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 3l7q_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKIHTDKAPA AIGPYVQGKI VGNLLFASGQ VPLSPETGQV IGTTIEEQTQ DATA SEQUENCE QVLKNISAIL TEAGTDFDHV VKTTCFLSDI DDFVPFNEVY ATAFKSDFPA DATA SEQUENCE RSAVEVARLP KDVKIEIEVI AELI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.627 176.600 0.045 0.000 0.988 2 K CA 0.000 56.307 56.287 0.034 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 K N 2.993 123.420 120.400 0.045 0.000 2.118 3 K HA 0.558 4.879 4.320 0.001 0.000 0.254 3 K C -0.827 175.813 176.600 0.066 0.000 0.961 3 K CA -0.752 55.571 56.287 0.059 0.000 0.876 3 K CB 1.147 33.680 32.500 0.054 0.000 1.077 3 K HN 0.223 nan 8.250 nan 0.000 0.440 4 I N 2.442 123.060 120.570 0.081 0.000 2.378 4 I HA 0.277 4.447 4.170 0.001 0.000 0.291 4 I C -1.218 174.969 176.117 0.117 0.000 0.992 4 I CA -0.432 60.912 61.300 0.073 0.000 1.154 4 I CB 1.036 39.067 38.000 0.052 0.000 1.315 4 I HN 0.793 nan 8.210 nan 0.000 0.448 5 H N 3.287 122.366 119.070 0.016 0.000 2.877 5 H HA 0.651 5.208 4.556 0.000 0.000 0.347 5 H C -1.075 174.259 175.328 0.010 0.000 1.042 5 H CA -0.350 55.706 56.048 0.014 0.000 1.276 5 H CB 1.527 31.293 29.762 0.006 0.000 1.681 5 H HN 0.533 nan 8.280 nan 0.000 0.521 6 T N 2.981 117.134 114.554 -0.668 0.000 2.916 6 T HA 0.158 4.508 4.350 0.001 0.000 0.298 6 T C 0.266 174.698 174.700 -0.446 0.000 1.031 6 T CA -0.721 61.141 62.100 -0.397 0.000 0.993 6 T CB 1.080 69.840 68.868 -0.181 0.000 1.045 6 T HN 0.649 nan 8.240 nan 0.000 0.454 7 D N 2.662 122.956 120.400 -0.177 0.000 2.389 7 D HA -0.014 4.626 4.640 0.001 0.000 0.221 7 D C 1.347 177.614 176.300 -0.055 0.000 0.974 7 D CA 1.047 55.014 54.000 -0.054 0.000 0.923 7 D CB 0.367 41.175 40.800 0.015 0.000 0.892 7 D HN 0.585 nan 8.370 nan 0.000 0.518 8 K N -0.511 119.841 120.400 -0.080 0.000 2.358 8 K HA 0.292 4.612 4.320 0.001 0.000 0.197 8 K C 0.433 177.011 176.600 -0.038 0.000 1.025 8 K CA -0.130 56.131 56.287 -0.044 0.000 1.104 8 K CB 1.192 33.670 32.500 -0.037 0.000 0.855 8 K HN -0.039 nan 8.250 nan 0.000 0.531 9 A N 2.150 124.932 122.820 -0.064 0.000 2.330 9 A HA 0.529 4.849 4.320 0.001 0.000 0.329 9 A C -2.677 174.904 177.584 -0.005 0.000 1.135 9 A CA -1.903 50.117 52.037 -0.028 0.000 0.817 9 A CB 0.603 19.580 19.000 -0.038 0.000 1.269 9 A HN -0.150 nan 8.150 nan 0.000 0.469 10 P HA 0.208 nan 4.420 nan 0.000 0.265 10 P C -0.180 177.174 177.300 0.090 0.000 1.187 10 P CA 0.436 63.574 63.100 0.064 0.000 0.766 10 P CB 0.476 32.225 31.700 0.082 0.000 0.820 11 A N 3.310 126.190 122.820 0.100 0.000 2.407 11 A HA 0.448 4.768 4.320 0.001 0.000 0.248 11 A C 0.570 178.214 177.584 0.100 0.000 1.082 11 A CA -0.073 52.046 52.037 0.137 0.000 0.785 11 A CB -0.237 18.834 19.000 0.118 0.000 1.020 11 A HN 0.562 nan 8.150 nan 0.000 0.489 12 A N 2.714 125.561 122.820 0.045 0.000 2.655 12 A HA 0.437 4.757 4.320 0.001 0.000 0.297 12 A C 0.072 177.463 177.584 -0.323 0.000 1.461 12 A CA -0.120 51.754 52.037 -0.271 0.000 1.146 12 A CB -1.003 17.762 19.000 -0.392 0.000 1.108 12 A HN 0.660 nan 8.150 nan 0.000 0.550 13 I N 2.856 123.308 120.570 -0.198 0.000 2.191 13 I HA 0.458 4.628 4.170 0.001 0.000 0.289 13 I C 0.959 176.989 176.117 -0.144 0.000 1.141 13 I CA 0.529 61.757 61.300 -0.120 0.000 1.430 13 I CB 0.038 38.039 38.000 0.001 0.000 1.497 13 I HN 0.666 nan 8.210 nan 0.000 0.636 14 G N 4.054 112.658 108.800 -0.327 0.000 2.377 14 G HA2 0.262 4.223 3.960 0.001 0.000 0.297 14 G HA3 0.262 4.223 3.960 0.001 0.000 0.297 14 G C -3.007 171.733 174.900 -0.265 0.000 1.547 14 G CA -0.692 44.288 45.100 -0.200 0.000 0.833 14 G HN 0.014 nan 8.290 nan 0.000 0.583 15 P HA 0.201 nan 4.420 nan 0.000 0.238 15 P C -1.004 176.363 177.300 0.112 0.000 1.714 15 P CA 0.279 63.384 63.100 0.008 0.000 0.908 15 P CB -1.087 30.640 31.700 0.045 0.000 1.893 16 Y N -1.402 118.909 120.300 0.018 0.000 2.615 16 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 16 Y C -0.408 175.515 175.900 0.038 0.000 1.089 16 Y CA -1.885 56.230 58.100 0.026 0.000 1.049 16 Y CB 0.867 39.345 38.460 0.030 0.000 1.296 16 Y HN -0.103 nan 8.280 nan 0.000 0.470 17 V N -0.480 119.566 119.914 0.220 0.000 2.975 17 V HA 0.435 4.555 4.120 0.001 0.000 0.318 17 V C 0.693 176.970 176.094 0.304 0.000 1.077 17 V CA -0.790 61.618 62.300 0.180 0.000 1.000 17 V CB 1.765 33.662 31.823 0.123 0.000 1.066 17 V HN 1.042 nan 8.190 nan 0.000 0.452 18 Q N 1.518 121.462 119.800 0.240 0.000 2.124 18 Q HA 0.246 4.587 4.340 0.001 0.000 0.202 18 Q C 0.925 177.018 176.000 0.154 0.000 0.977 18 Q CA 1.629 57.558 55.803 0.209 0.000 0.850 18 Q CB 0.060 28.872 28.738 0.122 0.000 0.901 18 Q HN 1.065 nan 8.270 nan 0.000 0.429 19 G N -0.334 108.548 108.800 0.137 0.000 2.677 19 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 19 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 19 G C -1.927 173.046 174.900 0.123 0.000 1.435 19 G CA -0.680 44.495 45.100 0.124 0.000 0.826 19 G HN -0.076 nan 8.290 nan 0.000 0.491 20 K N 0.465 120.950 120.400 0.140 0.000 2.553 20 K HA 0.593 4.913 4.320 0.001 0.000 0.250 20 K C -1.131 175.564 176.600 0.158 0.000 0.953 20 K CA -0.641 55.721 56.287 0.124 0.000 0.800 20 K CB 1.841 34.403 32.500 0.102 0.000 1.243 20 K HN 0.417 nan 8.250 nan 0.000 0.435 21 I N 3.343 123.983 120.570 0.116 0.000 2.499 21 I HA 0.436 4.607 4.170 0.001 0.000 0.296 21 I C -0.723 175.469 176.117 0.125 0.000 0.992 21 I CA -0.879 60.493 61.300 0.120 0.000 1.297 21 I CB 1.855 39.895 38.000 0.067 0.000 1.410 21 I HN 0.324 nan 8.210 nan 0.000 0.507 22 V N 5.938 125.947 119.914 0.158 0.000 2.655 22 V HA 0.651 4.772 4.120 0.001 0.000 0.301 22 V C 0.362 176.524 176.094 0.114 0.000 1.082 22 V CA 0.574 62.948 62.300 0.123 0.000 0.899 22 V CB 0.979 32.873 31.823 0.119 0.000 1.014 22 V HN 1.062 nan 8.190 nan 0.000 0.429 23 G N 6.033 114.876 108.800 0.071 0.000 2.629 23 G HA2 -0.342 3.618 3.960 0.001 0.000 0.313 23 G HA3 -0.342 3.618 3.960 0.001 0.000 0.313 23 G C 0.639 175.565 174.900 0.043 0.000 1.217 23 G CA 0.815 45.948 45.100 0.054 0.000 0.994 23 G HN 0.917 nan 8.290 nan 0.000 0.549 24 N N 0.996 119.719 118.700 0.039 0.000 2.376 24 N HA 0.354 5.094 4.740 0.001 0.000 0.249 24 N C -0.371 175.144 175.510 0.007 0.000 1.140 24 N CA 0.081 53.140 53.050 0.016 0.000 0.870 24 N CB 0.054 38.544 38.487 0.006 0.000 1.124 24 N HN 0.335 nan 8.380 nan 0.000 0.505 25 L N 1.643 122.886 121.223 0.034 0.000 2.381 25 L HA 0.425 4.766 4.340 0.001 0.000 0.274 25 L C -0.873 176.009 176.870 0.020 0.000 0.988 25 L CA -0.848 53.990 54.840 -0.004 0.000 0.824 25 L CB 2.353 44.449 42.059 0.061 0.000 1.263 25 L HN -0.072 nan 8.230 nan 0.000 0.410 26 L N 3.512 124.689 121.223 -0.076 0.000 2.272 26 L HA 0.518 4.859 4.340 0.001 0.000 0.289 26 L C -1.234 175.551 176.870 -0.141 0.000 1.032 26 L CA 0.360 55.186 54.840 -0.023 0.000 0.810 26 L CB 0.752 42.795 42.059 -0.027 0.000 1.205 26 L HN 0.233 nan 8.230 nan 0.000 0.422 27 F N 5.100 125.072 119.950 0.037 0.000 2.361 27 F HA 0.673 5.200 4.527 0.000 0.000 0.364 27 F C 0.681 176.510 175.800 0.050 0.000 1.120 27 F CA -0.288 57.741 58.000 0.047 0.000 1.102 27 F CB 1.307 40.335 39.000 0.047 0.000 1.183 27 F HN 0.672 nan 8.300 nan 0.000 0.476 28 A N 2.624 125.539 122.820 0.158 0.000 2.303 28 A HA 0.644 4.965 4.320 0.001 0.000 0.317 28 A C 0.163 177.830 177.584 0.137 0.000 1.149 28 A CA -0.584 51.529 52.037 0.128 0.000 0.822 28 A CB 0.555 19.601 19.000 0.075 0.000 1.131 28 A HN 0.622 nan 8.150 nan 0.000 0.493 29 S N 0.280 116.047 115.700 0.112 0.000 2.569 29 S HA 0.339 4.809 4.470 0.001 0.000 0.274 29 S C 1.030 175.661 174.600 0.053 0.000 1.353 29 S CA 0.328 58.560 58.200 0.053 0.000 1.023 29 S CB 0.446 63.648 63.200 0.003 0.000 0.876 29 S HN 1.177 nan 8.310 nan 0.000 0.540 30 G N 1.751 110.564 108.800 0.021 0.000 2.305 30 G HA2 0.215 4.175 3.960 0.001 0.000 0.243 30 G HA3 0.215 4.175 3.960 0.001 0.000 0.243 30 G C -0.350 174.578 174.900 0.047 0.000 1.288 30 G CA -0.358 44.785 45.100 0.072 0.000 0.901 30 G HN 0.473 nan 8.290 nan 0.000 0.516 31 Q N 0.043 119.902 119.800 0.098 0.000 2.230 31 Q HA 0.509 4.850 4.340 0.001 0.000 0.253 31 Q C 0.357 176.415 176.000 0.096 0.000 0.919 31 Q CA -0.535 55.322 55.803 0.091 0.000 0.908 31 Q CB 1.854 30.657 28.738 0.108 0.000 1.245 31 Q HN 0.496 nan 8.270 nan 0.000 0.437 32 V N -0.673 119.286 119.914 0.075 0.000 3.158 32 V HA 0.637 4.757 4.120 0.001 0.000 0.315 32 V C -2.349 173.788 176.094 0.071 0.000 1.148 32 V CA -2.371 59.971 62.300 0.070 0.000 1.042 32 V CB 1.864 33.713 31.823 0.044 0.000 1.101 32 V HN 0.610 nan 8.190 nan 0.000 0.448 33 P HA 0.371 nan 4.420 nan 0.000 0.220 33 P C -0.757 176.574 177.300 0.051 0.000 1.806 33 P CA 0.073 63.211 63.100 0.063 0.000 0.976 33 P CB -0.175 31.562 31.700 0.061 0.000 1.952 34 L N 0.155 121.409 121.223 0.052 0.000 2.331 34 L HA 0.460 4.800 4.340 0.001 0.000 0.275 34 L C 0.954 177.850 176.870 0.043 0.000 1.022 34 L CA -0.952 53.916 54.840 0.046 0.000 0.812 34 L CB 1.838 43.928 42.059 0.051 0.000 1.257 34 L HN 0.041 nan 8.230 nan 0.000 0.435 35 S N 2.403 118.125 115.700 0.036 0.000 2.523 35 S HA 0.297 4.767 4.470 0.001 0.000 0.275 35 S C -1.545 173.075 174.600 0.032 0.000 1.281 35 S CA -1.217 57.002 58.200 0.031 0.000 1.050 35 S CB 1.028 64.243 63.200 0.026 0.000 0.937 35 S HN 0.447 nan 8.310 nan 0.000 0.492 36 P HA -0.049 nan 4.420 nan 0.000 0.223 36 P C 0.556 177.872 177.300 0.027 0.000 1.144 36 P CA 1.092 64.209 63.100 0.027 0.000 0.783 36 P CB 0.169 31.878 31.700 0.015 0.000 0.771 37 E N -1.048 119.166 120.200 0.023 0.000 2.201 37 E HA -0.028 4.323 4.350 0.001 0.000 0.193 37 E C 1.825 178.438 176.600 0.022 0.000 0.957 37 E CA 1.372 57.784 56.400 0.021 0.000 0.858 37 E CB -0.024 29.686 29.700 0.017 0.000 0.816 37 E HN 0.290 nan 8.360 nan 0.000 0.475 38 T N -3.974 110.593 114.554 0.022 0.000 2.971 38 T HA 0.262 4.612 4.350 0.001 0.000 0.252 38 T C 1.557 176.271 174.700 0.024 0.000 1.022 38 T CA 0.457 62.569 62.100 0.021 0.000 0.980 38 T CB 0.840 69.719 68.868 0.018 0.000 1.044 38 T HN 0.210 nan 8.240 nan 0.000 0.501 39 G N 1.610 110.427 108.800 0.028 0.000 2.155 39 G HA2 -0.206 3.755 3.960 0.001 0.000 0.257 39 G HA3 -0.206 3.755 3.960 0.001 0.000 0.257 39 G C -0.122 174.797 174.900 0.032 0.000 0.983 39 G CA 0.251 45.371 45.100 0.033 0.000 0.676 39 G HN 0.688 nan 8.290 nan 0.000 0.528 40 Q N -0.554 119.264 119.800 0.028 0.000 2.204 40 Q HA 0.641 4.982 4.340 0.001 0.000 0.254 40 Q C 0.693 176.711 176.000 0.029 0.000 0.981 40 Q CA -0.935 54.884 55.803 0.027 0.000 0.897 40 Q CB 1.504 30.256 28.738 0.022 0.000 1.273 40 Q HN 0.210 nan 8.270 nan 0.000 0.464 41 V N 1.789 121.719 119.914 0.028 0.000 2.673 41 V HA 0.063 4.184 4.120 0.001 0.000 0.303 41 V C 0.482 176.593 176.094 0.028 0.000 1.046 41 V CA 0.437 62.755 62.300 0.030 0.000 1.126 41 V CB 0.101 31.941 31.823 0.027 0.000 0.934 41 V HN 0.495 nan 8.190 nan 0.000 0.487 42 I N 3.663 124.252 120.570 0.031 0.000 2.493 42 I HA 0.717 4.887 4.170 0.001 0.000 0.298 42 I C 0.573 176.708 176.117 0.030 0.000 0.998 42 I CA -0.118 61.199 61.300 0.028 0.000 1.137 42 I CB 1.649 39.665 38.000 0.028 0.000 1.310 42 I HN 0.888 nan 8.210 nan 0.000 0.445 43 G N 3.512 112.328 108.800 0.026 0.000 2.705 43 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 43 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 43 G C -0.036 174.879 174.900 0.026 0.000 1.285 43 G CA -0.242 44.874 45.100 0.026 0.000 0.800 43 G HN 0.621 nan 8.290 nan 0.000 0.611 44 T N 0.628 115.197 114.554 0.024 0.000 2.969 44 T HA 0.303 4.654 4.350 0.001 0.000 0.250 44 T C 1.542 176.258 174.700 0.026 0.000 1.021 44 T CA 1.576 63.690 62.100 0.023 0.000 1.003 44 T CB 0.062 68.941 68.868 0.018 0.000 1.040 44 T HN 1.333 nan 8.240 nan 0.000 0.492 45 T N 0.147 114.718 114.554 0.027 0.000 2.927 45 T HA 0.518 4.868 4.350 0.001 0.000 0.281 45 T C 1.244 175.970 174.700 0.044 0.000 0.998 45 T CA -0.736 61.383 62.100 0.032 0.000 1.019 45 T CB 1.322 70.205 68.868 0.026 0.000 1.061 45 T HN -0.027 nan 8.240 nan 0.000 0.518 46 I N 0.369 120.971 120.570 0.054 0.000 2.493 46 I HA -0.048 4.122 4.170 0.001 0.000 0.254 46 I C 2.105 178.277 176.117 0.092 0.000 1.160 46 I CA 1.443 62.792 61.300 0.082 0.000 1.445 46 I CB -0.350 37.710 38.000 0.099 0.000 1.086 46 I HN 0.736 nan 8.210 nan 0.000 0.433 47 E N 0.929 121.163 120.200 0.057 0.000 2.021 47 E HA -0.274 4.076 4.350 0.001 0.000 0.200 47 E C 2.107 178.727 176.600 0.035 0.000 1.015 47 E CA 2.199 58.620 56.400 0.034 0.000 0.824 47 E CB -0.293 29.414 29.700 0.012 0.000 0.762 47 E HN 0.577 nan 8.360 nan 0.000 0.454 48 E N 0.306 120.525 120.200 0.032 0.000 2.072 48 E HA -0.197 4.153 4.350 0.001 0.000 0.191 48 E C 2.253 178.878 176.600 0.042 0.000 0.985 48 E CA 0.947 57.364 56.400 0.028 0.000 0.801 48 E CB -0.073 29.640 29.700 0.023 0.000 0.750 48 E HN 0.268 nan 8.360 nan 0.000 0.452 49 Q N 0.064 119.898 119.800 0.056 0.000 2.061 49 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 49 Q C 2.265 178.322 176.000 0.096 0.000 0.984 49 Q CA 1.890 57.735 55.803 0.070 0.000 0.846 49 Q CB -0.110 28.670 28.738 0.070 0.000 0.902 49 Q HN 0.258 nan 8.270 nan 0.000 0.421 50 T N 0.635 115.267 114.554 0.129 0.000 2.759 50 T HA -0.220 4.131 4.350 0.001 0.000 0.269 50 T C 1.678 176.431 174.700 0.089 0.000 1.042 50 T CA 1.461 63.664 62.100 0.172 0.000 1.140 50 T CB -0.186 68.817 68.868 0.224 0.000 0.864 50 T HN 0.218 nan 8.240 nan 0.000 0.455 51 Q N 0.969 120.796 119.800 0.044 0.000 2.002 51 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 51 Q C 2.435 178.451 176.000 0.028 0.000 0.988 51 Q CA 1.799 57.609 55.803 0.010 0.000 0.843 51 Q CB -0.391 28.349 28.738 0.002 0.000 0.908 51 Q HN 0.325 nan 8.270 nan 0.000 0.420 52 Q N -0.552 119.274 119.800 0.043 0.000 2.030 52 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 52 Q C 2.033 178.073 176.000 0.067 0.000 0.986 52 Q CA 1.975 57.807 55.803 0.048 0.000 0.843 52 Q CB -0.658 28.109 28.738 0.048 0.000 0.904 52 Q HN 0.342 nan 8.270 nan 0.000 0.420 53 V N 0.486 120.454 119.914 0.090 0.000 2.317 53 V HA -0.303 3.818 4.120 0.001 0.000 0.251 53 V C 2.317 178.488 176.094 0.128 0.000 1.065 53 V CA 2.012 64.383 62.300 0.118 0.000 1.049 53 V CB -0.618 31.301 31.823 0.159 0.000 0.651 53 V HN 0.366 nan 8.190 nan 0.000 0.450 54 L N -1.089 120.198 121.223 0.105 0.000 2.156 54 L HA -0.131 4.209 4.340 0.001 0.000 0.208 54 L C 2.518 179.481 176.870 0.154 0.000 1.095 54 L CA 1.350 56.258 54.840 0.113 0.000 0.770 54 L CB -0.535 41.483 42.059 -0.068 0.000 0.914 54 L HN 0.246 nan 8.230 nan 0.000 0.439 55 K N 0.101 120.551 120.400 0.084 0.000 2.032 55 K HA -0.162 4.158 4.320 0.001 0.000 0.209 55 K C 1.989 178.629 176.600 0.066 0.000 1.048 55 K CA 1.596 57.925 56.287 0.071 0.000 0.927 55 K CB -0.080 32.444 32.500 0.039 0.000 0.712 55 K HN 0.261 nan 8.250 nan 0.000 0.441 56 N N 1.020 119.759 118.700 0.065 0.000 2.043 56 N HA -0.168 4.572 4.740 0.001 0.000 0.193 56 N C 1.869 177.405 175.510 0.043 0.000 1.037 56 N CA 1.290 54.370 53.050 0.050 0.000 0.851 56 N CB -0.402 38.122 38.487 0.062 0.000 1.027 56 N HN 0.157 nan 8.380 nan 0.000 0.422 57 I N 0.449 121.067 120.570 0.080 0.000 2.145 57 I HA -0.321 3.849 4.170 0.001 0.000 0.244 57 I C 2.506 178.569 176.117 -0.090 0.000 1.075 57 I CA 1.198 62.524 61.300 0.042 0.000 1.332 57 I CB -0.366 37.728 38.000 0.157 0.000 1.033 57 I HN 0.117 nan 8.210 nan 0.000 0.410 58 S N 0.145 115.826 115.700 -0.032 0.000 2.356 58 S HA -0.204 4.267 4.470 0.001 0.000 0.223 58 S C 2.238 176.771 174.600 -0.111 0.000 1.032 58 S CA 1.460 59.582 58.200 -0.131 0.000 1.005 58 S CB -0.320 62.939 63.200 0.097 0.000 0.867 58 S HN 0.497 nan 8.310 nan 0.000 0.449 59 A N 1.160 123.951 122.820 -0.049 0.000 1.917 59 A HA -0.105 4.216 4.320 0.001 0.000 0.219 59 A C 2.094 179.633 177.584 -0.075 0.000 1.182 59 A CA 1.778 53.783 52.037 -0.053 0.000 0.633 59 A CB -0.790 18.187 19.000 -0.038 0.000 0.819 59 A HN 0.636 nan 8.150 nan 0.000 0.448 60 I N -0.451 120.073 120.570 -0.076 0.000 2.233 60 I HA -0.218 3.953 4.170 0.001 0.000 0.243 60 I C 2.343 178.403 176.117 -0.095 0.000 1.093 60 I CA 0.958 62.216 61.300 -0.070 0.000 1.380 60 I CB -0.366 37.613 38.000 -0.036 0.000 1.067 60 I HN 0.295 nan 8.210 nan 0.000 0.413 61 L N 0.057 121.184 121.223 -0.159 0.000 2.013 61 L HA -0.256 4.085 4.340 0.001 0.000 0.212 61 L C 2.640 179.426 176.870 -0.140 0.000 1.073 61 L CA 1.705 56.431 54.840 -0.190 0.000 0.753 61 L CB -1.390 40.455 42.059 -0.356 0.000 0.890 61 L HN 0.275 nan 8.230 nan 0.000 0.432 62 T N -0.831 113.646 114.554 -0.128 0.000 2.652 62 T HA -0.249 4.101 4.350 0.001 0.000 0.267 62 T C 1.809 176.469 174.700 -0.067 0.000 1.039 62 T CA 1.825 63.873 62.100 -0.087 0.000 1.153 62 T CB -0.221 68.606 68.868 -0.067 0.000 0.863 62 T HN 0.264 nan 8.240 nan 0.000 0.428 63 E N 1.275 121.437 120.200 -0.063 0.000 2.265 63 E HA -0.008 4.342 4.350 0.001 0.000 0.196 63 E C 1.838 178.416 176.600 -0.037 0.000 0.996 63 E CA 1.100 57.473 56.400 -0.046 0.000 0.832 63 E CB -0.366 29.304 29.700 -0.050 0.000 0.756 63 E HN 0.487 nan 8.360 nan 0.000 0.491 64 A N -0.612 122.179 122.820 -0.047 0.000 2.195 64 A HA 0.428 4.748 4.320 0.001 0.000 0.210 64 A C 1.481 179.034 177.584 -0.051 0.000 1.165 64 A CA 0.571 52.585 52.037 -0.039 0.000 0.806 64 A CB -0.324 18.653 19.000 -0.039 0.000 0.847 64 A HN 0.448 nan 8.150 nan 0.000 0.482 65 G N -0.823 107.939 108.800 -0.063 0.000 2.341 65 G HA2 -0.045 3.915 3.960 0.001 0.000 0.278 65 G HA3 -0.045 3.915 3.960 0.001 0.000 0.278 65 G C 0.068 174.903 174.900 -0.110 0.000 1.111 65 G CA 0.691 45.746 45.100 -0.075 0.000 0.982 65 G HN 1.120 nan 8.290 nan 0.000 0.502 66 T N -0.984 113.501 114.554 -0.114 0.000 2.681 66 T HA 0.692 5.043 4.350 0.001 0.000 0.296 66 T C -1.427 173.209 174.700 -0.107 0.000 1.157 66 T CA 0.722 62.740 62.100 -0.136 0.000 1.025 66 T CB 1.891 70.684 68.868 -0.124 0.000 1.441 66 T HN 0.924 nan 8.240 nan 0.000 0.504 67 D N -0.761 119.608 120.400 -0.052 0.000 2.759 67 D HA 0.349 4.990 4.640 0.001 0.000 0.321 67 D C 0.325 176.579 176.300 -0.076 0.000 1.267 67 D CA -0.679 53.265 54.000 -0.093 0.000 0.933 67 D CB -0.314 40.503 40.800 0.027 0.000 1.431 67 D HN 0.363 nan 8.370 nan 0.000 0.504 68 F N 0.508 120.482 119.950 0.040 0.000 2.171 68 F HA -0.039 4.488 4.527 0.000 0.000 0.300 68 F C 1.801 177.715 175.800 0.191 0.000 1.090 68 F CA 1.235 59.282 58.000 0.079 0.000 1.293 68 F CB -0.449 38.449 39.000 -0.171 0.000 1.013 68 F HN 0.284 nan 8.300 nan 0.000 0.486 69 D N -1.334 119.209 120.400 0.239 0.000 2.265 69 D HA -0.167 4.473 4.640 0.001 0.000 0.208 69 D C 1.353 177.577 176.300 -0.127 0.000 0.977 69 D CA 1.393 55.406 54.000 0.022 0.000 0.871 69 D CB -0.413 40.314 40.800 -0.121 0.000 0.925 69 D HN 0.410 nan 8.370 nan 0.000 0.485 70 H N -1.290 117.820 119.070 0.067 0.000 2.520 70 H HA 0.241 4.797 4.556 0.000 0.000 0.284 70 H C -0.081 175.261 175.328 0.024 0.000 1.037 70 H CA -0.317 55.744 56.048 0.023 0.000 1.168 70 H CB 0.609 30.365 29.762 -0.010 0.000 1.497 70 H HN -0.156 nan 8.280 nan 0.000 0.547 71 V N 1.918 121.933 119.914 0.168 0.000 2.555 71 V HA -0.054 4.066 4.120 0.001 0.000 0.286 71 V C 1.321 177.461 176.094 0.077 0.000 1.044 71 V CA 0.452 62.839 62.300 0.145 0.000 1.026 71 V CB 1.379 33.388 31.823 0.310 0.000 0.981 71 V HN 0.367 nan 8.190 nan 0.000 0.480 72 V N 3.286 123.219 119.914 0.032 0.000 3.085 72 V HA 0.420 4.540 4.120 0.001 0.000 0.245 72 V C 0.440 176.541 176.094 0.012 0.000 1.114 72 V CA 0.984 63.289 62.300 0.008 0.000 1.108 72 V CB 0.388 32.203 31.823 -0.013 0.000 0.798 72 V HN 0.767 nan 8.190 nan 0.000 0.471 73 K N 1.077 121.491 120.400 0.023 0.000 2.557 73 K HA 0.574 4.895 4.320 0.001 0.000 0.257 73 K C -0.756 175.889 176.600 0.074 0.000 0.933 73 K CA 0.437 56.745 56.287 0.036 0.000 0.820 73 K CB 1.801 34.311 32.500 0.015 0.000 1.330 73 K HN 0.501 nan 8.250 nan 0.000 0.432 74 T N -0.587 114.029 114.554 0.104 0.000 2.906 74 T HA 0.740 5.091 4.350 0.001 0.000 0.295 74 T C -0.875 173.857 174.700 0.053 0.000 1.075 74 T CA -0.623 61.562 62.100 0.142 0.000 1.005 74 T CB 1.741 70.793 68.868 0.305 0.000 1.136 74 T HN 0.389 nan 8.240 nan 0.000 0.498 75 T N 1.465 116.013 114.554 -0.010 0.000 2.824 75 T HA 0.554 4.904 4.350 0.001 0.000 0.282 75 T C -0.748 173.741 174.700 -0.352 0.000 0.993 75 T CA -0.561 61.394 62.100 -0.240 0.000 0.967 75 T CB 0.660 69.302 68.868 -0.375 0.000 0.960 75 T HN 0.912 nan 8.240 nan 0.000 0.441 76 C N 3.967 123.024 119.300 -0.405 0.000 2.291 76 C HA 0.552 5.012 4.460 0.001 0.000 0.322 76 C C -0.427 174.313 174.990 -0.418 0.000 1.205 76 C CA -1.163 57.671 59.018 -0.307 0.000 1.495 76 C CB -1.483 26.146 27.740 -0.185 0.000 2.127 76 C HN 0.809 nan 8.230 nan 0.000 0.452 77 F N 3.921 123.823 119.950 -0.080 0.000 2.391 77 F HA 0.572 5.100 4.527 0.001 0.000 0.359 77 F C 0.136 175.861 175.800 -0.126 0.000 1.122 77 F CA -0.541 57.412 58.000 -0.079 0.000 1.120 77 F CB 0.448 39.425 39.000 -0.040 0.000 1.142 77 F HN 0.255 nan 8.300 nan 0.000 0.483 78 L N 2.334 123.564 121.223 0.011 0.000 2.329 78 L HA 0.360 4.700 4.340 0.001 0.000 0.279 78 L C 1.198 178.074 176.870 0.010 0.000 1.014 78 L CA -0.122 54.691 54.840 -0.045 0.000 0.814 78 L CB 2.069 44.067 42.059 -0.102 0.000 1.257 78 L HN 0.655 nan 8.230 nan 0.000 0.424 79 S N -0.306 115.399 115.700 0.008 0.000 2.453 79 S HA 0.002 4.473 4.470 0.001 0.000 0.231 79 S C 0.455 175.061 174.600 0.010 0.000 1.005 79 S CA 0.634 58.842 58.200 0.012 0.000 0.949 79 S CB -0.055 63.152 63.200 0.011 0.000 0.774 79 S HN 0.677 nan 8.310 nan 0.000 0.510 80 D N -0.068 120.337 120.400 0.010 0.000 2.476 80 D HA 0.321 4.962 4.640 0.001 0.000 0.251 80 D C 0.412 176.728 176.300 0.027 0.000 1.291 80 D CA -0.673 53.337 54.000 0.016 0.000 0.939 80 D CB 1.057 41.870 40.800 0.022 0.000 1.221 80 D HN -0.013 nan 8.370 nan 0.000 0.567 81 I N 2.797 123.378 120.570 0.018 0.000 2.399 81 I HA -0.222 3.948 4.170 0.001 0.000 0.254 81 I C 1.353 177.516 176.117 0.077 0.000 1.146 81 I CA 1.316 62.632 61.300 0.028 0.000 1.412 81 I CB -0.137 37.847 38.000 -0.028 0.000 1.076 81 I HN 0.419 nan 8.210 nan 0.000 0.432 82 D N 0.463 120.898 120.400 0.057 0.000 2.265 82 D HA -0.165 4.475 4.640 0.001 0.000 0.208 82 D C 1.425 177.788 176.300 0.104 0.000 0.977 82 D CA 0.942 54.985 54.000 0.072 0.000 0.871 82 D CB -0.287 40.540 40.800 0.044 0.000 0.925 82 D HN 0.382 nan 8.370 nan 0.000 0.485 83 D N -0.495 119.967 120.400 0.104 0.000 2.392 83 D HA -0.092 4.548 4.640 0.001 0.000 0.228 83 D C 1.508 177.914 176.300 0.177 0.000 1.003 83 D CA -0.048 54.019 54.000 0.112 0.000 0.917 83 D CB -0.301 40.547 40.800 0.079 0.000 0.890 83 D HN 0.194 nan 8.370 nan 0.000 0.532 84 F N 1.047 121.034 119.950 0.062 0.000 2.075 84 F HA -0.242 4.286 4.527 0.000 0.000 0.297 84 F C 2.178 178.065 175.800 0.146 0.000 1.113 84 F CA 1.083 59.154 58.000 0.118 0.000 1.218 84 F CB -0.341 38.693 39.000 0.055 0.000 0.984 84 F HN -0.176 nan 8.300 nan 0.000 0.472 85 V N 1.236 121.217 119.914 0.111 0.000 2.255 85 V HA -0.251 3.869 4.120 0.001 0.000 0.247 85 V C -0.481 175.550 176.094 -0.105 0.000 1.051 85 V CA 2.507 64.802 62.300 -0.010 0.000 1.018 85 V CB -1.950 29.906 31.823 0.055 0.000 0.641 85 V HN 0.245 nan 8.190 nan 0.000 0.445 86 P HA -0.087 nan 4.420 nan 0.000 0.224 86 P C 1.643 178.901 177.300 -0.070 0.000 1.157 86 P CA 0.878 63.951 63.100 -0.046 0.000 0.799 86 P CB -0.112 31.591 31.700 0.005 0.000 0.809 87 F N 1.962 121.809 119.950 -0.172 0.000 2.069 87 F HA -0.245 4.282 4.527 0.001 0.000 0.298 87 F C 1.952 177.603 175.800 -0.249 0.000 1.113 87 F CA 1.829 59.717 58.000 -0.188 0.000 1.214 87 F CB -1.335 37.534 39.000 -0.217 0.000 0.978 87 F HN -0.190 nan 8.300 nan 0.000 0.474 88 N N 0.372 118.557 118.700 -0.860 0.000 2.091 88 N HA -0.257 4.484 4.740 0.001 0.000 0.193 88 N C 1.765 177.004 175.510 -0.453 0.000 1.021 88 N CA 2.025 54.564 53.050 -0.852 0.000 0.862 88 N CB -0.346 37.678 38.487 -0.773 0.000 1.018 88 N HN 0.536 nan 8.380 nan 0.000 0.429 89 E N -0.990 119.029 120.200 -0.303 0.000 2.085 89 E HA -0.124 4.226 4.350 0.001 0.000 0.194 89 E C 1.896 178.397 176.600 -0.165 0.000 0.994 89 E CA 1.225 57.517 56.400 -0.180 0.000 0.801 89 E CB 0.036 29.663 29.700 -0.121 0.000 0.743 89 E HN 0.166 nan 8.360 nan 0.000 0.453 90 V N 0.057 119.850 119.914 -0.201 0.000 2.379 90 V HA -0.232 3.888 4.120 0.001 0.000 0.245 90 V C 1.881 177.858 176.094 -0.195 0.000 1.044 90 V CA 1.725 63.925 62.300 -0.166 0.000 1.036 90 V CB -0.565 31.186 31.823 -0.120 0.000 0.664 90 V HN 0.361 nan 8.190 nan 0.000 0.453 91 Y N 1.721 121.741 120.300 -0.466 0.000 2.181 91 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 91 Y C 2.362 178.160 175.900 -0.169 0.000 1.179 91 Y CA 1.755 59.616 58.100 -0.398 0.000 1.179 91 Y CB -0.372 37.668 38.460 -0.701 0.000 0.973 91 Y HN 0.179 nan 8.280 nan 0.000 0.519 92 A N -0.790 122.038 122.820 0.013 0.000 2.019 92 A HA -0.188 4.132 4.320 0.001 0.000 0.219 92 A C 2.185 179.760 177.584 -0.016 0.000 1.164 92 A CA 2.025 54.120 52.037 0.096 0.000 0.644 92 A CB -1.352 17.670 19.000 0.036 0.000 0.805 92 A HN 0.611 nan 8.150 nan 0.000 0.449 93 T N -3.378 111.074 114.554 -0.169 0.000 3.113 93 T HA 0.351 4.702 4.350 0.001 0.000 0.256 93 T C 1.614 176.080 174.700 -0.391 0.000 1.131 93 T CA 1.033 63.012 62.100 -0.203 0.000 1.074 93 T CB -0.089 68.673 68.868 -0.176 0.000 0.944 93 T HN 0.445 nan 8.240 nan 0.000 0.516 94 A N 0.579 122.965 122.820 -0.723 0.000 2.016 94 A HA 0.418 4.738 4.320 0.001 0.000 0.217 94 A C 0.394 177.228 177.584 -1.250 0.000 1.162 94 A CA 0.119 51.347 52.037 -1.347 0.000 0.662 94 A CB -0.394 17.229 19.000 -2.295 0.000 0.812 94 A HN 0.521 nan 8.150 nan 0.000 0.450 95 F N -0.653 119.087 119.950 -0.350 0.000 2.470 95 F HA 0.514 5.041 4.527 0.000 0.000 0.329 95 F C 1.021 176.754 175.800 -0.112 0.000 1.072 95 F CA -0.869 57.028 58.000 -0.171 0.000 0.989 95 F CB 1.728 40.720 39.000 -0.013 0.000 1.193 95 F HN -0.078 nan 8.300 nan 0.000 0.481 96 K N 0.565 120.969 120.400 0.008 0.000 2.218 96 K HA 0.083 4.404 4.320 0.001 0.000 0.222 96 K C 1.550 178.019 176.600 -0.220 0.000 1.030 96 K CA 1.003 57.258 56.287 -0.053 0.000 0.946 96 K CB -0.242 32.220 32.500 -0.063 0.000 1.000 96 K HN 0.618 nan 8.250 nan 0.000 0.461 97 S N 0.328 115.830 115.700 -0.332 0.000 2.510 97 S HA 0.102 4.572 4.470 0.001 0.000 0.230 97 S C 0.091 174.267 174.600 -0.708 0.000 1.066 97 S CA -0.018 57.945 58.200 -0.395 0.000 0.941 97 S CB -0.087 62.990 63.200 -0.206 0.000 0.829 97 S HN 0.051 nan 8.310 nan 0.000 0.530 98 D N 1.494 121.552 120.400 -0.571 0.000 2.198 98 D HA 0.618 5.258 4.640 0.001 0.000 0.245 98 D C -1.327 174.604 176.300 -0.615 0.000 1.079 98 D CA -0.191 53.513 54.000 -0.493 0.000 0.854 98 D CB 0.762 41.412 40.800 -0.249 0.000 1.148 98 D HN 0.154 nan 8.370 nan 0.000 0.456 99 F N 2.395 122.252 119.950 -0.155 0.000 2.508 99 F HA 0.453 4.980 4.527 0.000 0.000 0.325 99 F C -1.607 174.035 175.800 -0.262 0.000 1.090 99 F CA -2.023 55.781 58.000 -0.326 0.000 0.945 99 F CB 1.041 39.905 39.000 -0.226 0.000 1.156 99 F HN 0.105 nan 8.300 nan 0.000 0.463 100 P HA 0.508 nan 4.420 nan 0.000 0.281 100 P C -0.962 176.338 177.300 -0.001 0.000 1.281 100 P CA -0.514 62.557 63.100 -0.049 0.000 0.811 100 P CB 1.005 32.684 31.700 -0.034 0.000 1.154 101 A N 0.928 123.756 122.820 0.012 0.000 2.327 101 A HA 0.482 4.803 4.320 0.001 0.000 0.255 101 A C 0.331 177.930 177.584 0.025 0.000 1.099 101 A CA -0.059 51.986 52.037 0.013 0.000 0.801 101 A CB -0.017 18.989 19.000 0.010 0.000 1.062 101 A HN 0.671 nan 8.150 nan 0.000 0.496 102 R N -0.430 120.075 120.500 0.008 0.000 2.604 102 R HA 0.522 4.862 4.340 0.001 0.000 0.270 102 R C -1.611 174.671 176.300 -0.030 0.000 1.052 102 R CA -0.206 55.896 56.100 0.005 0.000 0.902 102 R CB 1.825 32.122 30.300 -0.004 0.000 1.233 102 R HN 0.765 nan 8.270 nan 0.000 0.455 103 S N 1.212 116.877 115.700 -0.058 0.000 2.542 103 S HA 0.855 5.325 4.470 0.001 0.000 0.293 103 S C -1.403 173.111 174.600 -0.144 0.000 1.089 103 S CA -0.729 57.413 58.200 -0.097 0.000 0.961 103 S CB 1.989 65.128 63.200 -0.101 0.000 1.062 103 S HN 0.694 nan 8.310 nan 0.000 0.483 104 A N 1.683 124.413 122.820 -0.151 0.000 2.393 104 A HA 0.899 5.220 4.320 0.001 0.000 0.306 104 A C -0.597 176.881 177.584 -0.176 0.000 1.050 104 A CA -0.838 51.098 52.037 -0.168 0.000 0.724 104 A CB 1.053 19.999 19.000 -0.090 0.000 1.248 104 A HN 1.343 nan 8.150 nan 0.000 0.424 105 V N -0.739 119.081 119.914 -0.157 0.000 3.188 105 V HA 0.753 4.873 4.120 0.001 0.000 0.305 105 V C -0.684 175.397 176.094 -0.021 0.000 1.232 105 V CA -0.786 61.468 62.300 -0.077 0.000 1.043 105 V CB 1.712 33.522 31.823 -0.021 0.000 1.068 105 V HN 0.976 nan 8.190 nan 0.000 0.439 106 E N 1.310 121.508 120.200 -0.004 0.000 2.134 106 E HA 0.616 4.966 4.350 0.001 0.000 0.278 106 E C -0.476 176.153 176.600 0.049 0.000 0.959 106 E CA -0.726 55.685 56.400 0.019 0.000 0.783 106 E CB 1.889 31.587 29.700 -0.003 0.000 1.095 106 E HN 1.056 nan 8.360 nan 0.000 0.399 107 V N 1.583 121.539 119.914 0.070 0.000 2.837 107 V HA 0.540 4.660 4.120 0.001 0.000 0.310 107 V C 1.228 177.332 176.094 0.017 0.000 1.059 107 V CA 0.187 62.519 62.300 0.054 0.000 1.004 107 V CB 1.256 33.107 31.823 0.046 0.000 1.045 107 V HN 0.838 nan 8.190 nan 0.000 0.465 108 A N 2.094 124.916 122.820 0.003 0.000 1.917 108 A HA 0.010 4.330 4.320 0.001 0.000 0.219 108 A C 1.348 178.928 177.584 -0.006 0.000 1.182 108 A CA 2.056 54.091 52.037 -0.003 0.000 0.633 108 A CB -0.297 18.697 19.000 -0.009 0.000 0.819 108 A HN 1.045 nan 8.150 nan 0.000 0.448 109 R N -2.387 118.104 120.500 -0.015 0.000 2.728 109 R HA 0.555 4.895 4.340 0.001 0.000 0.259 109 R C -2.226 174.053 176.300 -0.035 0.000 1.057 109 R CA -0.579 55.510 56.100 -0.018 0.000 0.908 109 R CB 0.540 30.829 30.300 -0.018 0.000 1.259 109 R HN 0.239 nan 8.270 nan 0.000 0.472 110 L N 3.455 124.663 121.223 -0.026 0.000 2.341 110 L HA 0.637 4.978 4.340 0.001 0.000 0.267 110 L C -2.141 174.713 176.870 -0.025 0.000 1.009 110 L CA -2.495 52.324 54.840 -0.037 0.000 0.819 110 L CB 2.267 44.316 42.059 -0.017 0.000 1.323 110 L HN 0.551 nan 8.230 nan 0.000 0.425 111 P HA -0.016 nan 4.420 nan 0.000 0.264 111 P C -0.331 176.968 177.300 -0.000 0.000 1.179 111 P CA 0.192 63.282 63.100 -0.016 0.000 0.763 111 P CB 0.259 31.949 31.700 -0.017 0.000 0.806 112 K N 1.296 121.699 120.400 0.005 0.000 3.363 112 K HA -0.306 4.015 4.320 0.001 0.000 0.313 112 K C 0.137 176.743 176.600 0.010 0.000 1.259 112 K CA 1.183 57.476 56.287 0.011 0.000 0.942 112 K CB -1.431 31.079 32.500 0.018 0.000 1.229 112 K HN 0.593 nan 8.250 nan 0.000 0.440 113 D N -1.514 118.890 120.400 0.006 0.000 3.090 113 D HA -0.147 4.493 4.640 0.001 0.000 0.215 113 D C 0.430 176.737 176.300 0.012 0.000 1.140 113 D CA 1.256 55.260 54.000 0.007 0.000 0.937 113 D CB -1.679 39.126 40.800 0.008 0.000 1.108 113 D HN 0.363 nan 8.370 nan 0.000 0.420 114 V N -1.619 118.304 119.914 0.016 0.000 3.566 114 V HA 0.061 4.181 4.120 0.001 0.000 0.301 114 V C 1.645 177.753 176.094 0.023 0.000 1.105 114 V CA 0.245 62.559 62.300 0.023 0.000 1.142 114 V CB 0.781 32.623 31.823 0.031 0.000 1.107 114 V HN -0.025 nan 8.190 nan 0.000 0.481 115 K N 0.316 120.733 120.400 0.029 0.000 2.314 115 K HA 0.385 4.705 4.320 0.001 0.000 0.198 115 K C -0.066 176.541 176.600 0.011 0.000 1.045 115 K CA 0.716 57.017 56.287 0.023 0.000 0.988 115 K CB 0.336 32.855 32.500 0.033 0.000 0.783 115 K HN 0.665 nan 8.250 nan 0.000 0.484 116 I N 0.615 121.201 120.570 0.027 0.000 2.649 116 I HA 0.135 4.305 4.170 0.001 0.000 0.289 116 I C -1.968 174.192 176.117 0.071 0.000 1.222 116 I CA -0.582 60.727 61.300 0.014 0.000 1.046 116 I CB 2.144 40.152 38.000 0.013 0.000 1.272 116 I HN -0.076 nan 8.210 nan 0.000 0.425 117 E N 7.527 127.795 120.200 0.113 0.000 2.222 117 E HA 0.692 5.043 4.350 0.001 0.000 0.267 117 E C -1.692 175.063 176.600 0.259 0.000 0.884 117 E CA -0.650 55.858 56.400 0.180 0.000 0.764 117 E CB 1.618 31.415 29.700 0.162 0.000 1.169 117 E HN 0.636 nan 8.360 nan 0.000 0.413 118 I N 3.947 124.664 120.570 0.245 0.000 2.447 118 I HA 0.226 4.397 4.170 0.001 0.000 0.287 118 I C -0.528 175.739 176.117 0.249 0.000 1.023 118 I CA -0.726 60.727 61.300 0.255 0.000 1.083 118 I CB 1.861 40.051 38.000 0.317 0.000 1.245 118 I HN 0.572 nan 8.210 nan 0.000 0.434 119 E N 7.218 127.565 120.200 0.244 0.000 2.175 119 E HA 0.615 4.966 4.350 0.001 0.000 0.278 119 E C -1.156 175.551 176.600 0.179 0.000 0.969 119 E CA -0.735 55.795 56.400 0.217 0.000 0.796 119 E CB 2.237 32.097 29.700 0.266 0.000 1.104 119 E HN 0.413 nan 8.360 nan 0.000 0.395 120 V N 1.443 121.450 119.914 0.156 0.000 2.815 120 V HA 0.708 4.829 4.120 0.001 0.000 0.314 120 V C -0.601 175.514 176.094 0.034 0.000 1.064 120 V CA -0.944 61.430 62.300 0.124 0.000 0.952 120 V CB 1.334 33.248 31.823 0.152 0.000 1.020 120 V HN 0.782 nan 8.190 nan 0.000 0.439 121 I N 3.063 123.612 120.570 -0.035 0.000 2.466 121 I HA 0.841 5.012 4.170 0.001 0.000 0.289 121 I C 0.084 176.112 176.117 -0.147 0.000 1.026 121 I CA -0.616 60.553 61.300 -0.218 0.000 1.078 121 I CB 1.880 39.647 38.000 -0.388 0.000 1.249 121 I HN 1.026 nan 8.210 nan 0.000 0.429 122 A N 4.872 127.593 122.820 -0.165 0.000 2.386 122 A HA 0.596 4.916 4.320 0.001 0.000 0.311 122 A C -0.774 176.765 177.584 -0.075 0.000 1.068 122 A CA -0.589 51.406 52.037 -0.069 0.000 0.743 122 A CB 1.513 20.488 19.000 -0.043 0.000 1.258 122 A HN 0.738 nan 8.150 nan 0.000 0.429 123 E N 2.066 122.262 120.200 -0.007 0.000 2.289 123 E HA 0.368 4.718 4.350 0.001 0.000 0.278 123 E C -0.863 175.705 176.600 -0.054 0.000 1.032 123 E CA -0.693 55.703 56.400 -0.007 0.000 0.854 123 E CB 0.430 30.164 29.700 0.058 0.000 1.046 123 E HN 0.482 nan 8.360 nan 0.000 0.409 124 L N 5.116 126.288 121.223 -0.086 0.000 2.525 124 L HA 0.047 4.387 4.340 0.001 0.000 0.278 124 L C 0.757 177.463 176.870 -0.273 0.000 1.218 124 L CA 0.721 55.474 54.840 -0.145 0.000 0.878 124 L CB -0.271 41.736 42.059 -0.087 0.000 1.127 124 L HN 0.663 nan 8.230 nan 0.000 0.492 125 I N 0.000 120.317 120.570 -0.422 0.000 2.984 125 I HA 0.000 4.170 4.170 0.001 0.000 0.288 125 I CA 0.000 60.989 61.300 -0.518 0.000 1.566 125 I CB 0.000 37.780 38.000 -0.367 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494