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 3ccu_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.224 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 H N 1.763 120.811 119.070 -0.037 0.000 2.567 2 H HA 0.852 5.408 4.556 -0.000 0.000 0.345 2 H C -0.182 175.143 175.328 -0.006 0.000 1.169 2 H CA -0.693 55.368 56.048 0.022 0.000 1.227 2 H CB 2.002 31.832 29.762 0.113 0.000 1.607 2 H HN 0.737 nan 8.280 nan 0.000 0.534 3 A N 3.252 126.174 122.820 0.170 0.000 2.267 3 A HA 0.372 4.692 4.320 -0.000 0.000 0.315 3 A C -0.726 176.903 177.584 0.076 0.000 1.297 3 A CA -0.569 51.510 52.037 0.070 0.000 0.865 3 A CB 0.127 19.146 19.000 0.032 0.000 1.165 3 A HN 0.535 nan 8.150 nan 0.000 0.513 4 L N 3.028 124.282 121.223 0.052 0.000 2.312 4 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 4 L C -0.850 176.044 176.870 0.040 0.000 1.070 4 L CA -0.632 54.239 54.840 0.051 0.000 0.805 4 L CB 1.729 43.794 42.059 0.010 0.000 1.174 4 L HN 0.434 nan 8.230 nan 0.000 0.434 5 V N 3.405 123.346 119.914 0.045 0.000 2.524 5 V HA 0.200 4.320 4.120 -0.000 0.000 0.297 5 V C -0.210 175.923 176.094 0.066 0.000 1.035 5 V CA -0.674 61.657 62.300 0.051 0.000 0.867 5 V CB 1.709 33.548 31.823 0.027 0.000 1.004 5 V HN 0.746 nan 8.190 nan 0.000 0.426 6 Q N 3.548 123.397 119.800 0.082 0.000 2.297 6 Q HA 0.391 4.731 4.340 -0.000 0.000 0.267 6 Q C -0.010 176.047 176.000 0.095 0.000 1.006 6 Q CA 0.092 55.946 55.803 0.085 0.000 0.896 6 Q CB 0.872 29.648 28.738 0.064 0.000 1.186 6 Q HN 0.805 nan 8.270 nan 0.000 0.392 7 L N 3.174 124.455 121.223 0.097 0.000 2.781 7 L HA 0.339 4.679 4.340 -0.000 0.000 0.245 7 L C 0.256 177.192 176.870 0.110 0.000 1.118 7 L CA 0.021 54.919 54.840 0.095 0.000 0.918 7 L CB 0.454 42.524 42.059 0.019 0.000 1.246 7 L HN 0.514 nan 8.230 nan 0.000 0.526 8 R N 0.115 120.700 120.500 0.142 0.000 2.534 8 R HA 0.488 4.828 4.340 -0.000 0.000 0.301 8 R C 0.155 176.537 176.300 0.138 0.000 0.961 8 R CA -0.522 55.687 56.100 0.180 0.000 0.871 8 R CB 1.908 32.402 30.300 0.323 0.000 1.170 8 R HN -0.022 nan 8.270 nan 0.000 0.446 9 G N 0.737 109.594 108.800 0.094 0.000 2.716 9 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.251 9 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.251 9 G C 0.733 175.620 174.900 -0.022 0.000 1.224 9 G CA -0.257 44.863 45.100 0.034 0.000 0.891 9 G HN 0.852 nan 8.290 nan 0.000 0.561 10 E N -1.338 118.830 120.200 -0.054 0.000 2.158 10 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 10 E C 0.716 177.265 176.600 -0.085 0.000 0.982 10 E CA 0.081 56.420 56.400 -0.102 0.000 0.823 10 E CB -0.222 29.422 29.700 -0.093 0.000 0.766 10 E HN 0.139 nan 8.360 nan 0.000 0.468 11 V N 3.393 123.283 119.914 -0.040 0.000 2.557 11 V HA -0.115 4.005 4.120 -0.000 0.000 0.301 11 V C 0.298 176.383 176.094 -0.014 0.000 1.026 11 V CA 0.626 62.911 62.300 -0.025 0.000 1.137 11 V CB -0.224 31.596 31.823 -0.006 0.000 0.917 11 V HN 0.479 nan 8.190 nan 0.000 0.484 12 N N 0.785 119.472 118.700 -0.022 0.000 2.936 12 N HA -0.212 4.528 4.740 -0.000 0.000 0.236 12 N C 0.068 175.582 175.510 0.006 0.000 0.930 12 N CA 1.527 54.576 53.050 -0.002 0.000 0.966 12 N CB -0.856 37.653 38.487 0.037 0.000 1.090 12 N HN 0.829 nan 8.380 nan 0.000 0.592 13 M N 2.112 121.668 119.600 -0.074 0.000 2.217 13 M HA 0.082 4.562 4.480 -0.000 0.000 0.354 13 M C 0.475 176.718 176.300 -0.094 0.000 1.225 13 M CA -0.072 55.105 55.300 -0.205 0.000 1.137 13 M CB 0.514 32.831 32.600 -0.471 0.000 1.576 13 M HN 0.054 nan 8.290 nan 0.000 0.461 14 H N 3.520 122.477 119.070 -0.187 0.000 3.001 14 H HA -0.031 4.525 4.556 -0.000 0.000 0.334 14 H C 0.831 176.082 175.328 -0.128 0.000 1.034 14 H CA 0.467 56.452 56.048 -0.105 0.000 1.420 14 H CB 0.734 30.468 29.762 -0.047 0.000 1.405 14 H HN 0.833 nan 8.280 nan 0.000 0.593 15 T N 2.043 116.585 114.554 -0.020 0.000 2.720 15 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 15 T C 1.572 176.256 174.700 -0.026 0.000 1.037 15 T CA 1.654 63.730 62.100 -0.041 0.000 1.144 15 T CB -0.213 68.627 68.868 -0.046 0.000 0.864 15 T HN 0.734 nan 8.240 nan 0.000 0.444 16 D N 1.086 121.493 120.400 0.011 0.000 2.263 16 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 16 D C 1.886 178.175 176.300 -0.018 0.000 0.971 16 D CA 0.708 54.708 54.000 0.001 0.000 0.867 16 D CB -0.613 40.200 40.800 0.021 0.000 0.929 16 D HN 0.412 nan 8.370 nan 0.000 0.492 17 I N -0.095 120.460 120.570 -0.025 0.000 2.333 17 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 17 I C 2.741 178.786 176.117 -0.121 0.000 1.106 17 I CA 0.686 61.944 61.300 -0.070 0.000 1.411 17 I CB -0.292 37.638 38.000 -0.116 0.000 1.082 17 I HN 0.039 nan 8.210 nan 0.000 0.420 18 Q N 1.056 120.769 119.800 -0.145 0.000 2.124 18 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 18 Q C 1.580 177.509 176.000 -0.118 0.000 0.977 18 Q CA 1.891 57.601 55.803 -0.155 0.000 0.850 18 Q CB 0.111 28.762 28.738 -0.145 0.000 0.901 18 Q HN 0.382 nan 8.270 nan 0.000 0.429 19 D N -0.552 119.797 120.400 -0.084 0.000 2.178 19 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 19 D C 1.724 177.982 176.300 -0.070 0.000 0.974 19 D CA 1.585 55.545 54.000 -0.066 0.000 0.841 19 D CB -0.235 40.539 40.800 -0.043 0.000 0.953 19 D HN 0.281 nan 8.370 nan 0.000 0.478 20 T N 0.848 115.362 114.554 -0.067 0.000 2.737 20 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 20 T C 2.204 176.861 174.700 -0.072 0.000 1.038 20 T CA 0.454 62.520 62.100 -0.057 0.000 1.144 20 T CB -0.259 68.582 68.868 -0.044 0.000 0.866 20 T HN 0.125 nan 8.240 nan 0.000 0.434 21 L N 0.669 121.833 121.223 -0.098 0.000 2.127 21 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 21 L C 2.670 179.415 176.870 -0.207 0.000 1.089 21 L CA 1.425 56.191 54.840 -0.124 0.000 0.757 21 L CB -0.488 41.492 42.059 -0.132 0.000 0.899 21 L HN 0.360 nan 8.230 nan 0.000 0.434 22 E N -0.576 119.478 120.200 -0.243 0.000 2.216 22 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 22 E C 2.264 178.749 176.600 -0.191 0.000 0.988 22 E CA 0.833 56.999 56.400 -0.389 0.000 0.834 22 E CB 0.008 29.572 29.700 -0.226 0.000 0.772 22 E HN 0.497 nan 8.360 nan 0.000 0.479 23 M N 0.226 119.772 119.600 -0.090 0.000 2.319 23 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 23 M C 1.345 177.648 176.300 0.005 0.000 1.068 23 M CA 0.953 56.237 55.300 -0.026 0.000 1.118 23 M CB 0.181 32.766 32.600 -0.025 0.000 1.395 23 M HN 0.071 nan 8.290 nan 0.000 0.435 24 L N 0.759 121.973 121.223 -0.015 0.000 2.737 24 L HA 0.100 4.440 4.340 -0.000 0.000 0.236 24 L C 0.071 176.940 176.870 -0.001 0.000 1.219 24 L CA -0.283 54.575 54.840 0.031 0.000 1.021 24 L CB -0.696 41.379 42.059 0.026 0.000 1.291 24 L HN 0.391 nan 8.230 nan 0.000 0.470 25 N N 1.220 119.908 118.700 -0.020 0.000 2.708 25 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 25 N C -0.103 175.414 175.510 0.011 0.000 1.097 25 N CA 1.040 54.111 53.050 0.036 0.000 0.710 25 N CB -1.067 37.479 38.487 0.098 0.000 1.032 25 N HN 0.500 nan 8.380 nan 0.000 0.551 26 I N -0.347 120.112 120.570 -0.187 0.000 2.420 26 I HA 0.231 4.401 4.170 -0.000 0.000 0.282 26 I C 0.175 176.098 176.117 -0.324 0.000 1.019 26 I CA -0.603 60.648 61.300 -0.081 0.000 1.130 26 I CB 0.692 38.694 38.000 0.003 0.000 1.262 26 I HN -0.025 nan 8.210 nan 0.000 0.454 27 H N 5.562 124.601 119.070 -0.051 0.000 2.672 27 H HA 0.437 4.993 4.556 -0.000 0.000 0.277 27 H C -0.672 174.250 175.328 -0.676 0.000 1.074 27 H CA -0.161 55.700 56.048 -0.311 0.000 1.173 27 H CB 0.222 29.782 29.762 -0.336 0.000 1.558 27 H HN 0.506 nan 8.280 nan 0.000 0.539 28 H N -0.888 118.015 119.070 -0.278 0.000 3.016 28 H HA 0.225 4.781 4.556 -0.000 0.000 0.362 28 H C -0.507 174.652 175.328 -0.283 0.000 1.233 28 H CA -0.934 54.860 56.048 -0.423 0.000 1.124 28 H CB 1.766 31.011 29.762 -0.860 0.000 1.850 28 H HN -0.128 nan 8.280 nan 0.000 0.549 29 V N 2.480 122.388 119.914 -0.011 0.000 2.740 29 V HA -0.091 4.029 4.120 -0.000 0.000 0.303 29 V C 0.691 176.837 176.094 0.085 0.000 1.054 29 V CA 0.375 62.699 62.300 0.040 0.000 1.106 29 V CB 0.213 32.067 31.823 0.051 0.000 0.957 29 V HN 0.899 nan 8.190 nan 0.000 0.486 30 N N 0.831 119.609 118.700 0.129 0.000 2.965 30 N HA -0.176 4.564 4.740 -0.000 0.000 0.232 30 N C 0.121 175.787 175.510 0.261 0.000 0.913 30 N CA 1.083 54.233 53.050 0.166 0.000 0.981 30 N CB -1.473 37.093 38.487 0.131 0.000 1.077 30 N HN 0.903 nan 8.380 nan 0.000 0.589 31 H N -0.406 118.708 119.070 0.073 0.000 2.548 31 H HA 0.438 4.994 4.556 -0.000 0.000 0.331 31 H C 0.096 175.450 175.328 0.043 0.000 1.093 31 H CA -0.124 55.965 56.048 0.069 0.000 1.367 31 H CB 1.520 31.348 29.762 0.110 0.000 1.455 31 H HN 0.276 nan 8.280 nan 0.000 0.519 32 C N 3.295 122.648 119.300 0.089 0.000 2.529 32 C HA 0.600 5.060 4.460 -0.000 0.000 0.329 32 C C 0.096 175.096 174.990 0.016 0.000 1.194 32 C CA -0.081 58.963 59.018 0.043 0.000 1.779 32 C CB 1.555 29.305 27.740 0.017 0.000 2.322 32 C HN 0.849 nan 8.230 nan 0.000 0.500 33 T N 3.654 118.213 114.554 0.009 0.000 2.883 33 T HA 0.598 4.948 4.350 -0.000 0.000 0.301 33 T C -1.591 173.092 174.700 -0.029 0.000 1.158 33 T CA -0.452 61.642 62.100 -0.011 0.000 1.007 33 T CB 1.051 69.916 68.868 -0.005 0.000 1.186 33 T HN 0.677 nan 8.240 nan 0.000 0.499 34 L N 3.283 124.473 121.223 -0.055 0.000 2.276 34 L HA 0.718 5.058 4.340 -0.000 0.000 0.286 34 L C -0.286 176.492 176.870 -0.153 0.000 1.024 34 L CA -1.062 53.732 54.840 -0.077 0.000 0.826 34 L CB 1.488 43.503 42.059 -0.074 0.000 1.211 34 L HN 0.334 nan 8.230 nan 0.000 0.422 35 V N 5.896 125.697 119.914 -0.188 0.000 2.448 35 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 35 V C -2.313 173.542 176.094 -0.399 0.000 1.025 35 V CA -2.125 59.926 62.300 -0.416 0.000 0.859 35 V CB 2.373 33.954 31.823 -0.404 0.000 0.988 35 V HN 0.462 nan 8.190 nan 0.000 0.431 36 P HA 0.205 nan 4.420 nan 0.000 0.270 36 P C -0.902 176.269 177.300 -0.214 0.000 1.223 36 P CA 0.012 62.938 63.100 -0.291 0.000 0.785 36 P CB 0.372 31.957 31.700 -0.192 0.000 0.923 37 E N 0.906 121.016 120.200 -0.150 0.000 2.026 37 E HA 0.199 4.549 4.350 -0.000 0.000 0.253 37 E C -0.399 176.201 176.600 -0.001 0.000 1.056 37 E CA -0.146 56.193 56.400 -0.103 0.000 0.927 37 E CB 0.033 29.606 29.700 -0.211 0.000 1.172 37 E HN 0.392 nan 8.360 nan 0.000 0.445 38 T N 0.480 115.091 114.554 0.095 0.000 2.940 38 T HA 0.112 4.462 4.350 -0.000 0.000 0.288 38 T C 0.695 175.445 174.700 0.083 0.000 1.045 38 T CA -0.844 61.317 62.100 0.102 0.000 1.018 38 T CB 1.465 70.434 68.868 0.167 0.000 1.151 38 T HN 0.156 nan 8.240 nan 0.000 0.529 39 D N 0.932 121.358 120.400 0.043 0.000 2.117 39 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 39 D C 2.219 178.525 176.300 0.010 0.000 0.987 39 D CA 1.406 55.421 54.000 0.024 0.000 0.829 39 D CB -0.438 40.367 40.800 0.008 0.000 0.961 39 D HN 0.576 nan 8.370 nan 0.000 0.460 40 A N 0.129 122.935 122.820 -0.024 0.000 1.858 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 40 A C 2.173 179.699 177.584 -0.097 0.000 1.190 40 A CA 1.207 53.184 52.037 -0.100 0.000 0.617 40 A CB -1.259 17.624 19.000 -0.196 0.000 0.827 40 A HN 0.299 nan 8.150 nan 0.000 0.443 41 Y N -0.859 119.426 120.300 -0.025 0.000 2.333 41 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 41 Y C 2.724 178.600 175.900 -0.040 0.000 1.144 41 Y CA 1.473 59.553 58.100 -0.033 0.000 1.228 41 Y CB -0.073 38.368 38.460 -0.031 0.000 0.985 41 Y HN 0.240 nan 8.280 nan 0.000 0.542 42 R N -0.224 120.351 120.500 0.125 0.000 2.075 42 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 42 R C 2.520 178.832 176.300 0.020 0.000 1.126 42 R CA 1.145 57.285 56.100 0.068 0.000 0.963 42 R CB -0.643 29.696 30.300 0.066 0.000 0.858 42 R HN 0.413 nan 8.270 nan 0.000 0.435 43 G N 0.458 109.265 108.800 0.011 0.000 2.422 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 43 G C 1.400 176.287 174.900 -0.021 0.000 1.146 43 G CA 0.674 45.769 45.100 -0.009 0.000 0.769 43 G HN 0.203 nan 8.290 nan 0.000 0.547 44 M N 0.609 120.199 119.600 -0.016 0.000 2.086 44 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 44 M C 2.829 179.097 176.300 -0.054 0.000 1.067 44 M CA 1.625 56.913 55.300 -0.020 0.000 1.116 44 M CB -0.474 32.134 32.600 0.014 0.000 1.348 44 M HN 0.232 nan 8.290 nan 0.000 0.407 45 V N -1.814 118.039 119.914 -0.101 0.000 2.809 45 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 45 V C 2.250 178.182 176.094 -0.271 0.000 1.080 45 V CA 1.530 63.665 62.300 -0.275 0.000 1.102 45 V CB -1.440 30.072 31.823 -0.517 0.000 0.705 45 V HN 0.349 nan 8.190 nan 0.000 0.475 46 A N 0.403 123.140 122.820 -0.137 0.000 1.929 46 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 46 A C 2.383 179.948 177.584 -0.030 0.000 1.176 46 A CA 1.857 53.857 52.037 -0.061 0.000 0.628 46 A CB -0.525 18.466 19.000 -0.016 0.000 0.816 46 A HN 0.593 nan 8.150 nan 0.000 0.444 47 K N -0.403 119.979 120.400 -0.029 0.000 2.155 47 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 47 K C 1.334 177.958 176.600 0.040 0.000 1.052 47 K CA 1.267 57.553 56.287 -0.001 0.000 0.948 47 K CB -0.034 32.460 32.500 -0.009 0.000 0.728 47 K HN 0.252 nan 8.250 nan 0.000 0.448 48 V N 1.823 121.748 119.914 0.018 0.000 3.406 48 V HA -0.133 3.987 4.120 -0.000 0.000 0.263 48 V C 1.890 178.048 176.094 0.108 0.000 1.172 48 V CA 0.636 62.989 62.300 0.088 0.000 1.140 48 V CB -0.470 31.360 31.823 0.011 0.000 0.784 48 V HN 0.467 nan 8.190 nan 0.000 0.467 49 N N 1.688 120.405 118.700 0.029 0.000 2.171 49 N HA -0.299 4.441 4.740 -0.000 0.000 0.200 49 N C 1.229 176.769 175.510 0.049 0.000 0.991 49 N CA 2.418 55.517 53.050 0.081 0.000 0.906 49 N CB -0.064 38.473 38.487 0.083 0.000 1.060 49 N HN 0.535 nan 8.380 nan 0.000 0.510 50 D N -1.303 119.041 120.400 -0.094 0.000 2.347 50 D HA -0.049 4.591 4.640 -0.000 0.000 0.213 50 D C 0.535 176.474 176.300 -0.602 0.000 0.985 50 D CA 0.527 54.300 54.000 -0.380 0.000 0.879 50 D CB -0.152 40.298 40.800 -0.584 0.000 0.919 50 D HN 0.413 nan 8.370 nan 0.000 0.526 51 F N 0.203 120.156 119.950 0.005 0.000 2.683 51 F HA 0.245 4.772 4.527 -0.000 0.000 0.306 51 F C 0.425 176.232 175.800 0.010 0.000 1.102 51 F CA -0.361 57.638 58.000 -0.001 0.000 1.244 51 F CB 1.008 40.002 39.000 -0.010 0.000 1.029 51 F HN -0.302 nan 8.300 nan 0.000 0.545 52 V N -0.181 119.818 119.914 0.142 0.000 3.167 52 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 52 V C -1.357 174.821 176.094 0.140 0.000 1.207 52 V CA -1.006 61.373 62.300 0.133 0.000 1.059 52 V CB 2.268 34.165 31.823 0.124 0.000 1.079 52 V HN -0.062 nan 8.190 nan 0.000 0.446 53 A N 2.644 125.523 122.820 0.099 0.000 2.353 53 A HA 0.915 5.235 4.320 -0.000 0.000 0.299 53 A C -1.145 176.420 177.584 -0.032 0.000 1.089 53 A CA -0.373 51.625 52.037 -0.066 0.000 0.736 53 A CB 0.926 19.782 19.000 -0.240 0.000 1.195 53 A HN 1.371 nan 8.150 nan 0.000 0.447 54 F N 0.629 120.411 119.950 -0.279 0.000 2.664 54 F HA 0.978 5.505 4.527 -0.000 0.000 0.317 54 F C 0.166 175.803 175.800 -0.270 0.000 1.108 54 F CA -0.406 57.447 58.000 -0.244 0.000 0.957 54 F CB 1.468 40.357 39.000 -0.186 0.000 1.365 54 F HN 1.302 nan 8.300 nan 0.000 0.475 55 G N 0.418 109.097 108.800 -0.201 0.000 2.336 55 G HA2 0.281 4.241 3.960 -0.000 0.000 0.300 55 G HA3 0.281 4.241 3.960 -0.000 0.000 0.300 55 G C -2.375 172.574 174.900 0.082 0.000 1.375 55 G CA -1.033 43.912 45.100 -0.259 0.000 0.885 55 G HN 1.044 nan 8.290 nan 0.000 0.599 56 E N 1.388 121.723 120.200 0.223 0.000 2.152 56 E HA 0.462 4.812 4.350 -0.000 0.000 0.285 56 E C -2.005 174.644 176.600 0.082 0.000 1.043 56 E CA -1.766 54.760 56.400 0.210 0.000 0.839 56 E CB 1.297 31.110 29.700 0.188 0.000 1.069 56 E HN 0.258 nan 8.360 nan 0.000 0.399 57 P HA 0.041 nan 4.420 nan 0.000 0.279 57 P C -0.669 176.645 177.300 0.023 0.000 1.252 57 P CA -0.532 62.584 63.100 0.027 0.000 0.811 57 P CB 1.294 33.003 31.700 0.015 0.000 1.035 58 S N 0.403 116.116 115.700 0.022 0.000 2.580 58 S HA 0.043 4.513 4.470 -0.000 0.000 0.274 58 S C 1.472 176.086 174.600 0.025 0.000 1.329 58 S CA -0.184 58.031 58.200 0.025 0.000 1.036 58 S CB 0.886 64.101 63.200 0.024 0.000 0.919 58 S HN 0.518 nan 8.310 nan 0.000 0.515 59 Q N 1.438 121.260 119.800 0.037 0.000 2.133 59 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 59 Q C 1.767 177.788 176.000 0.035 0.000 0.991 59 Q CA 2.543 58.374 55.803 0.047 0.000 0.867 59 Q CB -0.391 28.398 28.738 0.085 0.000 0.911 59 Q HN 0.915 nan 8.270 nan 0.000 0.417 60 E N -0.832 119.387 120.200 0.030 0.000 2.023 60 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 60 E C 2.101 178.710 176.600 0.014 0.000 1.003 60 E CA 1.786 58.199 56.400 0.022 0.000 0.809 60 E CB -0.260 29.451 29.700 0.019 0.000 0.755 60 E HN 0.438 nan 8.360 nan 0.000 0.449 61 T N 1.895 116.456 114.554 0.013 0.000 2.720 61 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 61 T C 1.859 176.561 174.700 0.002 0.000 1.037 61 T CA 0.957 63.061 62.100 0.007 0.000 1.144 61 T CB -0.271 68.603 68.868 0.009 0.000 0.864 61 T HN 0.019 nan 8.240 nan 0.000 0.444 62 L N 1.373 122.597 121.223 0.003 0.000 2.083 62 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 62 L C 2.209 179.074 176.870 -0.009 0.000 1.083 62 L CA 1.720 56.556 54.840 -0.007 0.000 0.752 62 L CB -0.651 41.402 42.059 -0.011 0.000 0.899 62 L HN 0.263 nan 8.230 nan 0.000 0.433 63 E N -1.369 118.831 120.200 0.001 0.000 2.106 63 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 63 E C 1.908 178.506 176.600 -0.003 0.000 0.984 63 E CA 1.559 57.961 56.400 0.003 0.000 0.806 63 E CB -0.123 29.586 29.700 0.016 0.000 0.750 63 E HN 0.525 nan 8.360 nan 0.000 0.458 64 T N 0.754 115.306 114.554 -0.003 0.000 2.708 64 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 64 T C 2.105 176.795 174.700 -0.016 0.000 1.037 64 T CA 0.993 63.089 62.100 -0.007 0.000 1.146 64 T CB -0.234 68.630 68.868 -0.006 0.000 0.865 64 T HN -0.028 nan 8.240 nan 0.000 0.435 65 V N 1.443 121.347 119.914 -0.017 0.000 2.295 65 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 65 V C 2.520 178.591 176.094 -0.038 0.000 1.049 65 V CA 1.457 63.742 62.300 -0.025 0.000 1.024 65 V CB -0.651 31.160 31.823 -0.020 0.000 0.648 65 V HN 0.421 nan 8.190 nan 0.000 0.447 66 L N -0.117 121.083 121.223 -0.038 0.000 2.012 66 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 66 L C 2.728 179.563 176.870 -0.060 0.000 1.073 66 L CA 1.719 56.527 54.840 -0.053 0.000 0.748 66 L CB -0.797 41.237 42.059 -0.042 0.000 0.891 66 L HN 0.382 nan 8.230 nan 0.000 0.431 67 A N -1.142 121.655 122.820 -0.038 0.000 1.902 67 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 67 A C 2.428 179.983 177.584 -0.048 0.000 1.181 67 A CA 2.555 54.572 52.037 -0.033 0.000 0.623 67 A CB -0.843 18.149 19.000 -0.012 0.000 0.818 67 A HN 0.401 nan 8.150 nan 0.000 0.443 68 T N -2.304 112.222 114.554 -0.046 0.000 2.937 68 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 68 T C 1.747 176.411 174.700 -0.061 0.000 1.051 68 T CA 1.025 63.095 62.100 -0.049 0.000 1.141 68 T CB -0.109 68.735 68.868 -0.040 0.000 0.879 68 T HN 0.356 nan 8.240 nan 0.000 0.459 69 R N 0.424 120.884 120.500 -0.067 0.000 2.446 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.254 69 R C 0.703 176.936 176.300 -0.112 0.000 0.918 69 R CA 0.023 56.076 56.100 -0.079 0.000 1.069 69 R CB -0.108 30.155 30.300 -0.062 0.000 1.194 69 R HN 0.361 nan 8.270 nan 0.000 0.534 70 A N 1.629 124.372 122.820 -0.127 0.000 2.386 70 A HA 0.352 4.672 4.320 -0.000 0.000 0.248 70 A C -0.184 177.261 177.584 -0.231 0.000 1.082 70 A CA 0.159 52.097 52.037 -0.165 0.000 0.789 70 A CB 0.536 19.437 19.000 -0.165 0.000 1.025 70 A HN 0.160 nan 8.150 nan 0.000 0.490 71 E N 0.850 120.900 120.200 -0.252 0.000 2.429 71 E HA 0.435 4.785 4.350 -0.000 0.000 0.276 71 E C -2.803 173.596 176.600 -0.334 0.000 0.953 71 E CA -1.902 54.321 56.400 -0.295 0.000 0.787 71 E CB 1.910 31.500 29.700 -0.184 0.000 1.307 71 E HN 0.411 nan 8.360 nan 0.000 0.458 72 P HA 0.032 nan 4.420 nan 0.000 0.275 72 P C 0.425 177.681 177.300 -0.074 0.000 1.266 72 P CA -0.468 62.502 63.100 -0.218 0.000 0.793 72 P CB 0.564 32.221 31.700 -0.072 0.000 1.074 73 L N -0.326 120.902 121.223 0.009 0.000 2.191 73 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 73 L C 0.500 177.376 176.870 0.009 0.000 1.103 73 L CA 1.933 56.784 54.840 0.017 0.000 0.769 73 L CB -0.880 41.207 42.059 0.046 0.000 0.908 73 L HN 0.411 nan 8.230 nan 0.000 0.438 74 E N -1.920 118.288 120.200 0.014 0.000 2.304 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.277 74 E C -0.314 176.293 176.600 0.011 0.000 0.898 74 E CA -0.094 56.313 56.400 0.011 0.000 0.764 74 E CB 1.750 31.463 29.700 0.023 0.000 1.216 74 E HN 0.055 nan 8.360 nan 0.000 0.419 75 G N 2.278 111.078 108.800 -0.001 0.000 2.612 75 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 75 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 75 G C -0.159 174.726 174.900 -0.025 0.000 1.274 75 G CA -0.511 44.590 45.100 0.001 0.000 0.849 75 G HN 0.593 nan 8.290 nan 0.000 0.595 76 D N 0.410 120.800 120.400 -0.016 0.000 2.194 76 D HA 0.202 4.842 4.640 -0.000 0.000 0.204 76 D C 2.042 178.309 176.300 -0.054 0.000 0.964 76 D CA 1.359 55.340 54.000 -0.032 0.000 0.846 76 D CB -0.263 40.531 40.800 -0.011 0.000 0.962 76 D HN 1.327 nan 8.370 nan 0.000 0.490 77 A N 1.839 124.647 122.820 -0.021 0.000 2.512 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.276 77 A C -0.263 177.222 177.584 -0.165 0.000 0.917 77 A CA 0.520 52.548 52.037 -0.015 0.000 1.061 77 A CB -0.118 18.952 19.000 0.117 0.000 0.761 77 A HN 0.002 nan 8.150 nan 0.000 0.396 78 D N 1.307 121.656 120.400 -0.085 0.000 2.390 78 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 78 D C 0.012 176.167 176.300 -0.241 0.000 1.144 78 D CA 0.116 54.041 54.000 -0.124 0.000 0.880 78 D CB 1.032 41.820 40.800 -0.019 0.000 1.182 78 D HN 0.229 nan 8.370 nan 0.000 0.451 79 V N 4.146 123.862 119.914 -0.331 0.000 2.258 79 V HA 0.163 4.283 4.120 -0.000 0.000 0.258 79 V C -0.061 176.008 176.094 -0.042 0.000 1.121 79 V CA -0.470 61.609 62.300 -0.368 0.000 0.942 79 V CB -0.062 31.462 31.823 -0.499 0.000 1.170 79 V HN 0.507 nan 8.190 nan 0.000 0.487 80 D N 1.417 121.893 120.400 0.127 0.000 2.592 80 D HA 0.288 4.928 4.640 -0.000 0.000 0.259 80 D C 0.771 177.189 176.300 0.196 0.000 1.144 80 D CA -0.852 53.227 54.000 0.131 0.000 1.080 80 D CB 0.726 41.594 40.800 0.113 0.000 1.225 80 D HN 0.068 nan 8.370 nan 0.000 0.619 81 D N -0.355 120.128 120.400 0.138 0.000 2.116 81 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 81 D C 1.486 177.877 176.300 0.151 0.000 0.998 81 D CA 1.369 55.449 54.000 0.133 0.000 0.836 81 D CB -0.009 40.843 40.800 0.088 0.000 0.951 81 D HN 0.706 nan 8.370 nan 0.000 0.449 82 E N -0.427 119.855 120.200 0.138 0.000 2.118 82 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 82 E C 2.095 178.777 176.600 0.137 0.000 0.992 82 E CA 0.906 57.370 56.400 0.107 0.000 0.804 82 E CB -0.163 29.592 29.700 0.091 0.000 0.741 82 E HN 0.348 nan 8.360 nan 0.000 0.458 83 W N 0.491 121.843 121.300 0.087 0.000 2.354 83 W HA -0.225 4.436 4.660 0.000 0.000 0.315 83 W C 2.140 178.775 176.519 0.192 0.000 1.206 83 W CA 1.787 59.233 57.345 0.169 0.000 1.290 83 W CB -0.426 29.116 29.460 0.136 0.000 1.152 83 W HN -0.094 nan 8.180 nan 0.000 0.489 84 V N 1.421 121.666 119.914 0.552 0.000 2.252 84 V HA -0.389 3.731 4.120 -0.000 0.000 0.249 84 V C 2.448 178.655 176.094 0.188 0.000 1.056 84 V CA 2.418 64.978 62.300 0.433 0.000 1.022 84 V CB -1.982 30.035 31.823 0.323 0.000 0.641 84 V HN 0.373 nan 8.190 nan 0.000 0.445 85 A N -0.427 122.458 122.820 0.108 0.000 1.892 85 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 85 A C 2.182 179.706 177.584 -0.101 0.000 1.188 85 A CA 2.199 54.246 52.037 0.017 0.000 0.631 85 A CB -0.527 18.480 19.000 0.012 0.000 0.822 85 A HN 0.664 nan 8.150 nan 0.000 0.447 86 E N -1.793 118.268 120.200 -0.231 0.000 2.285 86 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 86 E C 1.437 177.629 176.600 -0.679 0.000 0.997 86 E CA 0.910 57.028 56.400 -0.470 0.000 0.845 86 E CB -0.045 29.276 29.700 -0.632 0.000 0.782 86 E HN 0.773 nan 8.360 nan 0.000 0.491 87 H N -1.060 117.765 119.070 -0.408 0.000 3.017 87 H HA 0.203 4.759 4.556 -0.000 0.000 0.255 87 H C 0.571 175.814 175.328 -0.142 0.000 0.990 87 H CA 0.444 56.245 56.048 -0.412 0.000 1.205 87 H CB 0.899 30.085 29.762 -0.959 0.000 1.460 87 H HN -0.022 nan 8.280 nan 0.000 0.478 88 T N 0.739 115.342 114.554 0.082 0.000 2.910 88 T HA 0.124 4.474 4.350 -0.000 0.000 0.279 88 T C 0.563 175.304 174.700 0.068 0.000 0.989 88 T CA -0.608 61.606 62.100 0.190 0.000 0.968 88 T CB 1.417 70.517 68.868 0.385 0.000 1.135 88 T HN 0.006 nan 8.240 nan 0.000 0.562 89 D N -0.238 120.160 120.400 -0.004 0.000 2.319 89 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 89 D C -0.365 175.510 176.300 -0.709 0.000 1.094 89 D CA 0.466 54.259 54.000 -0.345 0.000 0.856 89 D CB -0.088 40.454 40.800 -0.429 0.000 0.915 89 D HN 0.407 nan 8.370 nan 0.000 0.517 90 Y N -0.187 120.147 120.300 0.056 0.000 2.654 90 Y HA 0.288 4.838 4.550 0.000 0.000 0.327 90 Y C 1.302 177.229 175.900 0.046 0.000 1.122 90 Y CA -1.049 57.088 58.100 0.061 0.000 1.227 90 Y CB 0.967 39.478 38.460 0.086 0.000 1.370 90 Y HN -0.327 nan 8.280 nan 0.000 0.528 91 D N -0.694 119.814 120.400 0.180 0.000 2.380 91 D HA 0.062 4.702 4.640 -0.000 0.000 0.212 91 D C -0.405 175.965 176.300 0.117 0.000 1.021 91 D CA 0.942 55.004 54.000 0.102 0.000 0.884 91 D CB 0.317 41.157 40.800 0.066 0.000 1.001 91 D HN 0.641 nan 8.370 nan 0.000 0.506 92 D N -1.215 119.279 120.400 0.155 0.000 2.692 92 D HA 0.111 4.751 4.640 -0.000 0.000 0.303 92 D C 1.034 177.415 176.300 0.135 0.000 1.278 92 D CA -0.667 53.411 54.000 0.130 0.000 0.852 92 D CB 0.578 41.431 40.800 0.089 0.000 1.375 92 D HN -0.183 nan 8.370 nan 0.000 0.453 93 I N 0.279 120.912 120.570 0.104 0.000 2.151 93 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 93 I C 2.209 178.356 176.117 0.051 0.000 1.080 93 I CA 1.604 62.949 61.300 0.073 0.000 1.339 93 I CB -0.327 37.705 38.000 0.054 0.000 1.039 93 I HN 0.313 nan 8.210 nan 0.000 0.409 94 S N 0.751 116.487 115.700 0.060 0.000 2.359 94 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 94 S C 2.122 176.776 174.600 0.090 0.000 1.035 94 S CA 1.502 59.740 58.200 0.064 0.000 1.018 94 S CB -0.865 62.367 63.200 0.053 0.000 0.876 94 S HN 0.668 nan 8.310 nan 0.000 0.448 95 G N 1.472 110.340 108.800 0.113 0.000 2.422 95 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 95 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 95 G C 1.383 176.274 174.900 -0.015 0.000 1.146 95 G CA 0.928 46.139 45.100 0.186 0.000 0.769 95 G HN 0.404 nan 8.290 nan 0.000 0.547 96 L N 1.386 122.508 121.223 -0.168 0.000 2.005 96 L HA 0.228 4.568 4.340 -0.000 0.000 0.207 96 L C 3.087 179.777 176.870 -0.300 0.000 1.072 96 L CA 2.222 56.758 54.840 -0.505 0.000 0.744 96 L CB -0.974 40.966 42.059 -0.199 0.000 0.895 96 L HN 0.218 nan 8.230 nan 0.000 0.433 97 A N -0.901 121.854 122.820 -0.107 0.000 1.948 97 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 97 A C 2.302 179.861 177.584 -0.040 0.000 1.177 97 A CA 2.164 54.167 52.037 -0.057 0.000 0.636 97 A CB -1.291 17.709 19.000 0.001 0.000 0.815 97 A HN 0.592 nan 8.150 nan 0.000 0.449 98 F N 0.800 120.690 119.950 -0.099 0.000 2.113 98 F HA -0.011 4.516 4.527 -0.000 0.000 0.297 98 F C 2.517 178.275 175.800 -0.069 0.000 1.103 98 F CA 1.204 59.169 58.000 -0.058 0.000 1.248 98 F CB -0.518 38.473 39.000 -0.015 0.000 0.999 98 F HN 0.239 nan 8.300 nan 0.000 0.475 99 A N 0.629 123.340 122.820 -0.182 0.000 1.933 99 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 99 A C 2.306 179.742 177.584 -0.248 0.000 1.175 99 A CA 1.707 53.616 52.037 -0.213 0.000 0.628 99 A CB -1.159 17.742 19.000 -0.166 0.000 0.814 99 A HN 0.506 nan 8.150 nan 0.000 0.444 100 L N -0.766 120.314 121.223 -0.239 0.000 1.994 100 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 100 L C 2.611 179.366 176.870 -0.193 0.000 1.071 100 L CA 1.393 56.125 54.840 -0.180 0.000 0.745 100 L CB -0.607 41.364 42.059 -0.148 0.000 0.892 100 L HN 0.372 nan 8.230 nan 0.000 0.431 101 L N -0.384 120.703 121.223 -0.227 0.000 2.083 101 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 101 L C 2.610 179.314 176.870 -0.278 0.000 1.083 101 L CA 1.548 56.254 54.840 -0.223 0.000 0.752 101 L CB -0.523 41.414 42.059 -0.203 0.000 0.899 101 L HN 0.388 nan 8.230 nan 0.000 0.433 102 S N -1.316 114.129 115.700 -0.426 0.000 2.607 102 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 102 S C 0.553 175.028 174.600 -0.209 0.000 0.969 102 S CA -0.049 57.922 58.200 -0.380 0.000 0.927 102 S CB -0.255 62.578 63.200 -0.612 0.000 0.772 102 S HN 0.469 nan 8.310 nan 0.000 0.533 103 E N -0.031 120.062 120.200 -0.179 0.000 2.320 103 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 103 E C 0.310 176.873 176.600 -0.062 0.000 1.183 103 E CA 0.619 56.953 56.400 -0.111 0.000 0.713 103 E CB -1.263 28.380 29.700 -0.095 0.000 1.226 103 E HN 0.524 nan 8.360 nan 0.000 0.382 104 E N -0.301 119.867 120.200 -0.053 0.000 2.415 104 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 104 E C 0.428 177.061 176.600 0.055 0.000 1.007 104 E CA 1.106 57.516 56.400 0.016 0.000 0.890 104 E CB 0.870 30.604 29.700 0.057 0.000 0.891 104 E HN 0.251 nan 8.360 nan 0.000 0.496 105 T N -1.940 112.633 114.554 0.031 0.000 2.665 105 T HA 0.511 4.861 4.350 -0.000 0.000 0.303 105 T C -1.491 173.216 174.700 0.012 0.000 1.334 105 T CA -0.120 62.015 62.100 0.058 0.000 1.011 105 T CB 0.853 69.807 68.868 0.143 0.000 1.573 105 T HN 0.062 nan 8.240 nan 0.000 0.492 106 T N 0.086 114.659 114.554 0.031 0.000 2.896 106 T HA 0.575 4.925 4.350 -0.000 0.000 0.297 106 T C 1.379 176.095 174.700 0.026 0.000 1.108 106 T CA -0.877 61.228 62.100 0.009 0.000 1.004 106 T CB 1.087 69.966 68.868 0.018 0.000 1.159 106 T HN 0.450 nan 8.240 nan 0.000 0.499 107 L N 0.281 121.508 121.223 0.006 0.000 2.042 107 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 107 L C 3.131 180.029 176.870 0.046 0.000 1.076 107 L CA 1.503 56.353 54.840 0.016 0.000 0.749 107 L CB -0.449 41.603 42.059 -0.012 0.000 0.893 107 L HN 0.747 nan 8.230 nan 0.000 0.432 108 R N 0.374 120.900 120.500 0.043 0.000 2.081 108 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 108 R C 2.198 178.542 176.300 0.073 0.000 1.131 108 R CA 1.721 57.854 56.100 0.055 0.000 0.960 108 R CB -0.188 30.143 30.300 0.051 0.000 0.856 108 R HN 0.360 nan 8.270 nan 0.000 0.436 109 E N -0.241 120.004 120.200 0.074 0.000 2.267 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 109 E C 0.710 177.377 176.600 0.113 0.000 0.998 109 E CA 0.916 57.367 56.400 0.085 0.000 0.830 109 E CB 0.305 30.054 29.700 0.082 0.000 0.751 109 E HN 0.333 nan 8.360 nan 0.000 0.491 110 Q N -1.026 118.855 119.800 0.136 0.000 2.188 110 Q HA 0.155 4.495 4.340 -0.000 0.000 0.212 110 Q C 0.662 176.795 176.000 0.221 0.000 0.846 110 Q CA 0.548 56.465 55.803 0.190 0.000 0.989 110 Q CB 1.296 30.174 28.738 0.235 0.000 1.114 110 Q HN 0.373 nan 8.270 nan 0.000 0.488 111 G N 1.056 109.958 108.800 0.170 0.000 2.147 111 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 111 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 111 G C -0.101 174.914 174.900 0.192 0.000 1.005 111 G CA 0.101 45.313 45.100 0.187 0.000 0.713 111 G HN 0.297 nan 8.290 nan 0.000 0.515 112 L N 0.443 121.733 121.223 0.112 0.000 2.334 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 112 L C 1.067 177.931 176.870 -0.010 0.000 1.013 112 L CA -0.808 54.034 54.840 0.003 0.000 0.816 112 L CB 1.922 43.964 42.059 -0.029 0.000 1.278 112 L HN 0.208 nan 8.230 nan 0.000 0.431 113 S N 2.071 117.742 115.700 -0.049 0.000 2.549 113 S HA 0.135 4.605 4.470 -0.000 0.000 0.286 113 S C -1.672 172.915 174.600 -0.022 0.000 1.314 113 S CA -0.889 57.294 58.200 -0.028 0.000 1.062 113 S CB 0.785 63.956 63.200 -0.049 0.000 0.865 113 S HN 0.386 nan 8.310 nan 0.000 0.498 114 P HA 0.059 nan 4.420 nan 0.000 0.228 114 P C -0.221 177.079 177.300 -0.000 0.000 1.151 114 P CA 0.769 63.875 63.100 0.010 0.000 0.770 114 P CB 0.030 31.753 31.700 0.039 0.000 0.786 115 T N 0.474 115.022 114.554 -0.009 0.000 2.823 115 T HA 0.456 4.806 4.350 -0.000 0.000 0.279 115 T C -0.188 174.451 174.700 -0.103 0.000 0.998 115 T CA -0.526 61.554 62.100 -0.033 0.000 0.994 115 T CB 1.103 69.973 68.868 0.004 0.000 0.960 115 T HN -0.172 nan 8.240 nan 0.000 0.448 116 L N 3.739 124.898 121.223 -0.106 0.000 2.264 116 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 116 L C 0.607 177.365 176.870 -0.187 0.000 1.039 116 L CA -0.659 54.108 54.840 -0.122 0.000 0.829 116 L CB 0.608 42.624 42.059 -0.071 0.000 1.211 116 L HN 0.433 nan 8.230 nan 0.000 0.427 117 R N 4.689 125.021 120.500 -0.281 0.000 2.429 117 R HA 0.338 4.678 4.340 -0.000 0.000 0.302 117 R C -0.402 175.832 176.300 -0.110 0.000 1.268 117 R CA -0.259 55.610 56.100 -0.384 0.000 1.090 117 R CB 0.001 30.043 30.300 -0.429 0.000 1.102 117 R HN 0.533 nan 8.270 nan 0.000 0.522 118 L N 1.167 122.378 121.223 -0.019 0.000 2.475 118 L HA 0.257 4.597 4.340 -0.000 0.000 0.253 118 L C 0.740 177.672 176.870 0.104 0.000 1.198 118 L CA -0.636 54.234 54.840 0.049 0.000 0.814 118 L CB 0.185 42.279 42.059 0.059 0.000 1.134 118 L HN 0.488 nan 8.230 nan 0.000 0.478 119 H N 0.404 119.480 119.070 0.010 0.000 2.488 119 H HA 0.324 4.880 4.556 -0.000 0.000 0.347 119 H C -2.407 172.933 175.328 0.019 0.000 1.174 119 H CA -1.609 54.446 56.048 0.011 0.000 1.307 119 H CB 1.616 31.377 29.762 -0.001 0.000 1.517 119 H HN 0.265 nan 8.280 nan 0.000 0.554 120 P HA 0.018 nan 4.420 nan 0.000 0.267 120 P C -2.582 174.777 177.300 0.099 0.000 1.200 120 P CA -0.870 62.187 63.100 -0.072 0.000 0.772 120 P CB 0.130 31.708 31.700 -0.204 0.000 0.855 121 P HA 0.022 nan 4.420 nan 0.000 0.265 121 P C -0.488 176.843 177.300 0.053 0.000 1.222 121 P CA 0.383 63.522 63.100 0.066 0.000 0.767 121 P CB 0.413 32.144 31.700 0.052 0.000 0.801 122 R N 2.771 123.318 120.500 0.079 0.000 2.421 122 R HA 0.323 4.663 4.340 -0.000 0.000 0.305 122 R C 1.556 177.873 176.300 0.028 0.000 1.039 122 R CA 0.767 56.900 56.100 0.055 0.000 1.003 122 R CB -0.410 29.911 30.300 0.034 0.000 0.959 122 R HN 0.812 nan 8.270 nan 0.000 0.427 123 G N 1.486 110.296 108.800 0.015 0.000 2.176 123 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 123 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 123 G C 0.523 175.421 174.900 -0.003 0.000 0.979 123 G CA -0.135 44.970 45.100 0.008 0.000 0.641 123 G HN 1.224 nan 8.290 nan 0.000 0.530 124 G N -0.487 108.296 108.800 -0.027 0.000 2.755 124 G HA2 0.245 4.205 3.960 -0.000 0.000 0.686 124 G HA3 0.245 4.205 3.960 -0.000 0.000 0.686 124 G C -0.043 174.847 174.900 -0.016 0.000 1.427 124 G CA 0.465 45.511 45.100 -0.090 0.000 0.873 124 G HN 2.075 nan 8.290 nan 0.000 0.580 125 H N -0.776 118.317 119.070 0.039 0.000 2.497 125 H HA 0.607 5.163 4.556 -0.000 0.000 0.331 125 H C 0.028 175.380 175.328 0.041 0.000 1.457 125 H CA -0.178 55.898 56.048 0.045 0.000 1.459 125 H CB 1.268 31.062 29.762 0.054 0.000 1.728 125 H HN 0.320 nan 8.280 nan 0.000 0.691 126 D N -0.395 120.155 120.400 0.249 0.000 2.336 126 D HA 0.191 4.831 4.640 -0.000 0.000 0.229 126 D C 0.680 177.048 176.300 0.113 0.000 1.061 126 D CA 1.102 55.181 54.000 0.132 0.000 0.875 126 D CB -0.068 40.765 40.800 0.056 0.000 0.904 126 D HN 0.830 nan 8.370 nan 0.000 0.525 127 G N 0.053 108.944 108.800 0.152 0.000 2.784 127 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G C 0.263 175.085 174.900 -0.130 0.000 1.156 127 G CA -0.380 44.761 45.100 0.069 0.000 0.757 127 G HN 0.265 nan 8.290 nan 0.000 0.642 128 V N -1.781 118.069 119.914 -0.107 0.000 3.249 128 V HA 0.484 4.604 4.120 -0.000 0.000 0.338 128 V C 1.277 177.291 176.094 -0.134 0.000 1.363 128 V CA 0.875 63.091 62.300 -0.141 0.000 1.205 128 V CB 0.015 31.784 31.823 -0.092 0.000 1.164 128 V HN 0.661 nan 8.190 nan 0.000 0.458 129 K N -0.428 119.872 120.400 -0.168 0.000 2.373 129 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 129 K C -0.187 176.045 176.600 -0.613 0.000 1.054 129 K CA -0.071 56.004 56.287 -0.353 0.000 1.065 129 K CB 0.490 32.765 32.500 -0.375 0.000 0.886 129 K HN 0.569 nan 8.250 nan 0.000 0.546 130 H N 0.036 119.065 119.070 -0.069 0.000 2.895 130 H HA 0.284 4.840 4.556 -0.000 0.000 0.373 130 H C -2.685 172.594 175.328 -0.082 0.000 1.174 130 H CA -2.014 53.992 56.048 -0.070 0.000 1.144 130 H CB 2.120 31.850 29.762 -0.055 0.000 1.793 130 H HN -0.127 nan 8.280 nan 0.000 0.551 131 P HA 0.066 nan 4.420 nan 0.000 0.282 131 P C 0.959 178.222 177.300 -0.061 0.000 1.287 131 P CA -0.423 62.663 63.100 -0.023 0.000 0.792 131 P CB 1.610 33.293 31.700 -0.028 0.000 1.163 132 V N 0.878 120.704 119.914 -0.146 0.000 2.287 132 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 132 V C 2.466 178.468 176.094 -0.153 0.000 1.053 132 V CA 2.071 64.234 62.300 -0.228 0.000 1.027 132 V CB -1.266 30.301 31.823 -0.427 0.000 0.646 132 V HN 0.597 nan 8.190 nan 0.000 0.447 133 K N -0.216 120.111 120.400 -0.121 0.000 2.281 133 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 133 K C 1.564 178.117 176.600 -0.079 0.000 1.046 133 K CA 1.247 57.479 56.287 -0.091 0.000 0.938 133 K CB -0.111 32.347 32.500 -0.071 0.000 0.737 133 K HN 0.569 nan 8.250 nan 0.000 0.458 134 E N -0.674 119.481 120.200 -0.075 0.000 2.465 134 E HA 0.068 4.417 4.350 -0.000 0.000 0.195 134 E C 0.507 177.032 176.600 -0.125 0.000 1.028 134 E CA 0.091 56.432 56.400 -0.098 0.000 0.899 134 E CB 0.862 30.510 29.700 -0.086 0.000 1.032 134 E HN 0.447 nan 8.360 nan 0.000 0.468 135 G N 0.993 109.737 108.800 -0.093 0.000 2.175 135 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G C 0.584 175.459 174.900 -0.042 0.000 0.982 135 G CA -0.150 44.902 45.100 -0.079 0.000 0.641 135 G HN 0.480 nan 8.290 nan 0.000 0.527 136 G N -1.120 107.671 108.800 -0.015 0.000 2.510 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.280 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.280 136 G C 0.471 175.350 174.900 -0.035 0.000 1.386 136 G CA 0.695 45.811 45.100 0.026 0.000 1.047 136 G HN 0.504 nan 8.290 nan 0.000 0.527 137 Q N -1.587 118.188 119.800 -0.041 0.000 2.149 137 Q HA 0.349 4.689 4.340 -0.000 0.000 0.221 137 Q C 0.188 176.244 176.000 0.094 0.000 0.807 137 Q CA -0.091 55.712 55.803 0.001 0.000 1.000 137 Q CB 0.040 28.728 28.738 -0.083 0.000 1.157 137 Q HN 0.413 nan 8.270 nan 0.000 0.487 138 L N -0.552 120.686 121.223 0.025 0.000 2.399 138 L HA 0.773 5.113 4.340 -0.000 0.000 0.265 138 L C 0.941 177.865 176.870 0.089 0.000 1.089 138 L CA -0.198 54.671 54.840 0.048 0.000 0.802 138 L CB 0.990 43.020 42.059 -0.048 0.000 1.180 138 L HN 0.301 nan 8.230 nan 0.000 0.454 139 G N 1.003 109.885 108.800 0.137 0.000 2.642 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 139 G C -0.481 174.332 174.900 -0.145 0.000 1.338 139 G CA -0.317 44.872 45.100 0.148 0.000 0.883 139 G HN 0.740 nan 8.290 nan 0.000 0.570 140 K N 0.479 120.543 120.400 -0.559 0.000 2.382 140 K HA 0.361 4.681 4.320 -0.000 0.000 0.275 140 K C 0.265 176.629 176.600 -0.394 0.000 1.009 140 K CA 0.085 55.705 56.287 -1.113 0.000 0.970 140 K CB 0.020 32.088 32.500 -0.721 0.000 0.934 140 K HN 0.608 nan 8.250 nan 0.000 0.479 141 H N 1.302 120.011 119.070 -0.603 0.000 2.771 141 H HA 0.123 4.679 4.556 -0.000 0.000 0.367 141 H C -0.820 174.375 175.328 -0.222 0.000 1.172 141 H CA -1.127 54.733 56.048 -0.313 0.000 1.186 141 H CB 1.789 31.409 29.762 -0.236 0.000 1.790 141 H HN 0.646 nan 8.280 nan 0.000 0.556 142 D N 0.060 120.439 120.400 -0.036 0.000 2.357 142 D HA 0.017 4.657 4.640 -0.000 0.000 0.242 142 D C 0.889 177.193 176.300 0.007 0.000 1.153 142 D CA 0.144 54.127 54.000 -0.028 0.000 0.918 142 D CB 1.434 42.212 40.800 -0.036 0.000 1.181 142 D HN 0.448 nan 8.370 nan 0.000 0.435 143 T N 0.900 115.460 114.554 0.011 0.000 2.788 143 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 143 T C 1.582 176.295 174.700 0.021 0.000 1.044 143 T CA 1.178 63.291 62.100 0.022 0.000 1.139 143 T CB -0.022 68.862 68.868 0.026 0.000 0.867 143 T HN 0.484 nan 8.240 nan 0.000 0.454 144 E N 0.288 120.497 120.200 0.015 0.000 2.106 144 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 144 E C 2.458 179.074 176.600 0.026 0.000 0.984 144 E CA 0.986 57.395 56.400 0.016 0.000 0.806 144 E CB -0.339 29.365 29.700 0.007 0.000 0.750 144 E HN 0.517 nan 8.360 nan 0.000 0.458 145 G N 1.590 110.409 108.800 0.032 0.000 2.402 145 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 145 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 145 G C 1.573 176.560 174.900 0.144 0.000 1.162 145 G CA 0.298 45.441 45.100 0.071 0.000 0.777 145 G HN 0.224 nan 8.290 nan 0.000 0.539 146 I N 1.468 122.099 120.570 0.100 0.000 2.315 146 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 146 I C 2.039 178.163 176.117 0.012 0.000 1.117 146 I CA 1.125 62.432 61.300 0.013 0.000 1.404 146 I CB -0.534 37.444 38.000 -0.036 0.000 1.071 146 I HN 0.084 nan 8.210 nan 0.000 0.419 147 D N 0.812 121.225 120.400 0.023 0.000 2.117 147 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 147 D C 1.775 178.089 176.300 0.024 0.000 0.987 147 D CA 1.141 55.153 54.000 0.019 0.000 0.829 147 D CB -0.228 40.584 40.800 0.019 0.000 0.961 147 D HN 0.343 nan 8.370 nan 0.000 0.460 148 D N 0.177 120.598 120.400 0.035 0.000 2.123 148 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 148 D C 2.207 178.535 176.300 0.046 0.000 0.992 148 D CA 0.435 54.459 54.000 0.039 0.000 0.833 148 D CB -0.196 40.631 40.800 0.045 0.000 0.954 148 D HN 0.160 nan 8.370 nan 0.000 0.455 149 L N 0.746 122.002 121.223 0.054 0.000 2.005 149 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 149 L C 2.363 179.256 176.870 0.037 0.000 1.072 149 L CA 1.261 56.134 54.840 0.055 0.000 0.744 149 L CB -0.583 41.499 42.059 0.038 0.000 0.895 149 L HN -0.038 nan 8.230 nan 0.000 0.433 150 L N -0.663 120.570 121.223 0.017 0.000 2.042 150 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 150 L C 2.497 179.377 176.870 0.017 0.000 1.076 150 L CA 1.634 56.482 54.840 0.014 0.000 0.749 150 L CB -0.651 41.409 42.059 0.002 0.000 0.893 150 L HN 0.355 nan 8.230 nan 0.000 0.432 151 E N -0.061 120.149 120.200 0.016 0.000 2.150 151 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 151 E C 2.263 178.871 176.600 0.013 0.000 0.985 151 E CA 0.993 57.399 56.400 0.010 0.000 0.814 151 E CB -0.122 29.583 29.700 0.010 0.000 0.752 151 E HN 0.496 nan 8.360 nan 0.000 0.466 152 A N 0.565 123.402 122.820 0.027 0.000 2.015 152 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 152 A C 1.752 179.367 177.584 0.052 0.000 1.163 152 A CA 0.892 52.951 52.037 0.036 0.000 0.646 152 A CB -0.098 18.932 19.000 0.049 0.000 0.806 152 A HN 0.140 nan 8.150 nan 0.000 0.448 153 M N -0.187 119.447 119.600 0.057 0.000 2.756 153 M HA 0.196 4.676 4.480 -0.000 0.000 0.320 153 M C 0.534 176.871 176.300 0.061 0.000 1.245 153 M CA -0.290 55.063 55.300 0.089 0.000 0.972 153 M CB 0.039 32.691 32.600 0.087 0.000 1.327 153 M HN 0.272 nan 8.290 nan 0.000 0.505 154 R N 0.000 120.508 120.500 0.013 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 154 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535