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 1lqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.178 122.405 121.223 0.006 0.000 2.464 2 L HA 0.211 4.553 4.340 0.003 0.000 0.264 2 L C 1.513 178.390 176.870 0.011 0.000 1.199 2 L CA 0.515 55.359 54.840 0.007 0.000 0.818 2 L CB 0.566 42.626 42.059 0.002 0.000 1.102 2 L HN 0.400 nan 8.230 nan 0.000 0.473 3 T N -2.767 111.796 114.554 0.015 0.000 2.985 3 T HA 0.499 4.851 4.350 0.003 0.000 0.254 3 T C 0.525 175.239 174.700 0.023 0.000 1.021 3 T CA 0.191 62.303 62.100 0.020 0.000 0.957 3 T CB 0.763 69.645 68.868 0.024 0.000 1.047 3 T HN 0.930 nan 8.240 nan 0.000 0.511 4 G N 0.985 109.798 108.800 0.021 0.000 2.352 4 G HA2 0.359 4.321 3.960 0.003 0.000 0.283 4 G HA3 0.359 4.321 3.960 0.003 0.000 0.283 4 G C -2.182 172.731 174.900 0.021 0.000 1.308 4 G CA -0.664 44.452 45.100 0.026 0.000 0.892 4 G HN 0.482 nan 8.290 nan 0.000 0.504 5 L N 1.369 122.610 121.223 0.030 0.000 2.290 5 L HA 0.548 4.890 4.340 0.003 0.000 0.284 5 L C 1.284 178.183 176.870 0.048 0.000 1.078 5 L CA -0.353 54.497 54.840 0.017 0.000 0.815 5 L CB 1.142 43.217 42.059 0.027 0.000 1.162 5 L HN 0.721 nan 8.230 nan 0.000 0.435 6 N N 2.653 121.365 118.700 0.020 0.000 2.349 6 N HA 0.014 4.756 4.740 0.003 0.000 0.180 6 N C -0.502 175.129 175.510 0.201 0.000 1.024 6 N CA 0.562 53.684 53.050 0.120 0.000 0.869 6 N CB 0.336 38.883 38.487 0.099 0.000 1.022 6 N HN 0.834 nan 8.380 nan 0.000 0.433 7 H N -1.228 117.788 119.070 -0.090 0.000 3.042 7 H HA 0.330 4.888 4.556 0.004 0.000 0.346 7 H C -1.808 173.366 175.328 -0.257 0.000 1.294 7 H CA -0.858 55.032 56.048 -0.263 0.000 1.141 7 H CB 0.927 30.144 29.762 -0.907 0.000 1.872 7 H HN -0.014 nan 8.280 nan 0.000 0.541 8 L N 1.706 122.846 121.223 -0.138 0.000 2.305 8 L HA 0.489 4.831 4.340 0.003 0.000 0.284 8 L C -0.775 175.957 176.870 -0.231 0.000 1.013 8 L CA 0.125 54.838 54.840 -0.212 0.000 0.819 8 L CB 1.785 43.741 42.059 -0.171 0.000 1.227 8 L HN 0.781 nan 8.230 nan 0.000 0.417 9 T N 6.538 120.945 114.554 -0.245 0.000 2.792 9 T HA 0.630 4.982 4.350 0.003 0.000 0.280 9 T C -0.471 174.045 174.700 -0.307 0.000 0.990 9 T CA -0.295 61.674 62.100 -0.219 0.000 0.960 9 T CB 0.844 69.643 68.868 -0.114 0.000 0.939 9 T HN 0.459 nan 8.240 nan 0.000 0.439 10 L N 2.383 123.395 121.223 -0.351 0.000 2.346 10 L HA 0.739 5.081 4.340 0.003 0.000 0.276 10 L C 0.483 177.182 176.870 -0.284 0.000 1.006 10 L CA -1.362 53.221 54.840 -0.429 0.000 0.817 10 L CB 1.558 43.231 42.059 -0.642 0.000 1.272 10 L HN 0.652 nan 8.230 nan 0.000 0.421 11 A N 2.987 125.642 122.820 -0.276 0.000 2.440 11 A HA 0.566 4.888 4.320 0.003 0.000 0.251 11 A C -0.202 177.207 177.584 -0.291 0.000 1.089 11 A CA -0.299 51.469 52.037 -0.447 0.000 0.779 11 A CB 0.446 18.878 19.000 -0.946 0.000 1.022 11 A HN 0.613 nan 8.150 nan 0.000 0.492 12 V N -0.319 119.496 119.914 -0.165 0.000 2.709 12 V HA 0.762 4.884 4.120 0.003 0.000 0.308 12 V C 0.548 176.684 176.094 0.071 0.000 1.062 12 V CA -0.084 62.242 62.300 0.045 0.000 0.901 12 V CB 1.039 32.877 31.823 0.025 0.000 1.003 12 V HN 1.317 nan 8.190 nan 0.000 0.425 13 A N 2.436 125.356 122.820 0.167 0.000 1.930 13 A HA 0.130 4.452 4.320 0.003 0.000 0.215 13 A C 1.025 178.635 177.584 0.042 0.000 1.176 13 A CA 1.561 53.665 52.037 0.112 0.000 0.632 13 A CB -0.249 18.814 19.000 0.106 0.000 0.819 13 A HN 0.976 nan 8.150 nan 0.000 0.445 14 D N -0.226 120.195 120.400 0.036 0.000 2.464 14 D HA 0.308 4.950 4.640 0.003 0.000 0.243 14 D C 0.665 176.971 176.300 0.009 0.000 1.104 14 D CA -0.514 53.496 54.000 0.017 0.000 0.883 14 D CB 1.020 41.834 40.800 0.023 0.000 1.050 14 D HN 0.011 nan 8.370 nan 0.000 0.524 15 L N 6.300 127.509 121.223 -0.024 0.000 2.012 15 L HA 0.036 4.378 4.340 0.003 0.000 0.210 15 L C -1.024 175.836 176.870 -0.016 0.000 1.073 15 L CA 1.967 56.777 54.840 -0.050 0.000 0.748 15 L CB -1.097 40.890 42.059 -0.119 0.000 0.891 15 L HN 0.305 nan 8.230 nan 0.000 0.431 16 P HA -0.208 nan 4.420 nan 0.000 0.215 16 P C 1.575 178.907 177.300 0.053 0.000 1.157 16 P CA 2.256 65.367 63.100 0.018 0.000 0.874 16 P CB -0.242 31.468 31.700 0.017 0.000 0.790 17 A N -0.791 122.065 122.820 0.059 0.000 1.877 17 A HA -0.172 4.150 4.320 0.003 0.000 0.216 17 A C 2.370 180.038 177.584 0.139 0.000 1.186 17 A CA 2.265 54.357 52.037 0.091 0.000 0.620 17 A CB -1.508 17.534 19.000 0.069 0.000 0.822 17 A HN 0.145 nan 8.150 nan 0.000 0.443 18 S N -0.160 115.617 115.700 0.128 0.000 2.383 18 S HA -0.068 4.404 4.470 0.003 0.000 0.227 18 S C 1.806 176.597 174.600 0.319 0.000 1.026 18 S CA 1.291 59.627 58.200 0.227 0.000 0.981 18 S CB -0.477 62.831 63.200 0.180 0.000 0.818 18 S HN 0.530 nan 8.310 nan 0.000 0.472 19 I N 1.863 122.538 120.570 0.174 0.000 2.127 19 I HA -0.257 3.915 4.170 0.003 0.000 0.241 19 I C 2.787 179.009 176.117 0.175 0.000 1.075 19 I CA 1.264 62.654 61.300 0.151 0.000 1.334 19 I CB -0.620 37.420 38.000 0.067 0.000 1.040 19 I HN 0.279 nan 8.210 nan 0.000 0.405 20 A N 0.579 123.487 122.820 0.148 0.000 1.908 20 A HA -0.279 4.043 4.320 0.003 0.000 0.218 20 A C 2.257 179.919 177.584 0.130 0.000 1.181 20 A CA 1.639 53.749 52.037 0.122 0.000 0.627 20 A CB -1.051 18.015 19.000 0.110 0.000 0.818 20 A HN 0.464 nan 8.150 nan 0.000 0.445 21 F N -0.889 119.071 119.950 0.018 0.000 2.075 21 F HA -0.204 4.325 4.527 0.003 0.000 0.297 21 F C 2.187 177.899 175.800 -0.147 0.000 1.113 21 F CA 2.053 60.005 58.000 -0.080 0.000 1.218 21 F CB -0.363 38.564 39.000 -0.123 0.000 0.984 21 F HN 0.303 nan 8.300 nan 0.000 0.472 22 Y N -0.153 120.287 120.300 0.233 0.000 2.200 22 Y HA -0.134 4.418 4.550 0.003 0.000 0.290 22 Y C 2.759 178.717 175.900 0.096 0.000 1.137 22 Y CA 1.768 59.889 58.100 0.035 0.000 1.163 22 Y CB -0.540 37.775 38.460 -0.242 0.000 0.988 22 Y HN -0.016 nan 8.280 nan 0.000 0.518 23 R N 0.335 120.963 120.500 0.213 0.000 2.055 23 R HA -0.130 4.212 4.340 0.003 0.000 0.228 23 R C 1.363 177.716 176.300 0.090 0.000 1.143 23 R CA 1.990 58.197 56.100 0.179 0.000 0.945 23 R CB -0.163 30.218 30.300 0.136 0.000 0.841 23 R HN 0.238 nan 8.270 nan 0.000 0.429 24 D N 0.299 120.710 120.400 0.019 0.000 2.183 24 D HA -0.099 4.543 4.640 0.003 0.000 0.205 24 D C 1.769 177.992 176.300 -0.129 0.000 0.962 24 D CA 0.626 54.599 54.000 -0.044 0.000 0.849 24 D CB 0.002 40.772 40.800 -0.050 0.000 0.978 24 D HN 0.171 nan 8.370 nan 0.000 0.488 25 L N -0.225 120.858 121.223 -0.233 0.000 2.202 25 L HA 0.079 4.421 4.340 0.003 0.000 0.205 25 L C 1.584 178.301 176.870 -0.255 0.000 1.083 25 L CA 1.036 55.641 54.840 -0.393 0.000 0.790 25 L CB 0.061 41.693 42.059 -0.712 0.000 0.942 25 L HN -0.107 nan 8.230 nan 0.000 0.452 26 L N -0.591 120.557 121.223 -0.124 0.000 2.590 26 L HA 0.448 4.790 4.340 0.003 0.000 0.227 26 L C 1.406 178.385 176.870 0.181 0.000 1.099 26 L CA 0.775 55.697 54.840 0.135 0.000 0.872 26 L CB -0.257 41.963 42.059 0.269 0.000 1.088 26 L HN 0.323 nan 8.230 nan 0.000 0.479 27 G N -0.942 107.943 108.800 0.142 0.000 2.137 27 G HA2 -0.304 3.658 3.960 0.003 0.000 0.237 27 G HA3 -0.304 3.658 3.960 0.003 0.000 0.237 27 G C 0.205 175.169 174.900 0.107 0.000 1.002 27 G CA -0.289 44.867 45.100 0.093 0.000 0.702 27 G HN 0.092 nan 8.290 nan 0.000 0.515 28 F N 0.210 120.182 119.950 0.037 0.000 2.410 28 F HA 0.512 5.041 4.527 0.004 0.000 0.334 28 F C 1.271 177.105 175.800 0.057 0.000 1.134 28 F CA -0.401 57.631 58.000 0.053 0.000 1.227 28 F CB 0.706 39.770 39.000 0.105 0.000 1.194 28 F HN 0.139 nan 8.300 nan 0.000 0.571 29 R N 2.909 123.537 120.500 0.214 0.000 2.254 29 R HA 0.401 4.743 4.340 0.003 0.000 0.318 29 R C -1.154 175.257 176.300 0.184 0.000 1.031 29 R CA -0.951 55.240 56.100 0.152 0.000 0.905 29 R CB 0.626 30.978 30.300 0.086 0.000 1.050 29 R HN 0.599 nan 8.270 nan 0.000 0.456 30 L N 4.931 126.244 121.223 0.150 0.000 2.325 30 L HA 0.145 4.487 4.340 0.003 0.000 0.284 30 L C 0.509 177.456 176.870 0.128 0.000 1.089 30 L CA 0.601 55.527 54.840 0.144 0.000 0.836 30 L CB 1.027 43.153 42.059 0.112 0.000 1.184 30 L HN 0.744 nan 8.230 nan 0.000 0.444 31 E N 4.332 124.627 120.200 0.158 0.000 2.216 31 E HA 0.349 4.701 4.350 0.003 0.000 0.192 31 E C 0.063 176.757 176.600 0.156 0.000 0.973 31 E CA 0.830 57.312 56.400 0.136 0.000 0.851 31 E CB 0.421 30.194 29.700 0.122 0.000 0.804 31 E HN 0.701 nan 8.360 nan 0.000 0.477 32 A N 0.387 123.329 122.820 0.203 0.000 2.597 32 A HA 0.667 4.989 4.320 0.003 0.000 0.292 32 A C -1.181 176.501 177.584 0.164 0.000 1.057 32 A CA -0.672 51.477 52.037 0.186 0.000 0.674 32 A CB 1.657 20.795 19.000 0.229 0.000 1.278 32 A HN 0.024 nan 8.150 nan 0.000 0.416 33 R N 0.233 120.829 120.500 0.160 0.000 2.651 33 R HA 0.681 5.023 4.340 0.003 0.000 0.278 33 R C -1.558 174.876 176.300 0.222 0.000 1.010 33 R CA -0.440 55.706 56.100 0.076 0.000 0.896 33 R CB 1.504 31.818 30.300 0.024 0.000 1.211 33 R HN 1.229 nan 8.270 nan 0.000 0.456 34 W N 2.897 124.131 121.300 -0.110 0.000 3.018 34 W HA 0.364 5.025 4.660 0.002 0.000 0.382 34 W C 0.173 176.654 176.519 -0.064 0.000 1.161 34 W CA -0.326 56.969 57.345 -0.084 0.000 1.144 34 W CB 0.160 29.559 29.460 -0.101 0.000 1.499 34 W HN 0.580 nan 8.180 nan 0.000 0.596 35 D N -0.447 120.012 120.400 0.098 0.000 2.264 35 D HA -0.174 4.468 4.640 0.003 0.000 0.208 35 D C 1.131 177.321 176.300 -0.184 0.000 0.966 35 D CA 1.346 55.331 54.000 -0.026 0.000 0.864 35 D CB -0.186 40.649 40.800 0.058 0.000 0.933 35 D HN 0.355 nan 8.370 nan 0.000 0.499 36 Q N -0.129 119.425 119.800 -0.411 0.000 2.135 36 Q HA 0.501 4.843 4.340 0.003 0.000 0.222 36 Q C 0.490 175.973 176.000 -0.862 0.000 0.808 36 Q CA 0.074 55.626 55.803 -0.419 0.000 1.049 36 Q CB 1.611 30.326 28.738 -0.039 0.000 1.168 36 Q HN 0.377 nan 8.270 nan 0.000 0.483 37 G N -0.390 107.489 108.800 -1.535 0.000 2.317 37 G HA2 0.632 4.594 3.960 0.003 0.000 0.293 37 G HA3 0.632 4.594 3.960 0.003 0.000 0.293 37 G C -1.890 172.059 174.900 -1.584 0.000 1.287 37 G CA -0.034 44.129 45.100 -1.563 0.000 0.850 37 G HN 0.192 nan 8.290 nan 0.000 0.515 38 A N -1.095 121.127 122.820 -0.996 0.000 2.604 38 A HA 0.812 5.134 4.320 0.003 0.000 0.295 38 A C -1.947 175.620 177.584 -0.029 0.000 1.067 38 A CA -0.629 51.166 52.037 -0.403 0.000 0.683 38 A CB 1.016 19.893 19.000 -0.205 0.000 1.281 38 A HN 1.080 nan 8.150 nan 0.000 0.407 39 Y N 0.759 121.213 120.300 0.257 0.000 2.328 39 Y HA 0.598 5.151 4.550 0.005 0.000 0.336 39 Y C -0.517 175.524 175.900 0.235 0.000 0.960 39 Y CA -0.802 57.507 58.100 0.348 0.000 1.134 39 Y CB 1.792 40.510 38.460 0.431 0.000 1.166 39 Y HN 0.544 nan 8.280 nan 0.000 0.464 40 L N 2.833 124.298 121.223 0.405 0.000 2.323 40 L HA 0.564 4.906 4.340 0.003 0.000 0.265 40 L C -0.603 176.521 176.870 0.423 0.000 1.012 40 L CA -0.770 54.272 54.840 0.337 0.000 0.820 40 L CB 2.281 44.481 42.059 0.235 0.000 1.334 40 L HN 0.567 nan 8.230 nan 0.000 0.427 41 E N 1.449 121.860 120.200 0.351 0.000 2.272 41 E HA 0.656 5.008 4.350 0.003 0.000 0.269 41 E C -1.872 174.782 176.600 0.092 0.000 0.877 41 E CA -0.769 55.778 56.400 0.246 0.000 0.755 41 E CB 2.384 32.145 29.700 0.101 0.000 1.192 41 E HN 0.476 nan 8.360 nan 0.000 0.422 42 L N 5.106 126.287 121.223 -0.071 0.000 2.504 42 L HA 0.541 4.883 4.340 0.003 0.000 0.265 42 L C 0.215 176.984 176.870 -0.168 0.000 0.975 42 L CA 0.705 55.331 54.840 -0.358 0.000 0.864 42 L CB 1.146 42.539 42.059 -1.109 0.000 1.212 42 L HN 0.817 nan 8.230 nan 0.000 0.416 43 G N 3.368 112.106 108.800 -0.103 0.000 2.596 43 G HA2 -0.400 3.562 3.960 0.003 0.000 0.304 43 G HA3 -0.400 3.562 3.960 0.003 0.000 0.304 43 G C 0.716 175.616 174.900 -0.001 0.000 1.189 43 G CA 0.743 45.818 45.100 -0.042 0.000 0.986 43 G HN 1.432 nan 8.290 nan 0.000 0.548 44 S N -0.265 115.454 115.700 0.031 0.000 2.556 44 S HA 0.501 4.973 4.470 0.003 0.000 0.216 44 S C 0.881 175.551 174.600 0.117 0.000 0.970 44 S CA 0.930 59.166 58.200 0.060 0.000 0.912 44 S CB 0.423 63.658 63.200 0.058 0.000 0.790 44 S HN 1.408 nan 8.310 nan 0.000 0.504 45 L N 3.057 124.359 121.223 0.132 0.000 2.418 45 L HA 0.437 4.779 4.340 0.003 0.000 0.274 45 L C -0.521 176.543 176.870 0.323 0.000 1.135 45 L CA -0.530 54.444 54.840 0.225 0.000 0.870 45 L CB -0.004 42.205 42.059 0.250 0.000 1.154 45 L HN 0.508 nan 8.230 nan 0.000 0.462 46 W N 7.912 129.285 121.300 0.122 0.000 2.308 46 W HA 0.440 5.102 4.660 0.002 0.000 0.311 46 W C -1.596 175.003 176.519 0.133 0.000 1.088 46 W CA -1.465 55.941 57.345 0.102 0.000 1.309 46 W CB 0.885 30.367 29.460 0.038 0.000 1.229 46 W HN 0.517 nan 8.180 nan 0.000 0.427 47 L N 7.742 129.216 121.223 0.420 0.000 2.295 47 L HA 0.568 4.910 4.340 0.003 0.000 0.285 47 L C -0.974 175.923 176.870 0.046 0.000 1.035 47 L CA -0.168 54.731 54.840 0.098 0.000 0.806 47 L CB 1.141 43.189 42.059 -0.019 0.000 1.214 47 L HN 0.403 nan 8.230 nan 0.000 0.426 48 C N 5.591 124.813 119.300 -0.130 0.000 2.379 48 C HA 0.600 5.062 4.460 0.003 0.000 0.323 48 C C -0.198 174.708 174.990 -0.140 0.000 1.262 48 C CA -1.032 57.978 59.018 -0.014 0.000 1.581 48 C CB 0.863 28.556 27.740 -0.078 0.000 2.221 48 C HN 0.700 nan 8.230 nan 0.000 0.497 49 L N 2.781 123.915 121.223 -0.149 0.000 2.296 49 L HA 0.540 4.882 4.340 0.003 0.000 0.286 49 L C 0.214 176.935 176.870 -0.248 0.000 1.023 49 L CA 0.141 54.844 54.840 -0.229 0.000 0.812 49 L CB 1.459 43.378 42.059 -0.234 0.000 1.223 49 L HN 0.654 nan 8.230 nan 0.000 0.421 50 S N 3.720 119.294 115.700 -0.209 0.000 2.498 50 S HA 0.339 4.811 4.470 0.003 0.000 0.324 50 S C -0.218 174.269 174.600 -0.189 0.000 1.071 50 S CA -0.744 57.344 58.200 -0.187 0.000 1.113 50 S CB 0.657 63.787 63.200 -0.117 0.000 0.976 50 S HN 0.609 nan 8.310 nan 0.000 0.462 51 R N 3.524 123.900 120.500 -0.205 0.000 2.449 51 R HA 0.138 4.480 4.340 0.003 0.000 0.296 51 R C -0.660 175.585 176.300 -0.091 0.000 1.047 51 R CA 0.510 56.522 56.100 -0.146 0.000 1.018 51 R CB 0.243 30.444 30.300 -0.165 0.000 0.962 51 R HN 0.654 nan 8.270 nan 0.000 0.428 52 E N 5.940 126.107 120.200 -0.056 0.000 2.621 52 E HA 0.146 4.498 4.350 0.003 0.000 0.263 52 E C -2.108 174.520 176.600 0.048 0.000 1.033 52 E CA -1.787 54.606 56.400 -0.011 0.000 0.778 52 E CB 2.003 31.684 29.700 -0.032 0.000 1.426 52 E HN 0.533 nan 8.360 nan 0.000 0.394 53 P HA -0.209 nan 4.420 nan 0.000 0.217 53 P C 0.944 178.273 177.300 0.049 0.000 1.148 53 P CA 1.218 64.336 63.100 0.031 0.000 0.828 53 P CB 0.338 32.046 31.700 0.013 0.000 0.783 54 Q N -2.466 117.369 119.800 0.059 0.000 2.280 54 Q HA 0.052 4.394 4.340 0.003 0.000 0.201 54 Q C 0.105 176.147 176.000 0.071 0.000 0.890 54 Q CA -0.370 55.461 55.803 0.047 0.000 0.947 54 Q CB -0.457 28.299 28.738 0.030 0.000 1.081 54 Q HN 0.360 nan 8.270 nan 0.000 0.502 55 Y N 0.683 120.967 120.300 -0.027 0.000 2.620 55 Y HA 0.232 4.784 4.550 0.002 0.000 0.330 55 Y C 1.206 177.076 175.900 -0.050 0.000 1.186 55 Y CA 0.552 58.632 58.100 -0.034 0.000 1.467 55 Y CB 0.746 39.189 38.460 -0.027 0.000 1.262 55 Y HN 0.049 nan 8.280 nan 0.000 0.550 56 G N 3.470 111.895 108.800 -0.624 0.000 3.690 56 G HA2 0.451 4.413 3.960 0.003 0.000 0.283 56 G HA3 0.451 4.413 3.960 0.003 0.000 0.283 56 G C 0.353 174.802 174.900 -0.751 0.000 1.057 56 G CA 0.077 44.853 45.100 -0.539 0.000 0.821 56 G HN 1.339 nan 8.290 nan 0.000 0.526 57 G N 0.550 108.447 108.800 -1.505 0.000 2.758 57 G HA2 -0.024 3.938 3.960 0.003 0.000 0.686 57 G HA3 -0.024 3.938 3.960 0.003 0.000 0.686 57 G C -2.419 172.143 174.900 -0.564 0.000 1.389 57 G CA -0.553 43.977 45.100 -0.951 0.000 0.845 57 G HN 0.301 nan 8.290 nan 0.000 0.572 58 P HA 0.546 nan 4.420 nan 0.000 0.273 58 P C 0.557 177.775 177.300 -0.136 0.000 1.250 58 P CA 0.425 63.461 63.100 -0.107 0.000 0.793 58 P CB 0.457 32.124 31.700 -0.055 0.000 1.011 59 A N 0.604 123.373 122.820 -0.084 0.000 2.280 59 A HA 0.525 4.847 4.320 0.003 0.000 0.268 59 A C 0.274 177.800 177.584 -0.096 0.000 1.111 59 A CA -0.142 51.844 52.037 -0.084 0.000 0.814 59 A CB -0.556 18.413 19.000 -0.052 0.000 1.093 59 A HN 0.566 nan 8.150 nan 0.000 0.498 60 A N 0.867 123.639 122.820 -0.080 0.000 2.376 60 A HA 0.545 4.867 4.320 0.003 0.000 0.298 60 A C -0.267 177.287 177.584 -0.051 0.000 1.271 60 A CA 0.214 52.204 52.037 -0.079 0.000 0.926 60 A CB -0.790 18.179 19.000 -0.052 0.000 1.141 60 A HN 0.936 nan 8.150 nan 0.000 0.539 61 D N -0.119 120.241 120.400 -0.068 0.000 2.838 61 D HA 0.177 4.819 4.640 0.003 0.000 0.334 61 D C -0.166 176.134 176.300 -0.001 0.000 1.315 61 D CA -0.508 53.489 54.000 -0.004 0.000 0.917 61 D CB 0.209 41.010 40.800 0.001 0.000 1.435 61 D HN 0.135 nan 8.370 nan 0.000 0.517 62 Y N -0.072 120.202 120.300 -0.042 0.000 2.466 62 Y HA 0.265 4.817 4.550 0.004 0.000 0.272 62 Y C 0.157 176.083 175.900 0.043 0.000 1.169 62 Y CA 0.125 58.244 58.100 0.032 0.000 1.285 62 Y CB 0.200 38.714 38.460 0.091 0.000 1.078 62 Y HN 0.304 nan 8.280 nan 0.000 0.523 63 T N 4.202 118.708 114.554 -0.081 0.000 2.867 63 T HA 0.087 4.439 4.350 0.003 0.000 0.297 63 T C -0.516 173.914 174.700 -0.450 0.000 0.989 63 T CA 0.429 62.403 62.100 -0.210 0.000 1.159 63 T CB -0.287 68.493 68.868 -0.145 0.000 0.928 63 T HN 0.465 nan 8.240 nan 0.000 0.538 64 H N 1.061 119.726 119.070 -0.675 0.000 2.981 64 H HA 0.332 4.890 4.556 0.003 0.000 0.327 64 H C -2.028 172.809 175.328 -0.819 0.000 1.342 64 H CA -1.172 54.340 56.048 -0.893 0.000 1.123 64 H CB 0.783 30.254 29.762 -0.484 0.000 1.851 64 H HN 0.590 nan 8.280 nan 0.000 0.531 65 Y N 0.296 120.595 120.300 -0.002 0.000 2.326 65 Y HA 0.630 5.182 4.550 0.003 0.000 0.329 65 Y C -0.013 175.699 175.900 -0.314 0.000 0.973 65 Y CA -0.937 57.051 58.100 -0.186 0.000 1.162 65 Y CB 2.016 40.364 38.460 -0.187 0.000 1.147 65 Y HN 0.835 nan 8.280 nan 0.000 0.456 66 A N 4.420 127.144 122.820 -0.159 0.000 2.292 66 A HA 0.790 5.112 4.320 0.003 0.000 0.319 66 A C -1.175 176.242 177.584 -0.278 0.000 1.206 66 A CA -0.495 51.444 52.037 -0.163 0.000 0.835 66 A CB 0.150 19.182 19.000 0.052 0.000 1.164 66 A HN 0.690 nan 8.150 nan 0.000 0.505 67 F N 1.384 121.494 119.950 0.266 0.000 2.450 67 F HA 0.563 5.092 4.527 0.003 0.000 0.332 67 F C 1.241 177.129 175.800 0.147 0.000 1.093 67 F CA -0.555 57.568 58.000 0.204 0.000 1.003 67 F CB 1.804 40.942 39.000 0.230 0.000 1.151 67 F HN 0.683 nan 8.300 nan 0.000 0.474 68 G N 1.977 110.940 108.800 0.271 0.000 2.483 68 G HA2 0.463 4.425 3.960 0.003 0.000 0.248 68 G HA3 0.463 4.425 3.960 0.003 0.000 0.248 68 G C -1.215 173.734 174.900 0.082 0.000 1.248 68 G CA -0.248 44.945 45.100 0.154 0.000 0.838 68 G HN 0.723 nan 8.290 nan 0.000 0.566 69 I N 0.500 121.096 120.570 0.043 0.000 2.775 69 I HA 0.614 4.786 4.170 0.003 0.000 0.295 69 I C 0.086 176.208 176.117 0.009 0.000 1.287 69 I CA -1.047 60.253 61.300 -0.001 0.000 1.029 69 I CB 1.978 39.961 38.000 -0.028 0.000 1.282 69 I HN 0.725 nan 8.210 nan 0.000 0.426 70 A N 4.678 127.501 122.820 0.006 0.000 2.388 70 A HA 0.597 4.919 4.320 0.003 0.000 0.257 70 A C 1.208 178.810 177.584 0.031 0.000 1.095 70 A CA 0.399 52.440 52.037 0.005 0.000 0.791 70 A CB 0.938 19.941 19.000 0.004 0.000 1.029 70 A HN 1.140 nan 8.150 nan 0.000 0.489 71 A N 2.223 125.043 122.820 0.001 0.000 1.917 71 A HA 0.019 4.341 4.320 0.003 0.000 0.219 71 A C 2.267 179.889 177.584 0.063 0.000 1.182 71 A CA 2.539 54.580 52.037 0.007 0.000 0.633 71 A CB -0.945 18.035 19.000 -0.034 0.000 0.819 71 A HN 1.766 nan 8.150 nan 0.000 0.448 72 A N -0.998 121.847 122.820 0.042 0.000 2.119 72 A HA -0.062 4.260 4.320 0.003 0.000 0.217 72 A C 1.511 179.130 177.584 0.059 0.000 1.153 72 A CA 1.524 53.588 52.037 0.045 0.000 0.692 72 A CB -0.270 18.744 19.000 0.023 0.000 0.799 72 A HN 0.470 nan 8.150 nan 0.000 0.458 73 D N -1.807 118.634 120.400 0.069 0.000 2.354 73 D HA 0.056 4.698 4.640 0.003 0.000 0.209 73 D C 1.264 177.619 176.300 0.091 0.000 1.015 73 D CA 0.038 54.073 54.000 0.058 0.000 0.867 73 D CB -0.134 40.683 40.800 0.029 0.000 0.933 73 D HN 0.434 nan 8.370 nan 0.000 0.520 74 F N 2.717 122.661 119.950 -0.011 0.000 2.026 74 F HA -0.258 4.271 4.527 0.004 0.000 0.296 74 F C 2.326 178.130 175.800 0.008 0.000 1.133 74 F CA 1.993 59.996 58.000 0.004 0.000 1.188 74 F CB -0.340 38.658 39.000 -0.005 0.000 0.968 74 F HN -0.035 nan 8.300 nan 0.000 0.476 75 A N 0.430 123.281 122.820 0.053 0.000 1.903 75 A HA -0.313 4.009 4.320 0.003 0.000 0.219 75 A C 2.369 179.830 177.584 -0.204 0.000 1.191 75 A CA 2.249 54.233 52.037 -0.089 0.000 0.638 75 A CB -1.086 17.933 19.000 0.032 0.000 0.823 75 A HN 0.541 nan 8.150 nan 0.000 0.451 76 R N -1.804 118.625 120.500 -0.119 0.000 2.083 76 R HA -0.170 4.172 4.340 0.003 0.000 0.237 76 R C 2.001 178.175 176.300 -0.210 0.000 1.137 76 R CA 1.903 57.925 56.100 -0.131 0.000 0.951 76 R CB -0.505 29.757 30.300 -0.062 0.000 0.851 76 R HN 0.506 nan 8.270 nan 0.000 0.434 77 F N 1.020 120.754 119.950 -0.359 0.000 2.069 77 F HA -0.214 4.315 4.527 0.003 0.000 0.298 77 F C 2.157 177.545 175.800 -0.687 0.000 1.113 77 F CA 1.892 59.629 58.000 -0.438 0.000 1.214 77 F CB -0.595 38.178 39.000 -0.378 0.000 0.978 77 F HN 0.151 nan 8.300 nan 0.000 0.474 78 A N 0.370 122.650 122.820 -0.900 0.000 1.883 78 A HA -0.103 4.219 4.320 0.003 0.000 0.217 78 A C 2.405 179.448 177.584 -0.902 0.000 1.186 78 A CA 2.011 53.188 52.037 -1.434 0.000 0.624 78 A CB -1.643 16.594 19.000 -1.272 0.000 0.822 78 A HN 0.551 nan 8.150 nan 0.000 0.444 79 A N -0.900 121.592 122.820 -0.548 0.000 1.902 79 A HA -0.226 4.096 4.320 0.003 0.000 0.217 79 A C 2.227 179.614 177.584 -0.328 0.000 1.181 79 A CA 1.856 53.691 52.037 -0.336 0.000 0.623 79 A CB -0.597 18.272 19.000 -0.218 0.000 0.818 79 A HN 0.684 nan 8.150 nan 0.000 0.443 80 Q N -0.902 118.659 119.800 -0.398 0.000 2.046 80 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 80 Q C 1.866 177.646 176.000 -0.366 0.000 0.975 80 Q CA 1.524 57.119 55.803 -0.348 0.000 0.836 80 Q CB -0.187 28.323 28.738 -0.379 0.000 0.896 80 Q HN 0.486 nan 8.270 nan 0.000 0.428 81 L N 0.595 121.467 121.223 -0.584 0.000 2.093 81 L HA -0.129 4.213 4.340 0.003 0.000 0.208 81 L C 2.472 179.273 176.870 -0.114 0.000 1.085 81 L CA 1.566 56.161 54.840 -0.408 0.000 0.755 81 L CB -0.382 41.295 42.059 -0.636 0.000 0.904 81 L HN 0.131 nan 8.230 nan 0.000 0.435 82 R N -0.962 119.452 120.500 -0.144 0.000 2.081 82 R HA -0.126 4.216 4.340 0.003 0.000 0.235 82 R C 2.308 178.598 176.300 -0.017 0.000 1.131 82 R CA 1.277 57.372 56.100 -0.007 0.000 0.960 82 R CB -0.544 29.739 30.300 -0.029 0.000 0.856 82 R HN 0.384 nan 8.270 nan 0.000 0.436 83 A N 0.179 122.962 122.820 -0.061 0.000 1.933 83 A HA -0.218 4.104 4.320 0.003 0.000 0.218 83 A C 1.788 179.374 177.584 0.003 0.000 1.175 83 A CA 1.670 53.685 52.037 -0.035 0.000 0.628 83 A CB -0.632 18.334 19.000 -0.055 0.000 0.814 83 A HN 0.449 nan 8.150 nan 0.000 0.444 84 H N -0.973 118.048 119.070 -0.082 0.000 2.556 84 H HA 0.277 4.835 4.556 0.003 0.000 0.268 84 H C 1.236 176.563 175.328 -0.002 0.000 0.996 84 H CA 0.891 56.908 56.048 -0.053 0.000 1.157 84 H CB -0.390 29.319 29.762 -0.089 0.000 1.355 84 H HN 0.568 nan 8.280 nan 0.000 0.597 85 G N 0.080 108.852 108.800 -0.046 0.000 2.132 85 G HA2 -0.262 3.700 3.960 0.003 0.000 0.234 85 G HA3 -0.262 3.700 3.960 0.003 0.000 0.234 85 G C 0.014 174.946 174.900 0.053 0.000 0.989 85 G CA 0.284 45.359 45.100 -0.041 0.000 0.676 85 G HN 0.325 nan 8.290 nan 0.000 0.522 86 V N 0.740 120.745 119.914 0.152 0.000 2.715 86 V HA 0.349 4.471 4.120 0.003 0.000 0.299 86 V C 1.253 177.480 176.094 0.221 0.000 1.054 86 V CA 0.025 62.480 62.300 0.258 0.000 1.077 86 V CB 1.372 33.400 31.823 0.341 0.000 0.972 86 V HN 0.526 nan 8.190 nan 0.000 0.484 87 R N 3.119 123.750 120.500 0.218 0.000 2.349 87 R HA 0.374 4.716 4.340 0.003 0.000 0.299 87 R C -0.248 176.174 176.300 0.204 0.000 1.027 87 R CA -0.457 55.746 56.100 0.172 0.000 0.958 87 R CB 0.844 31.222 30.300 0.131 0.000 1.047 87 R HN 0.802 nan 8.270 nan 0.000 0.468 88 E N 3.588 123.871 120.200 0.138 0.000 2.248 88 E HA 0.143 4.495 4.350 0.003 0.000 0.272 88 E C -0.079 176.604 176.600 0.139 0.000 1.008 88 E CA -0.456 55.988 56.400 0.073 0.000 0.856 88 E CB 1.045 30.726 29.700 -0.031 0.000 1.120 88 E HN 0.737 nan 8.360 nan 0.000 0.397 89 W N 2.180 123.458 121.300 -0.036 0.000 2.714 89 W HA 0.422 5.084 4.660 0.004 0.000 0.353 89 W C -0.258 176.184 176.519 -0.128 0.000 0.999 89 W CA -0.366 56.935 57.345 -0.073 0.000 1.629 89 W CB 0.704 30.108 29.460 -0.094 0.000 1.106 89 W HN 0.320 nan 8.180 nan 0.000 0.545 90 K N 1.523 121.566 120.400 -0.594 0.000 2.610 90 K HA 0.179 4.502 4.320 0.003 0.000 0.278 90 K C -1.785 174.515 176.600 -0.500 0.000 0.964 90 K CA -0.379 55.459 56.287 -0.750 0.000 0.859 90 K CB 2.417 33.918 32.500 -1.664 0.000 1.434 90 K HN -0.041 nan 8.250 nan 0.000 0.410 91 Q N 2.300 121.901 119.800 -0.332 0.000 2.309 91 Q HA 0.297 4.639 4.340 0.003 0.000 0.264 91 Q C -1.067 174.895 176.000 -0.064 0.000 1.008 91 Q CA -0.821 54.929 55.803 -0.087 0.000 0.853 91 Q CB 1.448 30.165 28.738 -0.034 0.000 1.314 91 Q HN 0.550 nan 8.270 nan 0.000 0.448 92 N N 1.837 120.642 118.700 0.175 0.000 2.483 92 N HA 0.046 4.788 4.740 0.003 0.000 0.264 92 N C -0.567 175.004 175.510 0.102 0.000 1.197 92 N CA 0.328 53.526 53.050 0.246 0.000 0.927 92 N CB 0.526 39.195 38.487 0.303 0.000 1.065 92 N HN 0.523 nan 8.380 nan 0.000 0.461 93 R N 0.683 121.224 120.500 0.069 0.000 2.569 93 R HA 0.174 4.516 4.340 0.003 0.000 0.422 93 R C -0.430 175.900 176.300 0.049 0.000 0.980 93 R CA -0.264 55.857 56.100 0.035 0.000 1.164 93 R CB -0.836 29.453 30.300 -0.019 0.000 1.520 93 R HN 0.627 nan 8.270 nan 0.000 0.567 94 S N -0.691 115.069 115.700 0.099 0.000 2.709 94 S HA 0.379 4.851 4.470 0.003 0.000 0.302 94 S C -0.006 174.687 174.600 0.155 0.000 1.127 94 S CA -0.780 57.493 58.200 0.121 0.000 0.905 94 S CB 2.477 65.757 63.200 0.134 0.000 1.151 94 S HN 0.086 nan 8.310 nan 0.000 0.510 95 E N 0.561 120.867 120.200 0.177 0.000 2.568 95 E HA 0.295 4.647 4.350 0.003 0.000 0.262 95 E C 0.605 177.336 176.600 0.218 0.000 0.961 95 E CA 1.520 58.019 56.400 0.163 0.000 0.945 95 E CB -0.387 29.410 29.700 0.162 0.000 0.924 95 E HN 1.479 nan 8.360 nan 0.000 0.467 96 G N 4.668 113.525 108.800 0.094 0.000 2.977 96 G HA2 -0.203 3.759 3.960 0.003 0.000 0.686 96 G HA3 -0.203 3.759 3.960 0.003 0.000 0.686 96 G C -0.530 174.327 174.900 -0.071 0.000 1.088 96 G CA -0.155 44.926 45.100 -0.031 0.000 0.845 96 G HN 0.688 nan 8.290 nan 0.000 0.565 97 D N 0.538 120.741 120.400 -0.327 0.000 2.571 97 D HA 0.386 5.028 4.640 0.003 0.000 0.231 97 D C 0.561 176.582 176.300 -0.465 0.000 1.133 97 D CA 1.263 54.888 54.000 -0.625 0.000 0.862 97 D CB 0.859 40.767 40.800 -1.486 0.000 1.179 97 D HN 0.516 nan 8.370 nan 0.000 0.474 98 S N 1.174 116.796 115.700 -0.130 0.000 2.546 98 S HA 0.421 4.893 4.470 0.003 0.000 0.272 98 S C -1.124 173.678 174.600 0.337 0.000 1.140 98 S CA -0.758 57.498 58.200 0.093 0.000 0.920 98 S CB 1.334 64.440 63.200 -0.157 0.000 1.083 98 S HN 0.334 nan 8.310 nan 0.000 0.476 99 F N 3.381 123.458 119.950 0.213 0.000 2.467 99 F HA 0.653 5.182 4.527 0.003 0.000 0.336 99 F C -1.777 174.073 175.800 0.083 0.000 1.123 99 F CA -0.884 57.240 58.000 0.207 0.000 0.964 99 F CB 0.745 39.871 39.000 0.211 0.000 1.136 99 F HN 0.569 nan 8.300 nan 0.000 0.447 100 Y N 7.934 128.012 120.300 -0.371 0.000 2.388 100 Y HA 0.463 5.015 4.550 0.003 0.000 0.328 100 Y C -0.713 174.962 175.900 -0.374 0.000 0.963 100 Y CA -1.000 56.817 58.100 -0.473 0.000 1.240 100 Y CB 0.725 38.491 38.460 -1.158 0.000 1.118 100 Y HN 0.502 nan 8.280 nan 0.000 0.484 101 F N 0.506 120.474 119.950 0.031 0.000 2.620 101 F HA 0.886 5.415 4.527 0.003 0.000 0.320 101 F C -1.583 174.480 175.800 0.438 0.000 1.069 101 F CA -1.690 56.403 58.000 0.156 0.000 0.953 101 F CB 1.321 40.355 39.000 0.056 0.000 1.322 101 F HN 0.054 nan 8.300 nan 0.000 0.479 102 L N 1.999 123.457 121.223 0.392 0.000 2.334 102 L HA 0.366 4.708 4.340 0.003 0.000 0.275 102 L C -0.337 176.625 176.870 0.153 0.000 1.036 102 L CA -0.989 53.944 54.840 0.156 0.000 0.807 102 L CB 1.404 43.522 42.059 0.098 0.000 1.231 102 L HN 0.777 nan 8.230 nan 0.000 0.438 103 D N 2.324 122.692 120.400 -0.054 0.000 2.478 103 D HA 0.198 4.840 4.640 0.003 0.000 0.269 103 D C -2.110 173.955 176.300 -0.391 0.000 1.232 103 D CA -1.916 51.779 54.000 -0.510 0.000 1.059 103 D CB 0.385 40.968 40.800 -0.363 0.000 1.104 103 D HN 0.142 nan 8.370 nan 0.000 0.566 104 P HA -0.020 nan 4.420 nan 0.000 0.222 104 P C 0.344 177.581 177.300 -0.105 0.000 1.147 104 P CA 1.035 64.007 63.100 -0.215 0.000 0.790 104 P CB 0.194 31.792 31.700 -0.169 0.000 0.780 105 D N -2.193 118.161 120.400 -0.078 0.000 2.360 105 D HA 0.117 4.759 4.640 0.003 0.000 0.210 105 D C 1.321 177.489 176.300 -0.221 0.000 1.047 105 D CA 0.748 54.690 54.000 -0.097 0.000 0.854 105 D CB 0.331 41.152 40.800 0.036 0.000 0.936 105 D HN 0.134 nan 8.370 nan 0.000 0.514 106 G N 1.611 110.304 108.800 -0.179 0.000 2.157 106 G HA2 -0.204 3.758 3.960 0.003 0.000 0.239 106 G HA3 -0.204 3.758 3.960 0.003 0.000 0.239 106 G C 0.235 175.003 174.900 -0.219 0.000 0.982 106 G CA -0.405 44.577 45.100 -0.196 0.000 0.650 106 G HN 0.362 nan 8.290 nan 0.000 0.527 107 H N 0.650 119.704 119.070 -0.026 0.000 2.897 107 H HA 0.222 4.780 4.556 0.003 0.000 0.347 107 H C 1.110 176.344 175.328 -0.157 0.000 1.068 107 H CA 0.345 56.389 56.048 -0.006 0.000 1.426 107 H CB 0.486 30.360 29.762 0.186 0.000 1.410 107 H HN 0.336 nan 8.280 nan 0.000 0.597 108 R N 3.151 123.503 120.500 -0.247 0.000 2.234 108 R HA 0.353 4.695 4.340 0.003 0.000 0.324 108 R C -0.045 176.133 176.300 -0.205 0.000 1.054 108 R CA -0.274 55.468 56.100 -0.597 0.000 0.912 108 R CB 0.635 30.088 30.300 -1.412 0.000 1.030 108 R HN 0.363 nan 8.270 nan 0.000 0.455 109 L N 1.210 122.407 121.223 -0.042 0.000 2.279 109 L HA 0.599 4.941 4.340 0.003 0.000 0.262 109 L C -0.250 176.622 176.870 0.003 0.000 1.019 109 L CA -0.884 53.891 54.840 -0.109 0.000 0.823 109 L CB 1.973 43.771 42.059 -0.435 0.000 1.358 109 L HN 0.581 nan 8.230 nan 0.000 0.432 110 E N 0.373 120.589 120.200 0.027 0.000 2.335 110 E HA 0.629 4.981 4.350 0.003 0.000 0.280 110 E C -1.846 174.969 176.600 0.358 0.000 0.918 110 E CA -0.696 55.783 56.400 0.131 0.000 0.765 110 E CB 2.325 32.047 29.700 0.038 0.000 1.218 110 E HN 0.677 nan 8.360 nan 0.000 0.425 111 A N 3.497 126.636 122.820 0.531 0.000 2.271 111 A HA 0.527 4.849 4.320 0.003 0.000 0.317 111 A C -1.367 176.446 177.584 0.381 0.000 1.245 111 A CA -0.447 51.856 52.037 0.443 0.000 0.857 111 A CB 0.658 19.837 19.000 0.299 0.000 1.175 111 A HN 0.645 nan 8.150 nan 0.000 0.512 112 H N 1.464 120.631 119.070 0.161 0.000 2.589 112 H HA 0.586 5.144 4.556 0.003 0.000 0.351 112 H C -1.299 174.057 175.328 0.046 0.000 1.074 112 H CA -0.528 55.564 56.048 0.074 0.000 1.203 112 H CB 1.661 31.455 29.762 0.053 0.000 1.558 112 H HN 0.366 nan 8.280 nan 0.000 0.522 113 V N 5.525 125.074 119.914 -0.608 0.000 2.406 113 V HA 0.667 4.789 4.120 0.003 0.000 0.272 113 V C 0.787 176.403 176.094 -0.796 0.000 1.043 113 V CA 0.719 62.702 62.300 -0.529 0.000 0.915 113 V CB 0.451 32.038 31.823 -0.392 0.000 0.988 113 V HN 1.156 nan 8.190 nan 0.000 0.466 114 G N 4.658 113.220 108.800 -0.398 0.000 2.371 114 G HA2 0.284 4.246 3.960 0.003 0.000 0.663 114 G HA3 0.284 4.246 3.960 0.003 0.000 0.663 114 G C -1.443 173.483 174.900 0.042 0.000 1.311 114 G CA -0.129 44.861 45.100 -0.183 0.000 0.985 114 G HN 1.031 nan 8.290 nan 0.000 0.566 115 D N -2.073 118.402 120.400 0.125 0.000 2.812 115 D HA 0.592 5.234 4.640 0.003 0.000 0.318 115 D C 1.177 177.560 176.300 0.139 0.000 1.234 115 D CA -0.198 53.891 54.000 0.148 0.000 0.989 115 D CB 0.392 41.246 40.800 0.090 0.000 1.442 115 D HN 1.111 nan 8.370 nan 0.000 0.537 116 L N 0.548 121.836 121.223 0.108 0.000 2.046 116 L HA -0.046 4.296 4.340 0.003 0.000 0.208 116 L C 2.524 179.442 176.870 0.080 0.000 1.077 116 L CA 2.319 57.215 54.840 0.093 0.000 0.747 116 L CB -0.847 41.258 42.059 0.075 0.000 0.896 116 L HN 0.632 nan 8.230 nan 0.000 0.432 117 R N -0.391 120.147 120.500 0.063 0.000 2.080 117 R HA -0.178 4.164 4.340 0.003 0.000 0.236 117 R C 2.212 178.537 176.300 0.042 0.000 1.137 117 R CA 2.016 58.141 56.100 0.043 0.000 0.943 117 R CB -1.573 28.745 30.300 0.030 0.000 0.846 117 R HN 0.568 nan 8.270 nan 0.000 0.431 118 S N 0.531 116.262 115.700 0.052 0.000 2.399 118 S HA -0.162 4.310 4.470 0.003 0.000 0.231 118 S C 2.152 176.794 174.600 0.071 0.000 1.022 118 S CA 1.042 59.272 58.200 0.049 0.000 0.983 118 S CB -0.184 63.044 63.200 0.046 0.000 0.803 118 S HN 0.447 nan 8.310 nan 0.000 0.480 119 R N 1.399 121.960 120.500 0.101 0.000 2.062 119 R HA 0.264 4.606 4.340 0.003 0.000 0.226 119 R C 2.236 178.589 176.300 0.089 0.000 1.125 119 R CA 1.380 57.550 56.100 0.116 0.000 0.966 119 R CB -1.086 29.299 30.300 0.140 0.000 0.861 119 R HN 0.501 nan 8.270 nan 0.000 0.433 120 L N 0.308 121.584 121.223 0.089 0.000 2.042 120 L HA -0.132 4.210 4.340 0.003 0.000 0.210 120 L C 2.542 179.421 176.870 0.016 0.000 1.076 120 L CA 1.431 56.338 54.840 0.111 0.000 0.749 120 L CB -0.761 41.359 42.059 0.102 0.000 0.893 120 L HN 0.360 nan 8.230 nan 0.000 0.432 121 A N 0.242 123.058 122.820 -0.006 0.000 1.865 121 A HA -0.243 4.079 4.320 0.003 0.000 0.217 121 A C 2.562 180.134 177.584 -0.020 0.000 1.191 121 A CA 2.076 54.090 52.037 -0.038 0.000 0.623 121 A CB -0.909 18.080 19.000 -0.018 0.000 0.826 121 A HN 0.407 nan 8.150 nan 0.000 0.444 122 A N -1.182 121.651 122.820 0.022 0.000 1.908 122 A HA -0.197 4.125 4.320 0.003 0.000 0.218 122 A C 2.337 179.950 177.584 0.048 0.000 1.181 122 A CA 1.786 53.848 52.037 0.042 0.000 0.627 122 A CB -1.348 17.696 19.000 0.073 0.000 0.818 122 A HN 0.622 nan 8.150 nan 0.000 0.445 123 C N -1.074 118.255 119.300 0.048 0.000 2.429 123 C HA -0.094 4.368 4.460 0.003 0.000 0.277 123 C C 2.864 177.955 174.990 0.168 0.000 1.262 123 C CA 1.032 60.074 59.018 0.041 0.000 1.733 123 C CB -1.324 26.392 27.740 -0.039 0.000 2.010 123 C HN 0.613 nan 8.230 nan 0.000 0.483 124 R N 0.539 121.090 120.500 0.084 0.000 2.115 124 R HA -0.219 4.123 4.340 0.003 0.000 0.239 124 R C 2.255 178.555 176.300 0.001 0.000 1.133 124 R CA 1.859 57.902 56.100 -0.094 0.000 0.935 124 R CB -0.581 29.496 30.300 -0.372 0.000 0.853 124 R HN 0.692 nan 8.270 nan 0.000 0.433 125 Q N -0.638 119.155 119.800 -0.012 0.000 2.291 125 Q HA 0.001 4.343 4.340 0.003 0.000 0.206 125 Q C 0.143 176.166 176.000 0.039 0.000 0.976 125 Q CA 0.972 56.779 55.803 0.007 0.000 0.875 125 Q CB 0.348 29.086 28.738 0.001 0.000 0.927 125 Q HN 0.254 nan 8.270 nan 0.000 0.450 126 A N 1.559 124.416 122.820 0.063 0.000 2.876 126 A HA 0.422 4.744 4.320 0.003 0.000 0.309 126 A C -2.724 174.924 177.584 0.108 0.000 1.168 126 A CA -1.271 50.818 52.037 0.086 0.000 0.762 126 A CB 0.675 19.731 19.000 0.093 0.000 1.262 126 A HN -0.103 nan 8.150 nan 0.000 0.435 127 P HA 0.260 nan 4.420 nan 0.000 0.275 127 P C -0.207 177.191 177.300 0.164 0.000 1.227 127 P CA 0.163 63.303 63.100 0.067 0.000 0.781 127 P CB 0.246 31.990 31.700 0.073 0.000 0.906 128 Y N 0.295 120.596 120.300 0.002 0.000 2.223 128 Y HA 0.229 4.781 4.550 0.003 0.000 0.352 128 Y C 1.462 177.345 175.900 -0.028 0.000 1.293 128 Y CA -1.634 56.454 58.100 -0.019 0.000 1.601 128 Y CB 0.243 38.679 38.460 -0.039 0.000 1.407 128 Y HN 0.314 nan 8.280 nan 0.000 0.639 129 A N 0.759 123.662 122.820 0.139 0.000 2.515 129 A HA 0.347 4.669 4.320 0.003 0.000 0.263 129 A C 1.107 178.710 177.584 0.032 0.000 1.096 129 A CA 0.486 52.558 52.037 0.058 0.000 0.769 129 A CB -1.362 17.653 19.000 0.025 0.000 1.040 129 A HN 1.258 nan 8.150 nan 0.000 0.505 130 G N 1.982 110.790 108.800 0.014 0.000 2.176 130 G HA2 -0.265 3.697 3.960 0.003 0.000 0.252 130 G HA3 -0.265 3.697 3.960 0.003 0.000 0.252 130 G C 0.244 175.116 174.900 -0.046 0.000 1.024 130 G CA 0.520 45.614 45.100 -0.010 0.000 0.755 130 G HN 1.040 nan 8.290 nan 0.000 0.507 131 M N 0.065 119.621 119.600 -0.073 0.000 2.243 131 M HA 0.560 5.042 4.480 0.003 0.000 0.341 131 M C 0.679 176.831 176.300 -0.248 0.000 1.130 131 M CA 0.261 55.435 55.300 -0.210 0.000 1.162 131 M CB 0.314 32.715 32.600 -0.331 0.000 1.497 131 M HN 0.350 nan 8.290 nan 0.000 0.456 132 R N 3.506 123.773 120.500 -0.389 0.000 2.584 132 R HA 0.494 4.836 4.340 0.003 0.000 0.276 132 R C -1.759 174.270 176.300 -0.451 0.000 1.046 132 R CA -0.722 55.213 56.100 -0.277 0.000 0.906 132 R CB 1.311 31.546 30.300 -0.109 0.000 1.215 132 R HN 0.510 nan 8.270 nan 0.000 0.449 133 F N 0.682 120.614 119.950 -0.030 0.000 2.535 133 F HA 0.903 5.432 4.527 0.003 0.000 0.367 133 F C 0.642 176.432 175.800 -0.018 0.000 1.096 133 F CA -0.532 57.450 58.000 -0.029 0.000 1.088 133 F CB 1.295 40.276 39.000 -0.033 0.000 1.387 133 F HN 0.704 nan 8.300 nan 0.000 0.494 134 A N 0.000 122.936 122.820 0.194 0.000 2.254 134 A HA 0.000 4.322 4.320 0.003 0.000 0.244 134 A CA 0.000 52.100 52.037 0.105 0.000 0.836 134 A CB 0.000 19.035 19.000 0.058 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486