.444 4.640 -0.030 0.000 0.218 131 D C -0.171 176.116 176.300 -0.021 0.000 1.145 131 D CA 0.926 54.912 54.000 -0.023 0.000 0.896 131 D CB -1.065 39.723 40.800 -0.019 0.000 1.105 131 D HN 0.294 nan 8.370 nan 0.000 0.423 132 V N 1.507 121.410 119.914 -0.019 0.000 2.417 132 V HA 0.310 4.412 4.120 -0.030 0.000 0.291 132 V C 0.585 176.668 176.094 -0.018 0.000 1.024 132 V CA -0.845 61.450 62.300 -0.010 0.000 0.861 132 V CB 2.434 34.264 31.823 0.010 0.000 0.985 132 V HN 0.059 nan 8.190 nan 0.000 0.436 133 L N 6.226 127.434 121.223 -0.024 0.000 2.295 133 L HA 0.399 4.721 4.340 -0.030 0.000 0.288 133 L C -0.293 176.587 176.870 0.017 0.000 1.079 133 L CA 0.297 55.130 54.840 -0.013 0.000 0.830 133 L CB 1.367 43.426 42.059 0.000 0.000 1.200 133 L HN 0.475 nan 8.230 nan 0.000 0.438 134 V N 7.275 127.211 119.914 0.037 0.000 2.364 134 V HA 0.424 4.525 4.120 -0.030 0.000 0.272 134 V C 0.373 176.547 176.094 0.133 0.000 1.036 134 V CA -0.407 61.956 62.300 0.106 0.000 0.880 134 V CB 1.601 33.493 31.823 0.117 0.000 0.991 134 V HN 0.499 nan 8.190 nan 0.000 0.460 135 I N 4.800 125.428 120.570 0.096 0.000 2.466 135 I HA 0.468 4.620 4.170 -0.030 0.000 0.289 135 I C -0.428 175.563 176.117 -0.210 0.000 1.026 135 I CA -0.457 60.807 61.300 -0.060 0.000 1.078 135 I CB 2.092 39.922 38.000 -0.283 0.000 1.249 135 I HN 0.491 nan 8.210 nan 0.000 0.429 136 N N 8.325 126.850 118.700 -0.292 0.000 2.483 136 N HA 0.345 5.067 4.740 -0.030 0.000 0.267 136 N C -2.106 173.263 175.510 -0.236 0.000 0.998 136 N CA -2.087 50.655 53.050 -0.512 0.000 0.918 136 N CB 2.568 40.644 38.487 -0.686 0.000 1.215 136 N HN 0.259 nan 8.380 nan 0.000 0.500 137 P HA 0.077 nan 4.420 nan 0.000 0.230 137 P C 0.609 177.875 177.300 -0.057 0.000 1.158 137 P CA 0.818 63.888 63.100 -0.050 0.000 0.769 137 P CB 0.176 31.843 31.700 -0.054 0.000 0.807 138 G N 1.253 109.979 108.800 -0.123 0.000 2.728 138 G HA2 -0.155 3.787 3.960 -0.030 0.000 0.294 138 G HA3 -0.155 3.787 3.960 -0.030 0.000 0.294 138 G C -0.936 173.894 174.900 -0.117 0.000 1.342 138 G CA -0.421 44.625 45.100 -0.089 0.000 0.866 138 G HN 0.468 nan 8.290 nan 0.000 0.534 139 E N -0.984 119.179 120.200 -0.061 0.000 2.200 139 E HA 0.500 4.832 4.350 -0.030 0.000 0.283 139 E C 1.205 177.767 176.600 -0.063 0.000 1.015 139 E CA -0.339 56.032 56.400 -0.049 0.000 0.819 139 E CB 1.534 31.336 29.700 0.171 0.000 1.081 139 E HN 0.868 nan 8.360 nan 0.000 0.397 140 C N 3.198 122.434 119.300 -0.105 0.000 2.450 140 C HA -0.118 4.324 4.460 -0.030 0.000 0.279 140 C C 2.511 177.380 174.990 -0.202 0.000 1.335 140 C CA 0.809 59.740 59.018 -0.145 0.000 1.749 140 C CB -1.261 26.394 27.740 -0.141 0.000 1.963 140 C HN 0.997 nan 8.230 nan 0.000 0.501 141 C N 0.045 119.262 119.300 -0.138 0.000 2.450 141 C HA 0.350 4.792 4.460 -0.030 0.000 0.279 141 C C 2.377 177.165 174.990 -0.336 0.000 1.335 141 C CA 0.726 59.562 59.018 -0.303 0.000 1.749 141 C CB -1.775 25.826 27.740 -0.231 0.000 1.963 141 C HN 1.037 nan 8.230 nan 0.000 0.501 142 G N -0.532 108.200 108.800 -0.114 0.000 2.175 142 G HA2 -0.354 3.588 3.960 -0.030 0.000 0.265 142 G HA3 -0.354 3.588 3.960 -0.030 0.000 0.265 142 G C 0.364 175.295 174.900 0.051 0.000 0.979 142 G CA 0.807 45.886 45.100 -0.034 0.000 0.663 142 G HN 0.543 nan 8.290 nan 0.000 0.533 143 Y N 0.091 120.457 120.300 0.110 0.000 2.114 143 Y HA -0.037 4.496 4.550 -0.028 0.000 0.282 143 Y C 2.853 178.734 175.900 -0.032 0.000 1.165 143 Y CA 1.855 59.981 58.100 0.042 0.000 1.148 143 Y CB -0.487 37.980 38.460 0.012 0.000 0.972 143 Y HN 0.394 nan 8.280 nan 0.000 0.504 144 L N -0.766 120.510 121.223 0.089 0.000 2.591 144 L HA 0.054 4.376 4.340 -0.030 0.000 0.228 144 L C 1.519 178.382 176.870 -0.012 0.000 1.133 144 L CA 1.260 56.071 54.840 -0.049 0.000 0.880 144 L CB -0.404 41.486 42.059 -0.283 0.000 1.033 144 L HN 0.326 nan 8.230 nan 0.000 0.450 145 T N -6.156 108.418 114.554 0.034 0.000 3.009 145 T HA 0.242 4.574 4.350 -0.030 0.000 0.267 145 T C 1.383 176.101 174.700 0.029 0.000 0.942 145 T CA 0.541 62.658 62.100 0.027 0.000 0.883 145 T CB 0.991 69.880 68.868 0.034 0.000 1.192 145 T HN 0.237 nan 8.240 nan 0.000 0.524 146 G N 1.926 110.751 108.800 0.042 0.000 2.162 146 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.260 146 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.260 146 G C 0.018 174.926 174.900 0.014 0.000 0.976 146 G CA 0.346 45.467 45.100 0.036 0.000 0.655 146 G HN 0.699 nan 8.290 nan 0.000 0.533 147 I N 2.259 122.832 120.570 0.006 0.000 2.495 147 I HA 0.279 4.431 4.170 -0.030 0.000 0.277 147 I C -2.255 173.842 176.117 -0.033 0.000 1.045 147 I CA -2.201 59.091 61.300 -0.014 0.000 1.135 147 I CB 2.176 40.172 38.000 -0.008 0.000 1.241 147 I HN -0.110 nan 8.210 nan 0.000 0.469 148 P HA 0.194 nan 4.420 nan 0.000 0.276 148 P C -0.504 176.734 177.300 -0.104 0.000 1.243 148 P CA 0.150 63.185 63.100 -0.109 0.000 0.768 148 P CB 1.195 32.788 31.700 -0.178 0.000 0.856 149 T N 1.524 116.020 114.554 -0.096 0.000 2.883 149 T HA 0.806 5.138 4.350 -0.030 0.000 0.301 149 T C 0.103 174.750 174.700 -0.089 0.000 1.158 149 T CA -0.774 61.272 62.100 -0.091 0.000 1.007 149 T CB 1.420 70.252 68.868 -0.059 0.000 1.186 149 T HN 0.468 nan 8.240 nan 0.000 0.499 150 I N -2.078 118.443 120.570 -0.082 0.000 3.466 150 I HA 1.003 5.155 4.170 -0.030 0.000 0.311 150 I C -0.342 175.801 176.117 0.043 0.000 1.155 150 I CA -1.563 59.726 61.300 -0.019 0.000 0.959 150 I CB 1.786 39.718 38.000 -0.114 0.000 1.332 150 I HN 1.050 nan 8.210 nan 0.000 0.483 151 G N 1.083 110.005 108.800 0.204 0.000 2.704 151 G HA2 0.704 4.646 3.960 -0.030 0.000 0.293 151 G HA3 0.704 4.646 3.960 -0.030 0.000 0.293 151 G C -1.750 173.344 174.900 0.323 0.000 1.421 151 G CA -0.673 44.555 45.100 0.212 0.000 0.870 151 G HN 0.600 nan 8.290 nan 0.000 0.492 152 I N 1.046 121.704 120.570 0.146 0.000 2.478 152 I HA 0.326 4.478 4.170 -0.030 0.000 0.287 152 I C -1.020 175.209 176.117 0.188 0.000 1.042 152 I CA -0.746 60.653 61.300 0.166 0.000 1.067 152 I CB 2.013 40.083 38.000 0.116 0.000 1.233 152 I HN 0.319 nan 8.210 nan 0.000 0.431 153 L N 5.806 127.156 121.223 0.212 0.000 2.322 153 L HA 0.447 4.769 4.340 -0.030 0.000 0.279 153 L C -0.447 176.503 176.870 0.133 0.000 1.036 153 L CA 0.159 55.127 54.840 0.214 0.000 0.807 153 L CB 1.425 43.601 42.059 0.194 0.000 1.226 153 L HN 0.459 nan 8.230 nan 0.000 0.433 154 D N 1.419 121.897 120.400 0.130 0.000 2.499 154 D HA 0.164 4.786 4.640 -0.030 0.000 0.225 154 D C 1.176 177.543 176.300 0.112 0.000 1.124 154 D CA 0.361 54.420 54.000 0.099 0.000 0.938 154 D CB 0.726 41.575 40.800 0.082 0.000 1.014 154 D HN 0.746 nan 8.370 nan 0.000 0.517 155 T N 0.137 114.765 114.554 0.124 0.000 2.869 155 T HA -0.244 4.088 4.350 -0.030 0.000 0.270 155 T C 1.284 176.046 174.700 0.105 0.000 1.082 155 T CA 1.156 63.345 62.100 0.149 0.000 1.123 155 T CB -0.073 68.891 68.868 0.160 0.000 0.856 155 T HN 0.280 nan 8.240 nan 0.000 0.499 156 E N 2.267 122.516 120.200 0.081 0.000 1.997 156 E HA 0.034 4.366 4.350 -0.030 0.000 0.196 156 E C 2.047 178.684 176.600 0.061 0.000 0.990 156 E CA 1.067 57.505 56.400 0.062 0.000 0.845 156 E CB -0.139 29.591 29.700 0.050 0.000 0.795 156 E HN 0.557 nan 8.360 nan 0.000 0.479 157 K N 0.735 121.171 120.400 0.061 0.000 2.458 157 K HA 0.165 4.467 4.320 -0.030 0.000 0.194 157 K C -0.278 176.367 176.600 0.074 0.000 1.024 157 K CA 0.028 56.350 56.287 0.059 0.000 1.108 157 K CB 0.249 32.781 32.500 0.053 0.000 0.846 157 K HN 0.012 nan 8.250 nan 0.000 0.518 158 K N 1.183 121.636 120.400 0.089 0.000 3.117 158 K HA -0.160 4.142 4.320 -0.030 0.000 0.269 158 K C -1.254 175.441 176.600 0.157 0.000 1.098 158 K CA 0.812 57.166 56.287 0.112 0.000 0.785 158 K CB -1.446 31.106 32.500 0.087 0.000 1.242 158 K HN 0.371 nan 8.250 nan 0.000 0.491 159 E N 0.464 120.752 120.200 0.147 0.000 2.133 159 E HA 0.312 4.644 4.350 -0.030 0.000 0.274 159 E C -0.865 175.828 176.600 0.155 0.000 0.930 159 E CA -0.696 55.802 56.400 0.164 0.000 0.770 159 E CB 0.910 30.671 29.700 0.102 0.000 1.104 159 E HN 0.203 nan 8.360 nan 0.000 0.403 160 Y N 3.398 123.680 120.300 -0.031 0.000 2.360 160 Y HA 0.511 5.064 4.550 0.005 0.000 0.337 160 Y C -0.862 174.811 175.900 -0.379 0.000 1.039 160 Y CA -1.057 56.868 58.100 -0.293 0.000 1.109 160 Y CB 0.958 39.021 38.460 -0.661 0.000 1.201 160 Y HN 0.467 nan 8.280 nan 0.000 0.458 161 R N 3.962 123.899 120.500 -0.939 0.000 2.564 161 R HA 0.483 4.805 4.340 -0.030 0.000 0.284 161 R C -1.198 174.564 176.300 -0.897 0.000 1.031 161 R CA -0.958 54.682 56.100 -0.767 0.000 0.904 161 R CB 2.038 32.139 30.300 -0.331 0.000 1.199 161 R HN 0.614 nan 8.270 nan 0.000 0.443 162 E N 2.272 122.045 120.200 -0.712 0.000 2.369 162 E HA 0.348 4.680 4.350 -0.030 0.000 0.255 162 E C -0.301 176.144 176.600 -0.258 0.000 1.172 162 E CA -0.404 55.729 56.400 -0.446 0.000 0.932 162 E CB 1.026 30.571 29.700 -0.258 0.000 1.040 162 E HN 0.410 nan 8.360 nan 0.000 0.454 163 I N 1.568 122.030 120.570 -0.180 0.000 2.563 163 I HA 0.153 4.305 4.170 -0.030 0.000 0.285 163 I C -0.845 175.196 176.117 -0.128 0.000 1.123 163 I CA -0.713 60.500 61.300 -0.146 0.000 1.059 163 I CB 1.715 39.624 38.000 -0.151 0.000 1.229 163 I HN 0.186 nan 8.210 nan 0.000 0.442 164 V N 6.481 126.331 119.914 -0.107 0.000 2.732 164 V HA 0.383 4.485 4.120 -0.030 0.000 0.297 164 V C 0.462 176.492 176.094 -0.106 0.000 1.060 164 V CA -0.286 61.957 62.300 -0.095 0.000 1.038 164 V CB 1.642 33.422 31.823 -0.071 0.000 1.003 164 V HN 0.477 nan 8.190 nan 0.000 0.481 165 L N 0.000 121.155 121.223 -0.113 0.000 2.949 165 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 165 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 165 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502