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 2z4n_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.185 176.117 0.114 0.000 1.063 2 I CA 0.000 61.361 61.300 0.101 0.000 1.566 2 I CB 0.000 38.038 38.000 0.062 0.000 1.214 3 Q N 2.756 122.654 119.800 0.164 0.000 2.873 3 Q HA -0.102 4.238 4.340 0.000 0.000 0.029 3 Q C -0.563 175.487 176.000 0.083 0.000 1.603 3 Q CA 0.757 56.653 55.803 0.154 0.000 0.223 3 Q CB 0.440 29.294 28.738 0.193 0.000 2.716 3 Q HN 0.668 nan 8.270 nan 0.000 0.315 4 E N 1.826 122.066 120.200 0.067 0.000 2.494 4 E HA -0.127 4.223 4.350 0.000 0.000 0.262 4 E C 0.790 177.411 176.600 0.036 0.000 1.294 4 E CA 0.625 57.050 56.400 0.041 0.000 1.062 4 E CB 0.110 29.830 29.700 0.035 0.000 0.982 4 E HN 0.622 nan 8.360 nan 0.000 0.495 5 Q N -1.138 118.676 119.800 0.024 0.000 1.932 5 Q HA -0.281 4.059 4.340 0.000 0.000 0.407 5 Q C -0.254 175.757 176.000 0.018 0.000 0.787 5 Q CA 1.889 57.703 55.803 0.018 0.000 0.852 5 Q CB -2.259 26.490 28.738 0.018 0.000 3.472 5 Q HN 0.830 nan 8.270 nan 0.000 0.793 6 T N 0.716 115.279 114.554 0.016 0.000 0.587 6 T HA -0.125 4.225 4.350 0.000 0.000 0.768 6 T C -0.092 174.612 174.700 0.007 0.000 0.992 6 T CA 0.837 62.945 62.100 0.013 0.000 4.050 6 T CB -0.467 68.413 68.868 0.020 0.000 2.287 6 T HN 0.365 nan 8.240 nan 0.000 0.395 7 M N 3.592 123.193 119.600 0.003 0.000 2.188 7 M HA 0.559 5.039 4.480 0.000 0.000 0.357 7 M C -0.268 176.029 176.300 -0.004 0.000 1.204 7 M CA -0.648 54.651 55.300 -0.002 0.000 1.095 7 M CB 0.676 33.273 32.600 -0.004 0.000 1.604 7 M HN 0.498 nan 8.290 nan 0.000 0.464 8 L N 3.393 124.611 121.223 -0.008 0.000 2.408 8 L HA 0.543 4.883 4.340 0.000 0.000 0.268 8 L C 0.185 177.043 176.870 -0.020 0.000 0.986 8 L CA -0.822 54.010 54.840 -0.014 0.000 0.820 8 L CB 0.757 42.807 42.059 -0.015 0.000 1.303 8 L HN 0.521 nan 8.230 nan 0.000 0.411 9 N N 0.659 119.344 118.700 -0.026 0.000 2.263 9 N HA 0.341 5.081 4.740 0.000 0.000 0.239 9 N C -0.690 174.802 175.510 -0.029 0.000 1.317 9 N CA -0.371 52.660 53.050 -0.031 0.000 0.909 9 N CB 0.936 39.401 38.487 -0.037 0.000 1.171 9 N HN 0.370 nan 8.380 nan 0.000 0.492 10 V N 0.234 120.134 119.914 -0.024 0.000 2.334 10 V HA 0.352 4.472 4.120 0.000 0.000 0.281 10 V C 0.925 177.045 176.094 0.042 0.000 1.016 10 V CA -0.793 61.507 62.300 -0.000 0.000 0.832 10 V CB 0.785 32.614 31.823 0.010 0.000 0.999 10 V HN 0.809 nan 8.190 nan 0.000 0.439 11 A N 3.608 126.451 122.820 0.039 0.000 2.252 11 A HA 0.201 4.521 4.320 0.000 0.000 0.207 11 A C 0.632 178.338 177.584 0.203 0.000 1.194 11 A CA 0.763 52.857 52.037 0.096 0.000 0.809 11 A CB -0.734 18.256 19.000 -0.018 0.000 0.814 11 A HN 1.001 nan 8.150 nan 0.000 0.482 12 D N -2.122 118.404 120.400 0.210 0.000 2.531 12 D HA 0.450 5.090 4.640 0.000 0.000 0.244 12 D C -0.340 176.176 176.300 0.361 0.000 1.090 12 D CA -0.745 53.367 54.000 0.187 0.000 0.989 12 D CB 0.337 41.155 40.800 0.030 0.000 1.433 12 D HN 0.185 nan 8.370 nan 0.000 0.492 13 N N -0.329 118.574 118.700 0.338 0.000 2.405 13 N HA 0.401 5.141 4.740 0.000 0.000 0.269 13 N C -0.894 174.694 175.510 0.130 0.000 1.249 13 N CA 0.014 53.260 53.050 0.325 0.000 0.974 13 N CB 0.567 39.237 38.487 0.304 0.000 1.204 13 N HN 1.016 nan 8.380 nan 0.000 0.565 14 S N -2.816 112.938 115.700 0.090 0.000 3.088 14 S HA 0.066 4.536 4.470 0.000 0.000 0.857 14 S C 0.648 175.266 174.600 0.031 0.000 1.010 14 S CA 0.419 58.646 58.200 0.045 0.000 1.289 14 S CB -2.013 61.208 63.200 0.035 0.000 0.917 14 S HN 2.379 nan 8.310 nan 0.000 0.254 15 G N 2.000 110.809 108.800 0.015 0.000 2.246 15 G HA2 0.181 4.141 3.960 0.000 0.000 0.273 15 G HA3 0.181 4.141 3.960 0.000 0.000 0.273 15 G C 0.831 175.732 174.900 0.001 0.000 1.055 15 G CA 0.825 45.929 45.100 0.006 0.000 0.851 15 G HN 2.379 nan 8.290 nan 0.000 0.500 16 A N -0.264 122.553 122.820 -0.005 0.000 2.275 16 A HA 0.719 5.039 4.320 0.000 0.000 0.276 16 A C 1.353 178.918 177.584 -0.031 0.000 1.232 16 A CA 1.214 53.236 52.037 -0.025 0.000 0.814 16 A CB 0.115 19.081 19.000 -0.057 0.000 1.145 16 A HN 1.563 nan 8.150 nan 0.000 0.508 17 R N -2.250 118.222 120.500 -0.048 0.000 3.472 17 R HA -0.167 4.173 4.340 0.000 0.000 0.618 17 R C -0.367 175.916 176.300 -0.028 0.000 0.316 17 R CA 0.945 57.020 56.100 -0.042 0.000 1.901 17 R CB -0.472 29.804 30.300 -0.039 0.000 0.965 17 R HN 0.888 nan 8.270 nan 0.000 0.608 18 R N -0.274 120.210 120.500 -0.025 0.000 2.807 18 R HA -0.043 4.297 4.340 0.000 0.000 0.234 18 R C 0.296 176.587 176.300 -0.014 0.000 0.862 18 R CA 1.321 57.410 56.100 -0.018 0.000 1.034 18 R CB -0.260 30.031 30.300 -0.015 0.000 0.918 18 R HN 0.475 nan 8.270 nan 0.000 0.405 19 V N 0.236 120.143 119.914 -0.012 0.000 2.932 19 V HA 0.547 4.667 4.120 0.000 0.000 0.307 19 V C -0.540 175.551 176.094 -0.005 0.000 1.147 19 V CA -1.220 61.075 62.300 -0.008 0.000 0.951 19 V CB 2.255 34.072 31.823 -0.009 0.000 1.031 19 V HN 0.784 nan 8.190 nan 0.000 0.426 20 M N 4.757 124.356 119.600 -0.002 0.000 2.268 20 M HA 0.648 5.128 4.480 0.000 0.000 0.344 20 M C -0.330 175.972 176.300 0.003 0.000 1.106 20 M CA -0.406 54.894 55.300 0.001 0.000 1.010 20 M CB 1.255 33.857 32.600 0.002 0.000 1.649 20 M HN 1.129 nan 8.290 nan 0.000 0.443 21 C N 7.751 127.056 119.300 0.007 0.000 2.322 21 C HA 0.401 4.861 4.460 0.000 0.000 0.343 21 C C 1.233 176.231 174.990 0.013 0.000 1.190 21 C CA -0.668 58.357 59.018 0.011 0.000 1.704 21 C CB -1.647 26.103 27.740 0.016 0.000 2.293 21 C HN 1.001 nan 8.230 nan 0.000 0.523 22 I N 1.492 122.067 120.570 0.010 0.000 3.875 22 I HA 0.477 4.647 4.170 0.000 0.000 0.329 22 I C 0.104 176.225 176.117 0.008 0.000 1.295 22 I CA 0.168 61.473 61.300 0.009 0.000 1.129 22 I CB -0.507 37.495 38.000 0.005 0.000 1.008 22 I HN 0.462 nan 8.210 nan 0.000 0.413 23 K N 0.514 120.920 120.400 0.010 0.000 2.600 23 K HA 0.398 4.718 4.320 0.000 0.000 0.262 23 K C -1.558 175.049 176.600 0.012 0.000 0.935 23 K CA -0.349 55.942 56.287 0.007 0.000 0.866 23 K CB 2.166 34.666 32.500 -0.001 0.000 1.354 23 K HN -0.112 nan 8.250 nan 0.000 0.419 24 V N 5.559 125.479 119.914 0.011 0.000 2.270 24 V HA 0.333 4.453 4.120 0.000 0.000 0.263 24 V C -0.232 175.867 176.094 0.008 0.000 1.066 24 V CA -0.778 61.532 62.300 0.017 0.000 0.857 24 V CB -0.095 31.741 31.823 0.021 0.000 1.099 24 V HN 0.529 nan 8.190 nan 0.000 0.476 25 L N 3.393 124.623 121.223 0.013 0.000 2.461 25 L HA 0.640 4.980 4.340 0.000 0.000 0.272 25 L C 1.284 178.163 176.870 0.015 0.000 1.197 25 L CA 1.157 56.004 54.840 0.011 0.000 0.836 25 L CB 0.148 42.218 42.059 0.017 0.000 1.105 25 L HN 0.732 nan 8.230 nan 0.000 0.477 26 G N 0.001 108.807 108.800 0.009 0.000 2.456 26 G HA2 0.421 4.381 3.960 0.000 0.000 0.208 26 G HA3 0.421 4.381 3.960 0.000 0.000 0.208 26 G C 0.119 175.021 174.900 0.004 0.000 1.004 26 G CA -0.157 44.950 45.100 0.012 0.000 0.791 26 G HN 1.337 nan 8.290 nan 0.000 0.537 27 G N -1.050 107.748 108.800 -0.004 0.000 2.340 27 G HA2 0.479 4.439 3.960 0.000 0.000 0.527 27 G HA3 0.479 4.439 3.960 0.000 0.000 0.527 27 G C -0.272 174.618 174.900 -0.016 0.000 1.381 27 G CA 0.381 45.478 45.100 -0.005 0.000 1.001 27 G HN 1.624 nan 8.290 nan 0.000 0.626 28 S N 0.046 115.740 115.700 -0.011 0.000 2.549 28 S HA 0.414 4.884 4.470 0.000 0.000 0.283 28 S C 1.447 176.062 174.600 0.026 0.000 1.320 28 S CA 1.020 59.193 58.200 -0.044 0.000 1.058 28 S CB -0.131 63.073 63.200 0.005 0.000 0.882 28 S HN 1.347 nan 8.310 nan 0.000 0.498 29 H N 0.542 119.592 119.070 -0.033 0.000 3.580 29 H HA -0.178 4.378 4.556 0.000 0.000 0.224 29 H C 0.649 175.931 175.328 -0.077 0.000 1.047 29 H CA 1.320 57.339 56.048 -0.048 0.000 1.204 29 H CB -1.017 28.717 29.762 -0.046 0.000 1.193 29 H HN 0.697 nan 8.280 nan 0.000 0.319 30 R N 2.494 123.002 120.500 0.014 0.000 2.955 30 R HA -0.114 4.226 4.340 0.000 0.000 0.334 30 R C 1.255 177.497 176.300 -0.097 0.000 0.778 30 R CA 0.165 56.242 56.100 -0.039 0.000 1.110 30 R CB 0.324 30.609 30.300 -0.025 0.000 0.889 30 R HN 0.189 nan 8.270 nan 0.000 0.396 31 R N 3.620 123.984 120.500 -0.226 0.000 2.340 31 R HA -0.160 4.180 4.340 0.000 0.000 0.199 31 R C 0.475 176.563 176.300 -0.353 0.000 0.998 31 R CA 1.730 57.551 56.100 -0.464 0.000 0.874 31 R CB -0.833 28.833 30.300 -1.057 0.000 0.721 31 R HN 0.503 nan 8.270 nan 0.000 0.473 32 Y N -1.311 119.008 120.300 0.031 0.000 2.518 32 Y HA 0.665 5.215 4.550 0.000 0.000 0.332 32 Y C 0.117 176.034 175.900 0.028 0.000 1.276 32 Y CA -1.331 56.785 58.100 0.027 0.000 1.418 32 Y CB 0.561 39.036 38.460 0.026 0.000 1.527 32 Y HN 0.378 nan 8.280 nan 0.000 0.549 33 A N -0.694 122.251 122.820 0.208 0.000 2.547 33 A HA 0.816 5.136 4.320 0.000 0.000 0.297 33 A C -0.350 177.300 177.584 0.109 0.000 1.056 33 A CA 0.097 52.209 52.037 0.124 0.000 0.688 33 A CB 1.247 20.296 19.000 0.082 0.000 1.282 33 A HN 1.165 nan 8.150 nan 0.000 0.400 34 G N -0.586 108.271 108.800 0.094 0.000 2.933 34 G HA2 0.731 4.691 3.960 0.000 0.000 0.203 34 G HA3 0.731 4.691 3.960 0.000 0.000 0.203 34 G C 0.928 175.873 174.900 0.075 0.000 1.170 34 G CA 0.788 45.936 45.100 0.080 0.000 0.880 34 G HN 2.226 nan 8.290 nan 0.000 0.573 35 V N -1.639 118.327 119.914 0.087 0.000 0.681 35 V HA -0.194 3.926 4.120 0.000 0.000 0.092 35 V C 1.237 177.372 176.094 0.069 0.000 1.012 35 V CA 2.444 64.800 62.300 0.094 0.000 3.144 35 V CB -1.631 30.249 31.823 0.096 0.000 0.324 35 V HN 2.531 nan 8.190 nan 0.000 0.289 36 G N 1.841 110.691 108.800 0.083 0.000 3.948 36 G HA2 0.604 4.564 3.960 0.000 0.000 0.300 36 G HA3 0.604 4.564 3.960 0.000 0.000 0.300 36 G C -1.050 173.936 174.900 0.144 0.000 1.318 36 G CA 0.270 45.420 45.100 0.083 0.000 0.768 36 G HN 0.763 nan 8.290 nan 0.000 0.504 37 D N 0.722 121.175 120.400 0.088 0.000 2.450 37 D HA 0.440 5.080 4.640 0.000 0.000 0.238 37 D C 0.228 176.575 176.300 0.079 0.000 1.020 37 D CA -0.550 53.517 54.000 0.112 0.000 1.010 37 D CB 2.037 42.888 40.800 0.084 0.000 1.342 37 D HN 0.022 nan 8.370 nan 0.000 0.530 38 I N 1.329 121.959 120.570 0.100 0.000 2.441 38 I HA 0.251 4.421 4.170 0.000 0.000 0.287 38 I C 0.108 176.249 176.117 0.040 0.000 1.049 38 I CA -0.131 61.213 61.300 0.073 0.000 1.381 38 I CB 0.305 38.360 38.000 0.091 0.000 1.409 38 I HN 0.153 nan 8.210 nan 0.000 0.523 39 I N 5.265 125.847 120.570 0.021 0.000 2.569 39 I HA 0.202 4.372 4.170 0.000 0.000 0.290 39 I C 0.006 176.129 176.117 0.009 0.000 1.088 39 I CA -1.151 60.158 61.300 0.015 0.000 1.047 39 I CB 1.972 39.979 38.000 0.010 0.000 1.237 39 I HN 0.420 nan 8.210 nan 0.000 0.421 40 K N 5.420 125.827 120.400 0.011 0.000 2.315 40 K HA 0.367 4.687 4.320 0.000 0.000 0.291 40 K C -0.573 176.030 176.600 0.005 0.000 1.074 40 K CA 0.036 56.327 56.287 0.007 0.000 0.936 40 K CB 0.125 32.629 32.500 0.006 0.000 1.049 40 K HN 0.481 nan 8.250 nan 0.000 0.471 41 I N 2.259 122.829 120.570 0.002 0.000 3.062 41 I HA 0.450 4.620 4.170 0.000 0.000 0.316 41 I C -0.665 175.452 176.117 -0.000 0.000 1.041 41 I CA -0.050 61.250 61.300 -0.000 0.000 1.069 41 I CB 2.193 40.190 38.000 -0.005 0.000 1.300 41 I HN 0.612 nan 8.210 nan 0.000 0.518 42 T N 5.375 119.928 114.554 -0.001 0.000 3.262 42 T HA 0.422 4.772 4.350 0.000 0.000 0.336 42 T C -0.254 174.444 174.700 -0.002 0.000 0.911 42 T CA -0.322 61.778 62.100 -0.001 0.000 1.154 42 T CB -0.056 68.813 68.868 0.000 0.000 1.007 42 T HN 0.376 nan 8.240 nan 0.000 0.488 43 I N 3.386 123.955 120.570 -0.003 0.000 3.247 43 I HA -0.146 4.024 4.170 0.000 0.000 0.309 43 I C 1.371 177.486 176.117 -0.004 0.000 1.246 43 I CA 0.710 62.008 61.300 -0.004 0.000 1.384 43 I CB 0.385 38.383 38.000 -0.003 0.000 1.401 43 I HN 0.422 nan 8.210 nan 0.000 0.520 44 K N 5.237 125.633 120.400 -0.006 0.000 2.358 44 K HA 0.141 4.461 4.320 0.000 0.000 0.200 44 K C 0.868 177.464 176.600 -0.008 0.000 1.030 44 K CA 0.201 56.485 56.287 -0.006 0.000 1.097 44 K CB 0.952 33.449 32.500 -0.005 0.000 0.862 44 K HN 0.581 nan 8.250 nan 0.000 0.534 45 E N 0.010 120.204 120.200 -0.010 0.000 3.100 45 E HA 0.214 4.564 4.350 0.000 0.000 0.191 45 E C -0.022 176.571 176.600 -0.012 0.000 1.097 45 E CA 0.586 56.978 56.400 -0.013 0.000 1.339 45 E CB 0.386 30.076 29.700 -0.017 0.000 1.330 45 E HN 0.060 nan 8.360 nan 0.000 0.511 46 A N 1.321 124.134 122.820 -0.012 0.000 4.207 46 A HA -0.251 4.069 4.320 0.000 0.000 0.604 46 A C 0.046 177.623 177.584 -0.012 0.000 0.810 46 A CA 0.929 52.960 52.037 -0.009 0.000 0.449 46 A CB -1.285 17.712 19.000 -0.005 0.000 3.445 46 A HN 0.292 nan 8.150 nan 0.000 0.518 47 I N 1.716 122.281 120.570 -0.009 0.000 2.924 47 I HA 0.425 4.595 4.170 0.000 0.000 0.316 47 I C -0.441 175.671 176.117 -0.007 0.000 1.014 47 I CA -1.860 59.433 61.300 -0.012 0.000 1.106 47 I CB 1.622 39.616 38.000 -0.011 0.000 1.311 47 I HN 0.755 nan 8.210 nan 0.000 0.502 48 P HA -0.160 nan 4.420 nan 0.000 0.214 48 P C 0.832 178.131 177.300 -0.002 0.000 1.163 48 P CA 1.709 64.806 63.100 -0.005 0.000 0.889 48 P CB 0.246 31.942 31.700 -0.006 0.000 0.790 49 R N -1.103 119.397 120.500 0.000 0.000 1.921 49 R HA 0.353 4.693 4.340 0.000 0.000 0.190 49 R C 1.737 178.041 176.300 0.006 0.000 1.595 49 R CA 0.503 56.605 56.100 0.003 0.000 1.236 49 R CB -1.261 29.042 30.300 0.005 0.000 1.010 49 R HN 0.205 nan 8.270 nan 0.000 0.482 50 G N 1.059 109.865 108.800 0.010 0.000 2.582 50 G HA2 -0.419 3.541 3.960 0.000 0.000 0.288 50 G HA3 -0.419 3.541 3.960 0.000 0.000 0.288 50 G C 0.425 175.334 174.900 0.014 0.000 1.247 50 G CA 0.978 46.088 45.100 0.016 0.000 0.972 50 G HN 0.418 nan 8.290 nan 0.000 0.557 51 K N -1.561 118.847 120.400 0.014 0.000 2.493 51 K HA 0.440 4.760 4.320 0.000 0.000 0.201 51 K C 0.605 177.210 176.600 0.008 0.000 1.355 51 K CA 0.817 57.110 56.287 0.011 0.000 0.953 51 K CB 0.721 33.228 32.500 0.012 0.000 1.316 51 K HN 1.069 nan 8.250 nan 0.000 0.522 52 V N 2.484 122.403 119.914 0.008 0.000 2.448 52 V HA 0.512 4.632 4.120 0.000 0.000 0.295 52 V C -0.512 175.584 176.094 0.004 0.000 1.025 52 V CA -1.206 61.097 62.300 0.005 0.000 0.859 52 V CB 1.237 33.063 31.823 0.005 0.000 0.988 52 V HN 0.106 nan 8.190 nan 0.000 0.431 53 K N 3.818 124.219 120.400 0.002 0.000 2.209 53 K HA 0.506 4.826 4.320 0.000 0.000 0.238 53 K C 0.154 176.753 176.600 -0.001 0.000 1.028 53 K CA -0.596 55.692 56.287 0.000 0.000 0.935 53 K CB 0.818 33.318 32.500 0.000 0.000 1.162 53 K HN 0.775 nan 8.250 nan 0.000 0.485 54 K N -0.907 119.492 120.400 -0.002 0.000 2.185 54 K HA 0.053 4.373 4.320 0.000 0.000 0.245 54 K C 1.101 177.700 176.600 -0.002 0.000 1.035 54 K CA 0.787 57.072 56.287 -0.003 0.000 0.847 54 K CB -1.185 31.313 32.500 -0.003 0.000 1.056 54 K HN 0.891 nan 8.250 nan 0.000 0.518 55 G N -0.470 108.329 108.800 -0.002 0.000 2.451 55 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 55 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 55 G C -0.093 174.807 174.900 -0.000 0.000 1.033 55 G CA 0.796 45.895 45.100 -0.001 0.000 0.633 55 G HN 0.767 nan 8.290 nan 0.000 0.537 56 D N 0.020 120.419 120.400 -0.000 0.000 2.419 56 D HA 0.384 5.024 4.640 0.000 0.000 0.236 56 D C 0.379 176.679 176.300 0.000 0.000 1.165 56 D CA 0.742 54.742 54.000 0.000 0.000 0.882 56 D CB 1.434 42.234 40.800 0.001 0.000 1.201 56 D HN 0.292 nan 8.370 nan 0.000 0.443 57 V N 3.387 123.302 119.914 0.001 0.000 2.439 57 V HA 0.254 4.374 4.120 0.000 0.000 0.277 57 V C 0.428 176.523 176.094 0.002 0.000 1.008 57 V CA -0.490 61.811 62.300 0.001 0.000 0.846 57 V CB 0.801 32.624 31.823 0.001 0.000 1.031 57 V HN 0.383 nan 8.190 nan 0.000 0.441 58 L N 2.071 123.295 121.223 0.002 0.000 2.778 58 L HA 0.860 5.200 4.340 0.000 0.000 0.246 58 L C -0.477 176.395 176.870 0.003 0.000 1.820 58 L CA -1.122 53.720 54.840 0.003 0.000 1.986 58 L CB 1.385 43.445 42.059 0.002 0.000 2.298 58 L HN 0.228 nan 8.230 nan 0.000 0.580 59 K N -0.256 120.146 120.400 0.003 0.000 2.464 59 K HA 0.837 5.157 4.320 0.000 0.000 0.253 59 K C -1.487 175.108 176.600 -0.008 0.000 0.933 59 K CA -0.449 55.841 56.287 0.004 0.000 0.801 59 K CB 2.340 34.849 32.500 0.015 0.000 1.271 59 K HN 0.775 nan 8.250 nan 0.000 0.430 60 A N 1.194 124.004 122.820 -0.017 0.000 2.449 60 A HA 0.644 4.964 4.320 0.000 0.000 0.302 60 A C -0.797 176.746 177.584 -0.068 0.000 1.048 60 A CA -0.856 51.154 52.037 -0.045 0.000 0.708 60 A CB 1.174 20.150 19.000 -0.040 0.000 1.274 60 A HN 0.518 nan 8.150 nan 0.000 0.410 61 V N 0.630 120.460 119.914 -0.140 0.000 2.509 61 V HA 0.662 4.782 4.120 0.000 0.000 0.284 61 V C 0.261 176.257 176.094 -0.163 0.000 1.047 61 V CA -0.733 61.444 62.300 -0.206 0.000 0.952 61 V CB 0.916 32.427 31.823 -0.521 0.000 0.988 61 V HN 0.665 nan 8.190 nan 0.000 0.469 62 V N 4.683 124.534 119.914 -0.105 0.000 2.572 62 V HA 0.164 4.284 4.120 0.000 0.000 0.291 62 V C 1.021 177.051 176.094 -0.107 0.000 1.039 62 V CA 0.240 62.496 62.300 -0.075 0.000 1.055 62 V CB 0.950 32.763 31.823 -0.016 0.000 0.969 62 V HN 0.861 nan 8.190 nan 0.000 0.482 63 V N 3.850 123.685 119.914 -0.132 0.000 3.359 63 V HA 0.319 4.439 4.120 0.000 0.000 0.245 63 V C 0.550 176.467 176.094 -0.295 0.000 1.247 63 V CA 0.296 62.485 62.300 -0.186 0.000 1.145 63 V CB 0.270 31.970 31.823 -0.206 0.000 0.906 63 V HN 0.833 nan 8.190 nan 0.000 0.464 64 R N 0.276 120.605 120.500 -0.285 0.000 2.604 64 R HA 0.648 4.988 4.340 0.000 0.000 0.281 64 R C -0.498 175.796 176.300 -0.009 0.000 1.020 64 R CA 0.199 56.064 56.100 -0.392 0.000 0.899 64 R CB 2.241 32.078 30.300 -0.773 0.000 1.205 64 R HN 0.362 nan 8.270 nan 0.000 0.450 65 T N -2.237 112.463 114.554 0.244 0.000 2.887 65 T HA 0.425 4.775 4.350 0.000 0.000 0.292 65 T C 0.281 175.107 174.700 0.210 0.000 1.087 65 T CA -0.936 61.269 62.100 0.174 0.000 1.009 65 T CB 2.059 71.003 68.868 0.128 0.000 1.203 65 T HN 0.460 nan 8.240 nan 0.000 0.518 66 K N -0.317 120.145 120.400 0.104 0.000 2.262 66 K HA 0.175 4.495 4.320 0.000 0.000 0.200 66 K C 2.000 178.618 176.600 0.029 0.000 1.049 66 K CA -0.023 56.304 56.287 0.067 0.000 0.979 66 K CB 0.068 32.588 32.500 0.034 0.000 0.773 66 K HN 0.302 nan 8.250 nan 0.000 0.474 67 K N 0.742 121.157 120.400 0.025 0.000 2.283 67 K HA -0.026 4.294 4.320 0.000 0.000 0.202 67 K C 0.890 177.492 176.600 0.003 0.000 1.048 67 K CA 0.988 57.277 56.287 0.003 0.000 0.948 67 K CB -0.117 32.382 32.500 -0.002 0.000 0.742 67 K HN 0.370 nan 8.250 nan 0.000 0.458 68 G N -0.298 108.517 108.800 0.025 0.000 2.584 68 G HA2 -0.254 3.706 3.960 0.000 0.000 0.229 68 G HA3 -0.254 3.706 3.960 0.000 0.000 0.229 68 G C -0.990 173.927 174.900 0.028 0.000 1.320 68 G CA -0.332 44.761 45.100 -0.011 0.000 0.891 68 G HN 0.069 nan 8.290 nan 0.000 0.573 69 V N 1.102 121.014 119.914 -0.002 0.000 2.624 69 V HA 0.547 4.667 4.120 0.000 0.000 0.294 69 V C 0.291 176.386 176.094 0.003 0.000 1.077 69 V CA -0.266 62.050 62.300 0.027 0.000 0.905 69 V CB 1.487 33.351 31.823 0.068 0.000 1.025 69 V HN 1.184 nan 8.190 nan 0.000 0.440 70 R N 3.918 124.423 120.500 0.008 0.000 2.349 70 R HA 0.746 5.086 4.340 0.000 0.000 0.299 70 R C -0.812 175.494 176.300 0.010 0.000 1.027 70 R CA -0.786 55.315 56.100 0.002 0.000 0.958 70 R CB 1.566 31.867 30.300 0.002 0.000 1.047 70 R HN 0.494 nan 8.270 nan 0.000 0.468 71 R N 2.585 123.089 120.500 0.006 0.000 2.778 71 R HA 0.290 4.630 4.340 0.000 0.000 0.277 71 R C -1.944 174.360 176.300 0.007 0.000 0.977 71 R CA -2.299 53.807 56.100 0.011 0.000 0.950 71 R CB 1.192 31.499 30.300 0.011 0.000 1.165 71 R HN 0.418 nan 8.270 nan 0.000 0.474 72 P HA -0.390 nan 4.420 nan 0.000 0.228 72 P C 0.820 178.123 177.300 0.004 0.000 0.798 72 P CA 2.303 65.408 63.100 0.007 0.000 1.070 72 P CB -0.152 31.553 31.700 0.007 0.000 0.714 73 D N -1.247 119.154 120.400 0.003 0.000 2.292 73 D HA -0.210 4.430 4.640 0.000 0.000 0.205 73 D C 1.534 177.834 176.300 -0.001 0.000 0.994 73 D CA 2.190 56.191 54.000 0.000 0.000 0.897 73 D CB -0.893 39.906 40.800 -0.001 0.000 0.907 73 D HN 0.530 nan 8.370 nan 0.000 0.467 74 G N 0.056 108.856 108.800 -0.001 0.000 2.284 74 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 74 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 74 G C 0.426 175.321 174.900 -0.008 0.000 1.009 74 G CA 0.677 45.775 45.100 -0.003 0.000 0.625 74 G HN 0.998 nan 8.290 nan 0.000 0.501 75 S N 0.084 115.778 115.700 -0.010 0.000 2.559 75 S HA 0.497 4.967 4.470 0.000 0.000 0.282 75 S C 0.338 174.924 174.600 -0.023 0.000 1.336 75 S CA 0.581 58.770 58.200 -0.018 0.000 1.037 75 S CB 1.666 64.856 63.200 -0.018 0.000 0.853 75 S HN 1.451 nan 8.310 nan 0.000 0.523 76 V N 2.535 122.427 119.914 -0.037 0.000 3.102 76 V HA 0.651 4.771 4.120 0.000 0.000 0.312 76 V C -0.263 175.778 176.094 -0.088 0.000 1.135 76 V CA -1.016 61.253 62.300 -0.051 0.000 1.022 76 V CB 1.746 33.542 31.823 -0.046 0.000 1.056 76 V HN 0.955 nan 8.190 nan 0.000 0.436 77 I N 2.470 122.962 120.570 -0.131 0.000 2.534 77 I HA 0.628 4.798 4.170 0.000 0.000 0.288 77 I C -0.674 175.212 176.117 -0.384 0.000 1.077 77 I CA -0.575 60.578 61.300 -0.245 0.000 1.051 77 I CB 2.043 39.894 38.000 -0.248 0.000 1.234 77 I HN 0.718 nan 8.210 nan 0.000 0.425 78 R N 4.905 125.137 120.500 -0.448 0.000 2.621 78 R HA 0.716 5.056 4.340 0.000 0.000 0.284 78 R C -1.783 174.230 176.300 -0.479 0.000 0.998 78 R CA -0.786 55.054 56.100 -0.434 0.000 0.895 78 R CB 1.653 31.859 30.300 -0.157 0.000 1.195 78 R HN 0.206 nan 8.270 nan 0.000 0.450 79 F N 0.627 120.578 119.950 0.001 0.000 2.425 79 F HA 0.298 4.825 4.527 0.000 0.000 0.331 79 F C 0.203 176.001 175.800 -0.002 0.000 1.085 79 F CA -1.135 56.866 58.000 0.001 0.000 1.028 79 F CB 1.110 40.112 39.000 0.003 0.000 1.177 79 F HN 0.377 nan 8.300 nan 0.000 0.487 80 D N 2.337 122.839 120.400 0.170 0.000 2.468 80 D HA 0.438 5.078 4.640 0.000 0.000 0.218 80 D C 0.305 176.656 176.300 0.086 0.000 1.155 80 D CA 0.055 54.111 54.000 0.094 0.000 0.924 80 D CB 0.808 41.641 40.800 0.055 0.000 1.029 80 D HN 0.895 nan 8.370 nan 0.000 0.515 81 G N 2.238 111.086 108.800 0.079 0.000 3.071 81 G HA2 -0.174 3.786 3.960 0.000 0.000 0.620 81 G HA3 -0.174 3.786 3.960 0.000 0.000 0.620 81 G C -0.326 174.594 174.900 0.033 0.000 1.204 81 G CA -1.117 44.009 45.100 0.044 0.000 1.200 81 G HN 0.274 nan 8.290 nan 0.000 0.530 82 N N 0.035 118.749 118.700 0.023 0.000 2.305 82 N HA 0.460 5.200 4.740 0.000 0.000 0.232 82 N C 0.426 175.916 175.510 -0.034 0.000 1.274 82 N CA 1.300 54.352 53.050 0.003 0.000 0.870 82 N CB 1.298 39.789 38.487 0.006 0.000 1.105 82 N HN 1.767 nan 8.380 nan 0.000 0.436 83 A N -0.143 122.638 122.820 -0.066 0.000 2.547 83 A HA 0.476 4.796 4.320 0.000 0.000 0.298 83 A C -0.335 177.193 177.584 -0.094 0.000 1.062 83 A CA -0.915 51.073 52.037 -0.081 0.000 0.748 83 A CB 0.136 19.070 19.000 -0.110 0.000 1.288 83 A HN 0.877 nan 8.150 nan 0.000 0.396 84 C N 0.058 119.316 119.300 -0.071 0.000 3.017 84 C HA 0.980 5.440 4.460 0.000 0.000 0.380 84 C C -0.614 174.330 174.990 -0.077 0.000 1.583 84 C CA -0.830 58.140 59.018 -0.081 0.000 1.616 84 C CB 1.107 28.811 27.740 -0.060 0.000 2.145 84 C HN 1.083 nan 8.230 nan 0.000 0.466 85 V N 2.155 122.012 119.914 -0.095 0.000 2.524 85 V HA 0.369 4.489 4.120 0.000 0.000 0.297 85 V C -0.139 175.909 176.094 -0.076 0.000 1.035 85 V CA -0.180 62.070 62.300 -0.084 0.000 0.867 85 V CB 1.312 33.062 31.823 -0.121 0.000 1.004 85 V HN 0.863 nan 8.190 nan 0.000 0.426 86 L N 5.992 127.190 121.223 -0.042 0.000 2.483 86 L HA 0.549 4.889 4.340 0.000 0.000 0.275 86 L C -0.158 176.693 176.870 -0.030 0.000 1.220 86 L CA 0.134 54.957 54.840 -0.029 0.000 0.833 86 L CB 0.029 42.081 42.059 -0.012 0.000 1.102 86 L HN 0.650 nan 8.230 nan 0.000 0.490 87 L N -0.598 120.614 121.223 -0.018 0.000 2.582 87 L HA 0.428 4.768 4.340 0.000 0.000 0.257 87 L C -0.440 176.435 176.870 0.007 0.000 0.974 87 L CA -0.943 53.893 54.840 -0.007 0.000 0.851 87 L CB 1.815 43.870 42.059 -0.006 0.000 1.424 87 L HN 0.658 nan 8.230 nan 0.000 0.412 88 N N 1.672 120.380 118.700 0.013 0.000 2.223 88 N HA -0.148 4.592 4.740 0.000 0.000 0.271 88 N C 0.218 175.739 175.510 0.019 0.000 1.315 88 N CA 0.820 53.879 53.050 0.015 0.000 0.835 88 N CB 0.534 39.031 38.487 0.018 0.000 1.066 88 N HN 0.962 nan 8.380 nan 0.000 0.486 89 N N 3.709 122.417 118.700 0.015 0.000 2.030 89 N HA -0.271 4.469 4.740 0.000 0.000 0.194 89 N C 1.537 177.058 175.510 0.018 0.000 1.074 89 N CA 1.822 54.881 53.050 0.016 0.000 0.860 89 N CB -0.061 38.433 38.487 0.011 0.000 1.055 89 N HN 0.743 nan 8.380 nan 0.000 0.429 90 N N -0.285 118.423 118.700 0.014 0.000 2.111 90 N HA -0.156 4.584 4.740 0.000 0.000 0.197 90 N C -0.004 175.516 175.510 0.016 0.000 1.011 90 N CA 1.624 54.681 53.050 0.013 0.000 0.880 90 N CB -0.422 38.070 38.487 0.009 0.000 1.031 90 N HN 0.109 nan 8.380 nan 0.000 0.444 91 S N 0.883 116.595 115.700 0.019 0.000 2.474 91 S HA 0.176 4.646 4.470 0.000 0.000 0.224 91 S C -0.499 174.122 174.600 0.035 0.000 1.209 91 S CA -0.660 57.554 58.200 0.023 0.000 1.212 91 S CB 0.924 64.134 63.200 0.016 0.000 1.137 91 S HN 0.248 nan 8.310 nan 0.000 0.446 92 E N 1.406 121.635 120.200 0.048 0.000 3.740 92 E HA -0.252 4.098 4.350 0.000 0.000 0.265 92 E C -0.230 176.413 176.600 0.072 0.000 1.532 92 E CA 0.833 57.279 56.400 0.078 0.000 2.339 92 E CB -0.607 29.161 29.700 0.114 0.000 2.063 92 E HN 0.497 nan 8.360 nan 0.000 0.441 93 Q N -0.755 119.110 119.800 0.109 0.000 3.230 93 Q HA -0.120 4.220 4.340 0.000 0.000 0.025 93 Q C -2.297 173.727 176.000 0.039 0.000 1.707 93 Q CA 1.049 56.903 55.803 0.085 0.000 0.242 93 Q CB -1.021 27.752 28.738 0.060 0.000 0.584 93 Q HN 0.445 nan 8.270 nan 0.000 0.322 94 P HA -0.038 nan 4.420 nan 0.000 0.266 94 P C 0.635 177.932 177.300 -0.006 0.000 1.193 94 P CA 0.104 63.196 63.100 -0.013 0.000 0.770 94 P CB 0.464 32.146 31.700 -0.029 0.000 0.836 95 I N 2.134 122.698 120.570 -0.010 0.000 2.810 95 I HA 0.253 4.423 4.170 0.000 0.000 0.262 95 I C 1.103 177.216 176.117 -0.006 0.000 1.131 95 I CA 0.717 62.015 61.300 -0.004 0.000 1.453 95 I CB -0.638 37.362 38.000 -0.001 0.000 1.161 95 I HN 0.393 nan 8.210 nan 0.000 0.444 96 G N -0.235 108.559 108.800 -0.010 0.000 2.507 96 G HA2 0.353 4.313 3.960 0.000 0.000 0.271 96 G HA3 0.353 4.313 3.960 0.000 0.000 0.271 96 G C 0.829 175.708 174.900 -0.036 0.000 1.189 96 G CA 0.390 45.483 45.100 -0.012 0.000 0.859 96 G HN 0.406 nan 8.290 nan 0.000 0.542 97 T N -0.709 113.818 114.554 -0.045 0.000 2.755 97 T HA 0.092 4.442 4.350 0.000 0.000 0.251 97 T C 1.057 175.687 174.700 -0.118 0.000 1.044 97 T CA 0.207 62.268 62.100 -0.064 0.000 1.154 97 T CB -0.005 68.833 68.868 -0.050 0.000 0.866 97 T HN 0.346 nan 8.240 nan 0.000 0.416 98 R N 1.104 121.493 120.500 -0.186 0.000 2.528 98 R HA 0.645 4.985 4.340 0.000 0.000 0.271 98 R C -0.967 175.050 176.300 -0.470 0.000 1.056 98 R CA -0.854 55.042 56.100 -0.340 0.000 1.117 98 R CB 0.195 30.217 30.300 -0.464 0.000 1.085 98 R HN 0.361 nan 8.270 nan 0.000 0.530 99 I N 2.298 122.576 120.570 -0.486 0.000 2.439 99 I HA 0.267 4.437 4.170 0.000 0.000 0.285 99 I C -0.682 175.191 176.117 -0.406 0.000 1.021 99 I CA -0.362 60.711 61.300 -0.378 0.000 1.091 99 I CB 0.957 38.850 38.000 -0.179 0.000 1.242 99 I HN 0.345 nan 8.210 nan 0.000 0.439 100 F N 3.989 123.913 119.950 -0.044 0.000 2.371 100 F HA 0.759 5.286 4.527 -0.000 0.000 0.329 100 F C 1.205 176.973 175.800 -0.054 0.000 1.107 100 F CA -0.562 57.414 58.000 -0.040 0.000 1.137 100 F CB 0.672 39.651 39.000 -0.034 0.000 1.214 100 F HN 0.672 nan 8.300 nan 0.000 0.536 101 G N 1.710 110.595 108.800 0.142 0.000 2.731 101 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 101 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 101 G C -3.078 171.822 174.900 -0.000 0.000 1.395 101 G CA -1.435 43.696 45.100 0.051 0.000 0.870 101 G HN 0.567 nan 8.290 nan 0.000 0.591 102 P HA 0.443 nan 4.420 nan 0.000 0.271 102 P C 0.835 178.104 177.300 -0.052 0.000 1.216 102 P CA 0.345 63.462 63.100 0.029 0.000 0.776 102 P CB 1.380 33.158 31.700 0.130 0.000 0.881 103 V N 0.836 120.742 119.914 -0.013 0.000 3.653 103 V HA 0.755 4.875 4.120 0.000 0.000 0.281 103 V C -0.006 176.136 176.094 0.080 0.000 1.132 103 V CA -0.411 61.863 62.300 -0.043 0.000 0.915 103 V CB 0.577 32.383 31.823 -0.029 0.000 1.241 103 V HN 0.651 nan 8.190 nan 0.000 0.441 104 T N -0.075 114.530 114.554 0.085 0.000 2.861 104 T HA 0.486 4.836 4.350 0.000 0.000 0.287 104 T C 0.662 175.423 174.700 0.103 0.000 1.003 104 T CA -0.555 61.639 62.100 0.155 0.000 0.977 104 T CB 1.722 70.711 68.868 0.202 0.000 0.996 104 T HN 0.965 nan 8.240 nan 0.000 0.448 105 R N 1.084 121.640 120.500 0.094 0.000 2.397 105 R HA -0.085 4.255 4.340 0.000 0.000 0.213 105 R C 0.250 176.594 176.300 0.073 0.000 1.102 105 R CA 1.046 57.189 56.100 0.071 0.000 1.040 105 R CB -0.699 29.634 30.300 0.056 0.000 0.844 105 R HN 0.616 nan 8.270 nan 0.000 0.478 106 E N 0.437 120.690 120.200 0.088 0.000 2.358 106 E HA 0.057 4.407 4.350 0.000 0.000 0.195 106 E C 1.010 177.680 176.600 0.116 0.000 1.010 106 E CA 0.323 56.778 56.400 0.092 0.000 0.856 106 E CB 0.075 29.834 29.700 0.099 0.000 0.795 106 E HN 0.131 nan 8.360 nan 0.000 0.504 107 L N 0.518 121.817 121.223 0.126 0.000 2.612 107 L HA 0.111 4.451 4.340 0.000 0.000 0.230 107 L C 1.587 178.553 176.870 0.159 0.000 1.140 107 L CA 0.599 55.553 54.840 0.191 0.000 0.896 107 L CB -0.852 41.293 42.059 0.144 0.000 1.065 107 L HN 0.160 nan 8.230 nan 0.000 0.447 108 R N 0.358 120.916 120.500 0.098 0.000 2.369 108 R HA -0.021 4.319 4.340 0.000 0.000 0.200 108 R C 0.660 176.988 176.300 0.047 0.000 1.046 108 R CA 0.276 56.416 56.100 0.066 0.000 1.057 108 R CB -0.596 29.732 30.300 0.046 0.000 0.888 108 R HN 0.345 nan 8.270 nan 0.000 0.474 109 S N 0.562 116.292 115.700 0.049 0.000 2.546 109 S HA 0.007 4.477 4.470 0.000 0.000 0.290 109 S C 0.218 174.790 174.600 -0.046 0.000 1.290 109 S CA -0.526 57.657 58.200 -0.028 0.000 1.069 109 S CB 1.253 64.385 63.200 -0.112 0.000 0.846 109 S HN 0.318 nan 8.310 nan 0.000 0.495 110 E N 1.323 121.488 120.200 -0.059 0.000 2.527 110 E HA -0.052 4.298 4.350 0.000 0.000 0.204 110 E C 1.219 177.771 176.600 -0.081 0.000 1.132 110 E CA 0.470 56.841 56.400 -0.048 0.000 0.905 110 E CB -0.021 29.655 29.700 -0.040 0.000 0.875 110 E HN 0.638 nan 8.360 nan 0.000 0.548 111 K N -1.287 119.011 120.400 -0.170 0.000 2.391 111 K HA 0.129 4.449 4.320 0.000 0.000 0.197 111 K C 0.847 177.354 176.600 -0.155 0.000 1.087 111 K CA 0.246 56.383 56.287 -0.251 0.000 1.012 111 K CB 0.314 32.533 32.500 -0.470 0.000 0.925 111 K HN 0.197 nan 8.250 nan 0.000 0.547 112 F N 0.922 120.871 119.950 -0.002 0.000 2.706 112 F HA 0.235 4.762 4.527 0.000 0.000 0.313 112 F C 1.854 177.649 175.800 -0.008 0.000 1.096 112 F CA -0.653 57.344 58.000 -0.005 0.000 1.219 112 F CB 0.200 39.198 39.000 -0.003 0.000 1.051 112 F HN -0.287 nan 8.300 nan 0.000 0.568 113 M N 0.833 120.523 119.600 0.150 0.000 2.240 113 M HA -0.385 4.095 4.480 0.000 0.000 0.250 113 M C 2.285 178.626 176.300 0.068 0.000 1.075 113 M CA 2.020 57.370 55.300 0.083 0.000 1.072 113 M CB -1.116 31.510 32.600 0.044 0.000 1.305 113 M HN 0.089 nan 8.290 nan 0.000 0.414 114 K N 0.325 120.765 120.400 0.067 0.000 2.144 114 K HA -0.173 4.147 4.320 0.000 0.000 0.209 114 K C 1.668 178.277 176.600 0.015 0.000 1.047 114 K CA 1.722 58.030 56.287 0.036 0.000 0.927 114 K CB -0.515 32.008 32.500 0.039 0.000 0.716 114 K HN 0.515 nan 8.250 nan 0.000 0.454 115 I N 0.011 120.595 120.570 0.023 0.000 2.296 115 I HA -0.130 4.040 4.170 0.000 0.000 0.242 115 I C 1.618 177.724 176.117 -0.017 0.000 1.087 115 I CA 1.054 62.341 61.300 -0.022 0.000 1.393 115 I CB -0.139 37.823 38.000 -0.063 0.000 1.093 115 I HN 0.233 nan 8.210 nan 0.000 0.421 116 I N 0.415 120.994 120.570 0.014 0.000 2.657 116 I HA -0.187 3.983 4.170 0.000 0.000 0.261 116 I C 2.088 178.209 176.117 0.006 0.000 1.212 116 I CA 1.432 62.741 61.300 0.015 0.000 1.453 116 I CB -1.528 36.498 38.000 0.043 0.000 1.092 116 I HN 0.271 nan 8.210 nan 0.000 0.452 117 S N 0.005 115.707 115.700 0.003 0.000 2.803 117 S HA 0.340 4.810 4.470 0.000 0.000 0.228 117 S C 0.230 174.818 174.600 -0.020 0.000 0.953 117 S CA -0.374 57.824 58.200 -0.004 0.000 0.983 117 S CB -0.923 62.277 63.200 -0.000 0.000 0.784 117 S HN 0.306 nan 8.310 nan 0.000 0.498 118 L N 1.004 122.209 121.223 -0.030 0.000 2.341 118 L HA 0.686 5.026 4.340 0.000 0.000 0.278 118 L C 1.259 178.105 176.870 -0.041 0.000 1.005 118 L CA 0.015 54.825 54.840 -0.050 0.000 0.818 118 L CB 1.131 43.139 42.059 -0.085 0.000 1.259 118 L HN 0.155 nan 8.230 nan 0.000 0.418 119 A N 3.840 126.637 122.820 -0.039 0.000 1.762 119 A HA -0.312 4.008 4.320 0.000 0.000 0.285 119 A C -0.385 177.192 177.584 -0.010 0.000 2.926 119 A CA 2.535 54.558 52.037 -0.024 0.000 0.873 119 A CB -2.702 16.281 19.000 -0.029 0.000 0.820 119 A HN 0.804 nan 8.150 nan 0.000 0.524 120 P HA -0.178 nan 4.420 nan 0.000 0.242 120 P C 0.745 178.059 177.300 0.023 0.000 0.919 120 P CA 1.765 64.869 63.100 0.008 0.000 1.082 120 P CB -0.043 31.656 31.700 -0.003 0.000 0.714 121 E N -2.857 117.364 120.200 0.035 0.000 2.391 121 E HA 0.392 4.742 4.350 0.000 0.000 0.256 121 E C -0.601 176.032 176.600 0.055 0.000 0.975 121 E CA -0.988 55.441 56.400 0.048 0.000 0.881 121 E CB 1.269 31.010 29.700 0.068 0.000 1.728 121 E HN -0.001 nan 8.360 nan 0.000 0.446 122 V N 0.000 119.951 119.914 0.062 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.339 62.300 0.064 0.000 1.235 122 V CB 0.000 31.876 31.823 0.089 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556