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 2g04_1_E DATA FIRST_RESID 4 DATA SEQUENCE GGPLAGVKVI ELGGIGPGPH AGMVLADLGA DVVRVRRPGG LTMPSEDRDL DATA SEQUENCE LHRGKRIVDL DVXXXPQAML ELAAKADVLL DCFRPGTCER LGIGPDDCAS DATA SEQUENCE VNPRLIFARI TGWGQDGPLA STAGHDINYL SQTGALAAFG YADRPPMPPL DATA SEQUENCE NLVADFGGGS MLVLLGIVVA LYERERSGVG QVVDAAMVDG VSVLAQMMWT DATA SEQUENCE MKGIGSLRDQ RESFLLDGGA PFYRCYETSD GKYMAVGAIE PQFFAALLSG DATA SEQUENCE LGLSAADVPT QLDVAGYPQM YDIFAERFAS RTRDEWTRVF AGTDACVTPV DATA SEQUENCE LAWSEAANND HLKARSTVIT AHGVQQAAPA PRFSRTPAGP VRPPPAAATP DATA SEQUENCE IDEINW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.896 174.900 -0.007 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 G N 3.875 112.667 108.800 -0.015 0.000 2.879 5 G HA2 0.115 4.075 3.960 0.000 0.000 0.686 5 G HA3 0.115 4.075 3.960 0.000 0.000 0.686 5 G C -1.028 173.813 174.900 -0.098 0.000 1.115 5 G CA -0.070 45.010 45.100 -0.034 0.000 0.770 5 G HN 0.723 nan 8.290 nan 0.000 0.601 6 P HA -0.009 nan 4.420 nan 0.000 0.230 6 P C 1.614 178.816 177.300 -0.163 0.000 1.158 6 P CA 0.755 63.691 63.100 -0.274 0.000 0.769 6 P CB 0.278 31.607 31.700 -0.619 0.000 0.807 7 L N -0.935 120.226 121.223 -0.104 0.000 2.607 7 L HA 0.272 4.612 4.340 0.000 0.000 0.228 7 L C 0.991 177.833 176.870 -0.045 0.000 1.123 7 L CA -0.474 54.332 54.840 -0.058 0.000 0.890 7 L CB -0.282 41.762 42.059 -0.025 0.000 1.103 7 L HN -0.154 nan 8.230 nan 0.000 0.468 8 A N 0.069 122.861 122.820 -0.047 0.000 2.580 8 A HA 0.320 4.640 4.320 0.000 0.000 0.244 8 A C 1.344 178.904 177.584 -0.039 0.000 1.045 8 A CA 1.104 53.122 52.037 -0.032 0.000 0.761 8 A CB -0.340 18.643 19.000 -0.029 0.000 0.962 8 A HN 0.613 nan 8.150 nan 0.000 0.512 9 G N 1.265 110.042 108.800 -0.038 0.000 2.352 9 G HA2 -0.139 3.821 3.960 0.000 0.000 0.204 9 G HA3 -0.139 3.821 3.960 0.000 0.000 0.204 9 G C 0.214 175.053 174.900 -0.101 0.000 1.004 9 G CA -0.108 44.955 45.100 -0.061 0.000 0.648 9 G HN 1.413 nan 8.290 nan 0.000 0.491 10 V N 3.688 123.548 119.914 -0.089 0.000 2.555 10 V HA 0.405 4.525 4.120 0.000 0.000 0.286 10 V C 0.218 176.214 176.094 -0.164 0.000 1.044 10 V CA -0.305 61.923 62.300 -0.120 0.000 1.026 10 V CB 1.417 33.197 31.823 -0.072 0.000 0.981 10 V HN 0.285 nan 8.190 nan 0.000 0.480 11 K N 4.650 124.861 120.400 -0.315 0.000 2.227 11 K HA 0.581 4.901 4.320 0.000 0.000 0.280 11 K C -0.789 175.670 176.600 -0.236 0.000 1.041 11 K CA -0.401 55.575 56.287 -0.518 0.000 0.905 11 K CB 1.690 33.379 32.500 -1.351 0.000 1.068 11 K HN 0.406 nan 8.250 nan 0.000 0.470 12 V N 4.011 123.942 119.914 0.028 0.000 2.540 12 V HA 0.462 4.582 4.120 0.000 0.000 0.302 12 V C 0.061 176.302 176.094 0.245 0.000 1.035 12 V CA -0.909 61.455 62.300 0.106 0.000 0.873 12 V CB 1.788 33.654 31.823 0.072 0.000 0.992 12 V HN 0.597 nan 8.190 nan 0.000 0.428 13 I N 3.216 123.894 120.570 0.181 0.000 2.371 13 I HA 0.374 4.544 4.170 0.000 0.000 0.282 13 I C 0.217 176.385 176.117 0.085 0.000 1.031 13 I CA -0.199 61.206 61.300 0.176 0.000 1.180 13 I CB 1.289 39.403 38.000 0.190 0.000 1.336 13 I HN 0.707 nan 8.210 nan 0.000 0.467 14 E N 5.182 125.426 120.200 0.074 0.000 2.180 14 E HA 0.194 4.544 4.350 0.000 0.000 0.283 14 E C -0.208 176.411 176.600 0.032 0.000 1.061 14 E CA -0.365 56.058 56.400 0.038 0.000 0.861 14 E CB 1.056 30.788 29.700 0.053 0.000 1.056 14 E HN 0.510 nan 8.360 nan 0.000 0.407 15 L N 3.780 125.009 121.223 0.009 0.000 2.428 15 L HA 0.297 4.637 4.340 0.000 0.000 0.190 15 L C 1.267 178.033 176.870 -0.172 0.000 1.255 15 L CA 1.140 56.009 54.840 0.049 0.000 0.848 15 L CB -0.958 41.229 42.059 0.213 0.000 1.088 15 L HN 0.645 nan 8.230 nan 0.000 0.500 16 G N -1.108 107.375 108.800 -0.530 0.000 2.647 16 G HA2 0.358 4.318 3.960 0.000 0.000 0.234 16 G HA3 0.358 4.318 3.960 0.000 0.000 0.234 16 G C -0.100 174.577 174.900 -0.372 0.000 1.252 16 G CA 0.298 44.836 45.100 -0.937 0.000 0.846 16 G HN 0.536 nan 8.290 nan 0.000 0.589 17 G N -0.169 108.461 108.800 -0.285 0.000 3.003 17 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 17 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 17 G C -0.979 173.897 174.900 -0.041 0.000 1.553 17 G CA -0.405 44.644 45.100 -0.085 0.000 1.078 17 G HN 1.285 nan 8.290 nan 0.000 0.550 18 I N -0.260 120.294 120.570 -0.025 0.000 2.772 18 I HA 0.584 4.754 4.170 0.000 0.000 0.280 18 I C 0.791 176.913 176.117 0.009 0.000 1.623 18 I CA -0.139 61.155 61.300 -0.010 0.000 1.119 18 I CB 0.434 38.425 38.000 -0.015 0.000 1.545 18 I HN 1.276 nan 8.210 nan 0.000 0.419 19 G N 5.988 114.814 108.800 0.044 0.000 2.704 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.344 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.344 19 G C -0.671 174.383 174.900 0.255 0.000 1.200 19 G CA 1.195 46.393 45.100 0.163 0.000 0.962 19 G HN 0.671 nan 8.290 nan 0.000 0.552 20 P HA -0.221 nan 4.420 nan 0.000 0.218 20 P C 2.069 179.450 177.300 0.134 0.000 1.165 20 P CA 3.390 66.584 63.100 0.156 0.000 0.922 20 P CB -1.012 30.696 31.700 0.014 0.000 0.794 21 G N 1.349 110.180 108.800 0.052 0.000 2.628 21 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 21 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 21 G C -0.420 174.501 174.900 0.035 0.000 1.240 21 G CA 2.226 47.336 45.100 0.017 0.000 0.792 21 G HN 0.313 nan 8.290 nan 0.000 0.593 22 P HA -0.205 nan 4.420 nan 0.000 0.216 22 P C 1.512 178.787 177.300 -0.042 0.000 1.153 22 P CA 1.767 64.852 63.100 -0.025 0.000 0.848 22 P CB -0.387 31.236 31.700 -0.128 0.000 0.787 23 H N 0.890 119.911 119.070 -0.081 0.000 2.390 23 H HA -0.117 4.439 4.556 0.000 0.000 0.298 23 H C 1.753 177.034 175.328 -0.078 0.000 1.106 23 H CA 2.064 58.032 56.048 -0.132 0.000 1.297 23 H CB -0.367 29.281 29.762 -0.190 0.000 1.375 23 H HN 0.031 nan 8.280 nan 0.000 0.509 24 A N 0.488 123.371 122.820 0.106 0.000 1.855 24 A HA -0.063 4.257 4.320 0.000 0.000 0.215 24 A C 2.871 180.441 177.584 -0.024 0.000 1.191 24 A CA 1.443 53.516 52.037 0.060 0.000 0.613 24 A CB -1.337 17.712 19.000 0.082 0.000 0.829 24 A HN 0.548 nan 8.150 nan 0.000 0.442 25 G N -0.668 108.124 108.800 -0.014 0.000 2.475 25 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 25 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 25 G C 1.591 176.466 174.900 -0.042 0.000 1.125 25 G CA 1.292 46.388 45.100 -0.008 0.000 0.755 25 G HN 0.495 nan 8.290 nan 0.000 0.565 26 M N 0.493 120.021 119.600 -0.121 0.000 2.132 26 M HA -0.050 4.430 4.480 0.000 0.000 0.263 26 M C 2.478 178.686 176.300 -0.153 0.000 1.065 26 M CA 1.317 56.519 55.300 -0.163 0.000 1.122 26 M CB -0.128 32.298 32.600 -0.290 0.000 1.365 26 M HN 0.125 nan 8.290 nan 0.000 0.411 27 V N 1.162 120.963 119.914 -0.188 0.000 2.358 27 V HA -0.272 3.848 4.120 0.000 0.000 0.246 27 V C 2.432 178.505 176.094 -0.035 0.000 1.047 27 V CA 1.174 63.405 62.300 -0.116 0.000 1.035 27 V CB -0.946 30.818 31.823 -0.098 0.000 0.658 27 V HN 0.397 nan 8.190 nan 0.000 0.452 28 L N 0.641 121.851 121.223 -0.022 0.000 2.043 28 L HA -0.180 4.160 4.340 0.000 0.000 0.212 28 L C 2.623 179.497 176.870 0.006 0.000 1.075 28 L CA 2.362 57.205 54.840 0.004 0.000 0.752 28 L CB -1.456 40.609 42.059 0.010 0.000 0.891 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 A N -0.699 122.120 122.820 -0.003 0.000 1.858 29 A HA -0.215 4.105 4.320 0.000 0.000 0.216 29 A C 1.985 179.572 177.584 0.005 0.000 1.190 29 A CA 1.822 53.862 52.037 0.006 0.000 0.617 29 A CB -0.801 18.200 19.000 0.001 0.000 0.827 29 A HN 0.411 nan 8.150 nan 0.000 0.443 30 D N -0.385 120.009 120.400 -0.010 0.000 2.271 30 D HA -0.100 4.540 4.640 0.000 0.000 0.207 30 D C 1.155 177.475 176.300 0.034 0.000 0.983 30 D CA 0.697 54.698 54.000 0.003 0.000 0.878 30 D CB -0.070 40.718 40.800 -0.020 0.000 0.920 30 D HN 0.230 nan 8.370 nan 0.000 0.479 31 L N -1.185 120.060 121.223 0.038 0.000 2.628 31 L HA 0.296 4.636 4.340 0.000 0.000 0.229 31 L C 1.742 178.623 176.870 0.018 0.000 1.137 31 L CA 0.625 55.499 54.840 0.058 0.000 0.909 31 L CB -0.134 41.974 42.059 0.082 0.000 1.137 31 L HN 0.203 nan 8.230 nan 0.000 0.470 32 G N -0.876 107.933 108.800 0.015 0.000 2.278 32 G HA2 -0.203 3.757 3.960 0.000 0.000 0.210 32 G HA3 -0.203 3.757 3.960 0.000 0.000 0.210 32 G C 0.711 175.616 174.900 0.009 0.000 1.000 32 G CA 0.040 45.143 45.100 0.006 0.000 0.635 32 G HN 0.570 nan 8.290 nan 0.000 0.495 33 A N 0.413 123.238 122.820 0.009 0.000 2.492 33 A HA 0.427 4.747 4.320 0.000 0.000 0.236 33 A C 0.289 177.899 177.584 0.043 0.000 1.078 33 A CA 0.981 53.026 52.037 0.013 0.000 0.773 33 A CB 0.204 19.211 19.000 0.012 0.000 1.023 33 A HN 0.386 nan 8.150 nan 0.000 0.504 34 D N 1.753 122.193 120.400 0.067 0.000 2.485 34 D HA 0.393 5.033 4.640 0.000 0.000 0.221 34 D C -0.534 175.898 176.300 0.220 0.000 1.112 34 D CA -0.077 54.014 54.000 0.151 0.000 0.911 34 D CB 0.514 41.442 40.800 0.213 0.000 1.019 34 D HN 0.176 nan 8.370 nan 0.000 0.516 35 V N 2.537 122.544 119.914 0.155 0.000 2.686 35 V HA 0.438 4.558 4.120 0.000 0.000 0.295 35 V C 0.493 176.676 176.094 0.148 0.000 1.057 35 V CA -0.665 61.727 62.300 0.154 0.000 1.012 35 V CB 1.952 33.829 31.823 0.089 0.000 1.006 35 V HN 0.270 nan 8.190 nan 0.000 0.477 36 V N 4.352 124.352 119.914 0.144 0.000 2.577 36 V HA 0.397 4.517 4.120 0.000 0.000 0.294 36 V C 0.012 176.125 176.094 0.033 0.000 1.052 36 V CA -0.760 61.566 62.300 0.043 0.000 0.891 36 V CB 1.695 33.477 31.823 -0.068 0.000 1.017 36 V HN 0.814 nan 8.190 nan 0.000 0.436 37 R N 2.205 122.701 120.500 -0.006 0.000 2.649 37 R HA 0.734 5.074 4.340 0.000 0.000 0.270 37 R C -0.964 175.324 176.300 -0.020 0.000 1.105 37 R CA -0.367 55.726 56.100 -0.011 0.000 1.193 37 R CB 1.759 32.020 30.300 -0.065 0.000 1.120 37 R HN 0.450 nan 8.270 nan 0.000 0.561 38 V N 2.629 122.544 119.914 0.002 0.000 2.555 38 V HA 0.268 4.388 4.120 0.000 0.000 0.283 38 V C -1.168 174.948 176.094 0.037 0.000 1.020 38 V CA -0.948 61.363 62.300 0.018 0.000 0.883 38 V CB 1.375 33.231 31.823 0.054 0.000 1.030 38 V HN 0.755 nan 8.190 nan 0.000 0.448 39 R N 3.465 123.972 120.500 0.012 0.000 2.561 39 R HA 0.748 5.088 4.340 0.000 0.000 0.297 39 R C 0.130 176.446 176.300 0.026 0.000 0.969 39 R CA -0.913 55.203 56.100 0.027 0.000 0.879 39 R CB 1.228 31.524 30.300 -0.007 0.000 1.178 39 R HN 0.651 nan 8.270 nan 0.000 0.445 40 R N 3.094 123.623 120.500 0.049 0.000 3.016 40 R HA 0.048 4.388 4.340 0.000 0.000 0.285 40 R C -1.556 174.755 176.300 0.017 0.000 1.041 40 R CA -0.643 55.478 56.100 0.036 0.000 1.196 40 R CB -0.571 29.758 30.300 0.048 0.000 1.160 40 R HN 0.526 nan 8.270 nan 0.000 0.530 41 P HA -0.196 nan 4.420 nan 0.000 0.205 41 P C 1.514 178.817 177.300 0.006 0.000 1.193 41 P CA 1.827 64.929 63.100 0.004 0.000 0.929 41 P CB -0.708 30.995 31.700 0.004 0.000 0.772 42 G N 0.196 109.002 108.800 0.011 0.000 2.802 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.222 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.222 42 G C 0.927 175.833 174.900 0.011 0.000 1.248 42 G CA 1.933 47.040 45.100 0.012 0.000 0.787 42 G HN 0.742 nan 8.290 nan 0.000 0.643 43 G N -1.135 107.676 108.800 0.018 0.000 2.392 43 G HA2 0.049 4.009 3.960 0.000 0.000 0.256 43 G HA3 0.049 4.009 3.960 0.000 0.000 0.256 43 G C -0.160 174.749 174.900 0.014 0.000 0.920 43 G CA 0.124 45.233 45.100 0.016 0.000 1.316 43 G HN 0.952 nan 8.290 nan 0.000 0.416 44 L N 2.528 123.765 121.223 0.022 0.000 2.422 44 L HA 0.541 4.881 4.340 0.000 0.000 0.256 44 L C 0.970 177.854 176.870 0.022 0.000 1.202 44 L CA 0.291 55.144 54.840 0.020 0.000 1.119 44 L CB 0.261 42.335 42.059 0.024 0.000 1.383 44 L HN 0.611 nan 8.230 nan 0.000 0.411 45 T N -0.256 114.309 114.554 0.018 0.000 2.928 45 T HA 0.744 5.094 4.350 0.000 0.000 0.296 45 T C -0.405 174.307 174.700 0.020 0.000 1.000 45 T CA -0.848 61.266 62.100 0.023 0.000 0.989 45 T CB 1.888 70.773 68.868 0.030 0.000 1.005 45 T HN 0.267 nan 8.240 nan 0.000 0.442 46 M N 2.621 122.232 119.600 0.018 0.000 2.336 46 M HA 0.838 5.318 4.480 0.000 0.000 0.342 46 M C -2.884 173.425 176.300 0.015 0.000 1.128 46 M CA -1.443 53.865 55.300 0.013 0.000 1.016 46 M CB 0.397 33.001 32.600 0.007 0.000 1.665 46 M HN 0.360 nan 8.290 nan 0.000 0.445 47 P HA 0.438 nan 4.420 nan 0.000 0.279 47 P C -1.077 176.235 177.300 0.020 0.000 1.282 47 P CA -0.670 62.437 63.100 0.011 0.000 0.788 47 P CB 0.383 32.085 31.700 0.004 0.000 1.139 48 S N -0.152 115.554 115.700 0.010 0.000 2.562 48 S HA 0.026 4.496 4.470 0.000 0.000 0.281 48 S C 1.087 175.693 174.600 0.011 0.000 1.333 48 S CA -0.517 57.685 58.200 0.004 0.000 1.052 48 S CB 0.407 63.604 63.200 -0.004 0.000 0.884 48 S HN 0.358 nan 8.310 nan 0.000 0.506 49 E N 2.739 122.932 120.200 -0.011 0.000 2.119 49 E HA -0.304 4.046 4.350 0.000 0.000 0.221 49 E C 1.523 178.120 176.600 -0.004 0.000 1.062 49 E CA 2.362 58.739 56.400 -0.039 0.000 0.894 49 E CB -1.015 28.605 29.700 -0.133 0.000 0.785 49 E HN 1.053 nan 8.360 nan 0.000 0.472 50 D N -0.100 120.285 120.400 -0.025 0.000 2.357 50 D HA -0.173 4.467 4.640 0.000 0.000 0.216 50 D C 1.043 177.338 176.300 -0.007 0.000 0.973 50 D CA 0.881 54.868 54.000 -0.022 0.000 0.912 50 D CB -0.146 40.637 40.800 -0.028 0.000 0.900 50 D HN -0.088 nan 8.370 nan 0.000 0.501 51 R N 0.038 120.541 120.500 0.007 0.000 2.865 51 R HA 0.329 4.669 4.340 0.000 0.000 0.370 51 R C -1.099 175.209 176.300 0.014 0.000 1.168 51 R CA -0.535 55.567 56.100 0.004 0.000 1.058 51 R CB -0.077 30.222 30.300 -0.001 0.000 1.419 51 R HN 0.037 nan 8.270 nan 0.000 0.580 52 D N -0.072 120.352 120.400 0.041 0.000 2.440 52 D HA 0.150 4.790 4.640 0.000 0.000 0.252 52 D C 0.884 177.180 176.300 -0.008 0.000 1.180 52 D CA -0.342 53.681 54.000 0.037 0.000 0.894 52 D CB 1.069 41.965 40.800 0.160 0.000 1.111 52 D HN 0.040 nan 8.370 nan 0.000 0.544 53 L N 2.676 123.867 121.223 -0.054 0.000 2.351 53 L HA -0.134 4.206 4.340 0.000 0.000 0.220 53 L C 2.005 178.800 176.870 -0.126 0.000 1.127 53 L CA 0.883 55.678 54.840 -0.075 0.000 0.786 53 L CB -0.083 41.926 42.059 -0.083 0.000 0.914 53 L HN 0.465 nan 8.230 nan 0.000 0.443 54 L N -1.236 119.871 121.223 -0.194 0.000 2.610 54 L HA -0.070 4.270 4.340 0.000 0.000 0.232 54 L C 1.509 178.154 176.870 -0.376 0.000 1.149 54 L CA 0.245 54.898 54.840 -0.312 0.000 0.872 54 L CB -0.427 41.416 42.059 -0.360 0.000 0.992 54 L HN 0.387 nan 8.230 nan 0.000 0.447 55 H N -0.172 118.858 119.070 -0.066 0.000 3.058 55 H HA 0.150 4.706 4.556 0.000 0.000 0.266 55 H C 0.507 175.797 175.328 -0.064 0.000 1.135 55 H CA -0.338 55.676 56.048 -0.057 0.000 1.174 55 H CB 0.454 30.188 29.762 -0.047 0.000 1.581 55 H HN 0.321 nan 8.280 nan 0.000 0.553 56 R N 0.790 121.301 120.500 0.019 0.000 2.504 56 R HA 0.172 4.512 4.340 0.000 0.000 0.291 56 R C 0.860 177.146 176.300 -0.024 0.000 0.974 56 R CA 1.151 57.234 56.100 -0.029 0.000 1.077 56 R CB 0.086 30.353 30.300 -0.055 0.000 0.926 56 R HN 0.252 nan 8.270 nan 0.000 0.407 57 G N 2.151 110.931 108.800 -0.034 0.000 2.217 57 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 57 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 57 G C -0.031 174.872 174.900 0.006 0.000 0.990 57 G CA 0.515 45.606 45.100 -0.015 0.000 0.627 57 G HN 0.637 nan 8.290 nan 0.000 0.522 58 K N -0.289 120.121 120.400 0.015 0.000 2.627 58 K HA 0.788 5.108 4.320 0.000 0.000 0.269 58 K C 0.488 177.085 176.600 -0.006 0.000 1.029 58 K CA -0.505 55.798 56.287 0.026 0.000 1.026 58 K CB 0.592 33.127 32.500 0.058 0.000 1.350 58 K HN 0.203 nan 8.250 nan 0.000 0.506 59 R N 0.536 121.022 120.500 -0.022 0.000 2.535 59 R HA 0.353 4.693 4.340 0.000 0.000 0.274 59 R C -1.060 175.190 176.300 -0.083 0.000 1.090 59 R CA -0.706 55.360 56.100 -0.057 0.000 0.930 59 R CB 1.197 31.460 30.300 -0.062 0.000 1.223 59 R HN 0.409 nan 8.270 nan 0.000 0.441 60 I N 3.047 123.557 120.570 -0.100 0.000 2.365 60 I HA 0.306 4.476 4.170 0.000 0.000 0.291 60 I C 0.080 176.140 176.117 -0.095 0.000 1.004 60 I CA -0.672 60.562 61.300 -0.110 0.000 1.311 60 I CB 1.549 39.474 38.000 -0.125 0.000 1.401 60 I HN 0.311 nan 8.210 nan 0.000 0.491 61 V N 5.304 125.165 119.914 -0.088 0.000 2.443 61 V HA 0.158 4.278 4.120 0.000 0.000 0.272 61 V C -0.152 175.909 176.094 -0.056 0.000 1.002 61 V CA -0.930 61.320 62.300 -0.083 0.000 0.840 61 V CB 1.227 32.983 31.823 -0.112 0.000 1.042 61 V HN 0.650 nan 8.190 nan 0.000 0.446 62 D N 3.755 124.128 120.400 -0.046 0.000 2.571 62 D HA 0.214 4.854 4.640 0.000 0.000 0.231 62 D C -0.302 175.987 176.300 -0.018 0.000 1.133 62 D CA 0.713 54.697 54.000 -0.027 0.000 0.862 62 D CB 1.794 42.579 40.800 -0.025 0.000 1.179 62 D HN 0.347 nan 8.370 nan 0.000 0.474 63 L N 2.758 123.980 121.223 -0.000 0.000 3.138 63 L HA 0.103 4.443 4.340 0.000 0.000 0.248 63 L C -1.171 175.712 176.870 0.023 0.000 0.954 63 L CA -0.620 54.224 54.840 0.007 0.000 1.147 63 L CB 1.427 43.489 42.059 0.004 0.000 1.648 63 L HN 0.175 nan 8.230 nan 0.000 0.567 64 D N 2.528 122.938 120.400 0.018 0.000 2.443 64 D HA 0.474 5.114 4.640 0.000 0.000 0.239 64 D C -0.238 176.072 176.300 0.017 0.000 1.136 64 D CA 0.384 54.396 54.000 0.021 0.000 0.879 64 D CB 1.091 41.899 40.800 0.013 0.000 1.195 64 D HN 0.347 nan 8.370 nan 0.000 0.443 70 Q N 1.886 121.690 119.800 0.007 0.000 2.421 70 Q HA -0.314 4.026 4.340 0.000 0.000 0.215 70 Q C 1.528 177.540 176.000 0.021 0.000 0.994 70 Q CA 2.216 58.027 55.803 0.013 0.000 0.909 70 Q CB -0.174 28.570 28.738 0.010 0.000 0.920 70 Q HN 0.568 nan 8.270 nan 0.000 0.451 71 A N 1.104 123.935 122.820 0.017 0.000 2.001 71 A HA -0.328 3.992 4.320 0.000 0.000 0.224 71 A C 2.063 179.666 177.584 0.031 0.000 1.203 71 A CA 2.460 54.509 52.037 0.019 0.000 0.667 71 A CB -0.879 18.128 19.000 0.011 0.000 0.823 71 A HN 0.591 nan 8.150 nan 0.000 0.473 72 M N -0.728 118.895 119.600 0.039 0.000 2.143 72 M HA -0.142 4.338 4.480 0.000 0.000 0.258 72 M C 1.672 178.017 176.300 0.076 0.000 1.071 72 M CA 1.547 56.883 55.300 0.060 0.000 1.088 72 M CB -0.377 32.265 32.600 0.071 0.000 1.360 72 M HN 0.344 nan 8.290 nan 0.000 0.404 73 L N -0.063 121.198 121.223 0.063 0.000 2.187 73 L HA -0.209 4.131 4.340 0.000 0.000 0.213 73 L C 2.027 178.938 176.870 0.069 0.000 1.100 73 L CA 1.864 56.743 54.840 0.065 0.000 0.765 73 L CB -1.360 40.725 42.059 0.043 0.000 0.904 73 L HN 0.502 nan 8.230 nan 0.000 0.437 74 E N -0.827 119.410 120.200 0.062 0.000 2.285 74 E HA -0.132 4.218 4.350 0.000 0.000 0.194 74 E C 2.243 178.901 176.600 0.097 0.000 0.997 74 E CA 0.218 56.657 56.400 0.065 0.000 0.845 74 E CB 0.249 29.976 29.700 0.045 0.000 0.782 74 E HN 0.435 nan 8.360 nan 0.000 0.491 75 L N 0.533 121.822 121.223 0.111 0.000 2.062 75 L HA -0.044 4.296 4.340 0.000 0.000 0.202 75 L C 2.512 179.529 176.870 0.244 0.000 1.079 75 L CA 0.899 55.843 54.840 0.173 0.000 0.755 75 L CB -0.376 41.761 42.059 0.131 0.000 0.913 75 L HN 0.116 nan 8.230 nan 0.000 0.445 76 A N 0.174 123.111 122.820 0.195 0.000 1.940 76 A HA -0.372 3.948 4.320 0.000 0.000 0.221 76 A C 2.405 180.071 177.584 0.137 0.000 1.190 76 A CA 2.308 54.453 52.037 0.179 0.000 0.647 76 A CB -1.093 18.004 19.000 0.162 0.000 0.821 76 A HN 0.591 nan 8.150 nan 0.000 0.457 77 A N -0.287 122.603 122.820 0.118 0.000 1.881 77 A HA -0.261 4.059 4.320 0.000 0.000 0.219 77 A C 1.860 179.488 177.584 0.073 0.000 1.215 77 A CA 2.186 54.273 52.037 0.084 0.000 0.648 77 A CB -0.485 18.562 19.000 0.079 0.000 0.832 77 A HN 0.584 nan 8.150 nan 0.000 0.455 78 K N -0.549 119.922 120.400 0.118 0.000 2.577 78 K HA 0.499 4.819 4.320 0.000 0.000 0.210 78 K C -0.193 176.356 176.600 -0.085 0.000 1.048 78 K CA 0.219 56.548 56.287 0.070 0.000 1.188 78 K CB 0.279 32.881 32.500 0.171 0.000 0.910 78 K HN 0.455 nan 8.250 nan 0.000 0.483 79 A N 0.535 123.308 122.820 -0.079 0.000 2.350 79 A HA 0.277 4.597 4.320 0.000 0.000 0.324 79 A C -0.043 177.437 177.584 -0.172 0.000 1.118 79 A CA -0.779 51.099 52.037 -0.265 0.000 0.783 79 A CB 0.959 19.952 19.000 -0.012 0.000 1.236 79 A HN 0.053 nan 8.150 nan 0.000 0.457 80 D N 0.353 120.612 120.400 -0.236 0.000 2.106 80 D HA 0.023 4.663 4.640 0.000 0.000 0.203 80 D C 0.341 176.608 176.300 -0.055 0.000 0.977 80 D CA 1.800 55.721 54.000 -0.131 0.000 0.844 80 D CB 0.119 40.830 40.800 -0.149 0.000 1.002 80 D HN 0.303 nan 8.370 nan 0.000 0.461 81 V N 1.814 121.697 119.914 -0.052 0.000 2.495 81 V HA 0.311 4.431 4.120 0.000 0.000 0.298 81 V C -0.472 175.630 176.094 0.013 0.000 1.031 81 V CA -0.889 61.407 62.300 -0.007 0.000 0.871 81 V CB 2.300 34.118 31.823 -0.009 0.000 0.988 81 V HN 0.007 nan 8.190 nan 0.000 0.432 82 L N 6.255 127.485 121.223 0.012 0.000 2.316 82 L HA 0.631 4.971 4.340 0.000 0.000 0.280 82 L C -0.873 175.896 176.870 -0.167 0.000 1.006 82 L CA -0.518 54.311 54.840 -0.019 0.000 0.836 82 L CB 1.240 43.334 42.059 0.057 0.000 1.221 82 L HN 0.643 nan 8.230 nan 0.000 0.418 83 L N 5.066 126.222 121.223 -0.112 0.000 2.261 83 L HA 0.448 4.788 4.340 0.000 0.000 0.289 83 L C -0.688 176.077 176.870 -0.175 0.000 1.059 83 L CA 0.069 54.824 54.840 -0.142 0.000 0.816 83 L CB 0.710 42.735 42.059 -0.057 0.000 1.191 83 L HN 0.725 nan 8.230 nan 0.000 0.431 84 D N 3.985 124.211 120.400 -0.289 0.000 2.317 84 D HA 0.244 4.884 4.640 0.000 0.000 0.234 84 D C -0.228 176.019 176.300 -0.089 0.000 1.112 84 D CA -0.344 53.543 54.000 -0.190 0.000 0.840 84 D CB 0.781 41.380 40.800 -0.335 0.000 1.078 84 D HN 0.644 nan 8.370 nan 0.000 0.486 85 C N 4.471 123.707 119.300 -0.105 0.000 2.742 85 C HA 0.454 4.914 4.460 0.000 0.000 0.283 85 C C 0.271 175.140 174.990 -0.201 0.000 1.451 85 C CA -0.870 58.060 59.018 -0.147 0.000 1.785 85 C CB -2.150 25.479 27.740 -0.185 0.000 2.664 85 C HN 0.444 nan 8.230 nan 0.000 0.544 86 F N 0.954 120.923 119.950 0.031 0.000 2.377 86 F HA 0.535 5.062 4.527 0.000 0.000 0.335 86 F C 1.158 176.998 175.800 0.066 0.000 1.099 86 F CA -0.842 57.190 58.000 0.054 0.000 1.072 86 F CB 0.506 39.542 39.000 0.061 0.000 1.417 86 F HN -0.107 nan 8.300 nan 0.000 0.495 87 R N 0.612 121.324 120.500 0.352 0.000 2.738 87 R HA 0.187 4.527 4.340 0.000 0.000 0.268 87 R C -2.497 173.919 176.300 0.193 0.000 1.062 87 R CA -1.899 54.335 56.100 0.223 0.000 1.158 87 R CB -0.554 29.859 30.300 0.189 0.000 1.046 87 R HN 0.118 nan 8.270 nan 0.000 0.493 88 P HA 0.076 nan 4.420 nan 0.000 0.264 88 P C 0.540 177.908 177.300 0.113 0.000 1.236 88 P CA 0.914 64.096 63.100 0.138 0.000 0.811 88 P CB 0.295 32.071 31.700 0.125 0.000 0.840 89 G N 3.181 112.051 108.800 0.116 0.000 2.561 89 G HA2 -0.310 3.650 3.960 0.000 0.000 0.203 89 G HA3 -0.310 3.650 3.960 0.000 0.000 0.203 89 G C 1.388 176.319 174.900 0.051 0.000 1.101 89 G CA 0.378 45.523 45.100 0.076 0.000 0.711 89 G HN 0.474 nan 8.290 nan 0.000 0.511 90 T N -1.035 113.544 114.554 0.041 0.000 2.751 90 T HA -0.282 4.068 4.350 0.000 0.000 0.268 90 T C 2.316 176.951 174.700 -0.109 0.000 1.045 90 T CA 2.502 64.575 62.100 -0.045 0.000 1.142 90 T CB -1.062 67.763 68.868 -0.072 0.000 0.851 90 T HN 1.175 nan 8.240 nan 0.000 0.474 91 C N 1.433 120.726 119.300 -0.012 0.000 2.456 91 C HA 0.134 4.594 4.460 0.000 0.000 0.279 91 C C 2.468 177.491 174.990 0.055 0.000 1.427 91 C CA 0.738 59.778 59.018 0.037 0.000 1.778 91 C CB -1.312 26.581 27.740 0.254 0.000 1.842 91 C HN 0.717 nan 8.230 nan 0.000 0.531 92 E N -0.764 119.457 120.200 0.035 0.000 2.431 92 E HA 0.043 4.393 4.350 0.000 0.000 0.200 92 E C 2.227 178.820 176.600 -0.011 0.000 0.995 92 E CA -0.081 56.325 56.400 0.009 0.000 0.915 92 E CB -0.058 29.645 29.700 0.006 0.000 0.930 92 E HN 0.470 nan 8.360 nan 0.000 0.496 93 R N 0.516 121.003 120.500 -0.021 0.000 2.120 93 R HA -0.025 4.315 4.340 0.000 0.000 0.234 93 R C 0.706 176.982 176.300 -0.039 0.000 1.123 93 R CA 0.662 56.744 56.100 -0.030 0.000 0.975 93 R CB 0.045 30.322 30.300 -0.039 0.000 0.866 93 R HN 0.060 nan 8.270 nan 0.000 0.446 94 L N -2.747 118.444 121.223 -0.053 0.000 2.770 94 L HA 0.294 4.634 4.340 0.000 0.000 0.229 94 L C 1.921 178.778 176.870 -0.023 0.000 1.173 94 L CA -0.129 54.681 54.840 -0.050 0.000 0.871 94 L CB 0.044 42.054 42.059 -0.081 0.000 1.682 94 L HN 0.056 nan 8.230 nan 0.000 0.523 95 G N -0.262 108.530 108.800 -0.012 0.000 2.448 95 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 95 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 95 G C 0.781 175.690 174.900 0.014 0.000 1.135 95 G CA 0.014 45.114 45.100 0.001 0.000 0.784 95 G HN 0.289 nan 8.290 nan 0.000 0.543 96 I N 0.507 121.097 120.570 0.033 0.000 3.246 96 I HA 0.431 4.601 4.170 0.000 0.000 0.280 96 I C 0.941 177.088 176.117 0.051 0.000 1.239 96 I CA 0.849 62.198 61.300 0.081 0.000 1.336 96 I CB 0.411 38.498 38.000 0.144 0.000 1.383 96 I HN 0.277 nan 8.210 nan 0.000 0.617 97 G N 2.505 111.325 108.800 0.033 0.000 2.352 97 G HA2 0.137 4.097 3.960 0.000 0.000 0.303 97 G HA3 0.137 4.097 3.960 0.000 0.000 0.303 97 G C -2.828 171.773 174.900 -0.499 0.000 1.593 97 G CA -0.784 44.220 45.100 -0.159 0.000 0.963 97 G HN 0.310 nan 8.290 nan 0.000 0.685 98 P HA -0.023 nan 4.420 nan 0.000 0.213 98 P C 1.264 178.345 177.300 -0.365 0.000 1.170 98 P CA 1.561 64.160 63.100 -0.834 0.000 0.898 98 P CB 0.211 31.551 31.700 -0.600 0.000 0.787 99 D N -0.770 119.491 120.400 -0.232 0.000 2.218 99 D HA -0.138 4.502 4.640 0.000 0.000 0.204 99 D C 1.407 177.647 176.300 -0.101 0.000 0.976 99 D CA 1.004 54.926 54.000 -0.131 0.000 0.853 99 D CB -0.519 40.226 40.800 -0.092 0.000 0.939 99 D HN 0.271 nan 8.370 nan 0.000 0.481 100 D N 0.535 120.869 120.400 -0.110 0.000 2.077 100 D HA -0.100 4.540 4.640 0.000 0.000 0.196 100 D C 2.261 178.535 176.300 -0.043 0.000 0.986 100 D CA 0.727 54.690 54.000 -0.061 0.000 0.829 100 D CB -0.539 40.233 40.800 -0.046 0.000 0.983 100 D HN 0.239 nan 8.370 nan 0.000 0.453 101 C N 1.654 120.922 119.300 -0.053 0.000 2.432 101 C HA 0.062 4.522 4.460 0.000 0.000 0.280 101 C C 2.928 177.910 174.990 -0.012 0.000 1.353 101 C CA 0.233 59.250 59.018 -0.002 0.000 1.766 101 C CB -1.106 26.663 27.740 0.049 0.000 1.924 101 C HN 0.343 nan 8.230 nan 0.000 0.509 102 A N 1.021 123.810 122.820 -0.052 0.000 1.986 102 A HA -0.181 4.139 4.320 0.000 0.000 0.220 102 A C 2.253 179.825 177.584 -0.020 0.000 1.171 102 A CA 2.419 54.432 52.037 -0.039 0.000 0.640 102 A CB -0.576 18.388 19.000 -0.061 0.000 0.811 102 A HN 0.593 nan 8.150 nan 0.000 0.451 103 S N -0.748 114.941 115.700 -0.018 0.000 2.388 103 S HA -0.068 4.402 4.470 0.000 0.000 0.223 103 S C 1.970 176.571 174.600 0.001 0.000 1.034 103 S CA 1.250 59.445 58.200 -0.009 0.000 0.963 103 S CB -0.452 62.742 63.200 -0.011 0.000 0.827 103 S HN 0.845 nan 8.310 nan 0.000 0.481 104 V N -0.127 119.793 119.914 0.009 0.000 2.719 104 V HA 0.208 4.328 4.120 0.000 0.000 0.252 104 V C 0.555 176.662 176.094 0.021 0.000 1.065 104 V CA 0.962 63.274 62.300 0.020 0.000 1.086 104 V CB -0.587 31.255 31.823 0.033 0.000 0.700 104 V HN 0.502 nan 8.190 nan 0.000 0.467 105 N N 0.623 119.335 118.700 0.020 0.000 2.875 105 N HA 0.239 4.979 4.740 0.000 0.000 0.253 105 N C -2.479 173.040 175.510 0.015 0.000 1.296 105 N CA -0.521 52.539 53.050 0.018 0.000 0.816 105 N CB 2.135 40.638 38.487 0.027 0.000 1.504 105 N HN 0.047 nan 8.380 nan 0.000 0.582 106 P HA -0.077 nan 4.420 nan 0.000 0.222 106 P C 0.372 177.676 177.300 0.006 0.000 1.153 106 P CA 0.728 63.829 63.100 0.002 0.000 0.798 106 P CB 0.206 31.903 31.700 -0.004 0.000 0.796 107 R N -0.432 120.068 120.500 0.001 0.000 2.343 107 R HA 0.130 4.470 4.340 0.000 0.000 0.202 107 R C 0.733 177.036 176.300 0.004 0.000 1.023 107 R CA -0.217 55.880 56.100 -0.005 0.000 1.084 107 R CB -0.761 29.528 30.300 -0.018 0.000 0.956 107 R HN 0.204 nan 8.270 nan 0.000 0.478 108 L N 1.251 122.489 121.223 0.026 0.000 2.350 108 L HA 0.278 4.618 4.340 0.000 0.000 0.275 108 L C -0.396 176.525 176.870 0.086 0.000 1.099 108 L CA -0.497 54.375 54.840 0.054 0.000 0.808 108 L CB 0.811 42.922 42.059 0.087 0.000 1.149 108 L HN -0.078 nan 8.230 nan 0.000 0.442 109 I N 5.623 126.246 120.570 0.088 0.000 2.312 109 I HA 0.167 4.337 4.170 0.000 0.000 0.290 109 I C -0.572 175.642 176.117 0.162 0.000 1.008 109 I CA -0.159 61.203 61.300 0.105 0.000 1.226 109 I CB 0.482 38.516 38.000 0.055 0.000 1.371 109 I HN 0.522 nan 8.210 nan 0.000 0.468 110 F N 6.300 126.267 119.950 0.029 0.000 2.351 110 F HA 0.570 5.097 4.527 0.000 0.000 0.362 110 F C 0.720 176.545 175.800 0.042 0.000 1.131 110 F CA -0.619 57.405 58.000 0.039 0.000 1.187 110 F CB 0.614 39.637 39.000 0.039 0.000 1.434 110 F HN 0.556 nan 8.300 nan 0.000 0.553 111 A N 6.171 128.899 122.820 -0.153 0.000 2.371 111 A HA 0.710 5.030 4.320 0.000 0.000 0.257 111 A C -0.081 177.399 177.584 -0.172 0.000 1.089 111 A CA -0.481 51.494 52.037 -0.104 0.000 0.794 111 A CB 0.467 19.417 19.000 -0.083 0.000 1.029 111 A HN 0.796 nan 8.150 nan 0.000 0.488 112 R N 1.563 122.031 120.500 -0.053 0.000 2.631 112 R HA 0.299 4.639 4.340 0.000 0.000 0.289 112 R C -1.802 174.491 176.300 -0.012 0.000 1.303 112 R CA -0.421 55.663 56.100 -0.028 0.000 0.989 112 R CB 1.066 31.404 30.300 0.064 0.000 1.208 112 R HN 0.667 nan 8.270 nan 0.000 0.461 113 I N 0.850 121.402 120.570 -0.031 0.000 2.353 113 I HA 0.499 4.669 4.170 0.000 0.000 0.293 113 I C 0.036 176.115 176.117 -0.063 0.000 0.992 113 I CA -0.409 60.863 61.300 -0.047 0.000 1.268 113 I CB 1.739 39.711 38.000 -0.047 0.000 1.387 113 I HN 0.375 nan 8.210 nan 0.000 0.478 114 T N 2.238 116.722 114.554 -0.116 0.000 3.172 114 T HA 0.387 4.737 4.350 0.000 0.000 0.320 114 T C 0.945 175.392 174.700 -0.422 0.000 1.085 114 T CA -0.607 61.396 62.100 -0.162 0.000 1.052 114 T CB 1.555 70.406 68.868 -0.028 0.000 1.107 114 T HN 0.827 nan 8.240 nan 0.000 0.458 115 G N 0.197 108.461 108.800 -0.893 0.000 2.462 115 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 115 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 115 G C 0.614 174.812 174.900 -1.169 0.000 1.121 115 G CA 0.408 44.234 45.100 -2.123 0.000 0.758 115 G HN 0.861 nan 8.290 nan 0.000 0.559 116 W N -0.591 120.542 121.300 -0.279 0.000 2.915 116 W HA 0.429 5.089 4.660 0.000 0.000 0.276 116 W C 1.392 177.874 176.519 -0.061 0.000 1.215 116 W CA 0.012 57.308 57.345 -0.082 0.000 1.514 116 W CB 0.772 30.245 29.460 0.022 0.000 1.017 116 W HN 0.473 nan 8.180 nan 0.000 0.598 117 G N 0.646 109.529 108.800 0.139 0.000 2.582 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 117 G C 0.274 175.243 174.900 0.115 0.000 1.311 117 G CA -0.070 45.086 45.100 0.093 0.000 0.915 117 G HN -0.045 nan 8.290 nan 0.000 0.528 118 Q N 0.272 120.127 119.800 0.092 0.000 2.084 118 Q HA 0.170 4.510 4.340 0.000 0.000 0.194 118 Q C 0.807 176.852 176.000 0.076 0.000 0.969 118 Q CA 1.877 57.734 55.803 0.091 0.000 0.829 118 Q CB -0.317 28.471 28.738 0.083 0.000 0.904 118 Q HN 0.717 nan 8.270 nan 0.000 0.464 119 D N -0.523 119.912 120.400 0.059 0.000 2.340 119 D HA 0.577 5.217 4.640 0.000 0.000 0.251 119 D C -0.135 176.183 176.300 0.030 0.000 1.080 119 D CA 0.500 54.523 54.000 0.038 0.000 0.971 119 D CB 1.287 42.103 40.800 0.026 0.000 1.137 119 D HN 0.299 nan 8.370 nan 0.000 0.475 120 G N 0.566 109.369 108.800 0.005 0.000 2.627 120 G HA2 -0.039 3.921 3.960 0.000 0.000 0.680 120 G HA3 -0.039 3.921 3.960 0.000 0.000 0.680 120 G C -2.199 172.666 174.900 -0.058 0.000 1.341 120 G CA -0.945 44.142 45.100 -0.022 0.000 0.835 120 G HN 0.317 nan 8.290 nan 0.000 0.643 121 P HA -0.051 nan 4.420 nan 0.000 0.226 121 P C 1.474 178.667 177.300 -0.178 0.000 1.146 121 P CA 0.891 63.928 63.100 -0.106 0.000 0.773 121 P CB 0.259 31.901 31.700 -0.098 0.000 0.772 122 L N -1.878 119.183 121.223 -0.270 0.000 2.664 122 L HA 0.241 4.581 4.340 0.000 0.000 0.233 122 L C 2.486 179.117 176.870 -0.398 0.000 1.113 122 L CA 0.283 54.812 54.840 -0.518 0.000 0.896 122 L CB -0.408 41.039 42.059 -1.020 0.000 1.163 122 L HN -0.140 nan 8.230 nan 0.000 0.497 123 A N 1.033 123.781 122.820 -0.120 0.000 1.896 123 A HA -0.322 3.998 4.320 0.000 0.000 0.220 123 A C 2.481 180.133 177.584 0.113 0.000 1.206 123 A CA 2.702 54.778 52.037 0.065 0.000 0.647 123 A CB -0.825 18.209 19.000 0.057 0.000 0.828 123 A HN 0.516 nan 8.150 nan 0.000 0.455 124 S N -1.732 113.995 115.700 0.046 0.000 2.428 124 S HA -0.015 4.455 4.470 0.000 0.000 0.230 124 S C 1.162 175.816 174.600 0.090 0.000 1.014 124 S CA 1.126 59.367 58.200 0.069 0.000 0.957 124 S CB -1.086 62.132 63.200 0.031 0.000 0.784 124 S HN 0.498 nan 8.310 nan 0.000 0.499 125 T N 2.339 116.915 114.554 0.036 0.000 2.906 125 T HA 0.493 4.843 4.350 0.000 0.000 0.320 125 T C 0.179 175.044 174.700 0.275 0.000 1.088 125 T CA 0.305 62.442 62.100 0.062 0.000 1.120 125 T CB 0.352 69.155 68.868 -0.108 0.000 1.000 125 T HN 0.603 nan 8.240 nan 0.000 0.550 126 A N 1.787 124.743 122.820 0.228 0.000 2.269 126 A HA 0.921 5.241 4.320 0.000 0.000 0.319 126 A C 0.489 178.205 177.584 0.219 0.000 1.110 126 A CA 0.083 52.249 52.037 0.216 0.000 0.847 126 A CB 1.078 20.119 19.000 0.068 0.000 1.161 126 A HN 1.265 nan 8.150 nan 0.000 0.497 127 G N -0.939 107.860 108.800 -0.001 0.000 2.322 127 G HA2 0.524 4.484 3.960 0.000 0.000 0.295 127 G HA3 0.524 4.484 3.960 0.000 0.000 0.295 127 G C -1.464 173.091 174.900 -0.575 0.000 1.369 127 G CA -0.732 44.215 45.100 -0.256 0.000 0.821 127 G HN 0.990 nan 8.290 nan 0.000 0.536 128 H N -1.037 117.630 119.070 -0.670 0.000 2.949 128 H HA 0.370 4.926 4.556 0.000 0.000 0.356 128 H C 0.749 175.494 175.328 -0.973 0.000 1.212 128 H CA -0.411 55.218 56.048 -0.698 0.000 1.136 128 H CB 2.714 32.292 29.762 -0.307 0.000 1.869 128 H HN 0.583 nan 8.280 nan 0.000 0.556 129 D N 1.055 121.187 120.400 -0.446 0.000 2.472 129 D HA -0.285 4.355 4.640 0.000 0.000 0.194 129 D C 1.940 178.101 176.300 -0.232 0.000 1.023 129 D CA 2.398 56.246 54.000 -0.253 0.000 0.869 129 D CB 0.042 40.740 40.800 -0.171 0.000 0.997 129 D HN 0.547 nan 8.370 nan 0.000 0.463 130 I N 0.867 121.343 120.570 -0.157 0.000 2.181 130 I HA -0.366 3.804 4.170 0.000 0.000 0.247 130 I C 2.138 178.198 176.117 -0.096 0.000 1.081 130 I CA 1.675 62.928 61.300 -0.080 0.000 1.340 130 I CB -0.198 37.774 38.000 -0.047 0.000 1.036 130 I HN 0.170 nan 8.210 nan 0.000 0.417 131 N N -0.092 118.482 118.700 -0.209 0.000 2.080 131 N HA -0.211 4.529 4.740 0.000 0.000 0.189 131 N C 1.832 177.297 175.510 -0.075 0.000 1.036 131 N CA 1.624 54.593 53.050 -0.136 0.000 0.846 131 N CB -0.580 37.798 38.487 -0.181 0.000 1.015 131 N HN 0.390 nan 8.380 nan 0.000 0.423 132 Y N 1.879 122.046 120.300 -0.221 0.000 2.193 132 Y HA -0.073 4.477 4.550 0.000 0.000 0.285 132 Y C 2.485 178.342 175.900 -0.071 0.000 1.166 132 Y CA 0.468 58.351 58.100 -0.363 0.000 1.181 132 Y CB -1.053 37.132 38.460 -0.459 0.000 0.976 132 Y HN 0.019 nan 8.280 nan 0.000 0.520 133 L N -0.362 120.911 121.223 0.083 0.000 2.093 133 L HA -0.203 4.137 4.340 0.000 0.000 0.208 133 L C 2.617 179.521 176.870 0.056 0.000 1.085 133 L CA 1.492 56.373 54.840 0.068 0.000 0.755 133 L CB -0.898 41.198 42.059 0.061 0.000 0.904 133 L HN 0.317 nan 8.230 nan 0.000 0.435 134 S N -0.454 115.289 115.700 0.072 0.000 2.370 134 S HA -0.244 4.226 4.470 0.000 0.000 0.226 134 S C 1.857 176.516 174.600 0.097 0.000 1.033 134 S CA 0.993 59.233 58.200 0.067 0.000 1.011 134 S CB -0.382 62.867 63.200 0.081 0.000 0.852 134 S HN 0.400 nan 8.310 nan 0.000 0.457 135 Q N 1.336 121.252 119.800 0.194 0.000 2.515 135 Q HA 0.064 4.404 4.340 0.000 0.000 0.212 135 Q C 2.071 178.170 176.000 0.166 0.000 0.970 135 Q CA 1.412 57.338 55.803 0.205 0.000 0.941 135 Q CB -0.750 28.203 28.738 0.358 0.000 0.998 135 Q HN 0.981 nan 8.270 nan 0.000 0.518 136 T N -5.459 109.171 114.554 0.126 0.000 3.018 136 T HA 0.349 4.699 4.350 0.000 0.000 0.246 136 T C 1.413 176.145 174.700 0.053 0.000 1.026 136 T CA 0.837 63.011 62.100 0.124 0.000 1.081 136 T CB 0.571 69.504 68.868 0.110 0.000 0.970 136 T HN 0.276 nan 8.240 nan 0.000 0.475 137 G N 0.659 109.431 108.800 -0.046 0.000 2.184 137 G HA2 -0.108 3.852 3.960 0.000 0.000 0.206 137 G HA3 -0.108 3.852 3.960 0.000 0.000 0.206 137 G C 1.140 175.862 174.900 -0.295 0.000 0.995 137 G CA 0.300 45.307 45.100 -0.154 0.000 0.651 137 G HN 1.003 nan 8.290 nan 0.000 0.511 138 A N -0.098 122.545 122.820 -0.294 0.000 1.929 138 A HA 0.424 4.744 4.320 0.000 0.000 0.216 138 A C 2.288 179.302 177.584 -0.951 0.000 1.176 138 A CA 2.153 53.879 52.037 -0.519 0.000 0.628 138 A CB -0.241 18.589 19.000 -0.284 0.000 0.816 138 A HN 1.279 nan 8.150 nan 0.000 0.444 139 L N -0.185 120.727 121.223 -0.517 0.000 2.141 139 L HA 0.103 4.443 4.340 0.000 0.000 0.209 139 L C 2.277 178.949 176.870 -0.332 0.000 1.094 139 L CA 1.936 56.548 54.840 -0.380 0.000 0.763 139 L CB -0.655 41.364 42.059 -0.067 0.000 0.908 139 L HN 0.279 nan 8.230 nan 0.000 0.437 140 A N -0.930 121.716 122.820 -0.289 0.000 2.239 140 A HA 0.399 4.719 4.320 0.000 0.000 0.209 140 A C 1.746 179.191 177.584 -0.230 0.000 1.171 140 A CA 0.835 52.755 52.037 -0.195 0.000 0.768 140 A CB -0.852 18.057 19.000 -0.152 0.000 0.790 140 A HN 0.518 nan 8.150 nan 0.000 0.478 141 A N -1.050 121.536 122.820 -0.390 0.000 2.606 141 A HA 0.619 4.939 4.320 0.000 0.000 0.290 141 A C -0.063 177.484 177.584 -0.061 0.000 1.174 141 A CA -0.426 51.441 52.037 -0.283 0.000 0.958 141 A CB 0.084 18.860 19.000 -0.374 0.000 1.194 141 A HN 0.332 nan 8.150 nan 0.000 0.526 142 F N -0.121 119.785 119.950 -0.074 0.000 2.492 142 F HA 0.569 5.096 4.527 0.000 0.000 0.327 142 F C 1.146 176.900 175.800 -0.076 0.000 1.079 142 F CA -0.227 57.728 58.000 -0.074 0.000 0.967 142 F CB 1.819 40.786 39.000 -0.055 0.000 1.169 142 F HN 0.452 nan 8.300 nan 0.000 0.472 143 G N 1.106 109.947 108.800 0.069 0.000 2.760 143 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 143 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 143 G C -1.539 173.290 174.900 -0.119 0.000 1.359 143 G CA -1.067 44.011 45.100 -0.036 0.000 0.861 143 G HN 0.562 nan 8.290 nan 0.000 0.541 144 Y N 0.430 120.726 120.300 -0.006 0.000 2.326 144 Y HA 0.463 5.013 4.550 0.000 0.000 0.333 144 Y C 1.908 177.801 175.900 -0.011 0.000 1.240 144 Y CA 0.618 58.706 58.100 -0.019 0.000 1.365 144 Y CB 0.931 39.371 38.460 -0.032 0.000 1.289 144 Y HN 0.915 nan 8.280 nan 0.000 0.548 145 A N 1.236 124.136 122.820 0.132 0.000 1.858 145 A HA -0.235 4.085 4.320 0.000 0.000 0.216 145 A C 1.730 179.353 177.584 0.065 0.000 1.190 145 A CA 1.928 54.007 52.037 0.069 0.000 0.617 145 A CB -0.850 18.175 19.000 0.041 0.000 0.827 145 A HN 0.895 nan 8.150 nan 0.000 0.443 146 D N -0.741 119.701 120.400 0.070 0.000 2.378 146 D HA -0.062 4.578 4.640 0.000 0.000 0.222 146 D C 0.832 177.153 176.300 0.035 0.000 0.980 146 D CA 0.545 54.568 54.000 0.038 0.000 0.907 146 D CB -0.144 40.666 40.800 0.017 0.000 0.899 146 D HN 0.437 nan 8.370 nan 0.000 0.527 147 R N -0.323 120.213 120.500 0.061 0.000 2.888 147 R HA 0.519 4.859 4.340 0.000 0.000 0.266 147 R C -2.674 173.662 176.300 0.059 0.000 1.020 147 R CA -1.944 54.186 56.100 0.050 0.000 0.963 147 R CB 1.142 31.471 30.300 0.049 0.000 1.197 147 R HN -0.045 nan 8.270 nan 0.000 0.481 148 P HA 0.137 nan 4.420 nan 0.000 0.272 148 P C -2.432 174.905 177.300 0.062 0.000 1.240 148 P CA -1.032 62.094 63.100 0.044 0.000 0.791 148 P CB -0.106 31.614 31.700 0.033 0.000 0.978 149 P HA 0.202 nan 4.420 nan 0.000 0.268 149 P C -0.722 176.631 177.300 0.089 0.000 1.205 149 P CA 0.252 63.406 63.100 0.089 0.000 0.771 149 P CB 0.295 32.041 31.700 0.077 0.000 0.858 150 M N 5.272 124.932 119.600 0.100 0.000 2.181 150 M HA 0.430 4.910 4.480 0.000 0.000 0.323 150 M C -2.529 173.807 176.300 0.060 0.000 1.004 150 M CA -2.405 52.934 55.300 0.065 0.000 0.941 150 M CB 1.902 34.530 32.600 0.047 0.000 1.579 150 M HN 0.146 nan 8.290 nan 0.000 0.427 151 P HA 0.292 nan 4.420 nan 0.000 0.276 151 P C -2.651 174.634 177.300 -0.026 0.000 1.243 151 P CA -1.185 61.942 63.100 0.045 0.000 0.768 151 P CB 0.025 31.747 31.700 0.038 0.000 0.856 152 P HA 0.080 nan 4.420 nan 0.000 0.237 152 P C 0.554 177.832 177.300 -0.036 0.000 1.701 152 P CA 0.196 63.226 63.100 -0.116 0.000 0.955 152 P CB -0.541 31.026 31.700 -0.222 0.000 1.937 153 L N -1.596 119.620 121.223 -0.012 0.000 6.889 153 L HA -0.337 4.003 4.340 0.000 0.000 0.053 153 L C 0.997 177.839 176.870 -0.046 0.000 1.907 153 L CA 1.555 56.396 54.840 0.001 0.000 1.578 153 L CB -1.181 40.914 42.059 0.060 0.000 2.819 153 L HN 0.374 nan 8.230 nan 0.000 1.095 154 N N -0.031 118.620 118.700 -0.081 0.000 2.365 154 N HA 0.240 4.980 4.740 0.000 0.000 0.257 154 N C 0.740 176.072 175.510 -0.297 0.000 1.287 154 N CA -0.092 52.828 53.050 -0.217 0.000 0.882 154 N CB 0.198 38.482 38.487 -0.338 0.000 1.250 154 N HN 0.646 nan 8.380 nan 0.000 0.507 155 L N -0.294 120.890 121.223 -0.066 0.000 2.141 155 L HA -0.019 4.321 4.340 0.000 0.000 0.209 155 L C 1.921 178.802 176.870 0.018 0.000 1.094 155 L CA 0.727 55.605 54.840 0.062 0.000 0.763 155 L CB -0.202 41.929 42.059 0.120 0.000 0.908 155 L HN -0.013 nan 8.230 nan 0.000 0.437 156 V N 0.123 120.034 119.914 -0.005 0.000 2.231 156 V HA -0.183 3.937 4.120 0.000 0.000 0.240 156 V C 2.651 178.750 176.094 0.009 0.000 1.039 156 V CA 1.927 64.249 62.300 0.037 0.000 0.998 156 V CB -0.758 31.131 31.823 0.110 0.000 0.639 156 V HN 0.423 nan 8.190 nan 0.000 0.451 157 A N -0.464 122.346 122.820 -0.016 0.000 1.855 157 A HA -0.170 4.150 4.320 0.000 0.000 0.213 157 A C 1.998 179.520 177.584 -0.103 0.000 1.195 157 A CA 1.647 53.673 52.037 -0.018 0.000 0.610 157 A CB -0.719 18.325 19.000 0.073 0.000 0.837 157 A HN 0.513 nan 8.150 nan 0.000 0.444 158 D N -1.121 119.130 120.400 -0.248 0.000 2.123 158 D HA -0.110 4.530 4.640 0.000 0.000 0.196 158 D C 1.393 177.417 176.300 -0.460 0.000 0.992 158 D CA 1.480 55.192 54.000 -0.480 0.000 0.833 158 D CB -0.150 40.086 40.800 -0.941 0.000 0.954 158 D HN 0.451 nan 8.370 nan 0.000 0.455 159 F N -0.807 119.068 119.950 -0.125 0.000 2.536 159 F HA 0.308 4.835 4.527 0.000 0.000 0.278 159 F C 2.471 178.207 175.800 -0.107 0.000 0.945 159 F CA 0.331 58.203 58.000 -0.212 0.000 1.244 159 F CB -1.095 37.673 39.000 -0.388 0.000 1.118 159 F HN -0.099 nan 8.300 nan 0.000 0.725 160 G N -0.087 108.784 108.800 0.119 0.000 2.446 160 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 160 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 160 G C 1.754 176.689 174.900 0.059 0.000 1.168 160 G CA 1.032 46.183 45.100 0.084 0.000 0.771 160 G HN 0.524 nan 8.290 nan 0.000 0.551 161 G N -0.766 108.054 108.800 0.033 0.000 3.233 161 G HA2 0.457 4.417 3.960 0.000 0.000 0.234 161 G HA3 0.457 4.417 3.960 0.000 0.000 0.234 161 G C 0.896 175.787 174.900 -0.014 0.000 1.137 161 G CA 1.046 46.157 45.100 0.018 0.000 0.763 161 G HN 0.676 nan 8.290 nan 0.000 0.549 162 G N -0.030 108.762 108.800 -0.013 0.000 2.485 162 G HA2 0.109 4.069 3.960 0.000 0.000 0.192 162 G HA3 0.109 4.069 3.960 0.000 0.000 0.192 162 G C 1.602 176.517 174.900 0.024 0.000 1.368 162 G CA 1.229 46.307 45.100 -0.037 0.000 0.685 162 G HN 0.218 nan 8.290 nan 0.000 0.608 163 S N 0.230 115.981 115.700 0.086 0.000 2.359 163 S HA -0.159 4.311 4.470 0.000 0.000 0.222 163 S C 2.520 177.206 174.600 0.143 0.000 1.038 163 S CA 2.055 60.356 58.200 0.169 0.000 1.051 163 S CB -0.323 63.061 63.200 0.306 0.000 0.944 163 S HN 0.104 nan 8.310 nan 0.000 0.433 164 M N 0.665 120.343 119.600 0.130 0.000 2.267 164 M HA -0.019 4.461 4.480 0.000 0.000 0.263 164 M C 2.033 178.376 176.300 0.071 0.000 1.063 164 M CA 0.886 56.248 55.300 0.105 0.000 1.090 164 M CB -1.521 31.134 32.600 0.092 0.000 1.392 164 M HN 0.416 nan 8.290 nan 0.000 0.422 165 L N -0.375 120.881 121.223 0.054 0.000 1.973 165 L HA -0.068 4.272 4.340 0.000 0.000 0.208 165 L C 2.362 179.253 176.870 0.035 0.000 1.073 165 L CA 1.452 56.314 54.840 0.036 0.000 0.746 165 L CB -1.228 40.841 42.059 0.016 0.000 0.891 165 L HN 0.068 nan 8.230 nan 0.000 0.433 166 V N -0.465 119.467 119.914 0.031 0.000 2.453 166 V HA -0.296 3.824 4.120 0.000 0.000 0.252 166 V C 2.563 178.678 176.094 0.036 0.000 1.068 166 V CA 2.030 64.345 62.300 0.026 0.000 1.070 166 V CB -0.256 31.576 31.823 0.015 0.000 0.664 166 V HN 0.499 nan 8.190 nan 0.000 0.461 167 L N -1.174 120.079 121.223 0.050 0.000 2.017 167 L HA -0.162 4.178 4.340 0.000 0.000 0.208 167 L C 2.351 179.251 176.870 0.050 0.000 1.073 167 L CA 1.782 56.654 54.840 0.053 0.000 0.745 167 L CB -0.505 41.595 42.059 0.069 0.000 0.894 167 L HN 0.395 nan 8.230 nan 0.000 0.432 168 L N -0.303 120.950 121.223 0.049 0.000 2.056 168 L HA -0.048 4.292 4.340 0.000 0.000 0.207 168 L C 2.321 179.217 176.870 0.044 0.000 1.078 168 L CA 2.033 56.901 54.840 0.046 0.000 0.749 168 L CB -1.068 41.015 42.059 0.040 0.000 0.901 168 L HN 0.154 nan 8.230 nan 0.000 0.433 169 G N -0.108 108.716 108.800 0.040 0.000 2.459 169 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 169 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 169 G C 1.641 176.569 174.900 0.046 0.000 1.183 169 G CA 1.284 46.409 45.100 0.041 0.000 0.776 169 G HN 0.450 nan 8.290 nan 0.000 0.552 170 I N 0.204 120.799 120.570 0.041 0.000 2.099 170 I HA -0.197 3.973 4.170 0.000 0.000 0.239 170 I C 2.848 178.995 176.117 0.049 0.000 1.066 170 I CA 0.875 62.198 61.300 0.039 0.000 1.324 170 I CB -0.372 37.645 38.000 0.028 0.000 1.037 170 I HN 0.036 nan 8.210 nan 0.000 0.401 171 V N 0.321 120.267 119.914 0.053 0.000 2.469 171 V HA -0.252 3.868 4.120 0.000 0.000 0.251 171 V C 2.330 178.479 176.094 0.092 0.000 1.064 171 V CA 1.478 63.818 62.300 0.066 0.000 1.066 171 V CB -0.413 31.450 31.823 0.067 0.000 0.667 171 V HN 0.259 nan 8.190 nan 0.000 0.461 172 V N 0.061 120.024 119.914 0.082 0.000 2.270 172 V HA -0.201 3.919 4.120 0.000 0.000 0.245 172 V C 2.686 178.856 176.094 0.127 0.000 1.043 172 V CA 1.925 64.286 62.300 0.101 0.000 1.014 172 V CB -0.988 30.874 31.823 0.065 0.000 0.645 172 V HN 0.557 nan 8.190 nan 0.000 0.447 173 A N -0.483 122.389 122.820 0.087 0.000 2.024 173 A HA -0.180 4.140 4.320 0.000 0.000 0.220 173 A C 2.063 179.686 177.584 0.065 0.000 1.164 173 A CA 1.669 53.750 52.037 0.074 0.000 0.643 173 A CB -0.480 18.557 19.000 0.060 0.000 0.806 173 A HN 0.420 nan 8.150 nan 0.000 0.451 174 L N -2.182 119.082 121.223 0.069 0.000 2.044 174 L HA -0.080 4.260 4.340 0.000 0.000 0.205 174 L C 2.336 179.230 176.870 0.041 0.000 1.075 174 L CA 1.906 56.772 54.840 0.043 0.000 0.747 174 L CB -1.437 40.647 42.059 0.041 0.000 0.903 174 L HN 0.612 nan 8.230 nan 0.000 0.435 175 Y N 0.804 121.104 120.300 0.001 0.000 2.181 175 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 175 Y C 2.596 178.498 175.900 0.003 0.000 1.146 175 Y CA 1.928 60.029 58.100 0.001 0.000 1.164 175 Y CB -0.037 38.428 38.460 0.008 0.000 0.982 175 Y HN 0.344 nan 8.280 nan 0.000 0.515 176 E N 1.189 121.446 120.200 0.094 0.000 2.013 176 E HA -0.301 4.049 4.350 0.000 0.000 0.202 176 E C 2.401 178.955 176.600 -0.077 0.000 1.018 176 E CA 2.201 58.621 56.400 0.035 0.000 0.834 176 E CB -0.742 29.006 29.700 0.081 0.000 0.770 176 E HN 0.366 nan 8.360 nan 0.000 0.459 177 R N 0.536 121.010 120.500 -0.044 0.000 2.159 177 R HA -0.187 4.153 4.340 0.000 0.000 0.237 177 R C 1.656 177.896 176.300 -0.100 0.000 1.131 177 R CA 1.787 57.854 56.100 -0.054 0.000 0.982 177 R CB -0.445 29.840 30.300 -0.026 0.000 0.868 177 R HN 0.240 nan 8.270 nan 0.000 0.453 178 E N 0.505 120.612 120.200 -0.156 0.000 2.510 178 E HA -0.115 4.235 4.350 0.000 0.000 0.202 178 E C 1.035 177.512 176.600 -0.206 0.000 1.072 178 E CA 0.971 57.261 56.400 -0.184 0.000 0.883 178 E CB 0.098 29.658 29.700 -0.234 0.000 0.818 178 E HN 0.431 nan 8.360 nan 0.000 0.548 179 R N -2.354 118.024 120.500 -0.204 0.000 2.650 179 R HA 0.139 4.479 4.340 0.000 0.000 0.212 179 R C 1.970 178.213 176.300 -0.096 0.000 0.904 179 R CA 0.778 56.781 56.100 -0.162 0.000 1.021 179 R CB 0.171 30.343 30.300 -0.213 0.000 1.519 179 R HN 0.130 nan 8.270 nan 0.000 0.639 180 S N -0.324 115.326 115.700 -0.083 0.000 2.501 180 S HA 0.161 4.631 4.470 0.000 0.000 0.220 180 S C 1.699 176.276 174.600 -0.039 0.000 0.997 180 S CA 0.686 58.858 58.200 -0.046 0.000 0.919 180 S CB 0.597 63.780 63.200 -0.028 0.000 0.778 180 S HN 0.484 nan 8.310 nan 0.000 0.523 181 G N 0.937 109.708 108.800 -0.048 0.000 2.609 181 G HA2 -0.319 3.641 3.960 0.000 0.000 0.235 181 G HA3 -0.319 3.641 3.960 0.000 0.000 0.235 181 G C 0.208 175.092 174.900 -0.027 0.000 1.177 181 G CA 0.363 45.440 45.100 -0.038 0.000 0.707 181 G HN 0.878 nan 8.290 nan 0.000 0.513 182 V N 2.359 122.262 119.914 -0.019 0.000 2.530 182 V HA 0.626 4.746 4.120 0.000 0.000 0.282 182 V C 1.420 177.513 176.094 -0.002 0.000 1.048 182 V CA 0.040 62.334 62.300 -0.009 0.000 0.997 182 V CB 0.978 32.797 31.823 -0.006 0.000 0.987 182 V HN 0.803 nan 8.190 nan 0.000 0.477 183 G N 3.612 112.416 108.800 0.006 0.000 2.535 183 G HA2 0.639 4.599 3.960 0.000 0.000 0.282 183 G HA3 0.639 4.599 3.960 0.000 0.000 0.282 183 G C -0.579 174.340 174.900 0.031 0.000 1.350 183 G CA -0.253 44.860 45.100 0.021 0.000 1.039 183 G HN 0.914 nan 8.290 nan 0.000 0.509 184 Q N -2.872 116.960 119.800 0.054 0.000 2.829 184 Q HA 0.445 4.785 4.340 0.000 0.000 0.296 184 Q C -1.710 174.354 176.000 0.106 0.000 0.893 184 Q CA -0.990 54.849 55.803 0.060 0.000 0.772 184 Q CB 1.120 29.885 28.738 0.046 0.000 1.489 184 Q HN 0.430 nan 8.270 nan 0.000 0.420 185 V N 0.913 120.892 119.914 0.108 0.000 2.649 185 V HA 0.432 4.552 4.120 0.000 0.000 0.292 185 V C -0.300 175.873 176.094 0.132 0.000 1.055 185 V CA -0.541 61.866 62.300 0.178 0.000 1.023 185 V CB 1.316 33.232 31.823 0.155 0.000 0.992 185 V HN 0.542 nan 8.190 nan 0.000 0.480 186 V N 3.224 123.221 119.914 0.138 0.000 2.349 186 V HA 0.304 4.424 4.120 0.000 0.000 0.284 186 V C -0.487 175.655 176.094 0.079 0.000 1.014 186 V CA -0.520 61.833 62.300 0.087 0.000 0.826 186 V CB 1.545 33.407 31.823 0.065 0.000 1.009 186 V HN 0.953 nan 8.190 nan 0.000 0.431 187 D N 4.383 124.824 120.400 0.069 0.000 2.316 187 D HA 0.578 5.219 4.640 0.000 0.000 0.245 187 D C 0.004 176.324 176.300 0.034 0.000 1.171 187 D CA 0.058 54.093 54.000 0.059 0.000 0.856 187 D CB 1.616 42.451 40.800 0.059 0.000 1.090 187 D HN 0.715 nan 8.370 nan 0.000 0.476 188 A N 3.172 126.003 122.820 0.018 0.000 2.291 188 A HA 0.715 5.035 4.320 0.000 0.000 0.311 188 A C -0.618 176.946 177.584 -0.034 0.000 1.224 188 A CA -0.655 51.379 52.037 -0.004 0.000 0.821 188 A CB 1.047 20.043 19.000 -0.007 0.000 1.172 188 A HN 0.609 nan 8.150 nan 0.000 0.494 189 A N 3.280 126.076 122.820 -0.040 0.000 2.291 189 A HA 0.578 4.898 4.320 0.000 0.000 0.311 189 A C 0.869 178.376 177.584 -0.127 0.000 1.224 189 A CA -0.571 51.417 52.037 -0.081 0.000 0.821 189 A CB 0.291 19.281 19.000 -0.017 0.000 1.172 189 A HN 0.897 nan 8.150 nan 0.000 0.494 190 M N 2.150 121.590 119.600 -0.266 0.000 2.082 190 M HA -0.183 4.297 4.480 0.000 0.000 0.258 190 M C 2.111 178.314 176.300 -0.161 0.000 1.071 190 M CA 2.189 57.328 55.300 -0.269 0.000 1.103 190 M CB -0.423 31.870 32.600 -0.512 0.000 1.307 190 M HN 0.635 nan 8.290 nan 0.000 0.409 191 V N 0.798 120.598 119.914 -0.189 0.000 2.363 191 V HA -0.358 3.762 4.120 0.000 0.000 0.254 191 V C 1.559 177.682 176.094 0.049 0.000 1.074 191 V CA 2.403 64.710 62.300 0.012 0.000 1.069 191 V CB -0.513 31.419 31.823 0.182 0.000 0.659 191 V HN 0.469 nan 8.190 nan 0.000 0.455 192 D N -0.032 120.379 120.400 0.018 0.000 2.077 192 D HA -0.025 4.615 4.640 0.000 0.000 0.197 192 D C 2.101 178.418 176.300 0.028 0.000 0.983 192 D CA 1.580 55.596 54.000 0.026 0.000 0.841 192 D CB -1.157 39.650 40.800 0.011 0.000 0.992 192 D HN 0.479 nan 8.370 nan 0.000 0.450 193 G N 1.129 109.933 108.800 0.006 0.000 2.681 193 G HA2 -0.334 3.627 3.960 0.000 0.000 0.220 193 G HA3 -0.334 3.627 3.960 0.000 0.000 0.220 193 G C 1.854 176.779 174.900 0.042 0.000 1.210 193 G CA 2.060 47.171 45.100 0.018 0.000 0.783 193 G HN 0.258 nan 8.290 nan 0.000 0.609 194 V N 0.454 120.391 119.914 0.039 0.000 2.278 194 V HA -0.241 3.879 4.120 0.000 0.000 0.251 194 V C 3.047 179.199 176.094 0.097 0.000 1.062 194 V CA 2.489 64.828 62.300 0.065 0.000 1.038 194 V CB -0.872 30.990 31.823 0.064 0.000 0.646 194 V HN 0.424 nan 8.190 nan 0.000 0.447 195 S N -0.756 115.015 115.700 0.118 0.000 2.382 195 S HA -0.147 4.323 4.470 0.000 0.000 0.228 195 S C 1.931 176.647 174.600 0.194 0.000 1.027 195 S CA 1.457 59.777 58.200 0.201 0.000 0.991 195 S CB -0.159 63.160 63.200 0.200 0.000 0.823 195 S HN 0.380 nan 8.310 nan 0.000 0.469 196 V N 1.770 121.752 119.914 0.112 0.000 2.515 196 V HA -0.095 4.025 4.120 0.000 0.000 0.250 196 V C 2.015 178.170 176.094 0.103 0.000 1.058 196 V CA 1.295 63.651 62.300 0.092 0.000 1.064 196 V CB -0.561 31.294 31.823 0.053 0.000 0.675 196 V HN 0.450 nan 8.190 nan 0.000 0.461 197 L N 0.031 121.310 121.223 0.094 0.000 2.362 197 L HA -0.025 4.315 4.340 0.000 0.000 0.219 197 L C 2.012 178.939 176.870 0.094 0.000 1.134 197 L CA 1.083 55.974 54.840 0.086 0.000 0.807 197 L CB -0.376 41.731 42.059 0.081 0.000 0.927 197 L HN 0.352 nan 8.230 nan 0.000 0.447 198 A N -1.805 121.086 122.820 0.119 0.000 2.500 198 A HA 0.084 4.404 4.320 0.000 0.000 0.267 198 A C 1.743 179.421 177.584 0.156 0.000 1.290 198 A CA -0.300 51.788 52.037 0.084 0.000 0.928 198 A CB 0.058 19.062 19.000 0.007 0.000 1.066 198 A HN 0.171 nan 8.150 nan 0.000 0.516 199 Q N -0.198 119.725 119.800 0.206 0.000 2.045 199 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 199 Q C 2.030 178.133 176.000 0.172 0.000 0.991 199 Q CA 2.049 57.997 55.803 0.241 0.000 0.851 199 Q CB -0.453 28.372 28.738 0.145 0.000 0.911 199 Q HN 0.838 nan 8.270 nan 0.000 0.418 200 M N -0.699 118.962 119.600 0.102 0.000 2.146 200 M HA -0.243 4.237 4.480 0.000 0.000 0.256 200 M C 1.647 177.967 176.300 0.035 0.000 1.075 200 M CA 1.520 56.867 55.300 0.078 0.000 1.082 200 M CB -0.055 32.590 32.600 0.075 0.000 1.355 200 M HN 0.151 nan 8.290 nan 0.000 0.402 201 M N -1.217 118.347 119.600 -0.060 0.000 2.200 201 M HA -0.146 4.334 4.480 0.000 0.000 0.265 201 M C 1.733 177.871 176.300 -0.270 0.000 1.066 201 M CA 1.531 56.670 55.300 -0.268 0.000 1.127 201 M CB -1.397 30.937 32.600 -0.443 0.000 1.379 201 M HN 0.487 nan 8.290 nan 0.000 0.420 202 W N 0.477 121.742 121.300 -0.059 0.000 2.388 202 W HA -0.124 4.536 4.660 0.000 0.000 0.294 202 W C 2.420 178.922 176.519 -0.028 0.000 1.212 202 W CA 1.166 58.484 57.345 -0.046 0.000 1.271 202 W CB -0.709 28.733 29.460 -0.031 0.000 1.126 202 W HN 0.163 nan 8.180 nan 0.000 0.535 203 T N 0.503 115.170 114.554 0.188 0.000 2.708 203 T HA -0.241 4.109 4.350 0.000 0.000 0.266 203 T C 1.933 176.685 174.700 0.087 0.000 1.037 203 T CA 1.613 63.789 62.100 0.125 0.000 1.146 203 T CB -0.353 68.575 68.868 0.099 0.000 0.865 203 T HN -0.078 nan 8.240 nan 0.000 0.435 204 M N 1.136 120.767 119.600 0.052 0.000 2.082 204 M HA -0.105 4.375 4.480 0.000 0.000 0.258 204 M C 2.269 178.571 176.300 0.003 0.000 1.069 204 M CA 1.611 56.935 55.300 0.040 0.000 1.102 204 M CB -1.049 31.549 32.600 -0.004 0.000 1.336 204 M HN 0.219 nan 8.290 nan 0.000 0.404 205 K N -0.102 120.269 120.400 -0.048 0.000 2.032 205 K HA -0.148 4.172 4.320 0.000 0.000 0.209 205 K C 2.027 178.650 176.600 0.038 0.000 1.048 205 K CA 1.717 57.981 56.287 -0.038 0.000 0.927 205 K CB -0.404 32.061 32.500 -0.060 0.000 0.712 205 K HN 0.406 nan 8.250 nan 0.000 0.441 206 G N 1.622 110.472 108.800 0.082 0.000 2.459 206 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 206 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 206 G C 1.523 176.453 174.900 0.050 0.000 1.183 206 G CA 1.215 46.360 45.100 0.075 0.000 0.776 206 G HN 0.305 nan 8.290 nan 0.000 0.552 207 I N 0.928 121.528 120.570 0.050 0.000 2.335 207 I HA -0.008 4.162 4.170 0.000 0.000 0.251 207 I C 2.129 178.269 176.117 0.037 0.000 1.129 207 I CA 1.184 62.510 61.300 0.044 0.000 1.402 207 I CB -0.267 37.764 38.000 0.053 0.000 1.069 207 I HN 0.427 nan 8.210 nan 0.000 0.424 208 G N 0.038 108.859 108.800 0.035 0.000 2.131 208 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 208 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 208 G C 0.813 175.737 174.900 0.040 0.000 1.000 208 G CA 0.360 45.476 45.100 0.026 0.000 0.680 208 G HN 0.301 nan 8.290 nan 0.000 0.514 209 S N -0.594 115.147 115.700 0.069 0.000 2.496 209 S HA 0.292 4.762 4.470 0.000 0.000 0.224 209 S C 1.169 175.877 174.600 0.180 0.000 0.996 209 S CA 0.316 58.600 58.200 0.140 0.000 0.927 209 S CB 0.136 63.474 63.200 0.230 0.000 0.774 209 S HN 0.538 nan 8.310 nan 0.000 0.524 210 L N 1.790 123.041 121.223 0.047 0.000 2.343 210 L HA 0.477 4.817 4.340 0.000 0.000 0.275 210 L C 0.674 177.531 176.870 -0.022 0.000 1.056 210 L CA -0.562 54.256 54.840 -0.038 0.000 0.804 210 L CB 0.898 42.819 42.059 -0.230 0.000 1.203 210 L HN 0.033 nan 8.230 nan 0.000 0.440 211 R N 0.312 120.804 120.500 -0.014 0.000 3.024 211 R HA 0.209 4.550 4.340 0.000 0.000 0.224 211 R C 0.029 176.302 176.300 -0.046 0.000 1.490 211 R CA -0.860 55.230 56.100 -0.017 0.000 1.057 211 R CB 0.564 30.867 30.300 0.006 0.000 1.723 211 R HN 0.519 nan 8.270 nan 0.000 0.520 212 D N 0.117 120.495 120.400 -0.036 0.000 2.327 212 D HA -0.051 4.589 4.640 0.000 0.000 0.205 212 D C -0.092 176.182 176.300 -0.043 0.000 0.989 212 D CA 0.642 54.614 54.000 -0.046 0.000 0.873 212 D CB 0.594 41.373 40.800 -0.034 0.000 0.955 212 D HN 0.300 nan 8.370 nan 0.000 0.515 213 Q N 0.123 119.905 119.800 -0.029 0.000 2.169 213 Q HA 0.353 4.693 4.340 0.000 0.000 0.234 213 Q C 0.047 176.034 176.000 -0.022 0.000 0.980 213 Q CA -0.569 55.221 55.803 -0.022 0.000 0.941 213 Q CB 1.264 29.995 28.738 -0.010 0.000 1.199 213 Q HN -0.051 nan 8.270 nan 0.000 0.496 214 R N -0.124 120.366 120.500 -0.016 0.000 2.531 214 R HA 0.172 4.512 4.340 0.000 0.000 0.260 214 R C -0.234 176.064 176.300 -0.003 0.000 1.144 214 R CA -0.470 55.621 56.100 -0.014 0.000 1.171 214 R CB 0.220 30.512 30.300 -0.013 0.000 1.199 214 R HN 0.803 nan 8.270 nan 0.000 0.594 215 E N -0.349 119.845 120.200 -0.010 0.000 2.403 215 E HA -0.192 4.158 4.350 0.000 0.000 0.241 215 E C -0.391 176.221 176.600 0.020 0.000 1.201 215 E CA 0.937 57.327 56.400 -0.018 0.000 0.721 215 E CB -1.108 28.568 29.700 -0.039 0.000 1.245 215 E HN 0.668 nan 8.360 nan 0.000 0.392 216 S N -1.259 114.474 115.700 0.056 0.000 3.009 216 S HA 0.370 4.840 4.470 0.000 0.000 0.254 216 S C -0.348 174.339 174.600 0.146 0.000 1.004 216 S CA -0.693 57.554 58.200 0.078 0.000 1.119 216 S CB 0.304 63.534 63.200 0.050 0.000 1.075 216 S HN 0.251 nan 8.310 nan 0.000 0.618 217 F N 0.820 120.747 119.950 -0.038 0.000 2.661 217 F HA 0.649 5.176 4.527 0.000 0.000 0.347 217 F C 0.702 176.458 175.800 -0.075 0.000 1.086 217 F CA -1.658 56.310 58.000 -0.054 0.000 1.016 217 F CB 1.110 40.066 39.000 -0.074 0.000 1.368 217 F HN -0.029 nan 8.300 nan 0.000 0.505 218 L N 1.582 122.154 121.223 -1.085 0.000 2.217 218 L HA 0.168 4.508 4.340 0.000 0.000 0.211 218 L C 0.541 177.059 176.870 -0.588 0.000 1.107 218 L CA 1.941 56.316 54.840 -0.775 0.000 0.783 218 L CB -0.520 41.012 42.059 -0.879 0.000 0.919 218 L HN 0.612 nan 8.230 nan 0.000 0.442 219 L N -0.611 120.412 121.223 -0.333 0.000 3.069 219 L HA 0.260 4.600 4.340 0.000 0.000 0.271 219 L C 0.342 177.292 176.870 0.134 0.000 1.201 219 L CA 0.093 54.833 54.840 -0.167 0.000 1.015 219 L CB 0.077 42.055 42.059 -0.135 0.000 1.371 219 L HN 0.195 nan 8.230 nan 0.000 0.574 220 D N -0.379 120.120 120.400 0.165 0.000 2.462 220 D HA 0.159 4.799 4.640 0.000 0.000 0.221 220 D C 1.237 177.542 176.300 0.010 0.000 1.173 220 D CA 0.447 54.518 54.000 0.118 0.000 0.831 220 D CB 0.896 41.776 40.800 0.133 0.000 1.001 220 D HN 0.197 nan 8.370 nan 0.000 0.499 221 G N -0.058 108.747 108.800 0.007 0.000 2.195 221 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 221 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 221 G C 1.288 176.144 174.900 -0.074 0.000 0.984 221 G CA 0.267 45.324 45.100 -0.072 0.000 0.633 221 G HN 0.622 nan 8.290 nan 0.000 0.525 222 G N 0.690 109.468 108.800 -0.037 0.000 2.450 222 G HA2 0.333 4.293 3.960 0.000 0.000 0.220 222 G HA3 0.333 4.293 3.960 0.000 0.000 0.220 222 G C 0.985 175.866 174.900 -0.032 0.000 1.130 222 G CA 1.768 46.866 45.100 -0.004 0.000 0.760 222 G HN 1.835 nan 8.290 nan 0.000 0.557 223 A N 0.603 123.304 122.820 -0.199 0.000 2.309 223 A HA 0.630 4.950 4.320 0.000 0.000 0.298 223 A C -0.780 176.574 177.584 -0.383 0.000 1.165 223 A CA -1.337 50.380 52.037 -0.533 0.000 0.821 223 A CB 1.515 19.869 19.000 -1.075 0.000 1.102 223 A HN 0.101 nan 8.150 nan 0.000 0.500 224 P HA -0.076 nan 4.420 nan 0.000 0.225 224 P C 0.690 178.269 177.300 0.466 0.000 1.156 224 P CA 0.950 64.168 63.100 0.196 0.000 0.787 224 P CB -0.087 31.751 31.700 0.230 0.000 0.802 225 F N -3.187 116.965 119.950 0.337 0.000 2.731 225 F HA 0.347 4.874 4.527 0.000 0.000 0.304 225 F C 0.322 176.298 175.800 0.294 0.000 1.133 225 F CA -0.911 57.350 58.000 0.436 0.000 1.380 225 F CB -0.855 38.486 39.000 0.568 0.000 1.079 225 F HN -0.231 nan 8.300 nan 0.000 0.550 226 Y N 3.000 123.239 120.300 -0.101 0.000 2.516 226 Y HA 0.443 4.993 4.550 0.000 0.000 0.329 226 Y C -0.268 175.545 175.900 -0.143 0.000 1.095 226 Y CA -1.292 56.731 58.100 -0.129 0.000 1.213 226 Y CB 0.094 38.400 38.460 -0.257 0.000 1.109 226 Y HN 0.298 nan 8.280 nan 0.000 0.630 227 R N -0.269 120.053 120.500 -0.296 0.000 2.921 227 R HA 0.772 5.112 4.340 0.000 0.000 0.268 227 R C -1.806 174.246 176.300 -0.413 0.000 1.008 227 R CA -0.838 55.057 56.100 -0.341 0.000 0.876 227 R CB 0.351 30.485 30.300 -0.276 0.000 1.395 227 R HN 0.200 nan 8.270 nan 0.000 0.443 228 C N 0.253 119.275 119.300 -0.463 0.000 2.376 228 C HA 0.689 5.149 4.460 0.000 0.000 0.335 228 C C -1.104 173.526 174.990 -0.600 0.000 1.229 228 C CA -0.308 58.444 59.018 -0.444 0.000 1.867 228 C CB 0.208 27.728 27.740 -0.367 0.000 2.319 228 C HN 0.546 nan 8.230 nan 0.000 0.515 229 Y N 0.383 120.485 120.300 -0.330 0.000 2.485 229 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 229 Y C 0.230 176.121 175.900 -0.015 0.000 0.998 229 Y CA -0.579 57.365 58.100 -0.260 0.000 1.059 229 Y CB 1.018 39.101 38.460 -0.629 0.000 1.234 229 Y HN 0.646 nan 8.280 nan 0.000 0.461 230 E N 2.032 122.412 120.200 0.300 0.000 2.167 230 E HA 0.241 4.591 4.350 0.000 0.000 0.284 230 E C -0.294 176.418 176.600 0.188 0.000 1.016 230 E CA -0.526 56.053 56.400 0.299 0.000 0.817 230 E CB 0.802 30.677 29.700 0.292 0.000 1.080 230 E HN 0.751 nan 8.360 nan 0.000 0.397 231 T N 1.154 115.782 114.554 0.124 0.000 2.689 231 T HA 0.002 4.352 4.350 0.000 0.000 0.308 231 T C 1.451 176.233 174.700 0.137 0.000 1.021 231 T CA 0.042 62.278 62.100 0.226 0.000 0.973 231 T CB 1.007 70.006 68.868 0.219 0.000 1.113 231 T HN 0.504 nan 8.240 nan 0.000 0.522 232 S N 0.195 115.977 115.700 0.136 0.000 2.387 232 S HA -0.102 4.368 4.470 0.000 0.000 0.226 232 S C 1.114 175.720 174.600 0.011 0.000 1.026 232 S CA 0.777 59.014 58.200 0.062 0.000 0.972 232 S CB -0.711 62.505 63.200 0.027 0.000 0.814 232 S HN 0.899 nan 8.310 nan 0.000 0.477 233 D N 0.989 121.386 120.400 -0.005 0.000 2.881 233 D HA 0.287 4.927 4.640 0.000 0.000 0.240 233 D C 1.213 177.468 176.300 -0.076 0.000 1.249 233 D CA 0.237 54.217 54.000 -0.034 0.000 0.839 233 D CB -0.744 40.038 40.800 -0.030 0.000 1.042 233 D HN 0.514 nan 8.370 nan 0.000 0.475 234 G N 0.336 109.075 108.800 -0.102 0.000 2.200 234 G HA2 -0.387 3.573 3.960 0.000 0.000 0.268 234 G HA3 -0.387 3.573 3.960 0.000 0.000 0.268 234 G C 0.505 175.161 174.900 -0.407 0.000 0.986 234 G CA 0.921 45.902 45.100 -0.198 0.000 0.677 234 G HN 0.485 nan 8.290 nan 0.000 0.532 235 K N -1.215 118.985 120.400 -0.333 0.000 2.399 235 K HA 0.785 5.105 4.320 0.000 0.000 0.247 235 K C -0.166 176.121 176.600 -0.522 0.000 1.036 235 K CA -0.457 55.593 56.287 -0.395 0.000 0.977 235 K CB 0.421 32.844 32.500 -0.128 0.000 1.272 235 K HN 0.184 nan 8.250 nan 0.000 0.501 236 Y N -0.611 119.678 120.300 -0.018 0.000 2.605 236 Y HA 0.535 5.085 4.550 0.000 0.000 0.343 236 Y C -0.375 175.463 175.900 -0.104 0.000 1.036 236 Y CA -1.087 56.974 58.100 -0.064 0.000 1.065 236 Y CB 1.472 39.879 38.460 -0.089 0.000 1.288 236 Y HN 0.132 nan 8.280 nan 0.000 0.481 237 M N 1.296 120.886 119.600 -0.017 0.000 2.591 237 M HA 0.732 5.212 4.480 0.000 0.000 0.306 237 M C -0.955 175.181 176.300 -0.274 0.000 1.190 237 M CA -1.108 54.076 55.300 -0.193 0.000 0.889 237 M CB 2.086 34.432 32.600 -0.424 0.000 1.728 237 M HN 0.754 nan 8.290 nan 0.000 0.458 238 A N 2.043 124.700 122.820 -0.271 0.000 2.318 238 A HA 0.799 5.119 4.320 0.000 0.000 0.324 238 A C -0.875 176.510 177.584 -0.330 0.000 1.170 238 A CA -0.600 51.257 52.037 -0.299 0.000 0.810 238 A CB 0.951 19.798 19.000 -0.256 0.000 1.198 238 A HN 0.575 nan 8.150 nan 0.000 0.484 239 V N 1.590 121.302 119.914 -0.336 0.000 2.540 239 V HA 0.734 4.854 4.120 0.000 0.000 0.302 239 V C 0.746 176.657 176.094 -0.305 0.000 1.035 239 V CA 0.251 62.388 62.300 -0.271 0.000 0.873 239 V CB 2.036 33.778 31.823 -0.136 0.000 0.992 239 V HN 1.246 nan 8.190 nan 0.000 0.428 240 G N 2.625 111.328 108.800 -0.163 0.000 4.867 240 G HA2 0.439 4.399 3.960 0.000 0.000 0.258 240 G HA3 0.439 4.399 3.960 0.000 0.000 0.258 240 G C 0.346 175.424 174.900 0.296 0.000 0.999 240 G CA 0.427 45.531 45.100 0.007 0.000 0.797 240 G HN 0.974 nan 8.290 nan 0.000 0.505 241 A N 0.884 123.889 122.820 0.309 0.000 2.981 241 A HA 0.479 4.799 4.320 0.000 0.000 0.280 241 A C 1.313 179.271 177.584 0.624 0.000 1.797 241 A CA -0.123 52.166 52.037 0.421 0.000 1.456 241 A CB -0.538 18.637 19.000 0.292 0.000 1.057 241 A HN 0.438 nan 8.150 nan 0.000 0.602 242 I N -0.135 120.788 120.570 0.589 0.000 2.339 242 I HA -0.055 4.115 4.170 0.000 0.000 0.245 242 I C 0.907 177.178 176.117 0.256 0.000 1.096 242 I CA 0.519 62.136 61.300 0.529 0.000 1.408 242 I CB -0.061 38.151 38.000 0.354 0.000 1.092 242 I HN 0.466 nan 8.210 nan 0.000 0.423 243 E N 1.959 122.268 120.200 0.181 0.000 2.390 243 E HA 0.018 4.368 4.350 0.000 0.000 0.261 243 E C -1.459 175.034 176.600 -0.179 0.000 1.076 243 E CA -1.264 55.042 56.400 -0.155 0.000 0.905 243 E CB 0.158 29.496 29.700 -0.604 0.000 0.984 243 E HN 0.019 nan 8.360 nan 0.000 0.427 244 P HA -0.295 nan 4.420 nan 0.000 0.215 244 P C 1.206 178.470 177.300 -0.060 0.000 1.153 244 P CA 1.585 64.613 63.100 -0.119 0.000 0.853 244 P CB 0.318 31.942 31.700 -0.126 0.000 0.788 245 Q N -0.698 118.976 119.800 -0.210 0.000 2.061 245 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 245 Q C 2.101 178.132 176.000 0.052 0.000 0.984 245 Q CA 1.728 57.452 55.803 -0.132 0.000 0.846 245 Q CB -0.493 28.096 28.738 -0.248 0.000 0.902 245 Q HN 0.066 nan 8.270 nan 0.000 0.421 246 F N -0.144 119.846 119.950 0.066 0.000 2.171 246 F HA -0.095 4.432 4.527 0.000 0.000 0.300 246 F C 2.060 177.890 175.800 0.051 0.000 1.090 246 F CA 0.507 58.540 58.000 0.054 0.000 1.293 246 F CB -1.194 37.846 39.000 0.066 0.000 1.013 246 F HN 0.160 nan 8.300 nan 0.000 0.486 247 F N 0.875 120.879 119.950 0.089 0.000 2.269 247 F HA -0.022 4.505 4.527 0.000 0.000 0.301 247 F C 2.214 178.017 175.800 0.006 0.000 1.082 247 F CA 0.785 58.781 58.000 -0.006 0.000 1.360 247 F CB -0.443 38.461 39.000 -0.160 0.000 1.041 247 F HN -0.064 nan 8.300 nan 0.000 0.512 248 A N 0.615 123.494 122.820 0.098 0.000 1.845 248 A HA -0.065 4.255 4.320 0.000 0.000 0.215 248 A C 2.483 180.057 177.584 -0.018 0.000 1.195 248 A CA 1.897 53.956 52.037 0.036 0.000 0.616 248 A CB -1.634 17.407 19.000 0.068 0.000 0.832 248 A HN 0.463 nan 8.150 nan 0.000 0.443 249 A N -0.113 122.735 122.820 0.048 0.000 1.859 249 A HA -0.154 4.166 4.320 0.000 0.000 0.217 249 A C 2.161 179.765 177.584 0.035 0.000 1.198 249 A CA 1.785 53.864 52.037 0.070 0.000 0.629 249 A CB -0.853 18.226 19.000 0.131 0.000 0.830 249 A HN 0.721 nan 8.150 nan 0.000 0.446 250 L N -1.132 120.040 121.223 -0.084 0.000 2.151 250 L HA -0.196 4.144 4.340 0.000 0.000 0.215 250 L C 2.220 178.900 176.870 -0.316 0.000 1.084 250 L CA 2.239 56.913 54.840 -0.277 0.000 0.764 250 L CB -0.822 40.983 42.059 -0.423 0.000 0.891 250 L HN 0.363 nan 8.230 nan 0.000 0.435 251 L N -0.542 120.484 121.223 -0.329 0.000 2.131 251 L HA -0.077 4.263 4.340 0.000 0.000 0.206 251 L C 2.907 179.707 176.870 -0.117 0.000 1.087 251 L CA 1.719 56.396 54.840 -0.272 0.000 0.767 251 L CB -0.674 41.213 42.059 -0.287 0.000 0.917 251 L HN 0.360 nan 8.230 nan 0.000 0.441 252 S N -0.518 115.148 115.700 -0.058 0.000 2.349 252 S HA -0.147 4.323 4.470 0.000 0.000 0.216 252 S C 2.108 176.690 174.600 -0.030 0.000 1.033 252 S CA 1.446 59.631 58.200 -0.025 0.000 1.021 252 S CB -0.904 62.294 63.200 -0.002 0.000 0.968 252 S HN 0.456 nan 8.310 nan 0.000 0.426 253 G N 0.706 109.505 108.800 -0.002 0.000 2.501 253 G HA2 -0.095 3.865 3.960 0.000 0.000 0.220 253 G HA3 -0.095 3.865 3.960 0.000 0.000 0.220 253 G C 1.263 176.100 174.900 -0.106 0.000 1.114 253 G CA 0.821 45.793 45.100 -0.213 0.000 0.757 253 G HN 0.495 nan 8.290 nan 0.000 0.559 254 L N 0.196 121.412 121.223 -0.013 0.000 2.492 254 L HA 0.328 4.668 4.340 0.000 0.000 0.223 254 L C 1.939 178.798 176.870 -0.018 0.000 1.132 254 L CA 1.026 55.798 54.840 -0.115 0.000 0.850 254 L CB -0.109 41.711 42.059 -0.397 0.000 0.966 254 L HN 0.349 nan 8.230 nan 0.000 0.454 255 G N 0.074 108.862 108.800 -0.021 0.000 2.225 255 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 255 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 255 G C -0.121 174.772 174.900 -0.013 0.000 1.060 255 G CA 0.400 45.492 45.100 -0.012 0.000 0.833 255 G HN 0.266 nan 8.290 nan 0.000 0.498 256 L N 0.022 121.231 121.223 -0.023 0.000 2.386 256 L HA 0.699 5.039 4.340 0.000 0.000 0.271 256 L C 0.571 177.440 176.870 -0.002 0.000 0.993 256 L CA -0.932 53.906 54.840 -0.004 0.000 0.819 256 L CB 2.160 44.226 42.059 0.012 0.000 1.294 256 L HN 0.195 nan 8.230 nan 0.000 0.414 257 S N 0.887 116.594 115.700 0.013 0.000 2.584 257 S HA 0.449 4.919 4.470 0.000 0.000 0.273 257 S C 1.169 175.792 174.600 0.037 0.000 1.311 257 S CA 0.218 58.429 58.200 0.018 0.000 1.034 257 S CB 1.639 64.850 63.200 0.019 0.000 0.939 257 S HN 0.724 nan 8.310 nan 0.000 0.513 258 A N 4.446 127.293 122.820 0.045 0.000 1.873 258 A HA -0.040 4.280 4.320 0.000 0.000 0.218 258 A C 2.179 179.812 177.584 0.082 0.000 1.193 258 A CA 2.089 54.176 52.037 0.083 0.000 0.629 258 A CB -1.522 17.527 19.000 0.082 0.000 0.826 258 A HN 1.344 nan 8.150 nan 0.000 0.447 259 A N -1.195 121.658 122.820 0.055 0.000 2.264 259 A HA 0.015 4.335 4.320 0.000 0.000 0.207 259 A C 1.533 179.143 177.584 0.044 0.000 1.196 259 A CA 1.590 53.654 52.037 0.046 0.000 0.778 259 A CB -0.490 18.530 19.000 0.032 0.000 0.779 259 A HN 0.506 nan 8.150 nan 0.000 0.483 260 D N -0.791 119.639 120.400 0.049 0.000 2.366 260 D HA 0.076 4.716 4.640 0.000 0.000 0.205 260 D C 0.633 176.963 176.300 0.050 0.000 1.022 260 D CA 1.166 55.191 54.000 0.042 0.000 0.868 260 D CB 0.473 41.294 40.800 0.036 0.000 0.953 260 D HN 0.339 nan 8.370 nan 0.000 0.514 261 V N -2.575 117.381 119.914 0.072 0.000 3.074 261 V HA 0.705 4.825 4.120 0.000 0.000 0.314 261 V C -2.662 173.491 176.094 0.098 0.000 1.117 261 V CA -2.206 60.138 62.300 0.072 0.000 1.014 261 V CB 1.121 32.995 31.823 0.085 0.000 1.057 261 V HN -0.269 nan 8.190 nan 0.000 0.438 262 P HA 0.195 nan 4.420 nan 0.000 0.269 262 P C -0.214 177.159 177.300 0.120 0.000 1.217 262 P CA 0.303 63.460 63.100 0.095 0.000 0.783 262 P CB 0.236 32.000 31.700 0.107 0.000 0.898 263 T N 0.673 115.265 114.554 0.063 0.000 2.856 263 T HA 0.062 4.412 4.350 0.000 0.000 0.292 263 T C 1.289 175.943 174.700 -0.075 0.000 0.980 263 T CA -0.227 61.863 62.100 -0.017 0.000 1.091 263 T CB 0.194 69.046 68.868 -0.027 0.000 0.936 263 T HN 0.330 nan 8.240 nan 0.000 0.503 264 Q N 2.351 121.928 119.800 -0.372 0.000 2.156 264 Q HA -0.140 4.200 4.340 0.000 0.000 0.211 264 Q C 1.812 177.824 176.000 0.021 0.000 0.995 264 Q CA 1.392 56.966 55.803 -0.382 0.000 0.877 264 Q CB -0.185 28.047 28.738 -0.845 0.000 0.920 264 Q HN 0.581 nan 8.270 nan 0.000 0.416 265 L N 1.070 122.250 121.223 -0.072 0.000 2.376 265 L HA -0.085 4.255 4.340 0.000 0.000 0.219 265 L C 0.661 177.488 176.870 -0.072 0.000 1.133 265 L CA 1.159 55.969 54.840 -0.050 0.000 0.816 265 L CB -0.439 41.581 42.059 -0.065 0.000 0.933 265 L HN 0.163 nan 8.230 nan 0.000 0.449 266 D N -0.034 120.340 120.400 -0.043 0.000 2.845 266 D HA 0.000 4.640 4.640 0.000 0.000 0.235 266 D C 1.543 177.707 176.300 -0.227 0.000 1.158 266 D CA -0.026 53.926 54.000 -0.080 0.000 0.990 266 D CB 0.130 40.923 40.800 -0.010 0.000 1.094 266 D HN -0.022 nan 8.370 nan 0.000 0.486 267 V N 1.855 121.455 119.914 -0.524 0.000 2.439 267 V HA -0.304 3.816 4.120 0.000 0.000 0.253 267 V C 2.482 178.212 176.094 -0.607 0.000 1.074 267 V CA 2.043 63.631 62.300 -1.187 0.000 1.076 267 V CB -0.674 30.664 31.823 -0.808 0.000 0.664 267 V HN 0.566 nan 8.190 nan 0.000 0.461 268 A N 0.105 122.760 122.820 -0.275 0.000 2.067 268 A HA 0.038 4.358 4.320 0.000 0.000 0.219 268 A C 2.084 179.642 177.584 -0.043 0.000 1.158 268 A CA 1.480 53.442 52.037 -0.125 0.000 0.661 268 A CB -0.532 18.419 19.000 -0.082 0.000 0.801 268 A HN 0.587 nan 8.150 nan 0.000 0.452 269 G N -2.777 106.014 108.800 -0.014 0.000 3.523 269 G HA2 0.248 4.208 3.960 0.000 0.000 0.270 269 G HA3 0.248 4.208 3.960 0.000 0.000 0.270 269 G C 0.893 175.920 174.900 0.212 0.000 1.134 269 G CA -0.141 45.006 45.100 0.078 0.000 0.825 269 G HN 0.595 nan 8.290 nan 0.000 0.534 270 Y N 1.004 121.328 120.300 0.039 0.000 2.163 270 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 270 Y C 0.270 176.213 175.900 0.072 0.000 1.136 270 Y CA 0.671 58.810 58.100 0.065 0.000 1.147 270 Y CB -0.441 38.058 38.460 0.065 0.000 0.987 270 Y HN 0.245 nan 8.280 nan 0.000 0.509 271 P HA -0.246 nan 4.420 nan 0.000 0.216 271 P C 1.250 178.655 177.300 0.174 0.000 1.150 271 P CA 1.817 65.005 63.100 0.147 0.000 0.843 271 P CB -0.112 31.642 31.700 0.090 0.000 0.787 272 Q N -1.310 118.570 119.800 0.134 0.000 2.187 272 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 272 Q C 2.098 178.129 176.000 0.053 0.000 0.957 272 Q CA 0.922 56.784 55.803 0.098 0.000 0.857 272 Q CB -0.393 28.387 28.738 0.070 0.000 0.929 272 Q HN 0.182 nan 8.270 nan 0.000 0.453 273 M N -0.476 119.133 119.600 0.014 0.000 2.159 273 M HA -0.207 4.273 4.480 0.000 0.000 0.263 273 M C 1.843 177.937 176.300 -0.343 0.000 1.063 273 M CA 1.454 56.607 55.300 -0.245 0.000 1.110 273 M CB -0.159 32.307 32.600 -0.224 0.000 1.374 273 M HN 0.334 nan 8.290 nan 0.000 0.411 274 Y N 1.209 121.445 120.300 -0.107 0.000 2.114 274 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 274 Y C 1.911 177.922 175.900 0.185 0.000 1.143 274 Y CA 2.154 60.331 58.100 0.128 0.000 1.135 274 Y CB -0.462 38.095 38.460 0.162 0.000 0.980 274 Y HN 0.307 nan 8.280 nan 0.000 0.499 275 D N 0.229 120.786 120.400 0.263 0.000 2.149 275 D HA -0.187 4.453 4.640 0.000 0.000 0.198 275 D C 2.051 178.386 176.300 0.058 0.000 0.990 275 D CA 1.689 55.781 54.000 0.153 0.000 0.839 275 D CB -0.120 40.785 40.800 0.174 0.000 0.948 275 D HN 0.385 nan 8.370 nan 0.000 0.460 276 I N 0.064 120.649 120.570 0.025 0.000 2.546 276 I HA -0.140 4.030 4.170 0.000 0.000 0.255 276 I C 2.132 178.324 176.117 0.125 0.000 1.163 276 I CA 0.679 61.998 61.300 0.033 0.000 1.457 276 I CB -0.396 37.592 38.000 -0.020 0.000 1.092 276 I HN -0.001 nan 8.210 nan 0.000 0.434 277 F N -0.378 119.501 119.950 -0.117 0.000 2.293 277 F HA -0.105 4.422 4.527 0.000 0.000 0.297 277 F C 2.427 178.044 175.800 -0.304 0.000 1.089 277 F CA 0.380 58.185 58.000 -0.324 0.000 1.377 277 F CB -0.147 38.590 39.000 -0.439 0.000 1.051 277 F HN 0.055 nan 8.300 nan 0.000 0.511 278 A N 0.316 123.157 122.820 0.035 0.000 1.855 278 A HA -0.211 4.109 4.320 0.000 0.000 0.213 278 A C 1.824 179.487 177.584 0.131 0.000 1.195 278 A CA 1.580 53.683 52.037 0.110 0.000 0.610 278 A CB -0.754 18.218 19.000 -0.046 0.000 0.837 278 A HN 0.310 nan 8.150 nan 0.000 0.444 279 E N -0.431 119.824 120.200 0.092 0.000 2.209 279 E HA -0.229 4.121 4.350 0.000 0.000 0.196 279 E C 2.039 178.708 176.600 0.116 0.000 0.993 279 E CA 1.570 58.029 56.400 0.098 0.000 0.819 279 E CB -0.036 29.709 29.700 0.076 0.000 0.745 279 E HN 0.485 nan 8.360 nan 0.000 0.477 280 R N -1.035 119.529 120.500 0.105 0.000 2.087 280 R HA 0.080 4.420 4.340 0.000 0.000 0.216 280 R C 1.693 178.170 176.300 0.295 0.000 1.114 280 R CA 1.107 57.279 56.100 0.120 0.000 1.002 280 R CB -0.826 29.470 30.300 -0.008 0.000 0.903 280 R HN 0.168 nan 8.270 nan 0.000 0.445 281 F N 0.839 120.847 119.950 0.097 0.000 2.216 281 F HA 0.079 4.606 4.527 0.000 0.000 0.300 281 F C 1.962 178.056 175.800 0.489 0.000 1.085 281 F CA 1.335 59.411 58.000 0.126 0.000 1.326 281 F CB -0.427 38.405 39.000 -0.280 0.000 1.027 281 F HN 0.212 nan 8.300 nan 0.000 0.497 282 A N -1.071 122.022 122.820 0.455 0.000 2.259 282 A HA 0.034 4.354 4.320 0.000 0.000 0.208 282 A C 2.000 179.717 177.584 0.221 0.000 1.201 282 A CA 0.953 53.175 52.037 0.309 0.000 0.824 282 A CB -0.909 18.214 19.000 0.205 0.000 0.838 282 A HN 0.302 nan 8.150 nan 0.000 0.485 283 S N -1.088 114.755 115.700 0.239 0.000 2.548 283 S HA 0.277 4.747 4.470 0.000 0.000 0.215 283 S C 0.757 175.316 174.600 -0.067 0.000 0.976 283 S CA -0.353 57.892 58.200 0.075 0.000 0.908 283 S CB 0.144 63.377 63.200 0.055 0.000 0.781 283 S HN 0.530 nan 8.310 nan 0.000 0.519 284 R N 0.614 121.060 120.500 -0.090 0.000 2.855 284 R HA 0.513 4.853 4.340 0.000 0.000 0.266 284 R C -0.912 175.298 176.300 -0.151 0.000 1.034 284 R CA -0.456 55.406 56.100 -0.398 0.000 0.944 284 R CB 1.521 31.066 30.300 -1.258 0.000 1.219 284 R HN 0.339 nan 8.270 nan 0.000 0.474 285 T N -1.799 112.656 114.554 -0.165 0.000 2.909 285 T HA 0.216 4.566 4.350 0.000 0.000 0.286 285 T C 1.120 175.869 174.700 0.083 0.000 1.002 285 T CA -0.794 61.298 62.100 -0.014 0.000 1.074 285 T CB 1.863 70.705 68.868 -0.043 0.000 0.984 285 T HN 0.656 nan 8.240 nan 0.000 0.495 286 R N 1.204 121.788 120.500 0.140 0.000 2.162 286 R HA -0.237 4.103 4.340 0.000 0.000 0.245 286 R C 1.518 177.915 176.300 0.162 0.000 1.129 286 R CA 2.744 58.953 56.100 0.182 0.000 0.940 286 R CB -0.683 29.669 30.300 0.085 0.000 0.875 286 R HN 0.821 nan 8.270 nan 0.000 0.437 287 D N -0.033 120.412 120.400 0.076 0.000 2.116 287 D HA -0.200 4.440 4.640 0.000 0.000 0.193 287 D C 1.836 178.165 176.300 0.048 0.000 0.998 287 D CA 1.553 55.584 54.000 0.052 0.000 0.836 287 D CB -0.384 40.423 40.800 0.013 0.000 0.951 287 D HN 0.507 nan 8.370 nan 0.000 0.449 288 E N 0.047 120.242 120.200 -0.010 0.000 2.038 288 E HA -0.176 4.174 4.350 0.000 0.000 0.195 288 E C 2.268 178.869 176.600 0.001 0.000 1.000 288 E CA 1.009 57.353 56.400 -0.093 0.000 0.803 288 E CB -0.235 29.307 29.700 -0.264 0.000 0.750 288 E HN 0.439 nan 8.360 nan 0.000 0.448 289 W N 0.724 122.056 121.300 0.053 0.000 2.335 289 W HA -0.202 4.458 4.660 0.000 0.000 0.311 289 W C 2.671 179.286 176.519 0.160 0.000 1.213 289 W CA 1.087 58.512 57.345 0.133 0.000 1.274 289 W CB -0.425 29.210 29.460 0.292 0.000 1.148 289 W HN 0.079 nan 8.180 nan 0.000 0.498 290 T N 0.264 115.051 114.554 0.389 0.000 2.721 290 T HA -0.261 4.089 4.350 0.000 0.000 0.268 290 T C 1.579 176.383 174.700 0.173 0.000 1.038 290 T CA 1.542 63.793 62.100 0.251 0.000 1.145 290 T CB -0.329 68.628 68.868 0.148 0.000 0.858 290 T HN 0.202 nan 8.240 nan 0.000 0.459 291 R N 0.274 120.840 120.500 0.111 0.000 2.075 291 R HA -0.006 4.334 4.340 0.000 0.000 0.232 291 R C 2.572 178.864 176.300 -0.013 0.000 1.126 291 R CA 0.941 57.061 56.100 0.033 0.000 0.963 291 R CB -0.825 29.470 30.300 -0.009 0.000 0.858 291 R HN 0.280 nan 8.270 nan 0.000 0.435 292 V N 0.881 120.759 119.914 -0.059 0.000 2.231 292 V HA -0.255 3.865 4.120 0.000 0.000 0.248 292 V C 1.715 177.591 176.094 -0.364 0.000 1.054 292 V CA 1.885 64.013 62.300 -0.287 0.000 1.015 292 V CB -0.489 31.039 31.823 -0.491 0.000 0.638 292 V HN 0.205 nan 8.190 nan 0.000 0.444 293 F N 0.618 120.616 119.950 0.080 0.000 2.693 293 F HA 0.490 5.017 4.527 0.000 0.000 0.303 293 F C 1.244 177.046 175.800 0.003 0.000 1.143 293 F CA 0.081 58.093 58.000 0.020 0.000 1.389 293 F CB -0.752 38.245 39.000 -0.005 0.000 1.060 293 F HN 0.018 nan 8.300 nan 0.000 0.535 294 A N 0.787 123.672 122.820 0.107 0.000 2.505 294 A HA 0.433 4.753 4.320 0.000 0.000 0.271 294 A C 1.462 179.072 177.584 0.044 0.000 1.112 294 A CA 0.812 52.889 52.037 0.067 0.000 0.781 294 A CB -0.921 18.101 19.000 0.036 0.000 1.059 294 A HN 0.834 nan 8.150 nan 0.000 0.508 295 G N 2.193 111.013 108.800 0.034 0.000 2.527 295 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 295 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 295 G C 0.863 175.776 174.900 0.022 0.000 1.177 295 G CA 0.720 45.830 45.100 0.017 0.000 0.695 295 G HN 2.117 nan 8.290 nan 0.000 0.517 296 T N 0.300 114.885 114.554 0.053 0.000 2.946 296 T HA 0.394 4.744 4.350 0.000 0.000 0.311 296 T C 0.302 175.024 174.700 0.037 0.000 1.063 296 T CA 0.724 62.865 62.100 0.068 0.000 1.139 296 T CB 1.048 69.988 68.868 0.121 0.000 0.994 296 T HN 0.136 nan 8.240 nan 0.000 0.547 297 D N 1.980 122.391 120.400 0.018 0.000 2.494 297 D HA 0.241 4.881 4.640 0.000 0.000 0.249 297 D C 1.561 177.788 176.300 -0.121 0.000 1.223 297 D CA 0.126 54.059 54.000 -0.113 0.000 0.865 297 D CB -0.570 40.189 40.800 -0.069 0.000 0.974 297 D HN 0.797 nan 8.370 nan 0.000 0.491 298 A N -0.511 122.297 122.820 -0.021 0.000 2.255 298 A HA -0.040 4.280 4.320 0.000 0.000 0.206 298 A C 1.500 178.975 177.584 -0.182 0.000 1.193 298 A CA -0.183 51.827 52.037 -0.044 0.000 0.794 298 A CB -0.767 18.232 19.000 -0.001 0.000 0.794 298 A HN 0.451 nan 8.150 nan 0.000 0.481 299 C N -1.213 117.943 119.300 -0.241 0.000 4.056 299 C HA -0.117 4.343 4.460 0.000 0.000 0.298 299 C C 0.533 175.373 174.990 -0.249 0.000 1.456 299 C CA 0.484 59.355 59.018 -0.246 0.000 2.037 299 C CB -3.203 24.424 27.740 -0.189 0.000 1.295 299 C HN 0.427 nan 8.230 nan 0.000 0.733 300 V N 0.899 120.627 119.914 -0.311 0.000 2.409 300 V HA 0.767 4.887 4.120 0.000 0.000 0.291 300 V C 0.419 176.378 176.094 -0.224 0.000 1.020 300 V CA 0.440 62.496 62.300 -0.405 0.000 0.848 300 V CB 2.216 33.490 31.823 -0.916 0.000 0.990 300 V HN 0.603 nan 8.190 nan 0.000 0.430 301 T N 3.342 117.786 114.554 -0.185 0.000 2.883 301 T HA 0.712 5.062 4.350 0.000 0.000 0.296 301 T C -3.220 171.430 174.700 -0.083 0.000 1.117 301 T CA -2.245 59.797 62.100 -0.096 0.000 1.006 301 T CB 2.746 71.550 68.868 -0.106 0.000 1.191 301 T HN 0.425 nan 8.240 nan 0.000 0.508 302 P HA 0.422 nan 4.420 nan 0.000 0.290 302 P C -0.447 176.826 177.300 -0.046 0.000 1.276 302 P CA -0.508 62.583 63.100 -0.016 0.000 0.808 302 P CB 1.206 32.924 31.700 0.031 0.000 0.966 303 V N 4.696 124.583 119.914 -0.045 0.000 2.637 303 V HA 0.121 4.241 4.120 0.000 0.000 0.296 303 V C 0.794 176.852 176.094 -0.060 0.000 1.046 303 V CA 0.128 62.389 62.300 -0.066 0.000 1.066 303 V CB 0.072 31.879 31.823 -0.026 0.000 0.968 303 V HN 0.371 nan 8.190 nan 0.000 0.483 304 L N 3.978 125.138 121.223 -0.104 0.000 2.362 304 L HA 0.764 5.105 4.340 0.000 0.000 0.271 304 L C 0.386 177.154 176.870 -0.170 0.000 1.002 304 L CA -0.662 54.120 54.840 -0.098 0.000 0.818 304 L CB 1.830 43.844 42.059 -0.075 0.000 1.298 304 L HN 0.720 nan 8.230 nan 0.000 0.420 305 A N 1.329 124.078 122.820 -0.119 0.000 2.313 305 A HA 0.216 4.536 4.320 0.000 0.000 0.261 305 A C 0.506 178.011 177.584 -0.131 0.000 1.090 305 A CA -0.131 51.813 52.037 -0.155 0.000 0.807 305 A CB 0.152 19.134 19.000 -0.030 0.000 1.055 305 A HN 0.881 nan 8.150 nan 0.000 0.492 306 W N 0.533 121.840 121.300 0.012 0.000 2.301 306 W HA -0.305 4.355 4.660 0.000 0.000 0.325 306 W C 2.754 179.278 176.519 0.008 0.000 1.250 306 W CA 2.392 59.742 57.345 0.008 0.000 1.261 306 W CB -0.616 28.848 29.460 0.007 0.000 1.157 306 W HN 0.805 nan 8.180 nan 0.000 0.473 307 S N -0.153 115.694 115.700 0.244 0.000 2.382 307 S HA -0.215 4.255 4.470 0.000 0.000 0.228 307 S C 1.424 176.076 174.600 0.087 0.000 1.027 307 S CA 1.516 59.800 58.200 0.140 0.000 0.991 307 S CB -0.754 62.510 63.200 0.107 0.000 0.823 307 S HN 0.411 nan 8.310 nan 0.000 0.469 308 E N 1.700 121.935 120.200 0.058 0.000 2.153 308 E HA -0.048 4.302 4.350 0.000 0.000 0.194 308 E C 2.337 178.952 176.600 0.024 0.000 0.988 308 E CA 0.961 57.377 56.400 0.026 0.000 0.811 308 E CB -0.346 29.353 29.700 -0.002 0.000 0.746 308 E HN 0.695 nan 8.360 nan 0.000 0.466 309 A N 1.354 124.190 122.820 0.027 0.000 1.897 309 A HA -0.016 4.304 4.320 0.000 0.000 0.215 309 A C 2.405 180.022 177.584 0.055 0.000 1.181 309 A CA 1.301 53.356 52.037 0.030 0.000 0.620 309 A CB -0.557 18.458 19.000 0.024 0.000 0.821 309 A HN 0.282 nan 8.150 nan 0.000 0.443 310 A N 0.097 122.965 122.820 0.079 0.000 1.958 310 A HA -0.266 4.054 4.320 0.000 0.000 0.221 310 A C 1.830 179.439 177.584 0.041 0.000 1.178 310 A CA 2.213 54.290 52.037 0.067 0.000 0.642 310 A CB -0.681 18.363 19.000 0.073 0.000 0.816 310 A HN 0.601 nan 8.150 nan 0.000 0.453 311 N N -0.827 117.895 118.700 0.037 0.000 2.280 311 N HA 0.019 4.759 4.740 0.000 0.000 0.192 311 N C 0.157 175.681 175.510 0.024 0.000 1.109 311 N CA -0.112 52.953 53.050 0.026 0.000 0.855 311 N CB -0.318 38.184 38.487 0.024 0.000 0.974 311 N HN 0.520 nan 8.380 nan 0.000 0.482 312 N N 0.643 119.360 118.700 0.030 0.000 2.411 312 N HA -0.072 4.668 4.740 0.000 0.000 0.265 312 N C 0.337 175.870 175.510 0.038 0.000 1.266 312 N CA 0.311 53.383 53.050 0.037 0.000 0.889 312 N CB 0.544 39.059 38.487 0.047 0.000 1.069 312 N HN 0.070 nan 8.380 nan 0.000 0.476 313 D N 1.377 121.804 120.400 0.045 0.000 2.205 313 D HA -0.269 4.371 4.640 0.000 0.000 0.190 313 D C 1.340 177.667 176.300 0.045 0.000 1.002 313 D CA 1.997 56.023 54.000 0.042 0.000 0.848 313 D CB -0.326 40.505 40.800 0.052 0.000 0.975 313 D HN 0.791 nan 8.370 nan 0.000 0.449 314 H N -0.514 118.556 119.070 0.000 0.000 2.319 314 H HA -0.082 4.474 4.556 0.000 0.000 0.299 314 H C 1.820 177.147 175.328 -0.001 0.000 1.092 314 H CA 1.153 57.200 56.048 -0.002 0.000 1.302 314 H CB -0.357 29.402 29.762 -0.006 0.000 1.373 314 H HN 0.029 nan 8.280 nan 0.000 0.497 315 L N 0.721 121.930 121.223 -0.024 0.000 2.353 315 L HA -0.080 4.260 4.340 0.000 0.000 0.220 315 L C 2.037 178.858 176.870 -0.080 0.000 1.133 315 L CA 1.479 56.284 54.840 -0.057 0.000 0.798 315 L CB -0.437 41.644 42.059 0.037 0.000 0.922 315 L HN 0.284 nan 8.230 nan 0.000 0.445 316 K N -1.439 118.922 120.400 -0.064 0.000 2.044 316 K HA 0.046 4.366 4.320 0.000 0.000 0.204 316 K C 2.110 178.664 176.600 -0.078 0.000 1.045 316 K CA 0.964 57.221 56.287 -0.049 0.000 0.951 316 K CB -0.189 32.297 32.500 -0.022 0.000 0.738 316 K HN 0.263 nan 8.250 nan 0.000 0.443 317 A N 2.209 124.967 122.820 -0.103 0.000 1.873 317 A HA -0.220 4.100 4.320 0.000 0.000 0.218 317 A C 2.083 179.589 177.584 -0.130 0.000 1.193 317 A CA 1.581 53.555 52.037 -0.106 0.000 0.629 317 A CB -0.537 18.399 19.000 -0.107 0.000 0.826 317 A HN 0.238 nan 8.150 nan 0.000 0.447 318 R N -0.860 119.510 120.500 -0.217 0.000 2.148 318 R HA 0.018 4.358 4.340 0.000 0.000 0.227 318 R C 0.135 176.374 176.300 -0.101 0.000 1.103 318 R CA 0.872 56.867 56.100 -0.175 0.000 0.983 318 R CB -0.302 29.853 30.300 -0.242 0.000 0.874 318 R HN 0.462 nan 8.270 nan 0.000 0.451 319 S N -0.728 114.917 115.700 -0.092 0.000 3.990 319 S HA -0.105 4.365 4.470 0.000 0.000 0.346 319 S C 0.703 175.279 174.600 -0.040 0.000 1.030 319 S CA 0.700 58.868 58.200 -0.052 0.000 1.011 319 S CB -1.391 61.786 63.200 -0.039 0.000 0.863 319 S HN 0.428 nan 8.310 nan 0.000 0.485 320 T N 0.633 115.162 114.554 -0.042 0.000 2.735 320 T HA 0.064 4.414 4.350 0.000 0.000 0.256 320 T C 1.215 175.917 174.700 0.003 0.000 1.042 320 T CA 1.404 63.494 62.100 -0.017 0.000 1.147 320 T CB -0.016 68.848 68.868 -0.006 0.000 0.865 320 T HN 0.839 nan 8.240 nan 0.000 0.421 321 V N 2.570 122.491 119.914 0.012 0.000 2.333 321 V HA 0.678 4.798 4.120 0.000 0.000 0.274 321 V C -0.205 175.897 176.094 0.013 0.000 1.028 321 V CA -1.408 60.908 62.300 0.027 0.000 0.851 321 V CB -0.216 31.639 31.823 0.053 0.000 1.000 321 V HN 0.478 nan 8.190 nan 0.000 0.456 322 I N 2.068 122.643 120.570 0.008 0.000 2.982 322 I HA 0.848 5.019 4.170 0.000 0.000 0.312 322 I C -0.116 176.003 176.117 0.003 0.000 1.041 322 I CA -0.558 60.742 61.300 0.000 0.000 1.053 322 I CB 2.634 40.630 38.000 -0.006 0.000 1.248 322 I HN 0.473 nan 8.210 nan 0.000 0.471 323 T N 3.205 117.755 114.554 -0.006 0.000 2.821 323 T HA 0.704 5.054 4.350 0.000 0.000 0.307 323 T C 0.203 174.888 174.700 -0.025 0.000 1.034 323 T CA -0.444 61.653 62.100 -0.006 0.000 0.953 323 T CB 1.171 70.035 68.868 -0.007 0.000 0.968 323 T HN 0.834 nan 8.240 nan 0.000 0.462 324 A N 2.141 124.955 122.820 -0.010 0.000 3.778 324 A HA 0.506 4.826 4.320 0.000 0.000 0.156 324 A C 0.001 177.545 177.584 -0.067 0.000 1.681 324 A CA -0.529 51.471 52.037 -0.063 0.000 1.240 324 A CB -0.454 18.583 19.000 0.062 0.000 1.750 324 A HN 0.842 nan 8.150 nan 0.000 0.675 325 H N 0.182 119.248 119.070 -0.007 0.000 4.417 325 H HA 0.413 4.969 4.556 0.000 0.000 0.193 325 H C 1.019 176.343 175.328 -0.007 0.000 1.400 325 H CA 0.865 56.910 56.048 -0.006 0.000 1.460 325 H CB -0.908 28.851 29.762 -0.005 0.000 1.732 325 H HN 1.178 nan 8.280 nan 0.000 0.807 326 G N -0.514 108.330 108.800 0.074 0.000 2.938 326 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 326 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 326 G C -0.333 174.586 174.900 0.031 0.000 1.707 326 G CA -0.323 44.806 45.100 0.048 0.000 1.299 326 G HN 0.431 nan 8.290 nan 0.000 0.515 327 V N 4.096 124.027 119.914 0.029 0.000 2.834 327 V HA 0.488 4.608 4.120 0.000 0.000 0.301 327 V C 1.065 177.168 176.094 0.015 0.000 1.066 327 V CA 0.174 62.483 62.300 0.015 0.000 1.052 327 V CB 1.384 33.208 31.823 0.001 0.000 1.021 327 V HN 0.893 nan 8.190 nan 0.000 0.480 328 Q N 3.797 123.603 119.800 0.010 0.000 2.364 328 Q HA 0.387 4.727 4.340 0.000 0.000 0.267 328 Q C -0.477 175.526 176.000 0.004 0.000 0.999 328 Q CA -0.293 55.517 55.803 0.012 0.000 0.886 328 Q CB 0.644 29.395 28.738 0.021 0.000 1.243 328 Q HN 0.834 nan 8.270 nan 0.000 0.415 329 Q N 0.169 119.974 119.800 0.008 0.000 2.707 329 Q HA 0.656 4.996 4.340 0.000 0.000 0.307 329 Q C -1.752 174.252 176.000 0.007 0.000 0.934 329 Q CA -1.030 54.772 55.803 -0.003 0.000 0.753 329 Q CB 1.304 30.037 28.738 -0.009 0.000 1.478 329 Q HN 0.683 nan 8.270 nan 0.000 0.458 330 A N 0.816 123.634 122.820 -0.003 0.000 2.302 330 A HA 0.663 4.983 4.320 0.000 0.000 0.295 330 A C 0.309 177.890 177.584 -0.006 0.000 1.235 330 A CA 0.182 52.222 52.037 0.006 0.000 0.876 330 A CB 0.024 19.028 19.000 0.008 0.000 1.133 330 A HN 0.808 nan 8.150 nan 0.000 0.533 331 A N 4.576 127.396 122.820 -0.001 0.000 2.521 331 A HA 0.479 4.799 4.320 0.000 0.000 0.237 331 A C -2.062 175.516 177.584 -0.010 0.000 1.087 331 A CA -0.551 51.484 52.037 -0.003 0.000 0.777 331 A CB -0.729 18.268 19.000 -0.004 0.000 1.035 331 A HN 0.644 nan 8.150 nan 0.000 0.510 332 P HA 0.475 nan 4.420 nan 0.000 0.272 332 P C -0.574 176.719 177.300 -0.011 0.000 1.230 332 P CA 0.480 63.576 63.100 -0.006 0.000 0.788 332 P CB 0.900 32.611 31.700 0.018 0.000 0.949 333 A N 1.467 124.277 122.820 -0.017 0.000 2.604 333 A HA 0.707 5.027 4.320 0.000 0.000 0.295 333 A C -2.774 174.773 177.584 -0.061 0.000 1.067 333 A CA -1.020 50.987 52.037 -0.050 0.000 0.683 333 A CB 0.621 19.598 19.000 -0.038 0.000 1.281 333 A HN 0.431 nan 8.150 nan 0.000 0.407 334 P HA 0.450 nan 4.420 nan 0.000 0.282 334 P C -0.922 176.128 177.300 -0.417 0.000 1.259 334 P CA -0.546 62.394 63.100 -0.266 0.000 0.826 334 P CB 0.725 32.239 31.700 -0.311 0.000 1.064 335 R N 1.318 121.650 120.500 -0.279 0.000 2.489 335 R HA 0.294 4.634 4.340 0.000 0.000 0.287 335 R C -0.151 175.964 176.300 -0.307 0.000 1.053 335 R CA 0.227 56.211 56.100 -0.194 0.000 1.036 335 R CB -0.101 30.146 30.300 -0.087 0.000 0.966 335 R HN 0.396 nan 8.270 nan 0.000 0.432 336 F N -0.390 119.564 119.950 0.006 0.000 2.497 336 F HA 0.138 4.665 4.527 0.000 0.000 0.331 336 F C 1.742 177.546 175.800 0.006 0.000 1.060 336 F CA -0.344 57.660 58.000 0.007 0.000 0.989 336 F CB 1.612 40.616 39.000 0.007 0.000 1.245 336 F HN 0.547 nan 8.300 nan 0.000 0.486 337 S N 0.735 116.581 115.700 0.242 0.000 2.355 337 S HA 0.032 4.502 4.470 0.000 0.000 0.216 337 S C 1.863 176.519 174.600 0.095 0.000 1.037 337 S CA 0.485 58.761 58.200 0.127 0.000 0.955 337 S CB -0.194 63.065 63.200 0.098 0.000 0.877 337 S HN 0.693 nan 8.310 nan 0.000 0.488 338 R N 1.552 122.103 120.500 0.084 0.000 2.146 338 R HA 0.077 4.417 4.340 0.000 0.000 0.206 338 R C 0.508 176.821 176.300 0.022 0.000 1.049 338 R CA 1.438 57.563 56.100 0.041 0.000 1.029 338 R CB 0.048 30.363 30.300 0.024 0.000 0.949 338 R HN 0.565 nan 8.270 nan 0.000 0.471 339 T N 0.402 114.956 114.554 0.000 0.000 3.377 339 T HA 0.400 4.750 4.350 0.000 0.000 0.270 339 T C -2.396 172.289 174.700 -0.024 0.000 1.586 339 T CA -1.912 60.159 62.100 -0.049 0.000 1.487 339 T CB 1.077 69.863 68.868 -0.136 0.000 0.994 339 T HN 0.052 nan 8.240 nan 0.000 0.689 340 P HA 0.359 nan 4.420 nan 0.000 0.280 340 P C -0.169 177.201 177.300 0.117 0.000 1.278 340 P CA -0.374 62.830 63.100 0.172 0.000 0.787 340 P CB 0.514 32.292 31.700 0.130 0.000 1.163 341 A N 0.264 123.172 122.820 0.146 0.000 2.320 341 A HA 0.549 4.869 4.320 0.000 0.000 0.287 341 A C 0.994 178.614 177.584 0.061 0.000 1.181 341 A CA -0.055 52.040 52.037 0.097 0.000 0.831 341 A CB -0.461 18.603 19.000 0.107 0.000 1.102 341 A HN 0.610 nan 8.150 nan 0.000 0.513 342 G N 2.015 110.841 108.800 0.044 0.000 2.527 342 G HA2 0.434 4.394 3.960 0.000 0.000 0.279 342 G HA3 0.434 4.394 3.960 0.000 0.000 0.279 342 G C -1.979 172.944 174.900 0.037 0.000 1.374 342 G CA -0.696 44.426 45.100 0.035 0.000 1.053 342 G HN 0.669 nan 8.290 nan 0.000 0.539 343 P HA 0.213 nan 4.420 nan 0.000 0.275 343 P C 0.059 177.401 177.300 0.070 0.000 1.227 343 P CA -0.352 62.770 63.100 0.037 0.000 0.781 343 P CB 1.053 32.765 31.700 0.021 0.000 0.906 344 V N 3.894 123.858 119.914 0.083 0.000 2.814 344 V HA -0.013 4.107 4.120 0.000 0.000 0.307 344 V C 1.345 177.600 176.094 0.269 0.000 1.089 344 V CA 0.480 62.859 62.300 0.132 0.000 1.212 344 V CB -0.544 31.356 31.823 0.129 0.000 0.912 344 V HN 0.584 nan 8.190 nan 0.000 0.497 345 R N 5.170 125.742 120.500 0.121 0.000 2.720 345 R HA 0.518 4.858 4.340 0.000 0.000 0.272 345 R C -2.516 173.590 176.300 -0.323 0.000 0.991 345 R CA -1.949 54.129 56.100 -0.037 0.000 1.010 345 R CB 2.138 32.419 30.300 -0.032 0.000 1.141 345 R HN 0.530 nan 8.270 nan 0.000 0.494 346 P HA 0.303 nan 4.420 nan 0.000 0.281 346 P C -2.729 174.432 177.300 -0.231 0.000 1.264 346 P CA -1.920 60.842 63.100 -0.563 0.000 0.824 346 P CB 0.648 31.914 31.700 -0.723 0.000 1.092 347 P HA 0.190 nan 4.420 nan 0.000 0.269 347 P C -2.293 174.967 177.300 -0.068 0.000 1.209 347 P CA -1.134 61.931 63.100 -0.058 0.000 0.776 347 P CB -1.276 30.415 31.700 -0.015 0.000 0.876 348 P HA -0.030 nan 4.420 nan 0.000 0.257 348 P C 0.497 177.761 177.300 -0.060 0.000 1.227 348 P CA 0.659 63.721 63.100 -0.063 0.000 0.981 348 P CB -0.294 31.362 31.700 -0.073 0.000 1.044 349 A N 3.505 126.293 122.820 -0.053 0.000 2.019 349 A HA 0.150 4.470 4.320 0.000 0.000 0.219 349 A C 1.119 178.679 177.584 -0.041 0.000 1.164 349 A CA 1.608 53.620 52.037 -0.042 0.000 0.644 349 A CB -0.324 18.655 19.000 -0.035 0.000 0.805 349 A HN 0.507 nan 8.150 nan 0.000 0.449 350 A N -1.541 121.252 122.820 -0.045 0.000 2.435 350 A HA 0.709 5.029 4.320 0.000 0.000 0.304 350 A C -0.082 177.470 177.584 -0.053 0.000 1.064 350 A CA -0.035 51.975 52.037 -0.043 0.000 0.727 350 A CB 0.926 19.904 19.000 -0.035 0.000 1.284 350 A HN 1.252 nan 8.150 nan 0.000 0.415 351 A N 1.354 124.142 122.820 -0.054 0.000 2.409 351 A HA 0.579 4.899 4.320 0.000 0.000 0.267 351 A C 0.750 178.297 177.584 -0.060 0.000 1.127 351 A CA 0.494 52.493 52.037 -0.063 0.000 0.795 351 A CB -0.339 18.625 19.000 -0.060 0.000 1.061 351 A HN 1.783 nan 8.150 nan 0.000 0.502 352 T N 2.606 117.117 114.554 -0.071 0.000 2.869 352 T HA 0.418 4.768 4.350 0.000 0.000 0.295 352 T C -1.599 173.054 174.700 -0.078 0.000 0.987 352 T CA -1.276 60.780 62.100 -0.074 0.000 1.109 352 T CB 0.675 69.490 68.868 -0.089 0.000 0.932 352 T HN 0.387 nan 8.240 nan 0.000 0.518 353 P HA -0.093 nan 4.420 nan 0.000 0.219 353 P C 0.931 178.185 177.300 -0.077 0.000 0.910 353 P CA 1.129 64.191 63.100 -0.062 0.000 1.033 353 P CB 0.089 31.758 31.700 -0.053 0.000 0.630 354 I N -5.861 114.658 120.570 -0.084 0.000 5.084 354 I HA -0.015 4.155 4.170 0.000 0.000 0.375 354 I C 0.079 176.139 176.117 -0.095 0.000 0.777 354 I CA 0.544 61.784 61.300 -0.100 0.000 1.615 354 I CB -0.531 37.426 38.000 -0.071 0.000 2.957 354 I HN -0.228 nan 8.210 nan 0.000 0.926 355 D N 1.933 122.292 120.400 -0.069 0.000 2.347 355 D HA 0.010 4.650 4.640 0.000 0.000 0.215 355 D C 0.657 176.919 176.300 -0.063 0.000 0.976 355 D CA 0.759 54.727 54.000 -0.054 0.000 0.884 355 D CB 0.125 40.903 40.800 -0.036 0.000 0.915 355 D HN 0.432 nan 8.370 nan 0.000 0.526 356 E N 0.534 120.682 120.200 -0.087 0.000 2.303 356 E HA 0.071 4.421 4.350 0.000 0.000 0.211 356 E C 1.416 177.925 176.600 -0.152 0.000 1.223 356 E CA -0.132 56.212 56.400 -0.094 0.000 1.344 356 E CB -0.207 29.439 29.700 -0.091 0.000 1.299 356 E HN 0.422 nan 8.360 nan 0.000 0.441 357 I N 0.953 121.434 120.570 -0.148 0.000 2.069 357 I HA -0.347 3.823 4.170 0.000 0.000 0.237 357 I C 0.912 176.918 176.117 -0.185 0.000 1.053 357 I CA 1.136 62.307 61.300 -0.216 0.000 1.311 357 I CB -0.555 37.399 38.000 -0.078 0.000 1.030 357 I HN 0.224 nan 8.210 nan 0.000 0.398 358 N N -0.719 117.979 118.700 -0.004 0.000 2.721 358 N HA -0.210 4.530 4.740 0.000 0.000 0.249 358 N C -1.156 174.566 175.510 0.352 0.000 1.072 358 N CA 0.584 53.700 53.050 0.110 0.000 0.710 358 N CB -0.462 38.071 38.487 0.076 0.000 0.993 358 N HN 0.371 nan 8.380 nan 0.000 0.547 359 W N 0.000 121.302 121.300 0.003 0.000 2.388 359 W HA 0.000 4.660 4.660 0.000 0.000 0.303 359 W CA 0.000 57.348 57.345 0.005 0.000 1.226 359 W CB 0.000 29.464 29.460 0.007 0.000 1.126 359 W HN 0.000 nan 8.180 nan 0.000 0.535