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 3g0s_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMFTGSIV ALVTPMDEKG NVSRSCLKKL IDYHVANGTS AIVSVGTTGE DATA SEQUENCE SATLSHDEHG DVVMMTLELA DGRIPVIAGT GANATAEAIS LTQRFNDSGI DATA SEQUENCE VGCLTVTPYY NRPTQEGLFQ HFKAIAEHTD LPQILYNVPS RTGCDMLPET DATA SEQUENCE VGRLAEIKNI IAIKEATGNL TRVHQIKELV SDDFILLSGD DASALDFMQL DATA SEQUENCE GGHGVISVTA NVAAREMADM CKLAAEGQFA EARAINQRLM PLHNKLFVEP DATA SEQUENCE NPIPVKWACK ALGLVATDTL RLPMTPITDH GRDIVKAALQ HAGLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 -2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 -2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 -1 N N 2.874 121.577 118.700 0.006 0.000 2.268 -1 N HA 0.500 5.240 4.740 -0.000 0.000 0.204 -1 N C 1.258 176.765 175.510 -0.004 0.000 1.124 -1 N CA 0.592 53.675 53.050 0.055 0.000 0.838 -1 N CB 0.094 38.609 38.487 0.047 0.000 0.994 -1 N HN 0.682 nan 8.380 nan 0.000 0.489 0 A N 1.319 124.100 122.820 -0.065 0.000 2.019 0 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 0 A C 2.103 179.590 177.584 -0.161 0.000 1.164 0 A CA 1.446 53.434 52.037 -0.082 0.000 0.644 0 A CB -0.572 18.384 19.000 -0.073 0.000 0.805 0 A HN 0.465 nan 8.150 nan 0.000 0.449 1 M N -2.403 117.005 119.600 -0.320 0.000 2.549 1 M HA 0.121 4.601 4.480 -0.000 0.000 0.260 1 M C 0.061 175.969 176.300 -0.654 0.000 1.076 1 M CA 1.474 56.457 55.300 -0.529 0.000 1.090 1 M CB -1.201 30.964 32.600 -0.725 0.000 1.418 1 M HN 0.233 nan 8.290 nan 0.000 0.486 2 F N 1.377 121.288 119.950 -0.065 0.000 2.735 2 F HA 0.341 4.868 4.527 -0.000 0.000 0.308 2 F C 0.877 176.639 175.800 -0.062 0.000 1.112 2 F CA -0.414 57.539 58.000 -0.078 0.000 1.235 2 F CB -0.193 38.746 39.000 -0.102 0.000 1.027 2 F HN 0.233 nan 8.300 nan 0.000 0.528 3 T N -3.416 111.180 114.554 0.071 0.000 2.838 3 T HA 0.804 5.154 4.350 -0.000 0.000 0.292 3 T C 0.451 175.175 174.700 0.039 0.000 1.113 3 T CA -0.371 61.775 62.100 0.076 0.000 1.008 3 T CB 1.737 70.651 68.868 0.077 0.000 1.259 3 T HN 0.544 nan 8.240 nan 0.000 0.520 4 G N 0.845 109.680 108.800 0.058 0.000 2.525 4 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.248 4 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.248 4 G C 0.051 174.965 174.900 0.024 0.000 1.238 4 G CA -0.013 45.109 45.100 0.037 0.000 0.926 4 G HN 1.724 nan 8.290 nan 0.000 0.574 5 S N 0.120 115.826 115.700 0.010 0.000 2.411 5 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 5 S C 0.191 174.778 174.600 -0.022 0.000 1.115 5 S CA -0.564 57.639 58.200 0.005 0.000 1.071 5 S CB -0.364 62.849 63.200 0.022 0.000 0.967 5 S HN 0.631 nan 8.310 nan 0.000 0.488 6 I N 4.995 125.543 120.570 -0.037 0.000 2.378 6 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 6 I C 0.007 176.069 176.117 -0.092 0.000 0.992 6 I CA -0.866 60.391 61.300 -0.071 0.000 1.154 6 I CB 1.866 39.831 38.000 -0.058 0.000 1.315 6 I HN 0.310 nan 8.210 nan 0.000 0.448 7 V N 6.672 126.491 119.914 -0.159 0.000 2.498 7 V HA 0.498 4.617 4.120 -0.000 0.000 0.279 7 V C 0.614 176.620 176.094 -0.147 0.000 1.048 7 V CA -0.341 61.851 62.300 -0.181 0.000 0.967 7 V CB 1.427 32.988 31.823 -0.438 0.000 0.988 7 V HN 0.842 nan 8.190 nan 0.000 0.473 8 A N 7.640 130.409 122.820 -0.084 0.000 2.807 8 A HA 0.459 4.779 4.320 -0.000 0.000 0.307 8 A C -0.328 177.227 177.584 -0.047 0.000 1.532 8 A CA -0.331 51.669 52.037 -0.062 0.000 1.215 8 A CB -0.424 18.560 19.000 -0.027 0.000 1.127 8 A HN 0.892 nan 8.150 nan 0.000 0.543 9 L N 4.045 125.225 121.223 -0.072 0.000 2.410 9 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 9 L C 0.638 177.498 176.870 -0.017 0.000 1.152 9 L CA 0.276 55.087 54.840 -0.049 0.000 0.855 9 L CB 0.950 42.967 42.059 -0.070 0.000 1.129 9 L HN 0.628 nan 8.230 nan 0.000 0.463 10 V N 2.209 122.126 119.914 0.006 0.000 2.999 10 V HA 0.218 4.337 4.120 -0.000 0.000 0.307 10 V C 0.378 176.468 176.094 -0.006 0.000 1.084 10 V CA -0.352 61.947 62.300 -0.001 0.000 1.155 10 V CB 0.187 32.011 31.823 0.001 0.000 0.975 10 V HN 0.866 nan 8.190 nan 0.000 0.490 11 T N 7.050 121.596 114.554 -0.014 0.000 2.811 11 T HA 0.384 4.734 4.350 -0.000 0.000 0.309 11 T C -2.298 172.395 174.700 -0.011 0.000 1.005 11 T CA -0.632 61.459 62.100 -0.016 0.000 0.955 11 T CB 0.708 69.560 68.868 -0.027 0.000 0.970 11 T HN 0.841 nan 8.240 nan 0.000 0.496 12 P HA 0.323 nan 4.420 nan 0.000 0.275 12 P C -0.783 176.511 177.300 -0.010 0.000 1.227 12 P CA -0.404 62.689 63.100 -0.013 0.000 0.781 12 P CB 0.782 32.472 31.700 -0.016 0.000 0.906 13 M N 1.681 121.275 119.600 -0.009 0.000 2.591 13 M HA 0.285 4.765 4.480 -0.000 0.000 0.306 13 M C 0.367 176.664 176.300 -0.006 0.000 1.190 13 M CA -0.814 54.483 55.300 -0.005 0.000 0.889 13 M CB 1.921 34.521 32.600 -0.001 0.000 1.728 13 M HN 0.335 nan 8.290 nan 0.000 0.458 14 D N 0.483 120.881 120.400 -0.004 0.000 2.414 14 D HA 0.081 4.720 4.640 -0.000 0.000 0.259 14 D C 0.332 176.632 176.300 0.001 0.000 1.269 14 D CA -0.122 53.876 54.000 -0.003 0.000 1.028 14 D CB 0.517 41.316 40.800 -0.002 0.000 1.093 14 D HN 0.582 nan 8.370 nan 0.000 0.545 15 E N -1.246 118.955 120.200 0.002 0.000 2.347 15 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 15 E C 1.238 177.842 176.600 0.007 0.000 1.008 15 E CA 0.829 57.233 56.400 0.006 0.000 0.852 15 E CB -0.098 29.605 29.700 0.006 0.000 0.783 15 E HN 0.420 nan 8.360 nan 0.000 0.505 16 K N -0.669 119.734 120.400 0.006 0.000 2.404 16 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 16 K C 0.857 177.462 176.600 0.008 0.000 1.023 16 K CA 0.493 56.784 56.287 0.007 0.000 1.094 16 K CB 0.645 33.149 32.500 0.006 0.000 0.841 16 K HN 0.216 nan 8.250 nan 0.000 0.523 17 G N 1.868 110.672 108.800 0.007 0.000 2.159 17 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 17 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 17 G C -0.317 174.587 174.900 0.006 0.000 0.977 17 G CA -0.348 44.756 45.100 0.007 0.000 0.652 17 G HN 0.249 nan 8.290 nan 0.000 0.531 18 N N 0.261 118.965 118.700 0.006 0.000 2.530 18 N HA 0.357 5.097 4.740 -0.000 0.000 0.273 18 N C 0.765 176.277 175.510 0.003 0.000 1.173 18 N CA -0.149 52.904 53.050 0.006 0.000 0.967 18 N CB 1.587 40.077 38.487 0.006 0.000 1.109 18 N HN 0.102 nan 8.380 nan 0.000 0.453 19 V N 1.272 121.188 119.914 0.004 0.000 2.599 19 V HA -0.057 4.063 4.120 -0.000 0.000 0.300 19 V C 0.992 177.086 176.094 0.001 0.000 1.034 19 V CA 0.232 62.532 62.300 0.001 0.000 1.115 19 V CB 0.789 32.613 31.823 0.002 0.000 0.934 19 V HN 0.630 nan 8.190 nan 0.000 0.485 20 S N 4.760 120.459 115.700 -0.003 0.000 2.423 20 S HA 0.303 4.772 4.470 -0.000 0.000 0.317 20 S C 1.041 175.639 174.600 -0.003 0.000 1.065 20 S CA -0.652 57.546 58.200 -0.004 0.000 1.111 20 S CB 0.288 63.482 63.200 -0.009 0.000 0.968 20 S HN 0.752 nan 8.310 nan 0.000 0.474 21 R N 3.282 123.782 120.500 -0.000 0.000 2.075 21 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 21 R C 2.081 178.381 176.300 0.000 0.000 1.126 21 R CA 1.899 58.000 56.100 0.002 0.000 0.963 21 R CB -0.408 29.894 30.300 0.004 0.000 0.858 21 R HN 0.634 nan 8.270 nan 0.000 0.435 22 S N -0.247 115.451 115.700 -0.004 0.000 2.370 22 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 22 S C 2.037 176.631 174.600 -0.010 0.000 1.033 22 S CA 1.371 59.567 58.200 -0.007 0.000 1.011 22 S CB -0.247 62.947 63.200 -0.010 0.000 0.852 22 S HN 0.510 nan 8.310 nan 0.000 0.457 23 C N 0.684 119.976 119.300 -0.013 0.000 2.446 23 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 23 C C 2.457 177.444 174.990 -0.006 0.000 1.275 23 C CA 0.210 59.217 59.018 -0.019 0.000 1.727 23 C CB -1.324 26.401 27.740 -0.025 0.000 2.010 23 C HN 0.489 nan 8.230 nan 0.000 0.486 24 L N 1.735 122.959 121.223 0.003 0.000 2.083 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 24 L C 2.488 179.373 176.870 0.025 0.000 1.083 24 L CA 1.854 56.704 54.840 0.016 0.000 0.752 24 L CB -0.837 41.229 42.059 0.011 0.000 0.899 24 L HN 0.335 nan 8.230 nan 0.000 0.433 25 K N -0.421 119.989 120.400 0.015 0.000 2.032 25 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 25 K C 2.312 178.926 176.600 0.025 0.000 1.048 25 K CA 1.987 58.285 56.287 0.018 0.000 0.927 25 K CB -0.152 32.353 32.500 0.008 0.000 0.712 25 K HN 0.243 nan 8.250 nan 0.000 0.441 26 K N 0.653 121.060 120.400 0.012 0.000 2.032 26 K HA -0.132 4.187 4.320 -0.000 0.000 0.209 26 K C 2.139 178.763 176.600 0.040 0.000 1.048 26 K CA 1.526 57.818 56.287 0.008 0.000 0.927 26 K CB -0.143 32.340 32.500 -0.027 0.000 0.712 26 K HN 0.143 nan 8.250 nan 0.000 0.441 27 L N 0.597 121.850 121.223 0.050 0.000 2.012 27 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 27 L C 2.413 179.426 176.870 0.238 0.000 1.073 27 L CA 1.392 56.312 54.840 0.134 0.000 0.748 27 L CB -0.420 41.721 42.059 0.137 0.000 0.891 27 L HN 0.256 nan 8.230 nan 0.000 0.431 28 I N -0.445 120.222 120.570 0.161 0.000 2.202 28 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 28 I C 2.156 178.336 176.117 0.106 0.000 1.091 28 I CA 1.159 62.545 61.300 0.144 0.000 1.368 28 I CB -0.436 37.607 38.000 0.071 0.000 1.058 28 I HN 0.250 nan 8.210 nan 0.000 0.410 29 D N 0.225 120.668 120.400 0.072 0.000 2.133 29 D HA -0.265 4.375 4.640 -0.000 0.000 0.195 29 D C 1.915 178.243 176.300 0.046 0.000 0.997 29 D CA 1.464 55.492 54.000 0.046 0.000 0.840 29 D CB -0.479 40.343 40.800 0.036 0.000 0.947 29 D HN 0.373 nan 8.370 nan 0.000 0.452 30 Y N 1.392 121.639 120.300 -0.089 0.000 2.128 30 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 30 Y C 2.385 178.139 175.900 -0.243 0.000 1.154 30 Y CA 1.834 59.822 58.100 -0.187 0.000 1.149 30 Y CB -0.419 37.882 38.460 -0.265 0.000 0.976 30 Y HN 0.161 nan 8.280 nan 0.000 0.505 31 H N -1.189 117.796 119.070 -0.140 0.000 2.357 31 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 31 H C 2.542 177.767 175.328 -0.172 0.000 1.082 31 H CA 1.693 57.604 56.048 -0.228 0.000 1.342 31 H CB -0.565 29.142 29.762 -0.091 0.000 1.389 31 H HN 0.330 nan 8.280 nan 0.000 0.511 32 V N 1.311 121.221 119.914 -0.006 0.000 2.332 32 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 32 V C 2.751 178.804 176.094 -0.069 0.000 1.055 32 V CA 1.786 64.067 62.300 -0.030 0.000 1.038 32 V CB -0.985 30.829 31.823 -0.014 0.000 0.651 32 V HN 0.459 nan 8.190 nan 0.000 0.450 33 A N -0.646 122.115 122.820 -0.098 0.000 2.119 33 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 33 A C 1.684 179.185 177.584 -0.138 0.000 1.153 33 A CA 1.260 53.239 52.037 -0.097 0.000 0.692 33 A CB -0.291 18.669 19.000 -0.068 0.000 0.799 33 A HN 0.602 nan 8.150 nan 0.000 0.458 34 N N -1.419 117.150 118.700 -0.219 0.000 2.291 34 N HA 0.223 4.963 4.740 -0.000 0.000 0.244 34 N C 0.782 176.199 175.510 -0.156 0.000 1.216 34 N CA 0.767 53.675 53.050 -0.237 0.000 0.879 34 N CB 1.092 39.290 38.487 -0.481 0.000 1.167 34 N HN 0.512 nan 8.380 nan 0.000 0.515 35 G N 0.829 109.567 108.800 -0.103 0.000 2.157 35 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 35 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 35 G C 0.202 175.076 174.900 -0.044 0.000 0.979 35 G CA 0.180 45.242 45.100 -0.063 0.000 0.650 35 G HN 0.269 nan 8.290 nan 0.000 0.529 36 T N 1.518 116.053 114.554 -0.031 0.000 2.902 36 T HA 0.396 4.746 4.350 -0.000 0.000 0.301 36 T C 1.660 176.335 174.700 -0.043 0.000 1.012 36 T CA 0.639 62.736 62.100 -0.006 0.000 1.151 36 T CB 1.429 70.341 68.868 0.074 0.000 0.946 36 T HN 0.232 nan 8.240 nan 0.000 0.542 37 S N 1.874 117.541 115.700 -0.055 0.000 2.387 37 S HA 0.273 4.743 4.470 -0.000 0.000 0.226 37 S C 0.952 175.485 174.600 -0.112 0.000 1.026 37 S CA 0.621 58.774 58.200 -0.078 0.000 0.972 37 S CB 0.030 63.188 63.200 -0.069 0.000 0.814 37 S HN 0.978 nan 8.310 nan 0.000 0.477 38 A N -0.073 122.678 122.820 -0.115 0.000 2.601 38 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 38 A C -1.746 175.752 177.584 -0.144 0.000 1.075 38 A CA -0.732 51.225 52.037 -0.133 0.000 0.671 38 A CB 0.746 19.655 19.000 -0.151 0.000 1.277 38 A HN 0.183 nan 8.150 nan 0.000 0.417 39 I N 1.196 121.682 120.570 -0.141 0.000 2.389 39 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 39 I C -0.634 175.410 176.117 -0.122 0.000 0.999 39 I CA -0.953 60.251 61.300 -0.161 0.000 1.129 39 I CB 1.912 39.825 38.000 -0.145 0.000 1.288 39 I HN 0.355 nan 8.210 nan 0.000 0.444 40 V N 5.296 125.139 119.914 -0.118 0.000 2.432 40 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 40 V C 0.347 176.387 176.094 -0.089 0.000 1.046 40 V CA -0.062 62.182 62.300 -0.093 0.000 0.945 40 V CB 1.359 33.129 31.823 -0.089 0.000 0.992 40 V HN 0.764 nan 8.190 nan 0.000 0.471 41 S N 3.999 119.646 115.700 -0.089 0.000 2.456 41 S HA 0.492 4.962 4.470 -0.000 0.000 0.316 41 S C 0.036 174.594 174.600 -0.071 0.000 1.089 41 S CA -0.408 57.742 58.200 -0.082 0.000 1.101 41 S CB 0.987 64.127 63.200 -0.099 0.000 0.995 41 S HN 1.123 nan 8.310 nan 0.000 0.468 42 V N 3.662 123.535 119.914 -0.069 0.000 5.658 42 V HA -0.192 3.928 4.120 -0.000 0.000 0.312 42 V C 1.078 177.146 176.094 -0.043 0.000 0.480 42 V CA 1.109 63.349 62.300 -0.100 0.000 0.684 42 V CB -2.595 29.122 31.823 -0.177 0.000 0.426 42 V HN 0.973 nan 8.190 nan 0.000 1.241 43 G N -0.003 108.792 108.800 -0.009 0.000 2.509 43 G HA2 0.432 4.392 3.960 -0.000 0.000 0.269 43 G HA3 0.432 4.392 3.960 -0.000 0.000 0.269 43 G C 0.980 175.917 174.900 0.062 0.000 1.416 43 G CA 0.472 45.602 45.100 0.051 0.000 1.052 43 G HN 0.386 nan 8.290 nan 0.000 0.542 44 T N 0.061 114.689 114.554 0.124 0.000 2.720 44 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 44 T C 2.537 177.278 174.700 0.069 0.000 1.037 44 T CA 2.052 64.225 62.100 0.121 0.000 1.144 44 T CB -0.406 68.593 68.868 0.218 0.000 0.864 44 T HN 0.403 nan 8.240 nan 0.000 0.444 45 T N 0.851 115.440 114.554 0.058 0.000 3.023 45 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 45 T C 1.963 176.667 174.700 0.007 0.000 1.093 45 T CA 0.888 63.007 62.100 0.033 0.000 1.129 45 T CB -0.317 68.569 68.868 0.029 0.000 0.899 45 T HN 0.488 nan 8.240 nan 0.000 0.491 46 G N 0.852 109.650 108.800 -0.004 0.000 3.124 46 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 46 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 46 G C 0.098 174.975 174.900 -0.038 0.000 1.181 46 G CA -0.283 44.802 45.100 -0.026 0.000 0.803 46 G HN 0.557 nan 8.290 nan 0.000 0.529 47 E N -0.145 120.042 120.200 -0.021 0.000 2.389 47 E HA -0.281 4.069 4.350 -0.000 0.000 0.243 47 E C 1.874 178.442 176.600 -0.053 0.000 1.154 47 E CA 0.201 56.586 56.400 -0.024 0.000 0.723 47 E CB -1.501 28.189 29.700 -0.017 0.000 1.261 47 E HN 0.641 nan 8.360 nan 0.000 0.390 48 S N -0.718 114.942 115.700 -0.066 0.000 2.380 48 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 48 S C 2.146 176.768 174.600 0.036 0.000 1.043 48 S CA 1.201 59.338 58.200 -0.106 0.000 1.038 48 S CB -0.223 62.993 63.200 0.027 0.000 0.872 48 S HN 0.568 nan 8.310 nan 0.000 0.456 49 A N 1.777 124.610 122.820 0.021 0.000 1.978 49 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 49 A C 2.406 180.019 177.584 0.049 0.000 1.170 49 A CA 2.003 54.053 52.037 0.021 0.000 0.636 49 A CB -1.165 17.810 19.000 -0.041 0.000 0.810 49 A HN 0.863 nan 8.150 nan 0.000 0.448 50 T N -3.843 110.729 114.554 0.031 0.000 3.085 50 T HA 0.521 4.870 4.350 -0.000 0.000 0.264 50 T C 0.028 174.753 174.700 0.041 0.000 1.019 50 T CA -0.371 61.749 62.100 0.033 0.000 0.910 50 T CB -0.189 68.688 68.868 0.015 0.000 1.059 50 T HN -0.009 nan 8.240 nan 0.000 0.542 51 L N 3.627 124.876 121.223 0.042 0.000 2.292 51 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 51 L C 0.826 177.809 176.870 0.189 0.000 1.065 51 L CA -0.214 54.658 54.840 0.054 0.000 0.806 51 L CB 1.443 43.462 42.059 -0.066 0.000 1.175 51 L HN 0.379 nan 8.230 nan 0.000 0.431 52 S N 1.034 116.832 115.700 0.164 0.000 2.580 52 S HA -0.043 4.427 4.470 -0.000 0.000 0.266 52 S C 1.371 176.152 174.600 0.301 0.000 1.354 52 S CA 0.320 58.638 58.200 0.197 0.000 1.008 52 S CB 0.151 63.432 63.200 0.134 0.000 0.898 52 S HN 0.795 nan 8.310 nan 0.000 0.555 53 H N 0.973 120.102 119.070 0.099 0.000 2.292 53 H HA -0.189 4.367 4.556 0.000 0.000 0.292 53 H C 1.300 176.672 175.328 0.072 0.000 1.100 53 H CA 2.837 58.891 56.048 0.010 0.000 1.238 53 H CB -0.445 29.293 29.762 -0.041 0.000 1.355 53 H HN 0.735 nan 8.280 nan 0.000 0.484 54 D N 0.049 120.519 120.400 0.117 0.000 2.097 54 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 54 D C 2.188 178.516 176.300 0.047 0.000 0.984 54 D CA 1.412 55.435 54.000 0.038 0.000 0.826 54 D CB -0.342 40.507 40.800 0.082 0.000 0.973 54 D HN 0.617 nan 8.370 nan 0.000 0.460 55 E N -0.378 119.879 120.200 0.095 0.000 2.085 55 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 55 E C 1.978 178.638 176.600 0.100 0.000 0.994 55 E CA 0.915 57.365 56.400 0.083 0.000 0.801 55 E CB -0.129 29.613 29.700 0.069 0.000 0.743 55 E HN 0.422 nan 8.360 nan 0.000 0.453 56 H N -0.406 118.682 119.070 0.030 0.000 2.292 56 H HA -0.164 4.392 4.556 -0.000 0.000 0.292 56 H C 2.142 177.556 175.328 0.143 0.000 1.100 56 H CA 1.817 57.909 56.048 0.073 0.000 1.238 56 H CB -0.675 29.116 29.762 0.049 0.000 1.355 56 H HN 0.269 nan 8.280 nan 0.000 0.484 57 G N -0.481 108.418 108.800 0.164 0.000 2.453 57 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.215 57 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.215 57 G C 1.524 176.526 174.900 0.169 0.000 1.201 57 G CA 1.099 46.269 45.100 0.116 0.000 0.784 57 G HN 0.447 nan 8.290 nan 0.000 0.545 58 D N -0.173 120.281 120.400 0.090 0.000 2.117 58 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 58 D C 2.614 178.957 176.300 0.072 0.000 0.987 58 D CA 0.884 54.927 54.000 0.072 0.000 0.829 58 D CB -0.156 40.672 40.800 0.046 0.000 0.961 58 D HN 0.156 nan 8.370 nan 0.000 0.460 59 V N -0.272 119.681 119.914 0.065 0.000 2.453 59 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 59 V C 2.605 178.719 176.094 0.034 0.000 1.048 59 V CA 1.048 63.369 62.300 0.034 0.000 1.049 59 V CB -0.213 31.610 31.823 0.002 0.000 0.672 59 V HN 0.130 nan 8.190 nan 0.000 0.457 60 V N -0.416 119.539 119.914 0.068 0.000 2.295 60 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 60 V C 2.532 178.647 176.094 0.036 0.000 1.049 60 V CA 1.888 64.193 62.300 0.009 0.000 1.024 60 V CB -0.596 31.183 31.823 -0.074 0.000 0.648 60 V HN 0.402 nan 8.190 nan 0.000 0.447 61 M N -1.282 118.392 119.600 0.123 0.000 2.117 61 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 61 M C 2.207 178.537 176.300 0.049 0.000 1.065 61 M CA 1.793 57.151 55.300 0.097 0.000 1.114 61 M CB -1.145 31.526 32.600 0.118 0.000 1.361 61 M HN 0.322 nan 8.290 nan 0.000 0.408 62 M N -0.156 119.469 119.600 0.042 0.000 2.106 62 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 62 M C 1.863 178.171 176.300 0.013 0.000 1.068 62 M CA 1.803 57.118 55.300 0.024 0.000 1.100 62 M CB -0.220 32.392 32.600 0.021 0.000 1.351 62 M HN 0.264 nan 8.290 nan 0.000 0.404 63 T N 0.585 115.142 114.554 0.004 0.000 2.857 63 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 63 T C 1.520 176.211 174.700 -0.013 0.000 1.048 63 T CA 1.023 63.118 62.100 -0.009 0.000 1.139 63 T CB -0.208 68.644 68.868 -0.027 0.000 0.874 63 T HN 0.265 nan 8.240 nan 0.000 0.455 64 L N 1.397 122.611 121.223 -0.014 0.000 2.056 64 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 64 L C 2.295 179.164 176.870 -0.002 0.000 1.078 64 L CA 1.772 56.604 54.840 -0.015 0.000 0.749 64 L CB -0.547 41.507 42.059 -0.009 0.000 0.901 64 L HN 0.246 nan 8.230 nan 0.000 0.433 65 E N -0.790 119.415 120.200 0.008 0.000 2.077 65 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 65 E C 2.251 178.854 176.600 0.005 0.000 0.989 65 E CA 1.448 57.854 56.400 0.010 0.000 0.800 65 E CB -0.226 29.483 29.700 0.015 0.000 0.746 65 E HN 0.469 nan 8.360 nan 0.000 0.452 66 L N 0.346 121.573 121.223 0.005 0.000 2.156 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 66 L C 2.487 179.360 176.870 0.004 0.000 1.095 66 L CA 0.649 55.492 54.840 0.006 0.000 0.770 66 L CB -0.302 41.763 42.059 0.010 0.000 0.914 66 L HN 0.138 nan 8.230 nan 0.000 0.439 67 A N -0.676 122.143 122.820 -0.002 0.000 1.972 67 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 67 A C 1.167 178.745 177.584 -0.009 0.000 1.169 67 A CA 1.371 53.404 52.037 -0.007 0.000 0.635 67 A CB -0.446 18.542 19.000 -0.020 0.000 0.810 67 A HN 0.537 nan 8.150 nan 0.000 0.446 68 D N -2.906 117.490 120.400 -0.008 0.000 2.701 68 D HA -0.129 4.510 4.640 -0.000 0.000 0.235 68 D C 0.925 177.217 176.300 -0.012 0.000 1.155 68 D CA 1.862 55.858 54.000 -0.007 0.000 0.649 68 D CB -1.587 39.211 40.800 -0.004 0.000 1.050 68 D HN 1.432 nan 8.370 nan 0.000 0.425 69 G N -0.470 108.320 108.800 -0.018 0.000 2.168 69 G HA2 -0.437 3.522 3.960 -0.000 0.000 0.263 69 G HA3 -0.437 3.522 3.960 -0.000 0.000 0.263 69 G C 1.176 176.058 174.900 -0.030 0.000 0.977 69 G CA 0.729 45.814 45.100 -0.024 0.000 0.659 69 G HN 0.583 nan 8.290 nan 0.000 0.533 70 R N -0.747 119.737 120.500 -0.027 0.000 2.246 70 R HA 0.519 4.859 4.340 -0.000 0.000 0.199 70 R C 1.045 177.322 176.300 -0.038 0.000 0.984 70 R CA 0.999 57.082 56.100 -0.028 0.000 1.015 70 R CB 0.643 30.931 30.300 -0.020 0.000 0.930 70 R HN 0.555 nan 8.270 nan 0.000 0.475 71 I N 0.907 121.450 120.570 -0.044 0.000 2.722 71 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 71 I C -2.817 173.254 176.117 -0.077 0.000 1.267 71 I CA -2.829 58.436 61.300 -0.059 0.000 1.036 71 I CB 2.663 40.638 38.000 -0.042 0.000 1.281 71 I HN -0.181 nan 8.210 nan 0.000 0.423 72 P HA 0.260 nan 4.420 nan 0.000 0.271 72 P C -1.305 175.924 177.300 -0.117 0.000 1.218 72 P CA -0.231 62.791 63.100 -0.130 0.000 0.780 72 P CB 0.958 32.533 31.700 -0.207 0.000 0.901 73 V N 4.134 123.985 119.914 -0.104 0.000 2.540 73 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 73 V C 0.150 176.184 176.094 -0.101 0.000 1.035 73 V CA -0.476 61.763 62.300 -0.103 0.000 0.873 73 V CB 1.629 33.392 31.823 -0.099 0.000 0.992 73 V HN 0.398 nan 8.190 nan 0.000 0.428 74 I N 3.584 124.098 120.570 -0.094 0.000 2.406 74 I HA 0.692 4.862 4.170 -0.000 0.000 0.290 74 I C 0.367 176.405 176.117 -0.132 0.000 0.999 74 I CA -0.532 60.730 61.300 -0.063 0.000 1.124 74 I CB 1.910 39.914 38.000 0.007 0.000 1.289 74 I HN 0.706 nan 8.210 nan 0.000 0.441 75 A N 4.604 127.300 122.820 -0.207 0.000 2.309 75 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 75 A C 0.369 177.912 177.584 -0.068 0.000 1.165 75 A CA -0.441 51.420 52.037 -0.293 0.000 0.821 75 A CB 0.657 19.165 19.000 -0.818 0.000 1.102 75 A HN 0.834 nan 8.150 nan 0.000 0.500 76 G N 0.855 109.663 108.800 0.014 0.000 2.358 76 G HA2 0.431 4.391 3.960 -0.000 0.000 0.273 76 G HA3 0.431 4.391 3.960 -0.000 0.000 0.273 76 G C 0.536 175.594 174.900 0.263 0.000 1.215 76 G CA 0.510 45.691 45.100 0.135 0.000 0.910 76 G HN 1.189 nan 8.290 nan 0.000 0.467 77 T N -0.177 114.539 114.554 0.270 0.000 3.337 77 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 77 T C 0.963 175.818 174.700 0.258 0.000 0.998 77 T CA 0.116 62.389 62.100 0.289 0.000 0.948 77 T CB 0.481 69.508 68.868 0.266 0.000 1.170 77 T HN 0.684 nan 8.240 nan 0.000 0.508 78 G N 0.868 109.850 108.800 0.305 0.000 2.398 78 G HA2 0.562 4.522 3.960 -0.000 0.000 0.246 78 G HA3 0.562 4.522 3.960 -0.000 0.000 0.246 78 G C -0.242 174.847 174.900 0.314 0.000 1.289 78 G CA -0.039 45.264 45.100 0.338 0.000 0.869 78 G HN 0.894 nan 8.290 nan 0.000 0.543 79 A N 2.024 125.014 122.820 0.284 0.000 2.594 79 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 79 A C 0.525 178.081 177.584 -0.047 0.000 1.071 79 A CA -0.592 51.565 52.037 0.200 0.000 0.685 79 A CB 1.361 20.428 19.000 0.112 0.000 1.285 79 A HN 0.741 nan 8.150 nan 0.000 0.405 80 N N 0.463 118.926 118.700 -0.394 0.000 2.398 80 N HA 0.276 5.016 4.740 -0.000 0.000 0.188 80 N C 0.195 175.517 175.510 -0.312 0.000 1.122 80 N CA 0.767 53.436 53.050 -0.635 0.000 0.866 80 N CB 0.350 38.153 38.487 -1.139 0.000 0.970 80 N HN 0.881 nan 8.380 nan 0.000 0.462 81 A N -0.322 122.419 122.820 -0.132 0.000 2.303 81 A HA 0.548 4.867 4.320 -0.000 0.000 0.320 81 A C 0.932 178.534 177.584 0.031 0.000 1.192 81 A CA -0.588 51.412 52.037 -0.061 0.000 0.821 81 A CB 0.819 19.785 19.000 -0.056 0.000 1.188 81 A HN 0.133 nan 8.150 nan 0.000 0.492 82 T N 2.101 116.696 114.554 0.068 0.000 2.759 82 T HA -0.156 4.193 4.350 -0.000 0.000 0.269 82 T C 2.211 176.857 174.700 -0.089 0.000 1.042 82 T CA 2.184 64.304 62.100 0.033 0.000 1.140 82 T CB -0.189 68.701 68.868 0.036 0.000 0.864 82 T HN 0.901 nan 8.240 nan 0.000 0.455 83 A N 1.321 124.096 122.820 -0.076 0.000 1.933 83 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 83 A C 2.224 179.755 177.584 -0.089 0.000 1.175 83 A CA 1.930 53.904 52.037 -0.104 0.000 0.628 83 A CB -0.522 18.427 19.000 -0.084 0.000 0.814 83 A HN 0.462 nan 8.150 nan 0.000 0.444 84 E N 0.297 120.464 120.200 -0.055 0.000 2.072 84 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 84 E C 2.029 178.626 176.600 -0.006 0.000 0.985 84 E CA 1.511 57.894 56.400 -0.028 0.000 0.801 84 E CB -0.521 29.170 29.700 -0.015 0.000 0.750 84 E HN 0.432 nan 8.360 nan 0.000 0.452 85 A N 0.774 123.587 122.820 -0.011 0.000 1.883 85 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 85 A C 2.369 179.926 177.584 -0.045 0.000 1.186 85 A CA 1.741 53.769 52.037 -0.015 0.000 0.624 85 A CB -0.871 18.074 19.000 -0.091 0.000 0.822 85 A HN 0.370 nan 8.150 nan 0.000 0.444 86 I N -0.695 119.806 120.570 -0.114 0.000 2.118 86 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 86 I C 2.874 178.949 176.117 -0.069 0.000 1.070 86 I CA 1.758 62.976 61.300 -0.137 0.000 1.327 86 I CB -0.384 37.428 38.000 -0.312 0.000 1.034 86 I HN 0.432 nan 8.210 nan 0.000 0.405 87 S N 0.851 116.520 115.700 -0.051 0.000 2.370 87 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 87 S C 2.089 176.702 174.600 0.022 0.000 1.033 87 S CA 1.309 59.513 58.200 0.005 0.000 1.011 87 S CB -0.349 62.873 63.200 0.037 0.000 0.852 87 S HN 0.324 nan 8.310 nan 0.000 0.457 88 L N 0.614 121.853 121.223 0.027 0.000 2.046 88 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 88 L C 2.757 179.605 176.870 -0.036 0.000 1.077 88 L CA 1.701 56.515 54.840 -0.043 0.000 0.747 88 L CB -0.990 41.081 42.059 0.021 0.000 0.896 88 L HN 0.377 nan 8.230 nan 0.000 0.432 89 T N -1.311 113.273 114.554 0.049 0.000 2.812 89 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 89 T C 1.850 176.587 174.700 0.061 0.000 1.042 89 T CA 1.022 63.199 62.100 0.128 0.000 1.140 89 T CB -0.128 68.805 68.868 0.109 0.000 0.870 89 T HN 0.352 nan 8.240 nan 0.000 0.445 90 Q N 0.493 120.290 119.800 -0.004 0.000 2.226 90 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 90 Q C 2.426 178.366 176.000 -0.100 0.000 0.975 90 Q CA 1.035 56.828 55.803 -0.017 0.000 0.866 90 Q CB -0.171 28.561 28.738 -0.009 0.000 0.915 90 Q HN 0.218 nan 8.270 nan 0.000 0.440 91 R N 0.369 120.710 120.500 -0.265 0.000 2.127 91 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 91 R C 0.831 176.816 176.300 -0.526 0.000 1.134 91 R CA 1.546 57.354 56.100 -0.487 0.000 0.975 91 R CB -0.172 29.648 30.300 -0.799 0.000 0.865 91 R HN 0.195 nan 8.270 nan 0.000 0.447 92 F N -0.164 119.798 119.950 0.019 0.000 2.695 92 F HA 0.336 4.863 4.527 0.000 0.000 0.303 92 F C 0.011 175.827 175.800 0.027 0.000 1.091 92 F CA -0.843 57.172 58.000 0.023 0.000 1.300 92 F CB -0.422 38.596 39.000 0.030 0.000 1.071 92 F HN -0.176 nan 8.300 nan 0.000 0.578 93 N N 2.182 120.965 118.700 0.139 0.000 2.411 93 N HA -0.062 4.678 4.740 -0.000 0.000 0.265 93 N C 0.047 175.608 175.510 0.085 0.000 1.266 93 N CA 0.759 53.870 53.050 0.101 0.000 0.889 93 N CB -0.222 38.304 38.487 0.067 0.000 1.069 93 N HN 0.217 nan 8.380 nan 0.000 0.476 94 D N -0.422 120.028 120.400 0.083 0.000 2.775 94 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 94 D C 0.180 176.526 176.300 0.076 0.000 1.120 94 D CA 1.004 55.044 54.000 0.066 0.000 0.708 94 D CB -1.222 39.606 40.800 0.047 0.000 1.084 94 D HN 0.633 nan 8.370 nan 0.000 0.434 95 S N -1.649 114.115 115.700 0.106 0.000 2.506 95 S HA 0.412 4.882 4.470 -0.000 0.000 0.219 95 S C 1.706 176.354 174.600 0.079 0.000 1.031 95 S CA 1.179 59.451 58.200 0.121 0.000 0.911 95 S CB 1.579 64.918 63.200 0.232 0.000 0.812 95 S HN 0.845 nan 8.310 nan 0.000 0.497 96 G N 2.104 110.938 108.800 0.057 0.000 2.238 96 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 96 G C 0.165 175.068 174.900 0.004 0.000 0.996 96 G CA -0.205 44.910 45.100 0.025 0.000 0.632 96 G HN 1.090 nan 8.290 nan 0.000 0.503 97 I N 0.516 121.085 120.570 -0.002 0.000 2.813 97 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 97 I C 1.835 177.952 176.117 -0.001 0.000 1.196 97 I CA -0.132 61.138 61.300 -0.050 0.000 1.421 97 I CB 1.152 39.056 38.000 -0.160 0.000 1.365 97 I HN 0.383 nan 8.210 nan 0.000 0.591 98 V N 2.183 122.098 119.914 0.002 0.000 3.506 98 V HA 0.594 4.714 4.120 -0.000 0.000 0.263 98 V C 0.843 177.070 176.094 0.221 0.000 1.203 98 V CA 0.822 63.165 62.300 0.072 0.000 1.133 98 V CB -1.126 30.672 31.823 -0.042 0.000 0.802 98 V HN 1.219 nan 8.190 nan 0.000 0.459 99 G N -1.873 107.021 108.800 0.157 0.000 2.342 99 G HA2 0.450 4.410 3.960 -0.000 0.000 0.297 99 G HA3 0.450 4.410 3.960 -0.000 0.000 0.297 99 G C -1.695 173.238 174.900 0.055 0.000 1.313 99 G CA 0.057 45.241 45.100 0.140 0.000 0.830 99 G HN 0.270 nan 8.290 nan 0.000 0.506 100 C N -0.573 118.746 119.300 0.031 0.000 2.563 100 C HA 0.778 5.238 4.460 -0.000 0.000 0.314 100 C C -0.373 174.638 174.990 0.035 0.000 1.199 100 C CA -0.591 58.450 59.018 0.039 0.000 1.564 100 C CB 0.927 28.721 27.740 0.091 0.000 2.173 100 C HN 0.814 nan 8.230 nan 0.000 0.485 101 L N 2.608 123.866 121.223 0.059 0.000 2.298 101 L HA 0.652 4.991 4.340 -0.000 0.000 0.284 101 L C 0.026 177.012 176.870 0.194 0.000 1.013 101 L CA 0.581 55.465 54.840 0.073 0.000 0.824 101 L CB 1.236 43.303 42.059 0.014 0.000 1.221 101 L HN 0.781 nan 8.230 nan 0.000 0.418 102 T N 4.840 119.546 114.554 0.254 0.000 2.864 102 T HA 0.388 4.738 4.350 -0.000 0.000 0.299 102 T C -0.903 174.109 174.700 0.520 0.000 1.011 102 T CA -0.336 62.001 62.100 0.394 0.000 0.975 102 T CB 0.774 69.899 68.868 0.428 0.000 0.962 102 T HN 0.449 nan 8.240 nan 0.000 0.448 103 V N 6.498 126.707 119.914 0.491 0.000 2.775 103 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 103 V C 1.048 177.429 176.094 0.478 0.000 1.062 103 V CA -0.035 62.484 62.300 0.365 0.000 1.063 103 V CB 1.165 33.058 31.823 0.117 0.000 0.994 103 V HN 1.116 nan 8.190 nan 0.000 0.483 104 T N 5.872 120.681 114.554 0.425 0.000 2.923 104 T HA 0.077 4.427 4.350 -0.000 0.000 0.304 104 T C -2.422 172.304 174.700 0.043 0.000 1.044 104 T CA -0.717 61.555 62.100 0.286 0.000 1.141 104 T CB 0.222 69.206 68.868 0.194 0.000 1.023 104 T HN 0.625 nan 8.240 nan 0.000 0.533 105 P HA 0.088 nan 4.420 nan 0.000 0.263 105 P C -0.716 176.436 177.300 -0.246 0.000 1.175 105 P CA 0.149 62.981 63.100 -0.447 0.000 0.761 105 P CB -0.085 31.265 31.700 -0.582 0.000 0.794 106 Y N 1.664 121.950 120.300 -0.023 0.000 2.457 106 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 106 Y C 1.295 177.269 175.900 0.122 0.000 1.119 106 Y CA -1.240 56.879 58.100 0.032 0.000 1.143 106 Y CB 0.455 38.942 38.460 0.045 0.000 1.230 106 Y HN 0.544 nan 8.280 nan 0.000 0.469 107 Y N 1.185 121.541 120.300 0.093 0.000 2.786 107 Y HA -0.465 4.085 4.550 -0.000 0.000 0.482 107 Y C 1.363 177.250 175.900 -0.022 0.000 1.231 107 Y CA 2.420 60.550 58.100 0.052 0.000 2.675 107 Y CB -1.396 37.126 38.460 0.104 0.000 0.944 107 Y HN 0.814 nan 8.280 nan 0.000 0.535 108 N N 1.570 120.270 118.700 0.000 0.000 2.463 108 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 108 N C 0.055 175.497 175.510 -0.113 0.000 1.078 108 N CA 1.159 54.166 53.050 -0.070 0.000 0.902 108 N CB -0.361 38.107 38.487 -0.032 0.000 0.970 108 N HN 0.600 nan 8.380 nan 0.000 0.451 109 R N 0.052 120.487 120.500 -0.109 0.000 3.205 109 R HA -0.092 4.248 4.340 -0.000 0.000 0.249 109 R C -2.057 174.198 176.300 -0.075 0.000 0.937 109 R CA 0.387 56.434 56.100 -0.089 0.000 0.641 109 R CB -2.061 28.180 30.300 -0.098 0.000 1.114 109 R HN 0.481 nan 8.270 nan 0.000 0.451 110 P HA -0.012 nan 4.420 nan 0.000 0.270 110 P C 0.554 177.836 177.300 -0.031 0.000 1.223 110 P CA 0.018 63.077 63.100 -0.069 0.000 0.785 110 P CB 0.488 32.125 31.700 -0.105 0.000 0.923 111 T N -0.991 113.556 114.554 -0.013 0.000 2.701 111 T HA 0.014 4.364 4.350 -0.000 0.000 0.303 111 T C 1.448 176.170 174.700 0.037 0.000 1.030 111 T CA -0.363 61.743 62.100 0.009 0.000 1.010 111 T CB 0.182 69.058 68.868 0.012 0.000 1.007 111 T HN 0.314 nan 8.240 nan 0.000 0.532 112 Q N 0.074 119.903 119.800 0.049 0.000 2.124 112 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 112 Q C 2.173 178.250 176.000 0.128 0.000 0.977 112 Q CA 1.810 57.664 55.803 0.085 0.000 0.850 112 Q CB -0.572 28.203 28.738 0.061 0.000 0.901 112 Q HN 0.920 nan 8.270 nan 0.000 0.429 113 E N 0.427 120.685 120.200 0.097 0.000 2.077 113 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 113 E C 1.969 178.677 176.600 0.180 0.000 0.989 113 E CA 1.520 58.005 56.400 0.141 0.000 0.800 113 E CB -0.691 29.056 29.700 0.078 0.000 0.746 113 E HN 0.363 nan 8.360 nan 0.000 0.452 114 G N 0.870 109.729 108.800 0.099 0.000 2.440 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 114 G C 1.609 176.548 174.900 0.065 0.000 1.154 114 G CA 1.045 46.180 45.100 0.059 0.000 0.767 114 G HN 0.310 nan 8.290 nan 0.000 0.552 115 L N -0.759 120.521 121.223 0.094 0.000 2.012 115 L HA -0.078 4.261 4.340 -0.000 0.000 0.210 115 L C 2.584 179.625 176.870 0.285 0.000 1.073 115 L CA 1.454 56.390 54.840 0.160 0.000 0.748 115 L CB -0.565 41.647 42.059 0.255 0.000 0.891 115 L HN 0.253 nan 8.230 nan 0.000 0.431 116 F N 0.775 120.825 119.950 0.167 0.000 2.095 116 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 116 F C 2.744 178.631 175.800 0.145 0.000 1.104 116 F CA 1.648 59.749 58.000 0.168 0.000 1.232 116 F CB -0.235 38.824 39.000 0.099 0.000 0.987 116 F HN 0.057 nan 8.300 nan 0.000 0.475 117 Q N -0.682 119.154 119.800 0.061 0.000 2.119 117 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 117 Q C 2.132 178.086 176.000 -0.077 0.000 0.972 117 Q CA 1.834 57.607 55.803 -0.049 0.000 0.847 117 Q CB -0.972 27.808 28.738 0.070 0.000 0.903 117 Q HN 0.651 nan 8.270 nan 0.000 0.433 118 H N -0.022 118.946 119.070 -0.171 0.000 2.267 118 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 118 H C 1.539 176.692 175.328 -0.291 0.000 1.080 118 H CA 1.916 57.788 56.048 -0.294 0.000 1.278 118 H CB -0.227 29.249 29.762 -0.478 0.000 1.365 118 H HN 0.106 nan 8.280 nan 0.000 0.489 119 F N 0.801 120.715 119.950 -0.060 0.000 2.206 119 F HA 0.012 4.539 4.527 0.000 0.000 0.298 119 F C 2.629 178.319 175.800 -0.183 0.000 1.090 119 F CA 1.299 59.224 58.000 -0.124 0.000 1.323 119 F CB -0.441 38.557 39.000 -0.004 0.000 1.028 119 F HN 0.181 nan 8.300 nan 0.000 0.492 120 K N 0.616 120.930 120.400 -0.143 0.000 2.032 120 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 120 K C 2.283 178.824 176.600 -0.099 0.000 1.048 120 K CA 1.439 57.583 56.287 -0.238 0.000 0.927 120 K CB -0.337 31.839 32.500 -0.540 0.000 0.712 120 K HN 0.175 nan 8.250 nan 0.000 0.441 121 A N 1.190 123.958 122.820 -0.086 0.000 1.902 121 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 121 A C 2.108 179.757 177.584 0.109 0.000 1.181 121 A CA 1.618 53.670 52.037 0.026 0.000 0.623 121 A CB -0.595 18.385 19.000 -0.032 0.000 0.818 121 A HN 0.367 nan 8.150 nan 0.000 0.443 122 I N -0.164 120.378 120.570 -0.047 0.000 2.127 122 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 122 I C 2.999 179.163 176.117 0.079 0.000 1.075 122 I CA 1.233 62.523 61.300 -0.016 0.000 1.334 122 I CB -0.394 37.556 38.000 -0.083 0.000 1.040 122 I HN 0.346 nan 8.210 nan 0.000 0.405 123 A N 0.290 123.146 122.820 0.059 0.000 1.940 123 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 123 A C 2.167 179.770 177.584 0.031 0.000 1.176 123 A CA 1.840 53.906 52.037 0.049 0.000 0.631 123 A CB -0.679 18.339 19.000 0.031 0.000 0.814 123 A HN 0.497 nan 8.150 nan 0.000 0.446 124 E N -1.366 118.845 120.200 0.017 0.000 2.338 124 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 124 E C 0.624 177.114 176.600 -0.183 0.000 1.007 124 E CA 0.829 57.183 56.400 -0.076 0.000 0.849 124 E CB -0.128 29.503 29.700 -0.115 0.000 0.774 124 E HN 0.841 nan 8.360 nan 0.000 0.506 125 H N -1.117 117.945 119.070 -0.014 0.000 2.505 125 H HA 0.216 4.772 4.556 -0.000 0.000 0.289 125 H C -0.364 174.968 175.328 0.006 0.000 1.052 125 H CA 0.256 56.299 56.048 -0.008 0.000 1.156 125 H CB 0.934 30.685 29.762 -0.017 0.000 1.507 125 H HN -0.121 nan 8.280 nan 0.000 0.548 126 T N -1.413 113.189 114.554 0.080 0.000 2.853 126 T HA 0.100 4.450 4.350 -0.000 0.000 0.311 126 T C -0.308 174.418 174.700 0.043 0.000 1.307 126 T CA -0.705 61.437 62.100 0.070 0.000 1.019 126 T CB 1.388 70.310 68.868 0.091 0.000 1.264 126 T HN 0.042 nan 8.240 nan 0.000 0.497 127 D N 1.477 121.904 120.400 0.045 0.000 2.360 127 D HA 0.211 4.851 4.640 -0.000 0.000 0.210 127 D C 0.660 176.986 176.300 0.042 0.000 1.047 127 D CA 0.235 54.256 54.000 0.036 0.000 0.854 127 D CB 0.298 41.118 40.800 0.034 0.000 0.936 127 D HN 0.417 nan 8.370 nan 0.000 0.514 128 L N 2.192 123.449 121.223 0.057 0.000 2.426 128 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 128 L C -2.093 174.794 176.870 0.028 0.000 1.169 128 L CA -1.623 53.253 54.840 0.059 0.000 0.836 128 L CB 0.235 42.344 42.059 0.084 0.000 1.112 128 L HN -0.300 nan 8.230 nan 0.000 0.465 129 P HA 0.010 nan 4.420 nan 0.000 0.266 129 P C -1.167 176.065 177.300 -0.114 0.000 1.195 129 P CA -0.074 62.967 63.100 -0.099 0.000 0.768 129 P CB 0.469 32.042 31.700 -0.213 0.000 0.838 130 Q N 2.460 122.185 119.800 -0.125 0.000 2.331 130 Q HA 0.477 4.817 4.340 -0.000 0.000 0.267 130 Q C -0.353 175.552 176.000 -0.159 0.000 1.006 130 Q CA -0.406 55.349 55.803 -0.080 0.000 0.818 130 Q CB 1.956 30.689 28.738 -0.010 0.000 1.276 130 Q HN 0.467 nan 8.270 nan 0.000 0.450 131 I N 3.695 124.178 120.570 -0.145 0.000 2.328 131 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 131 I C 0.203 176.265 176.117 -0.092 0.000 1.012 131 I CA -0.559 60.642 61.300 -0.166 0.000 1.195 131 I CB 0.821 38.723 38.000 -0.163 0.000 1.350 131 I HN 0.311 nan 8.210 nan 0.000 0.464 132 L N 5.956 127.098 121.223 -0.135 0.000 2.464 132 L HA 0.184 4.524 4.340 -0.000 0.000 0.264 132 L C -0.680 176.213 176.870 0.038 0.000 1.199 132 L CA -0.076 54.640 54.840 -0.207 0.000 0.818 132 L CB 0.275 42.155 42.059 -0.299 0.000 1.102 132 L HN 0.470 nan 8.230 nan 0.000 0.473 133 Y N 2.374 122.642 120.300 -0.053 0.000 2.332 133 Y HA 0.365 4.915 4.550 -0.000 0.000 0.325 133 Y C -1.027 174.923 175.900 0.084 0.000 1.054 133 Y CA -1.882 56.239 58.100 0.035 0.000 1.119 133 Y CB 1.358 39.863 38.460 0.074 0.000 1.168 133 Y HN 0.540 nan 8.280 nan 0.000 0.439 134 N N 4.133 122.994 118.700 0.268 0.000 2.424 134 N HA 0.538 5.278 4.740 -0.000 0.000 0.271 134 N C -1.775 173.770 175.510 0.059 0.000 0.985 134 N CA -0.204 52.909 53.050 0.105 0.000 0.921 134 N CB 1.576 40.133 38.487 0.117 0.000 1.149 134 N HN 0.427 nan 8.380 nan 0.000 0.492 135 V N 7.066 126.937 119.914 -0.072 0.000 2.850 135 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 135 V C -1.978 174.092 176.094 -0.041 0.000 0.940 135 V CA -1.313 60.947 62.300 -0.065 0.000 1.131 135 V CB 1.373 33.102 31.823 -0.157 0.000 1.024 135 V HN 0.617 nan 8.190 nan 0.000 0.513 136 P HA -0.144 nan 4.420 nan 0.000 0.218 136 P C 1.838 179.142 177.300 0.007 0.000 1.148 136 P CA 2.098 65.203 63.100 0.008 0.000 0.822 136 P CB 0.097 31.806 31.700 0.015 0.000 0.784 137 S N -0.480 115.223 115.700 0.004 0.000 2.419 137 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 137 S C 1.980 176.589 174.600 0.014 0.000 1.016 137 S CA 0.857 59.061 58.200 0.007 0.000 0.974 137 S CB -0.777 62.423 63.200 0.001 0.000 0.786 137 S HN 0.172 nan 8.310 nan 0.000 0.492 138 R N 0.526 121.031 120.500 0.007 0.000 2.175 138 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 138 R C 2.439 178.764 176.300 0.041 0.000 1.018 138 R CA 1.292 57.399 56.100 0.012 0.000 1.029 138 R CB -0.213 30.077 30.300 -0.017 0.000 0.959 138 R HN 0.721 nan 8.270 nan 0.000 0.480 139 T N -3.735 110.846 114.554 0.046 0.000 3.040 139 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 139 T C 1.523 176.273 174.700 0.083 0.000 1.064 139 T CA 0.608 62.774 62.100 0.110 0.000 1.110 139 T CB 0.712 69.632 68.868 0.085 0.000 0.921 139 T HN 0.303 nan 8.240 nan 0.000 0.480 140 G N 0.541 109.364 108.800 0.038 0.000 2.155 140 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 140 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 140 G C 0.189 175.088 174.900 -0.002 0.000 0.983 140 G CA 0.065 45.170 45.100 0.008 0.000 0.676 140 G HN 0.908 nan 8.290 nan 0.000 0.528 141 C N 0.601 119.908 119.300 0.012 0.000 2.396 141 C HA 0.682 5.142 4.460 -0.000 0.000 0.321 141 C C -0.747 174.260 174.990 0.028 0.000 1.233 141 C CA -0.904 58.122 59.018 0.012 0.000 1.440 141 C CB 1.565 29.311 27.740 0.010 0.000 2.110 141 C HN 0.424 nan 8.230 nan 0.000 0.473 142 D N 4.929 125.348 120.400 0.031 0.000 2.441 142 D HA 0.271 4.911 4.640 -0.000 0.000 0.231 142 D C -0.259 176.076 176.300 0.059 0.000 1.073 142 D CA -0.071 53.955 54.000 0.042 0.000 0.850 142 D CB 1.075 41.894 40.800 0.032 0.000 1.062 142 D HN 0.707 nan 8.370 nan 0.000 0.524 143 M N 5.325 124.974 119.600 0.082 0.000 2.266 143 M HA 0.214 4.694 4.480 -0.000 0.000 0.340 143 M C -0.731 175.617 176.300 0.080 0.000 1.486 143 M CA -0.262 55.099 55.300 0.102 0.000 1.209 143 M CB 0.133 32.816 32.600 0.139 0.000 1.714 143 M HN 0.298 nan 8.290 nan 0.000 0.459 144 L N 7.601 128.864 121.223 0.067 0.000 2.464 144 L HA 0.202 4.542 4.340 -0.000 0.000 0.264 144 L C -1.593 175.305 176.870 0.045 0.000 1.199 144 L CA -1.688 53.182 54.840 0.050 0.000 0.818 144 L CB 0.088 42.168 42.059 0.036 0.000 1.102 144 L HN 0.531 nan 8.230 nan 0.000 0.473 145 P HA -0.236 nan 4.420 nan 0.000 0.216 145 P C 1.343 178.642 177.300 -0.002 0.000 1.153 145 P CA 1.227 64.339 63.100 0.020 0.000 0.858 145 P CB 0.174 31.884 31.700 0.016 0.000 0.789 146 E N -0.979 119.221 120.200 -0.001 0.000 2.130 146 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 146 E C 1.402 177.996 176.600 -0.009 0.000 0.998 146 E CA 1.933 58.324 56.400 -0.015 0.000 0.806 146 E CB -0.609 29.081 29.700 -0.016 0.000 0.738 146 E HN 0.141 nan 8.360 nan 0.000 0.459 147 T N 0.218 114.787 114.554 0.025 0.000 2.812 147 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 147 T C 1.933 176.680 174.700 0.079 0.000 1.042 147 T CA 1.150 63.294 62.100 0.073 0.000 1.140 147 T CB -0.142 68.796 68.868 0.116 0.000 0.870 147 T HN 0.050 nan 8.240 nan 0.000 0.445 148 V N 1.725 121.662 119.914 0.037 0.000 2.332 148 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 148 V C 2.873 178.891 176.094 -0.128 0.000 1.055 148 V CA 2.005 64.296 62.300 -0.015 0.000 1.038 148 V CB -1.440 30.383 31.823 0.000 0.000 0.651 148 V HN 0.598 nan 8.190 nan 0.000 0.450 149 G N -0.221 108.507 108.800 -0.120 0.000 2.440 149 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 149 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 149 G C 1.752 176.595 174.900 -0.095 0.000 1.154 149 G CA 0.780 45.785 45.100 -0.158 0.000 0.767 149 G HN 0.451 nan 8.290 nan 0.000 0.552 150 R N -0.297 120.191 120.500 -0.019 0.000 2.081 150 R HA 0.090 4.430 4.340 -0.000 0.000 0.235 150 R C 2.624 179.044 176.300 0.199 0.000 1.131 150 R CA 0.934 57.061 56.100 0.044 0.000 0.960 150 R CB -0.472 29.803 30.300 -0.043 0.000 0.856 150 R HN 0.326 nan 8.270 nan 0.000 0.436 151 L N 0.148 121.494 121.223 0.204 0.000 2.156 151 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 151 L C 2.542 179.448 176.870 0.060 0.000 1.095 151 L CA 0.819 55.765 54.840 0.177 0.000 0.770 151 L CB -0.436 41.700 42.059 0.128 0.000 0.914 151 L HN 0.228 nan 8.230 nan 0.000 0.439 152 A N -0.254 122.513 122.820 -0.088 0.000 2.125 152 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 152 A C 2.072 179.631 177.584 -0.042 0.000 1.156 152 A CA 1.182 53.106 52.037 -0.189 0.000 0.671 152 A CB -0.359 18.144 19.000 -0.828 0.000 0.794 152 A HN 0.462 nan 8.150 nan 0.000 0.459 153 E N -0.359 119.838 120.200 -0.006 0.000 2.268 153 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 153 E C -0.091 176.541 176.600 0.055 0.000 0.995 153 E CA 0.146 56.564 56.400 0.029 0.000 0.836 153 E CB -0.161 29.566 29.700 0.045 0.000 0.763 153 E HN 0.661 nan 8.360 nan 0.000 0.491 154 I N 2.711 123.322 120.570 0.068 0.000 2.496 154 I HA -0.066 4.104 4.170 -0.000 0.000 0.285 154 I C 1.774 177.921 176.117 0.050 0.000 1.080 154 I CA -0.075 61.259 61.300 0.055 0.000 1.404 154 I CB 1.038 39.063 38.000 0.042 0.000 1.403 154 I HN 0.005 nan 8.210 nan 0.000 0.539 155 K N 5.084 125.506 120.400 0.037 0.000 2.103 155 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 155 K C 0.932 177.548 176.600 0.026 0.000 1.048 155 K CA 1.735 58.041 56.287 0.032 0.000 0.930 155 K CB -0.280 32.233 32.500 0.022 0.000 0.716 155 K HN 0.737 nan 8.250 nan 0.000 0.444 156 N N 1.256 119.966 118.700 0.018 0.000 2.235 156 N HA 0.063 4.803 4.740 -0.000 0.000 0.209 156 N C -0.057 175.447 175.510 -0.011 0.000 1.122 156 N CA -0.129 52.921 53.050 -0.001 0.000 0.845 156 N CB 0.095 38.584 38.487 0.004 0.000 1.004 156 N HN 0.244 nan 8.380 nan 0.000 0.499 157 I N 2.121 122.707 120.570 0.027 0.000 2.291 157 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 157 I C 1.211 177.398 176.117 0.117 0.000 1.064 157 I CA -0.460 60.871 61.300 0.051 0.000 1.269 157 I CB 0.762 38.815 38.000 0.088 0.000 1.418 157 I HN 0.067 nan 8.210 nan 0.000 0.485 158 I N 2.799 123.319 120.570 -0.083 0.000 4.187 158 I HA 0.626 4.795 4.170 -0.000 0.000 0.326 158 I C 0.631 176.264 176.117 -0.808 0.000 1.302 158 I CA -0.022 61.120 61.300 -0.263 0.000 1.196 158 I CB 0.607 38.390 38.000 -0.361 0.000 1.095 158 I HN 0.458 nan 8.210 nan 0.000 0.411 159 A N 1.108 123.411 122.820 -0.862 0.000 2.610 159 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 159 A C -1.729 175.557 177.584 -0.495 0.000 1.086 159 A CA -0.505 50.940 52.037 -0.987 0.000 0.677 159 A CB 1.596 20.266 19.000 -0.549 0.000 1.278 159 A HN 0.262 nan 8.150 nan 0.000 0.414 160 I N 0.278 120.691 120.570 -0.262 0.000 2.533 160 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 160 I C -0.447 175.675 176.117 0.009 0.000 1.056 160 I CA -0.552 60.755 61.300 0.011 0.000 1.057 160 I CB 1.671 39.800 38.000 0.215 0.000 1.240 160 I HN 0.666 nan 8.210 nan 0.000 0.423 161 K N 6.819 127.215 120.400 -0.006 0.000 2.263 161 K HA 0.221 4.541 4.320 -0.000 0.000 0.282 161 K C -0.675 175.965 176.600 0.067 0.000 1.089 161 K CA -0.336 55.914 56.287 -0.061 0.000 0.907 161 K CB 0.617 32.962 32.500 -0.259 0.000 1.148 161 K HN 0.456 nan 8.250 nan 0.000 0.470 162 E N 3.635 123.841 120.200 0.009 0.000 2.055 162 E HA 0.214 4.564 4.350 -0.000 0.000 0.274 162 E C -0.481 176.109 176.600 -0.017 0.000 0.949 162 E CA -0.149 56.296 56.400 0.075 0.000 0.775 162 E CB 1.596 31.415 29.700 0.199 0.000 1.097 162 E HN 0.739 nan 8.360 nan 0.000 0.404 163 A N 2.886 125.747 122.820 0.068 0.000 2.387 163 A HA 0.004 4.324 4.320 -0.000 0.000 0.234 163 A C 1.647 179.233 177.584 0.004 0.000 1.253 163 A CA 0.543 52.600 52.037 0.033 0.000 0.894 163 A CB -0.141 18.958 19.000 0.164 0.000 0.963 163 A HN 0.550 nan 8.150 nan 0.000 0.508 164 T N -3.688 110.882 114.554 0.027 0.000 2.995 164 T HA 0.226 4.576 4.350 -0.000 0.000 0.269 164 T C 1.661 176.363 174.700 0.003 0.000 1.091 164 T CA 1.243 63.356 62.100 0.021 0.000 1.128 164 T CB -0.468 68.426 68.868 0.044 0.000 0.891 164 T HN 1.562 nan 8.240 nan 0.000 0.492 165 G N 1.850 110.652 108.800 0.002 0.000 2.166 165 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 165 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 165 G C -0.022 174.905 174.900 0.046 0.000 0.986 165 G CA 0.276 45.380 45.100 0.008 0.000 0.683 165 G HN 0.855 nan 8.290 nan 0.000 0.527 166 N N 0.118 118.858 118.700 0.067 0.000 2.521 166 N HA 0.455 5.195 4.740 -0.000 0.000 0.236 166 N C 1.757 177.325 175.510 0.095 0.000 1.067 166 N CA -0.713 52.376 53.050 0.065 0.000 0.939 166 N CB 0.065 38.584 38.487 0.053 0.000 1.201 166 N HN 0.215 nan 8.380 nan 0.000 0.511 167 L N 2.199 123.472 121.223 0.084 0.000 2.362 167 L HA -0.123 4.216 4.340 -0.000 0.000 0.219 167 L C 2.532 179.419 176.870 0.028 0.000 1.134 167 L CA 0.918 55.805 54.840 0.078 0.000 0.807 167 L CB -0.607 41.485 42.059 0.055 0.000 0.927 167 L HN 0.675 nan 8.230 nan 0.000 0.447 168 T N -3.373 111.201 114.554 0.033 0.000 2.929 168 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 168 T C 1.967 176.684 174.700 0.029 0.000 1.085 168 T CA 0.467 62.584 62.100 0.027 0.000 1.125 168 T CB -0.213 68.668 68.868 0.023 0.000 0.874 168 T HN 0.226 nan 8.240 nan 0.000 0.494 169 R N 0.835 121.358 120.500 0.038 0.000 2.148 169 R HA 0.060 4.400 4.340 -0.000 0.000 0.227 169 R C 2.444 178.735 176.300 -0.015 0.000 1.103 169 R CA 0.736 56.862 56.100 0.043 0.000 0.983 169 R CB -1.111 29.249 30.300 0.099 0.000 0.874 169 R HN 0.417 nan 8.270 nan 0.000 0.451 170 V N 0.536 120.379 119.914 -0.117 0.000 2.233 170 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 170 V C 2.221 178.131 176.094 -0.307 0.000 1.050 170 V CA 1.772 63.871 62.300 -0.335 0.000 1.010 170 V CB -0.637 30.831 31.823 -0.591 0.000 0.637 170 V HN 0.368 nan 8.190 nan 0.000 0.444 171 H N -0.536 118.467 119.070 -0.111 0.000 2.512 171 H HA 0.007 4.563 4.556 -0.000 0.000 0.279 171 H C 2.430 177.733 175.328 -0.041 0.000 0.999 171 H CA 1.020 57.025 56.048 -0.071 0.000 1.283 171 H CB 0.202 29.923 29.762 -0.068 0.000 1.421 171 H HN 0.567 nan 8.280 nan 0.000 0.554 172 Q N 0.243 120.074 119.800 0.051 0.000 2.124 172 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 172 Q C 2.271 178.273 176.000 0.004 0.000 0.977 172 Q CA 1.155 56.974 55.803 0.027 0.000 0.850 172 Q CB 0.203 28.956 28.738 0.024 0.000 0.901 172 Q HN 0.448 nan 8.270 nan 0.000 0.429 173 I N 0.448 121.013 120.570 -0.009 0.000 2.277 173 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 173 I C 2.152 178.249 176.117 -0.033 0.000 1.094 173 I CA 0.931 62.222 61.300 -0.015 0.000 1.393 173 I CB -0.201 37.821 38.000 0.038 0.000 1.078 173 I HN 0.084 nan 8.210 nan 0.000 0.417 174 K N 0.726 121.098 120.400 -0.047 0.000 2.127 174 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 174 K C 1.832 178.430 176.600 -0.003 0.000 1.047 174 K CA 1.338 57.603 56.287 -0.037 0.000 0.927 174 K CB -0.142 32.268 32.500 -0.151 0.000 0.716 174 K HN 0.320 nan 8.250 nan 0.000 0.450 175 E N 0.363 120.570 120.200 0.012 0.000 2.418 175 E HA -0.092 4.257 4.350 -0.000 0.000 0.197 175 E C 1.531 178.124 176.600 -0.011 0.000 1.026 175 E CA 0.700 57.112 56.400 0.019 0.000 0.862 175 E CB 0.185 29.905 29.700 0.032 0.000 0.799 175 E HN 0.373 nan 8.360 nan 0.000 0.518 176 L N 0.254 121.454 121.223 -0.038 0.000 2.693 176 L HA 0.129 4.469 4.340 -0.000 0.000 0.235 176 L C 0.643 177.447 176.870 -0.109 0.000 1.127 176 L CA -0.149 54.652 54.840 -0.066 0.000 0.914 176 L CB 0.707 42.719 42.059 -0.077 0.000 1.193 176 L HN -0.128 nan 8.230 nan 0.000 0.502 177 V N -4.495 115.352 119.914 -0.112 0.000 3.102 177 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 177 V C 0.222 176.289 176.094 -0.045 0.000 1.135 177 V CA -0.847 61.353 62.300 -0.168 0.000 1.022 177 V CB 1.621 33.211 31.823 -0.389 0.000 1.056 177 V HN 0.126 nan 8.190 nan 0.000 0.436 178 S N 0.167 115.860 115.700 -0.012 0.000 2.608 178 S HA 0.200 4.670 4.470 -0.000 0.000 0.261 178 S C 0.472 175.126 174.600 0.090 0.000 1.314 178 S CA 0.297 58.522 58.200 0.041 0.000 0.992 178 S CB 0.690 63.919 63.200 0.048 0.000 0.935 178 S HN 0.817 nan 8.310 nan 0.000 0.564 179 D N 0.317 120.760 120.400 0.073 0.000 2.350 179 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 179 D C 0.694 177.037 176.300 0.072 0.000 0.968 179 D CA 0.799 54.847 54.000 0.081 0.000 0.894 179 D CB -0.238 40.598 40.800 0.060 0.000 0.909 179 D HN 0.585 nan 8.370 nan 0.000 0.520 180 D N -0.489 119.951 120.400 0.067 0.000 2.348 180 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 180 D C 0.468 176.785 176.300 0.028 0.000 0.998 180 D CA -0.164 53.850 54.000 0.023 0.000 0.873 180 D CB 0.056 40.873 40.800 0.027 0.000 0.925 180 D HN 0.159 nan 8.370 nan 0.000 0.524 181 F N 1.604 121.526 119.950 -0.046 0.000 2.484 181 F HA 0.205 4.732 4.527 -0.000 0.000 0.360 181 F C 0.304 176.082 175.800 -0.038 0.000 1.101 181 F CA -0.325 57.651 58.000 -0.040 0.000 1.251 181 F CB 0.463 39.458 39.000 -0.008 0.000 1.132 181 F HN -0.276 nan 8.300 nan 0.000 0.570 182 I N 6.796 127.002 120.570 -0.607 0.000 2.336 182 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 182 I C -1.060 174.975 176.117 -0.137 0.000 0.991 182 I CA -0.759 60.350 61.300 -0.319 0.000 1.227 182 I CB 1.245 39.048 38.000 -0.329 0.000 1.366 182 I HN 0.343 nan 8.210 nan 0.000 0.466 183 L N 7.763 129.206 121.223 0.365 0.000 2.287 183 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 183 L C -0.534 176.566 176.870 0.384 0.000 1.022 183 L CA -0.035 54.991 54.840 0.310 0.000 0.814 183 L CB 1.169 43.367 42.059 0.232 0.000 1.217 183 L HN 0.390 nan 8.230 nan 0.000 0.420 184 L N 1.670 123.032 121.223 0.230 0.000 2.365 184 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 184 L C 0.336 176.977 176.870 -0.383 0.000 1.000 184 L CA -0.538 54.321 54.840 0.031 0.000 0.819 184 L CB 2.079 44.113 42.059 -0.041 0.000 1.284 184 L HN 0.565 nan 8.230 nan 0.000 0.418 185 S N 1.047 116.273 115.700 -0.789 0.000 2.564 185 S HA 0.340 4.810 4.470 -0.000 0.000 0.278 185 S C 0.822 175.126 174.600 -0.494 0.000 1.333 185 S CA -0.041 57.493 58.200 -1.110 0.000 1.048 185 S CB 0.939 63.615 63.200 -0.874 0.000 0.900 185 S HN 0.809 nan 8.310 nan 0.000 0.505 186 G N 2.481 111.056 108.800 -0.374 0.000 3.690 186 G HA2 0.247 4.206 3.960 -0.000 0.000 0.283 186 G HA3 0.247 4.206 3.960 -0.000 0.000 0.283 186 G C -0.541 174.270 174.900 -0.149 0.000 1.057 186 G CA -0.333 44.652 45.100 -0.192 0.000 0.821 186 G HN 0.682 nan 8.290 nan 0.000 0.526 187 D N -0.286 119.983 120.400 -0.219 0.000 2.346 187 D HA 0.211 4.851 4.640 -0.000 0.000 0.255 187 D C 0.709 176.876 176.300 -0.222 0.000 1.276 187 D CA -0.529 53.346 54.000 -0.208 0.000 0.941 187 D CB 0.957 41.648 40.800 -0.182 0.000 1.199 187 D HN -0.133 nan 8.370 nan 0.000 0.537 188 D N 2.280 122.563 120.400 -0.196 0.000 2.133 188 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 188 D C 1.761 177.739 176.300 -0.537 0.000 0.997 188 D CA 1.262 55.075 54.000 -0.312 0.000 0.840 188 D CB 0.247 40.978 40.800 -0.114 0.000 0.947 188 D HN 0.556 nan 8.370 nan 0.000 0.452 189 A N 0.721 123.374 122.820 -0.278 0.000 1.972 189 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 189 A C 2.201 179.724 177.584 -0.102 0.000 1.169 189 A CA 2.003 53.955 52.037 -0.141 0.000 0.635 189 A CB -0.200 18.785 19.000 -0.024 0.000 0.810 189 A HN 0.316 nan 8.150 nan 0.000 0.446 190 S N -1.568 114.066 115.700 -0.110 0.000 2.540 190 S HA 0.512 4.982 4.470 -0.000 0.000 0.218 190 S C 1.656 176.249 174.600 -0.012 0.000 0.977 190 S CA 0.643 58.821 58.200 -0.036 0.000 0.918 190 S CB 0.121 63.317 63.200 -0.008 0.000 0.806 190 S HN 0.695 nan 8.310 nan 0.000 0.496 191 A N 2.065 124.826 122.820 -0.098 0.000 1.933 191 A HA 0.081 4.400 4.320 -0.000 0.000 0.218 191 A C 2.075 179.698 177.584 0.066 0.000 1.175 191 A CA 1.424 53.422 52.037 -0.065 0.000 0.628 191 A CB -0.752 18.156 19.000 -0.155 0.000 0.814 191 A HN 0.521 nan 8.150 nan 0.000 0.444 192 L N 0.226 121.478 121.223 0.049 0.000 2.046 192 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 192 L C 1.638 178.561 176.870 0.088 0.000 1.077 192 L CA 2.369 57.269 54.840 0.100 0.000 0.747 192 L CB -0.730 41.396 42.059 0.112 0.000 0.896 192 L HN 0.350 nan 8.230 nan 0.000 0.432 193 D N -0.850 119.588 120.400 0.063 0.000 2.123 193 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 193 D C 2.081 178.413 176.300 0.054 0.000 0.992 193 D CA 1.683 55.699 54.000 0.026 0.000 0.833 193 D CB -0.375 40.443 40.800 0.030 0.000 0.954 193 D HN 0.423 nan 8.370 nan 0.000 0.455 194 F N 0.983 120.904 119.950 -0.049 0.000 2.126 194 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 194 F C 2.461 178.225 175.800 -0.059 0.000 1.096 194 F CA 1.329 59.299 58.000 -0.051 0.000 1.255 194 F CB -0.094 38.878 39.000 -0.047 0.000 0.997 194 F HN -0.153 nan 8.300 nan 0.000 0.479 195 M N -0.455 119.270 119.600 0.208 0.000 2.200 195 M HA -0.214 4.266 4.480 -0.000 0.000 0.265 195 M C 2.292 178.625 176.300 0.054 0.000 1.066 195 M CA 1.672 57.048 55.300 0.126 0.000 1.127 195 M CB -0.594 32.123 32.600 0.194 0.000 1.379 195 M HN 0.263 nan 8.290 nan 0.000 0.420 196 Q N 1.024 120.797 119.800 -0.044 0.000 2.170 196 Q HA -0.118 4.221 4.340 -0.000 0.000 0.203 196 Q C 1.736 177.584 176.000 -0.252 0.000 0.976 196 Q CA 1.151 56.728 55.803 -0.377 0.000 0.858 196 Q CB -0.021 28.329 28.738 -0.646 0.000 0.907 196 Q HN 0.522 nan 8.270 nan 0.000 0.433 197 L N -1.329 119.794 121.223 -0.167 0.000 2.552 197 L HA 0.100 4.440 4.340 -0.000 0.000 0.227 197 L C 1.228 178.036 176.870 -0.103 0.000 1.146 197 L CA 0.713 55.494 54.840 -0.098 0.000 0.858 197 L CB 0.226 42.218 42.059 -0.111 0.000 0.969 197 L HN 0.568 nan 8.230 nan 0.000 0.451 198 G N -1.221 107.462 108.800 -0.194 0.000 2.273 198 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.162 198 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.162 198 G C 0.573 175.170 174.900 -0.506 0.000 1.006 198 G CA -0.429 44.515 45.100 -0.260 0.000 0.704 198 G HN 0.426 nan 8.290 nan 0.000 0.487 199 G N -0.717 107.767 108.800 -0.527 0.000 2.664 199 G HA2 0.424 4.384 3.960 -0.000 0.000 0.242 199 G HA3 0.424 4.384 3.960 -0.000 0.000 0.242 199 G C 0.501 175.224 174.900 -0.295 0.000 1.225 199 G CA 0.070 44.898 45.100 -0.453 0.000 0.849 199 G HN 0.322 nan 8.290 nan 0.000 0.581 200 H N 0.239 119.404 119.070 0.159 0.000 2.652 200 H HA 0.303 4.859 4.556 -0.000 0.000 0.274 200 H C 1.255 176.644 175.328 0.101 0.000 1.021 200 H CA 0.676 56.786 56.048 0.102 0.000 1.187 200 H CB 0.995 30.795 29.762 0.062 0.000 1.505 200 H HN 0.814 nan 8.280 nan 0.000 0.530 201 G N 0.042 108.965 108.800 0.205 0.000 2.327 201 G HA2 0.271 4.231 3.960 -0.000 0.000 0.291 201 G HA3 0.271 4.231 3.960 -0.000 0.000 0.291 201 G C -1.938 172.991 174.900 0.048 0.000 1.290 201 G CA -0.080 45.091 45.100 0.119 0.000 0.857 201 G HN 0.136 nan 8.290 nan 0.000 0.520 202 V N -0.023 119.882 119.914 -0.014 0.000 2.851 202 V HA 0.691 4.811 4.120 -0.000 0.000 0.307 202 V C -0.974 175.072 176.094 -0.080 0.000 1.129 202 V CA -0.885 61.359 62.300 -0.094 0.000 0.932 202 V CB 1.624 33.393 31.823 -0.089 0.000 1.024 202 V HN 0.787 nan 8.190 nan 0.000 0.426 203 I N 5.740 126.235 120.570 -0.124 0.000 2.291 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 203 I C 0.238 176.300 176.117 -0.090 0.000 1.050 203 I CA 0.226 61.455 61.300 -0.118 0.000 1.245 203 I CB 1.466 39.359 38.000 -0.178 0.000 1.405 203 I HN 0.647 nan 8.210 nan 0.000 0.478 204 S N 4.758 120.433 115.700 -0.042 0.000 2.482 204 S HA 0.405 4.875 4.470 -0.000 0.000 0.303 204 S C 0.746 175.378 174.600 0.052 0.000 1.091 204 S CA -0.716 57.492 58.200 0.013 0.000 1.057 204 S CB 1.818 65.038 63.200 0.033 0.000 1.031 204 S HN 0.359 nan 8.310 nan 0.000 0.485 205 V N 4.592 124.574 119.914 0.113 0.000 2.346 205 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 205 V C 2.542 178.703 176.094 0.112 0.000 1.037 205 V CA 2.199 64.564 62.300 0.109 0.000 1.029 205 V CB -1.158 30.751 31.823 0.143 0.000 0.663 205 V HN 0.948 nan 8.190 nan 0.000 0.454 206 T N 0.991 115.651 114.554 0.176 0.000 2.737 206 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 206 T C 1.989 176.789 174.700 0.167 0.000 1.040 206 T CA 1.640 63.854 62.100 0.191 0.000 1.142 206 T CB -0.480 68.589 68.868 0.334 0.000 0.861 206 T HN 0.558 nan 8.240 nan 0.000 0.456 207 A N 2.065 124.985 122.820 0.166 0.000 2.131 207 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 207 A C 2.205 179.971 177.584 0.303 0.000 1.158 207 A CA 1.151 53.302 52.037 0.190 0.000 0.665 207 A CB -0.590 18.490 19.000 0.133 0.000 0.795 207 A HN 0.461 nan 8.150 nan 0.000 0.460 208 N N -0.104 118.741 118.700 0.241 0.000 2.205 208 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 208 N C 1.489 177.138 175.510 0.231 0.000 1.015 208 N CA 2.158 55.378 53.050 0.282 0.000 0.862 208 N CB -0.008 38.559 38.487 0.134 0.000 0.986 208 N HN 0.626 nan 8.380 nan 0.000 0.429 209 V N -4.360 115.648 119.914 0.157 0.000 3.502 209 V HA 0.607 4.727 4.120 -0.000 0.000 0.288 209 V C 0.520 176.692 176.094 0.129 0.000 1.461 209 V CA 0.116 62.453 62.300 0.062 0.000 1.029 209 V CB 0.553 32.373 31.823 -0.005 0.000 0.843 209 V HN 0.071 nan 8.190 nan 0.000 0.438 210 A N 0.136 123.066 122.820 0.184 0.000 3.308 210 A HA 0.887 5.207 4.320 -0.000 0.000 0.275 210 A C 1.264 178.933 177.584 0.140 0.000 0.950 210 A CA 0.459 52.586 52.037 0.150 0.000 0.987 210 A CB 0.454 19.510 19.000 0.093 0.000 1.146 210 A HN 0.738 nan 8.150 nan 0.000 0.488 211 A N 0.665 123.569 122.820 0.140 0.000 1.873 211 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 211 A C 2.099 179.656 177.584 -0.045 0.000 1.186 211 A CA 1.921 53.953 52.037 -0.007 0.000 0.616 211 A CB -0.307 18.445 19.000 -0.414 0.000 0.823 211 A HN 0.562 nan 8.150 nan 0.000 0.442 212 R N 0.203 120.658 120.500 -0.075 0.000 2.081 212 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 212 R C 1.806 178.105 176.300 -0.000 0.000 1.131 212 R CA 2.043 58.113 56.100 -0.050 0.000 0.960 212 R CB -0.543 29.729 30.300 -0.045 0.000 0.856 212 R HN 0.543 nan 8.270 nan 0.000 0.436 213 E N -0.448 119.768 120.200 0.026 0.000 2.077 213 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 213 E C 1.853 178.488 176.600 0.058 0.000 0.989 213 E CA 1.474 57.899 56.400 0.042 0.000 0.800 213 E CB -0.174 29.556 29.700 0.050 0.000 0.746 213 E HN 0.232 nan 8.360 nan 0.000 0.452 214 M N 0.014 119.657 119.600 0.072 0.000 2.132 214 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 214 M C 2.315 178.651 176.300 0.059 0.000 1.065 214 M CA 1.478 56.832 55.300 0.090 0.000 1.122 214 M CB -1.091 31.574 32.600 0.108 0.000 1.365 214 M HN 0.194 nan 8.290 nan 0.000 0.411 215 A N 0.530 123.370 122.820 0.034 0.000 1.883 215 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 215 A C 1.886 179.480 177.584 0.016 0.000 1.186 215 A CA 2.169 54.215 52.037 0.015 0.000 0.624 215 A CB -0.824 18.171 19.000 -0.009 0.000 0.822 215 A HN 0.409 nan 8.150 nan 0.000 0.444 216 D N -0.882 119.528 120.400 0.017 0.000 2.097 216 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 216 D C 1.938 178.255 176.300 0.029 0.000 0.989 216 D CA 1.547 55.557 54.000 0.016 0.000 0.827 216 D CB -0.395 40.414 40.800 0.015 0.000 0.966 216 D HN 0.512 nan 8.370 nan 0.000 0.456 217 M N 0.040 119.670 119.600 0.049 0.000 2.117 217 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 217 M C 2.010 178.352 176.300 0.069 0.000 1.065 217 M CA 1.384 56.726 55.300 0.070 0.000 1.114 217 M CB -0.034 32.626 32.600 0.101 0.000 1.361 217 M HN 0.075 nan 8.290 nan 0.000 0.408 218 C N 0.230 119.568 119.300 0.063 0.000 2.440 218 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 218 C C 2.673 177.689 174.990 0.043 0.000 1.295 218 C CA 1.210 60.266 59.018 0.064 0.000 1.738 218 C CB -1.017 26.756 27.740 0.055 0.000 1.987 218 C HN 0.597 nan 8.230 nan 0.000 0.492 219 K N 0.717 121.130 120.400 0.023 0.000 2.026 219 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 219 K C 1.911 178.500 176.600 -0.017 0.000 1.048 219 K CA 1.354 57.643 56.287 0.003 0.000 0.929 219 K CB -0.273 32.225 32.500 -0.004 0.000 0.713 219 K HN 0.415 nan 8.250 nan 0.000 0.439 220 L N 0.649 121.861 121.223 -0.019 0.000 2.012 220 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 220 L C 2.658 179.457 176.870 -0.120 0.000 1.073 220 L CA 1.468 56.273 54.840 -0.058 0.000 0.748 220 L CB -0.559 41.484 42.059 -0.027 0.000 0.891 220 L HN 0.320 nan 8.230 nan 0.000 0.431 221 A N -0.163 122.636 122.820 -0.034 0.000 1.902 221 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 221 A C 2.510 180.057 177.584 -0.063 0.000 1.181 221 A CA 1.674 53.708 52.037 -0.004 0.000 0.623 221 A CB -0.774 18.365 19.000 0.232 0.000 0.818 221 A HN 0.404 nan 8.150 nan 0.000 0.443 222 A N -0.273 122.545 122.820 -0.004 0.000 2.019 222 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 222 A C 1.764 179.316 177.584 -0.054 0.000 1.164 222 A CA 1.585 53.627 52.037 0.009 0.000 0.644 222 A CB -0.428 18.594 19.000 0.037 0.000 0.805 222 A HN 0.645 nan 8.150 nan 0.000 0.449 223 E N -1.568 118.563 120.200 -0.115 0.000 2.489 223 E HA 0.261 4.611 4.350 -0.000 0.000 0.193 223 E C 1.107 177.564 176.600 -0.239 0.000 1.057 223 E CA 0.259 56.579 56.400 -0.133 0.000 0.866 223 E CB -0.093 29.543 29.700 -0.107 0.000 0.916 223 E HN 0.723 nan 8.360 nan 0.000 0.500 224 G N 1.634 110.155 108.800 -0.465 0.000 2.148 224 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.254 224 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.254 224 G C 0.279 174.655 174.900 -0.874 0.000 0.981 224 G CA -0.135 44.477 45.100 -0.813 0.000 0.670 224 G HN 0.194 nan 8.290 nan 0.000 0.528 225 Q N 0.031 119.464 119.800 -0.612 0.000 3.150 225 Q HA 0.422 4.762 4.340 -0.000 0.000 0.297 225 Q C 0.954 176.812 176.000 -0.237 0.000 1.382 225 Q CA -0.376 55.241 55.803 -0.310 0.000 1.059 225 Q CB -0.266 28.375 28.738 -0.161 0.000 1.559 225 Q HN 0.473 nan 8.270 nan 0.000 0.548 226 F N 0.320 120.284 119.950 0.023 0.000 2.206 226 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 226 F C 2.240 178.057 175.800 0.029 0.000 1.090 226 F CA 0.867 58.884 58.000 0.027 0.000 1.323 226 F CB -0.564 38.451 39.000 0.025 0.000 1.028 226 F HN 0.406 nan 8.300 nan 0.000 0.492 227 A N 0.197 123.124 122.820 0.177 0.000 1.908 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 227 A C 2.056 179.689 177.584 0.081 0.000 1.181 227 A CA 2.005 54.109 52.037 0.111 0.000 0.627 227 A CB -0.759 18.287 19.000 0.077 0.000 0.818 227 A HN 0.346 nan 8.150 nan 0.000 0.445 228 E N -0.065 120.168 120.200 0.054 0.000 2.072 228 E HA 0.017 4.366 4.350 -0.000 0.000 0.191 228 E C 2.257 178.890 176.600 0.056 0.000 0.985 228 E CA 1.227 57.650 56.400 0.038 0.000 0.801 228 E CB -0.413 29.293 29.700 0.010 0.000 0.750 228 E HN 0.585 nan 8.360 nan 0.000 0.452 229 A N 1.204 124.068 122.820 0.073 0.000 1.902 229 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 229 A C 2.013 179.668 177.584 0.119 0.000 1.181 229 A CA 1.283 53.381 52.037 0.102 0.000 0.623 229 A CB -0.295 18.792 19.000 0.146 0.000 0.818 229 A HN 0.015 nan 8.150 nan 0.000 0.443 230 R N -0.389 120.189 120.500 0.129 0.000 2.096 230 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 230 R C 2.426 178.782 176.300 0.093 0.000 1.127 230 R CA 1.326 57.494 56.100 0.114 0.000 0.968 230 R CB -1.046 29.317 30.300 0.105 0.000 0.861 230 R HN 0.541 nan 8.270 nan 0.000 0.440 231 A N 1.336 124.203 122.820 0.078 0.000 1.908 231 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 231 A C 2.283 179.907 177.584 0.067 0.000 1.181 231 A CA 1.359 53.434 52.037 0.064 0.000 0.627 231 A CB -0.514 18.514 19.000 0.048 0.000 0.818 231 A HN 0.210 nan 8.150 nan 0.000 0.445 232 I N -0.511 120.102 120.570 0.071 0.000 2.252 232 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 232 I C 2.481 178.651 176.117 0.087 0.000 1.102 232 I CA 1.425 62.767 61.300 0.071 0.000 1.385 232 I CB -0.514 37.530 38.000 0.072 0.000 1.064 232 I HN 0.495 nan 8.210 nan 0.000 0.414 233 N N 0.667 119.438 118.700 0.118 0.000 2.104 233 N HA -0.247 4.492 4.740 -0.000 0.000 0.190 233 N C 1.905 177.482 175.510 0.112 0.000 1.024 233 N CA 1.411 54.557 53.050 0.161 0.000 0.853 233 N CB 0.079 38.672 38.487 0.176 0.000 1.008 233 N HN 0.470 nan 8.380 nan 0.000 0.424 234 Q N 0.270 120.130 119.800 0.100 0.000 2.119 234 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 234 Q C 2.194 178.279 176.000 0.142 0.000 0.972 234 Q CA 1.109 56.974 55.803 0.102 0.000 0.847 234 Q CB -0.146 28.652 28.738 0.100 0.000 0.903 234 Q HN 0.360 nan 8.270 nan 0.000 0.433 235 R N 0.868 121.449 120.500 0.134 0.000 2.120 235 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 235 R C 1.656 178.037 176.300 0.136 0.000 1.123 235 R CA 1.122 57.331 56.100 0.182 0.000 0.975 235 R CB -0.062 30.283 30.300 0.075 0.000 0.866 235 R HN 0.245 nan 8.270 nan 0.000 0.446 236 L N 0.292 121.499 121.223 -0.027 0.000 2.567 236 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 236 L C 2.218 178.806 176.870 -0.469 0.000 1.119 236 L CA -0.153 54.534 54.840 -0.254 0.000 0.871 236 L CB -0.065 41.767 42.059 -0.378 0.000 1.036 236 L HN 0.256 nan 8.230 nan 0.000 0.459 237 M N 1.212 120.674 119.600 -0.229 0.000 2.175 237 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 237 M C -0.844 175.399 176.300 -0.095 0.000 1.063 237 M CA 1.932 57.177 55.300 -0.092 0.000 1.119 237 M CB -0.965 31.658 32.600 0.039 0.000 1.377 237 M HN -0.090 nan 8.290 nan 0.000 0.415 238 P HA -0.123 nan 4.420 nan 0.000 0.216 238 P C 1.661 178.921 177.300 -0.067 0.000 1.150 238 P CA 1.378 64.372 63.100 -0.177 0.000 0.837 238 P CB -0.202 31.279 31.700 -0.366 0.000 0.786 239 L N -1.743 119.430 121.223 -0.084 0.000 2.056 239 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 239 L C 2.662 179.598 176.870 0.111 0.000 1.078 239 L CA 1.362 56.195 54.840 -0.012 0.000 0.749 239 L CB -1.117 40.920 42.059 -0.036 0.000 0.901 239 L HN 0.095 nan 8.230 nan 0.000 0.433 240 H N 0.090 119.226 119.070 0.110 0.000 2.390 240 H HA -0.141 4.414 4.556 -0.000 0.000 0.298 240 H C 2.097 177.576 175.328 0.251 0.000 1.106 240 H CA 1.395 57.548 56.048 0.174 0.000 1.297 240 H CB -0.358 29.466 29.762 0.104 0.000 1.375 240 H HN 0.382 nan 8.280 nan 0.000 0.509 241 N N 0.500 119.369 118.700 0.282 0.000 2.148 241 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 241 N C 1.706 177.374 175.510 0.262 0.000 1.031 241 N CA 0.701 53.889 53.050 0.229 0.000 0.848 241 N CB 0.082 38.638 38.487 0.114 0.000 1.005 241 N HN 0.164 nan 8.380 nan 0.000 0.427 242 K N 1.159 121.648 120.400 0.149 0.000 2.418 242 K HA 0.195 4.514 4.320 -0.000 0.000 0.195 242 K C 1.716 178.343 176.600 0.046 0.000 1.035 242 K CA 0.002 56.341 56.287 0.086 0.000 1.003 242 K CB -0.202 32.312 32.500 0.024 0.000 0.793 242 K HN 0.233 nan 8.250 nan 0.000 0.494 243 L N -0.081 121.153 121.223 0.020 0.000 2.633 243 L HA -0.023 4.317 4.340 -0.000 0.000 0.235 243 L C 0.543 177.071 176.870 -0.570 0.000 1.163 243 L CA 0.720 55.419 54.840 -0.235 0.000 0.859 243 L CB -0.261 41.625 42.059 -0.288 0.000 0.973 243 L HN 0.014 nan 8.230 nan 0.000 0.451 244 F N -3.026 116.955 119.950 0.052 0.000 2.735 244 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 244 F C 1.502 177.326 175.800 0.039 0.000 1.119 244 F CA -0.122 57.905 58.000 0.045 0.000 1.280 244 F CB 0.036 39.062 39.000 0.043 0.000 0.994 244 F HN -0.267 nan 8.300 nan 0.000 0.520 245 V N 0.034 120.020 119.914 0.119 0.000 2.490 245 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 245 V C 0.832 176.979 176.094 0.088 0.000 1.061 245 V CA 1.937 64.295 62.300 0.098 0.000 1.064 245 V CB -0.069 31.784 31.823 0.050 0.000 0.670 245 V HN 0.300 nan 8.190 nan 0.000 0.461 246 E N -0.540 119.695 120.200 0.059 0.000 2.359 246 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 246 E C -2.736 173.897 176.600 0.055 0.000 0.920 246 E CA -2.515 53.916 56.400 0.051 0.000 0.788 246 E CB 1.656 31.371 29.700 0.026 0.000 1.279 246 E HN 0.087 nan 8.360 nan 0.000 0.438 247 P HA -0.035 nan 4.420 nan 0.000 0.263 247 P C -0.749 176.578 177.300 0.044 0.000 1.195 247 P CA 0.058 63.207 63.100 0.081 0.000 0.762 247 P CB 0.231 31.968 31.700 0.062 0.000 0.799 248 N N 4.984 123.720 118.700 0.059 0.000 2.412 248 N HA -0.010 4.730 4.740 -0.000 0.000 0.258 248 N C -1.672 173.850 175.510 0.020 0.000 1.236 248 N CA -0.947 52.083 53.050 -0.033 0.000 0.882 248 N CB 0.076 38.577 38.487 0.022 0.000 1.066 248 N HN 0.289 nan 8.380 nan 0.000 0.465 249 P HA 0.189 nan 4.420 nan 0.000 0.262 249 P C 0.745 178.031 177.300 -0.023 0.000 1.651 249 P CA 0.009 63.088 63.100 -0.036 0.000 1.119 249 P CB -0.001 31.690 31.700 -0.013 0.000 1.552 250 I N 1.125 121.688 120.570 -0.011 0.000 2.127 250 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 250 I C -0.571 175.566 176.117 0.034 0.000 1.075 250 I CA 1.770 63.079 61.300 0.015 0.000 1.334 250 I CB -1.940 36.069 38.000 0.015 0.000 1.040 250 I HN 0.073 nan 8.210 nan 0.000 0.405 251 P HA -0.121 nan 4.420 nan 0.000 0.216 251 P C 2.003 179.346 177.300 0.072 0.000 1.153 251 P CA 1.029 64.146 63.100 0.028 0.000 0.844 251 P CB 0.051 31.716 31.700 -0.057 0.000 0.787 252 V N -0.025 119.876 119.914 -0.023 0.000 2.515 252 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 252 V C 2.065 178.162 176.094 0.004 0.000 1.058 252 V CA 1.846 64.135 62.300 -0.019 0.000 1.064 252 V CB -0.808 30.975 31.823 -0.068 0.000 0.675 252 V HN 0.036 nan 8.190 nan 0.000 0.461 253 K N -1.311 119.101 120.400 0.020 0.000 2.057 253 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 253 K C 1.842 178.450 176.600 0.014 0.000 1.050 253 K CA 1.996 58.290 56.287 0.011 0.000 0.935 253 K CB -0.358 32.155 32.500 0.022 0.000 0.715 253 K HN 0.685 nan 8.250 nan 0.000 0.439 254 W N 1.585 122.857 121.300 -0.047 0.000 2.335 254 W HA -0.245 4.415 4.660 -0.000 0.000 0.311 254 W C 2.173 178.663 176.519 -0.048 0.000 1.213 254 W CA 2.291 59.610 57.345 -0.043 0.000 1.274 254 W CB -0.409 29.027 29.460 -0.039 0.000 1.148 254 W HN 0.083 nan 8.180 nan 0.000 0.498 255 A N -0.323 122.483 122.820 -0.023 0.000 1.908 255 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 255 A C 1.991 179.392 177.584 -0.305 0.000 1.181 255 A CA 2.059 53.982 52.037 -0.190 0.000 0.627 255 A CB -1.558 17.456 19.000 0.024 0.000 0.818 255 A HN 0.439 nan 8.150 nan 0.000 0.445 256 C N -0.631 118.541 119.300 -0.213 0.000 2.413 256 C HA -0.092 4.367 4.460 -0.000 0.000 0.277 256 C C 2.708 177.523 174.990 -0.291 0.000 1.265 256 C CA 1.345 60.229 59.018 -0.224 0.000 1.752 256 C CB -0.931 26.722 27.740 -0.146 0.000 1.998 256 C HN 0.681 nan 8.230 nan 0.000 0.489 257 K N 1.230 121.416 120.400 -0.356 0.000 2.025 257 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 257 K C 2.186 178.508 176.600 -0.464 0.000 1.049 257 K CA 1.604 57.669 56.287 -0.369 0.000 0.933 257 K CB -0.349 31.935 32.500 -0.360 0.000 0.714 257 K HN 0.402 nan 8.250 nan 0.000 0.438 258 A N 1.278 123.647 122.820 -0.751 0.000 1.978 258 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 258 A C 1.960 179.314 177.584 -0.383 0.000 1.170 258 A CA 1.154 52.775 52.037 -0.693 0.000 0.636 258 A CB -0.374 17.943 19.000 -1.139 0.000 0.810 258 A HN 0.341 nan 8.150 nan 0.000 0.448 259 L N -1.378 119.639 121.223 -0.342 0.000 2.592 259 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 259 L C 1.612 178.345 176.870 -0.228 0.000 1.127 259 L CA 0.450 55.141 54.840 -0.249 0.000 0.884 259 L CB -0.160 41.751 42.059 -0.247 0.000 1.065 259 L HN 0.563 nan 8.230 nan 0.000 0.457 260 G N 0.165 108.829 108.800 -0.226 0.000 2.148 260 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 260 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 260 G C 0.782 175.572 174.900 -0.184 0.000 0.981 260 G CA 0.420 45.411 45.100 -0.180 0.000 0.670 260 G HN 0.342 nan 8.290 nan 0.000 0.528 261 L N -0.486 120.600 121.223 -0.228 0.000 2.270 261 L HA 0.283 4.623 4.340 -0.000 0.000 0.210 261 L C 1.547 178.326 176.870 -0.152 0.000 1.104 261 L CA 1.329 56.031 54.840 -0.229 0.000 0.804 261 L CB -0.068 41.800 42.059 -0.319 0.000 0.937 261 L HN 0.485 nan 8.230 nan 0.000 0.450 262 V N -5.425 114.403 119.914 -0.143 0.000 3.001 262 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 262 V C 0.643 176.678 176.094 -0.098 0.000 1.099 262 V CA -0.396 61.844 62.300 -0.101 0.000 0.989 262 V CB 1.530 33.301 31.823 -0.087 0.000 1.040 262 V HN -0.072 nan 8.190 nan 0.000 0.434 263 A N 1.912 124.690 122.820 -0.069 0.000 1.930 263 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 263 A C 1.311 178.861 177.584 -0.056 0.000 1.176 263 A CA 1.605 53.606 52.037 -0.060 0.000 0.632 263 A CB -0.425 18.551 19.000 -0.040 0.000 0.819 263 A HN 1.687 nan 8.150 nan 0.000 0.445 264 T N -2.505 112.020 114.554 -0.047 0.000 2.896 264 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 264 T C -0.842 173.841 174.700 -0.029 0.000 1.108 264 T CA 0.028 62.109 62.100 -0.030 0.000 1.004 264 T CB 1.918 70.779 68.868 -0.010 0.000 1.159 264 T HN 0.158 nan 8.240 nan 0.000 0.499 265 D N 0.537 120.936 120.400 -0.002 0.000 2.525 265 D HA 0.152 4.791 4.640 -0.000 0.000 0.229 265 D C 0.133 176.456 176.300 0.038 0.000 1.202 265 D CA -0.304 53.709 54.000 0.021 0.000 0.828 265 D CB -0.467 40.377 40.800 0.073 0.000 1.008 265 D HN 0.504 nan 8.370 nan 0.000 0.493 266 T N 1.038 115.606 114.554 0.023 0.000 2.928 266 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 266 T C 0.324 175.034 174.700 0.018 0.000 1.035 266 T CA 0.142 62.255 62.100 0.022 0.000 1.145 266 T CB 0.688 69.564 68.868 0.013 0.000 0.963 266 T HN 0.094 nan 8.240 nan 0.000 0.545 267 L N 2.317 123.552 121.223 0.019 0.000 2.279 267 L HA 0.611 4.950 4.340 -0.000 0.000 0.262 267 L C 0.488 177.365 176.870 0.012 0.000 1.019 267 L CA -1.105 53.744 54.840 0.015 0.000 0.823 267 L CB 1.341 43.410 42.059 0.017 0.000 1.358 267 L HN 0.414 nan 8.230 nan 0.000 0.432 268 R N 0.489 120.995 120.500 0.010 0.000 2.428 268 R HA 0.551 4.891 4.340 -0.000 0.000 0.294 268 R C -0.986 175.320 176.300 0.010 0.000 1.000 268 R CA -0.833 55.273 56.100 0.010 0.000 0.960 268 R CB 0.921 31.227 30.300 0.010 0.000 1.076 268 R HN 0.417 nan 8.270 nan 0.000 0.475 269 L N 4.602 125.832 121.223 0.010 0.000 2.525 269 L HA 0.036 4.376 4.340 -0.000 0.000 0.278 269 L C -1.013 175.862 176.870 0.008 0.000 1.218 269 L CA -0.775 54.071 54.840 0.009 0.000 0.878 269 L CB 0.469 42.533 42.059 0.009 0.000 1.127 269 L HN 0.504 nan 8.230 nan 0.000 0.492 270 P HA 0.064 nan 4.420 nan 0.000 0.262 270 P C -0.003 177.303 177.300 0.010 0.000 1.304 270 P CA 0.033 63.138 63.100 0.008 0.000 0.859 270 P CB 0.490 32.194 31.700 0.007 0.000 1.310 271 M N 1.160 120.766 119.600 0.011 0.000 2.238 271 M HA 0.185 4.665 4.480 -0.000 0.000 0.347 271 M C 0.793 177.101 176.300 0.014 0.000 1.173 271 M CA 0.705 56.013 55.300 0.014 0.000 1.147 271 M CB 0.482 33.090 32.600 0.013 0.000 1.547 271 M HN -0.032 nan 8.290 nan 0.000 0.455 272 T N 0.797 115.360 114.554 0.015 0.000 2.916 272 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 272 T C -2.770 171.941 174.700 0.019 0.000 1.055 272 T CA -2.065 60.044 62.100 0.015 0.000 1.009 272 T CB 1.491 70.366 68.868 0.011 0.000 1.118 272 T HN 0.286 nan 8.240 nan 0.000 0.497 273 P HA 0.189 nan 4.420 nan 0.000 0.267 273 P C 0.138 177.444 177.300 0.010 0.000 1.200 273 P CA -0.529 62.588 63.100 0.029 0.000 0.772 273 P CB 0.294 32.011 31.700 0.028 0.000 0.855 274 I N 2.048 122.621 120.570 0.005 0.000 2.815 274 I HA -0.039 4.131 4.170 -0.000 0.000 0.291 274 I C 0.940 177.010 176.117 -0.078 0.000 1.209 274 I CA 0.343 61.613 61.300 -0.050 0.000 1.431 274 I CB 0.510 38.442 38.000 -0.114 0.000 1.351 274 I HN 0.449 nan 8.210 nan 0.000 0.585 275 T N 2.234 116.750 114.554 -0.063 0.000 2.828 275 T HA 0.100 4.450 4.350 -0.000 0.000 0.290 275 T C 0.877 175.521 174.700 -0.094 0.000 1.019 275 T CA -0.535 61.536 62.100 -0.048 0.000 1.031 275 T CB 0.929 69.795 68.868 -0.002 0.000 1.001 275 T HN 0.601 nan 8.240 nan 0.000 0.531 276 D N -0.450 119.911 120.400 -0.065 0.000 2.123 276 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 276 D C 1.725 177.970 176.300 -0.091 0.000 0.992 276 D CA 1.530 55.475 54.000 -0.093 0.000 0.833 276 D CB -0.578 40.194 40.800 -0.046 0.000 0.954 276 D HN 0.820 nan 8.370 nan 0.000 0.455 277 H N 0.517 119.520 119.070 -0.111 0.000 2.319 277 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 277 H C 2.067 177.322 175.328 -0.121 0.000 1.092 277 H CA 2.031 58.022 56.048 -0.095 0.000 1.302 277 H CB -0.333 29.391 29.762 -0.064 0.000 1.373 277 H HN 0.175 nan 8.280 nan 0.000 0.497 278 G N 0.717 109.476 108.800 -0.069 0.000 2.418 278 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 278 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 278 G C 2.023 176.734 174.900 -0.315 0.000 1.158 278 G CA 0.611 45.617 45.100 -0.157 0.000 0.771 278 G HN 0.370 nan 8.290 nan 0.000 0.545 279 R N 0.369 120.608 120.500 -0.435 0.000 2.083 279 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 279 R C 2.071 178.005 176.300 -0.610 0.000 1.137 279 R CA 1.889 57.511 56.100 -0.796 0.000 0.951 279 R CB -0.309 29.458 30.300 -0.889 0.000 0.851 279 R HN 0.215 nan 8.270 nan 0.000 0.434 280 D N 0.320 120.491 120.400 -0.382 0.000 2.144 280 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 280 D C 1.933 178.105 176.300 -0.214 0.000 0.984 280 D CA 1.197 55.047 54.000 -0.250 0.000 0.834 280 D CB -0.140 40.543 40.800 -0.194 0.000 0.955 280 D HN 0.357 nan 8.370 nan 0.000 0.465 281 I N 0.391 120.799 120.570 -0.269 0.000 2.202 281 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 281 I C 2.383 178.432 176.117 -0.113 0.000 1.091 281 I CA 0.593 61.774 61.300 -0.198 0.000 1.368 281 I CB -0.104 37.745 38.000 -0.251 0.000 1.058 281 I HN -0.118 nan 8.210 nan 0.000 0.410 282 V N 0.945 120.783 119.914 -0.126 0.000 2.343 282 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 282 V C 2.490 178.651 176.094 0.112 0.000 1.051 282 V CA 1.923 64.225 62.300 0.003 0.000 1.036 282 V CB -0.757 31.101 31.823 0.059 0.000 0.654 282 V HN 0.412 nan 8.190 nan 0.000 0.451 283 K N 0.474 120.920 120.400 0.077 0.000 2.063 283 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 283 K C 2.181 178.847 176.600 0.110 0.000 1.048 283 K CA 1.627 58.040 56.287 0.210 0.000 0.928 283 K CB -0.351 32.253 32.500 0.173 0.000 0.713 283 K HN 0.431 nan 8.250 nan 0.000 0.442 284 A N 0.886 123.730 122.820 0.040 0.000 1.902 284 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 284 A C 2.311 179.935 177.584 0.067 0.000 1.181 284 A CA 1.779 53.840 52.037 0.040 0.000 0.623 284 A CB -0.781 18.221 19.000 0.002 0.000 0.818 284 A HN 0.481 nan 8.150 nan 0.000 0.443 285 A N -0.406 122.443 122.820 0.048 0.000 1.972 285 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 285 A C 2.145 179.782 177.584 0.088 0.000 1.169 285 A CA 1.389 53.455 52.037 0.048 0.000 0.635 285 A CB -0.522 18.483 19.000 0.008 0.000 0.810 285 A HN 0.472 nan 8.150 nan 0.000 0.446 286 L N -1.021 120.258 121.223 0.093 0.000 2.056 286 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 286 L C 2.866 179.781 176.870 0.074 0.000 1.078 286 L CA 1.485 56.374 54.840 0.081 0.000 0.749 286 L CB -0.491 41.621 42.059 0.088 0.000 0.901 286 L HN 0.480 nan 8.230 nan 0.000 0.433 287 Q N -1.313 118.536 119.800 0.081 0.000 2.119 287 Q HA -0.230 4.109 4.340 -0.000 0.000 0.201 287 Q C 2.189 178.227 176.000 0.064 0.000 0.972 287 Q CA 1.185 57.023 55.803 0.060 0.000 0.847 287 Q CB -0.228 28.542 28.738 0.054 0.000 0.903 287 Q HN 0.493 nan 8.270 nan 0.000 0.433 288 H N 0.418 119.491 119.070 0.006 0.000 2.387 288 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 288 H C 1.582 176.908 175.328 -0.004 0.000 1.090 288 H CA 1.643 57.692 56.048 0.001 0.000 1.332 288 H CB 0.189 29.950 29.762 -0.001 0.000 1.386 288 H HN 0.257 nan 8.280 nan 0.000 0.516 289 A N -0.096 122.829 122.820 0.176 0.000 2.206 289 A HA 0.172 4.492 4.320 -0.000 0.000 0.211 289 A C 1.873 179.472 177.584 0.025 0.000 1.158 289 A CA 1.069 53.169 52.037 0.105 0.000 0.761 289 A CB -0.656 18.393 19.000 0.082 0.000 0.801 289 A HN 0.667 nan 8.150 nan 0.000 0.473 290 G N -1.126 107.676 108.800 0.005 0.000 2.176 290 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 290 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 290 G C 0.514 175.414 174.900 0.000 0.000 1.024 290 G CA 0.556 45.650 45.100 -0.010 0.000 0.755 290 G HN 0.517 nan 8.290 nan 0.000 0.507 291 L N -1.995 119.233 121.223 0.009 0.000 2.590 291 L HA 0.578 4.918 4.340 -0.000 0.000 0.227 291 L C 0.936 177.797 176.870 -0.015 0.000 1.099 291 L CA 0.130 54.970 54.840 -0.000 0.000 0.872 291 L CB 0.243 42.305 42.059 0.004 0.000 1.088 291 L HN 0.323 nan 8.230 nan 0.000 0.479 292 L N 0.000 121.221 121.223 -0.004 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 292 L CB 0.000 42.063 42.059 0.007 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502