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 2hvj_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 2 I N 0.197 120.755 120.570 -0.021 0.000 2.587 2 I HA 0.134 4.304 4.170 0.000 0.000 0.284 2 I C -0.207 175.892 176.117 -0.031 0.000 1.134 2 I CA -0.293 60.994 61.300 -0.022 0.000 1.410 2 I CB 0.233 38.212 38.000 -0.034 0.000 1.392 2 I HN 0.296 nan 8.210 nan 0.000 0.545 3 L N 8.679 129.895 121.223 -0.012 0.000 2.275 3 L HA 0.401 4.741 4.340 0.000 0.000 0.288 3 L C -0.864 176.004 176.870 -0.003 0.000 1.046 3 L CA -0.231 54.606 54.840 -0.004 0.000 0.805 3 L CB 0.930 42.995 42.059 0.010 0.000 1.193 3 L HN 0.347 nan 8.230 nan 0.000 0.426 4 L N 5.196 126.414 121.223 -0.009 0.000 2.276 4 L HA 0.477 4.817 4.340 0.000 0.000 0.286 4 L C 0.037 176.923 176.870 0.026 0.000 1.024 4 L CA 0.094 54.927 54.840 -0.011 0.000 0.826 4 L CB 1.106 43.126 42.059 -0.065 0.000 1.211 4 L HN 0.622 nan 8.230 nan 0.000 0.422 5 T N 3.551 118.133 114.554 0.046 0.000 2.767 5 T HA 0.346 4.696 4.350 0.000 0.000 0.288 5 T C 0.157 174.911 174.700 0.089 0.000 0.963 5 T CA -0.356 61.783 62.100 0.064 0.000 1.019 5 T CB 0.648 69.553 68.868 0.062 0.000 0.923 5 T HN 0.381 nan 8.240 nan 0.000 0.468 6 Q N 2.604 122.464 119.800 0.100 0.000 2.509 6 Q HA 0.269 4.609 4.340 0.000 0.000 0.236 6 Q C 1.125 177.206 176.000 0.134 0.000 1.073 6 Q CA -0.324 55.564 55.803 0.142 0.000 0.867 6 Q CB 1.080 29.907 28.738 0.149 0.000 1.181 6 Q HN 0.834 nan 8.270 nan 0.000 0.526 7 S N 3.728 119.508 115.700 0.132 0.000 2.100 7 S HA -0.180 4.290 4.470 0.000 0.000 0.516 7 S C -1.476 173.175 174.600 0.086 0.000 0.932 7 S CA 1.157 59.417 58.200 0.101 0.000 3.200 7 S CB -0.664 62.597 63.200 0.101 0.000 2.242 7 S HN 0.505 nan 8.310 nan 0.000 0.513 8 P HA 0.493 nan 4.420 nan 0.000 0.292 8 P C -0.125 177.230 177.300 0.091 0.000 1.287 8 P CA 0.168 63.307 63.100 0.064 0.000 0.800 8 P CB 1.248 32.970 31.700 0.036 0.000 0.945 9 A N 3.846 126.713 122.820 0.077 0.000 1.969 9 A HA -0.006 4.314 4.320 0.000 0.000 0.218 9 A C 0.879 178.522 177.584 0.098 0.000 1.169 9 A CA 1.191 53.278 52.037 0.083 0.000 0.635 9 A CB -0.609 18.428 19.000 0.062 0.000 0.810 9 A HN 0.550 nan 8.150 nan 0.000 0.445 10 I N -0.770 119.850 120.570 0.085 0.000 2.569 10 I HA 0.461 4.631 4.170 0.000 0.000 0.296 10 I C -1.401 174.755 176.117 0.065 0.000 1.028 10 I CA -0.813 60.542 61.300 0.091 0.000 1.082 10 I CB 2.118 40.163 38.000 0.074 0.000 1.264 10 I HN 0.009 nan 8.210 nan 0.000 0.429 11 L N 4.422 125.685 121.223 0.066 0.000 2.404 11 L HA 0.408 4.748 4.340 0.000 0.000 0.272 11 L C -0.403 176.467 176.870 0.001 0.000 0.980 11 L CA 0.050 54.878 54.840 -0.019 0.000 0.836 11 L CB 1.738 43.705 42.059 -0.153 0.000 1.238 11 L HN 0.497 nan 8.230 nan 0.000 0.408 12 S N 3.170 118.869 115.700 -0.003 0.000 2.433 12 S HA 0.839 5.309 4.470 0.000 0.000 0.310 12 S C -0.938 173.655 174.600 -0.012 0.000 1.097 12 S CA -0.367 57.847 58.200 0.023 0.000 1.103 12 S CB 1.054 64.284 63.200 0.051 0.000 0.992 12 S HN 0.475 nan 8.310 nan 0.000 0.469 13 V N 3.980 123.886 119.914 -0.014 0.000 3.130 13 V HA 0.682 4.802 4.120 0.000 0.000 0.310 13 V C -0.362 175.714 176.094 -0.030 0.000 1.158 13 V CA -0.530 61.745 62.300 -0.041 0.000 1.029 13 V CB 2.629 34.400 31.823 -0.087 0.000 1.057 13 V HN 0.869 nan 8.190 nan 0.000 0.436 14 S N 3.941 119.617 115.700 -0.040 0.000 2.610 14 S HA 0.536 5.006 4.470 0.000 0.000 0.273 14 S C -2.681 171.886 174.600 -0.055 0.000 1.274 14 S CA -0.832 57.342 58.200 -0.043 0.000 1.023 14 S CB 1.347 64.525 63.200 -0.036 0.000 0.962 14 S HN 0.707 nan 8.310 nan 0.000 0.523 15 P HA 0.174 nan 4.420 nan 0.000 0.262 15 P C 0.943 178.210 177.300 -0.056 0.000 1.182 15 P CA 1.019 64.083 63.100 -0.059 0.000 0.761 15 P CB 0.180 31.842 31.700 -0.063 0.000 0.795 16 G N 1.754 110.518 108.800 -0.059 0.000 2.268 16 G HA2 -0.234 3.726 3.960 0.000 0.000 0.240 16 G HA3 -0.234 3.726 3.960 0.000 0.000 0.240 16 G C 0.251 175.110 174.900 -0.069 0.000 1.010 16 G CA -0.218 44.846 45.100 -0.060 0.000 0.618 16 G HN 0.548 nan 8.290 nan 0.000 0.516 17 E N 0.355 120.511 120.200 -0.073 0.000 2.397 17 E HA 0.407 4.757 4.350 0.000 0.000 0.254 17 E C 0.615 177.152 176.600 -0.105 0.000 1.231 17 E CA -0.479 55.872 56.400 -0.081 0.000 0.954 17 E CB 0.688 30.340 29.700 -0.080 0.000 1.024 17 E HN 0.384 nan 8.360 nan 0.000 0.481 18 R N 0.741 121.175 120.500 -0.111 0.000 2.428 18 R HA 0.414 4.754 4.340 0.000 0.000 0.294 18 R C -1.264 174.938 176.300 -0.164 0.000 1.000 18 R CA -0.393 55.627 56.100 -0.135 0.000 0.960 18 R CB 1.263 31.495 30.300 -0.113 0.000 1.076 18 R HN 0.287 nan 8.270 nan 0.000 0.475 19 V N 2.608 122.393 119.914 -0.215 0.000 2.876 19 V HA 0.556 4.676 4.120 0.000 0.000 0.312 19 V C -1.331 174.545 176.094 -0.363 0.000 1.085 19 V CA -0.369 61.749 62.300 -0.304 0.000 0.945 19 V CB 2.653 34.255 31.823 -0.369 0.000 1.017 19 V HN 0.897 nan 8.190 nan 0.000 0.428 20 S N 5.428 120.876 115.700 -0.420 0.000 2.594 20 S HA 0.716 5.186 4.470 0.000 0.000 0.296 20 S C -1.131 173.210 174.600 -0.432 0.000 1.124 20 S CA -0.262 57.734 58.200 -0.341 0.000 1.011 20 S CB 1.260 64.355 63.200 -0.174 0.000 1.016 20 S HN 0.525 nan 8.310 nan 0.000 0.485 21 F N 1.588 121.422 119.950 -0.193 0.000 2.422 21 F HA 0.618 5.145 4.527 0.000 0.000 0.333 21 F C 0.924 176.776 175.800 0.087 0.000 1.095 21 F CA -0.545 57.406 58.000 -0.081 0.000 1.038 21 F CB 1.519 40.418 39.000 -0.169 0.000 1.156 21 F HN 0.443 nan 8.300 nan 0.000 0.483 22 S N 1.743 117.672 115.700 0.382 0.000 2.472 22 S HA 0.608 5.078 4.470 0.000 0.000 0.303 22 S C -1.275 173.592 174.600 0.446 0.000 1.099 22 S CA -0.511 57.908 58.200 0.365 0.000 1.077 22 S CB 1.119 64.437 63.200 0.196 0.000 1.031 22 S HN 0.836 nan 8.310 nan 0.000 0.487 23 c N 5.730 124.593 118.600 0.439 0.000 2.383 23 c HA 0.727 5.297 4.570 0.000 0.000 0.330 23 c C -0.577 173.670 174.090 0.262 0.000 1.168 23 c CA -0.653 55.838 56.329 0.270 0.000 1.374 23 c CB -0.032 42.512 42.510 0.056 0.000 2.014 23 c HN 1.025 nan 8.230 nan 0.000 0.439 24 R N 4.470 125.072 120.500 0.171 0.000 2.255 24 R HA 0.731 5.071 4.340 0.000 0.000 0.326 24 R C -0.206 176.162 176.300 0.114 0.000 0.986 24 R CA 0.124 56.312 56.100 0.147 0.000 0.847 24 R CB 1.036 31.396 30.300 0.100 0.000 1.111 24 R HN 0.872 nan 8.270 nan 0.000 0.452 25 A N 2.818 125.723 122.820 0.142 0.000 2.310 25 A HA 0.305 4.625 4.320 0.000 0.000 0.299 25 A C 0.838 178.462 177.584 0.067 0.000 1.147 25 A CA -0.153 51.936 52.037 0.087 0.000 0.818 25 A CB 0.872 19.938 19.000 0.110 0.000 1.096 25 A HN 1.009 nan 8.150 nan 0.000 0.495 26 S N 0.808 116.532 115.700 0.040 0.000 2.507 26 S HA 0.014 4.484 4.470 0.000 0.000 0.235 26 S C 0.532 175.154 174.600 0.036 0.000 0.988 26 S CA 0.957 59.177 58.200 0.034 0.000 0.944 26 S CB -0.538 62.676 63.200 0.024 0.000 0.762 26 S HN 0.920 nan 8.310 nan 0.000 0.526 27 Q N -0.524 119.302 119.800 0.043 0.000 2.522 27 Q HA 0.522 4.862 4.340 0.000 0.000 0.285 27 Q C -1.159 174.878 176.000 0.062 0.000 0.982 27 Q CA -0.876 54.954 55.803 0.045 0.000 0.805 27 Q CB 1.003 29.763 28.738 0.036 0.000 1.457 27 Q HN -0.013 nan 8.270 nan 0.000 0.394 28 S N 0.977 116.713 115.700 0.060 0.000 2.544 28 S HA 0.181 4.651 4.470 0.000 0.000 0.290 28 S C 0.611 175.262 174.600 0.085 0.000 1.276 28 S CA -0.166 58.080 58.200 0.076 0.000 1.075 28 S CB -0.357 62.877 63.200 0.056 0.000 0.849 28 S HN 0.583 nan 8.310 nan 0.000 0.494 29 I N 2.576 123.222 120.570 0.127 0.000 3.966 29 I HA 0.502 4.672 4.170 0.000 0.000 0.324 29 I C 0.960 177.151 176.117 0.124 0.000 1.517 29 I CA -0.258 61.097 61.300 0.091 0.000 1.117 29 I CB -0.421 37.589 38.000 0.016 0.000 1.190 29 I HN 0.832 nan 8.210 nan 0.000 0.466 30 G N 3.051 111.951 108.800 0.166 0.000 2.565 30 G HA2 -0.386 3.574 3.960 0.000 0.000 0.295 30 G HA3 -0.386 3.574 3.960 0.000 0.000 0.295 30 G C 0.606 175.681 174.900 0.292 0.000 1.165 30 G CA 0.986 46.188 45.100 0.171 0.000 0.977 30 G HN 0.754 nan 8.290 nan 0.000 0.546 31 T N -2.647 112.046 114.554 0.232 0.000 3.288 31 T HA 0.436 4.786 4.350 0.000 0.000 0.293 31 T C -0.019 174.721 174.700 0.068 0.000 1.008 31 T CA 0.788 63.057 62.100 0.282 0.000 0.929 31 T CB 0.592 69.623 68.868 0.271 0.000 1.152 31 T HN 0.351 nan 8.240 nan 0.000 0.517 32 D N 2.011 122.371 120.400 -0.067 0.000 2.934 32 D HA 0.341 4.981 4.640 0.000 0.000 0.237 32 D C -0.474 175.347 176.300 -0.799 0.000 1.158 32 D CA -0.058 53.761 54.000 -0.302 0.000 0.971 32 D CB 0.124 40.849 40.800 -0.125 0.000 1.123 32 D HN 0.403 nan 8.370 nan 0.000 0.467 33 I N 0.801 120.763 120.570 -1.013 0.000 2.608 33 I HA 0.239 4.409 4.170 0.000 0.000 0.295 33 I C -0.942 174.481 176.117 -1.157 0.000 1.049 33 I CA -0.650 59.948 61.300 -1.170 0.000 1.063 33 I CB 1.674 38.833 38.000 -1.403 0.000 1.248 33 I HN 0.054 nan 8.210 nan 0.000 0.424 34 H N 4.236 122.996 119.070 -0.516 0.000 2.768 34 H HA 0.362 4.918 4.556 0.000 0.000 0.371 34 H C -1.732 173.375 175.328 -0.367 0.000 1.151 34 H CA -0.574 55.248 56.048 -0.375 0.000 1.165 34 H CB 1.194 30.733 29.762 -0.372 0.000 1.722 34 H HN 0.540 nan 8.280 nan 0.000 0.543 35 W N 1.441 122.639 121.300 -0.170 0.000 2.606 35 W HA 0.472 5.132 4.660 0.000 0.000 0.332 35 W C -0.886 175.434 176.519 -0.332 0.000 1.052 35 W CA -0.489 56.803 57.345 -0.089 0.000 1.223 35 W CB 1.098 30.545 29.460 -0.020 0.000 1.383 35 W HN 0.388 nan 8.180 nan 0.000 0.524 36 Y N 1.002 121.488 120.300 0.311 0.000 2.499 36 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 36 Y C -0.088 175.860 175.900 0.079 0.000 0.987 36 Y CA -1.443 56.748 58.100 0.151 0.000 1.044 36 Y CB 2.061 40.589 38.460 0.114 0.000 1.245 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.736 122.567 119.800 0.052 0.000 2.316 37 Q HA 0.396 4.736 4.340 0.000 0.000 0.264 37 Q C -1.531 174.377 176.000 -0.153 0.000 0.987 37 Q CA -0.831 54.812 55.803 -0.267 0.000 0.852 37 Q CB 1.900 30.431 28.738 -0.344 0.000 1.287 37 Q HN 0.837 nan 8.270 nan 0.000 0.448 38 Q N 4.107 123.787 119.800 -0.199 0.000 2.290 38 Q HA 0.373 4.713 4.340 0.000 0.000 0.269 38 Q C -1.199 174.736 176.000 -0.109 0.000 1.016 38 Q CA -0.473 55.279 55.803 -0.085 0.000 0.754 38 Q CB 1.463 30.217 28.738 0.026 0.000 1.247 38 Q HN 0.632 nan 8.270 nan 0.000 0.451 39 R N 0.941 121.390 120.500 -0.085 0.000 2.546 39 R HA 0.362 4.702 4.340 0.000 0.000 0.266 39 R C -0.209 176.071 176.300 -0.033 0.000 1.086 39 R CA -0.560 55.504 56.100 -0.060 0.000 1.160 39 R CB 0.727 30.998 30.300 -0.048 0.000 1.138 39 R HN 0.495 nan 8.270 nan 0.000 0.567 40 T N 3.031 117.572 114.554 -0.021 0.000 2.831 40 T HA -0.041 4.309 4.350 0.000 0.000 0.291 40 T C 0.593 175.284 174.700 -0.015 0.000 0.981 40 T CA 0.508 62.602 62.100 -0.009 0.000 1.174 40 T CB -0.206 68.660 68.868 -0.004 0.000 0.929 40 T HN 0.624 nan 8.240 nan 0.000 0.532 41 N N 0.503 119.196 118.700 -0.013 0.000 2.900 41 N HA -0.143 4.597 4.740 0.000 0.000 0.240 41 N C 0.568 176.062 175.510 -0.026 0.000 0.953 41 N CA 1.361 54.400 53.050 -0.018 0.000 0.950 41 N CB -1.154 37.324 38.487 -0.015 0.000 1.102 41 N HN 0.763 nan 8.380 nan 0.000 0.593 42 G N -0.342 108.440 108.800 -0.031 0.000 2.531 42 G HA2 0.626 4.586 3.960 0.000 0.000 0.313 42 G HA3 0.626 4.586 3.960 0.000 0.000 0.313 42 G C 0.112 174.985 174.900 -0.045 0.000 1.238 42 G CA 0.398 45.476 45.100 -0.036 0.000 0.994 42 G HN 0.268 nan 8.290 nan 0.000 0.493 43 S N -0.537 115.135 115.700 -0.047 0.000 2.718 43 S HA 0.702 5.172 4.470 0.000 0.000 0.300 43 S C -2.879 171.687 174.600 -0.057 0.000 1.117 43 S CA -1.299 56.863 58.200 -0.063 0.000 1.002 43 S CB 1.757 64.923 63.200 -0.057 0.000 1.092 43 S HN 0.329 nan 8.310 nan 0.000 0.542 44 P HA 0.224 nan 4.420 nan 0.000 0.266 44 P C -0.758 176.583 177.300 0.068 0.000 1.195 44 P CA -0.069 63.014 63.100 -0.028 0.000 0.768 44 P CB 0.302 31.902 31.700 -0.166 0.000 0.838 45 R N 3.368 123.941 120.500 0.122 0.000 2.473 45 R HA 0.345 4.685 4.340 0.000 0.000 0.303 45 R C -1.055 175.277 176.300 0.053 0.000 1.002 45 R CA -1.030 55.114 56.100 0.073 0.000 0.884 45 R CB 0.524 30.810 30.300 -0.024 0.000 1.173 45 R HN 0.331 nan 8.270 nan 0.000 0.464 46 L N 5.780 127.007 121.223 0.008 0.000 2.584 46 L HA 0.037 4.377 4.340 0.000 0.000 0.272 46 L C -0.119 176.609 176.870 -0.236 0.000 1.195 46 L CA 0.814 55.462 54.840 -0.320 0.000 0.920 46 L CB 0.503 42.403 42.059 -0.265 0.000 1.173 46 L HN 0.872 nan 8.230 nan 0.000 0.489 47 L N 5.418 126.488 121.223 -0.256 0.000 2.445 47 L HA 0.306 4.646 4.340 0.000 0.000 0.207 47 L C 0.100 176.906 176.870 -0.107 0.000 1.053 47 L CA 0.042 54.750 54.840 -0.219 0.000 0.841 47 L CB 0.130 42.011 42.059 -0.297 0.000 1.074 47 L HN 0.468 nan 8.230 nan 0.000 0.479 48 I N 0.935 121.484 120.570 -0.035 0.000 2.656 48 I HA 0.245 4.415 4.170 0.000 0.000 0.292 48 I C -0.822 175.346 176.117 0.086 0.000 1.144 48 I CA -0.434 60.908 61.300 0.071 0.000 1.038 48 I CB 2.140 40.237 38.000 0.162 0.000 1.244 48 I HN 0.150 nan 8.210 nan 0.000 0.420 49 K N 4.375 124.843 120.400 0.114 0.000 2.259 49 K HA 0.575 4.895 4.320 0.000 0.000 0.249 49 K C -1.012 175.755 176.600 0.279 0.000 0.942 49 K CA -0.648 55.738 56.287 0.166 0.000 0.816 49 K CB 1.556 34.089 32.500 0.054 0.000 1.155 49 K HN 0.440 nan 8.250 nan 0.000 0.428 50 Y N 1.177 121.637 120.300 0.268 0.000 3.168 50 Y HA -0.348 4.202 4.550 0.000 0.000 0.207 50 Y C 1.050 176.998 175.900 0.079 0.000 1.280 50 Y CA 0.919 59.061 58.100 0.069 0.000 1.235 50 Y CB -2.257 36.267 38.460 0.106 0.000 1.370 50 Y HN 1.078 nan 8.280 nan 0.000 0.537 51 A N -1.717 121.188 122.820 0.141 0.000 3.925 51 A HA -0.416 3.904 4.320 0.000 0.000 0.247 51 A C 1.707 179.470 177.584 0.299 0.000 0.630 51 A CA 2.841 55.058 52.037 0.300 0.000 1.174 51 A CB -2.067 17.189 19.000 0.427 0.000 1.222 51 A HN 1.609 nan 8.150 nan 0.000 0.676 52 S N -1.612 114.230 115.700 0.236 0.000 2.733 52 S HA 0.308 4.778 4.470 0.000 0.000 0.270 52 S C -0.044 174.642 174.600 0.144 0.000 1.062 52 S CA 0.462 58.766 58.200 0.174 0.000 1.256 52 S CB 0.042 63.329 63.200 0.145 0.000 1.187 52 S HN 0.616 nan 8.310 nan 0.000 0.666 53 E N 3.784 124.085 120.200 0.168 0.000 2.265 53 E HA 0.293 4.643 4.350 0.000 0.000 0.272 53 E C -0.101 176.564 176.600 0.108 0.000 1.067 53 E CA -0.148 56.334 56.400 0.135 0.000 0.900 53 E CB 0.798 30.598 29.700 0.167 0.000 1.017 53 E HN 0.587 nan 8.360 nan 0.000 0.431 54 S N 3.622 119.370 115.700 0.081 0.000 2.572 54 S HA 0.209 4.679 4.470 0.000 0.000 0.279 54 S C 0.358 174.986 174.600 0.047 0.000 1.341 54 S CA -0.704 57.535 58.200 0.065 0.000 1.043 54 S CB 0.760 63.997 63.200 0.061 0.000 0.887 54 S HN 0.312 nan 8.310 nan 0.000 0.516 55 I N 1.908 122.494 120.570 0.026 0.000 2.437 55 I HA 0.301 4.471 4.170 0.000 0.000 0.298 55 I C 0.886 177.009 176.117 0.010 0.000 0.984 55 I CA -0.444 60.860 61.300 0.007 0.000 1.214 55 I CB 1.489 39.472 38.000 -0.028 0.000 1.365 55 I HN 0.837 nan 8.210 nan 0.000 0.469 56 S N 3.411 119.117 115.700 0.010 0.000 2.516 56 S HA 0.366 4.836 4.470 0.000 0.000 0.282 56 S C 1.026 175.629 174.600 0.005 0.000 1.286 56 S CA 0.749 58.955 58.200 0.011 0.000 1.066 56 S CB 0.021 63.227 63.200 0.011 0.000 0.884 56 S HN 1.099 nan 8.310 nan 0.000 0.491 57 G N 3.955 112.762 108.800 0.011 0.000 2.176 57 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 57 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 57 G C -0.025 174.882 174.900 0.011 0.000 0.986 57 G CA 0.000 45.106 45.100 0.009 0.000 0.643 57 G HN 0.639 nan 8.290 nan 0.000 0.522 58 I N 1.640 122.219 120.570 0.015 0.000 2.359 58 I HA 0.369 4.539 4.170 0.000 0.000 0.294 58 I C -1.795 174.382 176.117 0.099 0.000 0.987 58 I CA -2.933 58.380 61.300 0.023 0.000 1.225 58 I CB 0.839 38.822 38.000 -0.029 0.000 1.366 58 I HN -0.158 nan 8.210 nan 0.000 0.466 59 P HA 0.020 nan 4.420 nan 0.000 0.264 59 P C 0.877 178.300 177.300 0.206 0.000 1.183 59 P CA 0.148 63.366 63.100 0.197 0.000 0.763 59 P CB 0.448 32.306 31.700 0.263 0.000 0.807 60 S N 2.965 118.729 115.700 0.108 0.000 2.500 60 S HA -0.189 4.281 4.470 0.000 0.000 0.239 60 S C 1.736 176.363 174.600 0.044 0.000 0.989 60 S CA 0.488 58.733 58.200 0.075 0.000 0.951 60 S CB -0.518 62.705 63.200 0.039 0.000 0.759 60 S HN 0.459 nan 8.310 nan 0.000 0.523 61 R N 0.177 120.687 120.500 0.016 0.000 2.152 61 R HA 0.036 4.376 4.340 0.000 0.000 0.232 61 R C -0.537 175.613 176.300 -0.251 0.000 1.117 61 R CA 0.708 56.724 56.100 -0.140 0.000 0.981 61 R CB -0.136 30.032 30.300 -0.221 0.000 0.870 61 R HN 0.430 nan 8.270 nan 0.000 0.451 62 F N 0.451 120.392 119.950 -0.015 0.000 2.404 62 F HA 0.211 4.738 4.527 0.000 0.000 0.345 62 F C 0.419 176.195 175.800 -0.041 0.000 1.110 62 F CA -0.026 57.954 58.000 -0.034 0.000 1.130 62 F CB 1.715 40.705 39.000 -0.017 0.000 1.129 62 F HN -0.045 nan 8.300 nan 0.000 0.500 63 S N 1.858 117.614 115.700 0.093 0.000 2.570 63 S HA 0.916 5.386 4.470 0.000 0.000 0.270 63 S C -0.852 173.744 174.600 -0.006 0.000 1.149 63 S CA -0.619 57.609 58.200 0.046 0.000 0.837 63 S CB 1.746 64.956 63.200 0.016 0.000 1.124 63 S HN 0.963 nan 8.310 nan 0.000 0.465 64 G N 0.311 109.129 108.800 0.030 0.000 2.574 64 G HA2 0.773 4.733 3.960 0.000 0.000 0.299 64 G HA3 0.773 4.733 3.960 0.000 0.000 0.299 64 G C -0.743 174.226 174.900 0.115 0.000 1.298 64 G CA -0.297 44.831 45.100 0.046 0.000 0.952 64 G HN 1.719 nan 8.290 nan 0.000 0.477 65 S N -0.923 114.871 115.700 0.156 0.000 2.638 65 S HA 0.959 5.429 4.470 0.000 0.000 0.274 65 S C 0.018 174.706 174.600 0.146 0.000 1.157 65 S CA 0.302 58.580 58.200 0.130 0.000 0.826 65 S CB 1.654 64.886 63.200 0.053 0.000 1.139 65 S HN 2.730 nan 8.310 nan 0.000 0.474 66 G N 0.019 108.830 108.800 0.019 0.000 2.462 66 G HA2 0.456 4.416 3.960 0.000 0.000 0.685 66 G HA3 0.456 4.416 3.960 0.000 0.000 0.685 66 G C -0.470 174.258 174.900 -0.287 0.000 1.295 66 G CA 0.234 45.197 45.100 -0.229 0.000 0.941 66 G HN 2.623 nan 8.290 nan 0.000 0.554 67 S N -1.562 113.756 115.700 -0.636 0.000 2.683 67 S HA 0.865 5.335 4.470 0.000 0.000 0.278 67 S C 1.089 175.498 174.600 -0.319 0.000 1.059 67 S CA 0.754 58.782 58.200 -0.287 0.000 0.847 67 S CB 1.065 64.253 63.200 -0.020 0.000 1.078 67 S HN 3.313 nan 8.310 nan 0.000 0.456 68 G N 1.570 110.369 108.800 -0.001 0.000 3.031 68 G HA2 -0.242 3.718 3.960 0.000 0.000 0.289 68 G HA3 -0.242 3.718 3.960 0.000 0.000 0.289 68 G C 0.809 175.760 174.900 0.084 0.000 1.393 68 G CA 1.319 46.432 45.100 0.020 0.000 1.010 68 G HN 2.395 nan 8.290 nan 0.000 0.579 69 T N -2.456 112.078 114.554 -0.034 0.000 3.058 69 T HA 0.461 4.811 4.350 0.000 0.000 0.278 69 T C -0.174 174.531 174.700 0.007 0.000 0.974 69 T CA 0.969 63.114 62.100 0.075 0.000 0.893 69 T CB 0.757 69.658 68.868 0.054 0.000 1.138 69 T HN 0.477 nan 8.240 nan 0.000 0.529 70 D N 0.872 121.087 120.400 -0.307 0.000 2.549 70 D HA 0.504 5.144 4.640 0.000 0.000 0.251 70 D C -1.487 174.466 176.300 -0.578 0.000 1.153 70 D CA -0.248 53.608 54.000 -0.241 0.000 0.861 70 D CB 1.677 42.397 40.800 -0.133 0.000 1.207 70 D HN 0.203 nan 8.370 nan 0.000 0.543 71 F N 0.311 120.345 119.950 0.140 0.000 2.563 71 F HA 0.453 4.980 4.527 0.000 0.000 0.316 71 F C 0.517 176.527 175.800 0.349 0.000 1.076 71 F CA -0.512 57.629 58.000 0.236 0.000 0.921 71 F CB 2.378 41.531 39.000 0.255 0.000 1.209 71 F HN -0.091 nan 8.300 nan 0.000 0.462 72 T N 3.231 118.060 114.554 0.459 0.000 2.921 72 T HA 0.531 4.881 4.350 0.000 0.000 0.297 72 T C -1.641 173.061 174.700 0.003 0.000 1.013 72 T CA -0.479 61.770 62.100 0.249 0.000 0.990 72 T CB 1.760 70.683 68.868 0.092 0.000 1.023 72 T HN 0.443 nan 8.240 nan 0.000 0.447 73 L N 2.714 123.681 121.223 -0.426 0.000 2.296 73 L HA 0.818 5.158 4.340 0.000 0.000 0.286 73 L C -0.596 176.112 176.870 -0.271 0.000 1.023 73 L CA 0.146 54.509 54.840 -0.796 0.000 0.812 73 L CB 1.484 42.410 42.059 -1.887 0.000 1.223 73 L HN 0.606 nan 8.230 nan 0.000 0.421 74 S N 5.449 121.044 115.700 -0.175 0.000 2.542 74 S HA 0.734 5.204 4.470 0.000 0.000 0.293 74 S C -0.707 173.788 174.600 -0.176 0.000 1.089 74 S CA -0.455 57.663 58.200 -0.136 0.000 0.961 74 S CB 1.502 64.632 63.200 -0.118 0.000 1.062 74 S HN 0.531 nan 8.310 nan 0.000 0.483 75 I N 2.733 123.155 120.570 -0.246 0.000 2.439 75 I HA 0.325 4.495 4.170 0.000 0.000 0.283 75 I C -0.957 174.988 176.117 -0.287 0.000 1.023 75 I CA -0.740 60.313 61.300 -0.412 0.000 1.100 75 I CB 1.573 39.281 38.000 -0.488 0.000 1.238 75 I HN 0.458 nan 8.210 nan 0.000 0.445 76 N N 3.967 122.517 118.700 -0.250 0.000 2.430 76 N HA 0.220 4.960 4.740 0.000 0.000 0.265 76 N C 0.072 175.483 175.510 -0.164 0.000 1.100 76 N CA 0.236 53.185 53.050 -0.169 0.000 0.961 76 N CB 0.924 39.337 38.487 -0.124 0.000 1.075 76 N HN 0.642 nan 8.380 nan 0.000 0.478 77 S N 0.908 116.528 115.700 -0.134 0.000 3.783 77 S HA -0.142 4.328 4.470 0.000 0.000 0.497 77 S C -0.078 174.450 174.600 -0.120 0.000 0.804 77 S CA -0.416 57.718 58.200 -0.110 0.000 1.361 77 S CB -1.392 61.755 63.200 -0.088 0.000 0.873 77 S HN 0.318 nan 8.310 nan 0.000 0.671 78 V N 3.922 123.765 119.914 -0.118 0.000 3.332 78 V HA 0.460 4.580 4.120 0.000 0.000 0.305 78 V C 0.760 176.818 176.094 -0.059 0.000 1.114 78 V CA 1.162 63.404 62.300 -0.097 0.000 1.194 78 V CB 0.786 32.561 31.823 -0.080 0.000 1.027 78 V HN 0.926 nan 8.190 nan 0.000 0.492 79 E N 0.493 120.676 120.200 -0.028 0.000 2.416 79 E HA 0.374 4.724 4.350 0.000 0.000 0.280 79 E C 0.291 176.896 176.600 0.009 0.000 1.055 79 E CA -0.370 56.020 56.400 -0.016 0.000 0.825 79 E CB 1.130 30.820 29.700 -0.017 0.000 1.312 79 E HN 0.218 nan 8.360 nan 0.000 0.452 80 S N 0.744 116.440 115.700 -0.008 0.000 2.393 80 S HA -0.380 4.090 4.470 0.000 0.000 0.235 80 S C 1.604 176.216 174.600 0.021 0.000 1.061 80 S CA 2.433 60.628 58.200 -0.008 0.000 1.129 80 S CB -0.725 62.458 63.200 -0.029 0.000 1.011 80 S HN 0.791 nan 8.310 nan 0.000 0.436 81 E N 1.197 121.417 120.200 0.033 0.000 2.267 81 E HA -0.213 4.137 4.350 0.000 0.000 0.197 81 E C 0.708 177.375 176.600 0.112 0.000 0.998 81 E CA 1.488 57.921 56.400 0.056 0.000 0.830 81 E CB -0.267 29.468 29.700 0.059 0.000 0.751 81 E HN 0.401 nan 8.360 nan 0.000 0.491 82 D N 0.694 121.184 120.400 0.151 0.000 2.349 82 D HA 0.076 4.716 4.640 0.000 0.000 0.224 82 D C 0.404 176.881 176.300 0.294 0.000 1.029 82 D CA 0.246 54.415 54.000 0.280 0.000 0.879 82 D CB 0.031 40.982 40.800 0.252 0.000 0.906 82 D HN 0.324 nan 8.370 nan 0.000 0.528 83 I N 1.483 122.153 120.570 0.166 0.000 2.581 83 I HA 0.175 4.345 4.170 0.000 0.000 0.285 83 I C 0.628 176.812 176.117 0.110 0.000 1.129 83 I CA 0.131 61.520 61.300 0.148 0.000 1.397 83 I CB 0.235 38.270 38.000 0.058 0.000 1.399 83 I HN -0.078 nan 8.210 nan 0.000 0.537 84 A N 5.934 128.840 122.820 0.145 0.000 2.428 84 A HA 0.430 4.750 4.320 0.000 0.000 0.304 84 A C -1.405 176.136 177.584 -0.072 0.000 1.085 84 A CA -0.833 51.176 52.037 -0.046 0.000 0.605 84 A CB 0.872 19.719 19.000 -0.255 0.000 1.393 84 A HN 0.646 nan 8.150 nan 0.000 0.541 85 N N -0.441 118.123 118.700 -0.225 0.000 2.430 85 N HA 0.616 5.356 4.740 0.000 0.000 0.292 85 N C -1.872 173.354 175.510 -0.474 0.000 1.051 85 N CA -0.034 52.884 53.050 -0.220 0.000 0.917 85 N CB 1.051 39.455 38.487 -0.138 0.000 1.164 85 N HN 0.481 nan 8.380 nan 0.000 0.484 86 Y N 1.683 121.791 120.300 -0.321 0.000 2.393 86 Y HA 0.417 4.967 4.550 0.000 0.000 0.341 86 Y C -0.872 174.875 175.900 -0.254 0.000 0.988 86 Y CA -0.584 57.373 58.100 -0.239 0.000 1.078 86 Y CB 1.020 39.149 38.460 -0.552 0.000 1.203 86 Y HN 0.427 nan 8.280 nan 0.000 0.453 87 Y N 1.236 121.705 120.300 0.281 0.000 2.477 87 Y HA 0.573 5.123 4.550 0.000 0.000 0.347 87 Y C -0.070 175.898 175.900 0.113 0.000 0.981 87 Y CA -1.432 56.778 58.100 0.184 0.000 1.033 87 Y CB 1.477 39.990 38.460 0.088 0.000 1.245 87 Y HN 0.743 nan 8.280 nan 0.000 0.455 88 c N 1.242 119.809 118.600 -0.055 0.000 2.349 88 c HA 0.831 5.401 4.570 0.000 0.000 0.361 88 c C -0.622 173.378 174.090 -0.150 0.000 1.189 88 c CA -0.664 55.347 56.329 -0.530 0.000 2.155 88 c CB 1.484 43.331 42.510 -1.105 0.000 2.336 88 c HN 0.854 nan 8.230 nan 0.000 0.540 89 Q N 1.428 121.056 119.800 -0.286 0.000 2.295 89 Q HA 0.438 4.778 4.340 0.000 0.000 0.268 89 Q C -1.709 173.995 176.000 -0.493 0.000 1.010 89 Q CA 0.016 55.613 55.803 -0.342 0.000 0.856 89 Q CB 2.334 30.938 28.738 -0.224 0.000 1.349 89 Q HN 1.007 nan 8.270 nan 0.000 0.412 90 Q N 0.779 120.265 119.800 -0.522 0.000 2.309 90 Q HA 0.600 4.940 4.340 0.000 0.000 0.264 90 Q C -0.570 175.089 176.000 -0.567 0.000 1.008 90 Q CA -0.437 55.049 55.803 -0.529 0.000 0.853 90 Q CB 1.902 30.409 28.738 -0.385 0.000 1.314 90 Q HN 0.514 nan 8.270 nan 0.000 0.448 91 S N 0.734 116.117 115.700 -0.528 0.000 2.754 91 S HA 0.178 4.648 4.470 0.000 0.000 0.247 91 S C 0.370 174.935 174.600 -0.058 0.000 1.031 91 S CA -0.167 57.709 58.200 -0.540 0.000 1.014 91 S CB -0.215 62.626 63.200 -0.599 0.000 0.918 91 S HN 0.685 nan 8.310 nan 0.000 0.519 92 N N 2.180 120.847 118.700 -0.055 0.000 2.148 92 N HA 0.086 4.826 4.740 0.000 0.000 0.186 92 N C 0.412 175.991 175.510 0.114 0.000 1.031 92 N CA 0.932 54.004 53.050 0.036 0.000 0.848 92 N CB 0.184 38.670 38.487 -0.002 0.000 1.005 92 N HN 0.387 nan 8.380 nan 0.000 0.427 93 R N -1.145 119.426 120.500 0.119 0.000 2.740 93 R HA 0.124 4.464 4.340 0.000 0.000 0.282 93 R C -0.186 176.249 176.300 0.224 0.000 0.969 93 R CA -0.887 55.310 56.100 0.161 0.000 0.918 93 R CB 1.004 31.368 30.300 0.107 0.000 1.175 93 R HN 0.156 nan 8.270 nan 0.000 0.464 94 W N 5.176 126.517 121.300 0.069 0.000 2.297 94 W HA -0.236 4.424 4.660 0.000 0.000 0.343 94 W C -1.082 175.403 176.519 -0.057 0.000 1.393 94 W CA 2.149 59.482 57.345 -0.020 0.000 1.240 94 W CB -1.531 27.885 29.460 -0.074 0.000 1.092 94 W HN 0.541 nan 8.180 nan 0.000 0.476 95 P HA -0.243 nan 4.420 nan 0.000 0.226 95 P C 1.001 177.995 177.300 -0.511 0.000 1.139 95 P CA 2.407 64.861 63.100 -1.076 0.000 0.777 95 P CB -0.606 30.744 31.700 -0.583 0.000 0.757 96 F N -3.099 116.553 119.950 -0.497 0.000 2.595 96 F HA -0.398 4.129 4.527 0.000 0.000 0.647 96 F C 0.989 176.523 175.800 -0.443 0.000 0.489 96 F CA 1.471 59.223 58.000 -0.412 0.000 0.686 96 F CB -2.573 36.170 39.000 -0.428 0.000 1.598 96 F HN 0.094 nan 8.300 nan 0.000 0.257 97 T N -0.956 113.458 114.554 -0.234 0.000 0.541 97 T HA -0.252 4.098 4.350 0.000 0.000 0.774 97 T C -0.694 173.765 174.700 -0.401 0.000 0.992 97 T CA 0.748 62.705 62.100 -0.240 0.000 4.077 97 T CB -0.951 67.833 68.868 -0.141 0.000 2.303 97 T HN 0.440 nan 8.240 nan 0.000 0.398 98 F N 1.316 121.199 119.950 -0.112 0.000 2.579 98 F HA 0.738 5.265 4.527 0.000 0.000 0.324 98 F C 1.266 177.035 175.800 -0.051 0.000 1.058 98 F CA -0.082 57.851 58.000 -0.112 0.000 0.944 98 F CB 1.960 40.866 39.000 -0.156 0.000 1.245 98 F HN 1.078 nan 8.300 nan 0.000 0.477 99 G N -0.228 108.711 108.800 0.233 0.000 2.580 99 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 99 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 99 G C 0.521 175.571 174.900 0.250 0.000 1.212 99 G CA -0.125 45.072 45.100 0.161 0.000 0.939 99 G HN 0.709 nan 8.290 nan 0.000 0.513 100 S N -0.992 114.809 115.700 0.169 0.000 2.453 100 S HA 0.363 4.833 4.470 0.000 0.000 0.231 100 S C 1.281 175.970 174.600 0.149 0.000 1.005 100 S CA 0.581 58.879 58.200 0.164 0.000 0.949 100 S CB -0.450 62.810 63.200 0.100 0.000 0.774 100 S HN 2.311 nan 8.310 nan 0.000 0.510 101 G N -0.353 108.459 108.800 0.019 0.000 2.697 101 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 101 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 101 G C -0.767 174.045 174.900 -0.147 0.000 1.179 101 G CA -0.607 44.243 45.100 -0.417 0.000 0.765 101 G HN 0.384 nan 8.290 nan 0.000 0.649 102 T N 1.518 116.014 114.554 -0.097 0.000 2.879 102 T HA 0.569 4.919 4.350 0.000 0.000 0.290 102 T C -0.064 174.766 174.700 0.217 0.000 0.993 102 T CA -0.594 61.602 62.100 0.160 0.000 0.975 102 T CB 1.766 70.895 68.868 0.434 0.000 0.981 102 T HN 0.735 nan 8.240 nan 0.000 0.439 103 K N 2.961 123.483 120.400 0.204 0.000 2.201 103 K HA 0.574 4.894 4.320 0.000 0.000 0.278 103 K C -0.838 175.958 176.600 0.326 0.000 1.027 103 K CA -0.911 55.509 56.287 0.223 0.000 0.909 103 K CB 0.499 33.078 32.500 0.131 0.000 1.062 103 K HN 0.397 nan 8.250 nan 0.000 0.465 104 L N 3.205 124.680 121.223 0.419 0.000 2.312 104 L HA 0.468 4.808 4.340 0.000 0.000 0.281 104 L C -0.812 176.192 176.870 0.223 0.000 1.070 104 L CA 0.316 55.377 54.840 0.368 0.000 0.805 104 L CB 1.039 43.411 42.059 0.522 0.000 1.174 104 L HN 0.825 nan 8.230 nan 0.000 0.434 105 E N 5.078 125.368 120.200 0.151 0.000 2.241 105 E HA 0.438 4.788 4.350 0.000 0.000 0.263 105 E C -1.429 175.231 176.600 0.100 0.000 0.882 105 E CA -0.587 55.896 56.400 0.137 0.000 0.769 105 E CB 1.240 31.032 29.700 0.153 0.000 1.185 105 E HN 0.682 nan 8.360 nan 0.000 0.415 106 I N 3.687 124.306 120.570 0.082 0.000 2.428 106 I HA 0.277 4.447 4.170 0.000 0.000 0.296 106 I C 0.120 176.247 176.117 0.016 0.000 0.985 106 I CA -0.733 60.582 61.300 0.024 0.000 1.260 106 I CB 1.355 39.341 38.000 -0.024 0.000 1.389 106 I HN 0.311 nan 8.210 nan 0.000 0.484 107 K N 7.046 127.431 120.400 -0.025 0.000 2.354 107 K HA 0.338 4.658 4.320 0.000 0.000 0.257 107 K C -0.333 176.113 176.600 -0.257 0.000 1.062 107 K CA -0.557 55.697 56.287 -0.054 0.000 0.971 107 K CB 0.970 33.510 32.500 0.067 0.000 1.305 107 K HN 0.610 nan 8.250 nan 0.000 0.449 108 R N 0.516 120.620 120.500 -0.661 0.000 2.603 108 R HA 0.650 4.990 4.340 0.000 0.000 0.231 108 R C -0.110 175.943 176.300 -0.412 0.000 1.263 108 R CA -0.860 54.949 56.100 -0.484 0.000 1.102 108 R CB 0.323 30.355 30.300 -0.445 0.000 1.527 108 R HN 0.283 nan 8.270 nan 0.000 0.554 109 A N 0.839 123.557 122.820 -0.169 0.000 2.351 109 A HA 0.175 4.495 4.320 0.000 0.000 0.257 109 A C -0.702 176.974 177.584 0.153 0.000 1.087 109 A CA -0.493 51.550 52.037 0.010 0.000 0.798 109 A CB -0.028 18.984 19.000 0.020 0.000 1.033 109 A HN 0.713 nan 8.150 nan 0.000 0.488 110 D N 0.170 120.733 120.400 0.271 0.000 2.449 110 D HA 0.450 5.090 4.640 0.000 0.000 0.236 110 D C 0.114 176.579 176.300 0.275 0.000 1.149 110 D CA 1.639 55.856 54.000 0.362 0.000 0.878 110 D CB 0.765 41.722 40.800 0.261 0.000 1.198 110 D HN 0.798 nan 8.370 nan 0.000 0.446 111 A N 0.780 123.793 122.820 0.323 0.000 2.488 111 A HA 0.700 5.020 4.320 0.000 0.000 0.298 111 A C -0.831 176.842 177.584 0.148 0.000 1.044 111 A CA -0.667 51.497 52.037 0.212 0.000 0.693 111 A CB 1.464 20.580 19.000 0.193 0.000 1.272 111 A HN 0.550 nan 8.150 nan 0.000 0.402 112 A N 3.715 126.582 122.820 0.079 0.000 2.327 112 A HA 0.790 5.110 4.320 0.000 0.000 0.283 112 A C -2.125 175.458 177.584 -0.002 0.000 1.127 112 A CA -1.472 50.550 52.037 -0.025 0.000 0.810 112 A CB -0.187 18.830 19.000 0.028 0.000 1.066 112 A HN 0.632 nan 8.150 nan 0.000 0.492 113 P HA 0.170 nan 4.420 nan 0.000 0.272 113 P C -0.479 176.869 177.300 0.080 0.000 1.240 113 P CA 0.108 63.273 63.100 0.108 0.000 0.791 113 P CB 0.552 32.278 31.700 0.044 0.000 0.978 114 T N 1.177 115.804 114.554 0.121 0.000 2.821 114 T HA 0.306 4.656 4.350 0.000 0.000 0.307 114 T C 0.069 174.841 174.700 0.120 0.000 1.034 114 T CA -0.394 61.763 62.100 0.094 0.000 0.953 114 T CB 0.242 69.164 68.868 0.091 0.000 0.968 114 T HN 0.076 nan 8.240 nan 0.000 0.462 115 V N 3.242 123.202 119.914 0.076 0.000 2.607 115 V HA 0.599 4.719 4.120 0.000 0.000 0.289 115 V C 0.330 176.457 176.094 0.053 0.000 1.053 115 V CA -0.464 61.878 62.300 0.070 0.000 0.996 115 V CB 1.547 33.370 31.823 -0.001 0.000 0.995 115 V HN 0.887 nan 8.190 nan 0.000 0.476 116 S N 4.183 119.929 115.700 0.076 0.000 2.668 116 S HA 0.578 5.048 4.470 0.000 0.000 0.277 116 S C -0.703 173.779 174.600 -0.196 0.000 1.170 116 S CA -0.357 57.800 58.200 -0.072 0.000 0.994 116 S CB 1.605 64.866 63.200 0.103 0.000 1.051 116 S HN 0.681 nan 8.310 nan 0.000 0.484 117 I N 2.951 123.298 120.570 -0.370 0.000 2.525 117 I HA 0.702 4.872 4.170 0.000 0.000 0.301 117 I C -1.782 173.993 176.117 -0.570 0.000 0.992 117 I CA -0.988 60.184 61.300 -0.215 0.000 1.162 117 I CB 0.891 38.898 38.000 0.012 0.000 1.332 117 I HN 0.554 nan 8.210 nan 0.000 0.458 118 F N 6.872 126.774 119.950 -0.080 0.000 2.562 118 F HA 0.495 5.022 4.527 0.000 0.000 0.319 118 F C -2.263 173.348 175.800 -0.315 0.000 1.154 118 F CA -2.046 55.822 58.000 -0.220 0.000 0.931 118 F CB 1.552 40.417 39.000 -0.224 0.000 1.198 118 F HN 0.250 nan 8.300 nan 0.000 0.444 119 P HA 0.245 nan 4.420 nan 0.000 0.274 119 P C -2.670 174.448 177.300 -0.303 0.000 1.237 119 P CA -1.460 61.221 63.100 -0.699 0.000 0.793 119 P CB 0.475 31.473 31.700 -1.171 0.000 0.977 120 P HA -0.026 nan 4.420 nan 0.000 0.269 120 P C 0.201 177.388 177.300 -0.189 0.000 1.211 120 P CA 0.456 63.370 63.100 -0.311 0.000 0.781 120 P CB 0.103 31.469 31.700 -0.556 0.000 0.877 121 S N -0.362 115.253 115.700 -0.142 0.000 2.586 121 S HA 0.192 4.662 4.470 0.000 0.000 0.274 121 S C 1.382 175.945 174.600 -0.063 0.000 1.281 121 S CA 0.098 58.246 58.200 -0.088 0.000 1.035 121 S CB 0.881 64.036 63.200 -0.075 0.000 0.962 121 S HN 0.477 nan 8.310 nan 0.000 0.512 122 S N 1.605 117.284 115.700 -0.035 0.000 2.383 122 S HA -0.207 4.263 4.470 0.000 0.000 0.229 122 S C 1.272 175.861 174.600 -0.017 0.000 1.030 122 S CA 1.362 59.554 58.200 -0.014 0.000 1.002 122 S CB -0.799 62.398 63.200 -0.004 0.000 0.829 122 S HN 0.811 nan 8.310 nan 0.000 0.467 123 E N 1.436 121.621 120.200 -0.026 0.000 2.106 123 E HA -0.111 4.239 4.350 0.000 0.000 0.192 123 E C 2.254 178.836 176.600 -0.032 0.000 0.984 123 E CA 1.264 57.649 56.400 -0.025 0.000 0.806 123 E CB -0.357 29.327 29.700 -0.027 0.000 0.750 123 E HN 0.793 nan 8.360 nan 0.000 0.458 124 Q N 0.481 120.252 119.800 -0.048 0.000 2.046 124 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 124 Q C 2.075 178.046 176.000 -0.049 0.000 0.975 124 Q CA 1.076 56.844 55.803 -0.059 0.000 0.836 124 Q CB -0.080 28.603 28.738 -0.091 0.000 0.896 124 Q HN 0.294 nan 8.270 nan 0.000 0.428 125 L N 0.226 121.422 121.223 -0.045 0.000 2.127 125 L HA -0.194 4.146 4.340 0.000 0.000 0.211 125 L C 2.413 179.285 176.870 0.004 0.000 1.089 125 L CA 1.492 56.324 54.840 -0.014 0.000 0.757 125 L CB -0.574 41.497 42.059 0.019 0.000 0.899 125 L HN 0.305 nan 8.230 nan 0.000 0.434 126 T N -0.890 113.663 114.554 -0.002 0.000 2.803 126 T HA -0.158 4.192 4.350 0.000 0.000 0.269 126 T C 1.808 176.508 174.700 -0.000 0.000 1.052 126 T CA 1.646 63.747 62.100 0.002 0.000 1.136 126 T CB -0.219 68.648 68.868 -0.002 0.000 0.864 126 T HN 0.534 nan 8.240 nan 0.000 0.467 127 S N 0.126 115.821 115.700 -0.008 0.000 2.605 127 S HA 0.424 4.894 4.470 0.000 0.000 0.217 127 S C 1.551 176.148 174.600 -0.006 0.000 0.958 127 S CA 0.263 58.458 58.200 -0.009 0.000 0.919 127 S CB -0.068 63.123 63.200 -0.016 0.000 0.780 127 S HN 0.692 nan 8.310 nan 0.000 0.507 128 G N -0.156 108.645 108.800 0.001 0.000 2.160 128 G HA2 0.015 3.975 3.960 0.000 0.000 0.244 128 G HA3 0.015 3.975 3.960 0.000 0.000 0.244 128 G C 0.209 175.110 174.900 0.001 0.000 1.022 128 G CA -0.266 44.840 45.100 0.009 0.000 0.741 128 G HN 1.210 nan 8.290 nan 0.000 0.508 129 G N -1.337 107.452 108.800 -0.020 0.000 2.563 129 G HA2 0.959 4.919 3.960 0.000 0.000 0.302 129 G HA3 0.959 4.919 3.960 0.000 0.000 0.302 129 G C -0.576 174.269 174.900 -0.092 0.000 1.301 129 G CA -0.010 45.065 45.100 -0.043 0.000 0.965 129 G HN 1.682 nan 8.290 nan 0.000 0.480 130 A N 0.567 123.307 122.820 -0.133 0.000 2.381 130 A HA 0.799 5.119 4.320 0.000 0.000 0.299 130 A C -0.476 176.945 177.584 -0.272 0.000 1.049 130 A CA -0.556 51.309 52.037 -0.287 0.000 0.715 130 A CB 1.680 20.416 19.000 -0.440 0.000 1.222 130 A HN 0.861 nan 8.150 nan 0.000 0.428 131 S N 1.223 116.752 115.700 -0.285 0.000 2.756 131 S HA 0.480 4.950 4.470 0.000 0.000 0.303 131 S C -0.517 173.951 174.600 -0.221 0.000 1.135 131 S CA -0.441 57.620 58.200 -0.230 0.000 1.066 131 S CB 1.364 64.463 63.200 -0.167 0.000 1.008 131 S HN 0.675 nan 8.310 nan 0.000 0.482 132 V N 4.107 123.893 119.914 -0.213 0.000 2.385 132 V HA 0.406 4.526 4.120 0.000 0.000 0.269 132 V C -0.032 176.100 176.094 0.063 0.000 1.043 132 V CA -0.568 61.712 62.300 -0.034 0.000 0.906 132 V CB 1.042 32.895 31.823 0.050 0.000 0.995 132 V HN 0.625 nan 8.190 nan 0.000 0.467 133 V N 4.468 124.458 119.914 0.127 0.000 2.435 133 V HA 0.430 4.550 4.120 0.000 0.000 0.290 133 V C -0.072 176.122 176.094 0.167 0.000 1.030 133 V CA -0.433 61.905 62.300 0.064 0.000 0.881 133 V CB 1.748 33.421 31.823 -0.250 0.000 0.983 133 V HN 1.005 nan 8.190 nan 0.000 0.445 134 c N 6.301 125.001 118.600 0.166 0.000 2.408 134 c HA 0.768 5.338 4.570 0.000 0.000 0.321 134 c C -0.970 173.167 174.090 0.077 0.000 1.245 134 c CA -0.599 55.785 56.329 0.091 0.000 1.523 134 c CB 0.409 42.925 42.510 0.009 0.000 2.178 134 c HN 0.677 nan 8.230 nan 0.000 0.488 135 F N 6.374 126.462 119.950 0.229 0.000 2.426 135 F HA 0.554 5.081 4.527 0.000 0.000 0.348 135 F C -0.030 175.854 175.800 0.140 0.000 1.124 135 F CA -1.242 56.864 58.000 0.176 0.000 1.008 135 F CB 1.443 40.570 39.000 0.213 0.000 1.139 135 F HN 0.224 nan 8.300 nan 0.000 0.452 136 L N 4.520 125.963 121.223 0.366 0.000 2.360 136 L HA 0.340 4.680 4.340 0.000 0.000 0.265 136 L C -0.269 176.868 176.870 0.446 0.000 1.066 136 L CA -0.155 54.879 54.840 0.323 0.000 0.929 136 L CB -0.086 42.119 42.059 0.245 0.000 1.306 136 L HN 0.595 nan 8.230 nan 0.000 0.434 137 N N 3.383 122.261 118.700 0.297 0.000 2.487 137 N HA 0.287 5.027 4.740 0.000 0.000 0.292 137 N C -0.017 175.567 175.510 0.125 0.000 1.108 137 N CA -0.705 52.437 53.050 0.153 0.000 0.956 137 N CB 0.904 39.424 38.487 0.056 0.000 1.176 137 N HN 0.389 nan 8.380 nan 0.000 0.484 138 N N 1.098 119.770 118.700 -0.048 0.000 2.714 138 N HA -0.190 4.550 4.740 0.000 0.000 0.253 138 N C -1.273 174.254 175.510 0.029 0.000 1.024 138 N CA 0.769 53.780 53.050 -0.065 0.000 0.726 138 N CB -1.253 37.228 38.487 -0.011 0.000 0.908 138 N HN 0.394 nan 8.380 nan 0.000 0.542 139 F N -2.110 117.898 119.950 0.097 0.000 2.458 139 F HA 0.485 5.012 4.527 0.000 0.000 0.330 139 F C 1.215 177.187 175.800 0.288 0.000 1.082 139 F CA -1.270 56.761 58.000 0.051 0.000 0.995 139 F CB 0.554 39.430 39.000 -0.207 0.000 1.170 139 F HN 0.001 nan 8.300 nan 0.000 0.478 140 Y N 2.673 123.199 120.300 0.376 0.000 2.256 140 Y HA 0.252 4.802 4.550 0.000 0.000 0.267 140 Y C -1.400 174.772 175.900 0.453 0.000 1.069 140 Y CA -0.284 58.045 58.100 0.382 0.000 1.070 140 Y CB -0.588 38.027 38.460 0.258 0.000 1.020 140 Y HN 0.355 nan 8.280 nan 0.000 0.476 141 P HA -0.093 nan 4.420 nan 0.000 0.256 141 P C -0.514 176.768 177.300 -0.029 0.000 1.189 141 P CA 0.779 63.581 63.100 -0.497 0.000 0.808 141 P CB 0.456 31.956 31.700 -0.333 0.000 0.793 142 K N 2.329 122.526 120.400 -0.337 0.000 2.286 142 K HA -0.142 4.178 4.320 0.000 0.000 0.203 142 K C 0.089 176.737 176.600 0.081 0.000 1.045 142 K CA 0.819 56.995 56.287 -0.184 0.000 0.935 142 K CB -0.443 31.475 32.500 -0.970 0.000 0.737 142 K HN 0.337 nan 8.250 nan 0.000 0.460 143 D N 1.785 122.131 120.400 -0.090 0.000 2.412 143 D HA 0.146 4.786 4.640 0.000 0.000 0.257 143 D C -0.141 176.115 176.300 -0.073 0.000 1.217 143 D CA 0.615 54.553 54.000 -0.103 0.000 0.897 143 D CB 0.722 41.423 40.800 -0.166 0.000 1.132 143 D HN 0.299 nan 8.370 nan 0.000 0.493 144 I N 1.482 122.035 120.570 -0.029 0.000 2.908 144 I HA 0.239 4.409 4.170 0.000 0.000 0.300 144 I C -1.834 174.298 176.117 0.024 0.000 1.385 144 I CA -0.855 60.404 61.300 -0.068 0.000 1.004 144 I CB 2.324 40.102 38.000 -0.371 0.000 1.309 144 I HN 0.311 nan 8.210 nan 0.000 0.449 145 N N 4.938 123.640 118.700 0.002 0.000 2.242 145 N HA 0.648 5.388 4.740 0.000 0.000 0.292 145 N C -2.020 173.500 175.510 0.017 0.000 1.125 145 N CA -0.665 52.417 53.050 0.052 0.000 0.783 145 N CB 2.395 40.903 38.487 0.035 0.000 1.558 145 N HN 0.354 nan 8.380 nan 0.000 0.472 146 V N 0.474 120.415 119.914 0.045 0.000 2.588 146 V HA 0.605 4.725 4.120 0.000 0.000 0.304 146 V C -1.078 175.008 176.094 -0.014 0.000 1.042 146 V CA -0.706 61.578 62.300 -0.026 0.000 0.877 146 V CB 1.467 33.273 31.823 -0.029 0.000 0.996 146 V HN 0.906 nan 8.190 nan 0.000 0.425 147 K N 5.487 125.826 120.400 -0.101 0.000 2.292 147 K HA 0.512 4.832 4.320 0.000 0.000 0.257 147 K C -1.744 174.771 176.600 -0.142 0.000 0.940 147 K CA -0.587 55.677 56.287 -0.039 0.000 0.811 147 K CB 1.396 33.885 32.500 -0.018 0.000 1.120 147 K HN 0.680 nan 8.250 nan 0.000 0.428 148 W N 3.061 124.367 121.300 0.011 0.000 2.496 148 W HA 0.445 5.106 4.660 0.000 0.000 0.327 148 W C -0.321 176.184 176.519 -0.023 0.000 1.086 148 W CA -0.440 56.910 57.345 0.008 0.000 1.222 148 W CB 1.574 31.048 29.460 0.024 0.000 1.304 148 W HN 0.297 nan 8.180 nan 0.000 0.547 149 K N 3.424 123.943 120.400 0.198 0.000 2.468 149 K HA 0.561 4.881 4.320 0.000 0.000 0.252 149 K C -1.202 175.382 176.600 -0.027 0.000 0.932 149 K CA -0.790 55.526 56.287 0.049 0.000 0.794 149 K CB 2.168 34.659 32.500 -0.015 0.000 1.241 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.817 123.289 120.570 -0.163 0.000 2.389 150 I HA 0.127 4.297 4.170 0.000 0.000 0.288 150 I C -0.531 175.386 176.117 -0.335 0.000 0.999 150 I CA -0.437 60.611 61.300 -0.421 0.000 1.129 150 I CB 1.625 39.256 38.000 -0.615 0.000 1.288 150 I HN 0.698 nan 8.210 nan 0.000 0.444 151 D N 5.645 125.856 120.400 -0.314 0.000 2.689 151 D HA -0.199 4.441 4.640 0.000 0.000 0.237 151 D C 1.165 177.399 176.300 -0.111 0.000 1.148 151 D CA 1.511 55.408 54.000 -0.171 0.000 0.656 151 D CB -0.739 40.002 40.800 -0.097 0.000 1.050 151 D HN 1.156 nan 8.370 nan 0.000 0.426 152 G N -1.217 107.520 108.800 -0.105 0.000 2.267 152 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 152 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 152 G C 0.443 175.308 174.900 -0.057 0.000 0.998 152 G CA 0.600 45.659 45.100 -0.068 0.000 0.620 152 G HN 0.580 nan 8.290 nan 0.000 0.529 153 S N 0.929 116.586 115.700 -0.071 0.000 2.457 153 S HA 0.487 4.957 4.470 0.000 0.000 0.289 153 S C 0.172 174.746 174.600 -0.045 0.000 1.163 153 S CA -0.368 57.800 58.200 -0.053 0.000 1.078 153 S CB 1.863 65.031 63.200 -0.053 0.000 0.987 153 S HN 0.545 nan 8.310 nan 0.000 0.482 154 E N 1.920 122.111 120.200 -0.016 0.000 2.502 154 E HA 0.012 4.362 4.350 0.000 0.000 0.261 154 E C -0.048 176.564 176.600 0.020 0.000 0.974 154 E CA -0.000 56.409 56.400 0.014 0.000 0.936 154 E CB 0.468 30.181 29.700 0.020 0.000 0.926 154 E HN 0.309 nan 8.360 nan 0.000 0.459 155 R N 2.646 123.185 120.500 0.066 0.000 2.670 155 R HA 0.202 4.542 4.340 0.000 0.000 0.289 155 R C -0.154 176.198 176.300 0.086 0.000 0.965 155 R CA -0.099 56.032 56.100 0.052 0.000 0.899 155 R CB 1.304 31.628 30.300 0.040 0.000 1.173 155 R HN 0.702 nan 8.270 nan 0.000 0.456 156 Q N 1.065 120.891 119.800 0.043 0.000 2.279 156 Q HA 0.279 4.619 4.340 0.000 0.000 0.261 156 Q C -0.490 175.520 176.000 0.016 0.000 0.796 156 Q CA -0.139 55.694 55.803 0.050 0.000 0.971 156 Q CB 0.751 29.518 28.738 0.048 0.000 1.179 156 Q HN 0.534 nan 8.270 nan 0.000 0.505 157 N N 0.189 118.887 118.700 -0.004 0.000 2.529 157 N HA 0.351 5.091 4.740 0.000 0.000 0.278 157 N C 0.299 175.778 175.510 -0.053 0.000 1.146 157 N CA 1.094 54.134 53.050 -0.017 0.000 0.980 157 N CB 1.183 39.666 38.487 -0.007 0.000 1.124 157 N HN 0.302 nan 8.380 nan 0.000 0.458 158 G N -0.249 108.518 108.800 -0.054 0.000 2.147 158 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 158 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 158 G C -0.585 174.224 174.900 -0.151 0.000 1.005 158 G CA -0.010 45.037 45.100 -0.088 0.000 0.713 158 G HN 0.446 nan 8.290 nan 0.000 0.515 159 V N 1.078 120.917 119.914 -0.125 0.000 2.448 159 V HA 0.707 4.827 4.120 0.000 0.000 0.295 159 V C 0.387 176.451 176.094 -0.049 0.000 1.025 159 V CA -0.723 61.483 62.300 -0.157 0.000 0.859 159 V CB 1.791 33.527 31.823 -0.145 0.000 0.988 159 V HN 0.309 nan 8.190 nan 0.000 0.431 160 L N 5.096 126.286 121.223 -0.054 0.000 2.365 160 L HA 0.663 5.003 4.340 0.000 0.000 0.273 160 L C -0.476 176.366 176.870 -0.047 0.000 1.000 160 L CA -0.590 54.237 54.840 -0.021 0.000 0.819 160 L CB 2.188 44.230 42.059 -0.027 0.000 1.284 160 L HN 0.563 nan 8.230 nan 0.000 0.418 161 N N 0.977 119.615 118.700 -0.104 0.000 2.362 161 N HA 0.577 5.317 4.740 0.000 0.000 0.299 161 N C -1.156 174.018 175.510 -0.560 0.000 1.170 161 N CA -0.488 52.327 53.050 -0.392 0.000 0.825 161 N CB 2.288 40.414 38.487 -0.602 0.000 1.299 161 N HN 0.448 nan 8.380 nan 0.000 0.502 162 S N 0.016 115.257 115.700 -0.766 0.000 2.536 162 S HA 0.627 5.097 4.470 0.000 0.000 0.271 162 S C -1.928 172.374 174.600 -0.496 0.000 1.134 162 S CA -0.725 57.232 58.200 -0.404 0.000 0.897 162 S CB 0.756 63.892 63.200 -0.107 0.000 1.094 162 S HN 0.416 nan 8.310 nan 0.000 0.473 163 W N 2.977 124.357 121.300 0.133 0.000 2.702 163 W HA 0.366 5.026 4.660 0.000 0.000 0.331 163 W C 0.253 176.845 176.519 0.123 0.000 1.049 163 W CA -0.767 56.672 57.345 0.157 0.000 1.230 163 W CB 1.670 31.233 29.460 0.171 0.000 1.408 163 W HN 0.779 nan 8.180 nan 0.000 0.492 164 T N -1.040 113.687 114.554 0.288 0.000 2.913 164 T HA 0.251 4.601 4.350 0.000 0.000 0.287 164 T C -0.172 174.653 174.700 0.209 0.000 1.008 164 T CA -0.358 61.842 62.100 0.166 0.000 1.067 164 T CB 1.829 70.723 68.868 0.043 0.000 0.996 164 T HN 0.175 nan 8.240 nan 0.000 0.513 165 D N 0.403 120.877 120.400 0.123 0.000 2.384 165 D HA 0.172 4.812 4.640 0.000 0.000 0.244 165 D C 0.323 176.568 176.300 -0.092 0.000 1.251 165 D CA -0.155 53.915 54.000 0.115 0.000 0.961 165 D CB 0.443 41.289 40.800 0.076 0.000 1.116 165 D HN 0.699 nan 8.370 nan 0.000 0.484 166 Q N 0.808 120.459 119.800 -0.247 0.000 2.283 166 Q HA -0.048 4.292 4.340 0.000 0.000 0.301 166 Q C -0.819 174.977 176.000 -0.341 0.000 1.063 166 Q CA 0.084 55.476 55.803 -0.684 0.000 0.952 166 Q CB 0.463 28.925 28.738 -0.459 0.000 1.166 166 Q HN 0.353 nan 8.270 nan 0.000 0.381 167 D N 1.068 121.253 120.400 -0.359 0.000 2.424 167 D HA -0.026 4.614 4.640 0.000 0.000 0.244 167 D C 0.403 176.622 176.300 -0.135 0.000 1.134 167 D CA 0.341 54.222 54.000 -0.198 0.000 0.881 167 D CB 0.803 41.493 40.800 -0.184 0.000 1.191 167 D HN 0.535 nan 8.370 nan 0.000 0.445 168 S N 2.689 118.339 115.700 -0.083 0.000 2.634 168 S HA 0.057 4.527 4.470 0.000 0.000 0.221 168 S C 1.173 175.750 174.600 -0.038 0.000 0.952 168 S CA -0.180 57.993 58.200 -0.046 0.000 0.930 168 S CB 0.092 63.278 63.200 -0.023 0.000 0.780 168 S HN 0.537 nan 8.310 nan 0.000 0.498 169 K N 1.010 121.377 120.400 -0.055 0.000 2.367 169 K HA 0.080 4.400 4.320 0.000 0.000 0.198 169 K C 0.337 176.909 176.600 -0.048 0.000 1.132 169 K CA 1.151 57.411 56.287 -0.044 0.000 0.941 169 K CB 0.375 32.848 32.500 -0.045 0.000 1.052 169 K HN 0.470 nan 8.250 nan 0.000 0.507 170 D N -1.992 118.368 120.400 -0.066 0.000 2.525 170 D HA 0.125 4.765 4.640 0.000 0.000 0.231 170 D C -0.211 176.035 176.300 -0.090 0.000 1.216 170 D CA 0.033 53.993 54.000 -0.066 0.000 0.813 170 D CB 0.863 41.630 40.800 -0.055 0.000 1.108 170 D HN -0.020 nan 8.370 nan 0.000 0.524 171 S N -0.882 114.750 115.700 -0.113 0.000 3.450 171 S HA -0.164 4.306 4.470 0.000 0.000 0.288 171 S C 0.563 175.070 174.600 -0.155 0.000 1.256 171 S CA 1.001 59.115 58.200 -0.143 0.000 0.910 171 S CB -2.546 60.570 63.200 -0.140 0.000 1.090 171 S HN 0.867 nan 8.310 nan 0.000 0.630 172 T N -1.451 113.005 114.554 -0.163 0.000 2.893 172 T HA 0.788 5.138 4.350 0.000 0.000 0.279 172 T C -0.355 174.123 174.700 -0.369 0.000 0.991 172 T CA -0.591 61.450 62.100 -0.098 0.000 0.950 172 T CB 1.023 69.863 68.868 -0.046 0.000 1.223 172 T HN 0.157 nan 8.240 nan 0.000 0.585 173 Y N -0.916 119.200 120.300 -0.308 0.000 2.562 173 Y HA 0.689 5.239 4.550 0.000 0.000 0.343 173 Y C 0.301 175.640 175.900 -0.935 0.000 1.025 173 Y CA -0.817 56.977 58.100 -0.509 0.000 1.082 173 Y CB 2.710 40.904 38.460 -0.444 0.000 1.264 173 Y HN 0.804 nan 8.280 nan 0.000 0.478 174 S N 2.560 118.050 115.700 -0.349 0.000 2.564 174 S HA 0.698 5.168 4.470 0.000 0.000 0.274 174 S C -1.358 173.336 174.600 0.156 0.000 1.124 174 S CA -0.896 57.202 58.200 -0.170 0.000 0.869 174 S CB 2.034 65.167 63.200 -0.112 0.000 1.105 174 S HN 0.656 nan 8.310 nan 0.000 0.472 175 M N 2.251 122.033 119.600 0.305 0.000 2.550 175 M HA 0.650 5.130 4.480 0.000 0.000 0.292 175 M C -1.614 174.769 176.300 0.138 0.000 1.221 175 M CA -0.453 54.939 55.300 0.153 0.000 0.873 175 M CB 2.109 34.834 32.600 0.208 0.000 1.727 175 M HN 0.763 nan 8.290 nan 0.000 0.459 176 S N 1.530 117.234 115.700 0.006 0.000 2.521 176 S HA 0.706 5.176 4.470 0.000 0.000 0.295 176 S C -1.083 173.532 174.600 0.025 0.000 1.098 176 S CA -0.663 57.644 58.200 0.177 0.000 0.999 176 S CB 1.877 65.223 63.200 0.244 0.000 1.034 176 S HN 0.674 nan 8.310 nan 0.000 0.483 177 S N 1.724 117.508 115.700 0.140 0.000 2.707 177 S HA 0.654 5.124 4.470 0.000 0.000 0.303 177 S C -1.107 173.660 174.600 0.278 0.000 1.132 177 S CA -0.412 57.917 58.200 0.215 0.000 1.046 177 S CB 0.893 64.323 63.200 0.384 0.000 1.004 177 S HN 0.804 nan 8.310 nan 0.000 0.483 178 T N 5.310 119.909 114.554 0.075 0.000 2.791 178 T HA 0.408 4.758 4.350 0.000 0.000 0.288 178 T C -0.857 173.681 174.700 -0.269 0.000 0.999 178 T CA -0.427 61.632 62.100 -0.067 0.000 0.952 178 T CB 0.973 69.799 68.868 -0.070 0.000 0.938 178 T HN 0.518 nan 8.240 nan 0.000 0.444 179 L N 4.314 125.202 121.223 -0.558 0.000 2.257 179 L HA 0.546 4.886 4.340 0.000 0.000 0.290 179 L C -0.223 176.429 176.870 -0.364 0.000 1.044 179 L CA 0.181 54.633 54.840 -0.646 0.000 0.810 179 L CB 0.624 41.972 42.059 -1.185 0.000 1.193 179 L HN 0.534 nan 8.230 nan 0.000 0.425 180 T N 6.856 121.270 114.554 -0.234 0.000 2.758 180 T HA 0.664 5.014 4.350 0.000 0.000 0.285 180 T C -0.171 174.468 174.700 -0.102 0.000 0.981 180 T CA -0.261 61.746 62.100 -0.155 0.000 0.965 180 T CB 0.655 69.456 68.868 -0.112 0.000 0.927 180 T HN 0.488 nan 8.240 nan 0.000 0.448 181 L N 1.282 122.461 121.223 -0.074 0.000 2.303 181 L HA 0.641 4.981 4.340 0.000 0.000 0.256 181 L C 0.565 177.442 176.870 0.012 0.000 1.034 181 L CA -1.195 53.647 54.840 0.002 0.000 0.832 181 L CB 2.145 44.258 42.059 0.090 0.000 1.403 181 L HN 0.467 nan 8.230 nan 0.000 0.419 182 T N -0.833 113.752 114.554 0.051 0.000 2.882 182 T HA 0.113 4.463 4.350 0.000 0.000 0.287 182 T C 0.947 175.707 174.700 0.100 0.000 1.014 182 T CA -0.166 61.964 62.100 0.049 0.000 1.049 182 T CB 1.166 70.061 68.868 0.047 0.000 1.001 182 T HN 0.696 nan 8.240 nan 0.000 0.525 183 K N 1.569 122.021 120.400 0.087 0.000 2.059 183 K HA -0.199 4.121 4.320 0.000 0.000 0.212 183 K C 1.354 178.062 176.600 0.180 0.000 1.050 183 K CA 2.536 58.911 56.287 0.147 0.000 0.927 183 K CB -0.253 32.306 32.500 0.097 0.000 0.714 183 K HN 0.653 nan 8.250 nan 0.000 0.447 184 D N 0.263 120.731 120.400 0.112 0.000 2.120 184 D HA -0.218 4.422 4.640 0.000 0.000 0.191 184 D C 1.788 178.153 176.300 0.108 0.000 0.994 184 D CA 1.741 55.791 54.000 0.084 0.000 0.838 184 D CB -0.399 40.432 40.800 0.052 0.000 0.976 184 D HN 0.334 nan 8.370 nan 0.000 0.447 185 E N -0.668 119.611 120.200 0.131 0.000 2.169 185 E HA -0.281 4.069 4.350 0.000 0.000 0.202 185 E C 1.967 178.758 176.600 0.319 0.000 1.016 185 E CA 1.211 57.724 56.400 0.188 0.000 0.817 185 E CB -0.408 29.399 29.700 0.178 0.000 0.736 185 E HN 0.520 nan 8.360 nan 0.000 0.462 186 Y N 0.721 121.132 120.300 0.186 0.000 2.243 186 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 186 Y C 1.891 177.934 175.900 0.239 0.000 1.124 186 Y CA 1.623 59.878 58.100 0.259 0.000 1.159 186 Y CB -0.064 38.463 38.460 0.112 0.000 1.008 186 Y HN -0.010 nan 8.280 nan 0.000 0.527 187 E N 1.115 121.328 120.200 0.020 0.000 2.153 187 E HA -0.175 4.175 4.350 0.000 0.000 0.194 187 E C 0.938 177.476 176.600 -0.104 0.000 0.988 187 E CA 1.249 57.592 56.400 -0.095 0.000 0.811 187 E CB -0.308 29.399 29.700 0.013 0.000 0.746 187 E HN 0.651 nan 8.360 nan 0.000 0.466 188 R N 0.726 121.171 120.500 -0.091 0.000 3.863 188 R HA 0.254 4.594 4.340 0.000 0.000 0.304 188 R C -0.307 175.735 176.300 -0.430 0.000 1.485 188 R CA -0.116 55.861 56.100 -0.205 0.000 1.355 188 R CB 0.007 30.183 30.300 -0.207 0.000 1.457 188 R HN -0.062 nan 8.270 nan 0.000 0.669 189 H N -0.100 118.918 119.070 -0.087 0.000 3.112 189 H HA 0.134 4.690 4.556 0.000 0.000 0.347 189 H C -0.736 174.504 175.328 -0.148 0.000 1.188 189 H CA -0.897 55.066 56.048 -0.142 0.000 1.240 189 H CB 1.965 31.611 29.762 -0.195 0.000 1.920 189 H HN 0.245 nan 8.280 nan 0.000 0.535 190 N N 0.809 119.487 118.700 -0.037 0.000 2.324 190 N HA -0.033 4.707 4.740 0.000 0.000 0.192 190 N C 0.182 175.641 175.510 -0.085 0.000 1.046 190 N CA 0.205 53.226 53.050 -0.049 0.000 0.898 190 N CB 0.552 39.011 38.487 -0.045 0.000 1.079 190 N HN 0.293 nan 8.380 nan 0.000 0.456 191 S N -0.784 114.799 115.700 -0.195 0.000 2.541 191 S HA 0.392 4.862 4.470 0.000 0.000 0.283 191 S C -1.606 172.728 174.600 -0.444 0.000 1.196 191 S CA -0.554 57.511 58.200 -0.226 0.000 1.062 191 S CB 0.358 63.471 63.200 -0.145 0.000 1.009 191 S HN 0.244 nan 8.310 nan 0.000 0.502 192 Y N 1.598 121.672 120.300 -0.377 0.000 2.391 192 Y HA 0.499 5.049 4.550 0.000 0.000 0.341 192 Y C 0.659 176.468 175.900 -0.152 0.000 0.965 192 Y CA -0.663 57.293 58.100 -0.240 0.000 1.067 192 Y CB 2.189 40.442 38.460 -0.344 0.000 1.199 192 Y HN 0.766 nan 8.280 nan 0.000 0.450 193 T N -1.140 113.466 114.554 0.086 0.000 2.901 193 T HA 0.628 4.978 4.350 0.000 0.000 0.293 193 T C -1.319 173.237 174.700 -0.239 0.000 1.084 193 T CA -0.870 61.206 62.100 -0.039 0.000 1.008 193 T CB 1.691 70.518 68.868 -0.068 0.000 1.170 193 T HN 0.782 nan 8.240 nan 0.000 0.509 194 c N 2.109 120.489 118.600 -0.368 0.000 2.383 194 c HA 0.610 5.181 4.570 0.000 0.000 0.330 194 c C -0.744 173.125 174.090 -0.368 0.000 1.168 194 c CA -0.305 55.623 56.329 -0.668 0.000 1.374 194 c CB -0.401 41.665 42.510 -0.741 0.000 2.014 194 c HN 0.973 nan 8.230 nan 0.000 0.439 195 E N 3.974 123.979 120.200 -0.324 0.000 2.145 195 E HA 0.593 4.943 4.350 0.000 0.000 0.270 195 E C -0.490 176.018 176.600 -0.153 0.000 0.906 195 E CA -0.226 56.065 56.400 -0.182 0.000 0.761 195 E CB 1.874 31.501 29.700 -0.122 0.000 1.116 195 E HN 0.801 nan 8.360 nan 0.000 0.408 196 A N 2.961 125.712 122.820 -0.115 0.000 2.287 196 A HA 0.501 4.821 4.320 0.000 0.000 0.317 196 A C -0.289 177.262 177.584 -0.056 0.000 1.220 196 A CA -0.643 51.340 52.037 -0.091 0.000 0.835 196 A CB 0.864 19.805 19.000 -0.099 0.000 1.180 196 A HN 0.492 nan 8.150 nan 0.000 0.500 197 T N 2.779 117.309 114.554 -0.040 0.000 2.794 197 T HA 0.610 4.960 4.350 0.000 0.000 0.280 197 T C -0.549 174.163 174.700 0.019 0.000 0.987 197 T CA -0.225 61.866 62.100 -0.014 0.000 0.993 197 T CB 0.749 69.603 68.868 -0.023 0.000 0.939 197 T HN 0.734 nan 8.240 nan 0.000 0.449 198 H N 1.578 120.591 119.070 -0.096 0.000 3.046 198 H HA 0.278 4.834 4.556 0.000 0.000 0.363 198 H C 0.710 176.000 175.328 -0.063 0.000 1.203 198 H CA -0.686 55.295 56.048 -0.112 0.000 1.169 198 H CB 1.917 31.582 29.762 -0.161 0.000 1.851 198 H HN 0.669 nan 8.280 nan 0.000 0.546 199 K N 1.353 121.401 120.400 -0.587 0.000 2.259 199 K HA -0.194 4.126 4.320 0.000 0.000 0.206 199 K C 1.118 177.668 176.600 -0.083 0.000 1.044 199 K CA 2.444 58.525 56.287 -0.344 0.000 0.931 199 K CB -0.023 32.206 32.500 -0.450 0.000 0.726 199 K HN 0.652 nan 8.250 nan 0.000 0.467 200 T N -2.706 111.941 114.554 0.155 0.000 3.085 200 T HA 0.021 4.371 4.350 0.000 0.000 0.263 200 T C 0.745 175.511 174.700 0.109 0.000 1.127 200 T CA 0.364 62.581 62.100 0.196 0.000 1.103 200 T CB 0.194 69.239 68.868 0.296 0.000 0.921 200 T HN 0.099 nan 8.240 nan 0.000 0.510 201 S N 0.370 116.120 115.700 0.083 0.000 2.566 201 S HA 0.427 4.897 4.470 0.000 0.000 0.273 201 S C 1.007 175.618 174.600 0.019 0.000 1.157 201 S CA -0.068 58.159 58.200 0.045 0.000 0.938 201 S CB 1.600 64.827 63.200 0.045 0.000 1.087 201 S HN 0.374 nan 8.310 nan 0.000 0.474 202 T N 1.419 115.977 114.554 0.008 0.000 2.867 202 T HA 0.069 4.419 4.350 0.000 0.000 0.268 202 T C 0.795 175.493 174.700 -0.004 0.000 1.057 202 T CA 0.886 62.985 62.100 -0.003 0.000 1.136 202 T CB -0.295 68.571 68.868 -0.004 0.000 0.874 202 T HN 0.437 nan 8.240 nan 0.000 0.466 203 S N 3.591 119.291 115.700 0.001 0.000 2.554 203 S HA 0.503 4.973 4.470 0.000 0.000 0.278 203 S C -2.330 172.268 174.600 -0.004 0.000 1.242 203 S CA -1.233 56.964 58.200 -0.004 0.000 1.051 203 S CB 1.331 64.530 63.200 -0.003 0.000 0.986 203 S HN 0.419 nan 8.310 nan 0.000 0.502 204 P HA 0.365 nan 4.420 nan 0.000 0.279 204 P C -0.935 176.350 177.300 -0.025 0.000 1.252 204 P CA -0.552 62.536 63.100 -0.020 0.000 0.811 204 P CB 0.632 32.312 31.700 -0.032 0.000 1.035 205 I N 1.270 121.822 120.570 -0.032 0.000 2.325 205 I HA 0.228 4.398 4.170 0.000 0.000 0.291 205 I C 0.074 176.158 176.117 -0.056 0.000 1.019 205 I CA -0.684 60.596 61.300 -0.034 0.000 1.302 205 I CB 1.190 39.172 38.000 -0.030 0.000 1.401 205 I HN -0.004 nan 8.210 nan 0.000 0.485 206 V N 6.943 126.826 119.914 -0.052 0.000 2.604 206 V HA 0.532 4.652 4.120 0.000 0.000 0.305 206 V C -0.199 175.858 176.094 -0.062 0.000 1.043 206 V CA -0.823 61.435 62.300 -0.070 0.000 0.888 206 V CB 1.953 33.740 31.823 -0.060 0.000 0.995 206 V HN 0.555 nan 8.190 nan 0.000 0.429 207 K N 2.837 123.188 120.400 -0.082 0.000 2.482 207 K HA 0.745 5.065 4.320 0.000 0.000 0.251 207 K C -0.810 175.769 176.600 -0.035 0.000 0.936 207 K CA -0.354 55.900 56.287 -0.056 0.000 0.791 207 K CB 2.380 34.837 32.500 -0.071 0.000 1.213 207 K HN 0.878 nan 8.250 nan 0.000 0.428 208 S N 1.205 116.917 115.700 0.021 0.000 2.732 208 S HA 0.870 5.340 4.470 0.000 0.000 0.293 208 S C -0.873 173.846 174.600 0.199 0.000 1.159 208 S CA -0.964 57.277 58.200 0.069 0.000 0.847 208 S CB 1.469 64.668 63.200 -0.000 0.000 1.169 208 S HN 0.558 nan 8.310 nan 0.000 0.501 209 F N -1.153 118.850 119.950 0.088 0.000 2.708 209 F HA 0.621 5.148 4.527 0.000 0.000 0.309 209 F C -2.039 173.856 175.800 0.158 0.000 1.120 209 F CA -0.979 57.075 58.000 0.090 0.000 0.978 209 F CB 0.703 39.742 39.000 0.065 0.000 1.283 209 F HN 0.475 nan 8.300 nan 0.000 0.439 210 N N 2.758 121.594 118.700 0.228 0.000 2.473 210 N HA 0.288 5.028 4.740 0.000 0.000 0.291 210 N C 0.664 176.370 175.510 0.326 0.000 1.083 210 N CA -0.702 52.427 53.050 0.132 0.000 0.951 210 N CB 2.171 40.715 38.487 0.095 0.000 1.164 210 N HN 0.932 nan 8.380 nan 0.000 0.480 211 R N 0.968 121.604 120.500 0.226 0.000 2.316 211 R HA -0.125 4.215 4.340 0.000 0.000 0.232 211 R C -0.033 176.380 176.300 0.189 0.000 1.137 211 R CA 1.175 57.427 56.100 0.253 0.000 1.012 211 R CB -0.064 30.229 30.300 -0.011 0.000 0.859 211 R HN 0.684 nan 8.270 nan 0.000 0.474 212 N N 0.000 118.789 118.700 0.148 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.111 53.050 0.102 0.000 0.885 212 N CB 0.000 38.522 38.487 0.059 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667