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 1eow_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 2.133 122.345 120.200 0.019 0.000 2.558 2 E HA -0.029 4.221 4.350 -0.167 0.000 0.255 2 E C -0.311 176.307 176.600 0.030 0.000 0.968 2 E CA 0.368 56.782 56.400 0.024 0.000 0.939 2 E CB 0.541 30.256 29.700 0.023 0.000 0.921 2 E HN 0.525 nan 8.360 nan 0.000 0.477 3 T N 1.336 115.910 114.554 0.035 0.000 2.813 3 T HA 0.304 4.554 4.350 -0.167 0.000 0.297 3 T C 1.194 175.927 174.700 0.055 0.000 1.036 3 T CA -0.192 61.932 62.100 0.039 0.000 1.044 3 T CB 1.553 70.443 68.868 0.036 0.000 0.993 3 T HN 0.488 nan 8.240 nan 0.000 0.535 4 A N 1.303 124.158 122.820 0.058 0.000 1.933 4 A HA 0.204 4.424 4.320 -0.167 0.000 0.218 4 A C 2.637 180.288 177.584 0.111 0.000 1.175 4 A CA 1.704 53.790 52.037 0.082 0.000 0.628 4 A CB -1.487 17.553 19.000 0.067 0.000 0.814 4 A HN 1.237 nan 8.150 nan 0.000 0.444 5 A N -0.184 122.683 122.820 0.078 0.000 1.898 5 A HA 0.212 4.432 4.320 -0.167 0.000 0.216 5 A C 2.482 180.149 177.584 0.137 0.000 1.181 5 A CA 1.913 54.000 52.037 0.083 0.000 0.620 5 A CB -0.927 18.092 19.000 0.032 0.000 0.819 5 A HN 1.002 nan 8.150 nan 0.000 0.442 6 A N -0.264 122.615 122.820 0.099 0.000 1.930 6 A HA -0.120 4.100 4.320 -0.167 0.000 0.217 6 A C 2.115 179.755 177.584 0.094 0.000 1.175 6 A CA 1.876 53.965 52.037 0.088 0.000 0.627 6 A CB -0.414 18.619 19.000 0.056 0.000 0.815 6 A HN 0.546 nan 8.150 nan 0.000 0.443 7 K N -1.388 119.070 120.400 0.096 0.000 2.097 7 K HA -0.158 4.061 4.320 -0.167 0.000 0.206 7 K C 1.775 178.427 176.600 0.087 0.000 1.049 7 K CA 1.606 57.935 56.287 0.069 0.000 0.933 7 K CB -0.331 32.213 32.500 0.074 0.000 0.717 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 2.135 122.120 119.950 0.058 0.000 2.134 8 F HA -0.168 4.261 4.527 -0.165 0.000 0.299 8 F C 1.831 177.687 175.800 0.094 0.000 1.097 8 F CA 1.731 59.815 58.000 0.139 0.000 1.264 8 F CB 0.035 39.118 39.000 0.138 0.000 1.001 8 F HN 0.131 nan 8.300 nan 0.000 0.479 9 E N -0.071 120.272 120.200 0.238 0.000 2.077 9 E HA -0.265 3.985 4.350 -0.167 0.000 0.193 9 E C 2.315 178.905 176.600 -0.016 0.000 0.989 9 E CA 1.224 57.700 56.400 0.127 0.000 0.800 9 E CB -0.315 29.474 29.700 0.148 0.000 0.746 9 E HN 0.390 nan 8.360 nan 0.000 0.452 10 R N 0.990 121.473 120.500 -0.028 0.000 2.081 10 R HA -0.177 4.062 4.340 -0.167 0.000 0.235 10 R C 2.086 178.295 176.300 -0.151 0.000 1.131 10 R CA 1.607 57.672 56.100 -0.057 0.000 0.960 10 R CB 0.075 30.350 30.300 -0.040 0.000 0.856 10 R HN 0.208 nan 8.270 nan 0.000 0.436 11 Q N -1.615 117.970 119.800 -0.358 0.000 2.269 11 Q HA -0.048 4.191 4.340 -0.167 0.000 0.201 11 Q C 0.890 176.256 176.000 -1.057 0.000 0.946 11 Q CA 0.737 56.120 55.803 -0.699 0.000 0.877 11 Q CB 0.519 28.661 28.738 -0.994 0.000 0.963 11 Q HN 0.590 nan 8.270 nan 0.000 0.472 12 H N -1.914 116.820 119.070 -0.560 0.000 3.440 12 H HA 0.252 4.705 4.556 -0.172 0.000 0.259 12 H C 0.060 175.198 175.328 -0.317 0.000 1.120 12 H CA -0.018 55.609 56.048 -0.702 0.000 1.191 12 H CB 0.944 30.057 29.762 -1.082 0.000 1.537 12 H HN 0.085 nan 8.280 nan 0.000 0.547 13 M N 1.529 121.110 119.600 -0.032 0.000 2.180 13 M HA 0.207 4.587 4.480 -0.167 0.000 0.350 13 M C -0.470 175.902 176.300 0.121 0.000 1.125 13 M CA -0.343 54.998 55.300 0.068 0.000 1.031 13 M CB 1.426 34.083 32.600 0.095 0.000 1.623 13 M HN -0.029 nan 8.290 nan 0.000 0.451 14 D N 1.143 121.597 120.400 0.089 0.000 2.468 14 D HA 0.310 4.849 4.640 -0.167 0.000 0.272 14 D C 0.114 176.502 176.300 0.147 0.000 1.221 14 D CA 0.001 54.065 54.000 0.106 0.000 0.860 14 D CB 0.723 41.600 40.800 0.128 0.000 1.190 14 D HN 0.422 nan 8.370 nan 0.000 0.509 15 S N -0.292 115.474 115.700 0.110 0.000 2.515 15 S HA -0.107 4.262 4.470 -0.167 0.000 0.231 15 S C 1.874 176.532 174.600 0.097 0.000 0.987 15 S CA 0.817 59.080 58.200 0.105 0.000 0.936 15 S CB 0.048 63.296 63.200 0.079 0.000 0.766 15 S HN 0.547 nan 8.310 nan 0.000 0.528 16 S N 1.309 117.065 115.700 0.094 0.000 2.561 16 S HA 0.025 4.395 4.470 -0.167 0.000 0.225 16 S C 0.773 175.410 174.600 0.062 0.000 0.977 16 S CA 0.397 58.637 58.200 0.066 0.000 0.926 16 S CB -0.349 62.880 63.200 0.048 0.000 0.769 16 S HN 0.523 nan 8.310 nan 0.000 0.533 17 T N -2.758 111.852 114.554 0.094 0.000 2.903 17 T HA 0.586 4.836 4.350 -0.167 0.000 0.299 17 T C 0.364 175.035 174.700 -0.048 0.000 1.093 17 T CA -0.507 61.596 62.100 0.004 0.000 1.002 17 T CB 1.635 70.485 68.868 -0.029 0.000 1.127 17 T HN -0.102 nan 8.240 nan 0.000 0.488 18 S N 0.610 116.222 115.700 -0.147 0.000 2.478 18 S HA 0.592 4.962 4.470 -0.167 0.000 0.222 18 S C 0.841 175.221 174.600 -0.367 0.000 1.008 18 S CA 0.349 58.461 58.200 -0.147 0.000 0.928 18 S CB -0.210 62.934 63.200 -0.094 0.000 0.781 18 S HN 1.252 nan 8.310 nan 0.000 0.518 19 A N 0.314 122.735 122.820 -0.665 0.000 2.544 19 A HA 0.738 4.958 4.320 -0.167 0.000 0.291 19 A C -1.280 175.803 177.584 -0.835 0.000 1.055 19 A CA -0.437 51.089 52.037 -0.851 0.000 0.651 19 A CB 0.025 18.800 19.000 -0.375 0.000 1.296 19 A HN 0.373 nan 8.150 nan 0.000 0.431 20 A N 0.457 122.812 122.820 -0.776 0.000 2.488 20 A HA 0.507 4.727 4.320 -0.167 0.000 0.249 20 A C 1.177 178.560 177.584 -0.335 0.000 1.083 20 A CA 0.525 52.093 52.037 -0.783 0.000 0.768 20 A CB -0.275 18.337 19.000 -0.646 0.000 1.017 20 A HN 2.003 nan 8.150 nan 0.000 0.496 21 S N 0.945 116.535 115.700 -0.183 0.000 2.517 21 S HA 0.302 4.671 4.470 -0.167 0.000 0.214 21 S C 0.638 175.219 174.600 -0.032 0.000 0.991 21 S CA 0.455 58.602 58.200 -0.088 0.000 0.906 21 S CB -0.448 62.719 63.200 -0.054 0.000 0.789 21 S HN 1.786 nan 8.310 nan 0.000 0.513 22 S N 0.544 116.248 115.700 0.007 0.000 2.643 22 S HA 0.494 4.863 4.470 -0.167 0.000 0.270 22 S C 0.625 175.259 174.600 0.056 0.000 1.166 22 S CA 0.007 58.222 58.200 0.026 0.000 0.815 22 S CB 0.868 64.086 63.200 0.031 0.000 1.139 22 S HN 0.380 nan 8.310 nan 0.000 0.472 23 S N 0.690 116.419 115.700 0.048 0.000 2.474 23 S HA -0.023 4.346 4.470 -0.167 0.000 0.235 23 S C 0.871 175.522 174.600 0.084 0.000 0.997 23 S CA 0.786 59.023 58.200 0.062 0.000 0.949 23 S CB -0.781 62.445 63.200 0.043 0.000 0.766 23 S HN 0.661 nan 8.310 nan 0.000 0.517 24 N N 0.259 119.004 118.700 0.076 0.000 2.336 24 N HA 0.122 4.762 4.740 -0.167 0.000 0.189 24 N C 0.835 176.380 175.510 0.058 0.000 1.113 24 N CA 0.130 53.217 53.050 0.061 0.000 0.858 24 N CB -0.278 38.226 38.487 0.028 0.000 0.970 24 N HN 0.598 nan 8.380 nan 0.000 0.471 25 Y N 1.264 121.546 120.300 -0.030 0.000 2.081 25 Y HA -0.334 4.118 4.550 -0.164 0.000 0.280 25 Y C 2.370 178.211 175.900 -0.099 0.000 1.163 25 Y CA 1.714 59.770 58.100 -0.074 0.000 1.135 25 Y CB -0.472 37.946 38.460 -0.071 0.000 0.970 25 Y HN 0.052 nan 8.280 nan 0.000 0.498 26 c N 0.846 119.483 118.600 0.061 0.000 2.432 26 c HA -0.201 4.268 4.570 -0.167 0.000 0.277 26 c C 2.519 176.547 174.090 -0.104 0.000 1.249 26 c CA 1.361 57.668 56.329 -0.036 0.000 1.725 26 c CB -1.437 41.160 42.510 0.144 0.000 2.028 26 c HN 0.645 nan 8.230 nan 0.000 0.477 27 N N 0.599 119.320 118.700 0.035 0.000 2.104 27 N HA -0.166 4.474 4.740 -0.167 0.000 0.190 27 N C 1.753 177.234 175.510 -0.049 0.000 1.024 27 N CA 1.461 54.556 53.050 0.076 0.000 0.853 27 N CB -0.499 38.038 38.487 0.084 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 Q N -0.572 119.143 119.800 -0.141 0.000 2.049 28 Q HA 0.125 4.365 4.340 -0.167 0.000 0.198 28 Q C 1.947 177.782 176.000 -0.276 0.000 0.971 28 Q CA 0.969 56.659 55.803 -0.187 0.000 0.833 28 Q CB 0.025 28.639 28.738 -0.207 0.000 0.896 28 Q HN 0.224 nan 8.270 nan 0.000 0.434 29 M N -0.635 118.675 119.600 -0.484 0.000 2.175 29 M HA -0.096 4.284 4.480 -0.167 0.000 0.264 29 M C 1.892 178.031 176.300 -0.268 0.000 1.063 29 M CA 1.294 56.242 55.300 -0.587 0.000 1.119 29 M CB -0.607 31.222 32.600 -1.285 0.000 1.377 29 M HN 0.326 nan 8.290 nan 0.000 0.415 30 M N -0.182 119.293 119.600 -0.209 0.000 2.117 30 M HA -0.178 4.202 4.480 -0.167 0.000 0.262 30 M C 2.098 178.352 176.300 -0.076 0.000 1.065 30 M CA 1.518 56.730 55.300 -0.146 0.000 1.114 30 M CB -1.288 31.069 32.600 -0.405 0.000 1.361 30 M HN 0.129 nan 8.290 nan 0.000 0.408 31 K N 0.944 121.304 120.400 -0.068 0.000 2.031 31 K HA -0.064 4.155 4.320 -0.167 0.000 0.205 31 K C 2.080 178.651 176.600 -0.049 0.000 1.049 31 K CA 1.999 58.265 56.287 -0.035 0.000 0.939 31 K CB -0.394 32.087 32.500 -0.032 0.000 0.717 31 K HN 0.332 nan 8.250 nan 0.000 0.438 32 S N -0.076 115.574 115.700 -0.083 0.000 2.402 32 S HA -0.044 4.326 4.470 -0.167 0.000 0.229 32 S C 1.649 176.213 174.600 -0.060 0.000 1.021 32 S CA 0.405 58.558 58.200 -0.078 0.000 0.974 32 S CB -0.250 62.886 63.200 -0.107 0.000 0.800 32 S HN 0.182 nan 8.310 nan 0.000 0.484 33 R N 1.407 121.873 120.500 -0.056 0.000 2.319 33 R HA 0.250 4.490 4.340 -0.167 0.000 0.204 33 R C 0.058 176.341 176.300 -0.029 0.000 0.954 33 R CA 0.331 56.414 56.100 -0.029 0.000 1.066 33 R CB -1.502 28.811 30.300 0.021 0.000 0.991 33 R HN 0.600 nan 8.270 nan 0.000 0.486 34 N N -0.292 118.393 118.700 -0.024 0.000 2.776 34 N HA -0.152 4.487 4.740 -0.167 0.000 0.250 34 N C 0.088 175.595 175.510 -0.006 0.000 1.112 34 N CA 0.360 53.404 53.050 -0.010 0.000 0.733 34 N CB -1.199 37.283 38.487 -0.008 0.000 1.097 34 N HN 0.202 nan 8.380 nan 0.000 0.558 35 L N -0.831 120.382 121.223 -0.017 0.000 2.591 35 L HA 0.121 4.361 4.340 -0.167 0.000 0.228 35 L C 1.465 178.360 176.870 0.043 0.000 1.133 35 L CA 1.261 56.088 54.840 -0.022 0.000 0.880 35 L CB -0.219 41.789 42.059 -0.085 0.000 1.033 35 L HN 0.405 nan 8.230 nan 0.000 0.450 36 T N -5.653 108.949 114.554 0.080 0.000 3.288 36 T HA 0.097 4.347 4.350 -0.167 0.000 0.293 36 T C 1.272 176.098 174.700 0.211 0.000 1.008 36 T CA -0.458 61.742 62.100 0.167 0.000 0.929 36 T CB 0.404 69.376 68.868 0.173 0.000 1.152 36 T HN 0.054 nan 8.240 nan 0.000 0.517 37 K N 1.399 121.885 120.400 0.143 0.000 2.057 37 K HA -0.088 4.131 4.320 -0.167 0.000 0.206 37 K C 1.119 177.847 176.600 0.214 0.000 1.050 37 K CA 1.770 58.145 56.287 0.147 0.000 0.935 37 K CB 0.070 32.614 32.500 0.074 0.000 0.715 37 K HN 0.300 nan 8.250 nan 0.000 0.439 38 D N -0.310 120.165 120.400 0.125 0.000 2.388 38 D HA 0.026 4.566 4.640 -0.167 0.000 0.208 38 D C 0.321 176.462 176.300 -0.265 0.000 1.035 38 D CA 0.343 54.342 54.000 -0.002 0.000 0.875 38 D CB 0.657 41.439 40.800 -0.030 0.000 0.984 38 D HN 0.313 nan 8.370 nan 0.000 0.508 39 R N -1.104 119.329 120.500 -0.111 0.000 2.752 39 R HA 0.381 4.620 4.340 -0.167 0.000 0.277 39 R C -1.491 174.891 176.300 0.137 0.000 1.024 39 R CA -0.735 55.233 56.100 -0.219 0.000 0.866 39 R CB 0.357 30.541 30.300 -0.193 0.000 1.278 39 R HN -0.177 nan 8.270 nan 0.000 0.473 40 c N 1.724 120.432 118.600 0.179 0.000 2.349 40 c HA 0.287 4.756 4.570 -0.167 0.000 0.348 40 c C 0.518 174.713 174.090 0.176 0.000 1.223 40 c CA -0.365 56.100 56.329 0.226 0.000 1.746 40 c CB -0.342 42.269 42.510 0.169 0.000 2.360 40 c HN 0.697 nan 8.230 nan 0.000 0.533 41 K N 6.324 126.840 120.400 0.194 0.000 2.436 41 K HA 0.053 4.273 4.320 -0.167 0.000 0.282 41 K C -0.964 175.773 176.600 0.228 0.000 1.044 41 K CA -0.696 55.673 56.287 0.137 0.000 1.028 41 K CB 0.822 33.358 32.500 0.059 0.000 0.919 41 K HN 0.433 nan 8.250 nan 0.000 0.474 42 P HA -0.131 nan 4.420 nan 0.000 0.217 42 P C 0.064 177.487 177.300 0.204 0.000 1.151 42 P CA 0.905 64.103 63.100 0.163 0.000 0.828 42 P CB -0.008 31.744 31.700 0.086 0.000 0.788 43 V N -3.322 116.673 119.914 0.135 0.000 2.888 43 V HA 0.791 4.811 4.120 -0.167 0.000 0.309 43 V C -1.423 174.669 176.094 -0.004 0.000 1.114 43 V CA -1.174 61.179 62.300 0.089 0.000 0.940 43 V CB 1.713 33.578 31.823 0.070 0.000 1.021 43 V HN -0.001 nan 8.190 nan 0.000 0.426 44 N N 1.171 119.816 118.700 -0.092 0.000 2.431 44 N HA 0.674 5.314 4.740 -0.167 0.000 0.275 44 N C -1.181 174.106 175.510 -0.372 0.000 1.091 44 N CA -0.147 52.744 53.050 -0.264 0.000 0.922 44 N CB 2.685 40.934 38.487 -0.396 0.000 1.666 44 N HN 0.942 nan 8.380 nan 0.000 0.484 45 T N 2.483 116.701 114.554 -0.561 0.000 2.823 45 T HA 0.531 4.781 4.350 -0.167 0.000 0.279 45 T C -0.957 173.280 174.700 -0.771 0.000 0.998 45 T CA -0.166 61.548 62.100 -0.643 0.000 0.994 45 T CB 0.301 68.562 68.868 -1.013 0.000 0.960 45 T HN 0.243 nan 8.240 nan 0.000 0.448 46 F N 1.520 121.295 119.950 -0.292 0.000 2.450 46 F HA 0.602 5.044 4.527 -0.143 0.000 0.332 46 F C 0.017 175.573 175.800 -0.407 0.000 1.093 46 F CA -0.947 56.876 58.000 -0.295 0.000 1.003 46 F CB 1.513 40.416 39.000 -0.163 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.067 122.872 119.914 -0.181 0.000 2.417 47 V HA 0.257 4.276 4.120 -0.167 0.000 0.291 47 V C -0.304 175.658 176.094 -0.221 0.000 1.024 47 V CA -0.858 61.348 62.300 -0.157 0.000 0.861 47 V CB 1.232 33.072 31.823 0.030 0.000 0.985 47 V HN 0.636 nan 8.190 nan 0.000 0.436 48 H N 4.240 123.355 119.070 0.075 0.000 2.508 48 H HA 0.518 5.047 4.556 -0.045 0.000 0.224 48 H C -0.249 175.105 175.328 0.044 0.000 1.723 48 H CA -0.163 55.913 56.048 0.047 0.000 1.251 48 H CB 0.359 30.118 29.762 -0.004 0.000 1.627 48 H HN 0.649 nan 8.280 nan 0.000 0.543 49 E N 0.566 120.837 120.200 0.119 0.000 2.456 49 E HA 0.209 4.458 4.350 -0.167 0.000 0.276 49 E C -0.182 176.470 176.600 0.086 0.000 0.981 49 E CA -0.796 55.662 56.400 0.096 0.000 0.814 49 E CB 1.748 31.500 29.700 0.086 0.000 1.382 49 E HN 0.339 nan 8.360 nan 0.000 0.459 50 S N 0.157 115.900 115.700 0.072 0.000 2.576 50 S HA 0.071 4.440 4.470 -0.167 0.000 0.276 50 S C 1.176 175.820 174.600 0.073 0.000 1.339 50 S CA -0.547 57.692 58.200 0.065 0.000 1.039 50 S CB 0.747 63.978 63.200 0.051 0.000 0.902 50 S HN 0.543 nan 8.310 nan 0.000 0.516 51 L N 2.693 123.961 121.223 0.075 0.000 2.042 51 L HA -0.006 4.233 4.340 -0.167 0.000 0.210 51 L C 2.573 179.477 176.870 0.057 0.000 1.076 51 L CA 2.415 57.306 54.840 0.084 0.000 0.749 51 L CB -1.527 40.580 42.059 0.081 0.000 0.893 51 L HN 0.954 nan 8.230 nan 0.000 0.432 52 A N -0.958 121.888 122.820 0.042 0.000 1.940 52 A HA -0.242 3.978 4.320 -0.167 0.000 0.219 52 A C 1.990 179.589 177.584 0.024 0.000 1.176 52 A CA 1.999 54.051 52.037 0.026 0.000 0.631 52 A CB -0.807 18.208 19.000 0.025 0.000 0.814 52 A HN 0.545 nan 8.150 nan 0.000 0.446 53 D N -0.728 119.694 120.400 0.037 0.000 2.183 53 D HA -0.041 4.498 4.640 -0.167 0.000 0.203 53 D C 1.990 178.309 176.300 0.031 0.000 0.969 53 D CA 1.078 55.101 54.000 0.037 0.000 0.842 53 D CB -0.114 40.715 40.800 0.048 0.000 0.957 53 D HN 0.237 nan 8.370 nan 0.000 0.484 54 V N 0.591 120.532 119.914 0.046 0.000 2.407 54 V HA -0.172 3.848 4.120 -0.167 0.000 0.245 54 V C 2.342 178.415 176.094 -0.035 0.000 1.041 54 V CA 1.259 63.589 62.300 0.049 0.000 1.040 54 V CB -0.385 31.526 31.823 0.147 0.000 0.671 54 V HN 0.146 nan 8.190 nan 0.000 0.455 55 Q N 0.049 119.823 119.800 -0.044 0.000 2.181 55 Q HA -0.166 4.073 4.340 -0.167 0.000 0.205 55 Q C 2.307 178.238 176.000 -0.115 0.000 0.980 55 Q CA 1.635 57.373 55.803 -0.107 0.000 0.862 55 Q CB -0.388 28.310 28.738 -0.067 0.000 0.905 55 Q HN 0.671 nan 8.270 nan 0.000 0.429 56 A N 0.226 123.006 122.820 -0.066 0.000 2.070 56 A HA -0.100 4.119 4.320 -0.167 0.000 0.220 56 A C 2.200 179.723 177.584 -0.102 0.000 1.159 56 A CA 0.854 52.856 52.037 -0.059 0.000 0.656 56 A CB -0.378 18.616 19.000 -0.009 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.901 118.940 119.914 -0.123 0.000 2.594 57 V HA -0.303 3.716 4.120 -0.167 0.000 0.253 57 V C 2.297 178.233 176.094 -0.263 0.000 1.069 57 V CA 1.810 64.017 62.300 -0.154 0.000 1.082 57 V CB -1.095 30.660 31.823 -0.113 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.802 119.178 118.600 -0.374 0.000 2.443 58 c HA -0.026 4.443 4.570 -0.167 0.000 0.290 58 c C 2.329 175.988 174.090 -0.719 0.000 1.476 58 c CA 1.097 56.993 56.329 -0.722 0.000 1.772 58 c CB -1.683 40.463 42.510 -0.607 0.000 1.714 58 c HN 0.733 nan 8.230 nan 0.000 0.562 59 S N -1.685 113.808 115.700 -0.345 0.000 2.754 59 S HA 0.253 4.622 4.470 -0.167 0.000 0.247 59 S C 0.197 174.764 174.600 -0.055 0.000 1.031 59 S CA -0.449 57.655 58.200 -0.161 0.000 1.014 59 S CB 0.035 63.201 63.200 -0.056 0.000 0.918 59 S HN 0.691 nan 8.310 nan 0.000 0.519 60 Q N 1.321 121.044 119.800 -0.127 0.000 3.042 60 Q HA 0.409 4.648 4.340 -0.167 0.000 0.201 60 Q C -0.437 175.496 176.000 -0.112 0.000 1.156 60 Q CA -0.901 54.730 55.803 -0.286 0.000 0.440 60 Q CB 0.329 28.656 28.738 -0.685 0.000 5.406 60 Q HN 0.256 nan 8.270 nan 0.000 0.316 61 K N 2.413 122.602 120.400 -0.351 0.000 2.378 61 K HA 0.035 4.254 4.320 -0.167 0.000 0.288 61 K C -0.574 176.021 176.600 -0.009 0.000 1.057 61 K CA 0.095 56.344 56.287 -0.064 0.000 0.971 61 K CB 0.105 32.556 32.500 -0.081 0.000 0.975 61 K HN 0.400 nan 8.250 nan 0.000 0.475 62 N N 3.769 122.453 118.700 -0.027 0.000 2.470 62 N HA 0.122 4.762 4.740 -0.167 0.000 0.268 62 N C -0.777 174.572 175.510 -0.269 0.000 1.136 62 N CA -0.473 52.359 53.050 -0.362 0.000 0.961 62 N CB 0.734 39.072 38.487 -0.248 0.000 1.067 62 N HN 0.329 nan 8.380 nan 0.000 0.468 63 V N 0.277 119.988 119.914 -0.338 0.000 3.159 63 V HA 0.789 4.809 4.120 -0.167 0.000 0.308 63 V C -0.255 175.721 176.094 -0.197 0.000 1.190 63 V CA -1.243 60.935 62.300 -0.203 0.000 1.037 63 V CB 1.009 32.741 31.823 -0.152 0.000 1.060 63 V HN 0.685 nan 8.190 nan 0.000 0.437 64 A N 0.971 123.714 122.820 -0.128 0.000 2.401 64 A HA 0.581 4.801 4.320 -0.167 0.000 0.259 64 A C 0.509 178.041 177.584 -0.087 0.000 1.103 64 A CA -0.113 51.864 52.037 -0.100 0.000 0.789 64 A CB -0.167 18.793 19.000 -0.068 0.000 1.035 64 A HN 1.212 nan 8.150 nan 0.000 0.491 65 c N 1.599 120.156 118.600 -0.071 0.000 2.705 65 c HA 0.143 4.613 4.570 -0.167 0.000 0.365 65 c C 2.161 176.236 174.090 -0.025 0.000 1.353 65 c CA -0.455 55.851 56.329 -0.039 0.000 2.339 65 c CB 0.049 42.548 42.510 -0.018 0.000 2.576 65 c HN 1.033 nan 8.230 nan 0.000 0.716 66 K N 1.402 121.802 120.400 -0.001 0.000 2.103 66 K HA -0.156 4.063 4.320 -0.167 0.000 0.207 66 K C 1.613 178.212 176.600 -0.002 0.000 1.048 66 K CA 1.806 58.095 56.287 0.003 0.000 0.930 66 K CB -0.211 32.304 32.500 0.026 0.000 0.716 66 K HN 0.773 nan 8.250 nan 0.000 0.444 67 N N -0.499 118.197 118.700 -0.006 0.000 2.461 67 N HA -0.044 4.595 4.740 -0.167 0.000 0.188 67 N C 1.007 176.503 175.510 -0.023 0.000 1.134 67 N CA 1.260 54.300 53.050 -0.017 0.000 0.878 67 N CB 0.616 39.085 38.487 -0.031 0.000 0.972 67 N HN 0.279 nan 8.380 nan 0.000 0.456 68 G N -0.640 108.145 108.800 -0.026 0.000 2.259 68 G HA2 -0.271 3.589 3.960 -0.167 0.000 0.217 68 G HA3 -0.271 3.589 3.960 -0.167 0.000 0.217 68 G C -0.162 174.716 174.900 -0.035 0.000 1.001 68 G CA 0.001 45.083 45.100 -0.029 0.000 0.627 68 G HN 0.481 nan 8.290 nan 0.000 0.501 69 Q N 0.755 120.533 119.800 -0.037 0.000 2.428 69 Q HA 0.390 4.630 4.340 -0.167 0.000 0.276 69 Q C 1.410 177.379 176.000 -0.052 0.000 1.059 69 Q CA 1.143 56.923 55.803 -0.038 0.000 0.923 69 Q CB 0.445 29.161 28.738 -0.038 0.000 1.283 69 Q HN 0.539 nan 8.270 nan 0.000 0.447 70 T N -2.509 112.016 114.554 -0.050 0.000 3.174 70 T HA 0.054 4.304 4.350 -0.167 0.000 0.269 70 T C 0.401 175.038 174.700 -0.104 0.000 1.017 70 T CA -0.421 61.631 62.100 -0.081 0.000 0.899 70 T CB -0.072 68.757 68.868 -0.065 0.000 1.077 70 T HN 0.608 nan 8.240 nan 0.000 0.552 71 N N 0.571 119.240 118.700 -0.052 0.000 2.378 71 N HA 0.146 4.785 4.740 -0.167 0.000 0.243 71 N C -0.428 175.044 175.510 -0.064 0.000 1.137 71 N CA -0.457 52.609 53.050 0.027 0.000 0.862 71 N CB -0.784 37.794 38.487 0.152 0.000 1.116 71 N HN 0.289 nan 8.380 nan 0.000 0.499 72 c N 0.508 118.941 118.600 -0.278 0.000 2.365 72 c HA 0.600 5.070 4.570 -0.167 0.000 0.349 72 c C -0.659 173.064 174.090 -0.612 0.000 1.191 72 c CA -0.360 55.815 56.329 -0.256 0.000 2.114 72 c CB -0.166 42.252 42.510 -0.153 0.000 2.367 72 c HN 0.440 nan 8.230 nan 0.000 0.530 73 Y N 0.785 121.011 120.300 -0.124 0.000 2.492 73 Y HA 0.473 4.922 4.550 -0.168 0.000 0.346 73 Y C -0.082 175.714 175.900 -0.174 0.000 0.997 73 Y CA -0.530 57.486 58.100 -0.140 0.000 1.025 73 Y CB 1.216 39.589 38.460 -0.146 0.000 1.263 73 Y HN 0.569 nan 8.280 nan 0.000 0.454 74 Q N 2.088 121.852 119.800 -0.060 0.000 2.312 74 Q HA 0.487 4.726 4.340 -0.167 0.000 0.263 74 Q C -0.754 175.164 176.000 -0.138 0.000 0.995 74 Q CA -0.854 54.890 55.803 -0.097 0.000 0.853 74 Q CB 1.707 30.378 28.738 -0.112 0.000 1.300 74 Q HN 0.839 nan 8.270 nan 0.000 0.448 75 S N 2.842 118.512 115.700 -0.049 0.000 2.549 75 S HA 0.069 4.438 4.470 -0.167 0.000 0.283 75 S C 0.450 175.114 174.600 0.107 0.000 1.320 75 S CA -0.317 57.867 58.200 -0.026 0.000 1.058 75 S CB 0.272 63.508 63.200 0.061 0.000 0.882 75 S HN 0.637 nan 8.310 nan 0.000 0.498 76 Y N 1.940 122.333 120.300 0.154 0.000 2.352 76 Y HA 0.087 4.537 4.550 -0.168 0.000 0.292 76 Y C 1.470 177.528 175.900 0.263 0.000 1.136 76 Y CA 0.306 58.502 58.100 0.159 0.000 1.227 76 Y CB -0.401 38.115 38.460 0.093 0.000 0.991 76 Y HN 0.568 nan 8.280 nan 0.000 0.545 77 S N -0.803 115.090 115.700 0.322 0.000 2.621 77 S HA 0.413 4.782 4.470 -0.167 0.000 0.302 77 S C 0.124 174.627 174.600 -0.162 0.000 1.093 77 S CA -0.835 57.432 58.200 0.111 0.000 1.017 77 S CB 1.450 64.701 63.200 0.085 0.000 1.077 77 S HN 0.252 nan 8.310 nan 0.000 0.517 78 T N 0.117 114.465 114.554 -0.343 0.000 2.868 78 T HA 0.653 4.903 4.350 -0.167 0.000 0.292 78 T C -0.209 174.418 174.700 -0.123 0.000 1.028 78 T CA -0.518 61.355 62.100 -0.379 0.000 1.059 78 T CB 0.126 68.812 68.868 -0.303 0.000 0.991 78 T HN 0.482 nan 8.240 nan 0.000 0.531 79 M N 1.524 121.088 119.600 -0.060 0.000 2.572 79 M HA 0.388 4.768 4.480 -0.167 0.000 0.299 79 M C -0.016 176.307 176.300 0.038 0.000 1.205 79 M CA -0.938 54.370 55.300 0.013 0.000 0.876 79 M CB 2.654 35.284 32.600 0.051 0.000 1.728 79 M HN 0.758 nan 8.290 nan 0.000 0.458 80 S N 3.098 118.838 115.700 0.068 0.000 2.481 80 S HA 0.621 4.990 4.470 -0.167 0.000 0.276 80 S C -0.688 174.013 174.600 0.169 0.000 1.247 80 S CA -0.605 57.657 58.200 0.102 0.000 1.053 80 S CB -0.319 62.944 63.200 0.104 0.000 0.925 80 S HN 0.547 nan 8.310 nan 0.000 0.491 81 I N 1.672 122.332 120.570 0.151 0.000 2.969 81 I HA 0.670 4.739 4.170 -0.167 0.000 0.307 81 I C -0.802 175.395 176.117 0.133 0.000 1.149 81 I CA -0.799 60.566 61.300 0.109 0.000 1.008 81 I CB 2.448 40.478 38.000 0.050 0.000 1.232 81 I HN 0.321 nan 8.210 nan 0.000 0.435 82 T N 2.186 116.808 114.554 0.114 0.000 2.809 82 T HA 0.265 4.514 4.350 -0.167 0.000 0.284 82 T C -1.032 173.738 174.700 0.117 0.000 0.992 82 T CA -0.271 61.916 62.100 0.145 0.000 0.957 82 T CB 0.989 69.983 68.868 0.209 0.000 0.942 82 T HN 0.672 nan 8.240 nan 0.000 0.439 83 D N 2.490 122.940 120.400 0.084 0.000 2.274 83 D HA 0.269 4.808 4.640 -0.167 0.000 0.239 83 D C -0.714 175.652 176.300 0.110 0.000 1.104 83 D CA -0.366 53.667 54.000 0.055 0.000 0.840 83 D CB 0.869 41.698 40.800 0.048 0.000 1.100 83 D HN 0.461 nan 8.370 nan 0.000 0.477 84 c N 4.539 123.199 118.600 0.100 0.000 2.281 84 c HA 0.547 5.016 4.570 -0.167 0.000 0.323 84 c C 0.242 174.451 174.090 0.198 0.000 1.270 84 c CA -0.781 55.636 56.329 0.147 0.000 1.559 84 c CB 0.222 42.766 42.510 0.056 0.000 2.239 84 c HN 0.592 nan 8.230 nan 0.000 0.488 85 R N 1.891 122.560 120.500 0.283 0.000 2.513 85 R HA 0.324 4.564 4.340 -0.167 0.000 0.301 85 R C -0.260 176.175 176.300 0.225 0.000 0.968 85 R CA -0.262 55.987 56.100 0.248 0.000 0.872 85 R CB 0.864 31.243 30.300 0.132 0.000 1.177 85 R HN 0.812 nan 8.270 nan 0.000 0.444 86 E N 1.615 121.870 120.200 0.093 0.000 2.442 86 E HA -0.022 4.227 4.350 -0.167 0.000 0.262 86 E C -0.310 176.208 176.600 -0.136 0.000 1.004 86 E CA 0.661 56.898 56.400 -0.271 0.000 0.928 86 E CB 0.684 30.256 29.700 -0.213 0.000 0.937 86 E HN 0.682 nan 8.360 nan 0.000 0.446 87 T N -0.224 114.225 114.554 -0.176 0.000 2.923 87 T HA 0.374 4.623 4.350 -0.167 0.000 0.281 87 T C 1.273 175.928 174.700 -0.075 0.000 0.995 87 T CA -0.385 61.667 62.100 -0.081 0.000 0.985 87 T CB 1.594 70.427 68.868 -0.059 0.000 1.114 87 T HN 0.433 nan 8.240 nan 0.000 0.548 88 G N 0.137 108.912 108.800 -0.041 0.000 2.448 88 G HA2 -0.107 3.753 3.960 -0.167 0.000 0.219 88 G HA3 -0.107 3.753 3.960 -0.167 0.000 0.219 88 G C 1.375 176.254 174.900 -0.036 0.000 1.127 88 G CA 0.542 45.622 45.100 -0.032 0.000 0.766 88 G HN 0.688 nan 8.290 nan 0.000 0.552 89 S N -0.162 115.512 115.700 -0.043 0.000 2.593 89 S HA 0.209 4.578 4.470 -0.167 0.000 0.217 89 S C 1.152 175.718 174.600 -0.057 0.000 0.966 89 S CA -0.212 57.964 58.200 -0.040 0.000 0.914 89 S CB 0.144 63.325 63.200 -0.033 0.000 0.776 89 S HN 0.280 nan 8.310 nan 0.000 0.523 90 S N 2.578 118.226 115.700 -0.087 0.000 2.516 90 S HA 0.248 4.618 4.470 -0.167 0.000 0.282 90 S C -0.272 174.295 174.600 -0.056 0.000 1.286 90 S CA -0.126 58.005 58.200 -0.115 0.000 1.066 90 S CB 0.158 63.231 63.200 -0.211 0.000 0.884 90 S HN 0.365 nan 8.310 nan 0.000 0.491 91 K N 4.791 125.172 120.400 -0.033 0.000 2.652 91 K HA 0.129 4.349 4.320 -0.167 0.000 0.249 91 K C -1.425 175.194 176.600 0.032 0.000 0.986 91 K CA -0.683 55.612 56.287 0.012 0.000 0.867 91 K CB 0.806 33.306 32.500 0.001 0.000 1.201 91 K HN 0.726 nan 8.250 nan 0.000 0.450 92 Y N 6.023 126.310 120.300 -0.022 0.000 2.811 92 Y HA -0.012 4.437 4.550 -0.168 0.000 0.334 92 Y C -1.333 174.564 175.900 -0.005 0.000 1.247 92 Y CA -0.431 57.664 58.100 -0.008 0.000 1.526 92 Y CB 0.876 39.335 38.460 -0.001 0.000 1.284 92 Y HN 0.538 nan 8.280 nan 0.000 0.586 93 P HA -0.027 nan 4.420 nan 0.000 0.249 93 P C -0.751 176.306 177.300 -0.406 0.000 1.229 93 P CA 0.594 63.069 63.100 -1.042 0.000 0.788 93 P CB 0.311 31.508 31.700 -0.838 0.000 1.072 94 N N 0.769 119.343 118.700 -0.210 0.000 3.034 94 N HA 0.097 4.737 4.740 -0.167 0.000 0.265 94 N C -0.177 175.293 175.510 -0.066 0.000 1.166 94 N CA -0.121 52.865 53.050 -0.107 0.000 1.081 94 N CB -0.196 38.244 38.487 -0.079 0.000 1.378 94 N HN 0.120 nan 8.380 nan 0.000 0.520 95 c N 1.124 119.704 118.600 -0.033 0.000 2.644 95 c HA 0.595 5.064 4.570 -0.167 0.000 0.417 95 c C 1.098 175.132 174.090 -0.094 0.000 1.304 95 c CA -0.724 55.579 56.329 -0.043 0.000 2.035 95 c CB -0.544 42.047 42.510 0.135 0.000 2.673 95 c HN 0.607 nan 8.230 nan 0.000 0.602 96 A N 2.809 125.441 122.820 -0.313 0.000 2.414 96 A HA 0.855 5.074 4.320 -0.167 0.000 0.306 96 A C -1.435 175.853 177.584 -0.493 0.000 1.054 96 A CA -0.377 51.529 52.037 -0.217 0.000 0.724 96 A CB 0.782 19.710 19.000 -0.120 0.000 1.267 96 A HN 0.809 nan 8.150 nan 0.000 0.418 97 Y N 0.315 120.632 120.300 0.027 0.000 2.545 97 Y HA 0.608 5.061 4.550 -0.162 0.000 0.348 97 Y C 0.093 176.020 175.900 0.045 0.000 1.002 97 Y CA -0.887 57.237 58.100 0.041 0.000 1.039 97 Y CB 2.214 40.708 38.460 0.056 0.000 1.271 97 Y HN 0.668 nan 8.280 nan 0.000 0.467 98 K N 0.801 121.319 120.400 0.197 0.000 2.183 98 K HA 0.487 4.707 4.320 -0.167 0.000 0.274 98 K C -1.059 175.640 176.600 0.165 0.000 1.009 98 K CA -0.185 56.183 56.287 0.135 0.000 0.888 98 K CB 1.052 33.607 32.500 0.092 0.000 1.078 98 K HN 0.623 nan 8.250 nan 0.000 0.459 99 T N 3.881 118.519 114.554 0.140 0.000 2.767 99 T HA 0.377 4.627 4.350 -0.167 0.000 0.288 99 T C -0.875 173.879 174.700 0.091 0.000 0.963 99 T CA -0.440 61.746 62.100 0.143 0.000 1.019 99 T CB 0.970 69.929 68.868 0.151 0.000 0.923 99 T HN 0.621 nan 8.240 nan 0.000 0.468 100 T N 4.482 119.086 114.554 0.084 0.000 2.881 100 T HA 0.341 4.591 4.350 -0.167 0.000 0.291 100 T C -0.286 174.437 174.700 0.039 0.000 0.990 100 T CA -0.805 61.327 62.100 0.053 0.000 0.976 100 T CB 1.412 70.314 68.868 0.057 0.000 0.970 100 T HN 0.486 nan 8.240 nan 0.000 0.438 101 Q N 1.467 121.273 119.800 0.011 0.000 2.259 101 Q HA 0.767 5.007 4.340 -0.167 0.000 0.246 101 Q C -0.406 175.602 176.000 0.014 0.000 0.920 101 Q CA -0.736 55.064 55.803 -0.005 0.000 0.895 101 Q CB 1.609 30.321 28.738 -0.043 0.000 1.220 101 Q HN 0.823 nan 8.270 nan 0.000 0.439 102 A N 2.370 125.205 122.820 0.026 0.000 2.610 102 A HA 0.607 4.827 4.320 -0.167 0.000 0.291 102 A C -1.570 176.033 177.584 0.032 0.000 1.086 102 A CA -0.802 51.253 52.037 0.029 0.000 0.677 102 A CB 1.607 20.632 19.000 0.042 0.000 1.278 102 A HN 0.736 nan 8.150 nan 0.000 0.414 103 N N 0.180 118.892 118.700 0.021 0.000 2.576 103 N HA 0.548 5.188 4.740 -0.167 0.000 0.269 103 N C -1.059 174.446 175.510 -0.008 0.000 1.058 103 N CA -0.225 52.828 53.050 0.006 0.000 0.860 103 N CB 1.113 39.595 38.487 -0.008 0.000 1.249 103 N HN 0.591 nan 8.380 nan 0.000 0.525 104 K N 0.411 120.807 120.400 -0.008 0.000 2.469 104 K HA 0.403 4.623 4.320 -0.167 0.000 0.268 104 K C -1.057 175.510 176.600 -0.055 0.000 1.027 104 K CA -0.889 55.393 56.287 -0.008 0.000 0.893 104 K CB 1.575 34.120 32.500 0.075 0.000 1.460 104 K HN 0.395 nan 8.250 nan 0.000 0.449 105 H N 1.323 120.422 119.070 0.049 0.000 2.652 105 H HA 0.242 4.700 4.556 -0.163 0.000 0.349 105 H C 0.002 175.340 175.328 0.017 0.000 1.099 105 H CA 0.033 56.100 56.048 0.031 0.000 1.417 105 H CB 0.721 30.491 29.762 0.014 0.000 1.457 105 H HN 0.463 nan 8.280 nan 0.000 0.568 106 I N 0.115 120.745 120.570 0.101 0.000 2.607 106 I HA 0.531 4.601 4.170 -0.167 0.000 0.305 106 I C -0.573 175.443 176.117 -0.167 0.000 0.995 106 I CA -0.936 60.343 61.300 -0.035 0.000 1.148 106 I CB 1.690 39.713 38.000 0.038 0.000 1.323 106 I HN 0.314 nan 8.210 nan 0.000 0.461 107 I N 5.486 125.821 120.570 -0.391 0.000 2.447 107 I HA 0.518 4.587 4.170 -0.167 0.000 0.287 107 I C -0.472 175.353 176.117 -0.488 0.000 1.023 107 I CA -0.861 60.243 61.300 -0.327 0.000 1.083 107 I CB 1.982 39.838 38.000 -0.241 0.000 1.245 107 I HN 0.585 nan 8.210 nan 0.000 0.434 108 V N 2.568 122.305 119.914 -0.295 0.000 3.001 108 V HA 0.950 4.970 4.120 -0.167 0.000 0.314 108 V C -0.232 175.801 176.094 -0.102 0.000 1.099 108 V CA -0.811 61.328 62.300 -0.269 0.000 0.989 108 V CB 1.795 33.463 31.823 -0.259 0.000 1.040 108 V HN 0.729 nan 8.190 nan 0.000 0.434 109 A N 1.206 124.006 122.820 -0.033 0.000 2.292 109 A HA 0.775 4.995 4.320 -0.167 0.000 0.319 109 A C -0.173 177.352 177.584 -0.098 0.000 1.206 109 A CA -0.357 51.699 52.037 0.031 0.000 0.835 109 A CB 0.531 19.623 19.000 0.153 0.000 1.164 109 A HN 1.137 nan 8.150 nan 0.000 0.505 110 c N 1.511 120.018 118.600 -0.155 0.000 2.435 110 c HA 0.854 5.323 4.570 -0.167 0.000 0.333 110 c C 0.196 174.019 174.090 -0.446 0.000 1.202 110 c CA -0.422 55.595 56.329 -0.521 0.000 1.830 110 c CB 0.709 42.557 42.510 -1.104 0.000 2.326 110 c HN 0.963 nan 8.230 nan 0.000 0.507 111 E N 0.030 120.006 120.200 -0.373 0.000 2.423 111 E HA 0.589 4.838 4.350 -0.167 0.000 0.280 111 E C -0.188 176.459 176.600 0.079 0.000 1.030 111 E CA -0.211 56.189 56.400 -0.000 0.000 0.812 111 E CB 2.207 31.922 29.700 0.025 0.000 1.313 111 E HN 1.265 nan 8.360 nan 0.000 0.456 112 G N 1.744 110.657 108.800 0.187 0.000 2.698 112 G HA2 -0.203 3.657 3.960 -0.167 0.000 0.225 112 G HA3 -0.203 3.657 3.960 -0.167 0.000 0.225 112 G C -0.941 174.053 174.900 0.157 0.000 1.345 112 G CA -0.264 44.913 45.100 0.128 0.000 0.871 112 G HN 0.545 nan 8.290 nan 0.000 0.540 113 N N 0.932 119.683 118.700 0.084 0.000 2.549 113 N HA 0.421 5.061 4.740 -0.167 0.000 0.290 113 N C -2.074 173.459 175.510 0.040 0.000 1.122 113 N CA -0.825 52.263 53.050 0.063 0.000 0.885 113 N CB 1.633 40.140 38.487 0.033 0.000 1.455 113 N HN 0.742 nan 8.380 nan 0.000 0.521 114 P HA 0.019 nan 4.420 nan 0.000 0.268 114 P C -0.869 176.486 177.300 0.092 0.000 1.208 114 P CA -0.004 63.126 63.100 0.050 0.000 0.777 114 P CB 0.585 32.300 31.700 0.024 0.000 0.875 115 Y N 2.747 123.008 120.300 -0.065 0.000 2.624 115 Y HA 0.304 4.754 4.550 -0.165 0.000 0.354 115 Y C 0.241 176.067 175.900 -0.122 0.000 1.051 115 Y CA -0.575 57.472 58.100 -0.088 0.000 1.377 115 Y CB -0.340 38.056 38.460 -0.107 0.000 1.168 115 Y HN 0.229 nan 8.280 nan 0.000 0.525 116 V N 4.330 124.097 119.914 -0.246 0.000 3.074 116 V HA 0.751 4.770 4.120 -0.167 0.000 0.314 116 V C -2.898 172.939 176.094 -0.428 0.000 1.117 116 V CA -3.398 58.723 62.300 -0.299 0.000 1.014 116 V CB 1.983 33.707 31.823 -0.164 0.000 1.057 116 V HN 0.457 nan 8.190 nan 0.000 0.438 117 P HA 0.292 nan 4.420 nan 0.000 0.271 117 P C 0.411 177.332 177.300 -0.631 0.000 1.216 117 P CA 0.250 62.901 63.100 -0.747 0.000 0.771 117 P CB 1.033 31.935 31.700 -1.330 0.000 0.864 118 V N -0.425 119.304 119.914 -0.308 0.000 3.451 118 V HA 0.390 4.410 4.120 -0.167 0.000 0.288 118 V C -0.112 176.165 176.094 0.306 0.000 1.502 118 V CA 0.200 62.513 62.300 0.022 0.000 1.026 118 V CB -0.759 31.077 31.823 0.022 0.000 0.840 118 V HN 0.607 nan 8.190 nan 0.000 0.437 119 H N -0.283 118.898 119.070 0.184 0.000 3.086 119 H HA 0.581 5.039 4.556 -0.164 0.000 0.353 119 H C -2.069 173.406 175.328 0.245 0.000 1.134 119 H CA -0.856 55.352 56.048 0.267 0.000 1.248 119 H CB 1.824 31.653 29.762 0.111 0.000 1.878 119 H HN 0.124 nan 8.280 nan 0.000 0.527 120 F N 4.416 124.010 119.950 -0.593 0.000 2.411 120 F HA 0.238 4.668 4.527 -0.162 0.000 0.355 120 F C 0.467 175.728 175.800 -0.898 0.000 1.117 120 F CA -0.139 57.467 58.000 -0.657 0.000 1.139 120 F CB 1.106 39.500 39.000 -1.011 0.000 1.120 120 F HN 0.812 nan 8.300 nan 0.000 0.493 121 D N 3.468 123.354 120.400 -0.858 0.000 2.259 121 D HA 0.406 4.946 4.640 -0.167 0.000 0.216 121 D C -0.316 175.859 176.300 -0.207 0.000 0.961 121 D CA 1.129 54.908 54.000 -0.369 0.000 0.878 121 D CB 0.487 41.200 40.800 -0.145 0.000 1.009 121 D HN 0.625 nan 8.370 nan 0.000 0.490 122 A N -1.130 121.428 122.820 -0.437 0.000 2.522 122 A HA 0.547 4.766 4.320 -0.167 0.000 0.291 122 A C -1.460 176.055 177.584 -0.114 0.000 1.039 122 A CA -0.325 51.657 52.037 -0.091 0.000 0.643 122 A CB 0.586 19.561 19.000 -0.041 0.000 1.310 122 A HN 0.162 nan 8.150 nan 0.000 0.436 123 S N -0.375 115.398 115.700 0.122 0.000 2.500 123 S HA 0.875 5.245 4.470 -0.167 0.000 0.301 123 S C -0.149 174.510 174.600 0.097 0.000 1.092 123 S CA 0.005 58.291 58.200 0.144 0.000 1.030 123 S CB 1.052 64.405 63.200 0.255 0.000 1.031 123 S HN 2.265 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.020 4.120 -0.167 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556