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 3n0s_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXNDIVAST QLPNTIKTIT NDLRKLGLKK GXTVIVHSSL SSIGWISGGA DATA SEQUENCE VAVVEALXEV ITEEGTIIXP TQSSDLSDPK HWSRPPVPEE WWQIIRDNVP DATA SEQUENCE AFEPHITPTR AXGKVVECFR TYPNVVRSNH PLGSFAAWGR HAEEITVNQS DATA SEQUENCE LSXSLGEESP LRKIYDLDGY ILLIGVGYDS NTSVALSEVR SGACELIKVG DATA SEQUENCE APIIENGERV WKEFVDXDYD SDKFVEIGVE FEQKGTVTXG KIGNAKCRLX DATA SEQUENCE KQRDIVDFGT EWFRK 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.522 175.510 0.021 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 D N 1.007 121.419 120.400 0.021 0.000 2.183 3 D HA 0.106 4.745 4.640 -0.001 0.000 0.203 3 D C 1.750 178.075 176.300 0.040 0.000 0.969 3 D CA 0.704 54.719 54.000 0.024 0.000 0.842 3 D CB 0.185 40.999 40.800 0.024 0.000 0.957 3 D HN 0.331 nan 8.370 nan 0.000 0.484 4 I N 0.566 121.175 120.570 0.064 0.000 2.226 4 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 4 I C 2.387 178.577 176.117 0.121 0.000 1.100 4 I CA 0.639 62.002 61.300 0.104 0.000 1.374 4 I CB -0.021 38.069 38.000 0.150 0.000 1.057 4 I HN -0.127 nan 8.210 nan 0.000 0.413 5 V N 0.758 120.717 119.914 0.073 0.000 2.358 5 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 5 V C 2.577 178.666 176.094 -0.008 0.000 1.047 5 V CA 1.954 64.247 62.300 -0.011 0.000 1.035 5 V CB -0.927 30.803 31.823 -0.156 0.000 0.658 5 V HN 0.501 nan 8.190 nan 0.000 0.452 6 A N 0.399 123.217 122.820 -0.004 0.000 2.066 6 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 6 A C 2.267 179.858 177.584 0.010 0.000 1.157 6 A CA 1.566 53.600 52.037 -0.006 0.000 0.670 6 A CB -0.433 18.563 19.000 -0.006 0.000 0.804 6 A HN 0.671 nan 8.150 nan 0.000 0.453 7 S N -1.171 114.545 115.700 0.027 0.000 2.605 7 S HA 0.153 4.623 4.470 -0.001 0.000 0.217 7 S C 0.274 174.901 174.600 0.045 0.000 0.958 7 S CA 0.166 58.385 58.200 0.032 0.000 0.919 7 S CB -0.349 62.872 63.200 0.035 0.000 0.780 7 S HN 0.240 nan 8.310 nan 0.000 0.507 8 T N 2.563 117.150 114.554 0.055 0.000 2.779 8 T HA 0.376 4.725 4.350 -0.001 0.000 0.280 8 T C 0.461 175.190 174.700 0.049 0.000 0.987 8 T CA -0.658 61.487 62.100 0.075 0.000 0.966 8 T CB 1.770 70.725 68.868 0.144 0.000 0.933 8 T HN 0.056 nan 8.240 nan 0.000 0.442 9 Q N 1.788 121.614 119.800 0.043 0.000 2.061 9 Q HA 0.276 4.616 4.340 -0.001 0.000 0.195 9 Q C 0.338 176.360 176.000 0.035 0.000 0.967 9 Q CA 0.929 56.749 55.803 0.029 0.000 0.829 9 Q CB 0.269 29.020 28.738 0.022 0.000 0.900 9 Q HN 0.564 nan 8.270 nan 0.000 0.450 10 L N 0.959 122.214 121.223 0.053 0.000 2.354 10 L HA 0.413 4.753 4.340 -0.001 0.000 0.264 10 L C -2.352 174.588 176.870 0.116 0.000 1.008 10 L CA -2.193 52.687 54.840 0.066 0.000 0.819 10 L CB 1.975 44.062 42.059 0.048 0.000 1.339 10 L HN -0.084 nan 8.230 nan 0.000 0.420 11 P HA 0.082 nan 4.420 nan 0.000 0.271 11 P C -1.088 176.295 177.300 0.139 0.000 1.220 11 P CA -0.271 62.991 63.100 0.270 0.000 0.768 11 P CB 0.226 32.143 31.700 0.361 0.000 0.848 12 N N 1.835 120.588 118.700 0.090 0.000 2.492 12 N HA 0.130 4.869 4.740 -0.001 0.000 0.262 12 N C 0.463 175.942 175.510 -0.051 0.000 1.202 12 N CA 0.593 53.640 53.050 -0.005 0.000 0.926 12 N CB 0.491 38.950 38.487 -0.048 0.000 1.078 12 N HN 0.470 nan 8.380 nan 0.000 0.454 13 T N -2.242 112.288 114.554 -0.041 0.000 2.888 13 T HA 0.445 4.794 4.350 -0.001 0.000 0.288 13 T C 1.674 176.337 174.700 -0.060 0.000 1.063 13 T CA -0.826 61.244 62.100 -0.051 0.000 1.010 13 T CB 0.805 69.665 68.868 -0.013 0.000 1.214 13 T HN 0.265 nan 8.240 nan 0.000 0.533 14 I N 0.361 120.896 120.570 -0.058 0.000 2.194 14 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 14 I C 2.956 179.047 176.117 -0.043 0.000 1.093 14 I CA 1.543 62.809 61.300 -0.056 0.000 1.355 14 I CB -0.364 37.609 38.000 -0.045 0.000 1.046 14 I HN 0.549 nan 8.210 nan 0.000 0.413 15 K N -0.023 120.360 120.400 -0.029 0.000 2.062 15 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 15 K C 2.217 178.804 176.600 -0.022 0.000 1.051 15 K CA 1.629 57.904 56.287 -0.021 0.000 0.941 15 K CB -1.017 31.477 32.500 -0.011 0.000 0.719 15 K HN 0.733 nan 8.250 nan 0.000 0.440 16 T N -0.858 113.684 114.554 -0.021 0.000 2.951 16 T HA 0.016 4.365 4.350 -0.001 0.000 0.268 16 T C 1.900 176.582 174.700 -0.030 0.000 1.073 16 T CA 1.245 63.334 62.100 -0.018 0.000 1.134 16 T CB -0.398 68.465 68.868 -0.008 0.000 0.884 16 T HN 0.295 nan 8.240 nan 0.000 0.479 17 I N 1.408 121.952 120.570 -0.043 0.000 2.286 17 I HA -0.087 4.083 4.170 -0.001 0.000 0.245 17 I C 2.963 179.048 176.117 -0.053 0.000 1.104 17 I CA 1.168 62.435 61.300 -0.054 0.000 1.397 17 I CB -0.767 37.189 38.000 -0.072 0.000 1.072 17 I HN 0.223 nan 8.210 nan 0.000 0.417 18 T N 0.972 115.496 114.554 -0.051 0.000 2.665 18 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 18 T C 1.746 176.422 174.700 -0.039 0.000 1.035 18 T CA 1.778 63.850 62.100 -0.047 0.000 1.151 18 T CB -0.318 68.526 68.868 -0.039 0.000 0.862 18 T HN 0.277 nan 8.240 nan 0.000 0.438 19 N N 1.110 119.791 118.700 -0.031 0.000 2.142 19 N HA -0.070 4.670 4.740 -0.001 0.000 0.186 19 N C 1.622 177.115 175.510 -0.028 0.000 1.023 19 N CA 0.948 53.982 53.050 -0.026 0.000 0.852 19 N CB -0.466 38.010 38.487 -0.019 0.000 0.998 19 N HN 0.364 nan 8.380 nan 0.000 0.424 20 D N 0.730 121.112 120.400 -0.031 0.000 2.144 20 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 20 D C 2.140 178.417 176.300 -0.039 0.000 0.984 20 D CA 0.437 54.418 54.000 -0.031 0.000 0.834 20 D CB -0.194 40.588 40.800 -0.031 0.000 0.955 20 D HN 0.231 nan 8.370 nan 0.000 0.465 21 L N 0.483 121.678 121.223 -0.047 0.000 2.017 21 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 21 L C 2.637 179.474 176.870 -0.055 0.000 1.073 21 L CA 1.171 55.978 54.840 -0.056 0.000 0.745 21 L CB -0.240 41.780 42.059 -0.065 0.000 0.894 21 L HN -0.049 nan 8.230 nan 0.000 0.432 22 R N -0.045 120.426 120.500 -0.048 0.000 2.096 22 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 22 R C 2.303 178.577 176.300 -0.042 0.000 1.127 22 R CA 1.184 57.257 56.100 -0.046 0.000 0.968 22 R CB -0.237 30.042 30.300 -0.036 0.000 0.861 22 R HN 0.237 nan 8.270 nan 0.000 0.440 23 K N 0.683 121.062 120.400 -0.035 0.000 2.063 23 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 23 K C 1.972 178.553 176.600 -0.032 0.000 1.048 23 K CA 0.996 57.266 56.287 -0.029 0.000 0.928 23 K CB -0.187 32.299 32.500 -0.024 0.000 0.713 23 K HN -0.020 nan 8.250 nan 0.000 0.442 24 L N -0.737 120.463 121.223 -0.037 0.000 2.083 24 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 24 L C 1.133 177.973 176.870 -0.049 0.000 1.083 24 L CA 2.353 57.170 54.840 -0.038 0.000 0.752 24 L CB -0.076 41.959 42.059 -0.041 0.000 0.899 24 L HN 0.459 nan 8.230 nan 0.000 0.433 25 G N -1.964 106.796 108.800 -0.067 0.000 2.200 25 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.145 25 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.145 25 G C -0.222 174.589 174.900 -0.149 0.000 1.021 25 G CA -0.064 44.981 45.100 -0.092 0.000 0.720 25 G HN 0.188 nan 8.290 nan 0.000 0.494 26 L N 1.415 122.558 121.223 -0.135 0.000 2.455 26 L HA 0.580 4.919 4.340 -0.001 0.000 0.272 26 L C 0.522 177.318 176.870 -0.123 0.000 1.174 26 L CA 0.789 55.535 54.840 -0.156 0.000 0.869 26 L CB 0.578 42.570 42.059 -0.113 0.000 1.130 26 L HN 0.189 nan 8.230 nan 0.000 0.474 27 K N 3.469 123.788 120.400 -0.136 0.000 2.435 27 K HA 0.317 4.636 4.320 -0.001 0.000 0.251 27 K C -0.835 175.738 176.600 -0.045 0.000 0.954 27 K CA -1.212 55.026 56.287 -0.083 0.000 0.820 27 K CB 2.004 34.451 32.500 -0.088 0.000 1.292 27 K HN 0.398 nan 8.250 nan 0.000 0.436 28 K N 1.046 121.434 120.400 -0.019 0.000 2.530 28 K HA 0.018 4.338 4.320 -0.001 0.000 0.280 28 K C 0.244 176.850 176.600 0.011 0.000 1.004 28 K CA 1.516 57.806 56.287 0.006 0.000 1.071 28 K CB -0.068 32.436 32.500 0.007 0.000 0.876 28 K HN 0.779 nan 8.250 nan 0.000 0.487 32 V N 4.805 124.794 119.914 0.124 0.000 2.668 32 V HA 0.742 4.862 4.120 -0.001 0.000 0.304 32 V C -0.890 175.225 176.094 0.035 0.000 1.071 32 V CA -0.897 61.463 62.300 0.101 0.000 0.894 32 V CB 1.646 33.507 31.823 0.063 0.000 1.008 32 V HN 0.932 nan 8.190 nan 0.000 0.425 33 I N 7.137 127.723 120.570 0.027 0.000 2.342 33 I HA 0.628 4.797 4.170 -0.001 0.000 0.291 33 I C -0.825 175.216 176.117 -0.128 0.000 1.010 33 I CA -0.112 61.164 61.300 -0.041 0.000 1.308 33 I CB 1.329 39.338 38.000 0.015 0.000 1.400 33 I HN 0.488 nan 8.210 nan 0.000 0.488 34 V N 7.397 127.139 119.914 -0.286 0.000 2.555 34 V HA 0.512 4.632 4.120 -0.001 0.000 0.302 34 V C -0.492 175.305 176.094 -0.496 0.000 1.038 34 V CA -0.625 61.500 62.300 -0.291 0.000 0.887 34 V CB 1.584 33.245 31.823 -0.271 0.000 0.991 34 V HN 0.632 nan 8.190 nan 0.000 0.434 35 H N 2.533 121.566 119.070 -0.061 0.000 2.600 35 H HA 0.761 5.317 4.556 -0.001 0.000 0.357 35 H C -0.495 174.793 175.328 -0.065 0.000 1.106 35 H CA -0.421 55.596 56.048 -0.052 0.000 1.193 35 H CB 2.365 32.108 29.762 -0.032 0.000 1.594 35 H HN 0.776 nan 8.280 nan 0.000 0.526 36 S N 1.200 116.923 115.700 0.038 0.000 2.565 36 S HA 0.386 4.855 4.470 -0.001 0.000 0.269 36 S C -0.864 173.732 174.600 -0.007 0.000 1.153 36 S CA -0.983 57.212 58.200 -0.008 0.000 0.835 36 S CB 2.328 65.497 63.200 -0.052 0.000 1.122 36 S HN 0.473 nan 8.310 nan 0.000 0.462 37 S N 1.241 116.932 115.700 -0.016 0.000 2.530 37 S HA 0.439 4.909 4.470 -0.001 0.000 0.322 37 S C 0.555 175.139 174.600 -0.026 0.000 1.085 37 S CA -0.838 57.353 58.200 -0.015 0.000 1.096 37 S CB 0.766 63.961 63.200 -0.009 0.000 0.988 37 S HN 0.851 nan 8.310 nan 0.000 0.466 38 L N 5.968 127.172 121.223 -0.031 0.000 2.046 38 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 38 L C 2.583 179.431 176.870 -0.037 0.000 1.077 38 L CA 2.778 57.591 54.840 -0.045 0.000 0.747 38 L CB -0.990 41.039 42.059 -0.049 0.000 0.896 38 L HN 0.891 nan 8.230 nan 0.000 0.432 39 S N -1.391 114.300 115.700 -0.016 0.000 2.382 39 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 39 S C 2.137 176.740 174.600 0.005 0.000 1.027 39 S CA 1.227 59.428 58.200 0.002 0.000 0.991 39 S CB -1.258 61.951 63.200 0.014 0.000 0.823 39 S HN 0.677 nan 8.310 nan 0.000 0.469 40 S N 2.241 117.939 115.700 -0.003 0.000 2.419 40 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 40 S C 1.795 176.392 174.600 -0.004 0.000 1.019 40 S CA 1.050 59.249 58.200 -0.001 0.000 0.982 40 S CB -0.997 62.199 63.200 -0.008 0.000 0.789 40 S HN 0.616 nan 8.310 nan 0.000 0.490 41 I N 1.792 122.352 120.570 -0.016 0.000 2.493 41 I HA 0.116 4.286 4.170 -0.001 0.000 0.254 41 I C 1.660 177.777 176.117 0.001 0.000 1.160 41 I CA 0.740 62.028 61.300 -0.021 0.000 1.445 41 I CB -1.202 36.769 38.000 -0.049 0.000 1.086 41 I HN 0.681 nan 8.210 nan 0.000 0.433 42 G N -0.109 108.702 108.800 0.019 0.000 2.655 42 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.680 42 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.680 42 G C -0.924 174.027 174.900 0.085 0.000 1.302 42 G CA -0.527 44.614 45.100 0.069 0.000 0.872 42 G HN 0.248 nan 8.290 nan 0.000 0.540 43 W N 0.437 121.733 121.300 -0.006 0.000 2.322 43 W HA 0.568 5.228 4.660 -0.001 0.000 0.328 43 W C 0.470 176.986 176.519 -0.006 0.000 1.395 43 W CA 0.187 57.529 57.345 -0.005 0.000 1.267 43 W CB 0.106 29.564 29.460 -0.004 0.000 1.259 43 W HN 0.466 nan 8.180 nan 0.000 0.560 44 I N 5.939 125.901 120.570 -1.013 0.000 2.433 44 I HA 0.065 4.235 4.170 -0.001 0.000 0.292 44 I C 0.217 175.526 176.117 -1.348 0.000 1.001 44 I CA -0.931 59.870 61.300 -0.831 0.000 1.119 44 I CB 1.759 39.470 38.000 -0.482 0.000 1.289 44 I HN 0.263 nan 8.210 nan 0.000 0.438 45 S N 4.606 119.761 115.700 -0.908 0.000 2.414 45 S HA 0.423 4.893 4.470 -0.001 0.000 0.290 45 S C 0.934 175.348 174.600 -0.311 0.000 1.160 45 S CA 0.685 58.538 58.200 -0.577 0.000 1.069 45 S CB -0.203 62.939 63.200 -0.096 0.000 1.012 45 S HN 1.075 nan 8.310 nan 0.000 0.510 46 G N 3.525 112.165 108.800 -0.268 0.000 2.176 46 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.232 46 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.232 46 G C 1.237 176.034 174.900 -0.171 0.000 0.986 46 G CA 0.292 45.299 45.100 -0.154 0.000 0.643 46 G HN 1.868 nan 8.290 nan 0.000 0.522 47 G N 0.411 109.046 108.800 -0.275 0.000 2.652 47 G HA2 0.044 4.003 3.960 -0.001 0.000 0.318 47 G HA3 0.044 4.003 3.960 -0.001 0.000 0.318 47 G C 1.691 176.504 174.900 -0.146 0.000 1.295 47 G CA 2.606 47.576 45.100 -0.217 0.000 0.999 47 G HN 1.940 nan 8.290 nan 0.000 0.548 48 A N -1.432 121.333 122.820 -0.091 0.000 1.972 48 A HA 0.206 4.525 4.320 -0.001 0.000 0.219 48 A C 2.755 180.306 177.584 -0.053 0.000 1.169 48 A CA 2.947 54.946 52.037 -0.064 0.000 0.635 48 A CB -0.543 18.441 19.000 -0.027 0.000 0.810 48 A HN 1.365 nan 8.150 nan 0.000 0.446 49 V N -0.267 119.625 119.914 -0.036 0.000 2.407 49 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 49 V C 3.032 179.097 176.094 -0.048 0.000 1.055 49 V CA 1.922 64.218 62.300 -0.007 0.000 1.049 49 V CB -1.023 30.811 31.823 0.018 0.000 0.662 49 V HN 0.628 nan 8.190 nan 0.000 0.455 50 A N -0.341 122.429 122.820 -0.083 0.000 1.902 50 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 50 A C 2.360 179.877 177.584 -0.112 0.000 1.181 50 A CA 1.997 53.974 52.037 -0.099 0.000 0.623 50 A CB -0.605 18.317 19.000 -0.129 0.000 0.818 50 A HN 0.351 nan 8.150 nan 0.000 0.443 51 V N -0.373 119.468 119.914 -0.121 0.000 2.295 51 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 51 V C 2.543 178.538 176.094 -0.164 0.000 1.049 51 V CA 1.994 64.215 62.300 -0.133 0.000 1.024 51 V CB -0.882 30.865 31.823 -0.126 0.000 0.648 51 V HN 0.360 nan 8.190 nan 0.000 0.447 52 V N -0.175 119.637 119.914 -0.170 0.000 2.358 52 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 52 V C 2.554 178.450 176.094 -0.330 0.000 1.047 52 V CA 1.776 63.925 62.300 -0.253 0.000 1.035 52 V CB -0.601 31.092 31.823 -0.217 0.000 0.658 52 V HN 0.578 nan 8.190 nan 0.000 0.452 53 E N 0.284 120.342 120.200 -0.237 0.000 2.152 53 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 53 E C 2.336 178.832 176.600 -0.174 0.000 0.983 53 E CA 1.312 57.590 56.400 -0.204 0.000 0.818 53 E CB -0.262 29.387 29.700 -0.084 0.000 0.758 53 E HN 0.586 nan 8.360 nan 0.000 0.467 54 A N 1.527 124.257 122.820 -0.149 0.000 1.898 54 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 54 A C 1.683 179.186 177.584 -0.134 0.000 1.181 54 A CA 0.434 52.400 52.037 -0.119 0.000 0.620 54 A CB -0.573 18.366 19.000 -0.102 0.000 0.819 54 A HN 0.079 nan 8.150 nan 0.000 0.442 58 V N 1.990 121.895 119.914 -0.015 0.000 2.346 58 V HA -0.061 4.058 4.120 -0.001 0.000 0.244 58 V C 2.159 178.266 176.094 0.021 0.000 1.037 58 V CA 1.666 63.960 62.300 -0.010 0.000 1.029 58 V CB -0.359 31.441 31.823 -0.039 0.000 0.663 58 V HN 0.342 nan 8.190 nan 0.000 0.454 59 I N 0.208 120.810 120.570 0.054 0.000 2.406 59 I HA -0.011 4.159 4.170 -0.001 0.000 0.249 59 I C 1.319 177.530 176.117 0.157 0.000 1.122 59 I CA 1.556 62.919 61.300 0.105 0.000 1.431 59 I CB -1.340 36.754 38.000 0.157 0.000 1.087 59 I HN 0.734 nan 8.210 nan 0.000 0.424 60 T N -0.556 114.143 114.554 0.241 0.000 0.541 60 T HA -0.279 4.071 4.350 -0.001 0.000 0.774 60 T C 0.800 175.607 174.700 0.180 0.000 0.992 60 T CA 0.897 63.151 62.100 0.256 0.000 4.077 60 T CB -0.727 68.208 68.868 0.111 0.000 2.303 60 T HN 0.403 nan 8.240 nan 0.000 0.398 61 E N 0.617 120.817 120.200 -0.000 0.000 2.333 61 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 61 E C 2.063 178.516 176.600 -0.244 0.000 1.007 61 E CA 1.500 57.695 56.400 -0.341 0.000 0.845 61 E CB -0.137 29.402 29.700 -0.270 0.000 0.766 61 E HN 0.773 nan 8.360 nan 0.000 0.507 62 E N -0.192 119.943 120.200 -0.108 0.000 2.285 62 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 62 E C 1.025 177.585 176.600 -0.067 0.000 0.997 62 E CA 0.434 56.780 56.400 -0.090 0.000 0.845 62 E CB 0.258 29.934 29.700 -0.039 0.000 0.782 62 E HN 0.167 nan 8.360 nan 0.000 0.491 63 G N -0.099 108.690 108.800 -0.019 0.000 2.583 63 G HA2 0.422 4.382 3.960 -0.001 0.000 0.280 63 G HA3 0.422 4.382 3.960 -0.001 0.000 0.280 63 G C -0.531 174.393 174.900 0.039 0.000 1.376 63 G CA -0.344 44.781 45.100 0.042 0.000 1.043 63 G HN -0.039 nan 8.290 nan 0.000 0.538 64 T N 0.016 114.650 114.554 0.132 0.000 2.952 64 T HA 0.497 4.846 4.350 -0.001 0.000 0.305 64 T C -0.692 174.144 174.700 0.227 0.000 1.064 64 T CA -0.147 62.058 62.100 0.175 0.000 1.008 64 T CB 1.488 70.456 68.868 0.167 0.000 1.078 64 T HN 0.366 nan 8.240 nan 0.000 0.459 65 I N 3.409 124.179 120.570 0.333 0.000 2.433 65 I HA 0.589 4.758 4.170 -0.001 0.000 0.292 65 I C -0.773 175.484 176.117 0.234 0.000 1.001 65 I CA -0.873 60.552 61.300 0.209 0.000 1.119 65 I CB 1.532 39.616 38.000 0.140 0.000 1.289 65 I HN 0.486 nan 8.210 nan 0.000 0.438 69 T N -2.402 112.045 114.554 -0.178 0.000 3.532 69 T HA 0.268 4.617 4.350 -0.001 0.000 0.241 69 T C 0.121 174.808 174.700 -0.022 0.000 1.238 69 T CA -0.604 61.485 62.100 -0.019 0.000 1.405 69 T CB 0.134 69.057 68.868 0.091 0.000 0.971 69 T HN 0.366 nan 8.240 nan 0.000 0.640 70 Q N 1.677 121.431 119.800 -0.076 0.000 2.364 70 Q HA 0.369 4.708 4.340 -0.001 0.000 0.267 70 Q C 0.053 176.075 176.000 0.037 0.000 0.999 70 Q CA -0.155 55.626 55.803 -0.038 0.000 0.886 70 Q CB 0.819 29.522 28.738 -0.058 0.000 1.243 70 Q HN 0.707 nan 8.270 nan 0.000 0.415 71 S N -1.073 114.672 115.700 0.075 0.000 2.204 71 S HA 0.103 4.572 4.470 -0.001 0.000 0.178 71 S C 0.646 175.307 174.600 0.102 0.000 1.493 71 S CA -0.433 57.834 58.200 0.112 0.000 1.266 71 S CB 0.513 63.847 63.200 0.223 0.000 1.232 71 S HN 0.629 nan 8.310 nan 0.000 0.406 72 S N 0.920 116.656 115.700 0.060 0.000 2.547 72 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 72 S C 1.012 175.638 174.600 0.043 0.000 0.980 72 S CA 0.958 59.197 58.200 0.064 0.000 0.941 72 S CB -0.653 62.559 63.200 0.019 0.000 0.763 72 S HN 0.696 nan 8.310 nan 0.000 0.532 73 D N 0.873 121.278 120.400 0.008 0.000 2.363 73 D HA 0.050 4.690 4.640 -0.001 0.000 0.226 73 D C 1.093 177.541 176.300 0.247 0.000 1.020 73 D CA 0.093 54.083 54.000 -0.017 0.000 0.892 73 D CB -0.341 40.414 40.800 -0.075 0.000 0.900 73 D HN 0.381 nan 8.370 nan 0.000 0.531 74 L N 0.427 121.810 121.223 0.267 0.000 2.607 74 L HA 0.209 4.548 4.340 -0.001 0.000 0.228 74 L C 0.737 177.839 176.870 0.387 0.000 1.123 74 L CA -0.030 55.002 54.840 0.320 0.000 0.890 74 L CB -0.230 41.973 42.059 0.240 0.000 1.103 74 L HN 0.023 nan 8.230 nan 0.000 0.468 75 S N -2.673 113.307 115.700 0.466 0.000 2.713 75 S HA 0.233 4.703 4.470 -0.001 0.000 0.277 75 S C 0.031 174.910 174.600 0.465 0.000 1.168 75 S CA -0.850 57.597 58.200 0.412 0.000 0.994 75 S CB 1.101 64.533 63.200 0.386 0.000 1.054 75 S HN 0.133 nan 8.310 nan 0.000 0.555 76 D N 1.394 121.959 120.400 0.276 0.000 2.417 76 D HA 0.176 4.815 4.640 -0.001 0.000 0.250 76 D C -1.418 174.501 176.300 -0.635 0.000 1.166 76 D CA -1.707 52.297 54.000 0.006 0.000 0.881 76 D CB 1.270 42.064 40.800 -0.009 0.000 1.164 76 D HN 0.256 nan 8.370 nan 0.000 0.467 77 P HA -0.102 nan 4.420 nan 0.000 0.233 77 P C 1.160 177.310 177.300 -1.918 0.000 1.167 77 P CA 0.715 62.481 63.100 -2.224 0.000 0.770 77 P CB 0.037 30.573 31.700 -1.940 0.000 0.837 78 K N 0.124 119.425 120.400 -1.830 0.000 2.113 78 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 78 K C 1.339 177.355 176.600 -0.972 0.000 1.047 78 K CA 1.447 56.615 56.287 -1.864 0.000 0.928 78 K CB -1.048 30.733 32.500 -1.197 0.000 0.716 78 K HN 0.217 nan 8.250 nan 0.000 0.446 79 H N -0.910 117.882 119.070 -0.463 0.000 2.533 79 H HA 0.081 4.636 4.556 -0.003 0.000 0.271 79 H C -0.249 175.137 175.328 0.097 0.000 1.000 79 H CA -0.251 55.718 56.048 -0.131 0.000 1.149 79 H CB -0.254 29.481 29.762 -0.044 0.000 1.375 79 H HN 0.209 nan 8.280 nan 0.000 0.582 80 W N 2.234 123.486 121.300 -0.080 0.000 2.216 80 W HA 0.132 4.790 4.660 -0.004 0.000 0.326 80 W C 1.395 177.925 176.519 0.019 0.000 1.319 80 W CA -0.322 57.014 57.345 -0.014 0.000 1.213 80 W CB 0.617 30.066 29.460 -0.019 0.000 1.171 80 W HN 0.077 nan 8.180 nan 0.000 0.557 81 S N 1.468 117.305 115.700 0.228 0.000 2.589 81 S HA 0.145 4.615 4.470 -0.001 0.000 0.235 81 S C 0.396 175.045 174.600 0.081 0.000 1.051 81 S CA -0.515 57.767 58.200 0.137 0.000 0.978 81 S CB 0.221 63.478 63.200 0.095 0.000 0.929 81 S HN 0.483 nan 8.310 nan 0.000 0.523 82 R N 1.853 122.375 120.500 0.035 0.000 2.494 82 R HA 0.612 4.951 4.340 -0.001 0.000 0.284 82 R C -3.075 173.190 176.300 -0.059 0.000 1.525 82 R CA -1.191 54.905 56.100 -0.006 0.000 1.460 82 R CB 0.493 30.783 30.300 -0.017 0.000 1.134 82 R HN 0.205 nan 8.270 nan 0.000 0.592 83 P HA 0.555 nan 4.420 nan 0.000 0.287 83 P C -2.848 174.545 177.300 0.154 0.000 1.292 83 P CA -2.141 60.992 63.100 0.055 0.000 0.879 83 P CB 1.147 32.877 31.700 0.051 0.000 1.214 84 P HA 0.174 nan 4.420 nan 0.000 0.276 84 P C -0.552 176.874 177.300 0.211 0.000 1.252 84 P CA -0.226 63.027 63.100 0.255 0.000 0.802 84 P CB 0.793 32.600 31.700 0.178 0.000 1.035 85 V N -2.641 117.431 119.914 0.264 0.000 2.960 85 V HA 0.632 4.751 4.120 -0.001 0.000 0.315 85 V C -2.751 173.244 176.094 -0.164 0.000 1.087 85 V CA -3.144 59.144 62.300 -0.021 0.000 0.982 85 V CB 0.872 32.818 31.823 0.206 0.000 1.039 85 V HN 0.286 nan 8.190 nan 0.000 0.437 86 P HA 0.140 nan 4.420 nan 0.000 0.266 86 P C 0.662 177.536 177.300 -0.709 0.000 1.195 86 P CA 0.238 62.946 63.100 -0.654 0.000 0.768 86 P CB 0.596 31.784 31.700 -0.853 0.000 0.838 87 E N 2.682 122.354 120.200 -0.882 0.000 2.153 87 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 87 E C 1.413 177.455 176.600 -0.931 0.000 0.988 87 E CA 0.975 56.415 56.400 -1.600 0.000 0.811 87 E CB 0.008 28.954 29.700 -1.258 0.000 0.746 87 E HN 0.488 nan 8.360 nan 0.000 0.466 88 E N -0.202 119.739 120.200 -0.432 0.000 2.401 88 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 88 E C 0.952 177.637 176.600 0.141 0.000 1.023 88 E CA 0.631 56.963 56.400 -0.115 0.000 0.859 88 E CB -0.383 29.308 29.700 -0.015 0.000 0.780 88 E HN 0.470 nan 8.360 nan 0.000 0.523 89 W N -0.100 121.104 121.300 -0.159 0.000 2.905 89 W HA 0.132 4.796 4.660 0.008 0.000 0.251 89 W C 1.450 178.013 176.519 0.073 0.000 1.305 89 W CA -0.906 56.433 57.345 -0.010 0.000 1.465 89 W CB -0.771 28.734 29.460 0.075 0.000 1.122 89 W HN 0.127 nan 8.180 nan 0.000 0.659 90 W N 0.506 121.822 121.300 0.026 0.000 2.379 90 W HA -0.161 4.497 4.660 -0.004 0.000 0.307 90 W C 2.371 178.768 176.519 -0.203 0.000 1.200 90 W CA 1.130 58.390 57.345 -0.143 0.000 1.297 90 W CB -1.656 27.681 29.460 -0.205 0.000 1.140 90 W HN -0.019 nan 8.180 nan 0.000 0.507 91 Q N 0.361 120.201 119.800 0.067 0.000 2.119 91 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 91 Q C 2.056 177.998 176.000 -0.098 0.000 0.972 91 Q CA 1.560 57.318 55.803 -0.074 0.000 0.847 91 Q CB -0.734 27.969 28.738 -0.058 0.000 0.903 91 Q HN 0.326 nan 8.270 nan 0.000 0.433 92 I N -0.324 120.224 120.570 -0.036 0.000 2.163 92 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 92 I C 2.009 178.090 176.117 -0.061 0.000 1.085 92 I CA 1.158 62.427 61.300 -0.051 0.000 1.347 92 I CB -0.302 37.666 38.000 -0.054 0.000 1.044 92 I HN 0.217 nan 8.210 nan 0.000 0.408 93 I N 0.316 120.866 120.570 -0.032 0.000 2.163 93 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 93 I C 2.691 178.709 176.117 -0.165 0.000 1.085 93 I CA 1.531 62.809 61.300 -0.037 0.000 1.347 93 I CB -0.406 37.594 38.000 0.001 0.000 1.044 93 I HN 0.146 nan 8.210 nan 0.000 0.408 94 R N 0.421 120.688 120.500 -0.389 0.000 2.120 94 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 94 R C 1.616 177.668 176.300 -0.414 0.000 1.123 94 R CA 1.401 57.006 56.100 -0.824 0.000 0.975 94 R CB -0.308 29.272 30.300 -1.200 0.000 0.866 94 R HN 0.362 nan 8.270 nan 0.000 0.446 95 D N -0.504 119.763 120.400 -0.222 0.000 2.277 95 D HA -0.028 4.611 4.640 -0.001 0.000 0.208 95 D C 1.008 177.300 176.300 -0.014 0.000 0.962 95 D CA 0.893 54.838 54.000 -0.091 0.000 0.865 95 D CB 0.081 40.834 40.800 -0.078 0.000 0.939 95 D HN 0.227 nan 8.370 nan 0.000 0.510 96 N N -0.440 118.258 118.700 -0.004 0.000 2.239 96 N HA 0.012 4.752 4.740 -0.001 0.000 0.208 96 N C 0.180 175.732 175.510 0.071 0.000 1.200 96 N CA -0.047 53.019 53.050 0.028 0.000 0.895 96 N CB 1.954 40.441 38.487 0.001 0.000 1.085 96 N HN -0.029 nan 8.380 nan 0.000 0.500 97 V N 4.128 124.110 119.914 0.113 0.000 2.655 97 V HA 0.136 4.256 4.120 -0.001 0.000 0.300 97 V C -2.226 173.970 176.094 0.169 0.000 1.044 97 V CA -1.051 61.349 62.300 0.166 0.000 1.095 97 V CB 0.850 32.826 31.823 0.254 0.000 0.952 97 V HN 0.021 nan 8.190 nan 0.000 0.485 98 P HA 0.308 nan 4.420 nan 0.000 0.275 98 P C -0.661 176.720 177.300 0.135 0.000 1.227 98 P CA -0.130 63.035 63.100 0.109 0.000 0.781 98 P CB 0.678 32.418 31.700 0.065 0.000 0.906 99 A N 3.272 126.165 122.820 0.122 0.000 2.466 99 A HA 0.135 4.455 4.320 -0.001 0.000 0.238 99 A C -0.082 177.586 177.584 0.140 0.000 1.074 99 A CA -0.163 51.957 52.037 0.139 0.000 0.774 99 A CB -0.608 18.457 19.000 0.109 0.000 1.015 99 A HN 0.561 nan 8.150 nan 0.000 0.498 100 F N 1.389 121.352 119.950 0.022 0.000 2.543 100 F HA 0.237 4.764 4.527 -0.001 0.000 0.375 100 F C 0.438 176.243 175.800 0.009 0.000 1.075 100 F CA 0.683 58.690 58.000 0.011 0.000 1.225 100 F CB 0.388 39.387 39.000 -0.002 0.000 1.099 100 F HN 0.596 nan 8.300 nan 0.000 0.561 101 E N 8.202 128.036 120.200 -0.611 0.000 2.218 101 E HA 0.178 4.528 4.350 -0.001 0.000 0.263 101 E C -2.125 173.989 176.600 -0.810 0.000 0.879 101 E CA -1.823 54.269 56.400 -0.512 0.000 0.762 101 E CB 1.842 31.300 29.700 -0.403 0.000 1.166 101 E HN 0.362 nan 8.360 nan 0.000 0.415 102 P HA -0.228 nan 4.420 nan 0.000 0.215 102 P C 1.071 178.320 177.300 -0.085 0.000 1.153 102 P CA 1.513 64.426 63.100 -0.312 0.000 0.853 102 P CB 0.009 31.760 31.700 0.086 0.000 0.788 103 H N -1.662 117.301 119.070 -0.179 0.000 2.524 103 H HA 0.113 4.668 4.556 -0.001 0.000 0.282 103 H C 1.778 177.035 175.328 -0.118 0.000 1.016 103 H CA 0.773 56.754 56.048 -0.111 0.000 1.270 103 H CB -1.132 28.584 29.762 -0.076 0.000 1.394 103 H HN 0.233 nan 8.280 nan 0.000 0.568 104 I N 0.773 121.094 120.570 -0.414 0.000 3.718 104 I HA 0.009 4.178 4.170 -0.001 0.000 0.297 104 I C 0.184 176.166 176.117 -0.225 0.000 1.220 104 I CA 0.173 61.272 61.300 -0.335 0.000 1.381 104 I CB 0.321 38.059 38.000 -0.436 0.000 1.238 104 I HN -0.056 nan 8.210 nan 0.000 0.448 105 T N 4.628 119.009 114.554 -0.289 0.000 2.817 105 T HA 0.147 4.497 4.350 -0.001 0.000 0.295 105 T C -2.268 172.410 174.700 -0.037 0.000 0.958 105 T CA -0.638 61.370 62.100 -0.153 0.000 1.157 105 T CB 0.387 69.158 68.868 -0.161 0.000 0.898 105 T HN -0.050 nan 8.240 nan 0.000 0.536 106 P HA 0.257 nan 4.420 nan 0.000 0.274 106 P C 0.280 177.614 177.300 0.056 0.000 1.246 106 P CA -0.604 62.509 63.100 0.022 0.000 0.795 106 P CB 0.425 32.133 31.700 0.014 0.000 1.006 107 T N -1.263 113.321 114.554 0.051 0.000 2.862 107 T HA 0.582 4.931 4.350 -0.001 0.000 0.276 107 T C -0.249 174.469 174.700 0.030 0.000 0.974 107 T CA -0.792 61.340 62.100 0.052 0.000 0.966 107 T CB 0.972 69.869 68.868 0.047 0.000 1.072 107 T HN 0.452 nan 8.240 nan 0.000 0.538 108 R N 0.148 120.659 120.500 0.017 0.000 2.564 108 R HA 0.573 4.912 4.340 -0.001 0.000 0.284 108 R C -0.393 175.902 176.300 -0.008 0.000 1.031 108 R CA 0.217 56.315 56.100 -0.004 0.000 0.904 108 R CB 1.040 31.325 30.300 -0.025 0.000 1.199 108 R HN 1.451 nan 8.270 nan 0.000 0.443 112 K N 0.082 120.485 120.400 0.004 0.000 2.209 112 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 112 K C 2.529 179.134 176.600 0.008 0.000 1.048 112 K CA 1.184 57.474 56.287 0.006 0.000 0.940 112 K CB -0.217 32.281 32.500 -0.004 0.000 0.729 112 K HN 0.282 nan 8.250 nan 0.000 0.451 113 V N 1.186 121.095 119.914 -0.009 0.000 2.295 113 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 113 V C 2.478 178.588 176.094 0.027 0.000 1.049 113 V CA 1.414 63.702 62.300 -0.020 0.000 1.024 113 V CB -0.383 31.400 31.823 -0.067 0.000 0.648 113 V HN -0.001 nan 8.190 nan 0.000 0.447 114 V N -0.411 119.522 119.914 0.032 0.000 2.295 114 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 114 V C 2.615 178.790 176.094 0.135 0.000 1.049 114 V CA 1.790 64.148 62.300 0.097 0.000 1.024 114 V CB -0.631 31.226 31.823 0.057 0.000 0.648 114 V HN 0.526 nan 8.190 nan 0.000 0.447 115 E N -0.619 119.630 120.200 0.082 0.000 2.118 115 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 115 E C 2.299 178.949 176.600 0.084 0.000 0.992 115 E CA 1.715 58.158 56.400 0.071 0.000 0.804 115 E CB -0.782 28.943 29.700 0.042 0.000 0.741 115 E HN 0.701 nan 8.360 nan 0.000 0.458 116 C N 0.142 119.499 119.300 0.096 0.000 2.466 116 C HA -0.081 4.379 4.460 -0.001 0.000 0.278 116 C C 2.583 177.684 174.990 0.186 0.000 1.288 116 C CA 0.335 59.424 59.018 0.119 0.000 1.722 116 C CB -1.367 26.430 27.740 0.094 0.000 2.017 116 C HN 0.387 nan 8.230 nan 0.000 0.488 117 F N 3.024 122.979 119.950 0.010 0.000 2.134 117 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 117 F C 2.602 178.445 175.800 0.070 0.000 1.097 117 F CA 2.305 60.298 58.000 -0.011 0.000 1.264 117 F CB -0.558 38.403 39.000 -0.064 0.000 1.001 117 F HN 0.352 nan 8.300 nan 0.000 0.479 118 R N -0.451 120.067 120.500 0.030 0.000 2.235 118 R HA -0.038 4.301 4.340 -0.001 0.000 0.213 118 R C 1.338 177.611 176.300 -0.044 0.000 1.059 118 R CA 1.612 57.679 56.100 -0.055 0.000 0.997 118 R CB -1.291 29.048 30.300 0.065 0.000 0.884 118 R HN 0.387 nan 8.270 nan 0.000 0.462 119 T N -3.464 111.091 114.554 0.001 0.000 3.092 119 T HA 0.098 4.447 4.350 -0.001 0.000 0.258 119 T C 0.004 174.703 174.700 -0.001 0.000 1.031 119 T CA -0.674 61.427 62.100 0.001 0.000 0.925 119 T CB -0.243 68.627 68.868 0.005 0.000 1.036 119 T HN 0.268 nan 8.240 nan 0.000 0.544 120 Y N 3.214 123.438 120.300 -0.126 0.000 2.411 120 Y HA 0.354 4.903 4.550 -0.001 0.000 0.333 120 Y C -2.376 173.473 175.900 -0.085 0.000 1.186 120 Y CA -2.181 55.848 58.100 -0.118 0.000 1.381 120 Y CB 0.658 39.011 38.460 -0.179 0.000 1.273 120 Y HN 0.056 nan 8.280 nan 0.000 0.546 121 P HA 0.030 nan 4.420 nan 0.000 0.268 121 P C -0.594 176.822 177.300 0.193 0.000 1.204 121 P CA 0.632 63.720 63.100 -0.020 0.000 0.768 121 P CB 0.457 32.087 31.700 -0.116 0.000 0.842 122 N N -1.114 117.666 118.700 0.133 0.000 2.965 122 N HA -0.121 4.618 4.740 -0.001 0.000 0.232 122 N C -0.511 175.118 175.510 0.198 0.000 0.913 122 N CA 0.559 53.706 53.050 0.161 0.000 0.981 122 N CB -1.563 37.053 38.487 0.216 0.000 1.077 122 N HN 0.175 nan 8.380 nan 0.000 0.589 123 V N 1.756 121.762 119.914 0.153 0.000 2.530 123 V HA 0.345 4.465 4.120 -0.001 0.000 0.282 123 V C 0.778 176.873 176.094 0.002 0.000 1.048 123 V CA -0.267 62.044 62.300 0.018 0.000 0.997 123 V CB 1.871 33.496 31.823 -0.330 0.000 0.987 123 V HN -0.038 nan 8.190 nan 0.000 0.477 124 V N 6.111 126.046 119.914 0.034 0.000 2.581 124 V HA 0.601 4.720 4.120 -0.001 0.000 0.303 124 V C 0.026 176.177 176.094 0.094 0.000 1.041 124 V CA -0.783 61.550 62.300 0.054 0.000 0.907 124 V CB 2.002 33.858 31.823 0.054 0.000 0.994 124 V HN 0.881 nan 8.190 nan 0.000 0.442 125 R N 2.036 122.604 120.500 0.113 0.000 2.621 125 R HA 0.594 4.934 4.340 -0.001 0.000 0.292 125 R C 0.045 176.468 176.300 0.205 0.000 0.969 125 R CA -0.315 55.889 56.100 0.173 0.000 0.887 125 R CB 1.997 32.401 30.300 0.172 0.000 1.180 125 R HN 0.915 nan 8.270 nan 0.000 0.450 126 S N 1.787 117.632 115.700 0.241 0.000 2.624 126 S HA 0.027 4.497 4.470 -0.001 0.000 0.263 126 S C 0.772 175.534 174.600 0.270 0.000 1.287 126 S CA -0.569 57.764 58.200 0.222 0.000 0.990 126 S CB 1.071 64.402 63.200 0.219 0.000 0.950 126 S HN 0.772 nan 8.310 nan 0.000 0.561 127 N N 0.260 119.078 118.700 0.196 0.000 2.457 127 N HA -0.099 4.640 4.740 -0.001 0.000 0.180 127 N C 0.267 175.745 175.510 -0.055 0.000 1.050 127 N CA 0.409 53.565 53.050 0.177 0.000 0.906 127 N CB -0.699 37.840 38.487 0.085 0.000 0.968 127 N HN 0.769 nan 8.380 nan 0.000 0.445 128 H N 1.230 120.158 119.070 -0.236 0.000 2.764 128 H HA 0.066 4.621 4.556 -0.001 0.000 0.341 128 H C -1.617 173.149 175.328 -0.937 0.000 1.072 128 H CA -1.033 54.761 56.048 -0.423 0.000 1.444 128 H CB 1.529 31.151 29.762 -0.234 0.000 1.458 128 H HN 0.136 nan 8.280 nan 0.000 0.572 129 P HA -0.027 nan 4.420 nan 0.000 0.236 129 P C 0.927 177.973 177.300 -0.422 0.000 1.177 129 P CA 0.735 63.241 63.100 -0.990 0.000 0.773 129 P CB 0.703 32.103 31.700 -0.500 0.000 0.878 130 L N -2.636 118.559 121.223 -0.048 0.000 2.766 130 L HA 0.402 4.741 4.340 -0.001 0.000 0.241 130 L C 1.662 178.610 176.870 0.130 0.000 1.080 130 L CA 0.616 55.541 54.840 0.143 0.000 0.909 130 L CB -0.060 42.159 42.059 0.267 0.000 1.277 130 L HN -0.089 nan 8.230 nan 0.000 0.510 131 G N 0.650 109.564 108.800 0.190 0.000 4.432 131 G HA2 0.212 4.172 3.960 -0.001 0.000 0.294 131 G HA3 0.212 4.172 3.960 -0.001 0.000 0.294 131 G C 0.250 175.043 174.900 -0.179 0.000 1.141 131 G CA 0.037 45.062 45.100 -0.125 0.000 0.895 131 G HN 0.169 nan 8.290 nan 0.000 0.548 132 S N -0.399 115.246 115.700 -0.092 0.000 2.600 132 S HA 0.750 5.219 4.470 -0.001 0.000 0.265 132 S C -0.588 173.924 174.600 -0.146 0.000 1.325 132 S CA -0.281 57.935 58.200 0.027 0.000 1.002 132 S CB 1.272 64.560 63.200 0.148 0.000 0.921 132 S HN 0.066 nan 8.310 nan 0.000 0.554 133 F N -0.533 119.480 119.950 0.105 0.000 2.588 133 F HA 0.706 5.232 4.527 -0.000 0.000 0.314 133 F C 0.358 176.251 175.800 0.156 0.000 1.069 133 F CA -0.782 57.287 58.000 0.115 0.000 0.931 133 F CB 2.137 41.186 39.000 0.082 0.000 1.260 133 F HN 0.907 nan 8.300 nan 0.000 0.465 134 A N 1.417 124.460 122.820 0.372 0.000 2.340 134 A HA 0.954 5.274 4.320 -0.001 0.000 0.331 134 A C -1.165 176.683 177.584 0.440 0.000 1.140 134 A CA -0.390 51.846 52.037 0.333 0.000 0.801 134 A CB 1.092 20.253 19.000 0.268 0.000 1.234 134 A HN 1.025 nan 8.150 nan 0.000 0.469 135 A N 0.378 123.396 122.820 0.331 0.000 2.515 135 A HA 0.780 5.099 4.320 -0.001 0.000 0.296 135 A C -1.516 176.287 177.584 0.365 0.000 1.094 135 A CA -0.365 51.902 52.037 0.383 0.000 0.718 135 A CB 1.008 20.155 19.000 0.245 0.000 1.307 135 A HN 1.647 nan 8.150 nan 0.000 0.408 136 W N 1.039 122.478 121.300 0.232 0.000 3.097 136 W HA 0.551 5.210 4.660 -0.001 0.000 0.335 136 W C 0.220 176.805 176.519 0.109 0.000 1.114 136 W CA 0.883 58.307 57.345 0.132 0.000 1.231 136 W CB 1.611 31.176 29.460 0.176 0.000 1.388 136 W HN 2.021 nan 8.180 nan 0.000 0.485 137 G N 3.291 111.728 108.800 -0.605 0.000 2.384 137 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.204 137 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.204 137 G C 0.523 175.187 174.900 -0.394 0.000 1.237 137 G CA -0.163 44.481 45.100 -0.758 0.000 1.060 137 G HN 0.854 nan 8.290 nan 0.000 0.514 138 R N -0.645 119.642 120.500 -0.355 0.000 2.094 138 R HA -0.132 4.208 4.340 -0.001 0.000 0.239 138 R C 1.767 177.799 176.300 -0.447 0.000 1.137 138 R CA 2.201 58.056 56.100 -0.409 0.000 0.943 138 R CB -0.398 29.615 30.300 -0.479 0.000 0.850 138 R HN 0.642 nan 8.270 nan 0.000 0.433 139 H N -0.594 118.444 119.070 -0.054 0.000 2.538 139 H HA 0.203 4.759 4.556 -0.001 0.000 0.286 139 H C 1.415 176.736 175.328 -0.011 0.000 1.035 139 H CA 0.443 56.475 56.048 -0.027 0.000 1.169 139 H CB 0.442 30.197 29.762 -0.011 0.000 1.417 139 H HN 0.366 nan 8.280 nan 0.000 0.567 140 A N 1.282 124.122 122.820 0.033 0.000 1.892 140 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 140 A C 2.215 179.837 177.584 0.063 0.000 1.188 140 A CA 1.907 53.980 52.037 0.060 0.000 0.631 140 A CB -0.076 18.930 19.000 0.010 0.000 0.822 140 A HN 0.303 nan 8.150 nan 0.000 0.447 141 E N -0.798 119.422 120.200 0.033 0.000 2.112 141 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 141 E C 1.984 178.611 176.600 0.046 0.000 0.979 141 E CA 1.103 57.523 56.400 0.033 0.000 0.814 141 E CB -0.185 29.520 29.700 0.009 0.000 0.762 141 E HN 0.837 nan 8.360 nan 0.000 0.460 142 E N 0.566 120.803 120.200 0.062 0.000 2.153 142 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 142 E C 1.810 178.433 176.600 0.038 0.000 0.988 142 E CA 0.875 57.309 56.400 0.058 0.000 0.811 142 E CB -0.027 29.727 29.700 0.090 0.000 0.746 142 E HN 0.272 nan 8.360 nan 0.000 0.466 143 I N 0.774 121.375 120.570 0.051 0.000 2.500 143 I HA -0.133 4.037 4.170 -0.001 0.000 0.252 143 I C 2.184 178.309 176.117 0.014 0.000 1.142 143 I CA 1.471 62.781 61.300 0.017 0.000 1.451 143 I CB -0.005 38.014 38.000 0.031 0.000 1.093 143 I HN 0.269 nan 8.210 nan 0.000 0.430 144 T N -2.581 112.006 114.554 0.055 0.000 3.069 144 T HA 0.182 4.531 4.350 -0.001 0.000 0.252 144 T C 0.532 175.276 174.700 0.074 0.000 1.053 144 T CA -0.110 62.040 62.100 0.084 0.000 0.964 144 T CB -0.143 68.801 68.868 0.127 0.000 1.005 144 T HN -0.001 nan 8.240 nan 0.000 0.532 145 V N 2.717 122.661 119.914 0.049 0.000 2.607 145 V HA 0.361 4.480 4.120 -0.001 0.000 0.289 145 V C -0.236 175.878 176.094 0.032 0.000 1.053 145 V CA -0.366 61.960 62.300 0.043 0.000 0.996 145 V CB 0.195 32.037 31.823 0.031 0.000 0.995 145 V HN 0.670 nan 8.190 nan 0.000 0.476 146 N N 3.310 122.030 118.700 0.033 0.000 2.780 146 N HA -0.163 4.577 4.740 -0.001 0.000 0.248 146 N C 0.022 175.544 175.510 0.020 0.000 1.102 146 N CA 1.316 54.379 53.050 0.020 0.000 0.697 146 N CB -0.945 37.548 38.487 0.011 0.000 1.028 146 N HN 0.939 nan 8.380 nan 0.000 0.554 147 Q N 0.889 120.712 119.800 0.038 0.000 2.297 147 Q HA 0.254 4.594 4.340 -0.001 0.000 0.267 147 Q C 0.235 176.260 176.000 0.042 0.000 1.006 147 Q CA -0.150 55.680 55.803 0.044 0.000 0.896 147 Q CB 0.584 29.374 28.738 0.087 0.000 1.186 147 Q HN 0.417 nan 8.270 nan 0.000 0.392 148 S N 3.232 118.948 115.700 0.026 0.000 2.576 148 S HA 0.045 4.514 4.470 -0.001 0.000 0.276 148 S C 0.896 175.512 174.600 0.026 0.000 1.339 148 S CA -0.796 57.409 58.200 0.009 0.000 1.039 148 S CB 1.013 64.216 63.200 0.005 0.000 0.902 148 S HN 0.761 nan 8.310 nan 0.000 0.516 149 L N 2.576 123.743 121.223 -0.093 0.000 1.994 149 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 149 L C 1.667 178.418 176.870 -0.198 0.000 1.071 149 L CA 1.798 56.433 54.840 -0.343 0.000 0.745 149 L CB -0.943 40.792 42.059 -0.541 0.000 0.892 149 L HN 0.828 nan 8.230 nan 0.000 0.431 153 L N 2.566 123.809 121.223 0.033 0.000 2.791 153 L HA 0.576 4.915 4.340 -0.001 0.000 0.239 153 L C 1.206 178.048 176.870 -0.047 0.000 1.203 153 L CA 0.070 54.858 54.840 -0.086 0.000 1.002 153 L CB 0.252 41.999 42.059 -0.518 0.000 1.295 153 L HN 0.527 nan 8.230 nan 0.000 0.504 154 G N -0.752 108.051 108.800 0.006 0.000 2.890 154 G HA2 0.163 4.122 3.960 -0.001 0.000 0.189 154 G HA3 0.163 4.122 3.960 -0.001 0.000 0.189 154 G C 0.569 175.438 174.900 -0.051 0.000 1.342 154 G CA -0.182 44.915 45.100 -0.005 0.000 1.026 154 G HN -0.001 nan 8.290 nan 0.000 0.579 155 E N 0.397 120.567 120.200 -0.049 0.000 2.338 155 E HA -0.037 4.313 4.350 -0.001 0.000 0.197 155 E C 0.789 177.355 176.600 -0.056 0.000 1.007 155 E CA 0.654 57.011 56.400 -0.070 0.000 0.849 155 E CB 0.251 29.913 29.700 -0.062 0.000 0.774 155 E HN 0.537 nan 8.360 nan 0.000 0.506 156 E N 1.055 121.232 120.200 -0.039 0.000 2.723 156 E HA 0.120 4.469 4.350 -0.001 0.000 0.219 156 E C -0.188 176.391 176.600 -0.036 0.000 1.060 156 E CA -0.156 56.225 56.400 -0.032 0.000 1.291 156 E CB 0.548 30.239 29.700 -0.015 0.000 1.265 156 E HN 0.028 nan 8.360 nan 0.000 0.438 157 S N -1.364 114.297 115.700 -0.065 0.000 2.671 157 S HA 0.450 4.920 4.470 -0.001 0.000 0.299 157 S C -2.328 172.171 174.600 -0.168 0.000 1.116 157 S CA -1.529 56.617 58.200 -0.089 0.000 0.912 157 S CB 2.278 65.428 63.200 -0.083 0.000 1.130 157 S HN -0.259 nan 8.310 nan 0.000 0.501 158 P HA -0.060 nan 4.420 nan 0.000 0.218 158 P C 1.296 178.347 177.300 -0.416 0.000 1.146 158 P CA 1.086 63.945 63.100 -0.402 0.000 0.813 158 P CB -0.121 31.137 31.700 -0.737 0.000 0.778 159 L N -1.450 119.516 121.223 -0.428 0.000 2.093 159 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 159 L C 2.662 179.452 176.870 -0.134 0.000 1.085 159 L CA 1.160 55.843 54.840 -0.262 0.000 0.755 159 L CB -0.591 41.354 42.059 -0.189 0.000 0.904 159 L HN -0.101 nan 8.230 nan 0.000 0.435 160 R N 1.161 121.583 120.500 -0.131 0.000 2.075 160 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 160 R C 2.080 178.365 176.300 -0.025 0.000 1.126 160 R CA 1.583 57.632 56.100 -0.085 0.000 0.963 160 R CB -0.231 30.009 30.300 -0.100 0.000 0.858 160 R HN 0.126 nan 8.270 nan 0.000 0.435 161 K N -0.253 120.107 120.400 -0.066 0.000 2.148 161 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 161 K C 1.936 178.503 176.600 -0.055 0.000 1.050 161 K CA 1.458 57.711 56.287 -0.058 0.000 0.942 161 K CB -0.112 32.344 32.500 -0.073 0.000 0.724 161 K HN 0.201 nan 8.250 nan 0.000 0.446 162 I N -0.568 119.967 120.570 -0.057 0.000 2.286 162 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 162 I C 2.028 178.137 176.117 -0.013 0.000 1.104 162 I CA 0.964 62.236 61.300 -0.046 0.000 1.397 162 I CB -0.158 37.809 38.000 -0.055 0.000 1.072 162 I HN 0.147 nan 8.210 nan 0.000 0.417 163 Y N 2.051 122.285 120.300 -0.110 0.000 2.128 163 Y HA -0.346 4.204 4.550 -0.001 0.000 0.284 163 Y C 2.147 177.990 175.900 -0.094 0.000 1.154 163 Y CA 1.953 59.993 58.100 -0.100 0.000 1.149 163 Y CB -0.167 38.239 38.460 -0.090 0.000 0.976 163 Y HN 0.193 nan 8.280 nan 0.000 0.505 164 D N 0.099 120.574 120.400 0.125 0.000 2.218 164 D HA -0.138 4.502 4.640 -0.001 0.000 0.204 164 D C 1.745 177.994 176.300 -0.084 0.000 0.976 164 D CA 1.237 55.252 54.000 0.024 0.000 0.853 164 D CB -0.195 40.616 40.800 0.019 0.000 0.939 164 D HN 0.408 nan 8.370 nan 0.000 0.481 165 L N -0.061 121.095 121.223 -0.111 0.000 2.592 165 L HA 0.022 4.362 4.340 -0.001 0.000 0.227 165 L C 0.051 176.842 176.870 -0.131 0.000 1.127 165 L CA -0.011 54.742 54.840 -0.145 0.000 0.884 165 L CB 0.194 42.144 42.059 -0.182 0.000 1.065 165 L HN -0.112 nan 8.230 nan 0.000 0.457 166 D N 0.499 120.791 120.400 -0.181 0.000 2.716 166 D HA -0.136 4.504 4.640 -0.001 0.000 0.239 166 D C 0.637 176.794 176.300 -0.239 0.000 1.125 166 D CA 0.776 54.632 54.000 -0.241 0.000 0.681 166 D CB -0.697 39.984 40.800 -0.197 0.000 1.070 166 D HN 0.388 nan 8.370 nan 0.000 0.432 167 G N -0.688 108.004 108.800 -0.180 0.000 2.621 167 G HA2 0.449 4.409 3.960 -0.001 0.000 0.271 167 G HA3 0.449 4.409 3.960 -0.001 0.000 0.271 167 G C -0.297 174.446 174.900 -0.261 0.000 1.236 167 G CA -0.496 44.542 45.100 -0.103 0.000 0.958 167 G HN 0.211 nan 8.290 nan 0.000 0.512 168 Y N -1.564 118.731 120.300 -0.010 0.000 2.567 168 Y HA 0.586 5.135 4.550 -0.001 0.000 0.333 168 Y C 0.519 176.424 175.900 0.008 0.000 1.106 168 Y CA -0.594 57.507 58.100 0.000 0.000 1.157 168 Y CB 2.055 40.517 38.460 0.002 0.000 1.277 168 Y HN 0.192 nan 8.280 nan 0.000 0.490 169 I N 2.956 123.631 120.570 0.174 0.000 2.433 169 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 169 I C -1.395 174.793 176.117 0.119 0.000 1.001 169 I CA -0.880 60.498 61.300 0.130 0.000 1.119 169 I CB 1.824 39.885 38.000 0.103 0.000 1.289 169 I HN 0.273 nan 8.210 nan 0.000 0.438 170 L N 8.014 129.285 121.223 0.080 0.000 2.319 170 L HA 0.559 4.898 4.340 -0.001 0.000 0.281 170 L C -1.259 175.632 176.870 0.034 0.000 1.005 170 L CA -0.160 54.700 54.840 0.033 0.000 0.828 170 L CB 1.153 43.205 42.059 -0.011 0.000 1.227 170 L HN 0.430 nan 8.230 nan 0.000 0.415 171 L N 6.625 127.849 121.223 0.001 0.000 2.282 171 L HA 0.521 4.861 4.340 -0.001 0.000 0.288 171 L C -0.595 176.253 176.870 -0.036 0.000 1.033 171 L CA -0.453 54.376 54.840 -0.019 0.000 0.807 171 L CB 1.514 43.501 42.059 -0.120 0.000 1.209 171 L HN 0.575 nan 8.230 nan 0.000 0.423 172 I N 2.867 123.421 120.570 -0.027 0.000 2.437 172 I HA 0.292 4.462 4.170 -0.001 0.000 0.279 172 I C 0.930 177.028 176.117 -0.031 0.000 1.028 172 I CA -0.293 60.985 61.300 -0.037 0.000 1.142 172 I CB 1.537 39.509 38.000 -0.047 0.000 1.266 172 I HN 0.888 nan 8.210 nan 0.000 0.461 173 G N 4.758 113.539 108.800 -0.032 0.000 2.225 173 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.267 173 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.267 173 G C -0.024 174.862 174.900 -0.024 0.000 1.024 173 G CA 0.553 45.639 45.100 -0.025 0.000 0.784 173 G HN 0.732 nan 8.290 nan 0.000 0.507 174 V N -3.830 116.062 119.914 -0.037 0.000 3.160 174 V HA 1.055 5.175 4.120 -0.001 0.000 0.310 174 V C 0.662 176.708 176.094 -0.080 0.000 1.181 174 V CA -0.132 62.145 62.300 -0.039 0.000 1.047 174 V CB 1.640 33.447 31.823 -0.027 0.000 1.068 174 V HN 1.206 nan 8.190 nan 0.000 0.441 175 G N -1.010 107.751 108.800 -0.066 0.000 2.795 175 G HA2 0.473 4.432 3.960 -0.001 0.000 0.267 175 G HA3 0.473 4.432 3.960 -0.001 0.000 0.267 175 G C -0.343 174.483 174.900 -0.123 0.000 1.362 175 G CA -0.467 44.581 45.100 -0.086 0.000 1.048 175 G HN 0.764 nan 8.290 nan 0.000 0.547 176 Y N 0.421 120.732 120.300 0.019 0.000 2.403 176 Y HA -0.090 4.459 4.550 -0.001 0.000 0.291 176 Y C 2.680 178.638 175.900 0.096 0.000 1.143 176 Y CA 1.585 59.708 58.100 0.038 0.000 1.257 176 Y CB 0.200 38.685 38.460 0.041 0.000 0.984 176 Y HN 0.515 nan 8.280 nan 0.000 0.550 177 D N -1.637 118.868 120.400 0.175 0.000 2.371 177 D HA -0.087 4.552 4.640 -0.001 0.000 0.221 177 D C 1.280 177.595 176.300 0.026 0.000 0.986 177 D CA 0.948 55.002 54.000 0.090 0.000 0.899 177 D CB -0.388 40.419 40.800 0.011 0.000 0.902 177 D HN 0.195 nan 8.370 nan 0.000 0.530 178 S N -0.173 115.514 115.700 -0.022 0.000 2.556 178 S HA -0.018 4.452 4.470 -0.001 0.000 0.216 178 S C 0.693 175.089 174.600 -0.339 0.000 0.970 178 S CA -0.539 57.587 58.200 -0.125 0.000 0.912 178 S CB -0.254 62.881 63.200 -0.109 0.000 0.790 178 S HN 0.176 nan 8.310 nan 0.000 0.504 179 N N 2.708 121.310 118.700 -0.165 0.000 2.605 179 N HA 0.133 4.872 4.740 -0.001 0.000 0.258 179 N C 0.786 176.249 175.510 -0.079 0.000 1.156 179 N CA 0.186 53.082 53.050 -0.257 0.000 1.008 179 N CB 0.181 38.633 38.487 -0.057 0.000 1.354 179 N HN 0.023 nan 8.380 nan 0.000 0.509 180 T N 0.501 114.960 114.554 -0.157 0.000 2.699 180 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 180 T C 1.723 176.463 174.700 0.067 0.000 1.036 180 T CA 1.529 63.687 62.100 0.097 0.000 1.147 180 T CB -0.049 68.994 68.868 0.291 0.000 0.862 180 T HN 0.430 nan 8.240 nan 0.000 0.446 181 S N 0.785 116.509 115.700 0.040 0.000 2.419 181 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 181 S C 2.151 176.668 174.600 -0.138 0.000 1.019 181 S CA 0.670 58.858 58.200 -0.021 0.000 0.982 181 S CB -0.411 62.791 63.200 0.003 0.000 0.789 181 S HN 0.377 nan 8.310 nan 0.000 0.490 182 V N 1.733 121.470 119.914 -0.295 0.000 2.913 182 V HA -0.099 4.020 4.120 -0.001 0.000 0.260 182 V C 2.470 178.290 176.094 -0.458 0.000 1.098 182 V CA 1.116 63.084 62.300 -0.553 0.000 1.121 182 V CB -1.361 29.774 31.823 -1.146 0.000 0.714 182 V HN 0.514 nan 8.190 nan 0.000 0.487 183 A N 0.522 123.223 122.820 -0.199 0.000 1.948 183 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 183 A C 2.155 179.695 177.584 -0.074 0.000 1.177 183 A CA 2.128 54.139 52.037 -0.042 0.000 0.636 183 A CB -0.511 18.308 19.000 -0.303 0.000 0.815 183 A HN 0.478 nan 8.150 nan 0.000 0.449 184 L N -0.095 121.060 121.223 -0.113 0.000 2.131 184 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 184 L C 2.514 179.336 176.870 -0.081 0.000 1.092 184 L CA 2.386 57.165 54.840 -0.101 0.000 0.759 184 L CB -0.568 41.410 42.059 -0.135 0.000 0.903 184 L HN 0.304 nan 8.230 nan 0.000 0.435 185 S N -0.561 115.100 115.700 -0.065 0.000 2.368 185 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 185 S C 1.766 176.364 174.600 -0.002 0.000 1.029 185 S CA 1.384 59.595 58.200 0.018 0.000 0.988 185 S CB -0.283 62.971 63.200 0.091 0.000 0.838 185 S HN 0.547 nan 8.310 nan 0.000 0.462 186 E N 0.569 120.714 120.200 -0.092 0.000 2.085 186 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 186 E C 2.125 178.630 176.600 -0.160 0.000 0.994 186 E CA 1.205 57.409 56.400 -0.327 0.000 0.801 186 E CB -0.239 29.419 29.700 -0.070 0.000 0.743 186 E HN 0.255 nan 8.360 nan 0.000 0.453 187 V N 1.083 120.987 119.914 -0.017 0.000 2.295 187 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 187 V C 2.243 178.314 176.094 -0.037 0.000 1.049 187 V CA 1.856 64.161 62.300 0.008 0.000 1.024 187 V CB -0.403 31.450 31.823 0.050 0.000 0.648 187 V HN 0.183 nan 8.190 nan 0.000 0.447 188 R N 0.548 121.018 120.500 -0.050 0.000 2.148 188 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 188 R C 2.442 178.723 176.300 -0.031 0.000 1.103 188 R CA 1.507 57.578 56.100 -0.049 0.000 0.983 188 R CB -0.347 29.914 30.300 -0.066 0.000 0.874 188 R HN 0.693 nan 8.270 nan 0.000 0.451 189 S N -0.877 114.805 115.700 -0.031 0.000 2.501 189 S HA 0.071 4.541 4.470 -0.001 0.000 0.220 189 S C 1.397 175.971 174.600 -0.044 0.000 0.997 189 S CA 0.388 58.585 58.200 -0.006 0.000 0.919 189 S CB 0.494 63.735 63.200 0.069 0.000 0.778 189 S HN 0.433 nan 8.310 nan 0.000 0.523 190 G N 0.991 109.743 108.800 -0.080 0.000 2.246 190 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.273 190 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.273 190 G C 0.567 175.406 174.900 -0.101 0.000 1.055 190 G CA 0.136 45.190 45.100 -0.077 0.000 0.851 190 G HN 1.281 nan 8.290 nan 0.000 0.500 191 A N -1.556 121.148 122.820 -0.193 0.000 2.308 191 A HA 0.579 4.899 4.320 -0.001 0.000 0.217 191 A C 1.290 178.775 177.584 -0.165 0.000 1.216 191 A CA 1.069 52.990 52.037 -0.194 0.000 0.864 191 A CB 0.267 19.058 19.000 -0.348 0.000 0.902 191 A HN 0.815 nan 8.150 nan 0.000 0.499 192 C N -0.398 118.808 119.300 -0.157 0.000 2.470 192 C HA 0.493 4.953 4.460 -0.001 0.000 0.341 192 C C 0.546 175.469 174.990 -0.112 0.000 1.190 192 C CA -0.857 58.092 59.018 -0.114 0.000 1.904 192 C CB 1.317 28.989 27.740 -0.114 0.000 2.354 192 C HN 0.655 nan 8.230 nan 0.000 0.509 193 E N 0.840 120.975 120.200 -0.109 0.000 2.392 193 E HA 0.341 4.691 4.350 -0.001 0.000 0.259 193 E C -1.165 175.345 176.600 -0.150 0.000 1.108 193 E CA -0.111 56.225 56.400 -0.107 0.000 0.916 193 E CB 0.562 30.206 29.700 -0.093 0.000 0.989 193 E HN 0.467 nan 8.360 nan 0.000 0.432 194 L N 4.467 125.616 121.223 -0.123 0.000 2.334 194 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 194 L C 0.063 176.854 176.870 -0.131 0.000 1.036 194 L CA -0.781 53.981 54.840 -0.131 0.000 0.807 194 L CB 1.129 43.137 42.059 -0.085 0.000 1.231 194 L HN 0.522 nan 8.230 nan 0.000 0.438 195 I N -1.289 119.189 120.570 -0.152 0.000 2.969 195 I HA 0.507 4.677 4.170 -0.001 0.000 0.307 195 I C -0.896 175.156 176.117 -0.107 0.000 1.149 195 I CA -1.028 60.183 61.300 -0.148 0.000 1.008 195 I CB 2.240 40.067 38.000 -0.288 0.000 1.232 195 I HN 0.440 nan 8.210 nan 0.000 0.435 196 K N 3.535 123.906 120.400 -0.049 0.000 2.262 196 K HA 0.602 4.922 4.320 -0.001 0.000 0.282 196 K C -0.700 175.864 176.600 -0.060 0.000 1.066 196 K CA -0.535 55.718 56.287 -0.057 0.000 0.901 196 K CB 1.252 33.746 32.500 -0.010 0.000 1.089 196 K HN 0.619 nan 8.250 nan 0.000 0.476 197 V N 0.165 119.902 119.914 -0.295 0.000 3.166 197 V HA 0.912 5.031 4.120 -0.001 0.000 0.317 197 V C 0.123 175.835 176.094 -0.637 0.000 1.136 197 V CA -0.892 61.176 62.300 -0.387 0.000 1.035 197 V CB 1.710 33.246 31.823 -0.478 0.000 1.110 197 V HN 0.782 nan 8.190 nan 0.000 0.450 198 G N -0.955 107.569 108.800 -0.460 0.000 2.672 198 G HA2 0.990 4.949 3.960 -0.001 0.000 0.292 198 G HA3 0.990 4.949 3.960 -0.001 0.000 0.292 198 G C -1.051 173.370 174.900 -0.798 0.000 1.375 198 G CA -0.358 44.366 45.100 -0.627 0.000 0.890 198 G HN 1.761 nan 8.290 nan 0.000 0.476 199 A N 0.472 122.590 122.820 -1.169 0.000 2.601 199 A HA 0.927 5.246 4.320 -0.001 0.000 0.291 199 A C -3.242 173.866 177.584 -0.794 0.000 1.075 199 A CA -1.190 50.333 52.037 -0.857 0.000 0.671 199 A CB 2.229 21.125 19.000 -0.173 0.000 1.277 199 A HN 0.567 nan 8.150 nan 0.000 0.417 200 P HA 0.606 nan 4.420 nan 0.000 0.297 200 P C -0.753 176.567 177.300 0.033 0.000 1.319 200 P CA -0.071 63.045 63.100 0.027 0.000 0.810 200 P CB 0.831 32.697 31.700 0.276 0.000 0.947 201 I N 0.531 121.110 120.570 0.015 0.000 3.170 201 I HA 0.593 4.763 4.170 -0.001 0.000 0.312 201 I C -0.602 175.553 176.117 0.064 0.000 1.085 201 I CA -1.646 59.679 61.300 0.041 0.000 0.999 201 I CB 1.834 39.813 38.000 -0.035 0.000 1.233 201 I HN -0.008 nan 8.210 nan 0.000 0.467 202 I N 2.694 123.307 120.570 0.071 0.000 2.307 202 I HA 0.393 4.563 4.170 -0.001 0.000 0.287 202 I C -0.272 175.872 176.117 0.045 0.000 1.054 202 I CA 0.011 61.348 61.300 0.062 0.000 1.218 202 I CB 0.285 38.325 38.000 0.067 0.000 1.398 202 I HN 0.680 nan 8.210 nan 0.000 0.475 203 E N 5.797 126.019 120.200 0.037 0.000 2.171 203 E HA 0.260 4.610 4.350 -0.001 0.000 0.271 203 E C 0.182 176.799 176.600 0.028 0.000 0.916 203 E CA -0.609 55.807 56.400 0.027 0.000 0.774 203 E CB 1.475 31.186 29.700 0.020 0.000 1.128 203 E HN 0.363 nan 8.360 nan 0.000 0.403 204 N N 1.725 120.439 118.700 0.023 0.000 2.678 204 N HA -0.275 4.464 4.740 -0.001 0.000 0.249 204 N C 0.701 176.226 175.510 0.024 0.000 1.119 204 N CA 1.293 54.356 53.050 0.022 0.000 0.718 204 N CB -0.652 37.847 38.487 0.020 0.000 1.060 204 N HN 1.023 nan 8.380 nan 0.000 0.552 205 G N -1.337 107.480 108.800 0.028 0.000 2.175 205 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 205 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 205 G C -0.300 174.620 174.900 0.033 0.000 0.982 205 G CA 0.596 45.714 45.100 0.030 0.000 0.641 205 G HN 0.452 nan 8.290 nan 0.000 0.527 206 E N -0.020 120.202 120.200 0.037 0.000 2.227 206 E HA 0.420 4.770 4.350 -0.001 0.000 0.268 206 E C 0.032 176.664 176.600 0.054 0.000 0.907 206 E CA -1.015 55.410 56.400 0.043 0.000 0.786 206 E CB 1.610 31.335 29.700 0.041 0.000 1.191 206 E HN 0.378 nan 8.360 nan 0.000 0.411 207 R N 1.945 122.483 120.500 0.063 0.000 2.351 207 R HA 0.251 4.591 4.340 -0.001 0.000 0.318 207 R C -0.944 175.417 176.300 0.101 0.000 1.055 207 R CA -0.074 56.077 56.100 0.084 0.000 0.968 207 R CB 0.177 30.533 30.300 0.092 0.000 0.974 207 R HN 0.194 nan 8.270 nan 0.000 0.439 208 V N 5.903 125.880 119.914 0.104 0.000 2.555 208 V HA 0.274 4.394 4.120 -0.001 0.000 0.302 208 V C -0.163 176.035 176.094 0.173 0.000 1.038 208 V CA -1.076 61.299 62.300 0.125 0.000 0.887 208 V CB 1.687 33.556 31.823 0.078 0.000 0.991 208 V HN 0.756 nan 8.190 nan 0.000 0.434 209 W N 4.796 126.124 121.300 0.047 0.000 2.345 209 W HA 0.549 5.208 4.660 -0.001 0.000 0.308 209 W C -0.536 176.021 176.519 0.063 0.000 1.273 209 W CA -0.555 56.822 57.345 0.053 0.000 1.243 209 W CB 1.227 30.708 29.460 0.036 0.000 1.260 209 W HN 0.519 nan 8.180 nan 0.000 0.509 210 K N 4.229 124.338 120.400 -0.484 0.000 2.207 210 K HA 0.275 4.595 4.320 -0.001 0.000 0.255 210 K C -0.938 175.519 176.600 -0.238 0.000 0.941 210 K CA -0.314 55.845 56.287 -0.214 0.000 0.825 210 K CB 1.618 34.047 32.500 -0.119 0.000 1.119 210 K HN 0.427 nan 8.250 nan 0.000 0.430 211 E N 2.921 123.119 120.200 -0.004 0.000 2.191 211 E HA 0.531 4.880 4.350 -0.001 0.000 0.274 211 E C -1.006 175.682 176.600 0.146 0.000 0.948 211 E CA -0.686 55.709 56.400 -0.008 0.000 0.802 211 E CB 1.018 30.742 29.700 0.039 0.000 1.137 211 E HN 0.468 nan 8.360 nan 0.000 0.397 212 F N -1.266 118.655 119.950 -0.048 0.000 2.877 212 F HA 0.596 5.123 4.527 0.001 0.000 0.319 212 F C -1.688 174.109 175.800 -0.004 0.000 1.174 212 F CA -1.264 56.720 58.000 -0.026 0.000 0.903 212 F CB 0.591 39.569 39.000 -0.038 0.000 1.357 212 F HN 0.127 nan 8.300 nan 0.000 0.472 213 V N 1.319 121.357 119.914 0.206 0.000 2.513 213 V HA 0.543 4.663 4.120 -0.001 0.000 0.299 213 V C -0.996 175.184 176.094 0.145 0.000 1.035 213 V CA -0.238 62.106 62.300 0.074 0.000 0.889 213 V CB 1.346 33.202 31.823 0.056 0.000 0.988 213 V HN 0.809 nan 8.190 nan 0.000 0.440 217 Y N 1.007 121.285 120.300 -0.037 0.000 2.526 217 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 217 Y C 0.954 176.798 175.900 -0.093 0.000 1.156 217 Y CA -0.239 57.846 58.100 -0.025 0.000 1.419 217 Y CB 0.583 39.061 38.460 0.030 0.000 1.250 217 Y HN 0.161 nan 8.280 nan 0.000 0.540 218 D N 0.913 121.317 120.400 0.007 0.000 2.440 218 D HA 0.194 4.833 4.640 -0.001 0.000 0.239 218 D C 0.563 176.590 176.300 -0.456 0.000 1.084 218 D CA -0.440 53.484 54.000 -0.127 0.000 0.843 218 D CB 1.069 41.847 40.800 -0.037 0.000 1.097 218 D HN 0.441 nan 8.370 nan 0.000 0.531 219 S N 2.350 117.700 115.700 -0.584 0.000 2.489 219 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 219 S C 1.181 175.402 174.600 -0.631 0.000 0.995 219 S CA 0.344 57.884 58.200 -1.101 0.000 0.934 219 S CB 0.056 62.922 63.200 -0.557 0.000 0.771 219 S HN 0.362 nan 8.310 nan 0.000 0.522 220 D N 2.238 122.469 120.400 -0.281 0.000 2.219 220 D HA 0.085 4.724 4.640 -0.001 0.000 0.205 220 D C 2.239 178.535 176.300 -0.006 0.000 0.970 220 D CA 1.649 55.593 54.000 -0.093 0.000 0.851 220 D CB -0.312 40.464 40.800 -0.040 0.000 0.943 220 D HN 0.686 nan 8.370 nan 0.000 0.488 221 K N 0.008 120.436 120.400 0.047 0.000 2.486 221 K HA 0.003 4.323 4.320 -0.001 0.000 0.194 221 K C 1.539 178.225 176.600 0.144 0.000 1.033 221 K CA 0.295 56.668 56.287 0.143 0.000 1.004 221 K CB -0.942 31.744 32.500 0.311 0.000 0.798 221 K HN 0.080 nan 8.250 nan 0.000 0.495 222 F N 0.578 120.493 119.950 -0.059 0.000 2.234 222 F HA -0.059 4.469 4.527 0.001 0.000 0.299 222 F C 2.262 177.982 175.800 -0.134 0.000 1.087 222 F CA 0.129 58.069 58.000 -0.100 0.000 1.340 222 F CB -0.921 38.085 39.000 0.010 0.000 1.031 222 F HN -0.031 nan 8.300 nan 0.000 0.500 223 V N 0.013 120.007 119.914 0.132 0.000 2.255 223 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 223 V C 2.377 178.409 176.094 -0.103 0.000 1.051 223 V CA 2.137 64.472 62.300 0.058 0.000 1.018 223 V CB -0.731 31.133 31.823 0.068 0.000 0.641 223 V HN 0.257 nan 8.190 nan 0.000 0.445 224 E N -0.236 119.896 120.200 -0.113 0.000 2.058 224 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 224 E C 2.190 178.588 176.600 -0.336 0.000 0.997 224 E CA 1.813 58.124 56.400 -0.148 0.000 0.801 224 E CB -0.210 29.462 29.700 -0.047 0.000 0.746 224 E HN 0.590 nan 8.360 nan 0.000 0.450 225 I N 0.332 120.506 120.570 -0.661 0.000 2.208 225 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 225 I C 2.511 178.396 176.117 -0.386 0.000 1.097 225 I CA 1.279 62.130 61.300 -0.748 0.000 1.363 225 I CB -0.613 36.893 38.000 -0.823 0.000 1.051 225 I HN 0.230 nan 8.210 nan 0.000 0.413 226 G N 0.423 108.854 108.800 -0.615 0.000 2.459 226 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 226 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 226 G C 1.740 176.180 174.900 -0.767 0.000 1.183 226 G CA 0.893 45.210 45.100 -1.306 0.000 0.776 226 G HN 0.226 nan 8.290 nan 0.000 0.552 227 V N 0.705 120.346 119.914 -0.455 0.000 2.250 227 V HA -0.263 3.857 4.120 -0.001 0.000 0.250 227 V C 2.771 178.783 176.094 -0.136 0.000 1.060 227 V CA 2.570 64.753 62.300 -0.195 0.000 1.030 227 V CB -0.469 31.299 31.823 -0.091 0.000 0.643 227 V HN 0.505 nan 8.190 nan 0.000 0.445 228 E N -1.308 118.846 120.200 -0.076 0.000 2.107 228 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 228 E C 2.026 178.470 176.600 -0.260 0.000 0.982 228 E CA 1.173 57.580 56.400 0.011 0.000 0.809 228 E CB -0.175 29.720 29.700 0.325 0.000 0.756 228 E HN 0.613 nan 8.360 nan 0.000 0.459 229 F N 2.293 121.864 119.950 -0.632 0.000 2.161 229 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 229 F C 1.913 177.422 175.800 -0.485 0.000 1.089 229 F CA 1.481 58.910 58.000 -0.952 0.000 1.282 229 F CB 0.031 38.603 39.000 -0.714 0.000 1.010 229 F HN -0.053 nan 8.300 nan 0.000 0.485 230 E N -0.646 119.326 120.200 -0.379 0.000 2.150 230 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 230 E C 2.142 178.568 176.600 -0.290 0.000 0.985 230 E CA 0.845 57.061 56.400 -0.307 0.000 0.814 230 E CB -0.042 29.596 29.700 -0.104 0.000 0.752 230 E HN 0.399 nan 8.360 nan 0.000 0.466 231 Q N 0.807 120.460 119.800 -0.244 0.000 2.050 231 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 231 Q C 0.633 176.498 176.000 -0.225 0.000 0.980 231 Q CA 1.250 56.946 55.803 -0.179 0.000 0.840 231 Q CB -0.121 28.550 28.738 -0.111 0.000 0.898 231 Q HN 0.136 nan 8.270 nan 0.000 0.424 232 K N 0.765 120.963 120.400 -0.337 0.000 2.333 232 K HA 0.372 4.691 4.320 -0.001 0.000 0.241 232 K C 0.409 176.751 176.600 -0.431 0.000 1.193 232 K CA 0.409 56.508 56.287 -0.312 0.000 1.142 232 K CB 0.266 32.596 32.500 -0.284 0.000 1.731 232 K HN 0.283 nan 8.250 nan 0.000 0.344 233 G N 1.336 109.940 108.800 -0.326 0.000 2.955 233 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.230 233 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.230 233 G C -0.334 174.398 174.900 -0.280 0.000 1.587 233 G CA -0.254 44.675 45.100 -0.285 0.000 1.216 233 G HN 0.377 nan 8.290 nan 0.000 0.527 234 T N -1.087 113.262 114.554 -0.341 0.000 3.150 234 T HA 0.663 5.012 4.350 -0.001 0.000 0.383 234 T C -0.820 173.832 174.700 -0.081 0.000 1.313 234 T CA -0.145 61.862 62.100 -0.154 0.000 1.235 234 T CB 1.356 70.184 68.868 -0.066 0.000 1.088 234 T HN 1.243 nan 8.240 nan 0.000 0.556 235 V N 2.911 122.790 119.914 -0.057 0.000 2.482 235 V HA 0.471 4.591 4.120 -0.001 0.000 0.295 235 V C 0.505 176.616 176.094 0.028 0.000 1.026 235 V CA -0.651 61.676 62.300 0.045 0.000 0.856 235 V CB 1.769 33.644 31.823 0.087 0.000 1.001 235 V HN 0.905 nan 8.190 nan 0.000 0.424 239 K N -0.197 120.195 120.400 -0.013 0.000 2.123 239 K HA 0.623 4.942 4.320 -0.001 0.000 0.259 239 K C -0.811 175.778 176.600 -0.019 0.000 0.960 239 K CA -0.680 55.598 56.287 -0.014 0.000 0.872 239 K CB 2.553 35.048 32.500 -0.008 0.000 1.079 239 K HN 0.310 nan 8.250 nan 0.000 0.440 240 I N 2.428 122.984 120.570 -0.023 0.000 2.405 240 I HA 0.164 4.333 4.170 -0.001 0.000 0.280 240 I C 0.809 176.913 176.117 -0.023 0.000 1.027 240 I CA 0.087 61.370 61.300 -0.028 0.000 1.161 240 I CB 1.069 39.045 38.000 -0.040 0.000 1.300 240 I HN 1.007 nan 8.210 nan 0.000 0.463 241 G N 6.060 114.851 108.800 -0.015 0.000 2.591 241 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.298 241 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.298 241 G C 0.650 175.551 174.900 0.001 0.000 1.195 241 G CA 0.382 45.480 45.100 -0.004 0.000 0.989 241 G HN 0.580 nan 8.290 nan 0.000 0.551 242 N N 2.123 120.827 118.700 0.007 0.000 2.398 242 N HA 0.394 5.134 4.740 -0.001 0.000 0.188 242 N C 0.880 176.391 175.510 0.001 0.000 1.122 242 N CA 0.992 54.047 53.050 0.008 0.000 0.866 242 N CB 0.116 38.613 38.487 0.017 0.000 0.970 242 N HN 0.968 nan 8.380 nan 0.000 0.462 243 A N 0.926 123.742 122.820 -0.007 0.000 2.366 243 A HA 0.240 4.559 4.320 -0.001 0.000 0.272 243 A C 0.426 178.001 177.584 -0.014 0.000 1.135 243 A CA -0.502 51.528 52.037 -0.012 0.000 0.804 243 A CB 0.481 19.468 19.000 -0.021 0.000 1.064 243 A HN 0.130 nan 8.150 nan 0.000 0.499 244 K N 2.166 122.558 120.400 -0.013 0.000 2.312 244 K HA 0.431 4.750 4.320 -0.001 0.000 0.287 244 K C -1.041 175.544 176.600 -0.025 0.000 1.062 244 K CA -0.312 55.967 56.287 -0.014 0.000 0.934 244 K CB 0.167 32.663 32.500 -0.007 0.000 1.027 244 K HN 0.702 nan 8.250 nan 0.000 0.478 245 C N 3.416 122.701 119.300 -0.025 0.000 2.667 245 C HA 0.632 5.091 4.460 -0.001 0.000 0.323 245 C C -0.536 174.436 174.990 -0.029 0.000 1.214 245 C CA -0.940 58.058 59.018 -0.033 0.000 1.721 245 C CB 1.495 29.216 27.740 -0.032 0.000 2.275 245 C HN 0.910 nan 8.230 nan 0.000 0.491 246 R N 0.668 121.146 120.500 -0.037 0.000 2.725 246 R HA 0.823 5.163 4.340 -0.001 0.000 0.277 246 R C -1.410 174.894 176.300 0.007 0.000 0.987 246 R CA -0.560 55.529 56.100 -0.018 0.000 0.901 246 R CB 1.972 32.239 30.300 -0.055 0.000 1.207 246 R HN 0.582 nan 8.270 nan 0.000 0.463 250 Q N 2.033 121.717 119.800 -0.192 0.000 2.124 250 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 250 Q C 1.371 177.307 176.000 -0.107 0.000 0.977 250 Q CA 1.692 57.430 55.803 -0.108 0.000 0.850 250 Q CB 0.235 28.934 28.738 -0.065 0.000 0.901 250 Q HN 0.450 nan 8.270 nan 0.000 0.429 251 R N 0.241 120.606 120.500 -0.224 0.000 2.081 251 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 251 R C 1.843 178.084 176.300 -0.099 0.000 1.131 251 R CA 1.641 57.554 56.100 -0.311 0.000 0.960 251 R CB -0.074 29.887 30.300 -0.564 0.000 0.856 251 R HN 0.298 nan 8.270 nan 0.000 0.436 252 D N 0.530 120.881 120.400 -0.082 0.000 2.097 252 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 252 D C 1.712 177.939 176.300 -0.122 0.000 0.989 252 D CA 0.968 54.988 54.000 0.033 0.000 0.827 252 D CB -0.205 40.711 40.800 0.193 0.000 0.966 252 D HN 0.096 nan 8.370 nan 0.000 0.456 253 I N 0.196 120.523 120.570 -0.406 0.000 2.252 253 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 253 I C 2.025 177.976 176.117 -0.276 0.000 1.102 253 I CA 0.908 61.756 61.300 -0.754 0.000 1.385 253 I CB -0.069 37.514 38.000 -0.695 0.000 1.064 253 I HN -0.168 nan 8.210 nan 0.000 0.414 254 V N 1.002 120.858 119.914 -0.097 0.000 2.295 254 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 254 V C 2.183 178.312 176.094 0.058 0.000 1.049 254 V CA 2.250 64.553 62.300 0.006 0.000 1.024 254 V CB -0.979 30.923 31.823 0.132 0.000 0.648 254 V HN 0.402 nan 8.190 nan 0.000 0.447 255 D N -0.581 119.897 120.400 0.130 0.000 2.144 255 D HA -0.182 4.458 4.640 -0.001 0.000 0.199 255 D C 1.837 178.217 176.300 0.133 0.000 0.984 255 D CA 1.276 55.360 54.000 0.140 0.000 0.834 255 D CB -0.301 40.596 40.800 0.161 0.000 0.955 255 D HN 0.500 nan 8.370 nan 0.000 0.465 256 F N 1.203 121.148 119.950 -0.009 0.000 2.206 256 F HA 0.042 4.569 4.527 -0.001 0.000 0.298 256 F C 2.205 178.021 175.800 0.027 0.000 1.090 256 F CA 1.587 59.608 58.000 0.035 0.000 1.323 256 F CB -0.258 38.787 39.000 0.076 0.000 1.028 256 F HN -0.056 nan 8.300 nan 0.000 0.492 257 G N -0.671 108.095 108.800 -0.057 0.000 2.402 257 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 257 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 257 G C 1.617 176.555 174.900 0.062 0.000 1.162 257 G CA 1.249 46.279 45.100 -0.117 0.000 0.777 257 G HN 0.372 nan 8.290 nan 0.000 0.539 258 T N 0.845 115.448 114.554 0.082 0.000 2.635 258 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 258 T C 2.153 176.913 174.700 0.100 0.000 1.040 258 T CA 1.744 63.921 62.100 0.129 0.000 1.156 258 T CB -0.199 68.703 68.868 0.058 0.000 0.863 258 T HN 0.403 nan 8.240 nan 0.000 0.430 259 E N 0.213 120.410 120.200 -0.005 0.000 2.023 259 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 259 E C 1.810 178.348 176.600 -0.103 0.000 1.003 259 E CA 1.583 57.947 56.400 -0.061 0.000 0.809 259 E CB -0.666 28.974 29.700 -0.100 0.000 0.755 259 E HN 0.631 nan 8.360 nan 0.000 0.449 260 W N -0.351 120.657 121.300 -0.487 0.000 2.292 260 W HA -0.277 4.382 4.660 -0.002 0.000 0.304 260 W C 1.788 178.091 176.519 -0.361 0.000 1.228 260 W CA 2.087 59.112 57.345 -0.532 0.000 1.241 260 W CB -0.438 28.552 29.460 -0.784 0.000 1.142 260 W HN 0.162 nan 8.180 nan 0.000 0.520 261 F N -0.255 119.812 119.950 0.195 0.000 2.206 261 F HA -0.026 4.500 4.527 -0.002 0.000 0.298 261 F C 2.487 178.255 175.800 -0.053 0.000 1.090 261 F CA 1.696 59.765 58.000 0.116 0.000 1.323 261 F CB -1.106 37.998 39.000 0.173 0.000 1.028 261 F HN -0.297 nan 8.300 nan 0.000 0.492 262 R N 0.479 121.044 120.500 0.108 0.000 2.096 262 R HA -0.154 4.186 4.340 -0.001 0.000 0.240 262 R C 1.008 177.278 176.300 -0.049 0.000 1.139 262 R CA 1.003 57.118 56.100 0.024 0.000 0.952 262 R CB -0.343 29.958 30.300 0.001 0.000 0.854 262 R HN -0.071 nan 8.270 nan 0.000 0.436 263 K N 0.000 120.315 120.400 -0.142 0.000 2.780 263 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 263 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 263 K CB 0.000 32.281 32.500 -0.365 0.000 1.064 263 K HN 0.000 nan 8.250 nan 0.000 0.543