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 2okd_1_C DATA FIRST_RESID 7 DATA SEQUENCE NSPVRFVKET NRAKSPTRQS PGAAGYDLYS AYDYTIPPGE RQLIKTDISM DATA SEQUENCE SMPKFCYGRI APRSGLSLKG IDIGGGVIDE DYRGNIGVIL INNGKCTFNV DATA SEQUENCE NTGDRIAQLI YQRIYYPELE EVQSL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.503 175.510 -0.012 0.000 1.280 7 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 7 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 8 S N -0.414 115.278 115.700 -0.014 0.000 2.719 8 S HA 0.700 5.171 4.470 0.000 0.000 0.285 8 S C -2.302 172.281 174.600 -0.029 0.000 1.137 8 S CA -0.966 57.226 58.200 -0.014 0.000 1.012 8 S CB 0.213 63.409 63.200 -0.006 0.000 1.134 8 S HN -0.008 nan 8.310 nan 0.000 0.544 9 P HA 0.336 nan 4.420 nan 0.000 0.268 9 P C -1.283 175.996 177.300 -0.035 0.000 1.205 9 P CA -0.487 62.601 63.100 -0.020 0.000 0.771 9 P CB 0.266 31.966 31.700 0.001 0.000 0.858 10 V N 4.447 124.329 119.914 -0.053 0.000 2.406 10 V HA 0.195 4.315 4.120 0.000 0.000 0.272 10 V C 0.826 176.956 176.094 0.060 0.000 1.043 10 V CA -0.375 61.898 62.300 -0.045 0.000 0.915 10 V CB 0.337 32.060 31.823 -0.166 0.000 0.988 10 V HN 0.466 nan 8.190 nan 0.000 0.466 11 R N 5.044 125.572 120.500 0.047 0.000 2.340 11 R HA 0.536 4.876 4.340 0.000 0.000 0.300 11 R C -0.639 175.736 176.300 0.125 0.000 1.069 11 R CA -0.154 55.965 56.100 0.033 0.000 0.984 11 R CB 0.831 31.117 30.300 -0.023 0.000 1.003 11 R HN 0.698 nan 8.270 nan 0.000 0.459 12 F N -0.624 119.330 119.950 0.006 0.000 2.563 12 F HA 0.662 5.190 4.527 0.001 0.000 0.316 12 F C -1.050 174.761 175.800 0.018 0.000 1.076 12 F CA -1.352 56.660 58.000 0.019 0.000 0.921 12 F CB 1.129 40.151 39.000 0.037 0.000 1.209 12 F HN 0.048 nan 8.300 nan 0.000 0.462 13 V N 2.865 122.848 119.914 0.116 0.000 2.459 13 V HA 0.357 4.477 4.120 0.000 0.000 0.295 13 V C -0.361 175.830 176.094 0.161 0.000 1.029 13 V CA -1.130 61.186 62.300 0.028 0.000 0.874 13 V CB 1.791 33.620 31.823 0.010 0.000 0.985 13 V HN 0.736 nan 8.190 nan 0.000 0.438 14 K N 3.872 124.344 120.400 0.120 0.000 2.285 14 K HA 0.255 4.575 4.320 0.000 0.000 0.286 14 K C 0.503 177.153 176.600 0.083 0.000 1.072 14 K CA -0.416 55.955 56.287 0.141 0.000 0.913 14 K CB 1.229 33.805 32.500 0.127 0.000 1.067 14 K HN 0.552 nan 8.250 nan 0.000 0.479 15 E N 0.880 121.135 120.200 0.092 0.000 2.106 15 E HA -0.088 4.262 4.350 0.000 0.000 0.192 15 E C 1.123 177.766 176.600 0.070 0.000 0.984 15 E CA 1.129 57.575 56.400 0.076 0.000 0.806 15 E CB 0.164 29.919 29.700 0.091 0.000 0.750 15 E HN 0.765 nan 8.360 nan 0.000 0.458 16 T N -1.123 113.475 114.554 0.073 0.000 2.804 16 T HA 0.220 4.570 4.350 0.000 0.000 0.290 16 T C 0.644 175.362 174.700 0.031 0.000 1.099 16 T CA -0.516 61.618 62.100 0.057 0.000 1.011 16 T CB 1.043 69.961 68.868 0.083 0.000 1.291 16 T HN -0.106 nan 8.240 nan 0.000 0.523 17 N N 0.169 118.879 118.700 0.017 0.000 2.573 17 N HA -0.058 4.683 4.740 0.000 0.000 0.187 17 N C 1.321 176.814 175.510 -0.028 0.000 1.107 17 N CA 0.475 53.525 53.050 -0.000 0.000 0.918 17 N CB -0.505 37.981 38.487 -0.001 0.000 0.966 17 N HN 0.614 nan 8.380 nan 0.000 0.448 18 R N -0.145 120.321 120.500 -0.057 0.000 2.161 18 R HA 0.263 4.603 4.340 0.000 0.000 0.213 18 R C 0.578 176.812 176.300 -0.110 0.000 1.055 18 R CA 0.466 56.486 56.100 -0.133 0.000 0.996 18 R CB -0.002 30.120 30.300 -0.297 0.000 0.901 18 R HN 0.212 nan 8.270 nan 0.000 0.456 19 A N 2.050 124.842 122.820 -0.045 0.000 2.498 19 A HA 0.114 4.434 4.320 0.000 0.000 0.239 19 A C -0.332 177.255 177.584 0.005 0.000 1.068 19 A CA 0.293 52.337 52.037 0.011 0.000 0.766 19 A CB 0.253 19.298 19.000 0.076 0.000 1.003 19 A HN 0.123 nan 8.150 nan 0.000 0.497 20 K N 1.656 122.056 120.400 -0.000 0.000 2.221 20 K HA 0.398 4.718 4.320 0.000 0.000 0.258 20 K C -0.387 176.222 176.600 0.016 0.000 0.944 20 K CA -0.369 55.865 56.287 -0.089 0.000 0.823 20 K CB 1.752 33.987 32.500 -0.440 0.000 1.113 20 K HN 0.661 nan 8.250 nan 0.000 0.431 21 S N 4.013 119.724 115.700 0.019 0.000 2.544 21 S HA 0.063 4.533 4.470 0.000 0.000 0.290 21 S C -2.245 172.343 174.600 -0.020 0.000 1.276 21 S CA -0.903 57.270 58.200 -0.045 0.000 1.075 21 S CB -0.168 63.109 63.200 0.128 0.000 0.849 21 S HN 0.363 nan 8.310 nan 0.000 0.494 22 P HA 0.171 nan 4.420 nan 0.000 0.268 22 P C -0.312 177.075 177.300 0.144 0.000 1.205 22 P CA -0.133 62.998 63.100 0.051 0.000 0.771 22 P CB 0.405 32.066 31.700 -0.065 0.000 0.858 23 T N 0.404 115.072 114.554 0.191 0.000 2.903 23 T HA 0.566 4.916 4.350 0.000 0.000 0.299 23 T C -0.417 174.252 174.700 -0.052 0.000 1.093 23 T CA -1.212 60.955 62.100 0.111 0.000 1.002 23 T CB 1.568 70.509 68.868 0.122 0.000 1.127 23 T HN 0.152 nan 8.240 nan 0.000 0.488 24 R N 1.495 121.874 120.500 -0.202 0.000 2.265 24 R HA 0.299 4.639 4.340 0.000 0.000 0.319 24 R C 1.486 177.706 176.300 -0.133 0.000 1.006 24 R CA -0.599 55.325 56.100 -0.295 0.000 0.880 24 R CB 1.106 31.119 30.300 -0.479 0.000 1.077 24 R HN 0.732 nan 8.270 nan 0.000 0.454 25 Q N 0.728 120.467 119.800 -0.103 0.000 2.077 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 25 Q C 0.317 176.286 176.000 -0.052 0.000 0.989 25 Q CA 1.796 57.567 55.803 -0.054 0.000 0.853 25 Q CB 0.142 28.850 28.738 -0.049 0.000 0.907 25 Q HN 0.672 nan 8.270 nan 0.000 0.418 26 S N -1.852 113.805 115.700 -0.071 0.000 2.588 26 S HA 0.313 4.783 4.470 0.000 0.000 0.275 26 S C -2.399 172.159 174.600 -0.070 0.000 1.130 26 S CA -1.385 56.782 58.200 -0.056 0.000 0.855 26 S CB 1.847 65.022 63.200 -0.043 0.000 1.116 26 S HN -0.155 nan 8.310 nan 0.000 0.472 27 P HA 0.046 nan 4.420 nan 0.000 0.223 27 P C 1.015 178.289 177.300 -0.044 0.000 1.144 27 P CA 1.452 64.525 63.100 -0.044 0.000 0.783 27 P CB -0.442 31.243 31.700 -0.024 0.000 0.771 28 G N -1.164 107.609 108.800 -0.044 0.000 3.453 28 G HA2 0.398 4.359 3.960 0.000 0.000 0.263 28 G HA3 0.398 4.359 3.960 0.000 0.000 0.263 28 G C 0.472 175.343 174.900 -0.049 0.000 1.060 28 G CA 0.161 45.238 45.100 -0.038 0.000 0.793 28 G HN 0.419 nan 8.290 nan 0.000 0.532 29 A N 0.217 122.992 122.820 -0.075 0.000 2.462 29 A HA 0.636 4.957 4.320 0.000 0.000 0.243 29 A C 1.736 179.268 177.584 -0.087 0.000 1.076 29 A CA 0.492 52.476 52.037 -0.088 0.000 0.773 29 A CB 0.722 19.649 19.000 -0.123 0.000 1.010 29 A HN 0.715 nan 8.150 nan 0.000 0.493 30 A N 2.293 125.074 122.820 -0.065 0.000 1.898 30 A HA 0.395 4.715 4.320 0.000 0.000 0.216 30 A C 1.280 178.851 177.584 -0.022 0.000 1.181 30 A CA 1.787 53.801 52.037 -0.038 0.000 0.620 30 A CB -0.570 18.408 19.000 -0.037 0.000 0.819 30 A HN 1.691 nan 8.150 nan 0.000 0.442 31 G N -3.192 105.572 108.800 -0.061 0.000 2.798 31 G HA2 0.527 4.487 3.960 0.000 0.000 0.286 31 G HA3 0.527 4.487 3.960 0.000 0.000 0.286 31 G C -1.501 173.344 174.900 -0.092 0.000 1.389 31 G CA -0.662 44.440 45.100 0.003 0.000 0.894 31 G HN 0.042 nan 8.290 nan 0.000 0.488 32 Y N 0.806 121.055 120.300 -0.085 0.000 2.328 32 Y HA 0.312 4.862 4.550 0.001 0.000 0.337 32 Y C 0.221 176.039 175.900 -0.136 0.000 1.008 32 Y CA -1.043 57.017 58.100 -0.067 0.000 1.129 32 Y CB 1.256 39.707 38.460 -0.016 0.000 1.185 32 Y HN 0.241 nan 8.280 nan 0.000 0.476 33 D N 4.211 124.576 120.400 -0.059 0.000 2.390 33 D HA 0.221 4.861 4.640 0.000 0.000 0.249 33 D C -0.301 175.756 176.300 -0.405 0.000 1.144 33 D CA 0.221 54.069 54.000 -0.254 0.000 0.880 33 D CB 1.112 41.717 40.800 -0.326 0.000 1.182 33 D HN 0.440 nan 8.370 nan 0.000 0.451 34 L N 2.436 123.407 121.223 -0.421 0.000 2.331 34 L HA 0.423 4.764 4.340 0.000 0.000 0.275 34 L C -0.684 175.908 176.870 -0.463 0.000 1.022 34 L CA -0.904 53.744 54.840 -0.319 0.000 0.812 34 L CB 0.847 42.828 42.059 -0.131 0.000 1.257 34 L HN 0.290 nan 8.230 nan 0.000 0.435 35 Y N -0.077 120.227 120.300 0.007 0.000 2.462 35 Y HA 0.268 4.819 4.550 0.000 0.000 0.346 35 Y C 0.360 176.279 175.900 0.032 0.000 0.976 35 Y CA -0.684 57.426 58.100 0.016 0.000 1.044 35 Y CB 2.197 40.659 38.460 0.003 0.000 1.230 35 Y HN 0.463 nan 8.280 nan 0.000 0.455 36 S N 1.343 117.166 115.700 0.204 0.000 2.516 36 S HA 0.362 4.833 4.470 0.000 0.000 0.282 36 S C 0.885 175.556 174.600 0.118 0.000 1.286 36 S CA 0.127 58.443 58.200 0.194 0.000 1.066 36 S CB 0.443 63.787 63.200 0.240 0.000 0.884 36 S HN 0.857 nan 8.310 nan 0.000 0.491 37 A N 4.775 127.622 122.820 0.045 0.000 2.218 37 A HA 0.359 4.680 4.320 0.000 0.000 0.209 37 A C -0.197 176.928 177.584 -0.766 0.000 1.168 37 A CA 0.395 52.237 52.037 -0.325 0.000 0.804 37 A CB -0.054 18.716 19.000 -0.384 0.000 0.834 37 A HN 0.815 nan 8.150 nan 0.000 0.482 38 Y N -1.088 119.299 120.300 0.143 0.000 2.705 38 Y HA 0.454 5.004 4.550 0.000 0.000 0.332 38 Y C -0.918 174.899 175.900 -0.138 0.000 1.157 38 Y CA -1.788 56.279 58.100 -0.056 0.000 1.091 38 Y CB 1.040 39.373 38.460 -0.212 0.000 1.301 38 Y HN 0.014 nan 8.280 nan 0.000 0.488 39 D N 0.936 121.233 120.400 -0.172 0.000 2.256 39 D HA 0.336 4.976 4.640 0.000 0.000 0.240 39 D C -1.368 174.727 176.300 -0.343 0.000 1.062 39 D CA -0.011 53.902 54.000 -0.146 0.000 0.832 39 D CB 1.310 42.066 40.800 -0.073 0.000 1.135 39 D HN 0.367 nan 8.370 nan 0.000 0.484 40 Y N -0.148 120.179 120.300 0.045 0.000 2.576 40 Y HA 0.388 4.938 4.550 0.000 0.000 0.346 40 Y C 0.381 176.286 175.900 0.009 0.000 1.018 40 Y CA -0.839 57.285 58.100 0.040 0.000 1.050 40 Y CB 2.317 40.816 38.460 0.065 0.000 1.280 40 Y HN 0.016 nan 8.280 nan 0.000 0.474 41 T N 3.735 118.402 114.554 0.188 0.000 2.847 41 T HA 0.584 4.934 4.350 0.000 0.000 0.291 41 T C -0.742 174.039 174.700 0.136 0.000 0.998 41 T CA -0.490 61.677 62.100 0.112 0.000 0.967 41 T CB 0.176 69.083 68.868 0.064 0.000 0.954 41 T HN 0.356 nan 8.240 nan 0.000 0.441 42 I N 5.428 126.086 120.570 0.146 0.000 2.354 42 I HA 0.353 4.523 4.170 0.000 0.000 0.286 42 I C -2.459 173.733 176.117 0.125 0.000 1.007 42 I CA -2.637 58.748 61.300 0.141 0.000 1.167 42 I CB 1.622 39.724 38.000 0.170 0.000 1.320 42 I HN 0.282 nan 8.210 nan 0.000 0.458 43 P HA 0.204 nan 4.420 nan 0.000 0.274 43 P C -2.494 174.842 177.300 0.060 0.000 1.237 43 P CA -1.564 61.576 63.100 0.068 0.000 0.793 43 P CB -0.195 31.534 31.700 0.049 0.000 0.977 44 P HA -0.032 nan 4.420 nan 0.000 0.265 44 P C 0.851 178.164 177.300 0.021 0.000 1.193 44 P CA 1.141 64.261 63.100 0.034 0.000 0.765 44 P CB -0.031 31.687 31.700 0.029 0.000 0.823 45 G N 1.215 110.022 108.800 0.011 0.000 2.159 45 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 45 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 45 G C -0.010 174.894 174.900 0.007 0.000 0.977 45 G CA -0.075 45.028 45.100 0.005 0.000 0.652 45 G HN 0.579 nan 8.290 nan 0.000 0.531 46 E N -0.157 120.051 120.200 0.013 0.000 2.263 46 E HA 0.636 4.986 4.350 0.000 0.000 0.264 46 E C 0.534 177.139 176.600 0.009 0.000 0.923 46 E CA -0.770 55.638 56.400 0.015 0.000 0.802 46 E CB 1.544 31.261 29.700 0.028 0.000 1.228 46 E HN 0.704 nan 8.360 nan 0.000 0.417 47 R N 0.158 120.660 120.500 0.003 0.000 2.803 47 R HA 0.642 4.982 4.340 0.000 0.000 0.276 47 R C -0.769 175.527 176.300 -0.006 0.000 0.978 47 R CA -0.946 55.150 56.100 -0.008 0.000 0.939 47 R CB 1.580 31.867 30.300 -0.020 0.000 1.179 47 R HN 0.304 nan 8.270 nan 0.000 0.472 48 Q N 1.982 121.766 119.800 -0.028 0.000 2.271 48 Q HA 0.286 4.626 4.340 0.000 0.000 0.268 48 Q C -1.929 174.001 176.000 -0.117 0.000 1.021 48 Q CA -0.811 54.959 55.803 -0.055 0.000 0.802 48 Q CB 1.956 30.663 28.738 -0.052 0.000 1.282 48 Q HN 0.704 nan 8.270 nan 0.000 0.431 49 L N 5.255 126.420 121.223 -0.096 0.000 2.456 49 L HA 0.365 4.706 4.340 0.000 0.000 0.277 49 L C -1.046 175.693 176.870 -0.219 0.000 1.124 49 L CA 0.205 54.983 54.840 -0.104 0.000 0.880 49 L CB 0.135 42.174 42.059 -0.034 0.000 1.192 49 L HN 0.625 nan 8.230 nan 0.000 0.463 50 I N 5.194 125.597 120.570 -0.278 0.000 2.396 50 I HA 0.260 4.431 4.170 0.000 0.000 0.292 50 I C 0.318 176.418 176.117 -0.028 0.000 0.999 50 I CA -0.431 60.629 61.300 -0.400 0.000 1.310 50 I CB 1.010 38.813 38.000 -0.329 0.000 1.404 50 I HN 0.592 nan 8.210 nan 0.000 0.496 51 K N 3.585 124.107 120.400 0.205 0.000 2.156 51 K HA 0.316 4.636 4.320 0.000 0.000 0.271 51 K C 0.954 177.717 176.600 0.272 0.000 0.995 51 K CA -0.358 56.099 56.287 0.283 0.000 0.890 51 K CB 1.622 34.359 32.500 0.395 0.000 1.073 51 K HN 0.701 nan 8.250 nan 0.000 0.454 52 T N -2.174 112.495 114.554 0.191 0.000 3.044 52 T HA -0.010 4.340 4.350 0.000 0.000 0.255 52 T C 0.289 175.073 174.700 0.140 0.000 1.073 52 T CA 0.209 62.398 62.100 0.149 0.000 1.125 52 T CB -0.069 68.869 68.868 0.117 0.000 0.908 52 T HN 0.662 nan 8.240 nan 0.000 0.480 53 D N 0.572 121.076 120.400 0.174 0.000 3.059 53 D HA -0.100 4.540 4.640 0.000 0.000 0.220 53 D C -0.650 175.733 176.300 0.138 0.000 1.169 53 D CA 0.517 54.613 54.000 0.159 0.000 0.902 53 D CB -1.379 39.501 40.800 0.133 0.000 1.116 53 D HN 0.443 nan 8.370 nan 0.000 0.417 54 I N 0.721 121.376 120.570 0.142 0.000 2.359 54 I HA 0.324 4.495 4.170 0.000 0.000 0.294 54 I C 0.794 176.997 176.117 0.144 0.000 0.987 54 I CA -0.491 60.904 61.300 0.157 0.000 1.225 54 I CB 1.679 39.753 38.000 0.125 0.000 1.366 54 I HN 0.023 nan 8.210 nan 0.000 0.466 55 S N 7.450 123.238 115.700 0.147 0.000 2.526 55 S HA 0.892 5.363 4.470 0.000 0.000 0.293 55 S C -0.688 173.994 174.600 0.138 0.000 1.092 55 S CA -0.832 57.426 58.200 0.097 0.000 0.980 55 S CB 2.278 65.491 63.200 0.021 0.000 1.048 55 S HN 0.556 nan 8.310 nan 0.000 0.483 56 M N 1.201 120.871 119.600 0.117 0.000 2.501 56 M HA 0.568 5.049 4.480 0.000 0.000 0.293 56 M C -0.768 175.585 176.300 0.089 0.000 1.192 56 M CA -0.904 54.482 55.300 0.142 0.000 0.886 56 M CB 2.313 35.028 32.600 0.192 0.000 1.710 56 M HN 0.623 nan 8.290 nan 0.000 0.457 57 S N 2.579 118.323 115.700 0.073 0.000 2.400 57 S HA 0.510 4.980 4.470 0.000 0.000 0.295 57 S C 0.016 174.654 174.600 0.063 0.000 1.113 57 S CA -0.835 57.394 58.200 0.047 0.000 1.064 57 S CB 0.142 63.354 63.200 0.020 0.000 0.990 57 S HN 0.674 nan 8.310 nan 0.000 0.502 58 M N 4.535 124.188 119.600 0.089 0.000 2.243 58 M HA 0.318 4.799 4.480 0.000 0.000 0.341 58 M C -1.971 174.368 176.300 0.066 0.000 1.130 58 M CA -2.032 53.340 55.300 0.121 0.000 1.162 58 M CB -0.526 32.176 32.600 0.170 0.000 1.497 58 M HN 0.453 nan 8.290 nan 0.000 0.456 59 P HA 0.177 nan 4.420 nan 0.000 0.272 59 P C -0.737 176.591 177.300 0.047 0.000 1.240 59 P CA -0.205 62.894 63.100 -0.001 0.000 0.791 59 P CB 0.670 32.318 31.700 -0.086 0.000 0.978 60 K N 0.220 120.648 120.400 0.047 0.000 2.237 60 K HA 0.208 4.528 4.320 0.000 0.000 0.270 60 K C -0.056 176.632 176.600 0.146 0.000 1.015 60 K CA -0.232 56.064 56.287 0.015 0.000 0.949 60 K CB -0.223 32.282 32.500 0.009 0.000 0.976 60 K HN 0.336 nan 8.250 nan 0.000 0.472 61 F N -1.060 118.974 119.950 0.141 0.000 3.093 61 F HA -0.317 4.210 4.527 0.000 0.000 0.287 61 F C 0.099 175.841 175.800 -0.096 0.000 0.882 61 F CA 0.058 58.035 58.000 -0.039 0.000 1.063 61 F CB -1.882 37.065 39.000 -0.089 0.000 1.097 61 F HN 0.376 nan 8.300 nan 0.000 0.604 62 C N -1.079 118.303 119.300 0.137 0.000 3.154 62 C HA 0.861 5.322 4.460 0.000 0.000 0.312 62 C C -0.163 174.979 174.990 0.254 0.000 1.349 62 C CA -1.029 58.075 59.018 0.143 0.000 1.518 62 C CB 1.968 29.788 27.740 0.133 0.000 1.934 62 C HN 0.370 nan 8.230 nan 0.000 0.462 63 Y N -0.850 119.503 120.300 0.089 0.000 2.609 63 Y HA 0.740 5.291 4.550 0.000 0.000 0.342 63 Y C -0.159 175.768 175.900 0.044 0.000 1.058 63 Y CA -0.872 57.278 58.100 0.083 0.000 1.055 63 Y CB 0.845 39.343 38.460 0.063 0.000 1.292 63 Y HN 0.796 nan 8.280 nan 0.000 0.476 64 G N 3.333 112.098 108.800 -0.058 0.000 2.327 64 G HA2 0.379 4.339 3.960 0.000 0.000 0.302 64 G HA3 0.379 4.339 3.960 0.000 0.000 0.302 64 G C -0.955 173.796 174.900 -0.250 0.000 1.113 64 G CA -0.909 44.017 45.100 -0.290 0.000 0.921 64 G HN 0.618 nan 8.290 nan 0.000 0.425 65 R N 3.424 123.656 120.500 -0.446 0.000 2.216 65 R HA 0.129 4.469 4.340 0.000 0.000 0.332 65 R C 0.058 176.275 176.300 -0.137 0.000 1.056 65 R CA -0.677 55.313 56.100 -0.184 0.000 0.901 65 R CB 0.719 30.890 30.300 -0.216 0.000 1.039 65 R HN 0.328 nan 8.270 nan 0.000 0.456 66 I N 4.434 124.965 120.570 -0.064 0.000 2.372 66 I HA 0.070 4.240 4.170 0.000 0.000 0.298 66 I C 0.766 176.845 176.117 -0.064 0.000 1.137 66 I CA 0.035 61.290 61.300 -0.074 0.000 1.314 66 I CB -0.478 37.488 38.000 -0.057 0.000 1.444 66 I HN 0.432 nan 8.210 nan 0.000 0.541 67 A N 10.239 133.011 122.820 -0.081 0.000 2.295 67 A HA 0.797 5.118 4.320 0.000 0.000 0.318 67 A C -2.357 175.186 177.584 -0.069 0.000 1.134 67 A CA -1.438 50.558 52.037 -0.067 0.000 0.827 67 A CB 0.644 19.601 19.000 -0.072 0.000 1.136 67 A HN 0.431 nan 8.150 nan 0.000 0.493 68 P HA 0.193 nan 4.420 nan 0.000 0.279 68 P C -0.781 176.480 177.300 -0.065 0.000 1.239 68 P CA -0.376 62.685 63.100 -0.066 0.000 0.789 68 P CB 0.613 32.276 31.700 -0.062 0.000 0.933 69 R N 1.924 122.383 120.500 -0.069 0.000 2.389 69 R HA 0.170 4.510 4.340 0.000 0.000 0.295 69 R C 1.433 177.701 176.300 -0.054 0.000 1.075 69 R CA 0.016 56.080 56.100 -0.061 0.000 1.005 69 R CB 0.062 30.327 30.300 -0.058 0.000 0.987 69 R HN 0.504 nan 8.270 nan 0.000 0.452 70 S N 1.979 117.652 115.700 -0.045 0.000 2.383 70 S HA -0.110 4.360 4.470 0.000 0.000 0.227 70 S C 1.875 176.453 174.600 -0.037 0.000 1.026 70 S CA 1.410 59.586 58.200 -0.040 0.000 0.981 70 S CB -0.020 63.160 63.200 -0.033 0.000 0.818 70 S HN 0.866 nan 8.310 nan 0.000 0.472 71 G N 2.103 110.887 108.800 -0.028 0.000 2.491 71 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 71 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 71 G C 1.277 176.161 174.900 -0.027 0.000 1.180 71 G CA 0.805 45.895 45.100 -0.016 0.000 0.774 71 G HN 0.458 nan 8.290 nan 0.000 0.562 72 L N 0.696 121.892 121.223 -0.045 0.000 2.201 72 L HA -0.036 4.304 4.340 0.000 0.000 0.212 72 L C 3.103 179.887 176.870 -0.144 0.000 1.105 72 L CA 0.966 55.741 54.840 -0.108 0.000 0.775 72 L CB -0.250 41.731 42.059 -0.131 0.000 0.913 72 L HN 0.189 nan 8.230 nan 0.000 0.440 73 S N 0.097 115.736 115.700 -0.101 0.000 2.406 73 S HA -0.047 4.424 4.470 0.000 0.000 0.228 73 S C 1.933 176.488 174.600 -0.075 0.000 1.020 73 S CA 0.895 59.039 58.200 -0.093 0.000 0.965 73 S CB -0.132 63.026 63.200 -0.070 0.000 0.798 73 S HN 0.303 nan 8.310 nan 0.000 0.488 74 L N 0.900 122.089 121.223 -0.057 0.000 2.275 74 L HA 0.011 4.351 4.340 0.000 0.000 0.215 74 L C 2.016 178.861 176.870 -0.042 0.000 1.119 74 L CA 1.000 55.816 54.840 -0.041 0.000 0.790 74 L CB -0.262 41.782 42.059 -0.026 0.000 0.919 74 L HN 0.181 nan 8.230 nan 0.000 0.443 75 K N -0.163 120.201 120.400 -0.061 0.000 2.444 75 K HA 0.149 4.469 4.320 0.000 0.000 0.193 75 K C 1.026 177.566 176.600 -0.099 0.000 1.024 75 K CA 0.571 56.820 56.287 -0.062 0.000 1.077 75 K CB 0.379 32.845 32.500 -0.056 0.000 0.833 75 K HN 0.340 nan 8.250 nan 0.000 0.517 76 G N 1.723 110.455 108.800 -0.113 0.000 2.140 76 G HA2 -0.159 3.802 3.960 0.000 0.000 0.211 76 G HA3 -0.159 3.802 3.960 0.000 0.000 0.211 76 G C -0.214 174.584 174.900 -0.171 0.000 1.013 76 G CA -0.539 44.493 45.100 -0.113 0.000 0.705 76 G HN 0.107 nan 8.290 nan 0.000 0.508 77 I N 1.815 122.244 120.570 -0.235 0.000 2.328 77 I HA 0.417 4.587 4.170 0.000 0.000 0.287 77 I C -0.319 175.685 176.117 -0.187 0.000 1.012 77 I CA -0.877 60.246 61.300 -0.295 0.000 1.195 77 I CB 0.945 38.620 38.000 -0.541 0.000 1.350 77 I HN 0.021 nan 8.210 nan 0.000 0.464 78 D N 5.912 126.228 120.400 -0.139 0.000 2.442 78 D HA 0.522 5.162 4.640 0.000 0.000 0.254 78 D C -0.019 176.228 176.300 -0.087 0.000 1.069 78 D CA -0.398 53.543 54.000 -0.098 0.000 1.017 78 D CB 2.596 43.351 40.800 -0.074 0.000 1.172 78 D HN 0.124 nan 8.370 nan 0.000 0.561 79 I N 0.768 121.297 120.570 -0.068 0.000 2.354 79 I HA 0.339 4.509 4.170 0.000 0.000 0.292 79 I C 0.818 176.906 176.117 -0.048 0.000 0.989 79 I CA -0.522 60.742 61.300 -0.059 0.000 1.188 79 I CB 0.951 38.918 38.000 -0.054 0.000 1.342 79 I HN 0.226 nan 8.210 nan 0.000 0.457 80 G N 3.002 111.774 108.800 -0.047 0.000 2.389 80 G HA2 0.546 4.507 3.960 0.000 0.000 0.317 80 G HA3 0.546 4.507 3.960 0.000 0.000 0.317 80 G C 0.516 175.393 174.900 -0.039 0.000 1.137 80 G CA 0.249 45.325 45.100 -0.040 0.000 0.870 80 G HN 0.998 nan 8.290 nan 0.000 0.496 81 G N 0.929 109.708 108.800 -0.035 0.000 2.596 81 G HA2 0.232 4.192 3.960 0.000 0.000 0.304 81 G HA3 0.232 4.192 3.960 0.000 0.000 0.304 81 G C 1.353 176.236 174.900 -0.028 0.000 1.189 81 G CA 1.664 46.741 45.100 -0.038 0.000 0.986 81 G HN 2.668 nan 8.290 nan 0.000 0.548 82 G N -2.901 105.878 108.800 -0.034 0.000 2.141 82 G HA2 0.110 4.071 3.960 0.000 0.000 0.231 82 G HA3 0.110 4.071 3.960 0.000 0.000 0.231 82 G C 0.264 175.187 174.900 0.037 0.000 0.984 82 G CA 0.770 45.861 45.100 -0.015 0.000 0.660 82 G HN 1.853 nan 8.290 nan 0.000 0.525 83 V N 2.994 122.918 119.914 0.017 0.000 2.304 83 V HA 0.359 4.479 4.120 0.000 0.000 0.262 83 V C 0.582 176.689 176.094 0.022 0.000 1.061 83 V CA -0.792 61.549 62.300 0.068 0.000 0.872 83 V CB 0.929 32.701 31.823 -0.085 0.000 1.077 83 V HN 0.275 nan 8.190 nan 0.000 0.480 84 I N 4.272 124.904 120.570 0.103 0.000 2.308 84 I HA 0.247 4.417 4.170 0.000 0.000 0.293 84 I C 0.646 176.858 176.117 0.158 0.000 1.078 84 I CA -0.233 61.093 61.300 0.043 0.000 1.292 84 I CB 0.406 38.442 38.000 0.059 0.000 1.423 84 I HN 0.500 nan 8.210 nan 0.000 0.493 85 D N 5.345 125.807 120.400 0.102 0.000 2.399 85 D HA -0.055 4.585 4.640 0.000 0.000 0.241 85 D C 1.209 177.628 176.300 0.197 0.000 1.133 85 D CA -0.001 54.086 54.000 0.146 0.000 0.890 85 D CB 1.426 42.282 40.800 0.094 0.000 1.201 85 D HN 0.555 nan 8.370 nan 0.000 0.432 86 E N 0.880 121.192 120.200 0.186 0.000 2.187 86 E HA -0.255 4.096 4.350 0.000 0.000 0.199 86 E C 0.648 177.313 176.600 0.108 0.000 1.004 86 E CA 1.507 57.999 56.400 0.153 0.000 0.813 86 E CB 0.220 30.006 29.700 0.143 0.000 0.736 86 E HN 0.455 nan 8.360 nan 0.000 0.468 87 D N -1.134 119.324 120.400 0.096 0.000 2.363 87 D HA -0.095 4.545 4.640 0.000 0.000 0.214 87 D C -0.123 176.240 176.300 0.105 0.000 1.093 87 D CA -0.411 53.628 54.000 0.065 0.000 0.837 87 D CB -0.623 40.188 40.800 0.018 0.000 0.948 87 D HN 0.184 nan 8.370 nan 0.000 0.507 88 Y N 1.747 122.064 120.300 0.029 0.000 2.402 88 Y HA 0.310 4.861 4.550 0.001 0.000 0.333 88 Y C 0.759 176.682 175.900 0.037 0.000 1.076 88 Y CA -0.199 57.919 58.100 0.031 0.000 1.299 88 Y CB 0.773 39.257 38.460 0.039 0.000 1.197 88 Y HN -0.251 nan 8.280 nan 0.000 0.517 89 R N 4.168 124.316 120.500 -0.586 0.000 2.565 89 R HA 0.261 4.601 4.340 0.000 0.000 0.347 89 R C 0.331 176.303 176.300 -0.546 0.000 1.010 89 R CA 0.278 56.127 56.100 -0.419 0.000 1.126 89 R CB 0.602 30.783 30.300 -0.199 0.000 1.331 89 R HN 0.848 nan 8.270 nan 0.000 0.552 90 G N 0.709 108.822 108.800 -1.146 0.000 2.522 90 G HA2 0.022 3.982 3.960 0.000 0.000 0.304 90 G HA3 0.022 3.982 3.960 0.000 0.000 0.304 90 G C -0.162 174.631 174.900 -0.178 0.000 1.210 90 G CA -0.469 44.288 45.100 -0.572 0.000 0.960 90 G HN 0.055 nan 8.290 nan 0.000 0.497 91 N N 0.205 118.926 118.700 0.034 0.000 2.374 91 N HA -0.077 4.663 4.740 0.000 0.000 0.269 91 N C 0.541 176.195 175.510 0.239 0.000 1.310 91 N CA 0.094 53.224 53.050 0.133 0.000 0.877 91 N CB -0.086 38.482 38.487 0.135 0.000 1.096 91 N HN 0.282 nan 8.380 nan 0.000 0.484 92 I N 2.147 122.856 120.570 0.232 0.000 2.618 92 I HA 0.117 4.287 4.170 0.000 0.000 0.284 92 I C 1.365 177.569 176.117 0.145 0.000 1.146 92 I CA -0.109 61.329 61.300 0.230 0.000 1.425 92 I CB 0.516 38.616 38.000 0.166 0.000 1.383 92 I HN 0.466 nan 8.210 nan 0.000 0.562 93 G N 5.308 114.167 108.800 0.098 0.000 2.482 93 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 93 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 93 G C -1.216 173.683 174.900 -0.000 0.000 1.241 93 G CA -0.364 44.768 45.100 0.053 0.000 0.967 93 G HN 0.354 nan 8.290 nan 0.000 0.482 94 V N 2.539 122.440 119.914 -0.021 0.000 2.409 94 V HA 0.344 4.465 4.120 0.000 0.000 0.291 94 V C -0.033 176.021 176.094 -0.067 0.000 1.020 94 V CA -0.595 61.677 62.300 -0.046 0.000 0.848 94 V CB 1.487 33.282 31.823 -0.047 0.000 0.990 94 V HN 0.646 nan 8.190 nan 0.000 0.430 95 I N 6.047 126.580 120.570 -0.061 0.000 2.308 95 I HA 0.263 4.434 4.170 0.000 0.000 0.293 95 I C -0.222 175.856 176.117 -0.065 0.000 1.078 95 I CA 0.094 61.356 61.300 -0.064 0.000 1.292 95 I CB 0.361 38.331 38.000 -0.051 0.000 1.423 95 I HN 0.345 nan 8.210 nan 0.000 0.493 96 L N 7.713 128.893 121.223 -0.071 0.000 2.264 96 L HA 0.484 4.824 4.340 0.000 0.000 0.289 96 L C -0.198 176.637 176.870 -0.059 0.000 1.044 96 L CA -0.519 54.282 54.840 -0.066 0.000 0.807 96 L CB 1.172 43.207 42.059 -0.040 0.000 1.192 96 L HN 0.513 nan 8.230 nan 0.000 0.425 97 I N 3.369 123.894 120.570 -0.074 0.000 2.307 97 I HA 0.159 4.330 4.170 0.000 0.000 0.289 97 I C 0.253 176.317 176.117 -0.087 0.000 1.021 97 I CA -0.391 60.872 61.300 -0.063 0.000 1.224 97 I CB 0.982 38.948 38.000 -0.056 0.000 1.376 97 I HN 0.489 nan 8.210 nan 0.000 0.470 98 N N 5.941 124.606 118.700 -0.057 0.000 2.421 98 N HA 0.069 4.809 4.740 0.000 0.000 0.260 98 N C 0.159 175.641 175.510 -0.047 0.000 1.173 98 N CA 0.244 53.256 53.050 -0.063 0.000 0.960 98 N CB 0.198 38.696 38.487 0.017 0.000 1.273 98 N HN 0.430 nan 8.380 nan 0.000 0.497 99 N N 1.250 119.909 118.700 -0.070 0.000 2.235 99 N HA 0.114 4.854 4.740 0.000 0.000 0.209 99 N C 0.643 176.127 175.510 -0.043 0.000 1.122 99 N CA -0.092 52.928 53.050 -0.048 0.000 0.845 99 N CB 0.542 38.997 38.487 -0.052 0.000 1.004 99 N HN 0.498 nan 8.380 nan 0.000 0.499 100 G N 0.195 108.965 108.800 -0.049 0.000 2.588 100 G HA2 0.115 4.076 3.960 0.000 0.000 0.281 100 G HA3 0.115 4.076 3.960 0.000 0.000 0.281 100 G C 0.958 175.858 174.900 0.000 0.000 1.236 100 G CA -0.243 44.841 45.100 -0.027 0.000 0.969 100 G HN -0.055 nan 8.290 nan 0.000 0.504 101 K N -1.100 119.306 120.400 0.011 0.000 2.262 101 K HA 0.063 4.383 4.320 0.000 0.000 0.200 101 K C 1.076 177.693 176.600 0.029 0.000 1.049 101 K CA 0.406 56.703 56.287 0.017 0.000 0.979 101 K CB -0.333 32.175 32.500 0.013 0.000 0.773 101 K HN 0.605 nan 8.250 nan 0.000 0.474 102 C N -0.411 118.916 119.300 0.045 0.000 2.630 102 C HA 0.562 5.023 4.460 0.000 0.000 0.346 102 C C 0.560 175.603 174.990 0.088 0.000 1.245 102 C CA -1.069 57.983 59.018 0.058 0.000 1.804 102 C CB 0.849 28.622 27.740 0.056 0.000 2.279 102 C HN 0.147 nan 8.230 nan 0.000 0.498 103 T N 1.952 116.557 114.554 0.084 0.000 2.908 103 T HA 0.247 4.597 4.350 0.000 0.000 0.301 103 T C -0.773 174.026 174.700 0.165 0.000 1.019 103 T CA 0.828 62.991 62.100 0.106 0.000 1.152 103 T CB -0.260 68.647 68.868 0.066 0.000 0.966 103 T HN 0.564 nan 8.240 nan 0.000 0.540 104 F N 4.337 124.301 119.950 0.024 0.000 2.444 104 F HA 0.400 4.927 4.527 -0.000 0.000 0.342 104 F C 0.007 175.833 175.800 0.043 0.000 1.121 104 F CA -1.224 56.791 58.000 0.026 0.000 0.997 104 F CB 0.869 39.880 39.000 0.017 0.000 1.130 104 F HN 0.391 nan 8.300 nan 0.000 0.454 105 N N 5.236 123.588 118.700 -0.580 0.000 2.438 105 N HA 0.348 5.088 4.740 0.000 0.000 0.282 105 N C -1.241 173.939 175.510 -0.551 0.000 1.037 105 N CA -0.312 52.502 53.050 -0.393 0.000 0.942 105 N CB 2.296 40.643 38.487 -0.234 0.000 1.136 105 N HN 0.303 nan 8.380 nan 0.000 0.481 106 V N 3.121 122.927 119.914 -0.180 0.000 2.370 106 V HA 0.306 4.427 4.120 0.000 0.000 0.283 106 V C 0.171 176.296 176.094 0.052 0.000 1.023 106 V CA -0.892 61.392 62.300 -0.027 0.000 0.857 106 V CB 1.026 32.965 31.823 0.193 0.000 0.985 106 V HN 0.538 nan 8.190 nan 0.000 0.443 107 N N 2.021 120.730 118.700 0.015 0.000 2.472 107 N HA 0.383 5.123 4.740 0.000 0.000 0.289 107 N C -0.007 175.538 175.510 0.059 0.000 1.156 107 N CA -0.484 52.580 53.050 0.024 0.000 0.940 107 N CB 1.643 40.125 38.487 -0.009 0.000 1.200 107 N HN 0.559 nan 8.380 nan 0.000 0.511 108 T N 0.359 114.930 114.554 0.028 0.000 2.902 108 T HA 0.313 4.663 4.350 0.000 0.000 0.301 108 T C 1.341 176.047 174.700 0.011 0.000 1.012 108 T CA 0.902 63.005 62.100 0.004 0.000 1.151 108 T CB 0.355 69.189 68.868 -0.058 0.000 0.946 108 T HN 0.766 nan 8.240 nan 0.000 0.542 109 G N 3.226 112.047 108.800 0.036 0.000 2.234 109 G HA2 -0.206 3.755 3.960 0.000 0.000 0.235 109 G HA3 -0.206 3.755 3.960 0.000 0.000 0.235 109 G C -0.136 174.867 174.900 0.171 0.000 0.997 109 G CA -0.385 44.733 45.100 0.031 0.000 0.623 109 G HN 0.677 nan 8.290 nan 0.000 0.514 110 D N 0.860 121.359 120.400 0.165 0.000 2.458 110 D HA 0.356 4.997 4.640 0.000 0.000 0.243 110 D C 0.959 177.397 176.300 0.231 0.000 1.146 110 D CA -0.056 54.051 54.000 0.177 0.000 0.877 110 D CB 0.639 41.503 40.800 0.106 0.000 1.176 110 D HN 0.511 nan 8.370 nan 0.000 0.461 111 R N 2.756 123.361 120.500 0.175 0.000 2.401 111 R HA 0.166 4.506 4.340 0.000 0.000 0.299 111 R C 0.960 177.238 176.300 -0.036 0.000 1.064 111 R CA 0.019 56.070 56.100 -0.080 0.000 1.000 111 R CB 0.189 30.413 30.300 -0.126 0.000 0.973 111 R HN 0.632 nan 8.270 nan 0.000 0.438 112 I N 0.417 120.931 120.570 -0.093 0.000 4.456 112 I HA 0.499 4.670 4.170 0.000 0.000 0.329 112 I C 0.057 176.135 176.117 -0.066 0.000 1.313 112 I CA -0.280 61.007 61.300 -0.022 0.000 1.205 112 I CB 0.860 38.868 38.000 0.014 0.000 1.179 112 I HN 0.533 nan 8.210 nan 0.000 0.419 113 A N 1.707 124.454 122.820 -0.122 0.000 2.540 113 A HA 0.657 4.977 4.320 0.000 0.000 0.291 113 A C -1.780 175.719 177.584 -0.143 0.000 1.083 113 A CA -0.645 51.324 52.037 -0.113 0.000 0.650 113 A CB 0.923 19.867 19.000 -0.093 0.000 1.292 113 A HN 0.347 nan 8.150 nan 0.000 0.435 114 Q N 0.305 120.035 119.800 -0.117 0.000 2.310 114 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 114 Q C -1.349 174.583 176.000 -0.113 0.000 1.025 114 Q CA -0.739 54.996 55.803 -0.113 0.000 0.772 114 Q CB 1.961 30.640 28.738 -0.098 0.000 1.253 114 Q HN 0.887 nan 8.270 nan 0.000 0.450 115 L N 4.513 125.664 121.223 -0.121 0.000 2.283 115 L HA 0.444 4.785 4.340 0.000 0.000 0.287 115 L C -1.335 175.376 176.870 -0.265 0.000 1.073 115 L CA -0.102 54.610 54.840 -0.212 0.000 0.822 115 L CB 0.389 42.294 42.059 -0.257 0.000 1.186 115 L HN 0.690 nan 8.230 nan 0.000 0.436 116 I N 5.442 125.841 120.570 -0.286 0.000 2.336 116 I HA 0.168 4.339 4.170 0.000 0.000 0.292 116 I C -0.763 175.111 176.117 -0.405 0.000 0.991 116 I CA -0.642 60.512 61.300 -0.244 0.000 1.227 116 I CB 0.763 38.672 38.000 -0.152 0.000 1.366 116 I HN 0.483 nan 8.210 nan 0.000 0.466 117 Y N 5.283 125.526 120.300 -0.095 0.000 2.594 117 Y HA 0.164 4.714 4.550 0.001 0.000 0.344 117 Y C 0.459 176.258 175.900 -0.169 0.000 1.185 117 Y CA -0.347 57.666 58.100 -0.145 0.000 1.565 117 Y CB -0.290 38.118 38.460 -0.087 0.000 1.415 117 Y HN 0.453 nan 8.280 nan 0.000 0.488 118 Q N 3.606 123.266 119.800 -0.233 0.000 2.279 118 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 118 Q C -0.143 175.812 176.000 -0.076 0.000 0.937 118 Q CA -0.535 55.145 55.803 -0.205 0.000 0.933 118 Q CB 1.245 29.750 28.738 -0.389 0.000 1.189 118 Q HN 0.583 nan 8.270 nan 0.000 0.417 119 R N 2.819 123.297 120.500 -0.038 0.000 2.347 119 R HA 0.367 4.707 4.340 0.000 0.000 0.304 119 R C 0.171 176.417 176.300 -0.090 0.000 1.072 119 R CA 0.088 56.153 56.100 -0.057 0.000 0.980 119 R CB 0.137 30.380 30.300 -0.094 0.000 0.986 119 R HN 0.576 nan 8.270 nan 0.000 0.448 120 I N -1.462 119.030 120.570 -0.130 0.000 3.042 120 I HA 0.486 4.656 4.170 0.000 0.000 0.310 120 I C -1.174 174.728 176.117 -0.358 0.000 1.117 120 I CA -1.382 59.818 61.300 -0.167 0.000 1.003 120 I CB 1.651 39.636 38.000 -0.025 0.000 1.228 120 I HN 0.276 nan 8.210 nan 0.000 0.443 121 Y N 1.988 122.190 120.300 -0.164 0.000 2.420 121 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 121 Y C -0.946 174.862 175.900 -0.154 0.000 1.094 121 Y CA -0.465 57.548 58.100 -0.145 0.000 1.126 121 Y CB 1.610 40.046 38.460 -0.039 0.000 1.217 121 Y HN 0.347 nan 8.280 nan 0.000 0.462 122 Y N 2.918 123.450 120.300 0.387 0.000 2.960 122 Y HA 0.414 4.964 4.550 0.000 0.000 0.343 122 Y C -1.998 174.005 175.900 0.173 0.000 1.106 122 Y CA -3.188 55.054 58.100 0.238 0.000 1.221 122 Y CB -0.650 37.944 38.460 0.224 0.000 1.232 122 Y HN 0.420 nan 8.280 nan 0.000 0.577 123 P HA 0.216 nan 4.420 nan 0.000 0.276 123 P C -0.161 177.202 177.300 0.106 0.000 1.244 123 P CA -0.599 62.572 63.100 0.118 0.000 0.801 123 P CB 1.228 32.954 31.700 0.043 0.000 1.006 124 E N 0.752 120.992 120.200 0.067 0.000 2.338 124 E HA 0.226 4.576 4.350 0.000 0.000 0.272 124 E C -0.291 176.328 176.600 0.032 0.000 1.029 124 E CA -0.231 56.198 56.400 0.048 0.000 0.872 124 E CB 0.713 30.435 29.700 0.036 0.000 1.015 124 E HN 0.376 nan 8.360 nan 0.000 0.417 125 L N 2.304 123.544 121.223 0.029 0.000 2.307 125 L HA 0.321 4.661 4.340 0.000 0.000 0.282 125 L C 0.425 177.303 176.870 0.013 0.000 1.051 125 L CA -0.244 54.608 54.840 0.020 0.000 0.804 125 L CB 0.986 43.057 42.059 0.020 0.000 1.197 125 L HN 0.425 nan 8.230 nan 0.000 0.431 126 E N 3.111 123.315 120.200 0.008 0.000 2.216 126 E HA 0.160 4.510 4.350 0.000 0.000 0.260 126 E C -1.011 175.591 176.600 0.004 0.000 0.880 126 E CA -0.566 55.837 56.400 0.005 0.000 0.765 126 E CB 1.563 31.265 29.700 0.003 0.000 1.174 126 E HN 0.509 nan 8.360 nan 0.000 0.417 127 E N 3.406 123.608 120.200 0.003 0.000 2.324 127 E HA 0.191 4.542 4.350 0.000 0.000 0.271 127 E C -0.407 176.194 176.600 0.001 0.000 1.028 127 E CA -0.310 56.092 56.400 0.002 0.000 0.890 127 E CB 0.886 30.588 29.700 0.002 0.000 1.004 127 E HN 0.364 nan 8.360 nan 0.000 0.431 128 V N 1.493 121.407 119.914 0.001 0.000 3.155 128 V HA 0.296 4.417 4.120 0.000 0.000 0.313 128 V C 0.300 176.394 176.094 -0.000 0.000 1.162 128 V CA -0.703 61.597 62.300 -0.000 0.000 1.048 128 V CB 1.789 33.611 31.823 -0.001 0.000 1.092 128 V HN 0.588 nan 8.190 nan 0.000 0.447 129 Q N 1.394 121.193 119.800 -0.001 0.000 2.089 129 Q HA 0.276 4.617 4.340 0.000 0.000 0.195 129 Q C 1.005 177.005 176.000 -0.001 0.000 0.963 129 Q CA 1.458 57.261 55.803 -0.001 0.000 0.834 129 Q CB -0.124 28.614 28.738 -0.001 0.000 0.906 129 Q HN 1.123 nan 8.270 nan 0.000 0.452 130 S N -1.838 113.861 115.700 -0.001 0.000 2.638 130 S HA 0.687 5.157 4.470 0.000 0.000 0.274 130 S C -0.820 173.779 174.600 -0.002 0.000 1.157 130 S CA -1.051 57.148 58.200 -0.001 0.000 0.826 130 S CB 0.791 63.991 63.200 -0.001 0.000 1.139 130 S HN 0.090 nan 8.310 nan 0.000 0.474 131 L N 0.000 121.222 121.223 -0.002 0.000 2.949 131 L HA 0.000 4.340 4.340 0.000 0.000 0.249 131 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 131 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502