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 1g85_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTGLFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPH 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.009 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.704 29.700 0.008 0.000 0.812 4 E N 3.126 123.332 120.200 0.010 0.000 2.392 4 E HA 0.471 4.816 4.350 -0.009 0.000 0.279 4 E C -1.303 175.304 176.600 0.011 0.000 0.964 4 E CA -0.827 55.580 56.400 0.011 0.000 0.777 4 E CB 1.782 31.489 29.700 0.011 0.000 1.249 4 E HN 0.410 nan 8.360 nan 0.000 0.449 5 E N 0.552 120.759 120.200 0.011 0.000 2.272 5 E HA 0.685 5.030 4.350 -0.009 0.000 0.269 5 E C -0.810 175.797 176.600 0.012 0.000 0.877 5 E CA -0.901 55.505 56.400 0.011 0.000 0.755 5 E CB 1.742 31.448 29.700 0.010 0.000 1.192 5 E HN 0.674 nan 8.360 nan 0.000 0.422 6 A N 2.637 125.465 122.820 0.012 0.000 2.555 6 A HA 0.056 4.371 4.320 -0.009 0.000 0.233 6 A C 0.367 177.959 177.584 0.013 0.000 1.060 6 A CA 0.036 52.082 52.037 0.013 0.000 0.759 6 A CB 0.011 19.020 19.000 0.015 0.000 0.995 6 A HN 0.808 nan 8.150 nan 0.000 0.506 7 E N 1.207 121.415 120.200 0.013 0.000 2.413 7 E HA 0.017 4.362 4.350 -0.009 0.000 0.263 7 E C -0.298 176.309 176.600 0.012 0.000 1.015 7 E CA 0.105 56.512 56.400 0.013 0.000 0.916 7 E CB 0.278 29.985 29.700 0.013 0.000 0.947 7 E HN 0.636 nan 8.360 nan 0.000 0.440 8 Q N 3.256 123.062 119.800 0.010 0.000 2.307 8 Q HA 0.174 4.508 4.340 -0.009 0.000 0.261 8 Q C -0.790 175.214 176.000 0.005 0.000 1.051 8 Q CA 0.135 55.943 55.803 0.007 0.000 0.911 8 Q CB 0.619 29.361 28.738 0.007 0.000 1.227 8 Q HN 0.353 nan 8.270 nan 0.000 0.418 9 N N 2.399 121.101 118.700 0.003 0.000 2.225 9 N HA 0.126 4.861 4.740 -0.009 0.000 0.298 9 N C 0.085 175.587 175.510 -0.014 0.000 1.076 9 N CA -0.469 52.584 53.050 0.005 0.000 0.792 9 N CB 1.770 40.268 38.487 0.018 0.000 1.498 9 N HN 0.389 nan 8.380 nan 0.000 0.474 10 L N 1.833 123.043 121.223 -0.022 0.000 2.131 10 L HA -0.072 4.262 4.340 -0.009 0.000 0.210 10 L C 1.736 178.577 176.870 -0.048 0.000 1.092 10 L CA 1.869 56.661 54.840 -0.081 0.000 0.759 10 L CB -0.272 41.764 42.059 -0.039 0.000 0.903 10 L HN 0.525 nan 8.230 nan 0.000 0.435 11 S N -0.996 114.729 115.700 0.042 0.000 2.481 11 S HA -0.128 4.337 4.470 -0.009 0.000 0.231 11 S C 1.712 176.371 174.600 0.097 0.000 0.996 11 S CA 0.884 59.146 58.200 0.104 0.000 0.942 11 S CB -0.165 63.089 63.200 0.090 0.000 0.768 11 S HN 0.479 nan 8.310 nan 0.000 0.520 12 E N 0.967 121.199 120.200 0.052 0.000 2.418 12 E HA 0.046 4.390 4.350 -0.009 0.000 0.197 12 E C 1.266 177.911 176.600 0.075 0.000 1.026 12 E CA 0.382 56.814 56.400 0.053 0.000 0.862 12 E CB -0.151 29.566 29.700 0.027 0.000 0.799 12 E HN 0.232 nan 8.360 nan 0.000 0.518 13 L N 0.139 121.402 121.223 0.068 0.000 2.418 13 L HA 0.157 4.492 4.340 -0.009 0.000 0.218 13 L C 0.589 177.744 176.870 0.475 0.000 1.125 13 L CA 0.554 55.487 54.840 0.155 0.000 0.835 13 L CB -0.329 41.613 42.059 -0.194 0.000 0.953 13 L HN -0.123 nan 8.230 nan 0.000 0.454 14 S N -0.440 115.512 115.700 0.420 0.000 2.572 14 S HA 0.544 5.009 4.470 -0.009 0.000 0.279 14 S C 0.620 175.420 174.600 0.334 0.000 1.341 14 S CA 0.334 58.805 58.200 0.450 0.000 1.043 14 S CB 0.748 64.119 63.200 0.284 0.000 0.887 14 S HN 0.534 nan 8.310 nan 0.000 0.516 15 G N 2.420 111.423 108.800 0.338 0.000 2.320 15 G HA2 0.133 4.087 3.960 -0.009 0.000 0.274 15 G HA3 0.133 4.087 3.960 -0.009 0.000 0.274 15 G C -3.527 171.523 174.900 0.249 0.000 1.324 15 G CA -1.034 44.188 45.100 0.203 0.000 0.957 15 G HN 0.481 nan 8.290 nan 0.000 0.481 16 P HA 0.408 nan 4.420 nan 0.000 0.276 16 P C -1.297 176.043 177.300 0.067 0.000 1.243 16 P CA 0.295 63.459 63.100 0.105 0.000 0.768 16 P CB 0.541 32.257 31.700 0.027 0.000 0.856 17 W N 3.344 124.728 121.300 0.140 0.000 2.950 17 W HA 0.474 5.130 4.660 -0.008 0.000 0.340 17 W C 0.201 176.878 176.519 0.264 0.000 1.139 17 W CA -0.428 57.044 57.345 0.211 0.000 1.188 17 W CB 1.889 31.514 29.460 0.275 0.000 1.426 17 W HN 0.111 nan 8.180 nan 0.000 0.531 18 R N 0.864 121.654 120.500 0.483 0.000 2.744 18 R HA 0.521 4.855 4.340 -0.009 0.000 0.279 18 R C -0.772 175.712 176.300 0.305 0.000 0.977 18 R CA -0.979 55.332 56.100 0.353 0.000 0.906 18 R CB 1.604 32.014 30.300 0.182 0.000 1.197 18 R HN 0.353 nan 8.270 nan 0.000 0.463 19 T N 1.066 115.719 114.554 0.166 0.000 2.869 19 T HA 0.203 4.547 4.350 -0.009 0.000 0.295 19 T C 1.311 175.869 174.700 -0.237 0.000 0.987 19 T CA -0.301 61.722 62.100 -0.128 0.000 1.109 19 T CB 1.280 70.004 68.868 -0.241 0.000 0.932 19 T HN 0.209 nan 8.240 nan 0.000 0.518 20 V N 1.773 121.458 119.914 -0.380 0.000 2.735 20 V HA 0.266 4.381 4.120 -0.009 0.000 0.234 20 V C -0.622 175.146 176.094 -0.544 0.000 1.121 20 V CA 0.602 62.648 62.300 -0.423 0.000 1.160 20 V CB -0.007 31.598 31.823 -0.363 0.000 0.908 20 V HN 0.748 nan 8.190 nan 0.000 0.495 21 Y N -0.932 119.171 120.300 -0.329 0.000 2.524 21 Y HA 0.732 5.278 4.550 -0.007 0.000 0.347 21 Y C -0.525 175.167 175.900 -0.347 0.000 1.005 21 Y CA -1.181 56.758 58.100 -0.268 0.000 1.025 21 Y CB 1.887 40.236 38.460 -0.184 0.000 1.275 21 Y HN -0.013 nan 8.280 nan 0.000 0.460 22 I N 1.918 122.459 120.570 -0.048 0.000 2.534 22 I HA 0.618 4.782 4.170 -0.009 0.000 0.288 22 I C -0.069 176.029 176.117 -0.032 0.000 1.077 22 I CA -0.661 60.585 61.300 -0.089 0.000 1.051 22 I CB 2.240 40.191 38.000 -0.080 0.000 1.234 22 I HN 0.772 nan 8.210 nan 0.000 0.425 23 G N 2.808 111.584 108.800 -0.039 0.000 2.432 23 G HA2 0.671 4.625 3.960 -0.009 0.000 0.331 23 G HA3 0.671 4.625 3.960 -0.009 0.000 0.331 23 G C -1.364 173.519 174.900 -0.028 0.000 1.170 23 G CA -0.448 44.630 45.100 -0.038 0.000 0.943 23 G HN 0.463 nan 8.290 nan 0.000 0.483 24 S N -1.176 114.508 115.700 -0.027 0.000 2.536 24 S HA 0.505 4.969 4.470 -0.009 0.000 0.271 24 S C 1.215 175.798 174.600 -0.028 0.000 1.134 24 S CA 0.199 58.378 58.200 -0.035 0.000 0.897 24 S CB 1.516 64.697 63.200 -0.032 0.000 1.094 24 S HN 1.027 nan 8.310 nan 0.000 0.473 25 T N 0.640 115.175 114.554 -0.031 0.000 2.995 25 T HA 0.091 4.435 4.350 -0.009 0.000 0.269 25 T C 0.579 175.268 174.700 -0.019 0.000 1.091 25 T CA 0.632 62.720 62.100 -0.021 0.000 1.128 25 T CB -0.338 68.520 68.868 -0.016 0.000 0.891 25 T HN 0.434 nan 8.240 nan 0.000 0.492 26 N N 2.178 120.864 118.700 -0.023 0.000 2.564 26 N HA 0.280 5.014 4.740 -0.009 0.000 0.248 26 N C -1.976 173.535 175.510 0.002 0.000 0.986 26 N CA -2.470 50.574 53.050 -0.010 0.000 0.921 26 N CB 2.179 40.660 38.487 -0.010 0.000 1.136 26 N HN -0.013 nan 8.380 nan 0.000 0.509 27 P HA -0.213 nan 4.420 nan 0.000 0.217 27 P C 0.848 178.167 177.300 0.031 0.000 1.148 27 P CA 1.305 64.415 63.100 0.016 0.000 0.828 27 P CB 0.353 32.059 31.700 0.011 0.000 0.783 28 E N 0.577 120.795 120.200 0.031 0.000 2.160 28 E HA -0.194 4.151 4.350 -0.009 0.000 0.195 28 E C 1.654 178.294 176.600 0.068 0.000 0.991 28 E CA 0.917 57.342 56.400 0.042 0.000 0.810 28 E CB -0.497 29.224 29.700 0.035 0.000 0.742 28 E HN 0.102 nan 8.360 nan 0.000 0.466 29 K N 0.970 121.419 120.400 0.082 0.000 2.283 29 K HA -0.045 4.270 4.320 -0.009 0.000 0.202 29 K C 2.126 178.839 176.600 0.188 0.000 1.048 29 K CA 1.213 57.593 56.287 0.156 0.000 0.948 29 K CB -0.067 32.517 32.500 0.140 0.000 0.742 29 K HN 0.579 nan 8.250 nan 0.000 0.458 30 I N -2.704 117.939 120.570 0.123 0.000 4.081 30 I HA 0.183 4.348 4.170 -0.009 0.000 0.333 30 I C 0.361 176.533 176.117 0.091 0.000 1.413 30 I CA -0.549 60.823 61.300 0.121 0.000 1.110 30 I CB 0.193 38.248 38.000 0.093 0.000 1.082 30 I HN -0.175 nan 8.210 nan 0.000 0.402 31 Q N 2.496 122.341 119.800 0.075 0.000 2.407 31 Q HA 0.160 4.494 4.340 -0.009 0.000 0.214 31 Q C 0.037 176.071 176.000 0.058 0.000 1.043 31 Q CA -0.257 55.581 55.803 0.059 0.000 0.983 31 Q CB 0.873 29.637 28.738 0.044 0.000 1.211 31 Q HN 0.343 nan 8.270 nan 0.000 0.564 32 E N 0.913 121.140 120.200 0.045 0.000 2.529 32 E HA -0.230 4.115 4.350 -0.009 0.000 0.259 32 E C -0.351 176.247 176.600 -0.003 0.000 0.966 32 E CA 0.319 56.733 56.400 0.022 0.000 0.937 32 E CB 0.150 29.858 29.700 0.013 0.000 0.923 32 E HN 0.541 nan 8.360 nan 0.000 0.468 33 N N 1.443 120.120 118.700 -0.038 0.000 2.909 33 N HA -0.140 4.594 4.740 -0.009 0.000 0.242 33 N C -0.188 175.322 175.510 -0.001 0.000 0.975 33 N CA 1.037 54.058 53.050 -0.047 0.000 0.921 33 N CB -1.374 37.086 38.487 -0.046 0.000 1.112 33 N HN 0.574 nan 8.380 nan 0.000 0.581 34 G N 0.986 109.808 108.800 0.037 0.000 2.432 34 G HA2 0.376 4.330 3.960 -0.009 0.000 0.257 34 G HA3 0.376 4.330 3.960 -0.009 0.000 0.257 34 G C -0.761 174.189 174.900 0.084 0.000 1.238 34 G CA -0.684 44.461 45.100 0.075 0.000 0.838 34 G HN -0.053 nan 8.290 nan 0.000 0.547 35 P HA -0.046 nan 4.420 nan 0.000 0.226 35 P C 0.570 177.797 177.300 -0.122 0.000 1.153 35 P CA 0.863 63.943 63.100 -0.034 0.000 0.777 35 P CB 0.169 31.757 31.700 -0.187 0.000 0.794 36 F N -0.468 119.562 119.950 0.134 0.000 2.641 36 F HA 0.276 4.798 4.527 -0.009 0.000 0.302 36 F C 1.620 177.458 175.800 0.064 0.000 1.098 36 F CA -0.412 57.647 58.000 0.099 0.000 1.318 36 F CB -0.011 39.023 39.000 0.057 0.000 1.035 36 F HN -0.277 nan 8.300 nan 0.000 0.551 37 R N 1.881 122.495 120.500 0.191 0.000 4.138 37 R HA 0.117 4.452 4.340 -0.009 0.000 0.206 37 R C -0.223 176.217 176.300 0.233 0.000 1.667 37 R CA -0.045 56.158 56.100 0.172 0.000 1.481 37 R CB -0.513 29.894 30.300 0.179 0.000 1.388 37 R HN 0.135 nan 8.270 nan 0.000 0.776 38 T N -0.602 114.047 114.554 0.158 0.000 2.771 38 T HA 0.209 4.553 4.350 -0.009 0.000 0.291 38 T C -0.419 174.460 174.700 0.298 0.000 0.954 38 T CA -0.479 61.768 62.100 0.244 0.000 1.045 38 T CB 0.716 69.521 68.868 -0.106 0.000 0.917 38 T HN 0.202 nan 8.240 nan 0.000 0.484 39 Y N 2.955 123.507 120.300 0.420 0.000 2.454 39 Y HA 0.378 4.923 4.550 -0.009 0.000 0.345 39 Y C 0.442 176.657 175.900 0.524 0.000 0.970 39 Y CA -1.380 56.938 58.100 0.363 0.000 1.204 39 Y CB 0.283 38.868 38.460 0.209 0.000 1.122 39 Y HN 0.659 nan 8.280 nan 0.000 0.514 40 F N 3.563 123.713 119.950 0.335 0.000 2.506 40 F HA 0.118 4.639 4.527 -0.010 0.000 0.351 40 F C 1.230 177.196 175.800 0.276 0.000 1.136 40 F CA 0.054 58.246 58.000 0.319 0.000 1.298 40 F CB 0.970 40.146 39.000 0.294 0.000 1.145 40 F HN 0.554 nan 8.300 nan 0.000 0.593 41 R N 0.788 121.496 120.500 0.345 0.000 2.191 41 R HA 0.228 4.562 4.340 -0.009 0.000 0.187 41 R C -0.589 175.814 176.300 0.172 0.000 1.078 41 R CA 0.112 56.326 56.100 0.189 0.000 1.139 41 R CB 0.456 30.796 30.300 0.065 0.000 1.120 41 R HN 0.589 nan 8.270 nan 0.000 0.536 42 E N 0.166 120.459 120.200 0.156 0.000 2.390 42 E HA 0.450 4.794 4.350 -0.009 0.000 0.277 42 E C -1.549 175.112 176.600 0.101 0.000 0.939 42 E CA -0.538 55.961 56.400 0.165 0.000 0.769 42 E CB 2.862 32.568 29.700 0.010 0.000 1.251 42 E HN -0.064 nan 8.360 nan 0.000 0.450 43 L N 1.358 122.622 121.223 0.068 0.000 2.401 43 L HA 0.637 4.971 4.340 -0.009 0.000 0.266 43 L C -1.105 175.658 176.870 -0.179 0.000 0.991 43 L CA -1.139 53.498 54.840 -0.338 0.000 0.818 43 L CB 2.139 43.723 42.059 -0.792 0.000 1.321 43 L HN 0.254 nan 8.230 nan 0.000 0.413 44 V N 2.481 122.197 119.914 -0.330 0.000 2.443 44 V HA 0.436 4.550 4.120 -0.009 0.000 0.293 44 V C -0.718 175.207 176.094 -0.283 0.000 1.021 44 V CA -0.442 61.785 62.300 -0.122 0.000 0.848 44 V CB 1.546 33.379 31.823 0.017 0.000 0.998 44 V HN 0.373 nan 8.190 nan 0.000 0.424 45 F N 2.639 122.561 119.950 -0.047 0.000 2.421 45 F HA 0.536 5.057 4.527 -0.010 0.000 0.337 45 F C 0.417 176.227 175.800 0.016 0.000 1.105 45 F CA -0.421 57.556 58.000 -0.038 0.000 1.049 45 F CB 1.396 40.380 39.000 -0.026 0.000 1.139 45 F HN 0.397 nan 8.300 nan 0.000 0.479 46 D N 3.028 123.544 120.400 0.193 0.000 2.440 46 D HA 0.157 4.792 4.640 -0.009 0.000 0.252 46 D C 0.066 176.452 176.300 0.144 0.000 1.180 46 D CA -0.315 53.770 54.000 0.141 0.000 0.894 46 D CB 1.067 41.925 40.800 0.096 0.000 1.111 46 D HN 0.476 nan 8.370 nan 0.000 0.544 47 D N 2.462 122.938 120.400 0.127 0.000 2.117 47 D HA -0.164 4.471 4.640 -0.009 0.000 0.197 47 D C 1.487 177.833 176.300 0.075 0.000 0.987 47 D CA 0.963 55.024 54.000 0.102 0.000 0.829 47 D CB 0.296 41.141 40.800 0.075 0.000 0.961 47 D HN 0.589 nan 8.370 nan 0.000 0.460 48 E N 0.414 120.653 120.200 0.065 0.000 2.038 48 E HA -0.142 4.203 4.350 -0.009 0.000 0.195 48 E C 1.731 178.360 176.600 0.047 0.000 1.000 48 E CA 1.021 57.450 56.400 0.049 0.000 0.803 48 E CB 0.113 29.839 29.700 0.044 0.000 0.750 48 E HN 0.219 nan 8.360 nan 0.000 0.448 49 K N -0.986 119.449 120.400 0.058 0.000 2.418 49 K HA 0.061 4.376 4.320 -0.009 0.000 0.195 49 K C 0.762 177.399 176.600 0.062 0.000 1.035 49 K CA 0.512 56.832 56.287 0.055 0.000 1.003 49 K CB 0.614 33.150 32.500 0.059 0.000 0.793 49 K HN 0.250 nan 8.250 nan 0.000 0.494 50 G N 2.913 111.763 108.800 0.083 0.000 2.298 50 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.287 50 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.287 50 G C -0.007 174.992 174.900 0.166 0.000 1.075 50 G CA 0.621 45.778 45.100 0.095 0.000 0.960 50 G HN 0.390 nan 8.290 nan 0.000 0.502 51 T N -3.583 111.090 114.554 0.198 0.000 2.906 51 T HA 0.783 5.128 4.350 -0.009 0.000 0.295 51 T C -0.658 174.109 174.700 0.111 0.000 1.075 51 T CA -0.639 61.583 62.100 0.204 0.000 1.005 51 T CB 3.207 72.145 68.868 0.117 0.000 1.136 51 T HN 0.985 nan 8.240 nan 0.000 0.498 52 V N 1.639 121.548 119.914 -0.009 0.000 2.577 52 V HA 0.433 4.547 4.120 -0.009 0.000 0.303 52 V C -0.994 174.879 176.094 -0.367 0.000 1.042 52 V CA -0.838 61.215 62.300 -0.412 0.000 0.872 52 V CB 1.862 33.232 31.823 -0.755 0.000 0.998 52 V HN 0.990 nan 8.190 nan 0.000 0.423 53 D N 4.120 124.270 120.400 -0.417 0.000 2.233 53 D HA 0.456 5.091 4.640 -0.009 0.000 0.240 53 D C -0.966 175.000 176.300 -0.556 0.000 1.074 53 D CA -0.003 53.839 54.000 -0.263 0.000 0.838 53 D CB 1.947 42.758 40.800 0.018 0.000 1.124 53 D HN 0.275 nan 8.370 nan 0.000 0.475 54 F N 1.848 121.469 119.950 -0.549 0.000 2.420 54 F HA 0.312 4.833 4.527 -0.010 0.000 0.342 54 F C -0.180 175.191 175.800 -0.715 0.000 1.113 54 F CA -0.706 56.927 58.000 -0.611 0.000 1.059 54 F CB 1.030 39.681 39.000 -0.583 0.000 1.128 54 F HN 0.227 nan 8.300 nan 0.000 0.475 55 Y N 4.338 124.562 120.300 -0.126 0.000 2.326 55 Y HA 0.533 5.078 4.550 -0.009 0.000 0.329 55 Y C -0.545 175.302 175.900 -0.089 0.000 0.973 55 Y CA -1.168 56.842 58.100 -0.150 0.000 1.162 55 Y CB 1.187 39.565 38.460 -0.137 0.000 1.147 55 Y HN 0.482 nan 8.280 nan 0.000 0.456 56 F N -1.235 118.679 119.950 -0.061 0.000 2.754 56 F HA 0.890 5.410 4.527 -0.010 0.000 0.320 56 F C -0.951 174.915 175.800 0.111 0.000 1.156 56 F CA -1.416 56.598 58.000 0.023 0.000 0.950 56 F CB 1.367 40.351 39.000 -0.028 0.000 1.388 56 F HN 0.104 nan 8.300 nan 0.000 0.485 57 S N 0.652 116.642 115.700 0.483 0.000 2.526 57 S HA 0.792 5.256 4.470 -0.009 0.000 0.293 57 S C -1.540 173.484 174.600 0.707 0.000 1.092 57 S CA -0.746 57.712 58.200 0.431 0.000 0.980 57 S CB 1.911 65.271 63.200 0.267 0.000 1.048 57 S HN 0.887 nan 8.310 nan 0.000 0.483 58 V N 2.879 123.174 119.914 0.635 0.000 2.932 58 V HA 0.583 4.698 4.120 -0.009 0.000 0.307 58 V C -1.303 174.899 176.094 0.180 0.000 1.147 58 V CA -0.854 61.752 62.300 0.511 0.000 0.951 58 V CB 2.043 34.114 31.823 0.414 0.000 1.031 58 V HN 0.863 nan 8.190 nan 0.000 0.426 59 K N 6.017 126.232 120.400 -0.309 0.000 2.227 59 K HA 0.581 4.896 4.320 -0.009 0.000 0.280 59 K C -0.656 175.776 176.600 -0.279 0.000 1.041 59 K CA -0.660 55.236 56.287 -0.652 0.000 0.905 59 K CB 0.767 32.421 32.500 -1.410 0.000 1.068 59 K HN 0.695 nan 8.250 nan 0.000 0.470 60 R N 4.113 124.502 120.500 -0.185 0.000 2.538 60 R HA 0.124 4.458 4.340 -0.009 0.000 0.292 60 R C -1.187 175.059 176.300 -0.090 0.000 1.008 60 R CA -0.108 55.934 56.100 -0.096 0.000 0.896 60 R CB 0.853 31.131 30.300 -0.037 0.000 1.187 60 R HN 0.909 nan 8.270 nan 0.000 0.440 61 D N 3.170 123.525 120.400 -0.075 0.000 2.800 61 D HA -0.178 4.456 4.640 -0.009 0.000 0.232 61 D C 0.718 176.975 176.300 -0.071 0.000 1.137 61 D CA 1.815 55.781 54.000 -0.056 0.000 0.718 61 D CB -1.059 39.720 40.800 -0.035 0.000 1.084 61 D HN 1.058 nan 8.370 nan 0.000 0.432 62 G N -0.638 108.094 108.800 -0.113 0.000 2.184 62 G HA2 -0.366 3.588 3.960 -0.009 0.000 0.264 62 G HA3 -0.366 3.588 3.960 -0.009 0.000 0.264 62 G C 0.168 174.977 174.900 -0.152 0.000 0.975 62 G CA 0.997 46.022 45.100 -0.125 0.000 0.642 62 G HN 0.564 nan 8.290 nan 0.000 0.536 63 K N -1.102 119.202 120.400 -0.161 0.000 2.375 63 K HA 0.549 4.863 4.320 -0.009 0.000 0.249 63 K C -0.764 175.747 176.600 -0.149 0.000 0.942 63 K CA -1.119 55.106 56.287 -0.104 0.000 0.806 63 K CB 1.560 34.062 32.500 0.003 0.000 1.227 63 K HN 0.111 nan 8.250 nan 0.000 0.430 64 W N 2.449 123.773 121.300 0.040 0.000 2.266 64 W HA 0.204 4.861 4.660 -0.006 0.000 0.317 64 W C 0.191 176.739 176.519 0.047 0.000 1.310 64 W CA -0.223 57.148 57.345 0.042 0.000 1.207 64 W CB 0.717 30.189 29.460 0.020 0.000 1.199 64 W HN 0.072 nan 8.180 nan 0.000 0.544 65 K N 3.095 123.679 120.400 0.306 0.000 2.316 65 K HA 0.336 4.651 4.320 -0.009 0.000 0.251 65 K C -0.802 175.895 176.600 0.161 0.000 0.934 65 K CA -1.106 55.290 56.287 0.182 0.000 0.802 65 K CB 1.585 34.151 32.500 0.109 0.000 1.171 65 K HN 0.348 nan 8.250 nan 0.000 0.426 66 N N 1.161 119.913 118.700 0.086 0.000 2.426 66 N HA 0.336 5.071 4.740 -0.009 0.000 0.275 66 N C -0.741 174.714 175.510 -0.092 0.000 1.019 66 N CA -0.358 52.703 53.050 0.017 0.000 0.941 66 N CB 1.495 40.009 38.487 0.046 0.000 1.123 66 N HN 0.153 nan 8.380 nan 0.000 0.486 67 V N 1.722 121.438 119.914 -0.329 0.000 2.735 67 V HA 0.297 4.412 4.120 -0.009 0.000 0.310 67 V C -0.626 175.054 176.094 -0.689 0.000 1.061 67 V CA -0.769 61.211 62.300 -0.533 0.000 0.913 67 V CB 1.869 33.212 31.823 -0.801 0.000 1.005 67 V HN 0.728 nan 8.190 nan 0.000 0.428 68 H N 2.743 121.495 119.070 -0.531 0.000 2.529 68 H HA 0.813 5.363 4.556 -0.009 0.000 0.348 68 H C -1.582 173.499 175.328 -0.411 0.000 1.079 68 H CA -0.583 55.114 56.048 -0.585 0.000 1.198 68 H CB 1.907 31.426 29.762 -0.406 0.000 1.521 68 H HN 0.391 nan 8.280 nan 0.000 0.514 69 V N 5.744 125.106 119.914 -0.920 0.000 2.638 69 V HA 0.306 4.421 4.120 -0.009 0.000 0.306 69 V C -0.433 175.338 176.094 -0.538 0.000 1.052 69 V CA -0.995 60.923 62.300 -0.637 0.000 0.885 69 V CB 1.788 33.409 31.823 -0.338 0.000 0.999 69 V HN 0.766 nan 8.190 nan 0.000 0.424 70 K N 2.910 123.077 120.400 -0.388 0.000 2.265 70 K HA 0.798 5.112 4.320 -0.009 0.000 0.267 70 K C -0.371 176.266 176.600 0.063 0.000 0.994 70 K CA -0.301 55.919 56.287 -0.113 0.000 0.860 70 K CB 1.557 34.028 32.500 -0.047 0.000 1.099 70 K HN 0.882 nan 8.250 nan 0.000 0.448 71 A N 2.812 125.761 122.820 0.215 0.000 2.325 71 A HA 0.546 4.860 4.320 -0.009 0.000 0.333 71 A C -0.684 177.108 177.584 0.347 0.000 1.155 71 A CA -0.526 51.740 52.037 0.381 0.000 0.814 71 A CB 1.360 20.846 19.000 0.811 0.000 1.206 71 A HN 0.636 nan 8.150 nan 0.000 0.482 72 T N 1.974 116.694 114.554 0.277 0.000 2.807 72 T HA 0.386 4.731 4.350 -0.009 0.000 0.279 72 T C -0.057 174.656 174.700 0.021 0.000 0.993 72 T CA -0.554 61.646 62.100 0.167 0.000 0.970 72 T CB 1.113 70.026 68.868 0.074 0.000 0.950 72 T HN 0.716 nan 8.240 nan 0.000 0.441 73 K N 3.130 123.422 120.400 -0.180 0.000 2.326 73 K HA 0.240 4.554 4.320 -0.009 0.000 0.275 73 K C -0.116 176.273 176.600 -0.351 0.000 1.018 73 K CA -0.280 55.601 56.287 -0.676 0.000 0.962 73 K CB 0.661 32.665 32.500 -0.826 0.000 0.953 73 K HN 0.563 nan 8.250 nan 0.000 0.475 74 Q N 2.069 121.656 119.800 -0.356 0.000 2.194 74 Q HA 0.077 4.411 4.340 -0.009 0.000 0.245 74 Q C 0.132 176.028 176.000 -0.172 0.000 0.993 74 Q CA -0.962 54.722 55.803 -0.198 0.000 0.930 74 Q CB 1.061 29.707 28.738 -0.154 0.000 1.238 74 Q HN 0.667 nan 8.270 nan 0.000 0.486 75 D N 1.260 121.594 120.400 -0.109 0.000 2.149 75 D HA -0.158 4.477 4.640 -0.009 0.000 0.198 75 D C 0.952 177.203 176.300 -0.081 0.000 0.990 75 D CA 1.454 55.404 54.000 -0.083 0.000 0.839 75 D CB -0.083 40.684 40.800 -0.055 0.000 0.948 75 D HN 0.572 nan 8.370 nan 0.000 0.460 76 D N -1.305 119.045 120.400 -0.083 0.000 2.352 76 D HA 0.095 4.729 4.640 -0.009 0.000 0.232 76 D C 1.504 177.755 176.300 -0.082 0.000 1.055 76 D CA 0.874 54.834 54.000 -0.066 0.000 0.891 76 D CB -0.254 40.515 40.800 -0.051 0.000 0.897 76 D HN 0.217 nan 8.370 nan 0.000 0.529 77 G N -0.242 108.477 108.800 -0.135 0.000 2.199 77 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.254 77 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.254 77 G C 0.596 175.360 174.900 -0.226 0.000 0.982 77 G CA 0.629 45.633 45.100 -0.160 0.000 0.632 77 G HN 0.813 nan 8.290 nan 0.000 0.529 78 T N -1.688 112.736 114.554 -0.215 0.000 2.816 78 T HA 0.664 5.009 4.350 -0.009 0.000 0.282 78 T C -0.153 174.290 174.700 -0.429 0.000 0.993 78 T CA -0.390 61.585 62.100 -0.208 0.000 0.994 78 T CB 1.782 70.577 68.868 -0.122 0.000 1.025 78 T HN 0.381 nan 8.240 nan 0.000 0.529 79 Y N -0.530 119.447 120.300 -0.540 0.000 2.485 79 Y HA 0.552 5.097 4.550 -0.008 0.000 0.345 79 Y C 0.116 175.762 175.900 -0.425 0.000 0.998 79 Y CA -1.158 56.570 58.100 -0.620 0.000 1.059 79 Y CB 2.167 39.884 38.460 -1.238 0.000 1.234 79 Y HN 0.739 nan 8.280 nan 0.000 0.461 80 V N -0.130 119.790 119.914 0.009 0.000 2.628 80 V HA 1.047 5.161 4.120 -0.009 0.000 0.306 80 V C -0.625 175.590 176.094 0.201 0.000 1.045 80 V CA -0.941 61.413 62.300 0.089 0.000 0.905 80 V CB 1.204 33.048 31.823 0.036 0.000 0.997 80 V HN 0.974 nan 8.190 nan 0.000 0.436 81 A N 2.606 125.551 122.820 0.208 0.000 2.574 81 A HA 0.720 5.035 4.320 -0.009 0.000 0.297 81 A C -1.441 176.217 177.584 0.124 0.000 1.062 81 A CA -0.469 51.672 52.037 0.173 0.000 0.686 81 A CB 1.831 20.944 19.000 0.189 0.000 1.285 81 A HN 1.047 nan 8.150 nan 0.000 0.403 82 D N 0.210 120.664 120.400 0.090 0.000 2.329 82 D HA 0.561 5.196 4.640 -0.009 0.000 0.232 82 D C -1.375 175.010 176.300 0.140 0.000 1.088 82 D CA 0.445 54.496 54.000 0.084 0.000 0.835 82 D CB 0.511 41.338 40.800 0.045 0.000 1.078 82 D HN 0.525 nan 8.370 nan 0.000 0.495 83 Y N 3.223 123.516 120.300 -0.011 0.000 2.282 83 Y HA 0.160 4.705 4.550 -0.009 0.000 0.317 83 Y C -0.966 174.929 175.900 -0.007 0.000 1.236 83 Y CA -0.791 57.285 58.100 -0.039 0.000 1.134 83 Y CB 0.805 39.217 38.460 -0.080 0.000 1.267 83 Y HN 0.384 nan 8.280 nan 0.000 0.410 84 E N 3.389 123.243 120.200 -0.576 0.000 2.328 84 E HA -0.161 4.183 4.350 -0.009 0.000 0.233 84 E C 0.497 177.024 176.600 -0.121 0.000 1.219 84 E CA 1.873 58.016 56.400 -0.429 0.000 0.717 84 E CB -1.347 27.967 29.700 -0.643 0.000 1.210 84 E HN 1.594 nan 8.360 nan 0.000 0.381 85 G N -0.777 107.979 108.800 -0.074 0.000 2.396 85 G HA2 -0.146 3.809 3.960 -0.009 0.000 0.254 85 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.254 85 G C -0.885 174.035 174.900 0.032 0.000 1.248 85 G CA -0.373 44.718 45.100 -0.015 0.000 1.033 85 G HN 0.109 nan 8.290 nan 0.000 0.502 86 Q N 0.458 120.280 119.800 0.038 0.000 2.230 86 Q HA 0.551 4.886 4.340 -0.009 0.000 0.253 86 Q C -0.449 175.597 176.000 0.076 0.000 0.919 86 Q CA -0.678 55.157 55.803 0.053 0.000 0.908 86 Q CB 1.328 30.085 28.738 0.031 0.000 1.245 86 Q HN 0.514 nan 8.270 nan 0.000 0.437 87 N N 0.812 119.574 118.700 0.103 0.000 2.225 87 N HA 0.442 5.176 4.740 -0.009 0.000 0.298 87 N C -1.502 174.084 175.510 0.128 0.000 1.076 87 N CA -0.407 52.716 53.050 0.122 0.000 0.792 87 N CB 2.470 41.071 38.487 0.189 0.000 1.498 87 N HN 0.178 nan 8.380 nan 0.000 0.474 88 V N 2.714 122.681 119.914 0.088 0.000 2.409 88 V HA 0.435 4.549 4.120 -0.009 0.000 0.290 88 V C -0.884 175.262 176.094 0.088 0.000 1.017 88 V CA -0.790 61.539 62.300 0.048 0.000 0.841 88 V CB 0.197 32.013 31.823 -0.013 0.000 1.003 88 V HN 0.576 nan 8.190 nan 0.000 0.426 89 F N 2.883 122.847 119.950 0.023 0.000 2.469 89 F HA 0.939 5.461 4.527 -0.008 0.000 0.332 89 F C -0.499 175.373 175.800 0.120 0.000 1.103 89 F CA -1.404 56.606 58.000 0.015 0.000 0.979 89 F CB 1.510 40.506 39.000 -0.006 0.000 1.137 89 F HN 0.342 nan 8.300 nan 0.000 0.463 90 K N 4.455 124.970 120.400 0.193 0.000 2.292 90 K HA 0.555 4.870 4.320 -0.009 0.000 0.257 90 K C -1.405 175.349 176.600 0.257 0.000 0.940 90 K CA -0.611 55.778 56.287 0.170 0.000 0.811 90 K CB 1.165 33.760 32.500 0.159 0.000 1.120 90 K HN 0.854 nan 8.250 nan 0.000 0.428 91 I N 6.089 126.802 120.570 0.238 0.000 2.337 91 I HA 0.076 4.241 4.170 -0.009 0.000 0.291 91 I C 0.660 176.884 176.117 0.178 0.000 1.046 91 I CA -0.469 60.968 61.300 0.227 0.000 1.324 91 I CB 1.398 39.528 38.000 0.216 0.000 1.409 91 I HN 0.498 nan 8.210 nan 0.000 0.494 92 V N 4.190 124.212 119.914 0.180 0.000 2.725 92 V HA -0.006 4.108 4.120 -0.009 0.000 0.247 92 V C 0.826 177.007 176.094 0.145 0.000 1.058 92 V CA 0.955 63.345 62.300 0.150 0.000 1.080 92 V CB 0.465 32.376 31.823 0.146 0.000 0.713 92 V HN 0.783 nan 8.190 nan 0.000 0.465 93 S N -0.390 115.409 115.700 0.166 0.000 2.543 93 S HA 0.698 5.162 4.470 -0.009 0.000 0.271 93 S C -1.899 172.727 174.600 0.044 0.000 1.148 93 S CA -0.444 57.871 58.200 0.192 0.000 0.914 93 S CB 1.668 65.088 63.200 0.368 0.000 1.096 93 S HN 0.165 nan 8.310 nan 0.000 0.471 94 L N 3.953 125.146 121.223 -0.050 0.000 2.513 94 L HA 0.889 5.224 4.340 -0.009 0.000 0.261 94 L C -0.668 176.117 176.870 -0.141 0.000 0.945 94 L CA 0.301 55.015 54.840 -0.210 0.000 0.848 94 L CB 1.832 43.844 42.059 -0.078 0.000 1.334 94 L HN 0.866 nan 8.230 nan 0.000 0.407 95 S N 3.313 118.909 115.700 -0.174 0.000 2.752 95 S HA 0.478 4.943 4.470 -0.009 0.000 0.284 95 S C 0.694 175.345 174.600 0.085 0.000 1.189 95 S CA -0.243 57.978 58.200 0.034 0.000 0.835 95 S CB 1.219 64.545 63.200 0.210 0.000 1.192 95 S HN 0.845 nan 8.310 nan 0.000 0.506 96 R N 0.064 120.610 120.500 0.077 0.000 2.170 96 R HA -0.082 4.253 4.340 -0.009 0.000 0.242 96 R C 1.508 177.802 176.300 -0.009 0.000 1.145 96 R CA 2.334 58.458 56.100 0.040 0.000 0.984 96 R CB -0.658 29.654 30.300 0.020 0.000 0.869 96 R HN 0.868 nan 8.270 nan 0.000 0.455 97 T N -3.738 110.849 114.554 0.055 0.000 3.004 97 T HA 0.120 4.465 4.350 -0.009 0.000 0.266 97 T C 0.056 174.829 174.700 0.121 0.000 0.986 97 T CA -0.229 61.859 62.100 -0.019 0.000 0.902 97 T CB 0.026 68.907 68.868 0.021 0.000 1.118 97 T HN 0.583 nan 8.240 nan 0.000 0.522 98 H N -0.459 118.751 119.070 0.233 0.000 2.980 98 H HA 0.788 5.338 4.556 -0.010 0.000 0.367 98 H C -1.790 173.846 175.328 0.514 0.000 1.206 98 H CA -1.503 54.776 56.048 0.384 0.000 1.126 98 H CB 1.606 31.495 29.762 0.211 0.000 1.838 98 H HN 0.170 nan 8.280 nan 0.000 0.552 99 L N 2.472 123.901 121.223 0.343 0.000 2.476 99 L HA 0.585 4.920 4.340 -0.009 0.000 0.269 99 L C -1.854 175.230 176.870 0.355 0.000 0.965 99 L CA -0.664 54.285 54.840 0.181 0.000 0.845 99 L CB 1.857 43.959 42.059 0.071 0.000 1.259 99 L HN 0.682 nan 8.230 nan 0.000 0.403 100 V N 4.509 124.594 119.914 0.285 0.000 2.448 100 V HA 0.990 5.105 4.120 -0.009 0.000 0.295 100 V C 0.139 176.391 176.094 0.264 0.000 1.025 100 V CA 0.073 62.540 62.300 0.278 0.000 0.859 100 V CB 1.114 33.088 31.823 0.252 0.000 0.988 100 V HN 1.067 nan 8.190 nan 0.000 0.431 101 A N 3.229 126.224 122.820 0.292 0.000 2.527 101 A HA 0.807 5.121 4.320 -0.009 0.000 0.293 101 A C -1.202 176.562 177.584 0.299 0.000 1.117 101 A CA -0.612 51.608 52.037 0.306 0.000 0.723 101 A CB 1.867 21.078 19.000 0.351 0.000 1.313 101 A HN 0.961 nan 8.150 nan 0.000 0.411 102 H N 1.934 121.108 119.070 0.173 0.000 2.609 102 H HA 0.470 5.020 4.556 -0.009 0.000 0.344 102 H C -1.507 173.906 175.328 0.142 0.000 1.040 102 H CA -0.497 55.621 56.048 0.117 0.000 1.216 102 H CB 1.224 31.038 29.762 0.086 0.000 1.529 102 H HN 0.761 nan 8.280 nan 0.000 0.519 103 N N 5.743 124.334 118.700 -0.181 0.000 2.258 103 N HA 0.257 4.991 4.740 -0.009 0.000 0.299 103 N C -1.217 174.087 175.510 -0.343 0.000 1.047 103 N CA -0.542 52.392 53.050 -0.195 0.000 0.814 103 N CB 1.897 40.351 38.487 -0.056 0.000 1.413 103 N HN 0.554 nan 8.380 nan 0.000 0.478 104 I N 2.719 123.126 120.570 -0.271 0.000 2.362 104 I HA 0.251 4.415 4.170 -0.009 0.000 0.289 104 I C -0.062 175.988 176.117 -0.111 0.000 0.994 104 I CA -0.742 60.440 61.300 -0.196 0.000 1.158 104 I CB 1.477 39.388 38.000 -0.149 0.000 1.315 104 I HN 0.424 nan 8.210 nan 0.000 0.451 105 N N 6.271 124.890 118.700 -0.134 0.000 2.321 105 N HA 0.504 5.239 4.740 -0.009 0.000 0.299 105 N C -1.730 173.754 175.510 -0.043 0.000 1.048 105 N CA -0.349 52.653 53.050 -0.081 0.000 0.836 105 N CB 2.535 40.907 38.487 -0.191 0.000 1.269 105 N HN 0.264 nan 8.380 nan 0.000 0.486 106 V N 3.265 123.179 119.914 -0.001 0.000 2.409 106 V HA 0.168 4.282 4.120 -0.009 0.000 0.290 106 V C -0.258 175.843 176.094 0.012 0.000 1.017 106 V CA -0.839 61.463 62.300 0.004 0.000 0.841 106 V CB 1.203 33.029 31.823 0.004 0.000 1.003 106 V HN 0.813 nan 8.190 nan 0.000 0.426 107 D N 5.019 125.428 120.400 0.015 0.000 2.447 107 D HA 0.162 4.797 4.640 -0.009 0.000 0.265 107 D C 1.123 177.391 176.300 -0.052 0.000 1.250 107 D CA -0.725 53.272 54.000 -0.006 0.000 1.046 107 D CB 0.660 41.469 40.800 0.015 0.000 1.095 107 D HN 0.343 nan 8.370 nan 0.000 0.555 108 K N -0.624 119.688 120.400 -0.146 0.000 2.589 108 K HA -0.171 4.143 4.320 -0.009 0.000 0.195 108 K C 0.220 176.605 176.600 -0.357 0.000 1.040 108 K CA 1.016 57.144 56.287 -0.265 0.000 0.950 108 K CB -0.544 31.730 32.500 -0.377 0.000 0.781 108 K HN 0.490 nan 8.250 nan 0.000 0.486 109 H N -0.577 118.491 119.070 -0.003 0.000 2.785 109 H HA 0.200 4.751 4.556 -0.009 0.000 0.268 109 H C 0.928 176.255 175.328 -0.002 0.000 1.153 109 H CA 0.307 56.353 56.048 -0.003 0.000 1.111 109 H CB 0.999 30.759 29.762 -0.003 0.000 1.633 109 H HN 0.442 nan 8.280 nan 0.000 0.576 110 G N 1.534 110.382 108.800 0.080 0.000 2.162 110 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.260 110 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.260 110 G C 0.365 175.293 174.900 0.046 0.000 0.976 110 G CA 0.449 45.579 45.100 0.050 0.000 0.655 110 G HN 0.488 nan 8.290 nan 0.000 0.533 111 Q N 0.656 120.493 119.800 0.060 0.000 2.286 111 Q HA 0.534 4.868 4.340 -0.009 0.000 0.257 111 Q C -0.006 176.005 176.000 0.018 0.000 0.941 111 Q CA 0.208 56.036 55.803 0.041 0.000 0.912 111 Q CB 0.707 29.479 28.738 0.057 0.000 1.192 111 Q HN 0.216 nan 8.270 nan 0.000 0.410 112 T N 2.843 117.400 114.554 0.005 0.000 2.795 112 T HA 0.481 4.826 4.350 -0.009 0.000 0.282 112 T C -0.982 173.701 174.700 -0.028 0.000 0.980 112 T CA -0.223 61.870 62.100 -0.012 0.000 1.012 112 T CB 0.966 69.831 68.868 -0.006 0.000 0.936 112 T HN 0.626 nan 8.240 nan 0.000 0.457 113 T N 5.110 119.626 114.554 -0.063 0.000 2.886 113 T HA 0.439 4.783 4.350 -0.009 0.000 0.292 113 T C -0.965 173.664 174.700 -0.118 0.000 1.012 113 T CA -0.790 61.254 62.100 -0.093 0.000 0.982 113 T CB 1.533 70.312 68.868 -0.148 0.000 1.018 113 T HN 0.621 nan 8.240 nan 0.000 0.451 114 E N 2.258 122.418 120.200 -0.066 0.000 2.183 114 E HA 0.614 4.959 4.350 -0.009 0.000 0.271 114 E C -1.120 175.463 176.600 -0.028 0.000 0.919 114 E CA -0.771 55.618 56.400 -0.019 0.000 0.781 114 E CB 1.823 31.602 29.700 0.131 0.000 1.140 114 E HN 0.304 nan 8.360 nan 0.000 0.402 115 L N 1.315 122.517 121.223 -0.034 0.000 2.354 115 L HA 0.513 4.847 4.340 -0.009 0.000 0.264 115 L C -0.025 176.903 176.870 0.097 0.000 1.008 115 L CA -0.644 54.181 54.840 -0.026 0.000 0.819 115 L CB 2.147 44.118 42.059 -0.148 0.000 1.339 115 L HN 0.560 nan 8.230 nan 0.000 0.420 116 T N -1.688 112.904 114.554 0.063 0.000 2.907 116 T HA 0.942 5.287 4.350 -0.009 0.000 0.292 116 T C -0.338 174.373 174.700 0.019 0.000 1.043 116 T CA -0.730 61.419 62.100 0.083 0.000 1.003 116 T CB 2.032 70.922 68.868 0.037 0.000 1.084 116 T HN 0.877 nan 8.240 nan 0.000 0.483 117 G N 0.589 109.402 108.800 0.022 0.000 2.718 117 G HA2 0.596 4.550 3.960 -0.009 0.000 0.295 117 G HA3 0.596 4.550 3.960 -0.009 0.000 0.295 117 G C -2.171 172.556 174.900 -0.289 0.000 1.421 117 G CA -0.869 44.108 45.100 -0.205 0.000 0.902 117 G HN 0.943 nan 8.290 nan 0.000 0.501 118 L N 0.600 121.460 121.223 -0.605 0.000 2.381 118 L HA 0.909 5.244 4.340 -0.009 0.000 0.274 118 L C -1.768 174.684 176.870 -0.696 0.000 0.988 118 L CA -1.089 53.550 54.840 -0.334 0.000 0.824 118 L CB 1.122 43.153 42.059 -0.047 0.000 1.263 118 L HN 0.386 nan 8.230 nan 0.000 0.410 119 F N 4.037 124.044 119.950 0.095 0.000 2.563 119 F HA 0.796 5.317 4.527 -0.010 0.000 0.316 119 F C -0.276 175.753 175.800 0.382 0.000 1.076 119 F CA -0.976 57.115 58.000 0.152 0.000 0.921 119 F CB 2.267 41.328 39.000 0.102 0.000 1.209 119 F HN 0.166 nan 8.300 nan 0.000 0.462 120 V N 1.637 121.843 119.914 0.486 0.000 2.823 120 V HA 0.433 4.547 4.120 -0.009 0.000 0.312 120 V C -0.523 175.551 176.094 -0.033 0.000 1.072 120 V CA -1.244 61.203 62.300 0.246 0.000 0.937 120 V CB 2.148 34.024 31.823 0.089 0.000 1.013 120 V HN 0.693 nan 8.190 nan 0.000 0.430 121 K N 2.531 122.563 120.400 -0.612 0.000 2.143 121 K HA 0.584 4.898 4.320 -0.009 0.000 0.272 121 K C -1.398 174.930 176.600 -0.454 0.000 1.001 121 K CA -0.690 54.975 56.287 -1.038 0.000 0.915 121 K CB 1.162 32.686 32.500 -1.627 0.000 1.047 121 K HN 0.426 nan 8.250 nan 0.000 0.458 122 L N 4.221 125.238 121.223 -0.342 0.000 2.255 122 L HA 0.268 4.603 4.340 -0.009 0.000 0.289 122 L C -0.291 176.474 176.870 -0.176 0.000 1.046 122 L CA -0.000 54.731 54.840 -0.181 0.000 0.816 122 L CB 0.792 42.790 42.059 -0.101 0.000 1.197 122 L HN 0.554 nan 8.230 nan 0.000 0.427 123 N N 2.529 121.143 118.700 -0.143 0.000 2.419 123 N HA 0.450 5.184 4.740 -0.009 0.000 0.277 123 N C -0.981 174.488 175.510 -0.068 0.000 1.006 123 N CA -0.260 52.726 53.050 -0.107 0.000 0.923 123 N CB 2.428 40.855 38.487 -0.100 0.000 1.140 123 N HN 0.277 nan 8.380 nan 0.000 0.488 124 V N 0.240 120.126 119.914 -0.047 0.000 2.350 124 V HA 0.492 4.607 4.120 -0.009 0.000 0.285 124 V C 0.162 176.252 176.094 -0.007 0.000 1.014 124 V CA -0.885 61.397 62.300 -0.030 0.000 0.831 124 V CB 1.264 33.072 31.823 -0.025 0.000 1.000 124 V HN 0.359 nan 8.190 nan 0.000 0.433 125 E N 3.203 123.401 120.200 -0.003 0.000 2.343 125 E HA 0.274 4.619 4.350 -0.009 0.000 0.269 125 E C 0.646 177.268 176.600 0.036 0.000 1.047 125 E CA -0.167 56.241 56.400 0.013 0.000 0.874 125 E CB 1.171 30.876 29.700 0.008 0.000 1.033 125 E HN 0.767 nan 8.360 nan 0.000 0.409 126 D N 2.093 122.519 120.400 0.044 0.000 2.106 126 D HA -0.233 4.402 4.640 -0.009 0.000 0.191 126 D C 1.500 177.847 176.300 0.077 0.000 0.997 126 D CA 1.780 55.818 54.000 0.064 0.000 0.834 126 D CB -0.043 40.788 40.800 0.052 0.000 0.956 126 D HN 0.710 nan 8.370 nan 0.000 0.448 127 E N 0.634 120.869 120.200 0.058 0.000 2.204 127 E HA -0.171 4.174 4.350 -0.009 0.000 0.195 127 E C 1.169 177.810 176.600 0.069 0.000 0.990 127 E CA 1.137 57.573 56.400 0.060 0.000 0.821 127 E CB -0.116 29.608 29.700 0.041 0.000 0.750 127 E HN 0.194 nan 8.360 nan 0.000 0.477 128 D N 1.221 121.655 120.400 0.058 0.000 2.149 128 D HA -0.070 4.564 4.640 -0.009 0.000 0.201 128 D C 2.189 178.545 176.300 0.094 0.000 0.972 128 D CA 0.750 54.782 54.000 0.054 0.000 0.835 128 D CB -0.125 40.686 40.800 0.018 0.000 0.966 128 D HN 0.250 nan 8.370 nan 0.000 0.476 129 L N 0.705 122.000 121.223 0.119 0.000 2.046 129 L HA -0.184 4.150 4.340 -0.009 0.000 0.208 129 L C 2.480 179.550 176.870 0.333 0.000 1.077 129 L CA 1.029 55.995 54.840 0.210 0.000 0.747 129 L CB -0.184 42.025 42.059 0.251 0.000 0.896 129 L HN -0.053 nan 8.230 nan 0.000 0.432 130 E N 0.737 121.090 120.200 0.254 0.000 2.106 130 E HA -0.210 4.135 4.350 -0.009 0.000 0.192 130 E C 2.045 178.756 176.600 0.186 0.000 0.984 130 E CA 1.487 58.032 56.400 0.243 0.000 0.806 130 E CB 0.042 29.829 29.700 0.145 0.000 0.750 130 E HN 0.264 nan 8.360 nan 0.000 0.458 131 K N -0.681 119.798 120.400 0.132 0.000 2.097 131 K HA -0.124 4.190 4.320 -0.009 0.000 0.206 131 K C 2.068 178.710 176.600 0.071 0.000 1.049 131 K CA 1.341 57.679 56.287 0.085 0.000 0.933 131 K CB -0.387 32.153 32.500 0.067 0.000 0.717 131 K HN 0.167 nan 8.250 nan 0.000 0.442 132 F N 0.133 120.050 119.950 -0.055 0.000 2.102 132 F HA -0.168 4.350 4.527 -0.014 0.000 0.298 132 F C 1.588 177.280 175.800 -0.180 0.000 1.105 132 F CA 1.358 59.250 58.000 -0.179 0.000 1.239 132 F CB -0.395 38.404 39.000 -0.336 0.000 0.991 132 F HN 0.046 nan 8.300 nan 0.000 0.474 133 W N 0.650 121.848 121.300 -0.170 0.000 2.402 133 W HA -0.129 4.530 4.660 -0.002 0.000 0.286 133 W C 2.485 178.870 176.519 -0.224 0.000 1.221 133 W CA 1.020 58.206 57.345 -0.265 0.000 1.257 133 W CB -0.339 29.102 29.460 -0.032 0.000 1.120 133 W HN -0.076 nan 8.180 nan 0.000 0.551 134 K N 0.883 121.327 120.400 0.072 0.000 2.025 134 K HA -0.174 4.140 4.320 -0.009 0.000 0.207 134 K C 1.845 178.416 176.600 -0.048 0.000 1.049 134 K CA 1.407 57.709 56.287 0.025 0.000 0.933 134 K CB -1.002 31.518 32.500 0.033 0.000 0.714 134 K HN 0.109 nan 8.250 nan 0.000 0.438 135 L N 0.737 121.895 121.223 -0.109 0.000 2.083 135 L HA -0.111 4.224 4.340 -0.009 0.000 0.209 135 L C 1.774 178.535 176.870 -0.181 0.000 1.083 135 L CA 2.121 56.884 54.840 -0.128 0.000 0.752 135 L CB -1.005 40.976 42.059 -0.129 0.000 0.899 135 L HN 0.259 nan 8.230 nan 0.000 0.433 136 T N 0.228 114.583 114.554 -0.332 0.000 2.746 136 T HA -0.181 4.164 4.350 -0.009 0.000 0.267 136 T C 1.573 176.209 174.700 -0.106 0.000 1.039 136 T CA 1.629 63.541 62.100 -0.314 0.000 1.142 136 T CB -0.289 68.231 68.868 -0.580 0.000 0.866 136 T HN 0.699 nan 8.240 nan 0.000 0.444 137 E N 1.124 121.298 120.200 -0.043 0.000 2.216 137 E HA -0.122 4.223 4.350 -0.009 0.000 0.192 137 E C 1.306 177.896 176.600 -0.015 0.000 0.988 137 E CA 0.942 57.342 56.400 -0.000 0.000 0.834 137 E CB -0.233 29.482 29.700 0.026 0.000 0.772 137 E HN 0.299 nan 8.360 nan 0.000 0.479 138 D N 1.483 121.865 120.400 -0.030 0.000 2.178 138 D HA -0.085 4.549 4.640 -0.009 0.000 0.201 138 D C 1.306 177.592 176.300 -0.024 0.000 0.980 138 D CA 0.946 54.932 54.000 -0.024 0.000 0.842 138 D CB 0.060 40.843 40.800 -0.028 0.000 0.948 138 D HN 0.053 nan 8.370 nan 0.000 0.472 139 K N -0.153 120.226 120.400 -0.034 0.000 2.458 139 K HA 0.201 4.515 4.320 -0.009 0.000 0.194 139 K C 1.029 177.620 176.600 -0.015 0.000 1.024 139 K CA 0.234 56.506 56.287 -0.026 0.000 1.108 139 K CB 0.233 32.711 32.500 -0.036 0.000 0.846 139 K HN 0.130 nan 8.250 nan 0.000 0.518 140 G N 1.996 110.790 108.800 -0.010 0.000 2.198 140 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.260 140 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.260 140 G C 0.044 174.948 174.900 0.007 0.000 1.025 140 G CA -0.013 45.087 45.100 -0.000 0.000 0.769 140 G HN 0.347 nan 8.290 nan 0.000 0.507 141 I N 0.857 121.431 120.570 0.007 0.000 2.325 141 I HA 0.191 4.355 4.170 -0.009 0.000 0.291 141 I C 0.471 176.619 176.117 0.052 0.000 1.019 141 I CA -0.706 60.607 61.300 0.023 0.000 1.302 141 I CB 0.988 38.993 38.000 0.007 0.000 1.401 141 I HN 0.066 nan 8.210 nan 0.000 0.485 142 D N 6.058 126.492 120.400 0.056 0.000 2.382 142 D HA 0.006 4.641 4.640 -0.009 0.000 0.245 142 D C 0.944 177.314 176.300 0.117 0.000 1.120 142 D CA 0.145 54.185 54.000 0.067 0.000 0.890 142 D CB 1.182 42.011 40.800 0.047 0.000 1.201 142 D HN 0.449 nan 8.370 nan 0.000 0.433 143 K N 1.904 122.384 120.400 0.133 0.000 2.211 143 K HA -0.202 4.112 4.320 -0.009 0.000 0.204 143 K C 1.584 178.295 176.600 0.185 0.000 1.047 143 K CA 1.290 57.707 56.287 0.217 0.000 0.935 143 K CB 0.115 32.663 32.500 0.080 0.000 0.728 143 K HN 0.315 nan 8.250 nan 0.000 0.452 144 K N -0.124 120.340 120.400 0.106 0.000 2.525 144 K HA -0.020 4.295 4.320 -0.009 0.000 0.192 144 K C 0.315 176.966 176.600 0.085 0.000 1.029 144 K CA 1.057 57.394 56.287 0.083 0.000 1.029 144 K CB -0.144 32.383 32.500 0.046 0.000 0.814 144 K HN 0.089 nan 8.250 nan 0.000 0.503 145 N N 0.596 119.358 118.700 0.103 0.000 2.380 145 N HA 0.141 4.875 4.740 -0.009 0.000 0.255 145 N C -1.373 174.210 175.510 0.121 0.000 1.158 145 N CA -0.347 52.757 53.050 0.090 0.000 0.878 145 N CB 0.878 39.408 38.487 0.072 0.000 1.138 145 N HN -0.086 nan 8.380 nan 0.000 0.509 146 V N 1.214 121.223 119.914 0.158 0.000 2.588 146 V HA 0.388 4.502 4.120 -0.009 0.000 0.304 146 V C -0.073 176.110 176.094 0.149 0.000 1.042 146 V CA -0.802 61.614 62.300 0.194 0.000 0.877 146 V CB 2.261 34.259 31.823 0.292 0.000 0.996 146 V HN -0.209 nan 8.190 nan 0.000 0.425 147 V N 3.563 123.557 119.914 0.132 0.000 2.483 147 V HA 0.382 4.497 4.120 -0.009 0.000 0.295 147 V C 0.090 176.206 176.094 0.037 0.000 1.035 147 V CA -0.670 61.626 62.300 -0.005 0.000 0.896 147 V CB 1.745 33.438 31.823 -0.217 0.000 0.986 147 V HN 0.945 nan 8.190 nan 0.000 0.447 148 N N 2.739 121.415 118.700 -0.038 0.000 2.558 148 N HA 0.307 5.042 4.740 -0.009 0.000 0.233 148 N C 0.351 175.838 175.510 -0.039 0.000 1.038 148 N CA -0.377 52.690 53.050 0.028 0.000 0.934 148 N CB 0.360 38.869 38.487 0.037 0.000 1.175 148 N HN 0.543 nan 8.380 nan 0.000 0.512 149 F N 2.095 122.012 119.950 -0.055 0.000 2.259 149 F HA -0.050 4.475 4.527 -0.004 0.000 0.298 149 F C 1.806 177.584 175.800 -0.037 0.000 1.088 149 F CA 0.168 58.138 58.000 -0.049 0.000 1.358 149 F CB -0.117 38.841 39.000 -0.069 0.000 1.040 149 F HN 0.486 nan 8.300 nan 0.000 0.505 150 L N 0.367 121.675 121.223 0.141 0.000 2.046 150 L HA -0.151 4.183 4.340 -0.009 0.000 0.208 150 L C 2.188 179.103 176.870 0.075 0.000 1.077 150 L CA 1.906 56.792 54.840 0.076 0.000 0.747 150 L CB -0.746 41.337 42.059 0.039 0.000 0.896 150 L HN -0.016 nan 8.230 nan 0.000 0.432 151 E N -0.306 119.945 120.200 0.084 0.000 2.274 151 E HA -0.118 4.227 4.350 -0.009 0.000 0.194 151 E C 1.907 178.623 176.600 0.192 0.000 0.996 151 E CA 0.574 57.069 56.400 0.159 0.000 0.840 151 E CB -0.384 29.369 29.700 0.088 0.000 0.772 151 E HN 0.585 nan 8.360 nan 0.000 0.491 152 N N 1.241 119.974 118.700 0.056 0.000 2.142 152 N HA -0.114 4.621 4.740 -0.009 0.000 0.186 152 N C 1.639 177.160 175.510 0.017 0.000 1.023 152 N CA 0.796 53.853 53.050 0.011 0.000 0.852 152 N CB -0.157 38.277 38.487 -0.087 0.000 0.998 152 N HN 0.338 nan 8.380 nan 0.000 0.424 153 E N 0.529 120.737 120.200 0.014 0.000 2.150 153 E HA -0.048 4.297 4.350 -0.009 0.000 0.193 153 E C 1.112 177.691 176.600 -0.035 0.000 0.985 153 E CA 0.598 56.986 56.400 -0.019 0.000 0.814 153 E CB -0.221 29.480 29.700 0.003 0.000 0.752 153 E HN 0.487 nan 8.360 nan 0.000 0.466 154 N N -0.224 118.456 118.700 -0.034 0.000 2.457 154 N HA -0.068 4.667 4.740 -0.009 0.000 0.180 154 N C -0.159 175.060 175.510 -0.484 0.000 1.050 154 N CA 0.324 53.240 53.050 -0.223 0.000 0.906 154 N CB 0.189 38.508 38.487 -0.281 0.000 0.968 154 N HN 0.163 nan 8.380 nan 0.000 0.445 155 H N -0.639 118.403 119.070 -0.046 0.000 2.439 155 H HA 0.244 4.794 4.556 -0.010 0.000 0.228 155 H C -2.253 173.048 175.328 -0.045 0.000 1.423 155 H CA -1.491 54.530 56.048 -0.045 0.000 1.386 155 H CB 0.584 30.315 29.762 -0.052 0.000 1.641 155 H HN 0.156 nan 8.280 nan 0.000 0.508 156 P HA 0.166 nan 4.420 nan 0.000 0.286 156 P C -0.168 177.131 177.300 -0.002 0.000 1.293 156 P CA -0.105 62.936 63.100 -0.099 0.000 0.770 156 P CB 1.702 33.294 31.700 -0.180 0.000 1.206 157 H N 0.000 119.064 119.070 -0.009 0.000 2.539 157 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 157 H CA 0.000 56.064 56.048 0.027 0.000 1.023 157 H CB 0.000 29.774 29.762 0.020 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496