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 2py2_1_E DATA FIRST_RESID 4 DATA SEQUENCE cPTDWKMFNG RcFLFNPLQL HWADAQEScM KEGANLASIH SLEESTFVKE DATA SEQUENCE LTSADLIPSW IGGTDcQVST RWFWMDSTSM DYADWcAAQP DTTLTEccIQ DATA SEQUENCE MNVGIGKcWN DTPcTHLHSS IcAKPLK 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.111 174.090 0.035 0.000 1.270 4 c CA 0.000 56.350 56.329 0.035 0.000 1.963 4 c CB 0.000 42.599 42.510 0.148 0.000 2.134 5 P HA 0.203 nan 4.420 nan 0.000 0.269 5 P C 0.803 178.217 177.300 0.190 0.000 1.209 5 P CA 0.524 63.613 63.100 -0.019 0.000 0.776 5 P CB 0.366 31.916 31.700 -0.250 0.000 0.876 6 T N 1.144 115.793 114.554 0.158 0.000 2.202 6 T HA -0.263 4.087 4.350 -0.000 0.000 0.191 6 T C 0.831 175.663 174.700 0.219 0.000 1.646 6 T CA 2.315 64.518 62.100 0.172 0.000 0.997 6 T CB -1.009 67.945 68.868 0.143 0.000 0.802 6 T HN 0.600 nan 8.240 nan 0.000 0.437 7 D N -0.073 120.499 120.400 0.286 0.000 2.395 7 D HA 0.170 4.809 4.640 -0.000 0.000 0.226 7 D C -0.407 175.970 176.300 0.128 0.000 1.146 7 D CA 0.018 54.118 54.000 0.167 0.000 0.830 7 D CB 0.004 40.837 40.800 0.056 0.000 0.958 7 D HN 0.438 nan 8.370 nan 0.000 0.501 8 W N 1.137 122.490 121.300 0.088 0.000 2.516 8 W HA 0.354 5.014 4.660 -0.000 0.000 0.343 8 W C 0.802 177.424 176.519 0.171 0.000 1.094 8 W CA -0.697 56.724 57.345 0.126 0.000 1.250 8 W CB 1.159 30.678 29.460 0.097 0.000 1.308 8 W HN -0.499 nan 8.180 nan 0.000 0.588 9 K N 3.128 123.805 120.400 0.462 0.000 2.182 9 K HA 0.416 4.736 4.320 -0.000 0.000 0.262 9 K C -0.658 176.310 176.600 0.613 0.000 0.957 9 K CA -0.856 55.719 56.287 0.481 0.000 0.842 9 K CB 1.675 34.452 32.500 0.460 0.000 1.099 9 K HN 0.632 nan 8.250 nan 0.000 0.438 10 M N 4.109 123.965 119.600 0.427 0.000 2.233 10 M HA 0.335 4.815 4.480 -0.000 0.000 0.355 10 M C -1.469 174.909 176.300 0.131 0.000 1.191 10 M CA -0.418 55.060 55.300 0.296 0.000 1.101 10 M CB 0.425 33.113 32.600 0.147 0.000 1.592 10 M HN 0.539 nan 8.290 nan 0.000 0.461 11 F N 5.320 125.234 119.950 -0.059 0.000 2.831 11 F HA 0.337 4.864 4.527 -0.000 0.000 0.346 11 F C -0.440 175.315 175.800 -0.075 0.000 1.224 11 F CA -0.437 57.350 58.000 -0.354 0.000 1.048 11 F CB 0.739 39.137 39.000 -1.003 0.000 1.339 11 F HN 0.869 nan 8.300 nan 0.000 0.514 12 N N 4.636 123.035 118.700 -0.502 0.000 2.666 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.274 12 N C 0.955 176.415 175.510 -0.083 0.000 1.043 12 N CA 0.869 53.731 53.050 -0.314 0.000 0.782 12 N CB -0.610 37.630 38.487 -0.413 0.000 0.912 12 N HN 1.258 nan 8.380 nan 0.000 0.556 13 G N -0.549 108.217 108.800 -0.056 0.000 2.176 13 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 13 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 13 G C 0.119 175.012 174.900 -0.012 0.000 0.979 13 G CA 0.684 45.767 45.100 -0.029 0.000 0.641 13 G HN 0.572 nan 8.290 nan 0.000 0.530 14 R N -1.173 119.349 120.500 0.037 0.000 2.795 14 R HA 0.686 5.026 4.340 -0.000 0.000 0.275 14 R C -0.704 175.607 176.300 0.017 0.000 0.981 14 R CA -0.371 55.699 56.100 -0.050 0.000 0.917 14 R CB 1.816 32.017 30.300 -0.163 0.000 1.202 14 R HN 0.209 nan 8.270 nan 0.000 0.469 15 c N 1.792 120.346 118.600 -0.077 0.000 2.382 15 c HA 0.643 5.213 4.570 -0.000 0.000 0.327 15 c C -0.822 173.408 174.090 0.232 0.000 1.250 15 c CA -0.778 55.676 56.329 0.208 0.000 1.707 15 c CB -0.071 42.534 42.510 0.157 0.000 2.272 15 c HN 0.611 nan 8.230 nan 0.000 0.506 16 F N 2.289 122.561 119.950 0.538 0.000 2.561 16 F HA 0.795 5.322 4.527 -0.000 0.000 0.321 16 F C -0.175 175.674 175.800 0.082 0.000 1.065 16 F CA -0.945 57.281 58.000 0.377 0.000 0.934 16 F CB 1.413 40.620 39.000 0.345 0.000 1.215 16 F HN 0.307 nan 8.300 nan 0.000 0.471 17 L N 2.787 123.964 121.223 -0.076 0.000 2.493 17 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 17 L C -1.857 174.905 176.870 -0.181 0.000 0.954 17 L CA -0.582 53.985 54.840 -0.454 0.000 0.844 17 L CB 1.573 42.759 42.059 -1.455 0.000 1.302 17 L HN 0.484 nan 8.230 nan 0.000 0.405 18 F N 4.818 124.629 119.950 -0.233 0.000 2.411 18 F HA 0.423 4.950 4.527 -0.000 0.000 0.350 18 F C 0.084 175.789 175.800 -0.159 0.000 1.114 18 F CA -0.122 57.786 58.000 -0.154 0.000 1.135 18 F CB 0.674 39.594 39.000 -0.133 0.000 1.120 18 F HN 0.684 nan 8.300 nan 0.000 0.495 19 N N 8.349 126.597 118.700 -0.753 0.000 2.546 19 N HA 0.301 5.041 4.740 -0.000 0.000 0.238 19 N C -1.996 172.978 175.510 -0.894 0.000 0.984 19 N CA -2.046 50.639 53.050 -0.608 0.000 0.935 19 N CB 1.366 39.645 38.487 -0.347 0.000 1.122 19 N HN 0.353 nan 8.380 nan 0.000 0.510 20 P HA -0.092 nan 4.420 nan 0.000 0.226 20 P C 0.543 177.699 177.300 -0.240 0.000 1.153 20 P CA 0.126 62.932 63.100 -0.491 0.000 0.777 20 P CB 0.366 32.004 31.700 -0.104 0.000 0.794 21 L N 1.584 122.685 121.223 -0.204 0.000 2.559 21 L HA -0.062 4.278 4.340 -0.000 0.000 0.282 21 L C 0.730 177.551 176.870 -0.083 0.000 1.232 21 L CA 0.996 55.766 54.840 -0.116 0.000 0.885 21 L CB -0.248 41.747 42.059 -0.105 0.000 1.131 21 L HN -0.020 nan 8.230 nan 0.000 0.498 22 Q N 6.513 126.285 119.800 -0.048 0.000 2.389 22 Q HA 0.424 4.764 4.340 -0.000 0.000 0.244 22 Q C -0.996 175.004 176.000 0.001 0.000 1.056 22 Q CA 0.125 55.917 55.803 -0.018 0.000 0.908 22 Q CB 0.779 29.497 28.738 -0.034 0.000 1.273 22 Q HN 0.526 nan 8.270 nan 0.000 0.471 23 L N 2.003 123.272 121.223 0.076 0.000 2.350 23 L HA 0.427 4.767 4.340 -0.000 0.000 0.260 23 L C 0.047 177.092 176.870 0.293 0.000 1.015 23 L CA -1.452 53.423 54.840 0.058 0.000 0.821 23 L CB 1.500 43.553 42.059 -0.010 0.000 1.370 23 L HN 0.608 nan 8.230 nan 0.000 0.416 24 H N -2.070 117.143 119.070 0.238 0.000 2.581 24 H HA 0.027 4.583 4.556 -0.000 0.000 0.369 24 H C 0.482 175.857 175.328 0.079 0.000 1.351 24 H CA -0.785 55.459 56.048 0.326 0.000 1.434 24 H CB 0.250 30.145 29.762 0.221 0.000 1.558 24 H HN 0.717 nan 8.280 nan 0.000 0.608 25 W N 1.026 122.152 121.300 -0.289 0.000 2.318 25 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 25 W C 2.380 178.753 176.519 -0.243 0.000 1.221 25 W CA 3.136 59.989 57.345 -0.820 0.000 1.266 25 W CB -0.547 28.231 29.460 -1.137 0.000 1.150 25 W HN 0.779 nan 8.180 nan 0.000 0.496 26 A N -0.304 122.677 122.820 0.268 0.000 1.902 26 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 26 A C 1.718 179.348 177.584 0.076 0.000 1.181 26 A CA 2.083 54.233 52.037 0.188 0.000 0.623 26 A CB -0.988 18.131 19.000 0.198 0.000 0.818 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 D N -0.143 120.378 120.400 0.201 0.000 2.178 27 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 27 D C 2.195 178.432 176.300 -0.105 0.000 0.974 27 D CA 1.268 55.247 54.000 -0.034 0.000 0.841 27 D CB -0.263 40.385 40.800 -0.254 0.000 0.953 27 D HN 0.414 nan 8.370 nan 0.000 0.478 28 A N 0.679 123.410 122.820 -0.149 0.000 1.898 28 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 28 A C 2.153 179.566 177.584 -0.285 0.000 1.181 28 A CA 1.759 53.682 52.037 -0.190 0.000 0.620 28 A CB -0.549 18.347 19.000 -0.173 0.000 0.819 28 A HN 0.152 nan 8.150 nan 0.000 0.442 29 Q N 0.287 119.799 119.800 -0.480 0.000 2.079 29 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 29 Q C 1.784 177.661 176.000 -0.206 0.000 0.974 29 Q CA 2.267 57.798 55.803 -0.453 0.000 0.840 29 Q CB -0.439 27.858 28.738 -0.735 0.000 0.898 29 Q HN 0.729 nan 8.270 nan 0.000 0.430 30 E N -0.482 119.629 120.200 -0.147 0.000 2.110 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 30 E C 1.967 178.534 176.600 -0.055 0.000 0.988 30 E CA 1.098 57.458 56.400 -0.068 0.000 0.804 30 E CB -0.181 29.498 29.700 -0.034 0.000 0.745 30 E HN 0.347 nan 8.360 nan 0.000 0.458 31 S N -0.028 115.629 115.700 -0.073 0.000 2.368 31 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 31 S C 2.156 176.743 174.600 -0.022 0.000 1.030 31 S CA 1.089 59.259 58.200 -0.050 0.000 0.999 31 S CB -0.265 62.892 63.200 -0.072 0.000 0.844 31 S HN 0.396 nan 8.310 nan 0.000 0.459 32 c N 1.406 119.984 118.600 -0.037 0.000 2.429 32 c HA 0.024 4.594 4.570 -0.000 0.000 0.277 32 c C 2.640 176.759 174.090 0.049 0.000 1.262 32 c CA 0.852 57.198 56.329 0.027 0.000 1.733 32 c CB -1.383 41.127 42.510 0.001 0.000 2.010 32 c HN 0.624 nan 8.230 nan 0.000 0.483 33 M N 0.500 120.102 119.600 0.003 0.000 2.279 33 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 33 M C 2.096 178.404 176.300 0.014 0.000 1.062 33 M CA 1.523 56.826 55.300 0.006 0.000 1.099 33 M CB -0.473 32.122 32.600 -0.009 0.000 1.394 33 M HN 0.395 nan 8.290 nan 0.000 0.426 34 K N 0.086 120.497 120.400 0.019 0.000 2.209 34 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 34 K C 0.908 177.533 176.600 0.041 0.000 1.048 34 K CA 0.728 57.029 56.287 0.023 0.000 0.940 34 K CB 0.014 32.527 32.500 0.021 0.000 0.729 34 K HN 0.254 nan 8.250 nan 0.000 0.451 35 E N -0.249 119.998 120.200 0.078 0.000 2.496 35 E HA 0.086 4.436 4.350 -0.000 0.000 0.200 35 E C 0.473 177.074 176.600 0.002 0.000 1.016 35 E CA -0.005 56.455 56.400 0.100 0.000 0.962 35 E CB 0.772 30.664 29.700 0.320 0.000 1.071 35 E HN 0.414 nan 8.360 nan 0.000 0.457 36 G N 1.074 109.866 108.800 -0.012 0.000 2.179 36 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 36 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 36 G C 0.437 175.303 174.900 -0.056 0.000 1.010 36 G CA 0.574 45.642 45.100 -0.052 0.000 0.736 36 G HN 0.540 nan 8.290 nan 0.000 0.513 37 A N -0.999 121.828 122.820 0.011 0.000 2.414 37 A HA 0.908 5.228 4.320 -0.000 0.000 0.278 37 A C -0.079 177.530 177.584 0.041 0.000 1.228 37 A CA -0.650 51.412 52.037 0.041 0.000 0.857 37 A CB 1.185 20.306 19.000 0.201 0.000 1.389 37 A HN 0.279 nan 8.150 nan 0.000 0.452 38 N N -0.801 117.925 118.700 0.044 0.000 2.405 38 N HA 0.438 5.178 4.740 -0.000 0.000 0.285 38 N C -1.207 174.318 175.510 0.024 0.000 1.262 38 N CA -0.519 52.547 53.050 0.027 0.000 0.773 38 N CB 1.530 40.050 38.487 0.055 0.000 1.490 38 N HN 0.553 nan 8.380 nan 0.000 0.486 39 L N 1.439 122.653 121.223 -0.016 0.000 2.490 39 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 39 L C 1.107 178.022 176.870 0.075 0.000 1.201 39 L CA -0.195 54.644 54.840 -0.003 0.000 0.869 39 L CB 0.313 42.321 42.059 -0.085 0.000 1.123 39 L HN 0.579 nan 8.230 nan 0.000 0.484 40 A N 3.073 125.938 122.820 0.076 0.000 2.483 40 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 40 A C 0.294 177.778 177.584 -0.167 0.000 1.070 40 A CA -0.094 51.965 52.037 0.036 0.000 0.770 40 A CB 0.187 19.304 19.000 0.195 0.000 1.008 40 A HN 0.749 nan 8.150 nan 0.000 0.497 41 S N 0.933 116.381 115.700 -0.422 0.000 2.549 41 S HA 0.789 5.259 4.470 -0.000 0.000 0.297 41 S C -0.526 173.495 174.600 -0.965 0.000 1.115 41 S CA -0.630 56.726 58.200 -1.408 0.000 1.059 41 S CB 1.016 63.414 63.200 -1.336 0.000 1.046 41 S HN 0.530 nan 8.310 nan 0.000 0.506 42 I N 2.294 122.184 120.570 -1.133 0.000 2.498 42 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 42 I C -0.004 175.875 176.117 -0.396 0.000 1.032 42 I CA -0.686 60.390 61.300 -0.373 0.000 1.073 42 I CB 1.857 39.953 38.000 0.162 0.000 1.251 42 I HN 0.823 nan 8.210 nan 0.000 0.426 43 H N 3.641 122.712 119.070 0.002 0.000 2.923 43 H HA 0.298 4.854 4.556 -0.000 0.000 0.268 43 H C -0.169 174.980 175.328 -0.299 0.000 1.148 43 H CA -0.040 56.027 56.048 0.032 0.000 1.146 43 H CB 0.942 30.739 29.762 0.058 0.000 1.607 43 H HN 0.665 nan 8.280 nan 0.000 0.566 44 S N -0.280 114.947 115.700 -0.788 0.000 2.611 44 S HA 0.078 4.548 4.470 -0.000 0.000 0.270 44 S C 0.313 174.310 174.600 -1.005 0.000 1.131 44 S CA -0.850 56.796 58.200 -0.923 0.000 0.826 44 S CB 1.365 64.408 63.200 -0.262 0.000 1.095 44 S HN 0.022 nan 8.310 nan 0.000 0.461 45 L N 1.214 122.093 121.223 -0.573 0.000 2.083 45 L HA 0.131 4.471 4.340 -0.000 0.000 0.209 45 L C 2.127 178.899 176.870 -0.164 0.000 1.083 45 L CA 2.211 56.924 54.840 -0.212 0.000 0.752 45 L CB -1.199 40.842 42.059 -0.029 0.000 0.899 45 L HN 0.842 nan 8.230 nan 0.000 0.433 46 E N 0.276 120.395 120.200 -0.135 0.000 2.051 46 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 46 E C 2.156 178.599 176.600 -0.262 0.000 0.991 46 E CA 1.756 58.121 56.400 -0.059 0.000 0.799 46 E CB -0.278 29.493 29.700 0.118 0.000 0.748 46 E HN 0.625 nan 8.360 nan 0.000 0.449 47 E N 0.038 120.023 120.200 -0.358 0.000 2.106 47 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 47 E C 2.080 178.452 176.600 -0.381 0.000 0.984 47 E CA 1.060 57.099 56.400 -0.601 0.000 0.806 47 E CB -0.130 29.380 29.700 -0.316 0.000 0.750 47 E HN 0.098 nan 8.360 nan 0.000 0.458 48 S N 0.131 115.696 115.700 -0.224 0.000 2.356 48 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 48 S C 2.096 176.633 174.600 -0.105 0.000 1.032 48 S CA 1.810 59.969 58.200 -0.067 0.000 1.005 48 S CB -0.317 62.920 63.200 0.063 0.000 0.867 48 S HN 0.210 nan 8.310 nan 0.000 0.449 49 T N 1.442 115.927 114.554 -0.116 0.000 2.746 49 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 49 T C 1.349 175.965 174.700 -0.140 0.000 1.039 49 T CA 1.518 63.560 62.100 -0.097 0.000 1.142 49 T CB -0.543 68.292 68.868 -0.055 0.000 0.866 49 T HN 0.546 nan 8.240 nan 0.000 0.444 50 F N 2.001 121.726 119.950 -0.375 0.000 2.102 50 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 50 F C 2.224 177.783 175.800 -0.402 0.000 1.105 50 F CA 0.805 58.542 58.000 -0.438 0.000 1.239 50 F CB -0.719 37.763 39.000 -0.864 0.000 0.991 50 F HN -0.094 nan 8.300 nan 0.000 0.474 51 V N 0.910 120.499 119.914 -0.542 0.000 2.392 51 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 51 V C 2.389 178.248 176.094 -0.392 0.000 1.059 51 V CA 2.267 64.251 62.300 -0.526 0.000 1.051 51 V CB -0.771 30.882 31.823 -0.284 0.000 0.658 51 V HN 0.308 nan 8.190 nan 0.000 0.455 52 K N -0.207 120.027 120.400 -0.277 0.000 2.147 52 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 52 K C 2.011 178.441 176.600 -0.283 0.000 1.049 52 K CA 1.459 57.614 56.287 -0.221 0.000 0.936 52 K CB -0.182 32.236 32.500 -0.137 0.000 0.722 52 K HN 0.580 nan 8.250 nan 0.000 0.446 53 E N 0.505 120.500 120.200 -0.343 0.000 2.333 53 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 53 E C 1.408 177.787 176.600 -0.369 0.000 1.007 53 E CA 0.645 56.850 56.400 -0.325 0.000 0.845 53 E CB 0.041 29.546 29.700 -0.324 0.000 0.766 53 E HN 0.313 nan 8.360 nan 0.000 0.507 54 L N 0.144 121.097 121.223 -0.450 0.000 2.567 54 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 54 L C 1.903 178.392 176.870 -0.636 0.000 1.119 54 L CA 0.585 55.172 54.840 -0.423 0.000 0.871 54 L CB 0.001 41.854 42.059 -0.345 0.000 1.036 54 L HN 0.103 nan 8.230 nan 0.000 0.459 55 T N -2.927 111.240 114.554 -0.645 0.000 3.244 55 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 55 T C 0.623 174.950 174.700 -0.622 0.000 1.024 55 T CA 0.248 61.795 62.100 -0.921 0.000 0.920 55 T CB -0.354 68.207 68.868 -0.511 0.000 1.042 55 T HN 0.433 nan 8.240 nan 0.000 0.572 56 S N -0.204 115.219 115.700 -0.461 0.000 3.914 56 S HA -0.119 4.351 4.470 -0.000 0.000 0.674 56 S C 1.258 175.744 174.600 -0.191 0.000 1.528 56 S CA -0.047 57.990 58.200 -0.272 0.000 1.636 56 S CB -1.298 61.766 63.200 -0.228 0.000 0.356 56 S HN 1.543 nan 8.310 nan 0.000 1.280 57 A N 0.784 123.527 122.820 -0.130 0.000 2.019 57 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 57 A C 1.712 179.245 177.584 -0.085 0.000 1.164 57 A CA 1.815 53.795 52.037 -0.095 0.000 0.644 57 A CB -0.867 18.092 19.000 -0.069 0.000 0.805 57 A HN 0.842 nan 8.150 nan 0.000 0.449 58 D N -0.428 119.921 120.400 -0.085 0.000 2.363 58 D HA 0.105 4.745 4.640 -0.000 0.000 0.226 58 D C 0.141 176.398 176.300 -0.072 0.000 1.020 58 D CA 0.198 54.160 54.000 -0.064 0.000 0.892 58 D CB -0.203 40.570 40.800 -0.046 0.000 0.900 58 D HN 0.432 nan 8.370 nan 0.000 0.531 59 L N 1.197 122.354 121.223 -0.110 0.000 3.826 59 L HA -0.226 4.114 4.340 -0.000 0.000 0.566 59 L C 0.035 176.858 176.870 -0.079 0.000 1.217 59 L CA -0.107 54.666 54.840 -0.112 0.000 0.823 59 L CB -1.607 40.407 42.059 -0.077 0.000 1.381 59 L HN 0.127 nan 8.230 nan 0.000 0.825 60 I N 2.029 122.545 120.570 -0.090 0.000 2.668 60 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 60 I C -1.449 174.681 176.117 0.022 0.000 1.168 60 I CA -1.304 59.996 61.300 0.000 0.000 1.424 60 I CB 0.182 38.237 38.000 0.091 0.000 1.377 60 I HN 0.073 nan 8.210 nan 0.000 0.560 61 P HA 0.054 nan 4.420 nan 0.000 0.264 61 P C -1.039 176.192 177.300 -0.116 0.000 1.193 61 P CA 0.326 63.357 63.100 -0.114 0.000 0.763 61 P CB 0.626 32.209 31.700 -0.195 0.000 0.810 62 S N 1.706 117.324 115.700 -0.137 0.000 2.546 62 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 62 S C -1.212 173.370 174.600 -0.029 0.000 1.121 62 S CA -0.622 57.552 58.200 -0.043 0.000 0.887 62 S CB 0.746 64.041 63.200 0.158 0.000 1.094 62 S HN 0.347 nan 8.310 nan 0.000 0.474 63 W N 1.891 123.235 121.300 0.073 0.000 2.190 63 W HA 0.551 5.211 4.660 -0.000 0.000 0.330 63 W C 0.173 176.736 176.519 0.073 0.000 1.299 63 W CA -0.355 57.062 57.345 0.119 0.000 1.215 63 W CB 0.418 29.963 29.460 0.143 0.000 1.147 63 W HN 0.370 nan 8.180 nan 0.000 0.563 64 I N 1.125 121.961 120.570 0.445 0.000 3.108 64 I HA 0.329 4.499 4.170 -0.000 0.000 0.312 64 I C 1.172 177.585 176.117 0.493 0.000 1.095 64 I CA -0.997 60.476 61.300 0.289 0.000 1.000 64 I CB 2.038 40.085 38.000 0.078 0.000 1.229 64 I HN 0.588 nan 8.210 nan 0.000 0.454 65 G N 1.904 110.997 108.800 0.487 0.000 3.295 65 G HA2 0.311 4.271 3.960 -0.000 0.000 0.231 65 G HA3 0.311 4.271 3.960 -0.000 0.000 0.231 65 G C 0.235 175.652 174.900 0.861 0.000 1.277 65 G CA 0.013 45.513 45.100 0.668 0.000 1.013 65 G HN 0.720 nan 8.290 nan 0.000 0.509 66 G N -0.621 108.548 108.800 0.614 0.000 2.420 66 G HA2 0.654 4.614 3.960 -0.000 0.000 0.331 66 G HA3 0.654 4.614 3.960 -0.000 0.000 0.331 66 G C -0.574 174.408 174.900 0.135 0.000 1.168 66 G CA 0.011 45.185 45.100 0.123 0.000 0.936 66 G HN 0.644 nan 8.290 nan 0.000 0.479 67 T N -1.460 113.172 114.554 0.130 0.000 2.786 67 T HA 0.499 4.849 4.350 -0.000 0.000 0.316 67 T C -1.418 173.182 174.700 -0.167 0.000 1.503 67 T CA -0.499 61.597 62.100 -0.006 0.000 1.019 67 T CB 2.319 70.955 68.868 -0.386 0.000 1.415 67 T HN 0.565 nan 8.240 nan 0.000 0.496 68 D N 0.301 120.338 120.400 -0.606 0.000 2.895 68 D HA 0.201 4.841 4.640 -0.000 0.000 0.350 68 D C 0.983 176.998 176.300 -0.476 0.000 1.389 68 D CA -0.368 53.147 54.000 -0.809 0.000 0.812 68 D CB -0.760 38.949 40.800 -1.820 0.000 1.164 68 D HN 0.509 nan 8.370 nan 0.000 0.455 69 c N 0.134 118.540 118.600 -0.324 0.000 2.472 69 c HA 0.008 4.577 4.570 -0.000 0.000 0.278 69 c C 2.210 176.187 174.090 -0.188 0.000 1.447 69 c CA 0.510 56.685 56.329 -0.257 0.000 1.773 69 c CB -0.723 41.622 42.510 -0.275 0.000 1.793 69 c HN 0.388 nan 8.230 nan 0.000 0.544 70 Q N 0.102 119.810 119.800 -0.153 0.000 2.084 70 Q HA 0.148 4.488 4.340 -0.000 0.000 0.194 70 Q C 0.431 176.371 176.000 -0.101 0.000 0.969 70 Q CA 1.028 56.764 55.803 -0.112 0.000 0.829 70 Q CB 0.067 28.747 28.738 -0.096 0.000 0.904 70 Q HN 0.389 nan 8.270 nan 0.000 0.464 71 V N 0.637 120.494 119.914 -0.095 0.000 2.482 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 71 V C -0.557 175.427 176.094 -0.182 0.000 1.026 71 V CA -0.958 61.282 62.300 -0.100 0.000 0.856 71 V CB 1.678 33.476 31.823 -0.042 0.000 1.001 71 V HN 0.194 nan 8.190 nan 0.000 0.424 72 S N 4.359 119.946 115.700 -0.188 0.000 2.642 72 S HA 0.098 4.567 4.470 -0.000 0.000 0.308 72 S C 1.327 175.777 174.600 -0.250 0.000 1.255 72 S CA 1.430 59.487 58.200 -0.239 0.000 1.057 72 S CB -0.089 63.019 63.200 -0.154 0.000 0.785 72 S HN 2.213 nan 8.310 nan 0.000 0.500 73 T N 1.405 115.733 114.554 -0.376 0.000 6.412 73 T HA -0.188 4.161 4.350 -0.000 0.000 0.279 73 T C -0.146 174.345 174.700 -0.348 0.000 2.177 73 T CA 0.984 62.925 62.100 -0.265 0.000 3.599 73 T CB -1.434 67.392 68.868 -0.069 0.000 1.259 73 T HN 0.727 nan 8.240 nan 0.000 1.146 74 R N 1.058 121.277 120.500 -0.468 0.000 2.280 74 R HA 0.520 4.860 4.340 -0.000 0.000 0.326 74 R C -0.560 175.339 176.300 -0.668 0.000 1.080 74 R CA -0.940 54.919 56.100 -0.401 0.000 1.002 74 R CB -0.283 29.927 30.300 -0.151 0.000 1.136 74 R HN 0.535 nan 8.270 nan 0.000 0.509 75 W N 3.266 124.308 121.300 -0.430 0.000 2.315 75 W HA 0.421 5.081 4.660 -0.000 0.000 0.316 75 W C -0.061 175.999 176.519 -0.766 0.000 1.211 75 W CA -0.184 56.909 57.345 -0.420 0.000 1.201 75 W CB 0.633 29.944 29.460 -0.249 0.000 1.184 75 W HN 0.316 nan 8.180 nan 0.000 0.544 76 F N 0.975 120.939 119.950 0.025 0.000 2.588 76 F HA 0.447 4.974 4.527 -0.000 0.000 0.310 76 F C -0.665 175.145 175.800 0.017 0.000 1.082 76 F CA -1.509 56.502 58.000 0.017 0.000 0.929 76 F CB 1.077 40.105 39.000 0.047 0.000 1.254 76 F HN 0.222 nan 8.300 nan 0.000 0.455 77 W N 3.498 125.036 121.300 0.397 0.000 2.449 77 W HA 0.386 5.046 4.660 -0.000 0.000 0.331 77 W C 1.001 177.694 176.519 0.290 0.000 1.119 77 W CA -0.922 56.609 57.345 0.310 0.000 1.240 77 W CB 1.026 30.651 29.460 0.275 0.000 1.251 77 W HN 0.349 nan 8.180 nan 0.000 0.576 78 M N 1.703 121.639 119.600 0.560 0.000 2.557 78 M HA -0.106 4.374 4.480 -0.000 0.000 0.259 78 M C 1.032 177.496 176.300 0.272 0.000 1.086 78 M CA 1.197 56.721 55.300 0.373 0.000 1.096 78 M CB -1.082 31.728 32.600 0.350 0.000 1.424 78 M HN 0.463 nan 8.290 nan 0.000 0.488 79 D N -0.796 119.777 120.400 0.287 0.000 2.358 79 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 79 D C 0.557 176.977 176.300 0.199 0.000 1.123 79 D CA 0.703 54.814 54.000 0.185 0.000 0.833 79 D CB -0.495 40.376 40.800 0.118 0.000 0.946 79 D HN 0.315 nan 8.370 nan 0.000 0.505 80 S N -1.986 113.876 115.700 0.270 0.000 3.445 80 S HA -0.251 4.219 4.470 -0.000 0.000 0.319 80 S C 0.476 175.238 174.600 0.271 0.000 1.209 80 S CA 1.039 59.394 58.200 0.258 0.000 0.934 80 S CB -3.259 60.039 63.200 0.164 0.000 0.999 80 S HN 0.735 nan 8.310 nan 0.000 0.582 81 T N -1.104 113.657 114.554 0.345 0.000 2.902 81 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 81 T C 0.132 175.137 174.700 0.509 0.000 0.992 81 T CA -0.081 62.206 62.100 0.311 0.000 1.015 81 T CB 1.633 70.637 68.868 0.227 0.000 1.044 81 T HN 0.814 nan 8.240 nan 0.000 0.520 82 S N 0.956 116.894 115.700 0.397 0.000 2.580 82 S HA 0.286 4.756 4.470 -0.000 0.000 0.274 82 S C 0.320 175.304 174.600 0.640 0.000 1.329 82 S CA -0.801 57.650 58.200 0.420 0.000 1.036 82 S CB -0.260 63.091 63.200 0.252 0.000 0.919 82 S HN 0.660 nan 8.310 nan 0.000 0.515 83 M N 4.286 124.147 119.600 0.435 0.000 2.775 83 M HA 0.164 4.644 4.480 -0.000 0.000 0.313 83 M C -0.234 176.265 176.300 0.331 0.000 1.429 83 M CA -0.173 55.348 55.300 0.368 0.000 1.494 83 M CB -0.371 32.268 32.600 0.065 0.000 1.274 83 M HN 0.729 nan 8.290 nan 0.000 0.491 84 D N 1.286 121.958 120.400 0.454 0.000 2.469 84 D HA 0.068 4.707 4.640 -0.000 0.000 0.215 84 D C -0.357 176.151 176.300 0.347 0.000 1.154 84 D CA -0.025 54.174 54.000 0.333 0.000 0.832 84 D CB 0.060 41.047 40.800 0.312 0.000 1.008 84 D HN 0.377 nan 8.370 nan 0.000 0.506 85 Y N 0.520 120.944 120.300 0.206 0.000 2.558 85 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 85 Y C -2.067 173.788 175.900 -0.075 0.000 1.125 85 Y CA -1.109 57.030 58.100 0.065 0.000 1.039 85 Y CB 1.576 40.095 38.460 0.099 0.000 1.331 85 Y HN 0.088 nan 8.280 nan 0.000 0.456 86 A N 3.374 125.417 122.820 -1.297 0.000 2.572 86 A HA 0.539 4.858 4.320 -0.000 0.000 0.295 86 A C -1.831 174.514 177.584 -2.065 0.000 1.072 86 A CA -0.448 50.559 52.037 -1.718 0.000 0.691 86 A CB 1.612 19.899 19.000 -1.188 0.000 1.291 86 A HN 0.680 nan 8.150 nan 0.000 0.404 87 D N 0.923 119.757 120.400 -2.609 0.000 2.963 87 D HA 0.298 4.937 4.640 -0.000 0.000 0.361 87 D C -1.010 174.631 176.300 -1.099 0.000 1.317 87 D CA -0.178 52.852 54.000 -1.616 0.000 0.832 87 D CB -0.166 39.805 40.800 -1.381 0.000 1.135 87 D HN 0.471 nan 8.370 nan 0.000 0.476 88 W N 0.927 121.849 121.300 -0.630 0.000 2.223 88 W HA 0.185 4.845 4.660 -0.000 0.000 0.334 88 W C 1.092 177.506 176.519 -0.175 0.000 1.334 88 W CA -0.916 56.267 57.345 -0.270 0.000 1.246 88 W CB 0.444 29.768 29.460 -0.227 0.000 1.184 88 W HN 0.065 nan 8.180 nan 0.000 0.563 89 c N 2.539 121.274 118.600 0.225 0.000 2.705 89 c HA 0.453 5.023 4.570 -0.000 0.000 0.365 89 c C 1.090 175.226 174.090 0.076 0.000 1.353 89 c CA -0.754 55.641 56.329 0.110 0.000 2.339 89 c CB -0.317 42.263 42.510 0.117 0.000 2.576 89 c HN 0.720 nan 8.230 nan 0.000 0.716 90 A N 1.449 124.290 122.820 0.034 0.000 2.511 90 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 90 A C 1.125 178.711 177.584 0.003 0.000 1.069 90 A CA 0.701 52.745 52.037 0.011 0.000 0.763 90 A CB -0.533 18.469 19.000 0.004 0.000 1.001 90 A HN 2.543 nan 8.150 nan 0.000 0.498 91 A N 1.058 123.864 122.820 -0.023 0.000 3.383 91 A HA -0.134 4.186 4.320 -0.000 0.000 0.264 91 A C 0.451 177.989 177.584 -0.076 0.000 1.154 91 A CA 1.423 53.435 52.037 -0.041 0.000 1.179 91 A CB -2.074 16.914 19.000 -0.020 0.000 1.133 91 A HN 0.909 nan 8.150 nan 0.000 0.933 92 Q N -0.200 119.545 119.800 -0.091 0.000 2.257 92 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 92 Q C -2.586 173.074 176.000 -0.567 0.000 0.997 92 Q CA -1.729 53.952 55.803 -0.204 0.000 0.873 92 Q CB 1.851 30.600 28.738 0.019 0.000 1.312 92 Q HN 0.551 nan 8.270 nan 0.000 0.450 93 P HA 0.218 nan 4.420 nan 0.000 0.282 93 P C -0.345 176.773 177.300 -0.304 0.000 1.259 93 P CA -0.302 62.340 63.100 -0.764 0.000 0.826 93 P CB 1.384 32.342 31.700 -1.237 0.000 1.064 94 D N 0.213 120.533 120.400 -0.133 0.000 2.234 94 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 94 D C 0.915 177.191 176.300 -0.040 0.000 0.962 94 D CA 2.254 56.214 54.000 -0.066 0.000 0.855 94 D CB -0.158 40.626 40.800 -0.026 0.000 0.951 94 D HN 0.669 nan 8.370 nan 0.000 0.500 95 T N -2.721 111.837 114.554 0.007 0.000 6.386 95 T HA -0.191 4.159 4.350 -0.000 0.000 0.278 95 T C 0.367 175.028 174.700 -0.066 0.000 2.163 95 T CA 1.196 63.294 62.100 -0.003 0.000 3.541 95 T CB -2.702 66.154 68.868 -0.020 0.000 1.383 95 T HN 0.089 nan 8.240 nan 0.000 1.186 96 T N 1.993 116.522 114.554 -0.042 0.000 2.916 96 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 96 T C 1.862 176.517 174.700 -0.075 0.000 1.025 96 T CA -0.207 61.862 62.100 -0.053 0.000 1.142 96 T CB 1.040 69.890 68.868 -0.031 0.000 0.947 96 T HN 0.348 nan 8.240 nan 0.000 0.544 97 L N 2.094 123.263 121.223 -0.090 0.000 2.265 97 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 97 L C 2.864 179.679 176.870 -0.091 0.000 1.117 97 L CA 1.175 55.948 54.840 -0.111 0.000 0.782 97 L CB -0.887 41.109 42.059 -0.104 0.000 0.914 97 L HN 0.892 nan 8.230 nan 0.000 0.441 98 T N -2.675 111.842 114.554 -0.062 0.000 3.118 98 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 98 T C 0.763 175.437 174.700 -0.044 0.000 1.139 98 T CA 0.404 62.476 62.100 -0.048 0.000 1.085 98 T CB -0.239 68.613 68.868 -0.027 0.000 0.934 98 T HN 0.611 nan 8.240 nan 0.000 0.518 99 E N 0.297 120.476 120.200 -0.035 0.000 3.626 99 E HA 0.304 4.654 4.350 -0.000 0.000 0.245 99 E C 0.481 177.096 176.600 0.026 0.000 1.236 99 E CA -0.692 55.707 56.400 -0.002 0.000 1.072 99 E CB -0.349 29.364 29.700 0.022 0.000 1.309 99 E HN 0.527 nan 8.360 nan 0.000 0.400 100 c N -1.200 117.374 118.600 -0.044 0.000 2.906 100 c HA 0.504 5.074 4.570 -0.000 0.000 0.274 100 c C 0.723 174.786 174.090 -0.044 0.000 1.257 100 c CA -0.530 55.754 56.329 -0.075 0.000 1.695 100 c CB -1.515 40.863 42.510 -0.220 0.000 1.958 100 c HN 0.552 nan 8.230 nan 0.000 0.619 101 c N 1.920 120.494 118.600 -0.044 0.000 2.365 101 c HA 0.583 5.153 4.570 -0.000 0.000 0.351 101 c C 0.395 174.681 174.090 0.327 0.000 1.240 101 c CA -0.557 55.691 56.329 -0.135 0.000 2.062 101 c CB 0.045 42.174 42.510 -0.635 0.000 2.387 101 c HN 0.531 nan 8.230 nan 0.000 0.537 102 I N 3.163 123.936 120.570 0.339 0.000 2.416 102 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 102 I C 0.261 176.615 176.117 0.395 0.000 1.051 102 I CA 0.382 61.869 61.300 0.312 0.000 1.375 102 I CB 0.473 38.452 38.000 -0.034 0.000 1.407 102 I HN 0.649 nan 8.210 nan 0.000 0.516 103 Q N 7.994 127.933 119.800 0.231 0.000 2.333 103 Q HA 0.595 4.935 4.340 -0.000 0.000 0.267 103 Q C -0.882 175.068 176.000 -0.083 0.000 1.012 103 Q CA -0.892 54.912 55.803 0.001 0.000 0.824 103 Q CB 2.103 30.666 28.738 -0.292 0.000 1.290 103 Q HN 0.737 nan 8.270 nan 0.000 0.449 104 M N 1.781 121.302 119.600 -0.131 0.000 2.753 104 M HA 0.499 4.979 4.480 -0.000 0.000 0.299 104 M C -0.374 175.927 176.300 0.002 0.000 1.219 104 M CA -0.214 55.062 55.300 -0.040 0.000 0.900 104 M CB 1.217 33.764 32.600 -0.088 0.000 1.628 104 M HN 0.871 nan 8.290 nan 0.000 0.502 105 N N -0.827 117.920 118.700 0.079 0.000 2.754 105 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 105 N C -1.333 174.178 175.510 0.002 0.000 1.093 105 N CA -0.009 53.056 53.050 0.026 0.000 0.699 105 N CB -0.834 37.644 38.487 -0.015 0.000 1.016 105 N HN 0.434 nan 8.380 nan 0.000 0.552 106 V N 0.397 120.331 119.914 0.033 0.000 2.539 106 V HA 0.743 4.863 4.120 -0.000 0.000 0.292 106 V C 1.278 177.394 176.094 0.036 0.000 1.045 106 V CA 0.430 62.741 62.300 0.020 0.000 0.945 106 V CB 1.167 33.014 31.823 0.040 0.000 0.993 106 V HN 0.559 nan 8.190 nan 0.000 0.464 107 G N 3.538 112.353 108.800 0.025 0.000 2.752 107 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 107 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 107 G C 0.612 175.522 174.900 0.017 0.000 1.367 107 G CA 0.184 45.299 45.100 0.026 0.000 0.879 107 G HN 1.453 nan 8.290 nan 0.000 0.563 108 I N -2.078 118.501 120.570 0.015 0.000 2.361 108 I HA 0.101 4.271 4.170 -0.000 0.000 0.251 108 I C 2.216 178.337 176.117 0.006 0.000 1.133 108 I CA 2.340 63.644 61.300 0.008 0.000 1.413 108 I CB -0.578 37.426 38.000 0.006 0.000 1.073 108 I HN 0.766 nan 8.210 nan 0.000 0.424 109 G N 0.427 109.233 108.800 0.011 0.000 2.880 109 G HA2 0.007 3.967 3.960 -0.000 0.000 0.209 109 G HA3 0.007 3.967 3.960 -0.000 0.000 0.209 109 G C 0.627 175.534 174.900 0.011 0.000 1.157 109 G CA -0.244 44.860 45.100 0.007 0.000 0.779 109 G HN 0.327 nan 8.290 nan 0.000 0.539 110 K N -0.317 120.095 120.400 0.020 0.000 3.257 110 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 110 K C 0.588 177.226 176.600 0.063 0.000 0.984 110 K CA 0.915 57.221 56.287 0.031 0.000 0.739 110 K CB -2.824 29.682 32.500 0.009 0.000 1.351 110 K HN 0.624 nan 8.250 nan 0.000 0.463 111 c N -2.543 116.110 118.600 0.087 0.000 2.768 111 c HA 0.745 5.315 4.570 -0.000 0.000 0.411 111 c C 0.505 174.781 174.090 0.311 0.000 1.793 111 c CA -1.337 55.062 56.329 0.118 0.000 1.747 111 c CB 0.530 43.059 42.510 0.031 0.000 2.128 111 c HN 0.401 nan 8.230 nan 0.000 0.472 112 W N 1.853 123.142 121.300 -0.018 0.000 2.376 112 W HA 0.603 5.263 4.660 -0.000 0.000 0.322 112 W C 0.177 176.838 176.519 0.236 0.000 1.160 112 W CA -0.412 56.938 57.345 0.009 0.000 1.218 112 W CB 0.051 29.328 29.460 -0.306 0.000 1.205 112 W HN 0.672 nan 8.180 nan 0.000 0.559 113 N N 2.259 121.236 118.700 0.461 0.000 2.336 113 N HA 0.085 4.825 4.740 -0.000 0.000 0.290 113 N C -1.550 174.190 175.510 0.384 0.000 1.058 113 N CA -0.420 52.855 53.050 0.374 0.000 0.865 113 N CB 1.791 40.398 38.487 0.199 0.000 1.581 113 N HN 0.420 nan 8.380 nan 0.000 0.480 114 D N 1.161 121.768 120.400 0.346 0.000 2.308 114 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 114 D C 0.150 176.592 176.300 0.236 0.000 1.127 114 D CA 0.004 54.215 54.000 0.352 0.000 0.876 114 D CB 1.317 42.365 40.800 0.412 0.000 1.176 114 D HN 0.437 nan 8.370 nan 0.000 0.446 115 T N -1.543 113.171 114.554 0.265 0.000 2.864 115 T HA 0.542 4.891 4.350 -0.000 0.000 0.299 115 T C -3.071 171.712 174.700 0.139 0.000 1.166 115 T CA -2.290 59.913 62.100 0.171 0.000 1.007 115 T CB 1.522 70.484 68.868 0.157 0.000 1.219 115 T HN -0.004 nan 8.240 nan 0.000 0.506 116 P HA 0.141 nan 4.420 nan 0.000 0.261 116 P C 0.714 178.050 177.300 0.060 0.000 1.183 116 P CA -0.188 62.820 63.100 -0.153 0.000 0.761 116 P CB -0.047 31.400 31.700 -0.422 0.000 0.785 117 c N 1.790 120.397 118.600 0.012 0.000 2.422 117 c HA -0.101 4.469 4.570 -0.000 0.000 0.286 117 c C 2.257 176.429 174.090 0.137 0.000 1.412 117 c CA 1.588 57.887 56.329 -0.050 0.000 1.786 117 c CB -1.795 40.562 42.510 -0.256 0.000 1.835 117 c HN 0.610 nan 8.230 nan 0.000 0.533 118 T N -2.766 111.891 114.554 0.171 0.000 3.118 118 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 118 T C 0.424 175.429 174.700 0.508 0.000 1.139 118 T CA 0.458 62.711 62.100 0.256 0.000 1.085 118 T CB -0.465 68.507 68.868 0.173 0.000 0.934 118 T HN 0.521 nan 8.240 nan 0.000 0.518 119 H N 1.428 120.765 119.070 0.444 0.000 2.815 119 H HA 0.332 4.888 4.556 -0.000 0.000 0.350 119 H C 0.269 175.801 175.328 0.340 0.000 1.080 119 H CA -1.343 54.900 56.048 0.324 0.000 1.433 119 H CB 0.186 30.128 29.762 0.300 0.000 1.432 119 H HN 0.107 nan 8.280 nan 0.000 0.592 120 L N 4.978 126.240 121.223 0.065 0.000 2.290 120 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 120 L C 0.436 177.059 176.870 -0.411 0.000 1.078 120 L CA 0.223 55.065 54.840 0.003 0.000 0.815 120 L CB -0.043 41.991 42.059 -0.043 0.000 1.162 120 L HN 0.618 nan 8.230 nan 0.000 0.435 121 H N 0.548 119.660 119.070 0.070 0.000 3.017 121 H HA 0.399 4.955 4.556 -0.000 0.000 0.346 121 H C -0.423 174.876 175.328 -0.049 0.000 1.286 121 H CA -0.568 55.380 56.048 -0.166 0.000 1.120 121 H CB 1.985 31.338 29.762 -0.681 0.000 1.860 121 H HN 0.458 nan 8.280 nan 0.000 0.542 122 S N 0.431 116.170 115.700 0.065 0.000 2.626 122 S HA 0.461 4.931 4.470 -0.000 0.000 0.257 122 S C 0.209 174.804 174.600 -0.009 0.000 1.288 122 S CA -0.346 57.807 58.200 -0.078 0.000 0.980 122 S CB 0.730 63.838 63.200 -0.154 0.000 0.975 122 S HN 0.688 nan 8.310 nan 0.000 0.577 123 S N -0.544 115.066 115.700 -0.149 0.000 2.596 123 S HA 0.640 5.110 4.470 -0.000 0.000 0.270 123 S C -1.505 173.077 174.600 -0.029 0.000 1.155 123 S CA -0.940 57.271 58.200 0.019 0.000 0.827 123 S CB 0.726 63.968 63.200 0.070 0.000 1.130 123 S HN 0.392 nan 8.310 nan 0.000 0.467 124 I N 1.217 121.835 120.570 0.080 0.000 2.378 124 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 124 I C -0.291 175.874 176.117 0.079 0.000 0.992 124 I CA -0.620 60.747 61.300 0.111 0.000 1.154 124 I CB 0.611 38.711 38.000 0.166 0.000 1.315 124 I HN 0.762 nan 8.210 nan 0.000 0.448 125 c N 4.869 123.494 118.600 0.042 0.000 2.397 125 c HA 0.956 5.526 4.570 -0.000 0.000 0.343 125 c C 0.479 174.660 174.090 0.152 0.000 1.188 125 c CA -0.235 56.130 56.329 0.060 0.000 1.992 125 c CB 1.410 43.921 42.510 0.001 0.000 2.358 125 c HN 0.938 nan 8.230 nan 0.000 0.518 126 A N 2.359 125.261 122.820 0.137 0.000 2.594 126 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 126 A C -1.366 176.198 177.584 -0.034 0.000 1.071 126 A CA -0.653 51.347 52.037 -0.061 0.000 0.685 126 A CB 1.357 20.074 19.000 -0.472 0.000 1.285 126 A HN 0.959 nan 8.150 nan 0.000 0.405 127 K N 0.791 121.105 120.400 -0.143 0.000 2.568 127 K HA 0.654 4.974 4.320 -0.000 0.000 0.273 127 K C -3.297 173.190 176.600 -0.188 0.000 0.951 127 K CA -1.726 54.463 56.287 -0.164 0.000 0.854 127 K CB 2.335 34.697 32.500 -0.231 0.000 1.424 127 K HN 0.396 nan 8.250 nan 0.000 0.427 128 P HA -0.019 nan 4.420 nan 0.000 0.269 128 P C -0.486 176.739 177.300 -0.124 0.000 1.215 128 P CA -0.559 62.474 63.100 -0.113 0.000 0.780 128 P CB 0.551 32.203 31.700 -0.080 0.000 0.898 129 L N 2.987 124.155 121.223 -0.091 0.000 2.426 129 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 129 L C 0.702 177.523 176.870 -0.081 0.000 1.169 129 L CA 0.361 55.151 54.840 -0.084 0.000 0.836 129 L CB -0.120 41.910 42.059 -0.049 0.000 1.112 129 L HN 0.239 nan 8.230 nan 0.000 0.465 130 K N 0.000 120.347 120.400 -0.088 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 130 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543