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 1r3m_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPX XSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.881 122.090 120.200 0.015 0.000 2.414 2 E HA 0.041 4.392 4.350 0.001 0.000 0.263 2 E C -0.412 176.200 176.600 0.021 0.000 1.000 2 E CA 0.008 56.418 56.400 0.017 0.000 0.914 2 E CB 0.648 30.358 29.700 0.017 0.000 0.948 2 E HN 0.527 nan 8.360 nan 0.000 0.444 3 S N 3.227 118.938 115.700 0.019 0.000 2.585 3 S HA 0.255 4.726 4.470 0.001 0.000 0.273 3 S C 1.094 175.709 174.600 0.024 0.000 1.339 3 S CA -0.137 58.074 58.200 0.018 0.000 1.028 3 S CB 1.674 64.882 63.200 0.014 0.000 0.906 3 S HN 0.643 nan 8.310 nan 0.000 0.528 4 A N 2.936 125.765 122.820 0.013 0.000 1.940 4 A HA 0.123 4.443 4.320 0.001 0.000 0.219 4 A C 2.420 180.019 177.584 0.026 0.000 1.176 4 A CA 1.872 53.909 52.037 0.000 0.000 0.631 4 A CB -1.672 17.297 19.000 -0.050 0.000 0.814 4 A HN 1.400 nan 8.150 nan 0.000 0.446 5 A N -0.135 122.695 122.820 0.017 0.000 1.877 5 A HA 0.148 4.469 4.320 0.001 0.000 0.216 5 A C 2.529 180.176 177.584 0.105 0.000 1.186 5 A CA 2.202 54.264 52.037 0.041 0.000 0.620 5 A CB -1.076 17.928 19.000 0.007 0.000 0.822 5 A HN 1.082 nan 8.150 nan 0.000 0.443 6 A N -0.371 122.490 122.820 0.069 0.000 1.930 6 A HA -0.149 4.172 4.320 0.001 0.000 0.217 6 A C 2.143 179.768 177.584 0.069 0.000 1.175 6 A CA 1.944 54.020 52.037 0.065 0.000 0.627 6 A CB -0.445 18.577 19.000 0.037 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.446 118.995 120.400 0.068 0.000 2.097 7 K HA -0.157 4.164 4.320 0.001 0.000 0.206 7 K C 1.788 178.425 176.600 0.062 0.000 1.049 7 K CA 1.607 57.924 56.287 0.050 0.000 0.933 7 K CB -0.306 32.228 32.500 0.056 0.000 0.717 7 K HN 0.449 nan 8.250 nan 0.000 0.442 8 F N 2.097 122.058 119.950 0.018 0.000 2.146 8 F HA -0.100 4.427 4.527 0.001 0.000 0.298 8 F C 1.800 177.640 175.800 0.067 0.000 1.096 8 F CA 1.476 59.533 58.000 0.095 0.000 1.275 8 F CB 0.076 39.129 39.000 0.089 0.000 1.008 8 F HN 0.091 nan 8.300 nan 0.000 0.480 9 E N 0.091 120.416 120.200 0.208 0.000 2.110 9 E HA -0.264 4.087 4.350 0.001 0.000 0.193 9 E C 2.260 178.843 176.600 -0.029 0.000 0.988 9 E CA 1.211 57.679 56.400 0.113 0.000 0.804 9 E CB -0.297 29.491 29.700 0.146 0.000 0.745 9 E HN 0.452 nan 8.360 nan 0.000 0.458 10 R N 1.067 121.536 120.500 -0.052 0.000 2.062 10 R HA -0.114 4.227 4.340 0.001 0.000 0.229 10 R C 2.115 178.314 176.300 -0.169 0.000 1.128 10 R CA 1.313 57.371 56.100 -0.070 0.000 0.960 10 R CB 0.080 30.349 30.300 -0.052 0.000 0.855 10 R HN 0.136 nan 8.270 nan 0.000 0.432 11 Q N -1.296 118.286 119.800 -0.364 0.000 2.245 11 Q HA -0.066 4.275 4.340 0.001 0.000 0.201 11 Q C 0.824 176.071 176.000 -1.255 0.000 0.955 11 Q CA 0.839 56.197 55.803 -0.740 0.000 0.870 11 Q CB 0.457 28.676 28.738 -0.865 0.000 0.945 11 Q HN 0.579 nan 8.270 nan 0.000 0.461 12 H N -2.215 116.465 119.070 -0.651 0.000 3.360 12 H HA 0.240 4.797 4.556 0.002 0.000 0.262 12 H C 0.038 175.114 175.328 -0.419 0.000 1.149 12 H CA -0.046 55.521 56.048 -0.801 0.000 1.181 12 H CB 0.886 29.936 29.762 -1.188 0.000 1.564 12 H HN 0.092 nan 8.280 nan 0.000 0.565 13 M N 1.200 120.723 119.600 -0.128 0.000 2.264 13 M HA 0.230 4.711 4.480 0.001 0.000 0.352 13 M C -0.393 175.961 176.300 0.090 0.000 1.173 13 M CA -0.109 55.209 55.300 0.031 0.000 1.075 13 M CB 1.495 34.150 32.600 0.091 0.000 1.621 13 M HN -0.013 nan 8.290 nan 0.000 0.457 14 D N 1.278 121.707 120.400 0.048 0.000 3.285 14 D HA 0.195 4.836 4.640 0.001 0.000 0.273 14 D C -0.848 175.518 176.300 0.111 0.000 1.295 14 D CA 0.032 54.072 54.000 0.066 0.000 0.762 14 D CB 0.690 41.531 40.800 0.068 0.000 1.379 14 D HN 0.421 nan 8.370 nan 0.000 0.612 15 S N -0.215 115.549 115.700 0.106 0.000 2.569 15 S HA 0.563 5.033 4.470 0.001 0.000 0.274 15 S C 1.258 175.941 174.600 0.137 0.000 1.353 15 S CA 0.701 58.973 58.200 0.120 0.000 1.023 15 S CB 1.222 64.476 63.200 0.091 0.000 0.876 15 S HN 0.744 nan 8.310 nan 0.000 0.540 16 G N 2.657 111.529 108.800 0.121 0.000 2.344 16 G HA2 -0.123 3.838 3.960 0.001 0.000 0.215 16 G HA3 -0.123 3.838 3.960 0.001 0.000 0.215 16 G C -1.002 173.935 174.900 0.061 0.000 1.293 16 G CA -0.441 44.708 45.100 0.083 0.000 1.305 16 G HN 0.697 nan 8.290 nan 0.000 0.484 17 N N -0.032 118.677 118.700 0.014 0.000 2.321 17 N HA 0.627 5.368 4.740 0.001 0.000 0.290 17 N C -0.746 174.534 175.510 -0.383 0.000 1.212 17 N CA -0.250 52.737 53.050 -0.104 0.000 0.767 17 N CB 2.066 40.497 38.487 -0.094 0.000 1.494 17 N HN 0.552 nan 8.380 nan 0.000 0.479 18 S N 1.809 117.229 115.700 -0.465 0.000 2.549 18 S HA 0.275 4.745 4.470 0.001 0.000 0.279 18 S C -1.933 172.316 174.600 -0.584 0.000 1.321 18 S CA -0.821 56.910 58.200 -0.781 0.000 1.054 18 S CB 0.142 63.108 63.200 -0.391 0.000 0.899 18 S HN 0.437 nan 8.310 nan 0.000 0.497 23 S N 2.492 118.228 115.700 0.060 0.000 2.423 23 S HA 0.086 4.557 4.470 0.001 0.000 0.231 23 S C 1.178 175.832 174.600 0.090 0.000 1.014 23 S CA 1.425 59.664 58.200 0.065 0.000 0.965 23 S CB -0.779 62.446 63.200 0.042 0.000 0.785 23 S HN 0.565 nan 8.310 nan 0.000 0.495 24 N N 0.068 118.818 118.700 0.083 0.000 2.336 24 N HA 0.228 4.969 4.740 0.001 0.000 0.189 24 N C 0.937 176.490 175.510 0.072 0.000 1.113 24 N CA -0.109 52.983 53.050 0.070 0.000 0.858 24 N CB -0.235 38.276 38.487 0.040 0.000 0.970 24 N HN 0.490 nan 8.380 nan 0.000 0.471 25 Y N 0.493 120.780 120.300 -0.021 0.000 2.081 25 Y HA -0.364 4.187 4.550 0.002 0.000 0.280 25 Y C 2.037 177.886 175.900 -0.084 0.000 1.163 25 Y CA 1.608 59.670 58.100 -0.063 0.000 1.135 25 Y CB -0.578 37.842 38.460 -0.066 0.000 0.970 25 Y HN 0.112 nan 8.280 nan 0.000 0.498 26 c N 0.992 119.590 118.600 -0.003 0.000 2.425 26 c HA -0.184 4.387 4.570 0.001 0.000 0.277 26 c C 2.521 176.568 174.090 -0.071 0.000 1.280 26 c CA 1.320 57.592 56.329 -0.095 0.000 1.744 26 c CB -1.389 41.199 42.510 0.130 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.994 119.732 118.700 0.063 0.000 2.120 27 N HA -0.039 4.702 4.740 0.001 0.000 0.188 27 N C 1.620 177.134 175.510 0.006 0.000 1.024 27 N CA 1.146 54.275 53.050 0.131 0.000 0.852 27 N CB -0.455 38.095 38.487 0.105 0.000 1.003 27 N HN 0.504 nan 8.380 nan 0.000 0.424 28 L N -0.123 121.040 121.223 -0.100 0.000 2.179 28 L HA 0.025 4.366 4.340 0.001 0.000 0.208 28 L C 2.093 178.820 176.870 -0.239 0.000 1.096 28 L CA 0.584 55.340 54.840 -0.140 0.000 0.779 28 L CB -0.205 41.771 42.059 -0.138 0.000 0.922 28 L HN 0.121 nan 8.230 nan 0.000 0.443 29 M N -0.869 118.467 119.600 -0.439 0.000 2.160 29 M HA -0.093 4.388 4.480 0.001 0.000 0.264 29 M C 2.328 178.476 176.300 -0.252 0.000 1.073 29 M CA 1.535 56.483 55.300 -0.587 0.000 1.142 29 M CB -0.625 31.177 32.600 -1.331 0.000 1.358 29 M HN 0.190 nan 8.290 nan 0.000 0.422 30 M N -0.630 118.864 119.600 -0.177 0.000 2.213 30 M HA -0.201 4.280 4.480 0.001 0.000 0.263 30 M C 2.563 178.856 176.300 -0.011 0.000 1.062 30 M CA 1.241 56.478 55.300 -0.105 0.000 1.105 30 M CB -1.733 30.645 32.600 -0.369 0.000 1.385 30 M HN 0.521 nan 8.290 nan 0.000 0.417 31 C N -0.380 118.922 119.300 0.003 0.000 2.543 31 C HA -0.125 4.335 4.460 0.001 0.000 0.281 31 C C 3.177 178.161 174.990 -0.010 0.000 1.276 31 C CA 1.048 60.081 59.018 0.026 0.000 1.700 31 C CB -1.198 26.558 27.740 0.026 0.000 2.093 31 C HN 0.705 nan 8.230 nan 0.000 0.488 32 C N 2.194 121.463 119.300 -0.051 0.000 2.413 32 C HA -0.024 4.437 4.460 0.001 0.000 0.277 32 C C 2.741 177.706 174.990 -0.043 0.000 1.228 32 C CA 1.250 60.233 59.018 -0.058 0.000 1.731 32 C CB -1.513 26.167 27.740 -0.100 0.000 2.042 32 C HN 0.667 nan 8.230 nan 0.000 0.468 33 R N 0.586 121.060 120.500 -0.043 0.000 2.346 33 R HA 0.061 4.401 4.340 0.001 0.000 0.199 33 R C 0.580 176.865 176.300 -0.026 0.000 1.015 33 R CA 0.392 56.482 56.100 -0.016 0.000 1.058 33 R CB -0.879 29.454 30.300 0.055 0.000 0.921 33 R HN 0.629 nan 8.270 nan 0.000 0.475 34 K N -0.920 119.469 120.400 -0.018 0.000 3.181 34 K HA -0.149 4.171 4.320 0.001 0.000 0.269 34 K C 0.200 176.787 176.600 -0.022 0.000 1.097 34 K CA 0.754 57.033 56.287 -0.013 0.000 0.783 34 K CB -1.776 30.715 32.500 -0.015 0.000 1.267 34 K HN 0.190 nan 8.250 nan 0.000 0.484 35 M N -0.635 118.954 119.600 -0.019 0.000 2.576 35 M HA 0.070 4.551 4.480 0.001 0.000 0.322 35 M C 0.812 177.131 176.300 0.033 0.000 1.184 35 M CA 0.377 55.660 55.300 -0.030 0.000 0.967 35 M CB 0.488 33.032 32.600 -0.094 0.000 1.372 35 M HN 0.312 nan 8.290 nan 0.000 0.509 36 T N -3.780 110.814 114.554 0.067 0.000 2.985 36 T HA 0.169 4.520 4.350 0.001 0.000 0.254 36 T C 0.700 175.437 174.700 0.062 0.000 1.021 36 T CA -0.335 61.848 62.100 0.138 0.000 0.957 36 T CB 0.153 69.156 68.868 0.224 0.000 1.047 36 T HN 0.155 nan 8.240 nan 0.000 0.511 37 Q N 1.854 121.662 119.800 0.012 0.000 2.239 37 Q HA 0.335 4.676 4.340 0.001 0.000 0.286 37 Q C 1.573 177.460 176.000 -0.188 0.000 1.102 37 Q CA 1.054 56.846 55.803 -0.019 0.000 0.936 37 Q CB -0.044 28.690 28.738 -0.007 0.000 1.127 37 Q HN 0.653 nan 8.270 nan 0.000 0.380 38 G N 2.489 111.113 108.800 -0.294 0.000 2.322 38 G HA2 -0.368 3.593 3.960 0.001 0.000 0.264 38 G HA3 -0.368 3.593 3.960 0.001 0.000 0.264 38 G C 0.284 174.667 174.900 -0.860 0.000 0.992 38 G CA 1.165 45.991 45.100 -0.456 0.000 0.624 38 G HN 0.584 nan 8.290 nan 0.000 0.543 39 K N -1.220 118.638 120.400 -0.904 0.000 2.610 39 K HA 0.492 4.813 4.320 0.001 0.000 0.278 39 K C -1.027 175.383 176.600 -0.317 0.000 0.964 39 K CA -0.511 55.414 56.287 -0.604 0.000 0.859 39 K CB 0.715 33.056 32.500 -0.264 0.000 1.434 39 K HN 0.180 nan 8.250 nan 0.000 0.410 40 c N 2.831 121.381 118.600 -0.083 0.000 2.325 40 c HA 0.323 4.894 4.570 0.001 0.000 0.347 40 c C 0.033 174.202 174.090 0.132 0.000 1.263 40 c CA -0.578 55.825 56.329 0.123 0.000 1.806 40 c CB 0.067 42.655 42.510 0.129 0.000 2.405 40 c HN 0.720 nan 8.230 nan 0.000 0.537 41 K N 4.571 125.079 120.400 0.179 0.000 2.363 41 K HA 0.099 4.420 4.320 0.001 0.000 0.289 41 K C -1.591 175.122 176.600 0.189 0.000 1.063 41 K CA -0.852 55.496 56.287 0.103 0.000 0.967 41 K CB 0.654 33.156 32.500 0.003 0.000 0.987 41 K HN 0.364 nan 8.250 nan 0.000 0.473 42 P HA -0.250 nan 4.420 nan 0.000 0.214 42 P C -0.511 176.885 177.300 0.159 0.000 1.172 42 P CA 1.089 64.270 63.100 0.136 0.000 0.925 42 P CB 0.177 31.921 31.700 0.073 0.000 0.793 43 V N -1.976 117.986 119.914 0.080 0.000 2.789 43 V HA 0.582 4.703 4.120 0.001 0.000 0.311 43 V C -0.587 175.480 176.094 -0.045 0.000 1.073 43 V CA -0.686 61.639 62.300 0.041 0.000 0.921 43 V CB 1.914 33.763 31.823 0.043 0.000 1.009 43 V HN -0.022 nan 8.190 nan 0.000 0.426 44 N N 0.710 119.337 118.700 -0.122 0.000 2.406 44 N HA 0.572 5.313 4.740 0.001 0.000 0.283 44 N C -1.208 174.092 175.510 -0.349 0.000 1.074 44 N CA -0.229 52.666 53.050 -0.258 0.000 0.916 44 N CB 2.407 40.651 38.487 -0.404 0.000 1.639 44 N HN 0.723 nan 8.380 nan 0.000 0.485 45 T N 2.758 117.005 114.554 -0.511 0.000 2.794 45 T HA 0.520 4.871 4.350 0.001 0.000 0.280 45 T C -0.884 173.373 174.700 -0.738 0.000 0.987 45 T CA -0.125 61.609 62.100 -0.610 0.000 0.993 45 T CB 0.172 68.424 68.868 -1.028 0.000 0.939 45 T HN 0.248 nan 8.240 nan 0.000 0.449 46 F N 1.573 121.367 119.950 -0.259 0.000 2.450 46 F HA 0.603 5.130 4.527 0.001 0.000 0.332 46 F C 0.031 175.629 175.800 -0.337 0.000 1.093 46 F CA -1.010 56.831 58.000 -0.265 0.000 1.003 46 F CB 1.499 40.403 39.000 -0.161 0.000 1.151 46 F HN 0.174 nan 8.300 nan 0.000 0.474 47 V N 3.030 122.857 119.914 -0.146 0.000 2.417 47 V HA 0.235 4.356 4.120 0.001 0.000 0.291 47 V C 0.242 176.213 176.094 -0.206 0.000 1.024 47 V CA -0.714 61.532 62.300 -0.091 0.000 0.861 47 V CB 1.285 33.184 31.823 0.126 0.000 0.985 47 V HN 0.774 nan 8.190 nan 0.000 0.436 48 H N 1.516 120.653 119.070 0.111 0.000 2.529 48 H HA 0.288 4.845 4.556 0.001 0.000 0.277 48 H C 0.415 175.783 175.328 0.066 0.000 1.004 48 H CA -0.160 55.933 56.048 0.075 0.000 1.167 48 H CB 0.692 30.470 29.762 0.028 0.000 1.445 48 H HN 0.607 nan 8.280 nan 0.000 0.554 49 E N 1.414 121.699 120.200 0.142 0.000 2.312 49 E HA 0.111 4.462 4.350 0.001 0.000 0.259 49 E C 0.630 177.290 176.600 0.100 0.000 1.122 49 E CA -0.322 56.145 56.400 0.111 0.000 0.922 49 E CB 1.208 30.969 29.700 0.102 0.000 1.109 49 E HN 0.219 nan 8.360 nan 0.000 0.442 50 S N 0.319 116.066 115.700 0.078 0.000 2.584 50 S HA -0.020 4.451 4.470 0.001 0.000 0.270 50 S C 1.197 175.843 174.600 0.078 0.000 1.346 50 S CA -0.603 57.639 58.200 0.070 0.000 1.018 50 S CB 0.565 63.795 63.200 0.050 0.000 0.899 50 S HN 0.501 nan 8.310 nan 0.000 0.542 51 L N 2.300 123.568 121.223 0.075 0.000 2.012 51 L HA -0.017 4.324 4.340 0.001 0.000 0.210 51 L C 2.584 179.487 176.870 0.055 0.000 1.073 51 L CA 2.546 57.435 54.840 0.082 0.000 0.748 51 L CB -1.554 40.546 42.059 0.069 0.000 0.891 51 L HN 0.952 nan 8.230 nan 0.000 0.431 52 A N -1.157 121.685 122.820 0.037 0.000 1.969 52 A HA -0.178 4.143 4.320 0.001 0.000 0.218 52 A C 1.910 179.502 177.584 0.014 0.000 1.169 52 A CA 1.674 53.721 52.037 0.016 0.000 0.635 52 A CB -0.726 18.281 19.000 0.012 0.000 0.810 52 A HN 0.538 nan 8.150 nan 0.000 0.445 53 D N -0.352 120.066 120.400 0.030 0.000 2.144 53 D HA -0.071 4.570 4.640 0.001 0.000 0.200 53 D C 2.007 178.325 176.300 0.030 0.000 0.978 53 D CA 1.321 55.338 54.000 0.029 0.000 0.833 53 D CB -0.274 40.550 40.800 0.041 0.000 0.961 53 D HN 0.243 nan 8.370 nan 0.000 0.470 54 V N 0.807 120.752 119.914 0.053 0.000 2.379 54 V HA -0.162 3.958 4.120 0.001 0.000 0.245 54 V C 2.230 178.310 176.094 -0.023 0.000 1.044 54 V CA 1.270 63.605 62.300 0.058 0.000 1.036 54 V CB -0.360 31.558 31.823 0.157 0.000 0.664 54 V HN 0.136 nan 8.190 nan 0.000 0.453 55 K N 0.574 120.953 120.400 -0.034 0.000 2.152 55 K HA -0.129 4.192 4.320 0.001 0.000 0.206 55 K C 2.158 178.690 176.600 -0.113 0.000 1.048 55 K CA 1.432 57.664 56.287 -0.093 0.000 0.933 55 K CB -0.375 32.087 32.500 -0.064 0.000 0.721 55 K HN 0.481 nan 8.250 nan 0.000 0.447 56 A N 0.876 123.652 122.820 -0.073 0.000 2.172 56 A HA -0.063 4.258 4.320 0.001 0.000 0.216 56 A C 2.088 179.615 177.584 -0.095 0.000 1.154 56 A CA 0.862 52.853 52.037 -0.076 0.000 0.701 56 A CB -0.316 18.661 19.000 -0.038 0.000 0.789 56 A HN 0.067 nan 8.150 nan 0.000 0.465 57 V N -1.086 118.772 119.914 -0.093 0.000 2.759 57 V HA -0.254 3.867 4.120 0.001 0.000 0.256 57 V C 2.165 178.134 176.094 -0.208 0.000 1.080 57 V CA 1.614 63.870 62.300 -0.074 0.000 1.101 57 V CB -1.120 30.686 31.823 -0.029 0.000 0.698 57 V HN 0.704 nan 8.190 nan 0.000 0.477 58 c N -0.048 118.324 118.600 -0.379 0.000 2.485 58 c HA 0.011 4.581 4.570 0.001 0.000 0.283 58 c C 2.293 175.864 174.090 -0.864 0.000 1.478 58 c CA 0.814 56.642 56.329 -0.836 0.000 1.741 58 c CB -1.472 40.712 42.510 -0.544 0.000 1.675 58 c HN 0.541 nan 8.230 nan 0.000 0.573 59 S N -0.669 114.787 115.700 -0.407 0.000 2.650 59 S HA 0.125 4.595 4.470 0.001 0.000 0.240 59 S C 0.751 175.315 174.600 -0.060 0.000 1.007 59 S CA -0.169 57.903 58.200 -0.213 0.000 0.984 59 S CB 0.312 63.434 63.200 -0.130 0.000 0.910 59 S HN 0.684 nan 8.310 nan 0.000 0.509 60 Q N 1.201 121.001 119.800 -0.001 0.000 2.997 60 Q HA 0.355 4.696 4.340 0.001 0.000 0.195 60 Q C 0.044 176.177 176.000 0.222 0.000 1.138 60 Q CA -0.696 55.171 55.803 0.106 0.000 0.552 60 Q CB 0.319 29.103 28.738 0.077 0.000 4.881 60 Q HN 0.026 nan 8.270 nan 0.000 0.330 61 K N 2.075 122.568 120.400 0.155 0.000 2.383 61 K HA 0.053 4.374 4.320 0.001 0.000 0.286 61 K C -0.720 175.866 176.600 -0.024 0.000 1.051 61 K CA 0.127 56.462 56.287 0.079 0.000 0.974 61 K CB 0.439 32.946 32.500 0.012 0.000 0.968 61 K HN 0.216 nan 8.250 nan 0.000 0.475 62 K N 3.765 124.083 120.400 -0.135 0.000 2.383 62 K HA 0.073 4.393 4.320 0.001 0.000 0.286 62 K C -0.379 176.047 176.600 -0.291 0.000 1.051 62 K CA -0.386 55.636 56.287 -0.442 0.000 0.974 62 K CB 0.505 32.836 32.500 -0.281 0.000 0.968 62 K HN 0.455 nan 8.250 nan 0.000 0.475 63 V N 0.181 119.893 119.914 -0.336 0.000 3.130 63 V HA 0.489 4.610 4.120 0.001 0.000 0.310 63 V C -0.426 175.552 176.094 -0.194 0.000 1.158 63 V CA -0.984 61.194 62.300 -0.204 0.000 1.029 63 V CB 1.879 33.609 31.823 -0.156 0.000 1.057 63 V HN 0.622 nan 8.190 nan 0.000 0.436 64 T N 1.741 116.216 114.554 -0.131 0.000 2.856 64 T HA 0.395 4.746 4.350 0.001 0.000 0.292 64 T C 0.225 174.872 174.700 -0.090 0.000 0.980 64 T CA -0.054 61.983 62.100 -0.104 0.000 1.091 64 T CB 0.548 69.371 68.868 -0.076 0.000 0.936 64 T HN 0.993 nan 8.240 nan 0.000 0.503 65 c N 2.969 121.523 118.600 -0.078 0.000 2.705 65 c HA 0.126 4.697 4.570 0.001 0.000 0.365 65 c C 2.268 176.330 174.090 -0.048 0.000 1.353 65 c CA -0.602 55.691 56.329 -0.060 0.000 2.339 65 c CB -0.045 42.440 42.510 -0.042 0.000 2.576 65 c HN 0.934 nan 8.230 nan 0.000 0.716 66 K N 1.387 121.764 120.400 -0.040 0.000 2.148 66 K HA -0.121 4.199 4.320 0.001 0.000 0.204 66 K C 1.300 177.883 176.600 -0.028 0.000 1.050 66 K CA 1.543 57.812 56.287 -0.030 0.000 0.942 66 K CB -0.217 32.271 32.500 -0.021 0.000 0.724 66 K HN 0.750 nan 8.250 nan 0.000 0.446 67 N N 0.071 118.752 118.700 -0.032 0.000 2.421 67 N HA -0.005 4.736 4.740 0.001 0.000 0.201 67 N C 0.865 176.358 175.510 -0.028 0.000 1.198 67 N CA 0.868 53.900 53.050 -0.031 0.000 0.838 67 N CB 0.349 38.812 38.487 -0.039 0.000 1.011 67 N HN 0.252 nan 8.380 nan 0.000 0.463 68 G N -0.835 107.947 108.800 -0.030 0.000 2.212 68 G HA2 -0.348 3.613 3.960 0.001 0.000 0.266 68 G HA3 -0.348 3.613 3.960 0.001 0.000 0.266 68 G C -0.056 174.825 174.900 -0.031 0.000 0.978 68 G CA 0.386 45.468 45.100 -0.030 0.000 0.632 68 G HN 0.539 nan 8.290 nan 0.000 0.537 69 Q N 0.311 120.094 119.800 -0.028 0.000 2.454 69 Q HA 0.448 4.789 4.340 0.001 0.000 0.247 69 Q C 0.957 176.933 176.000 -0.039 0.000 1.028 69 Q CA 0.943 56.733 55.803 -0.022 0.000 0.910 69 Q CB 0.420 29.154 28.738 -0.006 0.000 1.276 69 Q HN 0.463 nan 8.270 nan 0.000 0.489 70 T N -0.813 113.717 114.554 -0.040 0.000 3.327 70 T HA 0.216 4.567 4.350 0.001 0.000 0.244 70 T C -0.152 174.497 174.700 -0.085 0.000 1.074 70 T CA -0.713 61.344 62.100 -0.072 0.000 1.156 70 T CB -0.389 68.441 68.868 -0.062 0.000 1.087 70 T HN 0.605 nan 8.240 nan 0.000 0.575 71 N N -0.397 118.261 118.700 -0.070 0.000 2.451 71 N HA 0.187 4.928 4.740 0.001 0.000 0.271 71 N C -0.604 174.878 175.510 -0.047 0.000 1.410 71 N CA -0.404 52.628 53.050 -0.030 0.000 0.884 71 N CB -0.534 37.985 38.487 0.053 0.000 1.332 71 N HN 0.315 nan 8.380 nan 0.000 0.498 72 c N 0.605 119.081 118.600 -0.208 0.000 2.365 72 c HA 0.633 5.204 4.570 0.001 0.000 0.349 72 c C -0.657 173.129 174.090 -0.508 0.000 1.191 72 c CA -0.190 56.025 56.329 -0.190 0.000 2.114 72 c CB -0.211 42.212 42.510 -0.144 0.000 2.367 72 c HN 0.424 nan 8.230 nan 0.000 0.530 73 Y N 0.480 120.725 120.300 -0.091 0.000 2.524 73 Y HA 0.471 5.022 4.550 0.001 0.000 0.347 73 Y C -0.054 175.792 175.900 -0.089 0.000 1.005 73 Y CA -0.517 57.535 58.100 -0.081 0.000 1.025 73 Y CB 1.268 39.680 38.460 -0.080 0.000 1.275 73 Y HN 0.584 nan 8.280 nan 0.000 0.460 74 Q N 1.937 121.765 119.800 0.048 0.000 2.316 74 Q HA 0.477 4.818 4.340 0.001 0.000 0.264 74 Q C -0.676 175.372 176.000 0.080 0.000 0.987 74 Q CA -0.863 54.951 55.803 0.019 0.000 0.852 74 Q CB 1.382 30.099 28.738 -0.036 0.000 1.287 74 Q HN 0.833 nan 8.270 nan 0.000 0.448 75 S N 2.511 118.273 115.700 0.104 0.000 2.568 75 S HA 0.002 4.473 4.470 0.001 0.000 0.282 75 S C 0.817 175.541 174.600 0.207 0.000 1.338 75 S CA -0.018 58.258 58.200 0.127 0.000 1.045 75 S CB 0.946 64.212 63.200 0.110 0.000 0.873 75 S HN 0.840 nan 8.310 nan 0.000 0.516 76 K N 1.065 121.551 120.400 0.143 0.000 2.228 76 K HA 0.071 4.392 4.320 0.001 0.000 0.202 76 K C 0.324 177.040 176.600 0.194 0.000 1.051 76 K CA 0.609 56.988 56.287 0.154 0.000 0.960 76 K CB -0.122 32.428 32.500 0.084 0.000 0.743 76 K HN 0.444 nan 8.250 nan 0.000 0.458 77 S N 0.882 116.627 115.700 0.075 0.000 2.689 77 S HA 0.268 4.739 4.470 0.001 0.000 0.306 77 S C -0.428 173.973 174.600 -0.331 0.000 1.104 77 S CA -0.763 57.384 58.200 -0.088 0.000 0.973 77 S CB 1.771 64.948 63.200 -0.037 0.000 1.121 77 S HN 0.423 nan 8.310 nan 0.000 0.523 78 T N -0.360 113.939 114.554 -0.424 0.000 2.882 78 T HA 0.675 5.026 4.350 0.001 0.000 0.287 78 T C -0.296 174.332 174.700 -0.119 0.000 1.014 78 T CA -0.549 61.325 62.100 -0.376 0.000 1.049 78 T CB 0.104 68.807 68.868 -0.274 0.000 1.001 78 T HN 0.475 nan 8.240 nan 0.000 0.525 79 M N 1.146 120.726 119.600 -0.034 0.000 2.518 79 M HA 0.413 4.894 4.480 0.001 0.000 0.300 79 M C -0.351 175.992 176.300 0.072 0.000 1.175 79 M CA -0.886 54.438 55.300 0.039 0.000 0.890 79 M CB 2.816 35.468 32.600 0.086 0.000 1.710 79 M HN 0.563 nan 8.290 nan 0.000 0.453 80 R N 2.737 123.292 120.500 0.091 0.000 2.288 80 R HA 0.480 4.820 4.340 0.001 0.000 0.330 80 R C -0.471 175.951 176.300 0.204 0.000 1.069 80 R CA 0.101 56.273 56.100 0.119 0.000 0.941 80 R CB -0.236 30.126 30.300 0.103 0.000 0.998 80 R HN 0.583 nan 8.270 nan 0.000 0.452 81 I N -2.046 118.637 120.570 0.188 0.000 3.002 81 I HA 0.623 4.794 4.170 0.001 0.000 0.310 81 I C -0.689 175.554 176.117 0.211 0.000 1.087 81 I CA -0.883 60.528 61.300 0.184 0.000 1.017 81 I CB 2.829 40.900 38.000 0.119 0.000 1.226 81 I HN 0.212 nan 8.210 nan 0.000 0.443 82 T N 1.817 116.500 114.554 0.215 0.000 2.809 82 T HA 0.300 4.651 4.350 0.001 0.000 0.284 82 T C -1.134 173.687 174.700 0.201 0.000 0.992 82 T CA -0.156 62.093 62.100 0.248 0.000 0.957 82 T CB 1.076 70.186 68.868 0.403 0.000 0.942 82 T HN 0.726 nan 8.240 nan 0.000 0.439 83 D N 1.960 122.445 120.400 0.141 0.000 2.329 83 D HA 0.384 5.025 4.640 0.001 0.000 0.232 83 D C -0.659 175.719 176.300 0.129 0.000 1.088 83 D CA -0.400 53.656 54.000 0.093 0.000 0.835 83 D CB 0.468 41.312 40.800 0.072 0.000 1.078 83 D HN 0.473 nan 8.370 nan 0.000 0.495 84 c N 5.377 124.040 118.600 0.105 0.000 2.264 84 c HA 0.593 5.164 4.570 0.001 0.000 0.324 84 c C 0.068 174.227 174.090 0.115 0.000 1.267 84 c CA -0.847 55.546 56.329 0.106 0.000 1.618 84 c CB -0.492 42.026 42.510 0.013 0.000 2.278 84 c HN 0.533 nan 8.230 nan 0.000 0.499 85 R N 1.899 122.532 120.500 0.223 0.000 2.686 85 R HA 0.477 4.818 4.340 0.001 0.000 0.286 85 R C -0.485 176.008 176.300 0.321 0.000 0.969 85 R CA -0.651 55.593 56.100 0.240 0.000 0.898 85 R CB 2.060 32.443 30.300 0.138 0.000 1.183 85 R HN 0.697 nan 8.270 nan 0.000 0.456 86 E N 0.965 121.322 120.200 0.261 0.000 2.409 86 E HA 0.063 4.414 4.350 0.001 0.000 0.257 86 E C 0.006 176.611 176.600 0.009 0.000 1.150 86 E CA 0.308 56.725 56.400 0.028 0.000 0.942 86 E CB 0.858 30.545 29.700 -0.022 0.000 0.979 86 E HN 0.597 nan 8.360 nan 0.000 0.447 87 T N -2.268 112.252 114.554 -0.057 0.000 2.910 87 T HA 0.453 4.804 4.350 0.001 0.000 0.287 87 T C 1.084 175.764 174.700 -0.033 0.000 1.050 87 T CA -0.416 61.669 62.100 -0.026 0.000 1.011 87 T CB 1.511 70.361 68.868 -0.030 0.000 1.195 87 T HN 0.424 nan 8.240 nan 0.000 0.540 88 G N 0.255 109.045 108.800 -0.017 0.000 2.443 88 G HA2 -0.056 3.905 3.960 0.001 0.000 0.219 88 G HA3 -0.056 3.905 3.960 0.001 0.000 0.219 88 G C 1.264 176.149 174.900 -0.026 0.000 1.131 88 G CA 0.485 45.576 45.100 -0.015 0.000 0.775 88 G HN 0.745 nan 8.290 nan 0.000 0.547 89 S N -0.101 115.580 115.700 -0.032 0.000 2.723 89 S HA 0.228 4.698 4.470 0.001 0.000 0.231 89 S C 0.714 175.278 174.600 -0.061 0.000 0.967 89 S CA 0.219 58.396 58.200 -0.038 0.000 0.958 89 S CB -0.043 63.136 63.200 -0.034 0.000 0.778 89 S HN 0.244 nan 8.310 nan 0.000 0.537 90 S N 1.660 117.318 115.700 -0.070 0.000 2.521 90 S HA 0.650 5.121 4.470 0.001 0.000 0.295 90 S C -0.940 173.628 174.600 -0.054 0.000 1.098 90 S CA -0.713 57.428 58.200 -0.098 0.000 0.999 90 S CB 1.051 64.140 63.200 -0.184 0.000 1.034 90 S HN 0.215 nan 8.310 nan 0.000 0.483 91 K N 3.762 124.141 120.400 -0.035 0.000 2.578 91 K HA 0.066 4.387 4.320 0.001 0.000 0.263 91 K C -1.912 174.709 176.600 0.036 0.000 0.973 91 K CA -0.502 55.793 56.287 0.013 0.000 0.909 91 K CB 0.598 33.100 32.500 0.004 0.000 1.326 91 K HN 0.718 nan 8.250 nan 0.000 0.440 92 Y N 5.651 125.930 120.300 -0.034 0.000 2.903 92 Y HA -0.010 4.540 4.550 0.000 0.000 0.338 92 Y C -1.290 174.600 175.900 -0.018 0.000 1.265 92 Y CA -0.286 57.801 58.100 -0.022 0.000 1.532 92 Y CB 0.731 39.187 38.460 -0.007 0.000 1.293 92 Y HN 0.416 nan 8.280 nan 0.000 0.609 93 P HA 0.037 nan 4.420 nan 0.000 0.255 93 P C -1.120 175.924 177.300 -0.427 0.000 1.357 93 P CA 0.424 62.790 63.100 -1.223 0.000 0.839 93 P CB -0.173 30.945 31.700 -0.971 0.000 1.356 94 N N 0.021 118.595 118.700 -0.211 0.000 3.234 94 N HA 0.150 4.891 4.740 0.001 0.000 0.272 94 N C -0.586 174.873 175.510 -0.086 0.000 1.254 94 N CA -0.347 52.633 53.050 -0.117 0.000 1.087 94 N CB -0.112 38.317 38.487 -0.098 0.000 1.356 94 N HN 0.067 nan 8.380 nan 0.000 0.511 95 c N 1.927 120.488 118.600 -0.065 0.000 2.555 95 c HA 0.593 5.164 4.570 0.001 0.000 0.385 95 c C 0.923 174.821 174.090 -0.321 0.000 1.296 95 c CA -0.750 55.477 56.329 -0.171 0.000 1.757 95 c CB -1.654 40.855 42.510 -0.001 0.000 2.445 95 c HN 0.582 nan 8.230 nan 0.000 0.571 96 A N 4.010 126.541 122.820 -0.482 0.000 2.355 96 A HA 0.831 5.152 4.320 0.001 0.000 0.317 96 A C -1.387 175.865 177.584 -0.553 0.000 1.094 96 A CA -0.361 51.461 52.037 -0.357 0.000 0.764 96 A CB 0.704 19.602 19.000 -0.170 0.000 1.230 96 A HN 0.771 nan 8.150 nan 0.000 0.448 97 Y N 0.980 121.301 120.300 0.034 0.000 2.373 97 Y HA 0.439 4.990 4.550 0.001 0.000 0.336 97 Y C 0.262 176.193 175.900 0.051 0.000 0.979 97 Y CA -0.852 57.275 58.100 0.046 0.000 1.080 97 Y CB 2.112 40.604 38.460 0.053 0.000 1.190 97 Y HN 0.722 nan 8.280 nan 0.000 0.446 98 K N 2.332 122.860 120.400 0.214 0.000 2.276 98 K HA 0.462 4.783 4.320 0.001 0.000 0.285 98 K C -0.778 175.921 176.600 0.164 0.000 1.062 98 K CA -0.291 56.084 56.287 0.147 0.000 0.918 98 K CB 0.717 33.279 32.500 0.103 0.000 1.055 98 K HN 0.625 nan 8.250 nan 0.000 0.477 99 T N 2.975 117.619 114.554 0.151 0.000 2.897 99 T HA 0.203 4.554 4.350 0.001 0.000 0.294 99 T C -0.548 174.219 174.700 0.112 0.000 1.004 99 T CA -0.176 62.021 62.100 0.161 0.000 1.106 99 T CB 1.198 70.174 68.868 0.181 0.000 0.949 99 T HN 0.632 nan 8.240 nan 0.000 0.520 100 T N 3.315 117.936 114.554 0.111 0.000 3.143 100 T HA 0.274 4.625 4.350 0.001 0.000 0.312 100 T C -0.742 173.999 174.700 0.068 0.000 0.986 100 T CA -0.680 61.466 62.100 0.077 0.000 1.024 100 T CB 1.662 70.576 68.868 0.078 0.000 1.030 100 T HN 0.344 nan 8.240 nan 0.000 0.448 101 Q N 2.598 122.419 119.800 0.035 0.000 2.279 101 Q HA 0.656 4.997 4.340 0.001 0.000 0.256 101 Q C -0.745 175.275 176.000 0.033 0.000 0.937 101 Q CA -0.107 55.707 55.803 0.018 0.000 0.933 101 Q CB 0.766 29.488 28.738 -0.026 0.000 1.189 101 Q HN 0.593 nan 8.270 nan 0.000 0.417 102 V N 1.700 121.645 119.914 0.051 0.000 3.178 102 V HA 0.497 4.618 4.120 0.001 0.000 0.302 102 V C -1.011 175.119 176.094 0.060 0.000 1.262 102 V CA -1.137 61.195 62.300 0.054 0.000 1.030 102 V CB 2.457 34.320 31.823 0.067 0.000 1.074 102 V HN 0.711 nan 8.190 nan 0.000 0.438 103 E N 1.515 121.743 120.200 0.046 0.000 2.141 103 E HA 0.698 5.049 4.350 0.001 0.000 0.259 103 E C -1.028 175.592 176.600 0.034 0.000 0.883 103 E CA -0.586 55.836 56.400 0.036 0.000 0.744 103 E CB 2.209 31.917 29.700 0.013 0.000 1.150 103 E HN 0.545 nan 8.360 nan 0.000 0.420 104 K N 0.897 121.327 120.400 0.049 0.000 2.509 104 K HA 0.358 4.679 4.320 0.001 0.000 0.266 104 K C -0.902 175.732 176.600 0.056 0.000 0.987 104 K CA -0.819 55.510 56.287 0.070 0.000 0.868 104 K CB 1.610 34.189 32.500 0.131 0.000 1.421 104 K HN 0.425 nan 8.250 nan 0.000 0.444 105 H N 1.421 120.527 119.070 0.061 0.000 2.690 105 H HA 0.272 4.829 4.556 0.001 0.000 0.365 105 H C 0.031 175.385 175.328 0.044 0.000 1.142 105 H CA 0.141 56.216 56.048 0.045 0.000 1.417 105 H CB 0.694 30.468 29.762 0.020 0.000 1.446 105 H HN 0.448 nan 8.280 nan 0.000 0.599 106 I N -0.535 120.118 120.570 0.138 0.000 2.740 106 I HA 0.529 4.700 4.170 0.001 0.000 0.303 106 I C -0.723 175.311 176.117 -0.138 0.000 1.044 106 I CA -1.068 60.215 61.300 -0.029 0.000 1.064 106 I CB 2.046 40.042 38.000 -0.006 0.000 1.249 106 I HN 0.309 nan 8.210 nan 0.000 0.433 107 I N 5.240 125.608 120.570 -0.336 0.000 2.418 107 I HA 0.514 4.685 4.170 0.001 0.000 0.287 107 I C -0.504 175.369 176.117 -0.406 0.000 1.008 107 I CA -0.937 60.210 61.300 -0.255 0.000 1.104 107 I CB 1.940 39.828 38.000 -0.186 0.000 1.264 107 I HN 0.547 nan 8.210 nan 0.000 0.438 108 V N 2.661 122.432 119.914 -0.238 0.000 2.823 108 V HA 0.921 5.041 4.120 0.001 0.000 0.312 108 V C -0.016 176.044 176.094 -0.057 0.000 1.072 108 V CA -0.751 61.431 62.300 -0.197 0.000 0.937 108 V CB 1.719 33.410 31.823 -0.219 0.000 1.013 108 V HN 0.742 nan 8.190 nan 0.000 0.430 109 A N 2.355 125.169 122.820 -0.009 0.000 2.328 109 A HA 0.725 5.046 4.320 0.001 0.000 0.284 109 A C -0.008 177.564 177.584 -0.019 0.000 1.160 109 A CA -0.264 51.802 52.037 0.049 0.000 0.818 109 A CB 0.260 19.351 19.000 0.152 0.000 1.087 109 A HN 1.140 nan 8.150 nan 0.000 0.504 110 c N 1.240 119.871 118.600 0.051 0.000 2.529 110 c HA 0.996 5.567 4.570 0.001 0.000 0.329 110 c C 0.803 174.882 174.090 -0.017 0.000 1.194 110 c CA 0.282 56.583 56.329 -0.048 0.000 1.779 110 c CB 1.223 43.680 42.510 -0.088 0.000 2.322 110 c HN 1.284 nan 8.230 nan 0.000 0.500 111 G N 0.134 108.894 108.800 -0.068 0.000 2.506 111 G HA2 0.750 4.711 3.960 0.001 0.000 0.292 111 G HA3 0.750 4.711 3.960 0.001 0.000 0.292 111 G C -0.577 174.291 174.900 -0.053 0.000 1.425 111 G CA 0.571 45.649 45.100 -0.036 0.000 0.788 111 G HN 1.895 nan 8.290 nan 0.000 0.490 112 G N -0.770 108.011 108.800 -0.033 0.000 2.728 112 G HA2 0.216 4.177 3.960 0.001 0.000 0.294 112 G HA3 0.216 4.177 3.960 0.001 0.000 0.294 112 G C -0.813 174.066 174.900 -0.034 0.000 1.342 112 G CA -0.100 44.981 45.100 -0.032 0.000 0.866 112 G HN 0.861 nan 8.290 nan 0.000 0.534 113 K N 1.217 121.599 120.400 -0.030 0.000 2.601 113 K HA 0.397 4.718 4.320 0.001 0.000 0.249 113 K C -1.878 174.704 176.600 -0.029 0.000 0.966 113 K CA -1.214 55.055 56.287 -0.030 0.000 0.827 113 K CB 2.318 34.805 32.500 -0.021 0.000 1.178 113 K HN 0.737 nan 8.250 nan 0.000 0.437 114 P HA 0.012 nan 4.420 nan 0.000 0.270 114 P C -0.321 176.941 177.300 -0.065 0.000 1.223 114 P CA -0.335 62.737 63.100 -0.048 0.000 0.785 114 P CB 0.884 32.555 31.700 -0.049 0.000 0.923 115 S N 0.568 116.218 115.700 -0.082 0.000 2.429 115 S HA 0.301 4.772 4.470 0.001 0.000 0.292 115 S C 0.239 174.751 174.600 -0.148 0.000 1.183 115 S CA -0.701 57.434 58.200 -0.109 0.000 1.088 115 S CB -1.139 61.985 63.200 -0.128 0.000 1.018 115 S HN 0.391 nan 8.310 nan 0.000 0.511 116 V N 3.529 123.357 119.914 -0.143 0.000 3.019 116 V HA 0.787 4.908 4.120 0.001 0.000 0.317 116 V C -2.912 173.026 176.094 -0.261 0.000 1.094 116 V CA -3.125 59.065 62.300 -0.183 0.000 1.000 116 V CB 1.139 32.882 31.823 -0.133 0.000 1.060 116 V HN 0.494 nan 8.190 nan 0.000 0.443 117 P HA 0.233 nan 4.420 nan 0.000 0.267 117 P C 0.547 177.458 177.300 -0.650 0.000 1.209 117 P CA 0.243 62.911 63.100 -0.719 0.000 0.763 117 P CB 0.920 31.794 31.700 -1.377 0.000 0.816 118 V N 0.247 119.917 119.914 -0.407 0.000 3.612 118 V HA 0.333 4.454 4.120 0.001 0.000 0.268 118 V C 0.217 176.073 176.094 -0.397 0.000 1.365 118 V CA 0.732 62.833 62.300 -0.331 0.000 1.044 118 V CB -0.502 31.084 31.823 -0.396 0.000 0.820 118 V HN 0.440 nan 8.190 nan 0.000 0.444 119 H N -0.570 118.634 119.070 0.224 0.000 3.046 119 H HA 0.474 5.031 4.556 0.001 0.000 0.363 119 H C -1.913 173.578 175.328 0.272 0.000 1.203 119 H CA -1.076 55.150 56.048 0.296 0.000 1.169 119 H CB 2.117 31.962 29.762 0.138 0.000 1.851 119 H HN 0.229 nan 8.280 nan 0.000 0.546 120 F N 1.957 121.993 119.950 0.143 0.000 2.391 120 F HA 0.116 4.644 4.527 0.001 0.000 0.359 120 F C 1.010 176.791 175.800 -0.031 0.000 1.122 120 F CA -0.168 57.780 58.000 -0.087 0.000 1.120 120 F CB 0.637 39.197 39.000 -0.733 0.000 1.142 120 F HN 0.536 nan 8.300 nan 0.000 0.483 121 D N 3.486 123.757 120.400 -0.215 0.000 2.201 121 D HA 0.343 4.983 4.640 0.001 0.000 0.209 121 D C 0.031 176.303 176.300 -0.046 0.000 0.961 121 D CA 1.299 55.249 54.000 -0.084 0.000 0.861 121 D CB 0.453 41.193 40.800 -0.101 0.000 0.997 121 D HN 0.623 nan 8.370 nan 0.000 0.486 122 A N -1.371 121.328 122.820 -0.201 0.000 2.361 122 A HA 0.544 4.864 4.320 0.001 0.000 0.297 122 A C -1.507 176.050 177.584 -0.045 0.000 1.036 122 A CA -0.210 51.833 52.037 0.011 0.000 0.589 122 A CB 0.288 19.295 19.000 0.012 0.000 1.418 122 A HN 0.193 nan 8.150 nan 0.000 0.539 123 S N -0.747 115.030 115.700 0.129 0.000 2.538 123 S HA 0.823 5.293 4.470 0.001 0.000 0.288 123 S C -0.581 174.081 174.600 0.104 0.000 1.108 123 S CA -0.062 58.227 58.200 0.149 0.000 0.971 123 S CB 1.106 64.462 63.200 0.260 0.000 1.041 123 S HN 2.350 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.341 62.300 0.068 0.000 1.235 124 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556