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 2o60_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 D N 0.866 121.278 120.400 0.021 0.000 2.569 2 D HA -0.197 4.443 4.640 0.001 0.000 0.191 2 D C 0.738 177.053 176.300 0.025 0.000 1.042 2 D CA 1.815 55.827 54.000 0.019 0.000 0.873 2 D CB 0.090 40.898 40.800 0.014 0.000 0.946 2 D HN 0.548 nan 8.370 nan 0.000 0.467 3 Q N -0.414 119.402 119.800 0.026 0.000 2.297 3 Q HA 0.477 4.818 4.340 0.001 0.000 0.268 3 Q C 0.173 176.200 176.000 0.045 0.000 1.045 3 Q CA -0.609 55.214 55.803 0.032 0.000 0.861 3 Q CB 1.873 30.625 28.738 0.023 0.000 1.344 3 Q HN 0.195 nan 8.270 nan 0.000 0.452 4 L N 0.857 122.117 121.223 0.062 0.000 2.456 4 L HA 0.326 4.666 4.340 0.001 0.000 0.257 4 L C 1.030 177.928 176.870 0.046 0.000 1.162 4 L CA -0.499 54.388 54.840 0.078 0.000 0.808 4 L CB 0.565 42.706 42.059 0.138 0.000 1.136 4 L HN 0.719 nan 8.230 nan 0.000 0.466 5 T N -2.987 111.585 114.554 0.030 0.000 2.882 5 T HA 0.120 4.471 4.350 0.001 0.000 0.287 5 T C 0.852 175.559 174.700 0.011 0.000 1.014 5 T CA -0.709 61.398 62.100 0.012 0.000 1.049 5 T CB 1.103 69.969 68.868 -0.004 0.000 1.001 5 T HN 0.608 nan 8.240 nan 0.000 0.525 6 E N 0.378 120.582 120.200 0.006 0.000 2.153 6 E HA -0.191 4.160 4.350 0.001 0.000 0.194 6 E C 1.975 178.571 176.600 -0.006 0.000 0.988 6 E CA 1.388 57.791 56.400 0.006 0.000 0.811 6 E CB -0.036 29.666 29.700 0.003 0.000 0.746 6 E HN 0.951 nan 8.360 nan 0.000 0.466 7 E N 1.467 121.655 120.200 -0.020 0.000 2.077 7 E HA -0.250 4.100 4.350 0.001 0.000 0.193 7 E C 1.980 178.529 176.600 -0.085 0.000 0.989 7 E CA 1.139 57.515 56.400 -0.039 0.000 0.800 7 E CB 0.043 29.719 29.700 -0.039 0.000 0.746 7 E HN 0.230 nan 8.360 nan 0.000 0.452 8 Q N 0.419 120.155 119.800 -0.107 0.000 2.050 8 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 8 Q C 2.349 178.187 176.000 -0.270 0.000 0.980 8 Q CA 1.972 57.623 55.803 -0.253 0.000 0.840 8 Q CB -0.129 28.515 28.738 -0.158 0.000 0.898 8 Q HN 0.405 nan 8.270 nan 0.000 0.424 9 I N 0.470 121.034 120.570 -0.010 0.000 2.226 9 I HA -0.298 3.872 4.170 0.001 0.000 0.245 9 I C 2.365 178.566 176.117 0.139 0.000 1.100 9 I CA 0.967 62.364 61.300 0.161 0.000 1.374 9 I CB -0.411 37.659 38.000 0.117 0.000 1.057 9 I HN 0.197 nan 8.210 nan 0.000 0.413 10 A N 0.415 123.267 122.820 0.052 0.000 1.908 10 A HA -0.244 4.076 4.320 0.001 0.000 0.218 10 A C 2.217 179.845 177.584 0.074 0.000 1.181 10 A CA 1.805 53.881 52.037 0.065 0.000 0.627 10 A CB -0.605 18.411 19.000 0.028 0.000 0.818 10 A HN 0.451 nan 8.150 nan 0.000 0.445 11 E N -1.090 119.091 120.200 -0.032 0.000 2.058 11 E HA -0.183 4.167 4.350 0.001 0.000 0.194 11 E C 1.704 178.358 176.600 0.091 0.000 0.997 11 E CA 1.393 57.764 56.400 -0.049 0.000 0.801 11 E CB -0.310 29.255 29.700 -0.226 0.000 0.746 11 E HN 0.667 nan 8.360 nan 0.000 0.450 12 F N 1.400 121.472 119.950 0.203 0.000 2.134 12 F HA -0.122 4.406 4.527 0.002 0.000 0.299 12 F C 2.165 178.185 175.800 0.367 0.000 1.097 12 F CA 1.012 59.172 58.000 0.267 0.000 1.264 12 F CB -0.477 38.705 39.000 0.305 0.000 1.001 12 F HN -0.121 nan 8.300 nan 0.000 0.479 13 K N 0.134 120.883 120.400 0.581 0.000 2.063 13 K HA -0.208 4.113 4.320 0.001 0.000 0.208 13 K C 2.044 178.870 176.600 0.377 0.000 1.048 13 K CA 1.583 58.184 56.287 0.523 0.000 0.928 13 K CB -0.315 32.374 32.500 0.315 0.000 0.713 13 K HN 0.311 nan 8.250 nan 0.000 0.442 14 E N 0.302 120.662 120.200 0.268 0.000 2.049 14 E HA -0.238 4.112 4.350 0.001 0.000 0.198 14 E C 2.037 178.769 176.600 0.220 0.000 1.007 14 E CA 1.309 57.826 56.400 0.194 0.000 0.809 14 E CB -0.095 29.689 29.700 0.140 0.000 0.749 14 E HN 0.346 nan 8.360 nan 0.000 0.450 15 A N 0.621 123.626 122.820 0.308 0.000 1.877 15 A HA -0.200 4.120 4.320 0.001 0.000 0.216 15 A C 1.982 179.764 177.584 0.330 0.000 1.186 15 A CA 1.320 53.597 52.037 0.401 0.000 0.620 15 A CB -0.789 18.546 19.000 0.558 0.000 0.822 15 A HN 0.382 nan 8.150 nan 0.000 0.443 16 F N 1.197 121.172 119.950 0.042 0.000 2.146 16 F HA -0.113 4.414 4.527 0.001 0.000 0.298 16 F C 2.544 178.247 175.800 -0.163 0.000 1.096 16 F CA 1.818 59.558 58.000 -0.433 0.000 1.275 16 F CB -0.291 38.518 39.000 -0.318 0.000 1.008 16 F HN 0.187 nan 8.300 nan 0.000 0.480 17 S N 0.700 116.472 115.700 0.119 0.000 2.399 17 S HA -0.177 4.294 4.470 0.001 0.000 0.231 17 S C 1.901 176.447 174.600 -0.091 0.000 1.022 17 S CA 1.171 59.386 58.200 0.027 0.000 0.983 17 S CB -0.656 62.618 63.200 0.123 0.000 0.803 17 S HN 0.416 nan 8.310 nan 0.000 0.480 18 L N 0.581 121.754 121.223 -0.084 0.000 2.079 18 L HA -0.045 4.296 4.340 0.001 0.000 0.210 18 L C 1.651 178.295 176.870 -0.377 0.000 1.081 18 L CA 1.864 56.580 54.840 -0.207 0.000 0.752 18 L CB -0.515 41.411 42.059 -0.221 0.000 0.896 18 L HN 0.232 nan 8.230 nan 0.000 0.433 19 F N -0.965 118.804 119.950 -0.301 0.000 2.317 19 F HA 0.062 4.589 4.527 0.001 0.000 0.293 19 F C 1.191 176.759 175.800 -0.387 0.000 1.085 19 F CA 0.544 58.343 58.000 -0.335 0.000 1.390 19 F CB -0.298 38.441 39.000 -0.436 0.000 1.077 19 F HN 0.050 nan 8.300 nan 0.000 0.517 20 D N 0.932 121.097 120.400 -0.392 0.000 2.608 20 D HA 0.020 4.661 4.640 0.001 0.000 0.224 20 D C 1.135 177.340 176.300 -0.157 0.000 1.123 20 D CA 0.237 54.030 54.000 -0.345 0.000 1.030 20 D CB -0.093 40.395 40.800 -0.521 0.000 1.093 20 D HN 0.138 nan 8.370 nan 0.000 0.497 21 K N 0.632 120.963 120.400 -0.115 0.000 2.113 21 K HA -0.178 4.142 4.320 0.001 0.000 0.208 21 K C 1.052 177.627 176.600 -0.042 0.000 1.047 21 K CA 1.553 57.795 56.287 -0.076 0.000 0.928 21 K CB 0.070 32.531 32.500 -0.065 0.000 0.716 21 K HN 0.418 nan 8.250 nan 0.000 0.446 22 D N -0.994 119.388 120.400 -0.031 0.000 2.339 22 D HA 0.029 4.670 4.640 0.001 0.000 0.217 22 D C 0.985 177.290 176.300 0.008 0.000 1.050 22 D CA 0.623 54.618 54.000 -0.009 0.000 0.856 22 D CB 0.116 40.914 40.800 -0.003 0.000 0.922 22 D HN 0.246 nan 8.370 nan 0.000 0.518 23 G N 1.868 110.676 108.800 0.012 0.000 2.168 23 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 23 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 23 G C 0.614 175.559 174.900 0.075 0.000 0.997 23 G CA 0.610 45.740 45.100 0.051 0.000 0.708 23 G HN 0.569 nan 8.290 nan 0.000 0.520 24 D N -0.386 120.054 120.400 0.066 0.000 2.340 24 D HA 0.330 4.970 4.640 0.001 0.000 0.220 24 D C 1.807 178.177 176.300 0.116 0.000 1.039 24 D CA 0.790 54.835 54.000 0.074 0.000 0.866 24 D CB -0.548 40.282 40.800 0.050 0.000 0.913 24 D HN 1.565 nan 8.370 nan 0.000 0.523 25 G N -0.062 108.856 108.800 0.197 0.000 2.176 25 G HA2 -0.206 3.754 3.960 0.001 0.000 0.232 25 G HA3 -0.206 3.754 3.960 0.001 0.000 0.232 25 G C 0.344 175.470 174.900 0.377 0.000 0.986 25 G CA 0.428 45.711 45.100 0.306 0.000 0.643 25 G HN 0.903 nan 8.290 nan 0.000 0.522 26 T N -1.262 113.433 114.554 0.236 0.000 2.893 26 T HA 0.739 5.089 4.350 0.001 0.000 0.293 26 T C -0.377 174.354 174.700 0.052 0.000 1.027 26 T CA -0.835 61.379 62.100 0.191 0.000 0.988 26 T CB 2.348 71.289 68.868 0.121 0.000 1.043 26 T HN 0.576 nan 8.240 nan 0.000 0.461 27 I N 3.777 124.351 120.570 0.006 0.000 2.321 27 I HA 0.378 4.548 4.170 0.001 0.000 0.291 27 I C 1.156 177.267 176.117 -0.010 0.000 0.998 27 I CA -0.648 60.603 61.300 -0.081 0.000 1.227 27 I CB 1.703 39.596 38.000 -0.177 0.000 1.368 27 I HN 0.942 nan 8.210 nan 0.000 0.466 28 T N 0.028 114.578 114.554 -0.006 0.000 2.897 28 T HA 0.188 4.539 4.350 0.001 0.000 0.278 28 T C 1.367 176.075 174.700 0.014 0.000 0.981 28 T CA -0.077 62.029 62.100 0.009 0.000 0.973 28 T CB 1.411 70.285 68.868 0.009 0.000 1.092 28 T HN 0.720 nan 8.240 nan 0.000 0.543 29 T N -1.565 112.998 114.554 0.016 0.000 2.833 29 T HA -0.136 4.215 4.350 0.001 0.000 0.269 29 T C 1.778 176.492 174.700 0.023 0.000 1.054 29 T CA 1.304 63.416 62.100 0.019 0.000 1.135 29 T CB -0.479 68.399 68.868 0.015 0.000 0.869 29 T HN 0.731 nan 8.240 nan 0.000 0.466 30 K N 1.219 121.629 120.400 0.016 0.000 2.002 30 K HA -0.164 4.156 4.320 0.001 0.000 0.209 30 K C 2.422 179.033 176.600 0.018 0.000 1.048 30 K CA 1.759 58.054 56.287 0.014 0.000 0.930 30 K CB -0.164 32.340 32.500 0.007 0.000 0.714 30 K HN 0.527 nan 8.250 nan 0.000 0.438 31 E N 0.414 120.623 120.200 0.016 0.000 2.072 31 E HA -0.199 4.152 4.350 0.001 0.000 0.191 31 E C 2.031 178.678 176.600 0.078 0.000 0.985 31 E CA 1.033 57.445 56.400 0.019 0.000 0.801 31 E CB -0.111 29.585 29.700 -0.006 0.000 0.750 31 E HN 0.182 nan 8.360 nan 0.000 0.452 32 L N 0.815 122.101 121.223 0.105 0.000 2.012 32 L HA -0.107 4.234 4.340 0.001 0.000 0.210 32 L C 2.200 179.165 176.870 0.158 0.000 1.073 32 L CA 2.302 57.254 54.840 0.187 0.000 0.748 32 L CB -0.989 41.120 42.059 0.083 0.000 0.891 32 L HN 0.126 nan 8.230 nan 0.000 0.431 33 G N -2.234 106.615 108.800 0.082 0.000 2.421 33 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 33 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 33 G C 1.452 176.379 174.900 0.045 0.000 1.171 33 G CA 1.172 46.307 45.100 0.058 0.000 0.775 33 G HN 0.431 nan 8.290 nan 0.000 0.543 34 T N 0.858 115.430 114.554 0.030 0.000 2.684 34 T HA -0.125 4.226 4.350 0.001 0.000 0.267 34 T C 2.567 177.257 174.700 -0.016 0.000 1.036 34 T CA 1.395 63.496 62.100 0.002 0.000 1.148 34 T CB -0.291 68.571 68.868 -0.010 0.000 0.863 34 T HN 0.069 nan 8.240 nan 0.000 0.436 35 V N 1.398 121.298 119.914 -0.023 0.000 2.307 35 V HA -0.157 3.964 4.120 0.001 0.000 0.245 35 V C 2.499 178.573 176.094 -0.034 0.000 1.045 35 V CA 1.608 63.842 62.300 -0.110 0.000 1.024 35 V CB -0.634 30.983 31.823 -0.344 0.000 0.651 35 V HN 0.467 nan 8.190 nan 0.000 0.449 36 M N -0.743 118.913 119.600 0.093 0.000 2.149 36 M HA -0.219 4.262 4.480 0.001 0.000 0.261 36 M C 2.466 178.781 176.300 0.025 0.000 1.064 36 M CA 1.883 57.242 55.300 0.098 0.000 1.102 36 M CB -0.465 32.208 32.600 0.122 0.000 1.369 36 M HN 0.216 nan 8.290 nan 0.000 0.408 37 R N -0.616 119.891 120.500 0.011 0.000 2.081 37 R HA -0.084 4.256 4.340 0.001 0.000 0.235 37 R C 2.310 178.592 176.300 -0.031 0.000 1.131 37 R CA 1.642 57.736 56.100 -0.009 0.000 0.960 37 R CB -0.416 29.881 30.300 -0.005 0.000 0.856 37 R HN 0.303 nan 8.270 nan 0.000 0.436 38 S N 0.963 116.639 115.700 -0.040 0.000 2.400 38 S HA -0.043 4.428 4.470 0.001 0.000 0.232 38 S C 1.515 176.060 174.600 -0.093 0.000 1.025 38 S CA 0.910 59.075 58.200 -0.057 0.000 0.993 38 S CB 0.027 63.189 63.200 -0.065 0.000 0.808 38 S HN 0.259 nan 8.310 nan 0.000 0.478 39 L N 0.323 121.493 121.223 -0.088 0.000 2.741 39 L HA 0.346 4.686 4.340 0.001 0.000 0.237 39 L C 1.350 178.156 176.870 -0.108 0.000 1.178 39 L CA 0.176 54.944 54.840 -0.121 0.000 0.973 39 L CB -0.042 41.974 42.059 -0.070 0.000 1.255 39 L HN 0.449 nan 8.230 nan 0.000 0.498 40 G N -0.738 108.008 108.800 -0.089 0.000 2.148 40 G HA2 -0.170 3.791 3.960 0.001 0.000 0.203 40 G HA3 -0.170 3.791 3.960 0.001 0.000 0.203 40 G C 0.100 174.975 174.900 -0.042 0.000 0.993 40 G CA -0.409 44.642 45.100 -0.083 0.000 0.661 40 G HN 0.276 nan 8.290 nan 0.000 0.518 41 Q N -0.568 119.221 119.800 -0.019 0.000 2.306 41 Q HA 0.658 4.999 4.340 0.001 0.000 0.269 41 Q C -0.466 175.534 176.000 0.000 0.000 1.053 41 Q CA -0.951 54.851 55.803 -0.001 0.000 0.879 41 Q CB 1.527 30.276 28.738 0.019 0.000 1.344 41 Q HN 0.182 nan 8.270 nan 0.000 0.464 42 N N 1.194 119.896 118.700 0.004 0.000 2.687 42 N HA 0.227 4.968 4.740 0.001 0.000 0.275 42 N C -2.583 172.932 175.510 0.008 0.000 1.789 42 N CA -1.058 51.994 53.050 0.004 0.000 0.806 42 N CB 0.608 39.093 38.487 -0.002 0.000 1.256 42 N HN 0.276 nan 8.380 nan 0.000 0.500 43 P HA 0.174 nan 4.420 nan 0.000 0.275 43 P C 0.062 177.369 177.300 0.011 0.000 1.228 43 P CA -0.106 63.002 63.100 0.014 0.000 0.786 43 P CB 0.753 32.465 31.700 0.021 0.000 0.927 44 T N -1.728 112.831 114.554 0.009 0.000 2.849 44 T HA 0.081 4.432 4.350 0.001 0.000 0.284 44 T C 1.259 175.964 174.700 0.009 0.000 1.004 44 T CA -0.303 61.801 62.100 0.007 0.000 1.021 44 T CB 1.056 69.927 68.868 0.005 0.000 1.013 44 T HN 0.413 nan 8.240 nan 0.000 0.527 45 E N 1.221 121.426 120.200 0.008 0.000 2.097 45 E HA -0.149 4.201 4.350 0.001 0.000 0.196 45 E C 2.228 178.832 176.600 0.007 0.000 1.000 45 E CA 1.987 58.392 56.400 0.009 0.000 0.804 45 E CB -0.953 28.751 29.700 0.007 0.000 0.740 45 E HN 0.810 nan 8.360 nan 0.000 0.454 46 A N 0.489 123.313 122.820 0.006 0.000 1.902 46 A HA -0.204 4.116 4.320 0.001 0.000 0.217 46 A C 2.082 179.669 177.584 0.004 0.000 1.181 46 A CA 1.717 53.756 52.037 0.004 0.000 0.623 46 A CB -0.605 18.397 19.000 0.003 0.000 0.818 46 A HN 0.385 nan 8.150 nan 0.000 0.443 47 E N -0.185 120.017 120.200 0.005 0.000 2.077 47 E HA -0.163 4.187 4.350 0.001 0.000 0.193 47 E C 1.934 178.537 176.600 0.004 0.000 0.989 47 E CA 1.218 57.620 56.400 0.004 0.000 0.800 47 E CB -0.304 29.399 29.700 0.005 0.000 0.746 47 E HN 0.640 nan 8.360 nan 0.000 0.452 48 L N 0.532 121.760 121.223 0.008 0.000 2.017 48 L HA -0.228 4.113 4.340 0.001 0.000 0.208 48 L C 2.702 179.575 176.870 0.006 0.000 1.073 48 L CA 1.082 55.928 54.840 0.010 0.000 0.745 48 L CB -0.300 41.769 42.059 0.017 0.000 0.894 48 L HN 0.102 nan 8.230 nan 0.000 0.432 49 Q N 0.237 120.041 119.800 0.006 0.000 2.124 49 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 49 Q C 1.762 177.762 176.000 0.001 0.000 0.977 49 Q CA 1.707 57.513 55.803 0.005 0.000 0.850 49 Q CB -0.152 28.589 28.738 0.005 0.000 0.901 49 Q HN 0.373 nan 8.270 nan 0.000 0.429 50 D N -0.662 119.738 120.400 -0.000 0.000 2.149 50 D HA -0.170 4.471 4.640 0.001 0.000 0.198 50 D C 1.763 178.058 176.300 -0.008 0.000 0.990 50 D CA 1.351 55.348 54.000 -0.004 0.000 0.839 50 D CB -0.141 40.657 40.800 -0.004 0.000 0.948 50 D HN 0.400 nan 8.370 nan 0.000 0.460 51 M N -0.082 119.512 119.600 -0.010 0.000 2.117 51 M HA -0.103 4.377 4.480 0.001 0.000 0.262 51 M C 2.326 178.615 176.300 -0.019 0.000 1.065 51 M CA 1.090 56.378 55.300 -0.020 0.000 1.114 51 M CB -0.112 32.475 32.600 -0.022 0.000 1.361 51 M HN -0.014 nan 8.290 nan 0.000 0.408 52 I N 0.362 120.928 120.570 -0.007 0.000 2.202 52 I HA -0.290 3.881 4.170 0.001 0.000 0.242 52 I C 1.945 178.062 176.117 0.000 0.000 1.091 52 I CA 1.084 62.385 61.300 0.001 0.000 1.368 52 I CB -0.706 37.300 38.000 0.010 0.000 1.058 52 I HN 0.346 nan 8.210 nan 0.000 0.410 53 N N 1.044 119.743 118.700 -0.001 0.000 2.149 53 N HA -0.204 4.536 4.740 0.001 0.000 0.188 53 N C 1.663 177.169 175.510 -0.006 0.000 1.019 53 N CA 1.272 54.321 53.050 -0.001 0.000 0.857 53 N CB -0.340 38.146 38.487 -0.002 0.000 0.997 53 N HN 0.437 nan 8.380 nan 0.000 0.426 54 E N -0.112 120.081 120.200 -0.013 0.000 2.160 54 E HA -0.116 4.235 4.350 0.001 0.000 0.195 54 E C 1.394 177.981 176.600 -0.022 0.000 0.991 54 E CA 1.292 57.681 56.400 -0.019 0.000 0.810 54 E CB 0.172 29.856 29.700 -0.027 0.000 0.742 54 E HN 0.374 nan 8.360 nan 0.000 0.466 55 V N -2.032 117.870 119.914 -0.021 0.000 3.528 55 V HA 0.149 4.270 4.120 0.001 0.000 0.294 55 V C 0.273 176.365 176.094 -0.003 0.000 1.404 55 V CA -0.202 62.085 62.300 -0.021 0.000 1.065 55 V CB 0.498 32.298 31.823 -0.037 0.000 0.904 55 V HN -0.089 nan 8.190 nan 0.000 0.435 56 D N 1.809 122.212 120.400 0.004 0.000 2.608 56 D HA 0.492 5.132 4.640 0.001 0.000 0.224 56 D C 1.450 177.757 176.300 0.011 0.000 1.123 56 D CA 0.618 54.627 54.000 0.015 0.000 1.030 56 D CB 0.985 41.795 40.800 0.016 0.000 1.093 56 D HN 0.385 nan 8.370 nan 0.000 0.497 57 A N 2.820 125.646 122.820 0.009 0.000 1.972 57 A HA -0.178 4.143 4.320 0.001 0.000 0.219 57 A C 1.660 179.249 177.584 0.008 0.000 1.169 57 A CA 1.521 53.561 52.037 0.005 0.000 0.635 57 A CB -0.131 18.870 19.000 0.002 0.000 0.810 57 A HN 0.547 nan 8.150 nan 0.000 0.446 58 D N -2.321 118.088 120.400 0.014 0.000 2.349 58 D HA 0.260 4.900 4.640 0.001 0.000 0.214 58 D C 1.150 177.459 176.300 0.014 0.000 1.063 58 D CA 0.757 54.766 54.000 0.014 0.000 0.847 58 D CB -0.695 40.115 40.800 0.018 0.000 0.933 58 D HN 0.706 nan 8.370 nan 0.000 0.513 59 G N 2.025 110.833 108.800 0.014 0.000 2.166 59 G HA2 -0.406 3.554 3.960 0.001 0.000 0.260 59 G HA3 -0.406 3.554 3.960 0.001 0.000 0.260 59 G C 0.868 175.777 174.900 0.015 0.000 0.986 59 G CA 0.618 45.725 45.100 0.012 0.000 0.683 59 G HN 0.592 nan 8.290 nan 0.000 0.527 60 N N 0.544 119.256 118.700 0.020 0.000 2.461 60 N HA 0.305 5.045 4.740 0.001 0.000 0.188 60 N C 1.708 177.232 175.510 0.023 0.000 1.134 60 N CA 1.095 54.158 53.050 0.021 0.000 0.878 60 N CB -0.384 38.118 38.487 0.026 0.000 0.972 60 N HN 1.638 nan 8.380 nan 0.000 0.456 61 G N -0.647 108.166 108.800 0.022 0.000 2.176 61 G HA2 -0.272 3.688 3.960 0.001 0.000 0.253 61 G HA3 -0.272 3.688 3.960 0.001 0.000 0.253 61 G C 0.107 175.022 174.900 0.026 0.000 0.979 61 G CA 0.813 45.925 45.100 0.021 0.000 0.641 61 G HN 0.909 nan 8.290 nan 0.000 0.530 62 T N -1.903 112.672 114.554 0.035 0.000 2.865 62 T HA 0.754 5.105 4.350 0.001 0.000 0.294 62 T C -0.340 174.398 174.700 0.064 0.000 1.119 62 T CA -0.880 61.246 62.100 0.044 0.000 1.007 62 T CB 2.387 71.283 68.868 0.048 0.000 1.225 62 T HN 0.592 nan 8.240 nan 0.000 0.515 63 I N 2.790 123.410 120.570 0.083 0.000 2.330 63 I HA 0.367 4.538 4.170 0.001 0.000 0.289 63 I C -0.126 176.128 176.117 0.227 0.000 1.001 63 I CA -0.745 60.634 61.300 0.132 0.000 1.193 63 I CB 1.113 39.198 38.000 0.142 0.000 1.345 63 I HN 0.802 nan 8.210 nan 0.000 0.461 64 D N 4.852 125.380 120.400 0.213 0.000 2.529 64 D HA 0.116 4.757 4.640 0.001 0.000 0.273 64 D C 0.878 177.297 176.300 0.198 0.000 1.197 64 D CA -0.438 53.707 54.000 0.242 0.000 1.070 64 D CB 0.547 41.426 40.800 0.132 0.000 1.134 64 D HN 0.374 nan 8.370 nan 0.000 0.590 65 F N 0.349 120.155 119.950 -0.240 0.000 2.075 65 F HA -0.024 4.503 4.527 0.001 0.000 0.297 65 F C -0.788 174.937 175.800 -0.126 0.000 1.113 65 F CA 1.632 59.334 58.000 -0.495 0.000 1.218 65 F CB -0.878 37.735 39.000 -0.645 0.000 0.984 65 F HN 0.285 nan 8.300 nan 0.000 0.472 66 P HA -0.167 nan 4.420 nan 0.000 0.218 66 P C 0.976 178.276 177.300 -0.001 0.000 1.149 66 P CA 1.703 64.836 63.100 0.056 0.000 0.817 66 P CB -0.174 31.558 31.700 0.053 0.000 0.785 67 E N -1.080 119.145 120.200 0.041 0.000 2.106 67 E HA -0.159 4.191 4.350 0.001 0.000 0.192 67 E C 1.868 178.485 176.600 0.029 0.000 0.984 67 E CA 0.758 57.178 56.400 0.035 0.000 0.806 67 E CB -0.586 29.155 29.700 0.069 0.000 0.750 67 E HN 0.173 nan 8.360 nan 0.000 0.458 68 F N 1.381 121.281 119.950 -0.083 0.000 2.186 68 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 68 F C 1.850 177.524 175.800 -0.211 0.000 1.090 68 F CA 1.071 59.002 58.000 -0.116 0.000 1.307 68 F CB -0.056 38.952 39.000 0.014 0.000 1.019 68 F HN -0.084 nan 8.300 nan 0.000 0.489 69 L N -0.781 120.287 121.223 -0.258 0.000 2.079 69 L HA -0.261 4.080 4.340 0.001 0.000 0.210 69 L C 2.315 178.992 176.870 -0.321 0.000 1.081 69 L CA 1.832 56.434 54.840 -0.396 0.000 0.752 69 L CB -1.277 40.552 42.059 -0.383 0.000 0.896 69 L HN 0.099 nan 8.230 nan 0.000 0.433 70 T N -0.610 113.814 114.554 -0.217 0.000 2.821 70 T HA -0.206 4.145 4.350 0.001 0.000 0.267 70 T C 1.867 176.446 174.700 -0.202 0.000 1.046 70 T CA 1.194 63.192 62.100 -0.169 0.000 1.139 70 T CB -0.106 68.701 68.868 -0.103 0.000 0.871 70 T HN 0.255 nan 8.240 nan 0.000 0.454 71 M N 0.555 119.996 119.600 -0.264 0.000 2.117 71 M HA -0.089 4.392 4.480 0.001 0.000 0.262 71 M C 2.088 178.182 176.300 -0.344 0.000 1.065 71 M CA 1.642 56.764 55.300 -0.296 0.000 1.114 71 M CB -0.212 32.181 32.600 -0.345 0.000 1.361 71 M HN 0.276 nan 8.290 nan 0.000 0.408 72 M N -0.521 118.792 119.600 -0.479 0.000 2.099 72 M HA -0.101 4.379 4.480 0.001 0.000 0.262 72 M C 2.383 178.563 176.300 -0.200 0.000 1.067 72 M CA 1.611 56.698 55.300 -0.356 0.000 1.124 72 M CB -1.008 31.369 32.600 -0.372 0.000 1.353 72 M HN 0.394 nan 8.290 nan 0.000 0.410 73 A N 1.086 123.791 122.820 -0.191 0.000 1.948 73 A HA -0.191 4.129 4.320 0.001 0.000 0.220 73 A C 2.263 179.793 177.584 -0.091 0.000 1.177 73 A CA 1.857 53.824 52.037 -0.116 0.000 0.636 73 A CB -0.694 18.238 19.000 -0.113 0.000 0.815 73 A HN 0.497 nan 8.150 nan 0.000 0.449 74 R N -1.251 119.185 120.500 -0.107 0.000 2.161 74 R HA 0.033 4.373 4.340 0.001 0.000 0.213 74 R C 1.736 177.993 176.300 -0.071 0.000 1.055 74 R CA 0.980 57.032 56.100 -0.080 0.000 0.996 74 R CB -0.020 30.231 30.300 -0.082 0.000 0.901 74 R HN 0.291 nan 8.270 nan 0.000 0.456 75 K N -0.442 119.905 120.400 -0.089 0.000 2.202 75 K HA 0.141 4.462 4.320 0.001 0.000 0.201 75 K C 1.767 178.341 176.600 -0.044 0.000 1.051 75 K CA 0.714 56.961 56.287 -0.066 0.000 0.977 75 K CB 0.244 32.694 32.500 -0.084 0.000 0.792 75 K HN 0.059 nan 8.250 nan 0.000 0.469 76 M N 0.947 120.517 119.600 -0.050 0.000 2.002 76 M HA 0.038 4.519 4.480 0.001 0.000 0.207 76 M C 1.176 177.468 176.300 -0.014 0.000 1.302 76 M CA 0.501 55.788 55.300 -0.023 0.000 1.106 76 M CB -0.952 31.637 32.600 -0.018 0.000 1.009 76 M HN -0.081 nan 8.290 nan 0.000 0.430 77 K N 0.434 120.827 120.400 -0.011 0.000 1.867 77 K HA -0.279 4.041 4.320 0.001 0.000 0.140 77 K C -0.209 176.393 176.600 0.004 0.000 1.408 77 K CA 2.477 58.763 56.287 -0.001 0.000 0.461 77 K CB -1.283 31.214 32.500 -0.006 0.000 0.594 77 K HN 0.832 nan 8.250 nan 0.000 0.888 78 D N -3.580 116.822 120.400 0.003 0.000 4.389 78 D HA 0.408 5.048 4.640 0.001 0.000 0.260 78 D C 0.166 176.469 176.300 0.005 0.000 1.677 78 D CA 0.442 54.444 54.000 0.004 0.000 1.046 78 D CB -0.403 40.397 40.800 -0.000 0.000 1.482 78 D HN 0.829 nan 8.370 nan 0.000 0.644 79 T N -0.994 113.563 114.554 0.004 0.000 0.541 79 T HA -0.135 4.216 4.350 0.001 0.000 0.774 79 T C -1.322 173.382 174.700 0.007 0.000 0.992 79 T CA 1.180 63.283 62.100 0.004 0.000 4.077 79 T CB -1.557 67.312 68.868 0.001 0.000 2.303 79 T HN 0.872 nan 8.240 nan 0.000 0.398 80 D N 0.822 121.225 120.400 0.006 0.000 3.688 80 D HA -0.120 4.520 4.640 0.001 0.000 0.214 80 D C 1.058 177.365 176.300 0.012 0.000 1.071 80 D CA 2.750 56.755 54.000 0.007 0.000 1.124 80 D CB -1.189 39.614 40.800 0.004 0.000 0.760 80 D HN 1.845 nan 8.370 nan 0.000 0.383 81 S N 1.522 117.230 115.700 0.013 0.000 3.467 81 S HA -0.425 4.045 4.470 0.001 0.000 0.248 81 S C 0.831 175.446 174.600 0.025 0.000 1.578 81 S CA 2.315 60.526 58.200 0.018 0.000 3.513 81 S CB -1.218 61.993 63.200 0.019 0.000 0.732 81 S HN 1.168 nan 8.310 nan 0.000 0.470 82 E N 0.535 120.753 120.200 0.030 0.000 3.964 82 E HA -0.242 4.108 4.350 0.001 0.000 0.215 82 E C -0.100 176.532 176.600 0.053 0.000 1.473 82 E CA 1.636 58.060 56.400 0.040 0.000 2.344 82 E CB -1.198 28.521 29.700 0.030 0.000 2.114 82 E HN 1.475 nan 8.360 nan 0.000 0.475 83 E N -0.833 119.407 120.200 0.067 0.000 2.328 83 E HA -0.243 4.107 4.350 0.001 0.000 0.233 83 E C -0.599 176.058 176.600 0.095 0.000 1.219 83 E CA 1.511 57.963 56.400 0.087 0.000 0.717 83 E CB -0.804 28.936 29.700 0.066 0.000 1.210 83 E HN 0.336 nan 8.360 nan 0.000 0.381 84 E N -0.933 119.332 120.200 0.108 0.000 3.105 84 E HA 0.322 4.672 4.350 0.001 0.000 0.198 84 E C 1.000 177.701 176.600 0.168 0.000 0.976 84 E CA -0.082 56.388 56.400 0.115 0.000 1.219 84 E CB 0.105 29.852 29.700 0.078 0.000 1.081 84 E HN 0.368 nan 8.360 nan 0.000 0.464 85 I N 0.105 120.811 120.570 0.226 0.000 2.530 85 I HA -0.273 3.898 4.170 0.001 0.000 0.257 85 I C 2.199 178.571 176.117 0.425 0.000 1.179 85 I CA 0.748 62.262 61.300 0.357 0.000 1.440 85 I CB 0.006 38.224 38.000 0.362 0.000 1.087 85 I HN 0.147 nan 8.210 nan 0.000 0.440 86 R N 1.464 122.167 120.500 0.339 0.000 2.105 86 R HA -0.203 4.137 4.340 0.001 0.000 0.239 86 R C 1.933 178.332 176.300 0.166 0.000 1.135 86 R CA 1.698 57.931 56.100 0.223 0.000 0.967 86 R CB -0.284 30.043 30.300 0.045 0.000 0.861 86 R HN 0.410 nan 8.270 nan 0.000 0.442 87 E N -0.796 119.484 120.200 0.133 0.000 2.072 87 E HA -0.097 4.254 4.350 0.001 0.000 0.190 87 E C 1.931 178.583 176.600 0.086 0.000 0.982 87 E CA 1.021 57.468 56.400 0.078 0.000 0.803 87 E CB -0.158 29.576 29.700 0.057 0.000 0.755 87 E HN 0.464 nan 8.360 nan 0.000 0.453 88 A N 1.180 124.107 122.820 0.178 0.000 1.877 88 A HA -0.201 4.119 4.320 0.001 0.000 0.216 88 A C 1.989 179.673 177.584 0.167 0.000 1.186 88 A CA 1.155 53.331 52.037 0.232 0.000 0.620 88 A CB -0.784 18.493 19.000 0.462 0.000 0.822 88 A HN 0.327 nan 8.150 nan 0.000 0.443 89 F N 0.830 120.693 119.950 -0.145 0.000 2.126 89 F HA -0.187 4.341 4.527 0.001 0.000 0.299 89 F C 2.245 177.953 175.800 -0.154 0.000 1.096 89 F CA 2.123 59.818 58.000 -0.508 0.000 1.255 89 F CB -0.204 38.526 39.000 -0.450 0.000 0.997 89 F HN 0.214 nan 8.300 nan 0.000 0.479 90 R N 0.596 121.036 120.500 -0.100 0.000 2.152 90 R HA -0.100 4.241 4.340 0.001 0.000 0.232 90 R C 1.944 178.109 176.300 -0.224 0.000 1.117 90 R CA 1.672 57.666 56.100 -0.177 0.000 0.981 90 R CB -1.231 29.026 30.300 -0.071 0.000 0.870 90 R HN 0.283 nan 8.270 nan 0.000 0.451 91 V N 0.347 120.117 119.914 -0.241 0.000 2.469 91 V HA -0.219 3.902 4.120 0.001 0.000 0.251 91 V C 1.790 177.602 176.094 -0.471 0.000 1.064 91 V CA 1.919 64.004 62.300 -0.360 0.000 1.066 91 V CB -0.570 30.999 31.823 -0.424 0.000 0.667 91 V HN 0.217 nan 8.190 nan 0.000 0.461 92 F N -0.208 119.582 119.950 -0.265 0.000 2.179 92 F HA 0.073 4.601 4.527 0.002 0.000 0.292 92 F C 1.477 177.063 175.800 -0.357 0.000 1.089 92 F CA 0.976 58.807 58.000 -0.283 0.000 1.295 92 F CB -0.089 38.730 39.000 -0.300 0.000 1.041 92 F HN 0.099 nan 8.300 nan 0.000 0.487 93 D N 0.886 121.065 120.400 -0.369 0.000 2.608 93 D HA 0.032 4.672 4.640 0.001 0.000 0.224 93 D C 1.133 177.301 176.300 -0.220 0.000 1.123 93 D CA 0.163 53.928 54.000 -0.391 0.000 1.030 93 D CB 0.031 40.368 40.800 -0.772 0.000 1.093 93 D HN -0.033 nan 8.370 nan 0.000 0.497 94 K N 0.980 121.285 120.400 -0.159 0.000 2.147 94 K HA -0.119 4.202 4.320 0.001 0.000 0.205 94 K C 1.012 177.557 176.600 -0.092 0.000 1.049 94 K CA 0.991 57.191 56.287 -0.145 0.000 0.936 94 K CB 0.063 32.462 32.500 -0.169 0.000 0.722 94 K HN 0.492 nan 8.250 nan 0.000 0.446 95 D N -0.736 119.628 120.400 -0.059 0.000 2.339 95 D HA 0.028 4.669 4.640 0.001 0.000 0.217 95 D C 1.049 177.339 176.300 -0.016 0.000 1.050 95 D CA 0.648 54.632 54.000 -0.026 0.000 0.856 95 D CB -0.016 40.783 40.800 -0.002 0.000 0.922 95 D HN 0.219 nan 8.370 nan 0.000 0.518 96 G N 2.031 110.811 108.800 -0.034 0.000 2.166 96 G HA2 -0.404 3.557 3.960 0.001 0.000 0.260 96 G HA3 -0.404 3.557 3.960 0.001 0.000 0.260 96 G C 0.870 175.791 174.900 0.034 0.000 0.986 96 G CA 0.582 45.674 45.100 -0.014 0.000 0.683 96 G HN 0.587 nan 8.290 nan 0.000 0.527 97 N N 0.553 119.294 118.700 0.069 0.000 2.461 97 N HA 0.302 5.042 4.740 0.001 0.000 0.188 97 N C 1.693 177.329 175.510 0.211 0.000 1.134 97 N CA 1.217 54.350 53.050 0.138 0.000 0.878 97 N CB -0.356 38.224 38.487 0.156 0.000 0.972 97 N HN 1.673 nan 8.380 nan 0.000 0.456 98 G N -1.301 107.597 108.800 0.163 0.000 2.176 98 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 98 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 98 G C -0.651 174.178 174.900 -0.119 0.000 0.986 98 G CA 0.232 45.372 45.100 0.067 0.000 0.643 98 G HN 0.424 nan 8.290 nan 0.000 0.522 99 Y N -0.271 120.164 120.300 0.226 0.000 2.386 99 Y HA 0.616 5.167 4.550 0.001 0.000 0.334 99 Y C 0.530 176.469 175.900 0.064 0.000 1.002 99 Y CA -1.157 57.061 58.100 0.195 0.000 1.068 99 Y CB 1.406 39.933 38.460 0.111 0.000 1.203 99 Y HN 0.095 nan 8.280 nan 0.000 0.443 100 I N 3.741 124.410 120.570 0.165 0.000 2.379 100 I HA 0.180 4.350 4.170 0.001 0.000 0.290 100 I C 0.408 176.582 176.117 0.095 0.000 1.063 100 I CA -0.166 61.150 61.300 0.026 0.000 1.351 100 I CB 0.531 38.502 38.000 -0.049 0.000 1.410 100 I HN 0.638 nan 8.210 nan 0.000 0.505 101 S N 4.965 120.710 115.700 0.075 0.000 2.652 101 S HA 0.479 4.949 4.470 0.001 0.000 0.270 101 S C 1.250 175.884 174.600 0.056 0.000 1.243 101 S CA -0.225 58.016 58.200 0.068 0.000 0.999 101 S CB 1.818 65.050 63.200 0.054 0.000 0.973 101 S HN 0.688 nan 8.310 nan 0.000 0.544 102 A N 1.752 124.601 122.820 0.048 0.000 1.917 102 A HA 0.060 4.380 4.320 0.001 0.000 0.219 102 A C 2.381 179.996 177.584 0.052 0.000 1.182 102 A CA 2.045 54.109 52.037 0.044 0.000 0.633 102 A CB -1.715 17.304 19.000 0.033 0.000 0.819 102 A HN 1.401 nan 8.150 nan 0.000 0.448 103 A N -0.498 122.351 122.820 0.050 0.000 1.930 103 A HA -0.146 4.175 4.320 0.001 0.000 0.217 103 A C 1.914 179.555 177.584 0.095 0.000 1.175 103 A CA 1.619 53.691 52.037 0.059 0.000 0.627 103 A CB -0.471 18.557 19.000 0.047 0.000 0.815 103 A HN 0.648 nan 8.150 nan 0.000 0.443 104 E N -0.840 119.412 120.200 0.087 0.000 2.077 104 E HA -0.175 4.175 4.350 0.001 0.000 0.193 104 E C 1.921 178.604 176.600 0.138 0.000 0.989 104 E CA 1.198 57.657 56.400 0.097 0.000 0.800 104 E CB -0.208 29.519 29.700 0.046 0.000 0.746 104 E HN 0.487 nan 8.360 nan 0.000 0.452 105 L N 1.342 122.642 121.223 0.128 0.000 2.056 105 L HA -0.123 4.218 4.340 0.001 0.000 0.207 105 L C 2.311 179.267 176.870 0.144 0.000 1.078 105 L CA 1.676 56.613 54.840 0.162 0.000 0.749 105 L CB -0.383 41.733 42.059 0.096 0.000 0.901 105 L HN -0.076 nan 8.230 nan 0.000 0.433 106 R N -1.718 118.846 120.500 0.107 0.000 2.127 106 R HA -0.249 4.091 4.340 0.001 0.000 0.238 106 R C 2.471 178.836 176.300 0.108 0.000 1.134 106 R CA 1.439 57.590 56.100 0.083 0.000 0.975 106 R CB -0.526 29.803 30.300 0.050 0.000 0.865 106 R HN 0.549 nan 8.270 nan 0.000 0.447 107 H N 0.335 119.421 119.070 0.026 0.000 2.321 107 H HA -0.077 4.479 4.556 0.001 0.000 0.300 107 H C 1.931 177.260 175.328 0.003 0.000 1.087 107 H CA 1.972 58.025 56.048 0.008 0.000 1.319 107 H CB -0.159 29.604 29.762 0.001 0.000 1.379 107 H HN 0.092 nan 8.280 nan 0.000 0.501 108 V N 1.100 121.141 119.914 0.212 0.000 2.295 108 V HA -0.276 3.845 4.120 0.001 0.000 0.246 108 V C 2.800 178.948 176.094 0.090 0.000 1.049 108 V CA 1.770 64.133 62.300 0.105 0.000 1.024 108 V CB -0.508 31.358 31.823 0.072 0.000 0.648 108 V HN 0.338 nan 8.190 nan 0.000 0.447 109 M N -0.357 119.301 119.600 0.097 0.000 2.159 109 M HA -0.131 4.350 4.480 0.001 0.000 0.263 109 M C 2.251 178.570 176.300 0.032 0.000 1.063 109 M CA 1.839 57.174 55.300 0.057 0.000 1.110 109 M CB -1.827 30.807 32.600 0.057 0.000 1.374 109 M HN 0.376 nan 8.290 nan 0.000 0.411 110 T N 1.029 115.603 114.554 0.034 0.000 2.821 110 T HA -0.085 4.265 4.350 0.001 0.000 0.267 110 T C 1.734 176.436 174.700 0.004 0.000 1.046 110 T CA 1.148 63.247 62.100 -0.002 0.000 1.139 110 T CB -0.233 68.603 68.868 -0.053 0.000 0.871 110 T HN 0.316 nan 8.240 nan 0.000 0.454 111 N N 1.328 120.057 118.700 0.048 0.000 2.166 111 N HA 0.013 4.753 4.740 0.001 0.000 0.186 111 N C 1.665 177.174 175.510 -0.002 0.000 1.019 111 N CA 0.847 53.921 53.050 0.040 0.000 0.856 111 N CB -0.389 38.141 38.487 0.073 0.000 0.993 111 N HN 0.370 nan 8.380 nan 0.000 0.426 112 L N -0.464 120.753 121.223 -0.011 0.000 2.551 112 L HA 0.067 4.408 4.340 0.001 0.000 0.228 112 L C 1.348 178.196 176.870 -0.036 0.000 1.153 112 L CA 0.548 55.363 54.840 -0.041 0.000 0.851 112 L CB -0.250 41.779 42.059 -0.051 0.000 0.959 112 L HN 0.261 nan 8.230 nan 0.000 0.451 113 G N -0.856 107.931 108.800 -0.022 0.000 2.159 113 G HA2 -0.185 3.776 3.960 0.001 0.000 0.227 113 G HA3 -0.185 3.776 3.960 0.001 0.000 0.227 113 G C 0.037 174.927 174.900 -0.017 0.000 0.986 113 G CA -0.385 44.702 45.100 -0.021 0.000 0.651 113 G HN 0.262 nan 8.290 nan 0.000 0.523 114 E N 0.722 120.915 120.200 -0.012 0.000 2.277 114 E HA 0.501 4.852 4.350 0.001 0.000 0.274 114 E C 0.303 176.902 176.600 -0.003 0.000 1.022 114 E CA -0.367 56.030 56.400 -0.005 0.000 0.853 114 E CB 1.091 30.791 29.700 0.001 0.000 1.086 114 E HN 0.678 nan 8.360 nan 0.000 0.397 115 K N 1.802 122.201 120.400 -0.002 0.000 2.425 115 K HA 0.533 4.854 4.320 0.001 0.000 0.259 115 K C -0.740 175.861 176.600 0.003 0.000 0.978 115 K CA -0.738 55.548 56.287 -0.002 0.000 0.883 115 K CB 0.922 33.419 32.500 -0.006 0.000 1.110 115 K HN 0.059 nan 8.250 nan 0.000 0.436 116 L N 2.070 123.298 121.223 0.007 0.000 2.334 116 L HA 0.397 4.738 4.340 0.001 0.000 0.272 116 L C 0.555 177.430 176.870 0.008 0.000 1.020 116 L CA -0.190 54.657 54.840 0.011 0.000 0.812 116 L CB 1.933 44.003 42.059 0.018 0.000 1.264 116 L HN 0.861 nan 8.230 nan 0.000 0.439 117 T N -2.992 111.567 114.554 0.008 0.000 2.828 117 T HA 0.160 4.511 4.350 0.001 0.000 0.290 117 T C 0.645 175.351 174.700 0.010 0.000 1.019 117 T CA -0.571 61.533 62.100 0.007 0.000 1.031 117 T CB 0.632 69.504 68.868 0.006 0.000 1.001 117 T HN 0.530 nan 8.240 nan 0.000 0.531 118 D N 0.146 120.551 120.400 0.009 0.000 2.149 118 D HA -0.086 4.555 4.640 0.001 0.000 0.198 118 D C 1.885 178.192 176.300 0.011 0.000 0.990 118 D CA 1.263 55.270 54.000 0.011 0.000 0.839 118 D CB -0.266 40.539 40.800 0.008 0.000 0.948 118 D HN 0.767 nan 8.370 nan 0.000 0.460 119 E N 1.065 121.271 120.200 0.010 0.000 2.077 119 E HA -0.165 4.185 4.350 0.001 0.000 0.193 119 E C 1.761 178.368 176.600 0.011 0.000 0.989 119 E CA 1.221 57.627 56.400 0.009 0.000 0.800 119 E CB -0.115 29.590 29.700 0.008 0.000 0.746 119 E HN 0.341 nan 8.360 nan 0.000 0.452 120 E N -0.668 119.539 120.200 0.012 0.000 2.077 120 E HA -0.132 4.218 4.350 0.001 0.000 0.193 120 E C 2.109 178.719 176.600 0.017 0.000 0.989 120 E CA 1.319 57.728 56.400 0.014 0.000 0.800 120 E CB 0.048 29.757 29.700 0.014 0.000 0.746 120 E HN 0.122 nan 8.360 nan 0.000 0.452 121 V N 1.808 121.733 119.914 0.019 0.000 2.295 121 V HA -0.248 3.873 4.120 0.001 0.000 0.246 121 V C 1.663 177.769 176.094 0.021 0.000 1.049 121 V CA 1.920 64.235 62.300 0.024 0.000 1.024 121 V CB -0.460 31.380 31.823 0.028 0.000 0.648 121 V HN 0.199 nan 8.190 nan 0.000 0.447 122 D N -0.220 120.190 120.400 0.018 0.000 2.149 122 D HA -0.204 4.437 4.640 0.001 0.000 0.198 122 D C 2.157 178.465 176.300 0.014 0.000 0.990 122 D CA 1.527 55.537 54.000 0.016 0.000 0.839 122 D CB -0.189 40.619 40.800 0.014 0.000 0.948 122 D HN 0.634 nan 8.370 nan 0.000 0.460 123 E N 0.031 120.238 120.200 0.012 0.000 2.085 123 E HA -0.180 4.170 4.350 0.001 0.000 0.194 123 E C 2.098 178.702 176.600 0.008 0.000 0.994 123 E CA 0.855 57.261 56.400 0.009 0.000 0.801 123 E CB -0.020 29.686 29.700 0.010 0.000 0.743 123 E HN 0.224 nan 8.360 nan 0.000 0.453 124 M N 0.206 119.812 119.600 0.010 0.000 2.117 124 M HA -0.162 4.318 4.480 0.001 0.000 0.262 124 M C 2.338 178.637 176.300 -0.002 0.000 1.065 124 M CA 1.357 56.660 55.300 0.005 0.000 1.114 124 M CB -0.229 32.378 32.600 0.012 0.000 1.361 124 M HN 0.212 nan 8.290 nan 0.000 0.408 125 I N -0.478 120.096 120.570 0.006 0.000 2.394 125 I HA -0.251 3.920 4.170 0.001 0.000 0.251 125 I C 2.360 178.484 176.117 0.012 0.000 1.136 125 I CA 1.077 62.384 61.300 0.011 0.000 1.425 125 I CB -0.423 37.591 38.000 0.024 0.000 1.079 125 I HN 0.261 nan 8.210 nan 0.000 0.425 126 R N 0.772 121.278 120.500 0.009 0.000 2.241 126 R HA -0.140 4.201 4.340 0.001 0.000 0.224 126 R C 1.815 178.115 176.300 -0.001 0.000 1.101 126 R CA 0.837 56.941 56.100 0.007 0.000 0.995 126 R CB -0.174 30.130 30.300 0.006 0.000 0.870 126 R HN 0.514 nan 8.270 nan 0.000 0.463 127 E N -0.112 120.084 120.200 -0.007 0.000 2.204 127 E HA -0.124 4.226 4.350 0.001 0.000 0.194 127 E C 1.447 178.033 176.600 -0.023 0.000 0.989 127 E CA 1.199 57.589 56.400 -0.018 0.000 0.824 127 E CB 0.155 29.840 29.700 -0.025 0.000 0.756 127 E HN 0.321 nan 8.360 nan 0.000 0.477 128 A N 0.731 123.543 122.820 -0.013 0.000 2.287 128 A HA 0.018 4.338 4.320 0.001 0.000 0.214 128 A C 0.555 178.145 177.584 0.010 0.000 1.228 128 A CA -0.274 51.756 52.037 -0.011 0.000 0.939 128 A CB 0.539 19.539 19.000 -0.000 0.000 0.992 128 A HN 0.014 nan 8.150 nan 0.000 0.502 129 D N 1.194 121.606 120.400 0.021 0.000 2.470 129 D HA 0.208 4.849 4.640 0.001 0.000 0.226 129 D C 1.028 177.345 176.300 0.028 0.000 1.196 129 D CA -0.285 53.737 54.000 0.037 0.000 0.979 129 D CB -0.060 40.765 40.800 0.042 0.000 1.059 129 D HN 0.140 nan 8.370 nan 0.000 0.515 130 I N 2.293 122.878 120.570 0.024 0.000 2.202 130 I HA -0.173 3.998 4.170 0.001 0.000 0.242 130 I C 1.742 177.873 176.117 0.024 0.000 1.091 130 I CA 1.063 62.373 61.300 0.016 0.000 1.368 130 I CB -0.972 37.033 38.000 0.008 0.000 1.058 130 I HN 0.465 nan 8.210 nan 0.000 0.410 131 D N 0.313 120.736 120.400 0.037 0.000 2.340 131 D HA 0.087 4.728 4.640 0.001 0.000 0.220 131 D C 1.526 177.848 176.300 0.037 0.000 1.039 131 D CA 0.709 54.733 54.000 0.039 0.000 0.866 131 D CB -0.328 40.504 40.800 0.052 0.000 0.913 131 D HN 0.407 nan 8.370 nan 0.000 0.523 132 G N 1.934 110.756 108.800 0.036 0.000 2.160 132 G HA2 -0.309 3.651 3.960 0.001 0.000 0.251 132 G HA3 -0.309 3.651 3.960 0.001 0.000 0.251 132 G C 0.483 175.401 174.900 0.030 0.000 1.008 132 G CA 0.499 45.616 45.100 0.029 0.000 0.724 132 G HN 0.561 nan 8.290 nan 0.000 0.514 133 D N -0.285 120.141 120.400 0.042 0.000 2.328 133 D HA 0.342 4.982 4.640 0.001 0.000 0.221 133 D C 1.750 178.069 176.300 0.031 0.000 1.072 133 D CA 0.467 54.486 54.000 0.032 0.000 0.850 133 D CB -0.613 40.208 40.800 0.036 0.000 0.922 133 D HN 1.540 nan 8.370 nan 0.000 0.516 134 G N 0.063 108.887 108.800 0.040 0.000 2.148 134 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 134 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 134 G C -0.051 174.883 174.900 0.056 0.000 0.981 134 G CA 0.442 45.564 45.100 0.037 0.000 0.670 134 G HN 0.532 nan 8.290 nan 0.000 0.528 135 Q N -1.423 118.431 119.800 0.090 0.000 2.495 135 Q HA 0.668 5.008 4.340 0.001 0.000 0.287 135 Q C -0.947 175.158 176.000 0.175 0.000 1.078 135 Q CA -1.096 54.791 55.803 0.142 0.000 0.793 135 Q CB 2.921 31.783 28.738 0.206 0.000 1.459 135 Q HN 0.206 nan 8.270 nan 0.000 0.422 136 V N 2.822 122.852 119.914 0.194 0.000 2.334 136 V HA 0.224 4.345 4.120 0.001 0.000 0.281 136 V C -0.261 176.003 176.094 0.284 0.000 1.016 136 V CA -0.817 61.606 62.300 0.205 0.000 0.832 136 V CB 0.724 32.656 31.823 0.181 0.000 0.999 136 V HN 0.755 nan 8.190 nan 0.000 0.439 137 N N 3.569 122.371 118.700 0.169 0.000 2.413 137 N HA 0.096 4.836 4.740 0.001 0.000 0.266 137 N C 0.835 176.286 175.510 -0.097 0.000 1.238 137 N CA -0.524 52.510 53.050 -0.026 0.000 0.972 137 N CB 0.581 38.947 38.487 -0.201 0.000 1.210 137 N HN 0.440 nan 8.380 nan 0.000 0.547 138 Y N -0.374 119.584 120.300 -0.570 0.000 2.145 138 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 138 Y C 2.339 178.023 175.900 -0.361 0.000 1.145 138 Y CA 2.394 59.933 58.100 -0.934 0.000 1.148 138 Y CB -0.283 37.675 38.460 -0.837 0.000 0.981 138 Y HN 0.847 nan 8.280 nan 0.000 0.507 139 E N -0.018 120.045 120.200 -0.230 0.000 2.085 139 E HA -0.269 4.082 4.350 0.001 0.000 0.194 139 E C 1.973 178.474 176.600 -0.166 0.000 0.994 139 E CA 1.860 58.144 56.400 -0.194 0.000 0.801 139 E CB -0.202 29.450 29.700 -0.080 0.000 0.743 139 E HN 0.676 nan 8.360 nan 0.000 0.453 140 E N -0.412 119.732 120.200 -0.093 0.000 2.077 140 E HA -0.180 4.171 4.350 0.001 0.000 0.193 140 E C 1.831 178.408 176.600 -0.039 0.000 0.989 140 E CA 1.086 57.462 56.400 -0.040 0.000 0.800 140 E CB -0.242 29.471 29.700 0.023 0.000 0.746 140 E HN 0.318 nan 8.360 nan 0.000 0.452 141 F N 0.878 120.708 119.950 -0.200 0.000 2.134 141 F HA -0.208 4.319 4.527 0.001 0.000 0.299 141 F C 2.047 177.695 175.800 -0.253 0.000 1.097 141 F CA 1.003 58.897 58.000 -0.178 0.000 1.264 141 F CB -0.057 38.865 39.000 -0.130 0.000 1.001 141 F HN -0.188 nan 8.300 nan 0.000 0.479 142 V N 0.314 120.054 119.914 -0.291 0.000 2.358 142 V HA -0.268 3.852 4.120 0.001 0.000 0.246 142 V C 2.433 178.382 176.094 -0.242 0.000 1.047 142 V CA 1.792 63.892 62.300 -0.332 0.000 1.035 142 V CB -0.678 30.902 31.823 -0.405 0.000 0.658 142 V HN 0.319 nan 8.190 nan 0.000 0.452 143 Q N -0.700 118.986 119.800 -0.190 0.000 2.096 143 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 143 Q C 2.189 178.101 176.000 -0.147 0.000 0.982 143 Q CA 2.010 57.730 55.803 -0.137 0.000 0.850 143 Q CB -0.551 28.128 28.738 -0.098 0.000 0.901 143 Q HN 0.630 nan 8.270 nan 0.000 0.422 144 M N -0.524 118.969 119.600 -0.179 0.000 2.267 144 M HA -0.146 4.335 4.480 0.001 0.000 0.263 144 M C 1.589 177.763 176.300 -0.211 0.000 1.063 144 M CA 1.089 56.279 55.300 -0.183 0.000 1.090 144 M CB 0.100 32.579 32.600 -0.203 0.000 1.392 144 M HN 0.111 nan 8.290 nan 0.000 0.422 145 M N -0.339 119.098 119.600 -0.271 0.000 2.254 145 M HA -0.064 4.417 4.480 0.001 0.000 0.265 145 M C 1.995 178.212 176.300 -0.139 0.000 1.066 145 M CA 1.786 56.945 55.300 -0.235 0.000 1.123 145 M CB -1.316 31.126 32.600 -0.263 0.000 1.388 145 M HN 0.408 nan 8.290 nan 0.000 0.425 146 T N -2.409 112.072 114.554 -0.121 0.000 3.060 146 T HA 0.467 4.818 4.350 0.001 0.000 0.249 146 T C 0.883 175.542 174.700 -0.069 0.000 1.079 146 T CA 0.147 62.198 62.100 -0.082 0.000 1.013 146 T CB -0.103 68.723 68.868 -0.070 0.000 0.975 146 T HN 0.207 nan 8.240 nan 0.000 0.518 147 A N 2.366 125.140 122.820 -0.077 0.000 2.280 147 A HA 0.592 4.913 4.320 0.001 0.000 0.268 147 A C 0.523 178.076 177.584 -0.051 0.000 1.111 147 A CA -0.566 51.435 52.037 -0.061 0.000 0.814 147 A CB 0.085 19.046 19.000 -0.064 0.000 1.093 147 A HN 0.767 nan 8.150 nan 0.000 0.498 148 K N 0.000 120.375 120.400 -0.042 0.000 2.780 148 K HA 0.000 4.321 4.320 0.001 0.000 0.191 148 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 148 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543