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 1z7x_1_X DATA FIRST_RESID 2 DATA SEQUENCE ESRAKKFQRQ HMDSDSSPSS SSTYcNQMMR RRNMTQGRcK PVNTFVHEPL DATA SEQUENCE VDVQNVcFQE KVTcKNGQGN cYKSNSSMHI TDcRLTNGSR YPNcAYRTSP DATA SEQUENCE KERHIIVAcE GSPYVPVHFD ASVEDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.034 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.715 29.700 0.025 0.000 0.812 3 S N 3.508 119.232 115.700 0.040 0.000 2.573 3 S HA 0.213 4.682 4.470 -0.000 0.000 0.277 3 S C 1.213 175.850 174.600 0.061 0.000 1.346 3 S CA -0.749 57.477 58.200 0.045 0.000 1.034 3 S CB 1.204 64.430 63.200 0.043 0.000 0.879 3 S HN 0.559 nan 8.310 nan 0.000 0.528 4 R N 1.200 121.739 120.500 0.064 0.000 2.200 4 R HA -0.076 4.263 4.340 -0.000 0.000 0.234 4 R C 2.272 178.651 176.300 0.133 0.000 1.127 4 R CA 1.286 57.444 56.100 0.096 0.000 0.989 4 R CB -1.693 28.660 30.300 0.087 0.000 0.869 4 R HN 0.850 nan 8.270 nan 0.000 0.459 5 A N 1.498 124.373 122.820 0.092 0.000 1.897 5 A HA -0.115 4.204 4.320 -0.000 0.000 0.215 5 A C 1.929 179.602 177.584 0.148 0.000 1.181 5 A CA 1.078 53.172 52.037 0.096 0.000 0.620 5 A CB -0.087 18.933 19.000 0.033 0.000 0.821 5 A HN 0.062 nan 8.150 nan 0.000 0.443 6 K N 0.250 120.714 120.400 0.108 0.000 2.103 6 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 6 K C 1.871 178.535 176.600 0.105 0.000 1.052 6 K CA 1.400 57.747 56.287 0.101 0.000 0.945 6 K CB -0.420 32.118 32.500 0.064 0.000 0.722 6 K HN 0.582 nan 8.250 nan 0.000 0.443 7 K N 0.442 120.903 120.400 0.101 0.000 2.103 7 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 7 K C 2.084 178.731 176.600 0.079 0.000 1.048 7 K CA 1.007 57.336 56.287 0.070 0.000 0.930 7 K CB -0.193 32.351 32.500 0.073 0.000 0.716 7 K HN 0.054 nan 8.250 nan 0.000 0.444 8 F N 1.949 121.937 119.950 0.062 0.000 2.134 8 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 8 F C 2.166 178.026 175.800 0.099 0.000 1.097 8 F CA 1.534 59.618 58.000 0.140 0.000 1.264 8 F CB -0.012 39.073 39.000 0.143 0.000 1.001 8 F HN 0.112 nan 8.300 nan 0.000 0.479 9 Q N 0.005 119.963 119.800 0.262 0.000 2.050 9 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 9 Q C 2.369 178.371 176.000 0.003 0.000 0.980 9 Q CA 1.798 57.693 55.803 0.153 0.000 0.840 9 Q CB -0.460 28.382 28.738 0.174 0.000 0.898 9 Q HN 0.441 nan 8.270 nan 0.000 0.424 10 R N 0.848 121.339 120.500 -0.014 0.000 2.091 10 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 10 R C 1.962 178.188 176.300 -0.124 0.000 1.136 10 R CA 1.687 57.762 56.100 -0.042 0.000 0.959 10 R CB 0.097 30.376 30.300 -0.036 0.000 0.856 10 R HN 0.325 nan 8.270 nan 0.000 0.437 11 Q N -1.843 117.747 119.800 -0.351 0.000 2.376 11 Q HA -0.016 4.323 4.340 -0.000 0.000 0.206 11 Q C 0.841 176.153 176.000 -1.146 0.000 0.921 11 Q CA 0.613 55.985 55.803 -0.718 0.000 0.911 11 Q CB 0.692 28.891 28.738 -0.897 0.000 1.032 11 Q HN 0.583 nan 8.270 nan 0.000 0.510 12 H N -1.829 116.907 119.070 -0.557 0.000 3.457 12 H HA 0.247 4.803 4.556 -0.000 0.000 0.255 12 H C 0.100 175.253 175.328 -0.291 0.000 1.082 12 H CA 0.008 55.638 56.048 -0.697 0.000 1.189 12 H CB 0.972 30.064 29.762 -1.117 0.000 1.511 12 H HN 0.071 nan 8.280 nan 0.000 0.527 13 M N 1.500 121.092 119.600 -0.013 0.000 2.113 13 M HA 0.207 4.687 4.480 -0.000 0.000 0.352 13 M C -0.415 175.986 176.300 0.169 0.000 1.170 13 M CA -0.156 55.211 55.300 0.111 0.000 1.053 13 M CB 1.342 34.021 32.600 0.132 0.000 1.601 13 M HN -0.040 nan 8.290 nan 0.000 0.459 14 D N 1.093 121.590 120.400 0.162 0.000 2.849 14 D HA 0.304 4.943 4.640 -0.000 0.000 0.314 14 D C 0.511 176.934 176.300 0.205 0.000 1.210 14 D CA 0.053 54.150 54.000 0.163 0.000 0.756 14 D CB 0.691 41.603 40.800 0.187 0.000 1.222 14 D HN 0.430 nan 8.370 nan 0.000 0.521 15 S N 0.050 115.837 115.700 0.146 0.000 2.370 15 S HA -0.147 4.322 4.470 -0.000 0.000 0.226 15 S C 1.204 175.874 174.600 0.117 0.000 1.033 15 S CA 0.994 59.275 58.200 0.135 0.000 1.011 15 S CB 0.116 63.378 63.200 0.102 0.000 0.852 15 S HN 0.447 nan 8.310 nan 0.000 0.457 16 D N 1.244 121.697 120.400 0.087 0.000 2.347 16 D HA 0.131 4.771 4.640 -0.000 0.000 0.215 16 D C 0.363 176.677 176.300 0.023 0.000 0.976 16 D CA 0.287 54.315 54.000 0.045 0.000 0.884 16 D CB -0.056 40.762 40.800 0.030 0.000 0.915 16 D HN 0.202 nan 8.370 nan 0.000 0.526 17 S N 0.128 115.858 115.700 0.050 0.000 2.584 17 S HA 0.170 4.640 4.470 -0.000 0.000 0.273 17 S C 0.303 174.782 174.600 -0.202 0.000 1.311 17 S CA -0.568 57.608 58.200 -0.040 0.000 1.034 17 S CB 1.728 64.946 63.200 0.030 0.000 0.939 17 S HN 0.094 nan 8.310 nan 0.000 0.513 18 S N 2.570 118.125 115.700 -0.242 0.000 2.560 18 S HA 0.115 4.585 4.470 -0.000 0.000 0.284 18 S C -1.608 172.676 174.600 -0.527 0.000 1.327 18 S CA -1.052 56.969 58.200 -0.298 0.000 1.055 18 S CB 0.260 63.334 63.200 -0.211 0.000 0.868 18 S HN 0.383 nan 8.310 nan 0.000 0.506 19 P HA -0.032 nan 4.420 nan 0.000 0.216 19 P C 0.204 177.310 177.300 -0.322 0.000 1.150 19 P CA 0.948 63.805 63.100 -0.407 0.000 0.843 19 P CB 0.037 31.560 31.700 -0.296 0.000 0.787 20 S N 0.184 115.732 115.700 -0.253 0.000 4.183 20 S HA 0.154 4.623 4.470 -0.000 0.000 0.195 20 S C 0.235 174.710 174.600 -0.207 0.000 1.421 20 S CA -0.122 57.977 58.200 -0.170 0.000 0.920 20 S CB -1.130 62.003 63.200 -0.111 0.000 1.525 20 S HN 0.065 nan 8.310 nan 0.000 0.447 21 S N 3.199 118.715 115.700 -0.306 0.000 2.558 21 S HA 0.088 4.557 4.470 -0.000 0.000 0.293 21 S C 0.981 175.502 174.600 -0.132 0.000 1.292 21 S CA -0.476 57.510 58.200 -0.356 0.000 1.063 21 S CB 0.361 63.194 63.200 -0.611 0.000 0.831 21 S HN 0.780 nan 8.310 nan 0.000 0.499 22 S N 2.081 117.756 115.700 -0.043 0.000 2.624 22 S HA 0.203 4.673 4.470 -0.000 0.000 0.263 22 S C 1.551 176.186 174.600 0.058 0.000 1.287 22 S CA -0.194 58.013 58.200 0.011 0.000 0.990 22 S CB 0.823 64.036 63.200 0.022 0.000 0.950 22 S HN 0.815 nan 8.310 nan 0.000 0.561 23 S N -0.169 115.561 115.700 0.050 0.000 2.440 23 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 23 S C 1.525 176.179 174.600 0.089 0.000 1.010 23 S CA 1.284 59.524 58.200 0.066 0.000 0.972 23 S CB -1.466 61.761 63.200 0.046 0.000 0.774 23 S HN 1.083 nan 8.310 nan 0.000 0.501 24 T N -3.011 111.594 114.554 0.085 0.000 3.069 24 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 24 T C 1.224 175.973 174.700 0.082 0.000 1.053 24 T CA -0.081 62.063 62.100 0.074 0.000 0.964 24 T CB -0.643 68.248 68.868 0.039 0.000 1.005 24 T HN 0.426 nan 8.240 nan 0.000 0.532 25 Y N 1.513 121.799 120.300 -0.023 0.000 2.128 25 Y HA -0.195 4.355 4.550 -0.001 0.000 0.284 25 Y C 2.426 178.279 175.900 -0.078 0.000 1.154 25 Y CA 1.408 59.471 58.100 -0.063 0.000 1.149 25 Y CB -0.797 37.627 38.460 -0.059 0.000 0.976 25 Y HN 0.341 nan 8.280 nan 0.000 0.505 26 c N 0.943 119.601 118.600 0.096 0.000 2.440 26 c HA -0.163 4.407 4.570 -0.000 0.000 0.278 26 c C 2.458 176.473 174.090 -0.126 0.000 1.295 26 c CA 1.179 57.486 56.329 -0.038 0.000 1.738 26 c CB -1.345 41.238 42.510 0.121 0.000 1.987 26 c HN 0.645 nan 8.230 nan 0.000 0.492 27 N N 0.696 119.414 118.700 0.030 0.000 2.166 27 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 27 N C 1.777 177.260 175.510 -0.046 0.000 1.019 27 N CA 1.132 54.227 53.050 0.076 0.000 0.856 27 N CB -0.660 37.887 38.487 0.100 0.000 0.993 27 N HN 0.695 nan 8.380 nan 0.000 0.426 28 Q N -0.057 119.668 119.800 -0.126 0.000 1.967 28 Q HA -0.062 4.277 4.340 -0.000 0.000 0.202 28 Q C 1.735 177.577 176.000 -0.264 0.000 0.985 28 Q CA 1.198 56.893 55.803 -0.180 0.000 0.839 28 Q CB 0.057 28.667 28.738 -0.213 0.000 0.906 28 Q HN 0.154 nan 8.270 nan 0.000 0.423 29 M N -0.219 119.101 119.600 -0.467 0.000 2.175 29 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 29 M C 2.156 178.293 176.300 -0.272 0.000 1.063 29 M CA 1.172 56.128 55.300 -0.572 0.000 1.119 29 M CB -0.814 31.029 32.600 -1.262 0.000 1.377 29 M HN 0.351 nan 8.290 nan 0.000 0.415 30 M N -0.526 118.942 119.600 -0.220 0.000 2.159 30 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 30 M C 2.183 178.436 176.300 -0.078 0.000 1.063 30 M CA 1.587 56.787 55.300 -0.166 0.000 1.110 30 M CB -1.163 31.114 32.600 -0.539 0.000 1.374 30 M HN 0.269 nan 8.290 nan 0.000 0.411 31 R N -0.464 119.994 120.500 -0.070 0.000 2.062 31 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 31 R C 2.340 178.614 176.300 -0.044 0.000 1.136 31 R CA 1.167 57.249 56.100 -0.029 0.000 0.948 31 R CB -0.181 30.104 30.300 -0.026 0.000 0.845 31 R HN 0.370 nan 8.270 nan 0.000 0.430 32 R N 0.101 120.551 120.500 -0.084 0.000 2.127 32 R HA -0.045 4.294 4.340 -0.000 0.000 0.238 32 R C 1.407 177.673 176.300 -0.056 0.000 1.134 32 R CA 0.927 56.979 56.100 -0.080 0.000 0.975 32 R CB -0.011 30.215 30.300 -0.124 0.000 0.865 32 R HN 0.047 nan 8.270 nan 0.000 0.447 33 R N 0.875 121.347 120.500 -0.046 0.000 2.426 33 R HA 0.109 4.449 4.340 -0.000 0.000 0.263 33 R C -0.194 176.093 176.300 -0.022 0.000 0.961 33 R CA -0.191 55.901 56.100 -0.015 0.000 1.086 33 R CB -0.340 29.993 30.300 0.056 0.000 1.186 33 R HN 0.176 nan 8.270 nan 0.000 0.537 34 N N 0.411 119.101 118.700 -0.016 0.000 2.758 34 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 34 N C 0.020 175.528 175.510 -0.005 0.000 1.076 34 N CA 0.856 53.904 53.050 -0.004 0.000 0.696 34 N CB -1.322 37.162 38.487 -0.006 0.000 0.979 34 N HN 0.345 nan 8.380 nan 0.000 0.550 35 M N -0.860 118.737 119.600 -0.005 0.000 2.484 35 M HA 0.100 4.580 4.480 -0.000 0.000 0.307 35 M C 0.724 177.067 176.300 0.071 0.000 1.149 35 M CA 0.344 55.642 55.300 -0.003 0.000 0.972 35 M CB 0.418 32.977 32.600 -0.069 0.000 1.400 35 M HN 0.228 nan 8.290 nan 0.000 0.508 36 T N -3.452 111.164 114.554 0.103 0.000 3.393 36 T HA 0.339 4.689 4.350 -0.000 0.000 0.298 36 T C -0.064 174.789 174.700 0.255 0.000 1.004 36 T CA -0.471 61.746 62.100 0.196 0.000 0.956 36 T CB 0.162 69.147 68.868 0.195 0.000 1.182 36 T HN 0.201 nan 8.240 nan 0.000 0.497 37 Q N 0.540 120.437 119.800 0.161 0.000 2.307 37 Q HA 0.570 4.909 4.340 -0.000 0.000 0.262 37 Q C 1.182 177.200 176.000 0.029 0.000 0.961 37 Q CA 0.067 55.963 55.803 0.154 0.000 0.882 37 Q CB 1.511 30.298 28.738 0.081 0.000 1.264 37 Q HN 0.491 nan 8.270 nan 0.000 0.446 38 G N 2.764 111.521 108.800 -0.072 0.000 3.444 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 38 G C 0.141 174.503 174.900 -0.895 0.000 1.358 38 G CA -0.070 44.785 45.100 -0.410 0.000 0.880 38 G HN 0.462 nan 8.290 nan 0.000 0.555 39 R N -0.404 119.816 120.500 -0.466 0.000 2.698 39 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 39 R C -0.572 175.739 176.300 0.018 0.000 1.001 39 R CA -0.222 55.693 56.100 -0.309 0.000 0.896 39 R CB 1.108 31.308 30.300 -0.167 0.000 1.218 39 R HN 0.391 nan 8.270 nan 0.000 0.462 40 c N 2.362 121.054 118.600 0.152 0.000 2.624 40 c HA 0.141 4.711 4.570 -0.000 0.000 0.397 40 c C 1.146 175.328 174.090 0.153 0.000 1.331 40 c CA -0.435 56.017 56.329 0.205 0.000 1.716 40 c CB -0.824 41.774 42.510 0.147 0.000 2.452 40 c HN 0.517 nan 8.230 nan 0.000 0.586 41 K N 6.008 126.520 120.400 0.186 0.000 2.436 41 K HA 0.033 4.353 4.320 -0.000 0.000 0.282 41 K C -1.107 175.626 176.600 0.221 0.000 1.044 41 K CA -0.670 55.702 56.287 0.143 0.000 1.028 41 K CB 0.788 33.329 32.500 0.068 0.000 0.919 41 K HN 0.434 nan 8.250 nan 0.000 0.474 42 P HA -0.099 nan 4.420 nan 0.000 0.220 42 P C -0.011 177.386 177.300 0.162 0.000 1.152 42 P CA 0.543 63.713 63.100 0.116 0.000 0.812 42 P CB 0.309 32.045 31.700 0.061 0.000 0.792 43 V N -0.879 119.112 119.914 0.129 0.000 2.932 43 V HA 0.672 4.791 4.120 -0.000 0.000 0.307 43 V C -1.909 174.188 176.094 0.006 0.000 1.147 43 V CA -0.688 61.670 62.300 0.096 0.000 0.951 43 V CB 2.203 34.067 31.823 0.068 0.000 1.031 43 V HN 0.018 nan 8.190 nan 0.000 0.426 44 N N 2.093 120.748 118.700 -0.075 0.000 2.504 44 N HA 0.652 5.391 4.740 -0.000 0.000 0.268 44 N C -1.511 173.786 175.510 -0.356 0.000 1.184 44 N CA -0.247 52.651 53.050 -0.253 0.000 0.875 44 N CB 2.700 40.946 38.487 -0.402 0.000 1.630 44 N HN 0.651 nan 8.380 nan 0.000 0.486 45 T N 2.218 116.429 114.554 -0.571 0.000 2.812 45 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 45 T C -1.111 173.167 174.700 -0.703 0.000 0.990 45 T CA -0.182 61.533 62.100 -0.642 0.000 0.960 45 T CB 0.126 68.385 68.868 -1.015 0.000 0.948 45 T HN 0.252 nan 8.240 nan 0.000 0.438 46 F N 1.824 121.622 119.950 -0.253 0.000 2.422 46 F HA 0.589 5.116 4.527 -0.000 0.000 0.333 46 F C 0.164 175.731 175.800 -0.389 0.000 1.095 46 F CA -0.945 56.904 58.000 -0.251 0.000 1.038 46 F CB 1.347 40.292 39.000 -0.092 0.000 1.156 46 F HN 0.159 nan 8.300 nan 0.000 0.483 47 V N 3.222 123.063 119.914 -0.121 0.000 2.384 47 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 47 V C -0.254 175.745 176.094 -0.159 0.000 1.020 47 V CA -0.861 61.365 62.300 -0.123 0.000 0.850 47 V CB 1.008 32.885 31.823 0.089 0.000 0.987 47 V HN 0.624 nan 8.190 nan 0.000 0.436 48 H N 4.072 123.228 119.070 0.144 0.000 2.553 48 H HA 0.503 5.058 4.556 -0.000 0.000 0.222 48 H C -0.197 175.197 175.328 0.110 0.000 1.779 48 H CA -0.185 55.923 56.048 0.101 0.000 1.241 48 H CB 0.169 29.962 29.762 0.051 0.000 1.647 48 H HN 0.621 nan 8.280 nan 0.000 0.523 49 E N 0.849 121.155 120.200 0.178 0.000 2.408 49 E HA 0.333 4.682 4.350 -0.000 0.000 0.275 49 E C -2.774 173.901 176.600 0.125 0.000 0.935 49 E CA -2.282 54.208 56.400 0.151 0.000 0.775 49 E CB 2.111 31.897 29.700 0.143 0.000 1.277 49 E HN 0.079 nan 8.360 nan 0.000 0.455 50 P HA -0.051 nan 4.420 nan 0.000 0.265 50 P C 1.012 178.373 177.300 0.100 0.000 1.187 50 P CA -0.062 63.092 63.100 0.089 0.000 0.766 50 P CB 0.484 32.227 31.700 0.073 0.000 0.820 51 L N 5.877 127.161 121.223 0.100 0.000 2.043 51 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 51 L C 2.093 179.019 176.870 0.093 0.000 1.075 51 L CA 1.898 56.805 54.840 0.111 0.000 0.752 51 L CB -1.175 40.947 42.059 0.105 0.000 0.891 51 L HN 0.230 nan 8.230 nan 0.000 0.432 52 V N -0.360 119.600 119.914 0.077 0.000 2.490 52 V HA -0.278 3.841 4.120 -0.000 0.000 0.250 52 V C 2.124 178.263 176.094 0.074 0.000 1.061 52 V CA 2.250 64.592 62.300 0.070 0.000 1.064 52 V CB -0.535 31.323 31.823 0.058 0.000 0.670 52 V HN 0.558 nan 8.190 nan 0.000 0.461 53 D N -0.254 120.191 120.400 0.075 0.000 2.117 53 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 53 D C 2.144 178.487 176.300 0.072 0.000 0.987 53 D CA 1.719 55.764 54.000 0.074 0.000 0.829 53 D CB -0.311 40.535 40.800 0.078 0.000 0.961 53 D HN 0.442 nan 8.370 nan 0.000 0.460 54 V N 0.610 120.575 119.914 0.085 0.000 2.358 54 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 54 V C 2.442 178.534 176.094 -0.003 0.000 1.047 54 V CA 1.407 63.754 62.300 0.079 0.000 1.035 54 V CB -0.574 31.358 31.823 0.182 0.000 0.658 54 V HN 0.152 nan 8.190 nan 0.000 0.452 55 Q N 0.194 119.998 119.800 0.006 0.000 2.135 55 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 55 Q C 2.208 178.197 176.000 -0.018 0.000 0.981 55 Q CA 1.664 57.442 55.803 -0.042 0.000 0.856 55 Q CB -0.229 28.525 28.738 0.026 0.000 0.902 55 Q HN 0.623 nan 8.270 nan 0.000 0.425 56 N N -0.154 118.597 118.700 0.085 0.000 2.289 56 N HA -0.119 4.620 4.740 -0.000 0.000 0.184 56 N C 1.689 177.241 175.510 0.069 0.000 1.016 56 N CA 0.807 53.976 53.050 0.198 0.000 0.872 56 N CB -0.253 38.329 38.487 0.160 0.000 0.973 56 N HN 0.066 nan 8.380 nan 0.000 0.433 57 V N 0.824 120.716 119.914 -0.037 0.000 2.439 57 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 57 V C 2.266 178.194 176.094 -0.276 0.000 1.074 57 V CA 1.181 63.435 62.300 -0.076 0.000 1.076 57 V CB -0.918 30.872 31.823 -0.054 0.000 0.664 57 V HN 0.387 nan 8.190 nan 0.000 0.461 58 c N -0.367 117.883 118.600 -0.585 0.000 2.409 58 c HA -0.111 4.459 4.570 -0.000 0.000 0.288 58 c C 1.806 175.031 174.090 -1.442 0.000 1.395 58 c CA 0.633 56.224 56.329 -1.230 0.000 1.792 58 c CB -1.669 40.055 42.510 -1.311 0.000 1.847 58 c HN 0.611 nan 8.230 nan 0.000 0.534 59 F N -0.027 119.758 119.950 -0.275 0.000 2.668 59 F HA 0.251 4.777 4.527 -0.000 0.000 0.301 59 F C 1.248 177.039 175.800 -0.015 0.000 1.106 59 F CA -0.258 57.666 58.000 -0.127 0.000 1.289 59 F CB -0.528 38.436 39.000 -0.061 0.000 1.006 59 F HN 0.294 nan 8.300 nan 0.000 0.535 60 Q N -0.117 119.744 119.800 0.101 0.000 2.994 60 Q HA 0.209 4.548 4.340 -0.000 0.000 0.189 60 Q C -0.042 176.099 176.000 0.235 0.000 1.108 60 Q CA -0.993 54.905 55.803 0.158 0.000 0.683 60 Q CB 0.458 29.265 28.738 0.115 0.000 3.959 60 Q HN 0.142 nan 8.270 nan 0.000 0.357 61 E N 1.891 122.189 120.200 0.163 0.000 2.328 61 E HA -0.016 4.334 4.350 -0.000 0.000 0.265 61 E C -0.871 175.774 176.600 0.074 0.000 1.057 61 E CA 0.066 56.530 56.400 0.107 0.000 0.916 61 E CB 0.511 30.230 29.700 0.032 0.000 0.993 61 E HN 0.167 nan 8.360 nan 0.000 0.446 62 K N 3.580 123.977 120.400 -0.006 0.000 2.350 62 K HA 0.150 4.470 4.320 -0.000 0.000 0.279 62 K C -0.434 176.021 176.600 -0.242 0.000 1.027 62 K CA -0.359 55.728 56.287 -0.333 0.000 0.969 62 K CB 0.650 32.998 32.500 -0.253 0.000 0.954 62 K HN 0.394 nan 8.250 nan 0.000 0.474 63 V N -0.175 119.555 119.914 -0.307 0.000 3.181 63 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 63 V C -0.630 175.354 176.094 -0.182 0.000 1.214 63 V CA -1.012 61.176 62.300 -0.186 0.000 1.053 63 V CB 1.814 33.554 31.823 -0.139 0.000 1.069 63 V HN 0.716 nan 8.190 nan 0.000 0.441 64 T N 1.409 115.892 114.554 -0.120 0.000 2.832 64 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 64 T C 0.189 174.841 174.700 -0.080 0.000 0.968 64 T CA -0.065 61.978 62.100 -0.095 0.000 1.107 64 T CB 0.393 69.221 68.868 -0.066 0.000 0.916 64 T HN 0.980 nan 8.240 nan 0.000 0.517 65 c N 3.338 121.898 118.600 -0.068 0.000 2.657 65 c HA 0.177 4.746 4.570 -0.000 0.000 0.404 65 c C 2.413 176.492 174.090 -0.017 0.000 1.291 65 c CA -0.755 55.555 56.329 -0.032 0.000 2.218 65 c CB 0.069 42.569 42.510 -0.017 0.000 2.687 65 c HN 1.088 nan 8.230 nan 0.000 0.634 66 K N 2.275 122.681 120.400 0.010 0.000 2.127 66 K HA -0.242 4.077 4.320 -0.000 0.000 0.208 66 K C 1.428 178.028 176.600 0.001 0.000 1.047 66 K CA 2.535 58.829 56.287 0.013 0.000 0.927 66 K CB -0.255 32.270 32.500 0.041 0.000 0.716 66 K HN 0.861 nan 8.250 nan 0.000 0.450 67 N N -0.359 118.336 118.700 -0.008 0.000 2.449 67 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 67 N C 0.946 176.439 175.510 -0.027 0.000 1.161 67 N CA 0.984 54.021 53.050 -0.022 0.000 0.863 67 N CB 0.295 38.756 38.487 -0.043 0.000 0.980 67 N HN 0.467 nan 8.380 nan 0.000 0.458 68 G N -0.900 107.884 108.800 -0.027 0.000 2.205 68 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 68 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 68 G C -0.152 174.727 174.900 -0.035 0.000 0.980 68 G CA 0.138 45.220 45.100 -0.030 0.000 0.632 68 G HN 0.430 nan 8.290 nan 0.000 0.533 69 Q N 0.223 119.999 119.800 -0.040 0.000 2.432 69 Q HA 0.419 4.758 4.340 -0.000 0.000 0.264 69 Q C 1.637 177.603 176.000 -0.056 0.000 1.035 69 Q CA 0.729 56.507 55.803 -0.042 0.000 0.908 69 Q CB 0.558 29.270 28.738 -0.043 0.000 1.280 69 Q HN 0.429 nan 8.270 nan 0.000 0.455 70 G N 1.923 110.691 108.800 -0.053 0.000 2.426 70 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 70 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 70 G C 0.610 175.427 174.900 -0.138 0.000 1.156 70 G CA 0.168 45.221 45.100 -0.078 0.000 0.802 70 G HN 0.679 nan 8.290 nan 0.000 0.534 71 N N 0.588 119.235 118.700 -0.088 0.000 2.843 71 N HA 0.119 4.859 4.740 -0.000 0.000 0.284 71 N C -0.320 175.094 175.510 -0.159 0.000 1.274 71 N CA -0.271 52.731 53.050 -0.080 0.000 1.045 71 N CB -0.707 37.861 38.487 0.136 0.000 1.370 71 N HN 0.028 nan 8.380 nan 0.000 0.525 72 c N 0.356 118.751 118.600 -0.342 0.000 2.358 72 c HA 0.580 5.150 4.570 -0.000 0.000 0.354 72 c C -0.482 173.208 174.090 -0.667 0.000 1.183 72 c CA -0.462 55.694 56.329 -0.288 0.000 2.150 72 c CB -0.031 42.389 42.510 -0.150 0.000 2.361 72 c HN 0.500 nan 8.230 nan 0.000 0.535 73 Y N 0.460 120.692 120.300 -0.114 0.000 2.421 73 Y HA 0.423 4.972 4.550 -0.000 0.000 0.339 73 Y C 0.012 175.846 175.900 -0.111 0.000 0.996 73 Y CA -0.604 57.434 58.100 -0.103 0.000 1.046 73 Y CB 1.158 39.543 38.460 -0.125 0.000 1.226 73 Y HN 0.510 nan 8.280 nan 0.000 0.445 74 K N 2.315 122.733 120.400 0.030 0.000 2.172 74 K HA 0.451 4.771 4.320 -0.000 0.000 0.276 74 K C -0.116 176.522 176.600 0.064 0.000 1.013 74 K CA -0.502 55.788 56.287 0.005 0.000 0.913 74 K CB 0.864 33.338 32.500 -0.043 0.000 1.055 74 K HN 0.803 nan 8.250 nan 0.000 0.461 75 S N 3.356 119.109 115.700 0.088 0.000 2.549 75 S HA 0.021 4.491 4.470 -0.000 0.000 0.286 75 S C 0.800 175.530 174.600 0.216 0.000 1.314 75 S CA -0.557 57.719 58.200 0.126 0.000 1.062 75 S CB 0.833 64.090 63.200 0.095 0.000 0.865 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 N N 1.766 120.556 118.700 0.151 0.000 2.094 76 N HA -0.079 4.661 4.740 -0.000 0.000 0.191 76 N C 0.691 176.342 175.510 0.236 0.000 1.023 76 N CA 1.282 54.422 53.050 0.150 0.000 0.857 76 N CB -0.443 38.103 38.487 0.099 0.000 1.013 76 N HN 0.670 nan 8.380 nan 0.000 0.426 77 S N -0.733 115.049 115.700 0.138 0.000 2.621 77 S HA 0.434 4.904 4.470 -0.000 0.000 0.302 77 S C -0.273 174.076 174.600 -0.418 0.000 1.093 77 S CA -0.874 57.308 58.200 -0.031 0.000 1.017 77 S CB 0.996 64.181 63.200 -0.025 0.000 1.077 77 S HN 0.316 nan 8.310 nan 0.000 0.517 78 S N 3.477 118.740 115.700 -0.728 0.000 2.562 78 S HA 0.480 4.950 4.470 -0.000 0.000 0.281 78 S C -0.155 174.254 174.600 -0.318 0.000 1.333 78 S CA -0.404 57.393 58.200 -0.671 0.000 1.052 78 S CB -0.041 62.854 63.200 -0.509 0.000 0.884 78 S HN 0.684 nan 8.310 nan 0.000 0.506 79 M N 2.234 121.702 119.600 -0.220 0.000 2.662 79 M HA 0.354 4.833 4.480 -0.000 0.000 0.310 79 M C -0.392 175.829 176.300 -0.132 0.000 1.204 79 M CA -0.670 54.560 55.300 -0.116 0.000 0.891 79 M CB 1.702 34.308 32.600 0.011 0.000 1.732 79 M HN 0.684 nan 8.290 nan 0.000 0.467 80 H N 3.345 122.449 119.070 0.057 0.000 2.944 80 H HA 0.396 4.952 4.556 -0.000 0.000 0.278 80 H C -0.628 174.783 175.328 0.139 0.000 1.083 80 H CA 0.256 56.369 56.048 0.108 0.000 1.479 80 H CB 0.001 29.844 29.762 0.134 0.000 1.486 80 H HN 0.566 nan 8.280 nan 0.000 0.493 81 I N -0.197 120.487 120.570 0.191 0.000 3.002 81 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 81 I C -0.527 175.663 176.117 0.123 0.000 1.087 81 I CA -0.895 60.444 61.300 0.066 0.000 1.017 81 I CB 2.642 40.672 38.000 0.050 0.000 1.226 81 I HN 0.139 nan 8.210 nan 0.000 0.443 82 T N 1.663 116.253 114.554 0.060 0.000 2.841 82 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 82 T C -1.054 173.717 174.700 0.119 0.000 0.991 82 T CA -0.356 61.826 62.100 0.137 0.000 0.966 82 T CB 1.179 70.144 68.868 0.162 0.000 0.962 82 T HN 0.509 nan 8.240 nan 0.000 0.438 83 D N 1.678 122.132 120.400 0.090 0.000 2.256 83 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 83 D C -0.449 175.924 176.300 0.122 0.000 1.093 83 D CA -0.287 53.750 54.000 0.062 0.000 0.882 83 D CB 0.956 41.788 40.800 0.054 0.000 1.185 83 D HN 0.493 nan 8.370 nan 0.000 0.437 84 c N 2.801 121.462 118.600 0.101 0.000 2.379 84 c HA 0.618 5.188 4.570 -0.000 0.000 0.323 84 c C 0.354 174.578 174.090 0.223 0.000 1.262 84 c CA -0.814 55.609 56.329 0.157 0.000 1.581 84 c CB 0.642 43.167 42.510 0.024 0.000 2.221 84 c HN 0.482 nan 8.230 nan 0.000 0.497 85 R N 2.392 123.091 120.500 0.331 0.000 2.514 85 R HA 0.514 4.854 4.340 -0.000 0.000 0.296 85 R C -1.153 175.256 176.300 0.182 0.000 1.012 85 R CA -0.716 55.533 56.100 0.248 0.000 0.897 85 R CB 1.016 31.392 30.300 0.126 0.000 1.184 85 R HN 0.727 nan 8.270 nan 0.000 0.440 86 L N 3.705 124.938 121.223 0.016 0.000 2.525 86 L HA 0.089 4.429 4.340 -0.000 0.000 0.278 86 L C 0.428 177.204 176.870 -0.157 0.000 1.218 86 L CA 0.890 55.520 54.840 -0.349 0.000 0.878 86 L CB 1.029 42.907 42.059 -0.301 0.000 1.127 86 L HN 0.784 nan 8.230 nan 0.000 0.492 87 T N 0.842 115.292 114.554 -0.173 0.000 2.813 87 T HA 0.119 4.468 4.350 -0.000 0.000 0.297 87 T C 1.007 175.666 174.700 -0.069 0.000 1.036 87 T CA -0.488 61.562 62.100 -0.083 0.000 1.044 87 T CB 0.373 69.201 68.868 -0.067 0.000 0.993 87 T HN 0.611 nan 8.240 nan 0.000 0.535 88 N N 0.734 119.412 118.700 -0.037 0.000 2.521 88 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 88 N C 1.758 177.252 175.510 -0.026 0.000 1.146 88 N CA 0.699 53.733 53.050 -0.026 0.000 0.893 88 N CB -0.217 38.262 38.487 -0.013 0.000 0.975 88 N HN 0.901 nan 8.380 nan 0.000 0.451 89 G N -1.025 107.754 108.800 -0.034 0.000 2.833 89 G HA2 0.015 3.975 3.960 -0.000 0.000 0.210 89 G HA3 0.015 3.975 3.960 -0.000 0.000 0.210 89 G C 0.472 175.350 174.900 -0.037 0.000 1.139 89 G CA -0.155 44.927 45.100 -0.030 0.000 0.771 89 G HN 0.088 nan 8.290 nan 0.000 0.535 90 S N 0.289 115.954 115.700 -0.058 0.000 2.560 90 S HA 0.409 4.879 4.470 -0.000 0.000 0.284 90 S C 0.139 174.719 174.600 -0.033 0.000 1.327 90 S CA 0.066 58.225 58.200 -0.069 0.000 1.055 90 S CB 1.090 64.211 63.200 -0.131 0.000 0.868 90 S HN 0.377 nan 8.310 nan 0.000 0.506 91 R N 1.898 122.386 120.500 -0.019 0.000 2.510 91 R HA 0.190 4.530 4.340 -0.000 0.000 0.294 91 R C -1.425 174.896 176.300 0.036 0.000 1.056 91 R CA -0.660 55.452 56.100 0.020 0.000 0.918 91 R CB 0.819 31.126 30.300 0.011 0.000 1.187 91 R HN 0.708 nan 8.270 nan 0.000 0.437 92 Y N 6.032 126.318 120.300 -0.023 0.000 2.987 92 Y HA -0.061 4.489 4.550 -0.000 0.000 0.339 92 Y C -1.264 174.632 175.900 -0.007 0.000 1.272 92 Y CA -0.167 57.926 58.100 -0.011 0.000 1.562 92 Y CB 0.820 39.278 38.460 -0.004 0.000 1.253 92 Y HN 0.532 nan 8.280 nan 0.000 0.604 93 P HA 0.036 nan 4.420 nan 0.000 0.257 93 P C -0.869 176.177 177.300 -0.424 0.000 1.325 93 P CA 0.352 62.796 63.100 -1.092 0.000 0.850 93 P CB 0.247 31.379 31.700 -0.947 0.000 1.324 94 N N 0.876 119.444 118.700 -0.220 0.000 3.034 94 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 94 N C -0.462 174.999 175.510 -0.082 0.000 1.166 94 N CA -0.096 52.884 53.050 -0.117 0.000 1.081 94 N CB -0.099 38.337 38.487 -0.086 0.000 1.378 94 N HN 0.123 nan 8.380 nan 0.000 0.520 95 c N 1.530 120.097 118.600 -0.056 0.000 2.322 95 c HA 0.557 5.127 4.570 -0.000 0.000 0.343 95 c C 1.133 175.157 174.090 -0.110 0.000 1.190 95 c CA -1.117 55.162 56.329 -0.083 0.000 1.704 95 c CB -1.314 41.246 42.510 0.084 0.000 2.293 95 c HN 0.534 nan 8.230 nan 0.000 0.523 96 A N 3.837 126.524 122.820 -0.222 0.000 2.305 96 A HA 0.801 5.121 4.320 -0.000 0.000 0.322 96 A C -1.140 176.252 177.584 -0.319 0.000 1.187 96 A CA -0.296 51.657 52.037 -0.140 0.000 0.825 96 A CB 0.505 19.462 19.000 -0.072 0.000 1.164 96 A HN 0.798 nan 8.150 nan 0.000 0.498 97 Y N 0.497 120.815 120.300 0.031 0.000 2.446 97 Y HA 0.528 5.077 4.550 -0.001 0.000 0.345 97 Y C 0.566 176.496 175.900 0.050 0.000 0.984 97 Y CA -0.561 57.566 58.100 0.045 0.000 1.058 97 Y CB 1.723 40.220 38.460 0.061 0.000 1.220 97 Y HN 0.781 nan 8.280 nan 0.000 0.455 98 R N 1.237 121.848 120.500 0.186 0.000 2.390 98 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 98 R C -0.971 175.435 176.300 0.177 0.000 1.070 98 R CA -0.110 56.075 56.100 0.142 0.000 1.014 98 R CB 0.601 30.957 30.300 0.094 0.000 1.007 98 R HN 0.715 nan 8.270 nan 0.000 0.466 99 T N 2.713 117.357 114.554 0.151 0.000 2.749 99 T HA 0.261 4.610 4.350 -0.000 0.000 0.287 99 T C -0.830 173.932 174.700 0.102 0.000 0.970 99 T CA -0.394 61.800 62.100 0.156 0.000 0.980 99 T CB 1.301 70.269 68.868 0.165 0.000 0.924 99 T HN 0.491 nan 8.240 nan 0.000 0.456 100 S N 5.738 121.496 115.700 0.097 0.000 2.653 100 S HA 0.403 4.873 4.470 -0.000 0.000 0.272 100 S C -2.601 172.034 174.600 0.059 0.000 1.221 100 S CA -1.214 57.025 58.200 0.066 0.000 1.149 100 S CB 1.024 64.262 63.200 0.064 0.000 1.029 100 S HN 0.493 nan 8.310 nan 0.000 0.481 101 P HA 0.469 nan 4.420 nan 0.000 0.277 101 P C -0.717 176.614 177.300 0.052 0.000 1.240 101 P CA -0.498 62.626 63.100 0.041 0.000 0.798 101 P CB 0.728 32.417 31.700 -0.018 0.000 0.979 102 K N -0.265 120.179 120.400 0.073 0.000 2.772 102 K HA 0.415 4.735 4.320 -0.000 0.000 0.292 102 K C -1.400 175.221 176.600 0.036 0.000 1.049 102 K CA -0.960 55.357 56.287 0.051 0.000 0.846 102 K CB 0.881 33.405 32.500 0.041 0.000 1.514 102 K HN 0.242 nan 8.250 nan 0.000 0.373 103 E N 1.297 121.482 120.200 -0.024 0.000 2.129 103 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 103 E C -0.895 175.655 176.600 -0.083 0.000 0.900 103 E CA -1.025 55.303 56.400 -0.120 0.000 0.755 103 E CB 1.407 30.971 29.700 -0.226 0.000 1.117 103 E HN 0.257 nan 8.360 nan 0.000 0.410 104 R N 1.488 121.943 120.500 -0.074 0.000 2.774 104 R HA 0.371 4.710 4.340 -0.000 0.000 0.272 104 R C -0.371 175.886 176.300 -0.072 0.000 1.000 104 R CA -0.861 55.224 56.100 -0.025 0.000 0.906 104 R CB 1.164 31.497 30.300 0.055 0.000 1.227 104 R HN 0.588 nan 8.270 nan 0.000 0.468 105 H N 1.876 120.944 119.070 -0.003 0.000 2.690 105 H HA 0.298 4.854 4.556 -0.000 0.000 0.365 105 H C 0.469 175.786 175.328 -0.018 0.000 1.142 105 H CA 0.249 56.290 56.048 -0.010 0.000 1.417 105 H CB 1.210 30.960 29.762 -0.020 0.000 1.446 105 H HN 0.443 nan 8.280 nan 0.000 0.599 106 I N -0.200 120.409 120.570 0.065 0.000 2.693 106 I HA 0.527 4.696 4.170 -0.000 0.000 0.303 106 I C -0.712 175.295 176.117 -0.183 0.000 1.025 106 I CA -0.977 60.264 61.300 -0.097 0.000 1.086 106 I CB 1.873 39.830 38.000 -0.071 0.000 1.268 106 I HN 0.313 nan 8.210 nan 0.000 0.440 107 I N 5.832 126.169 120.570 -0.388 0.000 2.436 107 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 107 I C -0.380 175.448 176.117 -0.482 0.000 1.010 107 I CA -0.934 60.179 61.300 -0.311 0.000 1.098 107 I CB 2.010 39.879 38.000 -0.219 0.000 1.266 107 I HN 0.564 nan 8.210 nan 0.000 0.434 108 V N 2.706 122.448 119.914 -0.287 0.000 2.960 108 V HA 0.945 5.064 4.120 -0.000 0.000 0.315 108 V C -0.119 175.922 176.094 -0.088 0.000 1.087 108 V CA -0.722 61.426 62.300 -0.253 0.000 0.982 108 V CB 1.710 33.380 31.823 -0.255 0.000 1.039 108 V HN 0.743 nan 8.190 nan 0.000 0.437 109 A N 1.525 124.336 122.820 -0.014 0.000 2.303 109 A HA 0.815 5.135 4.320 -0.000 0.000 0.317 109 A C -0.228 177.285 177.584 -0.118 0.000 1.149 109 A CA -0.359 51.695 52.037 0.030 0.000 0.822 109 A CB 0.793 19.866 19.000 0.121 0.000 1.131 109 A HN 1.191 nan 8.150 nan 0.000 0.493 110 c N 0.713 119.203 118.600 -0.182 0.000 2.563 110 c HA 0.880 5.450 4.570 -0.000 0.000 0.314 110 c C -0.071 173.658 174.090 -0.602 0.000 1.199 110 c CA -0.425 55.557 56.329 -0.578 0.000 1.564 110 c CB 1.200 43.078 42.510 -1.053 0.000 2.173 110 c HN 1.003 nan 8.230 nan 0.000 0.485 111 E N 0.313 120.191 120.200 -0.536 0.000 2.407 111 E HA 0.561 4.910 4.350 -0.000 0.000 0.279 111 E C -0.318 176.269 176.600 -0.021 0.000 1.012 111 E CA 0.219 56.540 56.400 -0.131 0.000 0.800 111 E CB 2.265 31.942 29.700 -0.039 0.000 1.276 111 E HN 1.372 nan 8.360 nan 0.000 0.452 112 G N 0.940 109.834 108.800 0.157 0.000 2.566 112 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.599 112 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.599 112 G C -1.095 173.908 174.900 0.171 0.000 1.292 112 G CA -0.232 44.939 45.100 0.119 0.000 0.922 112 G HN 0.529 nan 8.290 nan 0.000 0.514 113 S N 1.171 116.936 115.700 0.108 0.000 2.789 113 S HA 0.699 5.168 4.470 -0.000 0.000 0.286 113 S C -1.520 173.126 174.600 0.076 0.000 1.153 113 S CA -0.234 58.027 58.200 0.102 0.000 1.084 113 S CB 0.788 64.030 63.200 0.071 0.000 1.036 113 S HN 0.908 nan 8.310 nan 0.000 0.484 114 P HA 0.147 nan 4.420 nan 0.000 0.270 114 P C -1.119 176.277 177.300 0.161 0.000 1.223 114 P CA -0.364 62.812 63.100 0.128 0.000 0.785 114 P CB 0.292 32.057 31.700 0.109 0.000 0.923 115 Y N 1.827 122.158 120.300 0.052 0.000 2.584 115 Y HA 0.326 4.875 4.550 -0.001 0.000 0.351 115 Y C 0.325 176.135 175.900 -0.151 0.000 1.030 115 Y CA -0.274 57.799 58.100 -0.045 0.000 1.332 115 Y CB 0.194 38.627 38.460 -0.045 0.000 1.148 115 Y HN 0.226 nan 8.280 nan 0.000 0.528 116 V N 3.758 123.446 119.914 -0.377 0.000 3.130 116 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 116 V C -2.997 172.810 176.094 -0.479 0.000 1.158 116 V CA -3.333 58.759 62.300 -0.347 0.000 1.029 116 V CB 1.867 33.594 31.823 -0.160 0.000 1.057 116 V HN 0.478 nan 8.190 nan 0.000 0.436 117 P HA 0.266 nan 4.420 nan 0.000 0.267 117 P C 0.375 177.300 177.300 -0.625 0.000 1.205 117 P CA 0.276 62.907 63.100 -0.783 0.000 0.765 117 P CB 0.938 31.800 31.700 -1.396 0.000 0.828 118 V N 0.004 119.726 119.914 -0.319 0.000 3.330 118 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 118 V C -0.281 175.976 176.094 0.272 0.000 1.481 118 V CA 0.001 62.304 62.300 0.005 0.000 1.068 118 V CB -0.829 30.994 31.823 0.001 0.000 0.935 118 V HN 0.610 nan 8.190 nan 0.000 0.453 119 H N -0.129 119.059 119.070 0.196 0.000 3.153 119 H HA 0.484 5.040 4.556 -0.000 0.000 0.323 119 H C -2.237 173.263 175.328 0.286 0.000 1.096 119 H CA -0.794 55.414 56.048 0.267 0.000 1.385 119 H CB 1.504 31.324 29.762 0.096 0.000 2.027 119 H HN 0.187 nan 8.280 nan 0.000 0.499 120 F N 4.777 124.408 119.950 -0.532 0.000 2.385 120 F HA 0.246 4.773 4.527 -0.000 0.000 0.360 120 F C 0.470 175.732 175.800 -0.898 0.000 1.122 120 F CA -0.166 57.449 58.000 -0.643 0.000 1.090 120 F CB 1.004 39.363 39.000 -1.070 0.000 1.150 120 F HN 0.789 nan 8.300 nan 0.000 0.472 121 D N 3.638 123.575 120.400 -0.772 0.000 2.269 121 D HA 0.368 5.008 4.640 -0.000 0.000 0.220 121 D C -0.330 175.884 176.300 -0.142 0.000 0.962 121 D CA 1.063 54.861 54.000 -0.335 0.000 0.884 121 D CB 0.479 41.214 40.800 -0.108 0.000 1.023 121 D HN 0.584 nan 8.370 nan 0.000 0.484 122 A N -1.026 121.611 122.820 -0.306 0.000 2.567 122 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 122 A C -1.256 176.266 177.584 -0.103 0.000 1.048 122 A CA -0.394 51.599 52.037 -0.073 0.000 0.661 122 A CB 0.874 19.840 19.000 -0.056 0.000 1.288 122 A HN 0.136 nan 8.150 nan 0.000 0.424 123 S N -0.356 115.391 115.700 0.079 0.000 2.568 123 S HA 0.849 5.318 4.470 -0.000 0.000 0.302 123 S C -0.851 173.785 174.600 0.061 0.000 1.082 123 S CA -0.700 57.552 58.200 0.086 0.000 1.009 123 S CB 1.647 64.952 63.200 0.176 0.000 1.069 123 S HN 1.466 nan 8.310 nan 0.000 0.500 124 V N 1.618 121.578 119.914 0.077 0.000 2.531 124 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 124 V C -0.395 175.769 176.094 0.116 0.000 1.034 124 V CA -0.585 61.755 62.300 0.067 0.000 0.865 124 V CB 1.538 33.374 31.823 0.021 0.000 0.995 124 V HN 1.042 nan 8.190 nan 0.000 0.424 125 E N 3.461 123.708 120.200 0.078 0.000 2.035 125 E HA 0.305 4.655 4.350 -0.000 0.000 0.271 125 E C -0.521 176.119 176.600 0.066 0.000 0.953 125 E CA -0.343 56.107 56.400 0.083 0.000 0.777 125 E CB 0.783 30.515 29.700 0.052 0.000 1.104 125 E HN 0.868 nan 8.360 nan 0.000 0.408 126 D N 2.150 122.608 120.400 0.097 0.000 2.513 126 D HA 0.050 4.690 4.640 -0.000 0.000 0.222 126 D C -0.250 176.084 176.300 0.057 0.000 1.210 126 D CA -0.222 53.801 54.000 0.038 0.000 0.825 126 D CB 0.295 41.068 40.800 -0.045 0.000 1.037 126 D HN 0.207 nan 8.370 nan 0.000 0.506 127 S N 0.000 115.746 115.700 0.077 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.234 58.200 0.057 0.000 1.107 127 S CB 0.000 63.244 63.200 0.074 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517