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 1xq5_1_D DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLYN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.835 176.094 -0.431 0.000 1.182 1 V CA 0.000 62.052 62.300 -0.413 0.000 1.235 1 V CB 0.000 31.412 31.823 -0.685 0.000 1.184 2 V N 3.821 123.469 119.914 -0.443 0.000 2.531 2 V HA 0.799 4.919 4.120 -0.001 0.000 0.301 2 V C -1.268 174.644 176.094 -0.302 0.000 1.034 2 V CA -0.500 61.614 62.300 -0.310 0.000 0.865 2 V CB 1.842 33.599 31.823 -0.111 0.000 0.995 2 V HN 0.916 nan 8.190 nan 0.000 0.424 3 W N 2.945 124.258 121.300 0.022 0.000 2.390 3 W HA 0.590 5.250 4.660 -0.001 0.000 0.312 3 W C 0.933 177.475 176.519 0.039 0.000 1.123 3 W CA -0.407 56.957 57.345 0.032 0.000 1.202 3 W CB 1.759 31.234 29.460 0.024 0.000 1.251 3 W HN 0.640 nan 8.180 nan 0.000 0.511 4 T N 2.869 117.611 114.554 0.313 0.000 2.903 4 T HA -0.101 4.249 4.350 -0.001 0.000 0.314 4 T C 1.021 175.857 174.700 0.226 0.000 1.078 4 T CA 0.153 62.396 62.100 0.239 0.000 1.114 4 T CB 0.530 69.548 68.868 0.250 0.000 0.987 4 T HN 0.390 nan 8.240 nan 0.000 0.548 5 D N 1.528 122.031 120.400 0.172 0.000 2.149 5 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 5 D C 1.598 177.981 176.300 0.138 0.000 0.990 5 D CA 1.124 55.201 54.000 0.128 0.000 0.839 5 D CB -0.253 40.611 40.800 0.106 0.000 0.948 5 D HN 0.637 nan 8.370 nan 0.000 0.460 6 F N 1.559 121.541 119.950 0.054 0.000 2.171 6 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 6 F C 2.195 178.026 175.800 0.051 0.000 1.090 6 F CA 1.377 59.402 58.000 0.042 0.000 1.293 6 F CB 0.182 39.209 39.000 0.044 0.000 1.013 6 F HN -0.100 nan 8.300 nan 0.000 0.486 7 E N -0.079 120.162 120.200 0.069 0.000 2.047 7 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 7 E C 2.301 178.787 176.600 -0.190 0.000 0.987 7 E CA 1.015 57.421 56.400 0.009 0.000 0.799 7 E CB -0.225 29.707 29.700 0.386 0.000 0.752 7 E HN 0.336 nan 8.360 nan 0.000 0.449 8 R N 0.490 120.902 120.500 -0.147 0.000 2.073 8 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 8 R C 2.227 178.364 176.300 -0.270 0.000 1.134 8 R CA 1.419 57.342 56.100 -0.295 0.000 0.952 8 R CB -0.194 30.014 30.300 -0.153 0.000 0.850 8 R HN 0.147 nan 8.270 nan 0.000 0.433 9 A N -0.198 122.497 122.820 -0.208 0.000 1.898 9 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 9 A C 2.241 179.679 177.584 -0.243 0.000 1.181 9 A CA 2.052 53.974 52.037 -0.190 0.000 0.620 9 A CB -1.035 17.890 19.000 -0.124 0.000 0.819 9 A HN 0.606 nan 8.150 nan 0.000 0.442 10 T N -1.672 112.644 114.554 -0.397 0.000 2.904 10 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 10 T C 1.764 176.350 174.700 -0.190 0.000 1.059 10 T CA 1.319 63.210 62.100 -0.348 0.000 1.137 10 T CB -0.402 68.127 68.868 -0.566 0.000 0.879 10 T HN 0.156 nan 8.240 nan 0.000 0.467 11 I N 2.433 122.870 120.570 -0.221 0.000 2.179 11 I HA -0.045 4.124 4.170 -0.001 0.000 0.242 11 I C 3.156 179.232 176.117 -0.067 0.000 1.088 11 I CA 1.355 62.554 61.300 -0.167 0.000 1.357 11 I CB -1.838 35.876 38.000 -0.476 0.000 1.051 11 I HN 0.429 nan 8.210 nan 0.000 0.409 12 A N 0.372 123.097 122.820 -0.158 0.000 1.902 12 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 12 A C 2.147 179.728 177.584 -0.005 0.000 1.181 12 A CA 2.258 54.240 52.037 -0.090 0.000 0.623 12 A CB -0.895 18.030 19.000 -0.124 0.000 0.818 12 A HN 0.441 nan 8.150 nan 0.000 0.443 13 D N -0.388 119.987 120.400 -0.042 0.000 2.117 13 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 13 D C 1.705 177.999 176.300 -0.011 0.000 0.987 13 D CA 1.337 55.320 54.000 -0.029 0.000 0.829 13 D CB -0.196 40.569 40.800 -0.058 0.000 0.961 13 D HN 0.488 nan 8.370 nan 0.000 0.460 14 I N -0.622 119.941 120.570 -0.011 0.000 2.142 14 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 14 I C 1.838 177.897 176.117 -0.096 0.000 1.078 14 I CA 0.843 62.089 61.300 -0.090 0.000 1.343 14 I CB -0.277 37.626 38.000 -0.161 0.000 1.046 14 I HN 0.022 nan 8.210 nan 0.000 0.405 15 F N 0.790 120.727 119.950 -0.022 0.000 2.216 15 F HA -0.230 4.296 4.527 -0.001 0.000 0.300 15 F C 2.904 178.766 175.800 0.103 0.000 1.085 15 F CA 1.552 59.597 58.000 0.074 0.000 1.326 15 F CB -0.604 38.423 39.000 0.046 0.000 1.027 15 F HN 0.137 nan 8.300 nan 0.000 0.497 16 S N -0.051 115.751 115.700 0.170 0.000 2.442 16 S HA -0.181 4.288 4.470 -0.001 0.000 0.236 16 S C 1.615 176.221 174.600 0.009 0.000 1.007 16 S CA 1.025 59.264 58.200 0.064 0.000 0.965 16 S CB -0.452 62.764 63.200 0.026 0.000 0.773 16 S HN 0.441 nan 8.310 nan 0.000 0.504 17 K N 0.230 120.627 120.400 -0.005 0.000 2.367 17 K HA 0.347 4.667 4.320 -0.001 0.000 0.194 17 K C -0.143 176.431 176.600 -0.044 0.000 1.027 17 K CA -0.034 56.230 56.287 -0.039 0.000 1.075 17 K CB 0.149 32.614 32.500 -0.058 0.000 0.845 17 K HN 0.388 nan 8.250 nan 0.000 0.529 18 L N 1.977 123.198 121.223 -0.003 0.000 2.292 18 L HA 0.177 4.517 4.340 -0.001 0.000 0.284 18 L C 0.004 176.919 176.870 0.075 0.000 1.065 18 L CA -0.765 54.094 54.840 0.031 0.000 0.806 18 L CB 0.821 42.915 42.059 0.059 0.000 1.175 18 L HN 0.042 nan 8.230 nan 0.000 0.431 19 D N 2.597 123.017 120.400 0.032 0.000 2.338 19 D HA 0.001 4.640 4.640 -0.001 0.000 0.255 19 D C 0.787 177.182 176.300 0.159 0.000 1.237 19 D CA 0.169 54.179 54.000 0.017 0.000 0.883 19 D CB 0.639 41.438 40.800 -0.002 0.000 1.087 19 D HN 0.412 nan 8.370 nan 0.000 0.485 20 Y N 2.104 122.370 120.300 -0.058 0.000 2.224 20 Y HA -0.176 4.374 4.550 -0.001 0.000 0.289 20 Y C 2.336 178.221 175.900 -0.025 0.000 1.146 20 Y CA 0.336 58.388 58.100 -0.081 0.000 1.182 20 Y CB 0.362 38.675 38.460 -0.246 0.000 0.983 20 Y HN 0.502 nan 8.280 nan 0.000 0.524 21 E N 0.493 120.798 120.200 0.175 0.000 2.028 21 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 21 E C 2.416 179.051 176.600 0.059 0.000 0.988 21 E CA 0.862 57.328 56.400 0.111 0.000 0.799 21 E CB -0.147 29.605 29.700 0.088 0.000 0.755 21 E HN 0.383 nan 8.360 nan 0.000 0.447 22 A N 0.561 123.406 122.820 0.043 0.000 1.869 22 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 22 A C 2.427 180.015 177.584 0.005 0.000 1.203 22 A CA 2.030 54.075 52.037 0.014 0.000 0.638 22 A CB -0.985 18.016 19.000 0.003 0.000 0.831 22 A HN 0.228 nan 8.150 nan 0.000 0.450 23 V N -0.277 119.644 119.914 0.012 0.000 2.358 23 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 23 V C 2.807 178.894 176.094 -0.012 0.000 1.047 23 V CA 1.846 64.136 62.300 -0.018 0.000 1.035 23 V CB -1.459 30.344 31.823 -0.035 0.000 0.658 23 V HN 0.656 nan 8.190 nan 0.000 0.452 24 G N 0.254 109.058 108.800 0.007 0.000 2.421 24 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 24 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 24 G C 1.642 176.539 174.900 -0.004 0.000 1.171 24 G CA 0.969 46.069 45.100 -0.000 0.000 0.775 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N 0.953 109.754 108.800 0.002 0.000 2.418 25 G HA2 0.076 4.035 3.960 -0.001 0.000 0.217 25 G HA3 0.076 4.035 3.960 -0.001 0.000 0.217 25 G C 2.040 176.931 174.900 -0.015 0.000 1.158 25 G CA 1.535 46.629 45.100 -0.009 0.000 0.771 25 G HN 0.655 nan 8.290 nan 0.000 0.545 26 A N 0.252 123.063 122.820 -0.015 0.000 1.898 26 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 26 A C 2.528 180.101 177.584 -0.019 0.000 1.181 26 A CA 2.367 54.391 52.037 -0.022 0.000 0.620 26 A CB -0.906 18.076 19.000 -0.029 0.000 0.819 26 A HN 0.282 nan 8.150 nan 0.000 0.442 27 T N 0.106 114.652 114.554 -0.013 0.000 2.674 27 T HA -0.150 4.200 4.350 -0.001 0.000 0.265 27 T C 1.851 176.558 174.700 0.013 0.000 1.039 27 T CA 1.684 63.787 62.100 0.004 0.000 1.150 27 T CB -0.367 68.509 68.868 0.014 0.000 0.864 27 T HN 0.317 nan 8.240 nan 0.000 0.427 28 L N 1.132 122.356 121.223 0.002 0.000 2.109 28 L HA 0.227 4.567 4.340 -0.001 0.000 0.207 28 L C 2.534 179.392 176.870 -0.020 0.000 1.086 28 L CA 1.593 56.430 54.840 -0.005 0.000 0.760 28 L CB -0.924 41.116 42.059 -0.030 0.000 0.910 28 L HN 0.208 nan 8.230 nan 0.000 0.437 29 A N -0.411 122.396 122.820 -0.021 0.000 1.930 29 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 29 A C 2.417 179.984 177.584 -0.029 0.000 1.175 29 A CA 1.598 53.621 52.037 -0.023 0.000 0.627 29 A CB -0.554 18.434 19.000 -0.020 0.000 0.815 29 A HN 0.447 nan 8.150 nan 0.000 0.443 30 R N -0.241 120.242 120.500 -0.028 0.000 2.083 30 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 30 R C 2.241 178.505 176.300 -0.061 0.000 1.137 30 R CA 1.993 58.064 56.100 -0.048 0.000 0.951 30 R CB -1.527 28.752 30.300 -0.035 0.000 0.851 30 R HN 0.555 nan 8.270 nan 0.000 0.434 31 C N -0.158 119.144 119.300 0.002 0.000 2.413 31 C HA -0.020 4.439 4.460 -0.001 0.000 0.276 31 C C 2.418 177.403 174.990 -0.008 0.000 1.248 31 C CA 0.779 59.834 59.018 0.061 0.000 1.742 31 C CB -1.140 26.680 27.740 0.134 0.000 2.017 31 C HN 0.594 nan 8.230 nan 0.000 0.481 32 L N -0.009 121.206 121.223 -0.014 0.000 2.291 32 L HA -0.040 4.300 4.340 -0.001 0.000 0.214 32 L C 2.211 179.046 176.870 -0.059 0.000 1.120 32 L CA 1.241 56.071 54.840 -0.017 0.000 0.799 32 L CB -0.421 41.640 42.059 0.002 0.000 0.925 32 L HN 0.445 nan 8.230 nan 0.000 0.446 33 I N -1.589 118.929 120.570 -0.087 0.000 2.556 33 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 33 I C 2.263 178.271 176.117 -0.181 0.000 1.105 33 I CA 0.376 61.618 61.300 -0.097 0.000 1.436 33 I CB 0.099 38.056 38.000 -0.072 0.000 1.139 33 I HN -0.086 nan 8.210 nan 0.000 0.438 34 V N -0.089 119.642 119.914 -0.306 0.000 2.453 34 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 34 V C 0.282 175.921 176.094 -0.758 0.000 1.048 34 V CA 1.385 63.354 62.300 -0.551 0.000 1.049 34 V CB -0.597 30.769 31.823 -0.762 0.000 0.672 34 V HN 0.332 nan 8.190 nan 0.000 0.457 35 Y N -0.791 119.269 120.300 -0.400 0.000 2.747 35 Y HA 0.404 4.954 4.550 -0.001 0.000 0.362 35 Y C -1.918 173.418 175.900 -0.941 0.000 1.026 35 Y CA -3.223 54.268 58.100 -1.015 0.000 1.135 35 Y CB 0.181 38.068 38.460 -0.955 0.000 1.175 35 Y HN 0.202 nan 8.280 nan 0.000 0.643 36 P HA -0.187 nan 4.420 nan 0.000 0.219 36 P C 1.265 178.575 177.300 0.016 0.000 1.146 36 P CA 1.698 64.745 63.100 -0.088 0.000 0.808 36 P CB -0.078 31.656 31.700 0.057 0.000 0.779 37 W N 0.076 121.446 121.300 0.117 0.000 2.387 37 W HA -0.137 4.523 4.660 -0.001 0.000 0.272 37 W C 1.564 178.127 176.519 0.074 0.000 1.224 37 W CA 1.448 58.831 57.345 0.064 0.000 1.210 37 W CB -2.538 26.953 29.460 0.050 0.000 1.125 37 W HN -0.033 nan 8.180 nan 0.000 0.572 38 T N -1.862 112.683 114.554 -0.016 0.000 3.035 38 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 38 T C 1.556 176.437 174.700 0.300 0.000 1.109 38 T CA 1.273 63.502 62.100 0.215 0.000 1.119 38 T CB -0.509 68.466 68.868 0.177 0.000 0.900 38 T HN 0.426 nan 8.240 nan 0.000 0.503 39 Q N 1.089 121.000 119.800 0.186 0.000 2.234 39 Q HA -0.154 4.186 4.340 -0.001 0.000 0.206 39 Q C 2.385 178.452 176.000 0.112 0.000 0.980 39 Q CA 1.637 57.569 55.803 0.215 0.000 0.869 39 Q CB -0.283 28.521 28.738 0.109 0.000 0.912 39 Q HN 0.726 nan 8.270 nan 0.000 0.436 40 R N -0.465 120.005 120.500 -0.049 0.000 2.120 40 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 40 R C 1.192 177.292 176.300 -0.333 0.000 1.123 40 R CA 1.558 57.526 56.100 -0.220 0.000 0.975 40 R CB -0.713 29.398 30.300 -0.314 0.000 0.866 40 R HN 0.218 nan 8.270 nan 0.000 0.446 41 Y N -0.329 119.830 120.300 -0.235 0.000 2.439 41 Y HA 0.069 4.618 4.550 -0.001 0.000 0.292 41 Y C 0.438 175.892 175.900 -0.744 0.000 1.130 41 Y CA 0.582 58.378 58.100 -0.507 0.000 1.254 41 Y CB -0.024 38.047 38.460 -0.649 0.000 1.000 41 Y HN 0.007 nan 8.280 nan 0.000 0.554 42 F N -1.087 118.733 119.950 -0.217 0.000 2.963 42 F HA 0.405 4.932 4.527 -0.001 0.000 0.321 42 F C 1.676 177.191 175.800 -0.474 0.000 1.234 42 F CA -0.686 56.932 58.000 -0.637 0.000 1.296 42 F CB -0.164 38.209 39.000 -1.044 0.000 0.981 42 F HN -0.082 nan 8.300 nan 0.000 0.507 43 G N 0.338 109.044 108.800 -0.156 0.000 2.485 43 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 43 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 43 G C 0.796 175.689 174.900 -0.010 0.000 1.115 43 G CA 0.521 45.579 45.100 -0.069 0.000 0.751 43 G HN 0.408 nan 8.290 nan 0.000 0.567 44 N N -0.198 118.500 118.700 -0.002 0.000 3.025 44 N HA 0.366 5.105 4.740 -0.001 0.000 0.315 44 N C -0.268 175.458 175.510 0.361 0.000 1.511 44 N CA -0.463 52.658 53.050 0.119 0.000 1.097 44 N CB 0.410 38.951 38.487 0.089 0.000 1.395 44 N HN 0.060 nan 8.380 nan 0.000 0.511 45 F N -0.594 119.395 119.950 0.065 0.000 2.549 45 F HA 0.483 5.010 4.527 -0.001 0.000 0.275 45 F C 1.663 177.488 175.800 0.040 0.000 0.990 45 F CA 0.297 58.329 58.000 0.055 0.000 1.274 45 F CB 0.114 39.151 39.000 0.062 0.000 1.064 45 F HN 0.225 nan 8.300 nan 0.000 0.715 46 G N -0.225 108.721 108.800 0.244 0.000 2.341 46 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.059 46 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.059 46 G C -0.884 174.089 174.900 0.123 0.000 0.897 46 G CA -0.824 44.362 45.100 0.144 0.000 1.142 46 G HN -0.005 nan 8.290 nan 0.000 0.433 47 N N 2.225 121.003 118.700 0.129 0.000 2.411 47 N HA 0.307 5.047 4.740 -0.001 0.000 0.259 47 N C 1.142 176.718 175.510 0.110 0.000 1.103 47 N CA 0.015 53.151 53.050 0.142 0.000 0.954 47 N CB 0.988 39.605 38.487 0.216 0.000 1.085 47 N HN 0.492 nan 8.380 nan 0.000 0.485 48 L N 0.279 121.519 121.223 0.027 0.000 2.660 48 L HA 0.268 4.608 4.340 -0.001 0.000 0.238 48 L C 0.342 177.214 176.870 0.004 0.000 1.161 48 L CA -0.008 54.833 54.840 0.001 0.000 0.937 48 L CB -0.686 41.344 42.059 -0.049 0.000 1.122 48 L HN 0.397 nan 8.230 nan 0.000 0.435 49 Y N 0.324 120.645 120.300 0.034 0.000 2.786 49 Y HA 0.188 4.737 4.550 -0.001 0.000 0.466 49 Y C 1.491 177.403 175.900 0.020 0.000 1.433 49 Y CA -0.893 57.222 58.100 0.025 0.000 1.983 49 Y CB -0.062 38.411 38.460 0.022 0.000 1.771 49 Y HN 0.114 nan 8.280 nan 0.000 0.667 50 N N 0.208 119.063 118.700 0.258 0.000 2.239 50 N HA -0.119 4.620 4.740 -0.001 0.000 0.225 50 N C 0.770 176.325 175.510 0.075 0.000 1.283 50 N CA 0.653 53.768 53.050 0.108 0.000 0.868 50 N CB 0.826 39.331 38.487 0.030 0.000 1.098 50 N HN 0.706 nan 8.380 nan 0.000 0.436 51 A N 2.410 125.254 122.820 0.041 0.000 2.024 51 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 51 A C 2.154 179.747 177.584 0.015 0.000 1.164 51 A CA 2.049 54.098 52.037 0.020 0.000 0.643 51 A CB -0.766 18.236 19.000 0.003 0.000 0.806 51 A HN 0.786 nan 8.150 nan 0.000 0.451 52 A N -0.249 122.578 122.820 0.012 0.000 1.930 52 A HA 0.196 4.515 4.320 -0.001 0.000 0.217 52 A C 2.452 180.043 177.584 0.012 0.000 1.175 52 A CA 1.866 53.905 52.037 0.002 0.000 0.627 52 A CB -0.837 18.155 19.000 -0.012 0.000 0.815 52 A HN 1.014 nan 8.150 nan 0.000 0.443 53 A N -0.315 122.525 122.820 0.033 0.000 1.930 53 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 53 A C 2.085 179.702 177.584 0.054 0.000 1.175 53 A CA 1.402 53.472 52.037 0.056 0.000 0.627 53 A CB -0.487 18.584 19.000 0.119 0.000 0.815 53 A HN 0.469 nan 8.150 nan 0.000 0.443 54 I N -0.636 119.964 120.570 0.051 0.000 2.233 54 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 54 I C 2.487 178.613 176.117 0.015 0.000 1.093 54 I CA 0.970 62.294 61.300 0.040 0.000 1.380 54 I CB -0.203 37.819 38.000 0.035 0.000 1.067 54 I HN 0.229 nan 8.210 nan 0.000 0.413 55 M N -0.079 119.525 119.600 0.007 0.000 2.213 55 M HA -0.093 4.387 4.480 -0.001 0.000 0.263 55 M C 2.049 178.345 176.300 -0.008 0.000 1.062 55 M CA 1.561 56.858 55.300 -0.005 0.000 1.105 55 M CB -1.536 31.059 32.600 -0.007 0.000 1.385 55 M HN 0.321 nan 8.290 nan 0.000 0.417 56 G N -0.241 108.557 108.800 -0.003 0.000 3.189 56 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.225 56 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.225 56 G C 0.480 175.373 174.900 -0.011 0.000 1.159 56 G CA -0.292 44.803 45.100 -0.008 0.000 0.763 56 G HN 0.345 nan 8.290 nan 0.000 0.549 57 N N 1.620 120.313 118.700 -0.011 0.000 2.431 57 N HA 0.099 4.838 4.740 -0.001 0.000 0.265 57 N C -1.165 174.306 175.510 -0.064 0.000 1.184 57 N CA -1.342 51.694 53.050 -0.024 0.000 0.943 57 N CB 2.213 40.697 38.487 -0.004 0.000 1.080 57 N HN 0.009 nan 8.380 nan 0.000 0.477 58 P HA -0.046 nan 4.420 nan 0.000 0.221 58 P C 1.487 178.694 177.300 -0.154 0.000 1.155 58 P CA 0.869 63.919 63.100 -0.084 0.000 0.812 58 P CB 0.398 32.064 31.700 -0.057 0.000 0.801 59 M N -0.871 118.583 119.600 -0.243 0.000 2.175 59 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 59 M C 2.297 178.159 176.300 -0.731 0.000 1.063 59 M CA 1.545 56.549 55.300 -0.493 0.000 1.119 59 M CB -0.654 31.588 32.600 -0.598 0.000 1.377 59 M HN -0.111 nan 8.290 nan 0.000 0.415 60 I N 0.101 120.363 120.570 -0.513 0.000 2.252 60 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 60 I C 2.719 178.756 176.117 -0.133 0.000 1.102 60 I CA 1.133 62.267 61.300 -0.276 0.000 1.385 60 I CB -0.574 37.384 38.000 -0.070 0.000 1.064 60 I HN 0.224 nan 8.210 nan 0.000 0.414 61 A N 0.814 123.569 122.820 -0.109 0.000 1.877 61 A HA -0.262 4.058 4.320 -0.001 0.000 0.216 61 A C 2.416 179.981 177.584 -0.032 0.000 1.186 61 A CA 1.809 53.815 52.037 -0.052 0.000 0.620 61 A CB -0.599 18.378 19.000 -0.039 0.000 0.822 61 A HN 0.300 nan 8.150 nan 0.000 0.443 62 K N -1.211 119.154 120.400 -0.059 0.000 2.034 62 K HA -0.310 4.009 4.320 -0.001 0.000 0.214 62 K C 2.061 178.693 176.600 0.054 0.000 1.051 62 K CA 2.318 58.594 56.287 -0.018 0.000 0.931 62 K CB -0.385 32.075 32.500 -0.067 0.000 0.715 62 K HN 0.654 nan 8.250 nan 0.000 0.446 63 H N -0.607 118.417 119.070 -0.078 0.000 2.395 63 H HA 0.052 4.607 4.556 -0.001 0.000 0.299 63 H C 1.856 177.238 175.328 0.089 0.000 1.070 63 H CA 1.792 57.874 56.048 0.057 0.000 1.356 63 H CB -0.531 29.344 29.762 0.188 0.000 1.401 63 H HN 0.377 nan 8.280 nan 0.000 0.524 64 G N -0.777 108.005 108.800 -0.030 0.000 2.469 64 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 64 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 64 G C 1.717 176.601 174.900 -0.027 0.000 1.150 64 G CA 1.576 46.642 45.100 -0.056 0.000 0.763 64 G HN 0.491 nan 8.290 nan 0.000 0.561 65 T N 0.796 115.370 114.554 0.034 0.000 2.777 65 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 65 T C 2.601 177.414 174.700 0.189 0.000 1.040 65 T CA 1.710 63.888 62.100 0.129 0.000 1.141 65 T CB -0.547 68.419 68.868 0.164 0.000 0.868 65 T HN 0.295 nan 8.240 nan 0.000 0.444 66 T N 2.423 117.039 114.554 0.104 0.000 2.684 66 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 66 T C 1.984 176.705 174.700 0.035 0.000 1.036 66 T CA 0.995 63.153 62.100 0.097 0.000 1.148 66 T CB -0.489 68.444 68.868 0.109 0.000 0.863 66 T HN 0.330 nan 8.240 nan 0.000 0.436 67 I N 0.845 121.355 120.570 -0.100 0.000 2.151 67 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 67 I C 2.391 178.496 176.117 -0.021 0.000 1.080 67 I CA 1.087 62.342 61.300 -0.075 0.000 1.339 67 I CB -0.436 37.501 38.000 -0.105 0.000 1.039 67 I HN 0.204 nan 8.210 nan 0.000 0.409 68 L N 0.059 121.254 121.223 -0.045 0.000 2.042 68 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 68 L C 2.540 179.237 176.870 -0.287 0.000 1.076 68 L CA 2.176 56.901 54.840 -0.191 0.000 0.749 68 L CB -1.513 40.338 42.059 -0.346 0.000 0.893 68 L HN 0.358 nan 8.230 nan 0.000 0.432 69 H N -1.123 117.925 119.070 -0.037 0.000 2.423 69 H HA -0.078 4.478 4.556 -0.001 0.000 0.297 69 H C 2.183 177.525 175.328 0.023 0.000 1.075 69 H CA 1.222 57.307 56.048 0.062 0.000 1.342 69 H CB -0.167 29.672 29.762 0.128 0.000 1.395 69 H HN 0.361 nan 8.280 nan 0.000 0.530 70 G N 0.241 109.103 108.800 0.103 0.000 2.422 70 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 70 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 70 G C 1.588 176.553 174.900 0.109 0.000 1.146 70 G CA 0.637 45.757 45.100 0.034 0.000 0.769 70 G HN 0.277 nan 8.290 nan 0.000 0.547 71 L N 0.403 121.684 121.223 0.095 0.000 2.046 71 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 71 L C 2.613 179.434 176.870 -0.083 0.000 1.077 71 L CA 1.518 56.438 54.840 0.134 0.000 0.747 71 L CB -0.414 41.799 42.059 0.257 0.000 0.896 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 D N 0.409 120.698 120.400 -0.185 0.000 2.123 72 D HA -0.262 4.377 4.640 -0.001 0.000 0.196 72 D C 2.234 178.496 176.300 -0.064 0.000 0.992 72 D CA 1.280 55.156 54.000 -0.207 0.000 0.833 72 D CB 0.085 40.913 40.800 0.047 0.000 0.954 72 D HN 0.205 nan 8.370 nan 0.000 0.455 73 R N 0.185 120.719 120.500 0.057 0.000 2.103 73 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 73 R C 2.361 178.718 176.300 0.096 0.000 1.142 73 R CA 1.663 57.824 56.100 0.102 0.000 0.960 73 R CB -0.272 30.122 30.300 0.157 0.000 0.858 73 R HN 0.175 nan 8.270 nan 0.000 0.439 74 A N -0.048 122.848 122.820 0.126 0.000 1.930 74 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 74 A C 2.230 179.824 177.584 0.016 0.000 1.175 74 A CA 1.439 53.496 52.037 0.034 0.000 0.627 74 A CB -0.406 18.536 19.000 -0.096 0.000 0.815 74 A HN 0.232 nan 8.150 nan 0.000 0.443 75 V N 0.467 120.297 119.914 -0.140 0.000 2.490 75 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 75 V C 2.064 178.029 176.094 -0.214 0.000 1.061 75 V CA 1.961 64.037 62.300 -0.373 0.000 1.064 75 V CB -0.513 30.880 31.823 -0.717 0.000 0.670 75 V HN 0.443 nan 8.190 nan 0.000 0.461 76 K N 0.245 120.575 120.400 -0.116 0.000 2.444 76 K HA 0.126 4.445 4.320 -0.001 0.000 0.193 76 K C 0.421 177.000 176.600 -0.035 0.000 1.024 76 K CA 0.266 56.515 56.287 -0.063 0.000 1.077 76 K CB 0.029 32.517 32.500 -0.021 0.000 0.833 76 K HN 0.458 nan 8.250 nan 0.000 0.517 77 N N 0.615 119.298 118.700 -0.027 0.000 2.628 77 N HA 0.134 4.873 4.740 -0.001 0.000 0.299 77 N C 0.712 176.233 175.510 0.018 0.000 1.834 77 N CA -0.054 52.998 53.050 0.004 0.000 0.871 77 N CB 0.757 39.260 38.487 0.026 0.000 1.377 77 N HN -0.070 nan 8.380 nan 0.000 0.493 78 M N -0.102 119.490 119.600 -0.013 0.000 2.195 78 M HA -0.091 4.389 4.480 -0.001 0.000 0.260 78 M C 0.355 176.818 176.300 0.272 0.000 1.066 78 M CA 1.535 56.847 55.300 0.021 0.000 1.089 78 M CB -0.267 32.169 32.600 -0.274 0.000 1.377 78 M HN 0.086 nan 8.290 nan 0.000 0.411 79 D N -0.511 119.997 120.400 0.181 0.000 2.358 79 D HA 0.060 4.700 4.640 -0.001 0.000 0.224 79 D C 0.365 176.726 176.300 0.101 0.000 1.123 79 D CA 0.238 54.352 54.000 0.190 0.000 0.833 79 D CB -0.050 40.838 40.800 0.147 0.000 0.946 79 D HN 0.260 nan 8.370 nan 0.000 0.505 80 N N 0.417 119.163 118.700 0.077 0.000 2.527 80 N HA 0.131 4.871 4.740 -0.001 0.000 0.279 80 N C 0.945 176.462 175.510 0.012 0.000 1.571 80 N CA -0.080 52.994 53.050 0.039 0.000 0.858 80 N CB 0.212 38.721 38.487 0.037 0.000 1.422 80 N HN -0.047 nan 8.380 nan 0.000 0.491 81 I N -0.066 120.493 120.570 -0.019 0.000 2.252 81 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 81 I C 2.351 178.382 176.117 -0.143 0.000 1.102 81 I CA 0.870 62.083 61.300 -0.145 0.000 1.385 81 I CB -0.029 37.833 38.000 -0.230 0.000 1.064 81 I HN 0.247 nan 8.210 nan 0.000 0.414 82 K N 1.841 122.192 120.400 -0.081 0.000 1.991 82 K HA -0.240 4.079 4.320 -0.001 0.000 0.212 82 K C 2.231 178.845 176.600 0.022 0.000 1.049 82 K CA 1.967 58.231 56.287 -0.038 0.000 0.932 82 K CB -0.212 32.275 32.500 -0.022 0.000 0.717 82 K HN 0.272 nan 8.250 nan 0.000 0.441 83 A N 0.558 123.394 122.820 0.026 0.000 1.933 83 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 83 A C 2.198 179.828 177.584 0.076 0.000 1.175 83 A CA 2.152 54.214 52.037 0.043 0.000 0.628 83 A CB -1.020 18.000 19.000 0.033 0.000 0.814 83 A HN 0.517 nan 8.150 nan 0.000 0.444 84 T N -1.389 113.224 114.554 0.098 0.000 2.759 84 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 84 T C 1.170 176.055 174.700 0.308 0.000 1.042 84 T CA 1.502 63.703 62.100 0.168 0.000 1.140 84 T CB -0.345 68.615 68.868 0.154 0.000 0.864 84 T HN 0.529 nan 8.240 nan 0.000 0.455 85 Y N 0.558 120.835 120.300 -0.037 0.000 2.468 85 Y HA 0.571 5.121 4.550 -0.001 0.000 0.268 85 Y C 2.032 177.908 175.900 -0.039 0.000 1.177 85 Y CA -1.273 56.795 58.100 -0.052 0.000 1.265 85 Y CB -0.950 37.448 38.460 -0.103 0.000 1.103 85 Y HN 0.159 nan 8.280 nan 0.000 0.522 86 A N 0.283 123.166 122.820 0.105 0.000 1.884 86 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 86 A C 2.219 179.815 177.584 0.019 0.000 1.197 86 A CA 2.116 54.181 52.037 0.048 0.000 0.637 86 A CB -0.271 18.749 19.000 0.034 0.000 0.827 86 A HN 0.354 nan 8.150 nan 0.000 0.450 87 E N -0.219 119.984 120.200 0.006 0.000 2.107 87 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 87 E C 2.096 178.686 176.600 -0.017 0.000 0.982 87 E CA 0.857 57.250 56.400 -0.012 0.000 0.809 87 E CB -0.375 29.315 29.700 -0.017 0.000 0.756 87 E HN 0.687 nan 8.360 nan 0.000 0.459 88 L N 0.986 122.186 121.223 -0.039 0.000 2.131 88 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 88 L C 2.741 179.683 176.870 0.120 0.000 1.092 88 L CA 1.021 55.862 54.840 0.001 0.000 0.759 88 L CB -0.468 41.450 42.059 -0.235 0.000 0.903 88 L HN 0.104 nan 8.230 nan 0.000 0.435 89 S N -0.281 115.444 115.700 0.042 0.000 2.368 89 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 89 S C 1.998 176.620 174.600 0.037 0.000 1.030 89 S CA 1.309 59.536 58.200 0.045 0.000 0.999 89 S CB -0.137 63.071 63.200 0.014 0.000 0.844 89 S HN 0.179 nan 8.310 nan 0.000 0.459 90 V N 2.296 122.211 119.914 0.001 0.000 2.332 90 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 90 V C 2.427 178.489 176.094 -0.053 0.000 1.055 90 V CA 1.967 64.248 62.300 -0.032 0.000 1.038 90 V CB -0.703 31.099 31.823 -0.036 0.000 0.651 90 V HN 0.538 nan 8.190 nan 0.000 0.450 91 L N -0.775 120.416 121.223 -0.052 0.000 1.994 91 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 91 L C 2.548 179.315 176.870 -0.173 0.000 1.071 91 L CA 2.201 56.957 54.840 -0.140 0.000 0.745 91 L CB -0.408 41.531 42.059 -0.200 0.000 0.892 91 L HN 0.421 nan 8.230 nan 0.000 0.431 92 H N -1.224 117.827 119.070 -0.031 0.000 2.403 92 H HA -0.033 4.523 4.556 -0.001 0.000 0.298 92 H C 2.348 177.678 175.328 0.002 0.000 1.059 92 H CA 1.405 57.472 56.048 0.032 0.000 1.363 92 H CB 0.200 30.075 29.762 0.188 0.000 1.410 92 H HN 0.352 nan 8.280 nan 0.000 0.528 93 S N 0.335 116.092 115.700 0.096 0.000 2.303 93 S HA -0.079 4.391 4.470 -0.001 0.000 0.207 93 S C 1.868 176.351 174.600 -0.194 0.000 1.025 93 S CA 0.682 58.876 58.200 -0.010 0.000 0.953 93 S CB -0.202 62.995 63.200 -0.003 0.000 0.932 93 S HN 0.219 nan 8.310 nan 0.000 0.472 94 E N 1.297 121.391 120.200 -0.175 0.000 2.118 94 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 94 E C 1.966 178.302 176.600 -0.440 0.000 0.992 94 E CA 1.208 57.464 56.400 -0.240 0.000 0.804 94 E CB -0.053 29.576 29.700 -0.119 0.000 0.741 94 E HN 0.433 nan 8.360 nan 0.000 0.458 95 K N -0.631 119.559 120.400 -0.350 0.000 2.190 95 K HA 0.119 4.438 4.320 -0.001 0.000 0.202 95 K C 1.775 178.186 176.600 -0.315 0.000 1.045 95 K CA 0.312 56.422 56.287 -0.294 0.000 0.976 95 K CB 0.174 32.570 32.500 -0.174 0.000 0.849 95 K HN 0.088 nan 8.250 nan 0.000 0.468 96 L N -0.287 120.773 121.223 -0.271 0.000 2.416 96 L HA 0.096 4.435 4.340 -0.001 0.000 0.216 96 L C -0.223 176.630 176.870 -0.028 0.000 1.098 96 L CA 0.270 55.024 54.840 -0.143 0.000 0.840 96 L CB -0.287 41.672 42.059 -0.166 0.000 0.981 96 L HN 0.354 nan 8.230 nan 0.000 0.462 97 H N -1.126 117.933 119.070 -0.019 0.000 2.677 97 H HA -0.115 4.440 4.556 -0.001 0.000 0.321 97 H C -0.227 175.066 175.328 -0.057 0.000 1.171 97 H CA -0.298 55.743 56.048 -0.011 0.000 1.139 97 H CB -1.749 28.030 29.762 0.028 0.000 1.515 97 H HN -0.009 nan 8.280 nan 0.000 0.423 98 V N 1.330 121.144 119.914 -0.166 0.000 2.421 98 V HA -0.054 4.065 4.120 -0.001 0.000 0.271 98 V C 1.030 176.857 176.094 -0.445 0.000 1.031 98 V CA 0.196 62.136 62.300 -0.601 0.000 1.032 98 V CB 0.656 32.094 31.823 -0.641 0.000 1.009 98 V HN 0.497 nan 8.190 nan 0.000 0.477 99 D N 8.507 128.755 120.400 -0.254 0.000 2.586 99 D HA -0.006 4.633 4.640 -0.001 0.000 0.234 99 D C -0.989 175.068 176.300 -0.406 0.000 1.132 99 D CA -0.756 53.140 54.000 -0.174 0.000 0.860 99 D CB 1.093 41.890 40.800 -0.004 0.000 1.159 99 D HN 0.325 nan 8.370 nan 0.000 0.490 100 P HA -0.118 nan 4.420 nan 0.000 0.228 100 P C 0.418 177.576 177.300 -0.235 0.000 1.151 100 P CA 0.589 63.429 63.100 -0.435 0.000 0.770 100 P CB 0.332 31.988 31.700 -0.073 0.000 0.786 101 D N -0.153 120.165 120.400 -0.136 0.000 2.218 101 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 101 D C 1.730 177.990 176.300 -0.067 0.000 0.976 101 D CA 0.795 54.765 54.000 -0.049 0.000 0.853 101 D CB -0.522 40.275 40.800 -0.005 0.000 0.939 101 D HN 0.149 nan 8.370 nan 0.000 0.481 102 N N -0.020 118.580 118.700 -0.167 0.000 2.270 102 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 102 N C 1.573 177.058 175.510 -0.042 0.000 1.016 102 N CA 0.415 53.391 53.050 -0.124 0.000 0.870 102 N CB -0.264 38.107 38.487 -0.193 0.000 0.979 102 N HN 0.184 nan 8.380 nan 0.000 0.431 103 F N 1.891 121.821 119.950 -0.033 0.000 2.171 103 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 103 F C 2.220 178.008 175.800 -0.021 0.000 1.090 103 F CA 0.736 58.713 58.000 -0.039 0.000 1.293 103 F CB -0.385 38.578 39.000 -0.061 0.000 1.013 103 F HN -0.071 nan 8.300 nan 0.000 0.486 104 K N 0.274 120.767 120.400 0.155 0.000 2.103 104 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 104 K C 2.277 178.910 176.600 0.054 0.000 1.052 104 K CA 0.678 57.019 56.287 0.090 0.000 0.945 104 K CB -0.779 31.757 32.500 0.060 0.000 0.722 104 K HN 0.308 nan 8.250 nan 0.000 0.443 105 L N 0.610 121.823 121.223 -0.016 0.000 2.012 105 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 105 L C 2.571 179.494 176.870 0.089 0.000 1.073 105 L CA 0.888 55.657 54.840 -0.118 0.000 0.748 105 L CB -0.532 41.306 42.059 -0.369 0.000 0.891 105 L HN 0.089 nan 8.230 nan 0.000 0.431 106 L N -0.647 120.649 121.223 0.120 0.000 2.017 106 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 106 L C 2.694 179.650 176.870 0.143 0.000 1.073 106 L CA 1.545 56.480 54.840 0.160 0.000 0.745 106 L CB -0.250 41.919 42.059 0.183 0.000 0.894 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 S N -0.228 115.547 115.700 0.125 0.000 2.374 107 S HA -0.233 4.236 4.470 -0.001 0.000 0.227 107 S C 1.571 176.259 174.600 0.146 0.000 1.037 107 S CA 1.614 59.879 58.200 0.108 0.000 1.024 107 S CB -0.538 62.702 63.200 0.067 0.000 0.861 107 S HN 0.549 nan 8.310 nan 0.000 0.456 108 D N 0.544 121.034 120.400 0.150 0.000 2.144 108 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 108 D C 2.045 178.448 176.300 0.171 0.000 0.978 108 D CA 0.742 54.845 54.000 0.172 0.000 0.833 108 D CB -0.477 40.428 40.800 0.175 0.000 0.961 108 D HN 0.374 nan 8.370 nan 0.000 0.470 109 C N 0.310 119.716 119.300 0.176 0.000 2.446 109 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 109 C C 2.626 177.668 174.990 0.087 0.000 1.275 109 C CA -0.116 58.978 59.018 0.126 0.000 1.727 109 C CB -0.905 26.910 27.740 0.126 0.000 2.010 109 C HN 0.309 nan 8.230 nan 0.000 0.486 110 L N 1.314 122.607 121.223 0.116 0.000 2.012 110 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 110 L C 2.523 179.463 176.870 0.116 0.000 1.073 110 L CA 2.266 57.176 54.840 0.117 0.000 0.748 110 L CB -1.389 40.783 42.059 0.189 0.000 0.891 110 L HN 0.287 nan 8.230 nan 0.000 0.431 111 T N 0.014 114.698 114.554 0.218 0.000 2.665 111 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 111 T C 1.969 176.616 174.700 -0.089 0.000 1.035 111 T CA 2.205 64.421 62.100 0.193 0.000 1.151 111 T CB -0.366 68.705 68.868 0.338 0.000 0.862 111 T HN 0.355 nan 8.240 nan 0.000 0.438 112 I N 0.572 121.133 120.570 -0.014 0.000 2.252 112 I HA -0.124 4.045 4.170 -0.001 0.000 0.245 112 I C 2.443 178.479 176.117 -0.135 0.000 1.102 112 I CA 0.727 61.990 61.300 -0.062 0.000 1.385 112 I CB -0.391 37.613 38.000 0.006 0.000 1.064 112 I HN 0.081 nan 8.210 nan 0.000 0.414 113 V N 0.415 120.261 119.914 -0.114 0.000 2.332 113 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 113 V C 2.441 178.387 176.094 -0.246 0.000 1.055 113 V CA 1.612 63.827 62.300 -0.141 0.000 1.038 113 V CB -0.475 31.293 31.823 -0.091 0.000 0.651 113 V HN 0.243 nan 8.190 nan 0.000 0.450 114 V N 0.160 119.854 119.914 -0.366 0.000 2.295 114 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 114 V C 2.728 178.370 176.094 -0.755 0.000 1.049 114 V CA 1.944 63.885 62.300 -0.598 0.000 1.024 114 V CB -1.176 30.131 31.823 -0.861 0.000 0.648 114 V HN 0.560 nan 8.190 nan 0.000 0.447 115 A N 0.261 122.513 122.820 -0.947 0.000 1.884 115 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 115 A C 2.448 179.850 177.584 -0.303 0.000 1.197 115 A CA 2.713 54.316 52.037 -0.722 0.000 0.637 115 A CB -1.050 17.711 19.000 -0.399 0.000 0.827 115 A HN 0.622 nan 8.150 nan 0.000 0.450 116 A N -1.123 121.559 122.820 -0.229 0.000 1.908 116 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 116 A C 2.234 179.742 177.584 -0.127 0.000 1.181 116 A CA 2.000 53.957 52.037 -0.134 0.000 0.627 116 A CB -0.576 18.360 19.000 -0.106 0.000 0.818 116 A HN 0.725 nan 8.150 nan 0.000 0.445 117 Q N -0.595 119.104 119.800 -0.169 0.000 2.049 117 Q HA -0.029 4.310 4.340 -0.001 0.000 0.198 117 Q C 1.956 177.884 176.000 -0.120 0.000 0.971 117 Q CA 1.291 57.011 55.803 -0.138 0.000 0.833 117 Q CB -0.157 28.484 28.738 -0.162 0.000 0.896 117 Q HN 0.648 nan 8.270 nan 0.000 0.434 118 L N -0.419 120.710 121.223 -0.156 0.000 2.209 118 L HA 0.125 4.464 4.340 -0.001 0.000 0.207 118 L C 1.464 178.326 176.870 -0.014 0.000 1.094 118 L CA 0.553 55.344 54.840 -0.081 0.000 0.790 118 L CB -0.499 41.518 42.059 -0.071 0.000 0.932 118 L HN 0.591 nan 8.230 nan 0.000 0.447 119 G N 0.630 109.423 108.800 -0.012 0.000 2.509 119 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.259 119 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.259 119 G C 0.605 175.547 174.900 0.070 0.000 1.169 119 G CA 0.282 45.393 45.100 0.019 0.000 0.953 119 G HN 0.181 nan 8.290 nan 0.000 0.563 120 K N 1.007 121.437 120.400 0.050 0.000 2.362 120 K HA 0.173 4.493 4.320 -0.001 0.000 0.200 120 K C 2.850 179.487 176.600 0.061 0.000 1.046 120 K CA 1.267 57.587 56.287 0.054 0.000 0.952 120 K CB -0.265 32.255 32.500 0.032 0.000 0.753 120 K HN 0.679 nan 8.250 nan 0.000 0.466 121 A N 0.941 123.800 122.820 0.065 0.000 2.070 121 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 121 A C 0.977 178.621 177.584 0.100 0.000 1.159 121 A CA 0.685 52.761 52.037 0.066 0.000 0.656 121 A CB -0.357 18.672 19.000 0.049 0.000 0.800 121 A HN 0.275 nan 8.150 nan 0.000 0.453 122 F N 2.432 122.362 119.950 -0.033 0.000 2.626 122 F HA 0.301 4.828 4.527 -0.001 0.000 0.353 122 F C 1.047 176.848 175.800 0.001 0.000 1.230 122 F CA -0.691 57.284 58.000 -0.041 0.000 1.298 122 F CB -0.413 38.538 39.000 -0.082 0.000 1.670 122 F HN 0.190 nan 8.300 nan 0.000 0.633 123 S N 0.893 116.510 115.700 -0.137 0.000 2.634 123 S HA 0.386 4.856 4.470 -0.001 0.000 0.261 123 S C 1.678 176.164 174.600 -0.190 0.000 1.271 123 S CA -0.306 57.837 58.200 -0.095 0.000 0.985 123 S CB 1.024 64.203 63.200 -0.034 0.000 0.968 123 S HN 0.549 nan 8.310 nan 0.000 0.568 124 G N 0.319 109.063 108.800 -0.093 0.000 2.505 124 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 124 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 124 G C 1.194 176.055 174.900 -0.065 0.000 1.145 124 G CA 0.983 46.038 45.100 -0.075 0.000 0.761 124 G HN 0.856 nan 8.290 nan 0.000 0.571 125 E N -0.116 120.068 120.200 -0.027 0.000 2.106 125 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 125 E C 2.730 179.428 176.600 0.162 0.000 0.984 125 E CA 0.808 57.245 56.400 0.061 0.000 0.806 125 E CB -0.111 29.586 29.700 -0.004 0.000 0.750 125 E HN 0.356 nan 8.360 nan 0.000 0.458 126 V N 1.553 121.481 119.914 0.023 0.000 2.427 126 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 126 V C 2.516 178.430 176.094 -0.300 0.000 1.051 126 V CA 1.840 64.079 62.300 -0.101 0.000 1.048 126 V CB -0.434 31.267 31.823 -0.205 0.000 0.666 126 V HN 0.277 nan 8.190 nan 0.000 0.456 127 Q N 0.077 119.542 119.800 -0.558 0.000 2.167 127 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 127 Q C 2.213 178.217 176.000 0.006 0.000 0.970 127 Q CA 1.683 57.196 55.803 -0.483 0.000 0.855 127 Q CB -0.211 28.255 28.738 -0.453 0.000 0.911 127 Q HN 0.619 nan 8.270 nan 0.000 0.438 128 A N 0.847 123.688 122.820 0.034 0.000 1.902 128 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 128 A C 2.266 179.965 177.584 0.192 0.000 1.181 128 A CA 1.723 53.832 52.037 0.120 0.000 0.623 128 A CB -0.915 18.154 19.000 0.115 0.000 0.818 128 A HN 0.557 nan 8.150 nan 0.000 0.443 129 A N -1.618 121.331 122.820 0.214 0.000 1.897 129 A HA 0.040 4.359 4.320 -0.001 0.000 0.215 129 A C 2.078 179.858 177.584 0.326 0.000 1.181 129 A CA 1.286 53.478 52.037 0.258 0.000 0.620 129 A CB -0.684 18.395 19.000 0.130 0.000 0.821 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 F N 0.363 120.402 119.950 0.149 0.000 2.095 130 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 130 F C 2.579 178.571 175.800 0.320 0.000 1.104 130 F CA 2.163 60.317 58.000 0.256 0.000 1.232 130 F CB -0.023 39.157 39.000 0.301 0.000 0.987 130 F HN 0.327 nan 8.300 nan 0.000 0.475 131 Q N 1.073 121.057 119.800 0.306 0.000 2.124 131 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 131 Q C 2.139 178.220 176.000 0.134 0.000 0.977 131 Q CA 1.992 57.902 55.803 0.178 0.000 0.850 131 Q CB -0.348 28.503 28.738 0.187 0.000 0.901 131 Q HN 0.439 nan 8.270 nan 0.000 0.429 132 K N -1.010 119.510 120.400 0.200 0.000 2.057 132 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 132 K C 1.896 178.647 176.600 0.253 0.000 1.050 132 K CA 1.255 57.652 56.287 0.184 0.000 0.935 132 K CB -0.380 32.264 32.500 0.241 0.000 0.715 132 K HN 0.297 nan 8.250 nan 0.000 0.439 133 F N 1.815 121.908 119.950 0.239 0.000 2.069 133 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 133 F C 1.649 177.441 175.800 -0.013 0.000 1.113 133 F CA 1.484 59.609 58.000 0.209 0.000 1.214 133 F CB -0.328 38.678 39.000 0.010 0.000 0.978 133 F HN -0.040 nan 8.300 nan 0.000 0.474 134 L N -0.439 120.667 121.223 -0.196 0.000 2.131 134 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 134 L C 2.492 179.223 176.870 -0.232 0.000 1.092 134 L CA 1.372 56.020 54.840 -0.319 0.000 0.759 134 L CB -0.947 40.982 42.059 -0.217 0.000 0.903 134 L HN 0.132 nan 8.230 nan 0.000 0.435 135 S N -0.509 115.120 115.700 -0.118 0.000 2.368 135 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 135 S C 2.061 176.578 174.600 -0.139 0.000 1.030 135 S CA 1.184 59.331 58.200 -0.087 0.000 0.999 135 S CB -0.241 62.937 63.200 -0.037 0.000 0.844 135 S HN 0.166 nan 8.310 nan 0.000 0.459 136 V N 1.600 121.413 119.914 -0.169 0.000 2.295 136 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 136 V C 2.347 178.248 176.094 -0.321 0.000 1.049 136 V CA 1.432 63.612 62.300 -0.201 0.000 1.024 136 V CB -0.810 30.949 31.823 -0.108 0.000 0.648 136 V HN 0.321 nan 8.190 nan 0.000 0.447 137 V N -0.278 119.338 119.914 -0.496 0.000 2.231 137 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 137 V C 2.413 178.279 176.094 -0.380 0.000 1.054 137 V CA 2.282 64.233 62.300 -0.583 0.000 1.015 137 V CB -0.522 30.887 31.823 -0.691 0.000 0.638 137 V HN 0.405 nan 8.190 nan 0.000 0.444 138 V N -0.540 119.196 119.914 -0.297 0.000 2.515 138 V HA -0.218 3.902 4.120 -0.001 0.000 0.250 138 V C 2.650 178.650 176.094 -0.155 0.000 1.058 138 V CA 2.169 64.320 62.300 -0.248 0.000 1.064 138 V CB -0.351 31.426 31.823 -0.078 0.000 0.675 138 V HN 0.626 nan 8.190 nan 0.000 0.461 139 S N 0.168 115.794 115.700 -0.123 0.000 2.355 139 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 139 S C 2.090 176.643 174.600 -0.078 0.000 1.031 139 S CA 1.509 59.670 58.200 -0.065 0.000 0.993 139 S CB -0.269 62.892 63.200 -0.065 0.000 0.859 139 S HN 0.601 nan 8.310 nan 0.000 0.453 140 A N 0.583 123.321 122.820 -0.138 0.000 2.067 140 A HA 0.209 4.529 4.320 -0.001 0.000 0.219 140 A C 2.078 179.639 177.584 -0.038 0.000 1.158 140 A CA 0.813 52.787 52.037 -0.104 0.000 0.661 140 A CB -0.477 18.399 19.000 -0.206 0.000 0.801 140 A HN 0.576 nan 8.150 nan 0.000 0.452 141 L N -0.982 120.166 121.223 -0.125 0.000 2.270 141 L HA 0.124 4.464 4.340 -0.001 0.000 0.210 141 L C 1.816 178.620 176.870 -0.110 0.000 1.104 141 L CA 0.156 54.851 54.840 -0.242 0.000 0.804 141 L CB -0.254 41.309 42.059 -0.826 0.000 0.937 141 L HN 0.457 nan 8.230 nan 0.000 0.450 142 G N -0.465 108.334 108.800 -0.002 0.000 2.621 142 G HA2 0.065 4.025 3.960 -0.001 0.000 0.271 142 G HA3 0.065 4.025 3.960 -0.001 0.000 0.271 142 G C -0.388 174.522 174.900 0.017 0.000 1.236 142 G CA -0.492 44.704 45.100 0.160 0.000 0.958 142 G HN -0.034 nan 8.290 nan 0.000 0.512 143 K N 0.254 120.624 120.400 -0.050 0.000 2.484 143 K HA 0.012 4.332 4.320 -0.001 0.000 0.280 143 K C -0.236 176.128 176.600 -0.393 0.000 1.013 143 K CA 0.258 56.384 56.287 -0.268 0.000 1.029 143 K CB 0.260 32.509 32.500 -0.419 0.000 0.902 143 K HN 0.259 nan 8.250 nan 0.000 0.481 144 Q N 3.546 123.130 119.800 -0.361 0.000 2.331 144 Q HA 0.086 4.426 4.340 -0.001 0.000 0.257 144 Q C -0.338 175.428 176.000 -0.390 0.000 0.957 144 Q CA 0.035 55.675 55.803 -0.270 0.000 0.923 144 Q CB 0.909 29.578 28.738 -0.116 0.000 1.212 144 Q HN 0.617 nan 8.270 nan 0.000 0.443 145 Y N 0.353 120.485 120.300 -0.280 0.000 2.481 145 Y HA 0.127 4.677 4.550 -0.001 0.000 0.258 145 Y C 0.466 176.131 175.900 -0.392 0.000 1.103 145 Y CA 0.262 58.094 58.100 -0.446 0.000 1.287 145 Y CB 0.661 38.659 38.460 -0.770 0.000 1.108 145 Y HN 0.617 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.150 119.070 0.133 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.098 56.048 0.084 0.000 1.023 146 H CB 0.000 29.808 29.762 0.076 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496