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 1kpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.727 174.900 -0.289 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.142 0.000 0.502 2 P HA 0.349 nan 4.420 nan 0.000 0.274 2 P C -1.092 175.864 177.300 -0.575 0.000 1.246 2 P CA 0.163 63.102 63.100 -0.268 0.000 0.795 2 P CB 1.081 32.706 31.700 -0.126 0.000 1.006 3 H N -1.098 117.988 119.070 0.026 0.000 2.985 3 H HA 0.484 5.040 4.556 -0.001 0.000 0.360 3 H C -0.279 175.086 175.328 0.062 0.000 1.221 3 H CA -0.499 55.574 56.048 0.042 0.000 1.121 3 H CB 2.190 31.971 29.762 0.033 0.000 1.854 3 H HN 0.524 nan 8.280 nan 0.000 0.551 4 S N 1.027 116.861 115.700 0.223 0.000 2.564 4 S HA 0.530 5.000 4.470 -0.001 0.000 0.274 4 S C -1.459 173.261 174.600 0.199 0.000 1.124 4 S CA -0.889 57.423 58.200 0.186 0.000 0.869 4 S CB 2.347 65.665 63.200 0.198 0.000 1.105 4 S HN 0.348 nan 8.310 nan 0.000 0.472 5 L N 1.860 123.195 121.223 0.187 0.000 2.343 5 L HA 0.696 5.036 4.340 -0.001 0.000 0.278 5 L C -0.729 176.284 176.870 0.238 0.000 0.996 5 L CA -0.284 54.695 54.840 0.231 0.000 0.831 5 L CB 1.141 43.373 42.059 0.288 0.000 1.232 5 L HN 0.891 nan 8.230 nan 0.000 0.413 6 R N 4.118 124.758 120.500 0.234 0.000 2.750 6 R HA 0.576 4.916 4.340 -0.001 0.000 0.281 6 R C -1.724 174.614 176.300 0.065 0.000 0.972 6 R CA -0.663 55.552 56.100 0.191 0.000 0.912 6 R CB 2.191 32.602 30.300 0.186 0.000 1.187 6 R HN 0.485 nan 8.270 nan 0.000 0.464 7 Y N 1.629 122.036 120.300 0.178 0.000 2.331 7 Y HA 0.387 4.937 4.550 -0.001 0.000 0.334 7 Y C -0.796 175.115 175.900 0.018 0.000 0.960 7 Y CA -0.613 57.615 58.100 0.214 0.000 1.130 7 Y CB 1.254 39.831 38.460 0.195 0.000 1.164 7 Y HN 0.409 nan 8.280 nan 0.000 0.458 8 F N 3.237 123.349 119.950 0.270 0.000 2.385 8 F HA 0.566 5.093 4.527 -0.000 0.000 0.360 8 F C -0.245 175.587 175.800 0.053 0.000 1.122 8 F CA -0.986 57.104 58.000 0.150 0.000 1.090 8 F CB 0.947 40.032 39.000 0.143 0.000 1.150 8 F HN 0.066 nan 8.300 nan 0.000 0.472 9 V N 2.705 122.670 119.914 0.085 0.000 2.555 9 V HA 0.634 4.754 4.120 -0.001 0.000 0.302 9 V C -0.313 175.663 176.094 -0.198 0.000 1.038 9 V CA -0.524 61.687 62.300 -0.148 0.000 0.887 9 V CB 2.198 33.874 31.823 -0.246 0.000 0.991 9 V HN 0.784 nan 8.190 nan 0.000 0.434 10 T N 3.503 117.876 114.554 -0.302 0.000 2.928 10 T HA 0.745 5.094 4.350 -0.001 0.000 0.296 10 T C -0.533 174.054 174.700 -0.188 0.000 1.000 10 T CA -0.392 61.598 62.100 -0.183 0.000 0.989 10 T CB 1.703 70.519 68.868 -0.087 0.000 1.005 10 T HN 0.941 nan 8.240 nan 0.000 0.442 11 A N 2.570 125.366 122.820 -0.039 0.000 2.356 11 A HA 0.827 5.147 4.320 -0.001 0.000 0.310 11 A C -0.903 176.761 177.584 0.134 0.000 1.075 11 A CA -0.695 51.422 52.037 0.135 0.000 0.746 11 A CB 1.145 20.306 19.000 0.268 0.000 1.221 11 A HN 0.687 nan 8.150 nan 0.000 0.443 12 V N 2.778 122.767 119.914 0.125 0.000 2.447 12 V HA 0.425 4.545 4.120 -0.001 0.000 0.292 12 V C 0.464 176.621 176.094 0.104 0.000 1.021 12 V CA -0.477 61.882 62.300 0.098 0.000 0.850 12 V CB 1.370 33.222 31.823 0.049 0.000 1.005 12 V HN 1.088 nan 8.190 nan 0.000 0.426 13 S N 4.806 120.579 115.700 0.123 0.000 2.585 13 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 13 S C 0.116 174.757 174.600 0.069 0.000 1.339 13 S CA -0.694 57.574 58.200 0.112 0.000 1.028 13 S CB 0.618 63.910 63.200 0.153 0.000 0.906 13 S HN 0.897 nan 8.310 nan 0.000 0.528 14 R N -0.320 120.215 120.500 0.058 0.000 2.818 14 R HA 0.364 4.703 4.340 -0.001 0.000 0.258 14 R C -3.447 172.874 176.300 0.035 0.000 1.797 14 R CA -1.649 54.471 56.100 0.034 0.000 1.532 14 R CB 0.050 30.365 30.300 0.025 0.000 1.413 14 R HN 0.344 nan 8.270 nan 0.000 0.622 15 P HA 0.034 nan 4.420 nan 0.000 0.264 15 P C 0.949 178.264 177.300 0.025 0.000 1.193 15 P CA 1.377 64.500 63.100 0.038 0.000 0.763 15 P CB 0.929 32.656 31.700 0.045 0.000 0.810 16 G N 2.415 111.230 108.800 0.024 0.000 2.199 16 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 16 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 16 G C 0.384 175.293 174.900 0.015 0.000 0.982 16 G CA 0.073 45.184 45.100 0.017 0.000 0.632 16 G HN 0.513 nan 8.290 nan 0.000 0.529 17 L N 0.223 121.457 121.223 0.018 0.000 3.122 17 L HA 0.554 4.893 4.340 -0.001 0.000 0.274 17 L C 1.388 178.270 176.870 0.020 0.000 1.222 17 L CA 0.209 55.059 54.840 0.016 0.000 1.028 17 L CB 0.211 42.278 42.059 0.013 0.000 1.386 17 L HN 1.137 nan 8.230 nan 0.000 0.578 18 G N 0.417 109.231 108.800 0.024 0.000 2.512 18 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.210 18 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.210 18 G C -0.531 174.391 174.900 0.037 0.000 1.295 18 G CA -0.835 44.281 45.100 0.027 0.000 0.934 18 G HN 0.085 nan 8.290 nan 0.000 0.554 19 E N 1.369 121.594 120.200 0.041 0.000 2.408 19 E HA 0.339 4.688 4.350 -0.001 0.000 0.259 19 E C -1.966 174.676 176.600 0.070 0.000 1.110 19 E CA -0.922 55.511 56.400 0.055 0.000 0.929 19 E CB 0.065 29.799 29.700 0.057 0.000 0.971 19 E HN 0.288 nan 8.360 nan 0.000 0.438 20 P HA 0.036 nan 4.420 nan 0.000 0.268 20 P C -0.213 177.164 177.300 0.129 0.000 1.208 20 P CA -0.110 63.057 63.100 0.112 0.000 0.777 20 P CB 0.436 32.222 31.700 0.143 0.000 0.875 21 R N 1.967 122.535 120.500 0.113 0.000 2.389 21 R HA 0.267 4.606 4.340 -0.001 0.000 0.295 21 R C -1.456 174.949 176.300 0.174 0.000 1.075 21 R CA 0.012 56.175 56.100 0.105 0.000 1.005 21 R CB -0.497 29.831 30.300 0.048 0.000 0.987 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 Y N 5.121 125.462 120.300 0.069 0.000 2.361 22 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 22 Y C -1.194 174.782 175.900 0.127 0.000 0.965 22 Y CA -0.847 57.313 58.100 0.099 0.000 1.091 22 Y CB 1.365 39.925 38.460 0.167 0.000 1.182 22 Y HN 0.595 nan 8.280 nan 0.000 0.450 23 M N 5.182 124.453 119.600 -0.548 0.000 2.446 23 M HA 0.439 4.919 4.480 -0.001 0.000 0.294 23 M C -1.471 174.549 176.300 -0.466 0.000 1.158 23 M CA -0.636 54.453 55.300 -0.352 0.000 0.899 23 M CB 2.902 35.391 32.600 -0.185 0.000 1.687 23 M HN 0.585 nan 8.290 nan 0.000 0.455 24 E N 1.872 121.953 120.200 -0.197 0.000 2.234 24 E HA 0.652 5.002 4.350 -0.001 0.000 0.266 24 E C -1.509 175.085 176.600 -0.010 0.000 0.877 24 E CA -0.857 55.504 56.400 -0.066 0.000 0.758 24 E CB 3.263 33.010 29.700 0.079 0.000 1.170 24 E HN 0.332 nan 8.360 nan 0.000 0.415 25 V N 1.510 121.499 119.914 0.124 0.000 2.525 25 V HA 0.547 4.667 4.120 -0.001 0.000 0.299 25 V C 0.178 176.390 176.094 0.197 0.000 1.034 25 V CA -0.888 61.456 62.300 0.073 0.000 0.863 25 V CB 1.882 33.750 31.823 0.074 0.000 0.999 25 V HN 0.782 nan 8.190 nan 0.000 0.423 26 G N 2.933 111.692 108.800 -0.070 0.000 2.371 26 G HA2 0.661 4.621 3.960 -0.001 0.000 0.326 26 G HA3 0.661 4.621 3.960 -0.001 0.000 0.326 26 G C -1.647 173.248 174.900 -0.009 0.000 1.127 26 G CA -0.312 44.663 45.100 -0.208 0.000 0.885 26 G HN 0.474 nan 8.290 nan 0.000 0.477 27 Y N 0.477 121.004 120.300 0.378 0.000 2.425 27 Y HA 0.461 5.011 4.550 -0.001 0.000 0.344 27 Y C -0.037 176.024 175.900 0.268 0.000 0.969 27 Y CA -0.819 57.550 58.100 0.448 0.000 1.052 27 Y CB 2.751 41.433 38.460 0.370 0.000 1.215 27 Y HN 0.352 nan 8.280 nan 0.000 0.451 28 V N 4.288 124.352 119.914 0.251 0.000 2.370 28 V HA 0.299 4.418 4.120 -0.001 0.000 0.283 28 V C -0.208 176.071 176.094 0.309 0.000 1.023 28 V CA -0.669 61.707 62.300 0.126 0.000 0.857 28 V CB 0.785 32.554 31.823 -0.090 0.000 0.985 28 V HN 0.957 nan 8.190 nan 0.000 0.443 29 D N 3.201 123.776 120.400 0.292 0.000 3.608 29 D HA -0.232 4.408 4.640 -0.001 0.000 0.152 29 D C 0.516 177.004 176.300 0.312 0.000 0.971 29 D CA 1.730 55.897 54.000 0.278 0.000 1.072 29 D CB -0.342 40.639 40.800 0.301 0.000 0.507 29 D HN 0.743 nan 8.370 nan 0.000 0.520 30 D N 0.527 121.115 120.400 0.312 0.000 2.525 30 D HA 0.142 4.781 4.640 -0.001 0.000 0.229 30 D C -0.303 176.381 176.300 0.640 0.000 1.202 30 D CA 0.320 54.527 54.000 0.345 0.000 0.828 30 D CB 0.238 41.111 40.800 0.122 0.000 1.008 30 D HN 0.022 nan 8.370 nan 0.000 0.493 31 T N 0.934 115.879 114.554 0.652 0.000 2.770 31 T HA 0.119 4.468 4.350 -0.001 0.000 0.283 31 T C 0.099 175.038 174.700 0.398 0.000 0.988 31 T CA -0.555 61.880 62.100 0.559 0.000 0.957 31 T CB 2.387 71.559 68.868 0.507 0.000 0.930 31 T HN 0.020 nan 8.240 nan 0.000 0.443 32 E N 2.584 122.842 120.200 0.097 0.000 2.415 32 E HA 0.092 4.442 4.350 -0.001 0.000 0.263 32 E C -0.041 176.526 176.600 -0.056 0.000 0.995 32 E CA -0.013 56.141 56.400 -0.410 0.000 0.915 32 E CB 0.290 29.757 29.700 -0.389 0.000 0.951 32 E HN 0.687 nan 8.360 nan 0.000 0.449 33 F N 4.094 123.867 119.950 -0.295 0.000 2.834 33 F HA 0.243 4.769 4.527 -0.001 0.000 0.332 33 F C -0.667 175.022 175.800 -0.185 0.000 1.056 33 F CA -0.158 57.679 58.000 -0.271 0.000 1.178 33 F CB 0.255 39.098 39.000 -0.262 0.000 1.037 33 F HN 0.140 nan 8.300 nan 0.000 0.580 34 V N -0.579 118.897 119.914 -0.729 0.000 3.178 34 V HA 0.748 4.868 4.120 -0.001 0.000 0.302 34 V C -1.044 174.857 176.094 -0.321 0.000 1.262 34 V CA -1.085 60.965 62.300 -0.417 0.000 1.030 34 V CB 1.885 33.535 31.823 -0.288 0.000 1.074 34 V HN 0.542 nan 8.190 nan 0.000 0.438 35 R N 1.683 121.992 120.500 -0.319 0.000 2.634 35 R HA 0.672 5.012 4.340 -0.001 0.000 0.263 35 R C -2.710 173.299 176.300 -0.485 0.000 1.060 35 R CA -0.531 55.347 56.100 -0.370 0.000 0.898 35 R CB 2.480 32.628 30.300 -0.252 0.000 1.253 35 R HN 0.938 nan 8.270 nan 0.000 0.461 36 F N 2.630 122.229 119.950 -0.585 0.000 2.547 36 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 36 F C -1.517 174.148 175.800 -0.226 0.000 1.121 36 F CA -0.502 57.252 58.000 -0.410 0.000 0.911 36 F CB 1.975 40.743 39.000 -0.386 0.000 1.179 36 F HN 0.499 nan 8.300 nan 0.000 0.443 37 D N 2.698 122.650 120.400 -0.747 0.000 2.686 37 D HA 0.168 4.808 4.640 -0.001 0.000 0.249 37 D C 0.475 176.413 176.300 -0.603 0.000 1.260 37 D CA -0.015 53.703 54.000 -0.469 0.000 0.910 37 D CB 2.094 42.717 40.800 -0.295 0.000 1.323 37 D HN 0.524 nan 8.370 nan 0.000 0.561 38 S N 2.444 117.978 115.700 -0.277 0.000 2.442 38 S HA -0.164 4.306 4.470 -0.001 0.000 0.236 38 S C 0.931 175.472 174.600 -0.099 0.000 1.007 38 S CA 0.865 59.010 58.200 -0.093 0.000 0.965 38 S CB 0.061 63.383 63.200 0.203 0.000 0.773 38 S HN 0.373 nan 8.310 nan 0.000 0.504 39 D N 1.901 122.234 120.400 -0.111 0.000 2.340 39 D HA 0.449 5.088 4.640 -0.001 0.000 0.220 39 D C 0.755 176.993 176.300 -0.104 0.000 1.039 39 D CA 0.410 54.362 54.000 -0.079 0.000 0.866 39 D CB 0.158 40.924 40.800 -0.057 0.000 0.913 39 D HN 0.614 nan 8.370 nan 0.000 0.523 40 A N 0.519 123.243 122.820 -0.161 0.000 2.406 40 A HA 0.119 4.438 4.320 -0.001 0.000 0.243 40 A C 1.330 178.849 177.584 -0.109 0.000 1.082 40 A CA -0.231 51.715 52.037 -0.151 0.000 0.786 40 A CB 0.555 19.427 19.000 -0.213 0.000 1.029 40 A HN -0.111 nan 8.150 nan 0.000 0.495 41 E N 0.669 120.818 120.200 -0.085 0.000 2.049 41 E HA -0.172 4.178 4.350 -0.001 0.000 0.198 41 E C 0.667 177.237 176.600 -0.051 0.000 1.007 41 E CA 2.242 58.607 56.400 -0.058 0.000 0.809 41 E CB -0.144 29.525 29.700 -0.052 0.000 0.749 41 E HN 0.769 nan 8.360 nan 0.000 0.450 42 N N 0.214 118.878 118.700 -0.059 0.000 2.776 42 N HA 0.196 4.936 4.740 -0.001 0.000 0.245 42 N C -2.957 172.518 175.510 -0.059 0.000 1.121 42 N CA -2.130 50.898 53.050 -0.038 0.000 0.852 42 N CB 0.976 39.450 38.487 -0.022 0.000 1.142 42 N HN -0.256 nan 8.380 nan 0.000 0.514 43 P HA 0.161 nan 4.420 nan 0.000 0.267 43 P C -0.615 176.677 177.300 -0.013 0.000 1.209 43 P CA 0.244 63.205 63.100 -0.231 0.000 0.763 43 P CB 0.364 31.894 31.700 -0.284 0.000 0.816 44 R N 1.657 122.135 120.500 -0.036 0.000 2.692 44 R HA 0.409 4.749 4.340 -0.001 0.000 0.269 44 R C -1.303 175.204 176.300 0.344 0.000 1.030 44 R CA -1.016 55.248 56.100 0.273 0.000 0.882 44 R CB 0.556 30.947 30.300 0.151 0.000 1.250 44 R HN 0.159 nan 8.270 nan 0.000 0.465 45 Y N 1.275 121.823 120.300 0.413 0.000 2.511 45 Y HA 0.130 4.680 4.550 -0.000 0.000 0.332 45 Y C 0.007 176.042 175.900 0.225 0.000 1.177 45 Y CA 1.117 59.446 58.100 0.381 0.000 1.422 45 Y CB 0.989 39.686 38.460 0.394 0.000 1.271 45 Y HN 0.503 nan 8.280 nan 0.000 0.550 46 E N 6.184 126.455 120.200 0.118 0.000 2.343 46 E HA 0.328 4.677 4.350 -0.001 0.000 0.270 46 E C -2.705 173.775 176.600 -0.200 0.000 0.895 46 E CA -2.465 53.800 56.400 -0.225 0.000 0.767 46 E CB 1.943 31.504 29.700 -0.231 0.000 1.248 46 E HN 0.312 nan 8.360 nan 0.000 0.440 47 P HA 0.147 nan 4.420 nan 0.000 0.275 47 P C -0.217 176.955 177.300 -0.213 0.000 1.227 47 P CA -0.281 62.703 63.100 -0.193 0.000 0.781 47 P CB 1.116 32.653 31.700 -0.273 0.000 0.906 48 R N 0.841 121.217 120.500 -0.207 0.000 2.487 48 R HA 0.422 4.761 4.340 -0.001 0.000 0.272 48 R C 0.359 176.540 176.300 -0.198 0.000 0.928 48 R CA -0.142 55.839 56.100 -0.198 0.000 1.077 48 R CB 0.689 30.867 30.300 -0.204 0.000 1.265 48 R HN 0.530 nan 8.270 nan 0.000 0.537 49 A N 0.688 123.328 122.820 -0.300 0.000 2.386 49 A HA 0.516 4.836 4.320 -0.001 0.000 0.311 49 A C 0.761 178.063 177.584 -0.470 0.000 1.068 49 A CA -0.589 51.206 52.037 -0.403 0.000 0.743 49 A CB 2.095 20.707 19.000 -0.647 0.000 1.258 49 A HN -0.021 nan 8.150 nan 0.000 0.429 50 R N 1.555 121.895 120.500 -0.267 0.000 2.105 50 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 50 R C 1.710 177.972 176.300 -0.063 0.000 1.135 50 R CA 2.854 58.887 56.100 -0.113 0.000 0.967 50 R CB -0.373 29.930 30.300 0.004 0.000 0.861 50 R HN 0.940 nan 8.270 nan 0.000 0.442 51 W N -1.087 120.253 121.300 0.067 0.000 2.421 51 W HA -0.091 4.569 4.660 -0.000 0.000 0.270 51 W C 0.784 177.376 176.519 0.120 0.000 1.233 51 W CA 0.186 57.579 57.345 0.080 0.000 1.226 51 W CB -0.756 28.742 29.460 0.064 0.000 1.121 51 W HN 0.015 nan 8.180 nan 0.000 0.579 52 M N 2.267 121.729 119.600 -0.230 0.000 2.632 52 M HA -0.127 4.353 4.480 -0.001 0.000 0.256 52 M C 1.992 178.415 176.300 0.205 0.000 1.080 52 M CA 1.317 56.611 55.300 -0.010 0.000 1.084 52 M CB -1.246 31.302 32.600 -0.088 0.000 1.439 52 M HN 0.322 nan 8.290 nan 0.000 0.509 53 E N -0.157 120.122 120.200 0.131 0.000 2.401 53 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 53 E C 1.255 177.965 176.600 0.184 0.000 1.023 53 E CA 0.841 57.330 56.400 0.148 0.000 0.859 53 E CB -0.337 29.413 29.700 0.084 0.000 0.780 53 E HN 0.594 nan 8.360 nan 0.000 0.523 54 Q N 0.436 120.355 119.800 0.197 0.000 2.435 54 Q HA 0.017 4.357 4.340 -0.001 0.000 0.207 54 Q C 0.035 176.124 176.000 0.149 0.000 0.956 54 Q CA 0.394 56.302 55.803 0.175 0.000 0.917 54 Q CB 0.309 29.165 28.738 0.197 0.000 0.997 54 Q HN 0.258 nan 8.270 nan 0.000 0.497 55 E N 0.403 120.680 120.200 0.128 0.000 2.313 55 E HA 0.282 4.632 4.350 -0.001 0.000 0.272 55 E C 0.098 176.800 176.600 0.171 0.000 1.038 55 E CA -0.124 56.283 56.400 0.011 0.000 0.863 55 E CB 1.180 30.552 29.700 -0.547 0.000 1.060 55 E HN 0.175 nan 8.360 nan 0.000 0.402 56 G N 1.687 110.582 108.800 0.158 0.000 2.588 56 G HA2 0.214 4.173 3.960 -0.001 0.000 0.281 56 G HA3 0.214 4.173 3.960 -0.001 0.000 0.281 56 G C -1.538 173.546 174.900 0.306 0.000 1.236 56 G CA -0.910 44.319 45.100 0.215 0.000 0.969 56 G HN 0.298 nan 8.290 nan 0.000 0.504 57 P HA -0.101 nan 4.420 nan 0.000 0.220 57 P C 1.231 178.696 177.300 0.276 0.000 1.148 57 P CA 1.152 64.459 63.100 0.346 0.000 0.803 57 P CB 0.271 32.099 31.700 0.213 0.000 0.782 58 E N -0.908 119.404 120.200 0.186 0.000 2.110 58 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 58 E C 2.066 178.715 176.600 0.082 0.000 0.988 58 E CA 0.604 57.079 56.400 0.125 0.000 0.804 58 E CB -0.543 29.219 29.700 0.104 0.000 0.745 58 E HN 0.133 nan 8.360 nan 0.000 0.458 59 Y N -0.168 120.079 120.300 -0.089 0.000 2.097 59 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 59 Y C 1.622 177.299 175.900 -0.372 0.000 1.152 59 Y CA 2.356 60.269 58.100 -0.312 0.000 1.136 59 Y CB -0.593 37.562 38.460 -0.510 0.000 0.975 59 Y HN 0.135 nan 8.280 nan 0.000 0.498 60 W N 0.341 121.781 121.300 0.233 0.000 2.358 60 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 60 W C 2.476 179.008 176.519 0.022 0.000 1.208 60 W CA 1.205 58.629 57.345 0.133 0.000 1.274 60 W CB -0.551 29.022 29.460 0.189 0.000 1.138 60 W HN 0.116 nan 8.180 nan 0.000 0.515 61 E N 0.994 121.320 120.200 0.210 0.000 2.077 61 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 61 E C 2.022 178.619 176.600 -0.005 0.000 0.989 61 E CA 1.557 58.025 56.400 0.112 0.000 0.800 61 E CB -0.207 29.552 29.700 0.098 0.000 0.746 61 E HN 0.158 nan 8.360 nan 0.000 0.452 62 R N 0.075 120.513 120.500 -0.104 0.000 2.066 62 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 62 R C 2.277 178.395 176.300 -0.303 0.000 1.131 62 R CA 1.394 57.375 56.100 -0.198 0.000 0.955 62 R CB -0.226 29.922 30.300 -0.253 0.000 0.851 62 R HN 0.177 nan 8.270 nan 0.000 0.432 63 E N 0.056 119.975 120.200 -0.467 0.000 2.110 63 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 63 E C 2.007 178.405 176.600 -0.336 0.000 0.988 63 E CA 1.404 57.404 56.400 -0.667 0.000 0.804 63 E CB -0.305 28.724 29.700 -1.119 0.000 0.745 63 E HN 0.285 nan 8.360 nan 0.000 0.458 64 T N 1.702 116.234 114.554 -0.035 0.000 2.746 64 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 64 T C 1.949 176.651 174.700 0.004 0.000 1.039 64 T CA 1.263 63.447 62.100 0.141 0.000 1.142 64 T CB -0.112 68.896 68.868 0.233 0.000 0.866 64 T HN 0.227 nan 8.240 nan 0.000 0.444 65 Q N 0.578 120.354 119.800 -0.040 0.000 2.084 65 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 65 Q C 2.471 178.401 176.000 -0.116 0.000 0.978 65 Q CA 1.192 56.958 55.803 -0.061 0.000 0.844 65 Q CB -0.113 28.590 28.738 -0.059 0.000 0.898 65 Q HN 0.474 nan 8.270 nan 0.000 0.426 66 K N 0.417 120.715 120.400 -0.170 0.000 2.032 66 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 66 K C 2.172 178.658 176.600 -0.191 0.000 1.048 66 K CA 1.222 57.391 56.287 -0.196 0.000 0.927 66 K CB -0.258 32.078 32.500 -0.273 0.000 0.712 66 K HN 0.139 nan 8.250 nan 0.000 0.441 67 A N 2.106 124.788 122.820 -0.230 0.000 1.908 67 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 67 A C 1.966 179.292 177.584 -0.430 0.000 1.181 67 A CA 1.654 53.471 52.037 -0.365 0.000 0.627 67 A CB -0.358 18.157 19.000 -0.808 0.000 0.818 67 A HN 0.226 nan 8.150 nan 0.000 0.445 68 K N -0.926 119.291 120.400 -0.305 0.000 2.057 68 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 68 K C 2.135 178.647 176.600 -0.146 0.000 1.049 68 K CA 1.115 57.311 56.287 -0.151 0.000 0.931 68 K CB -0.451 32.033 32.500 -0.026 0.000 0.714 68 K HN 0.487 nan 8.250 nan 0.000 0.440 69 G N 1.635 110.351 108.800 -0.140 0.000 2.418 69 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 69 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 69 G C 1.309 176.118 174.900 -0.152 0.000 1.158 69 G CA 0.699 45.723 45.100 -0.125 0.000 0.771 69 G HN 0.201 nan 8.290 nan 0.000 0.545 70 N N 0.595 119.197 118.700 -0.164 0.000 2.120 70 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 70 N C 2.001 177.336 175.510 -0.292 0.000 1.024 70 N CA 1.252 54.242 53.050 -0.101 0.000 0.852 70 N CB -0.477 38.059 38.487 0.083 0.000 1.003 70 N HN 0.613 nan 8.380 nan 0.000 0.424 71 E N 0.700 120.501 120.200 -0.664 0.000 2.070 71 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 71 E C 1.498 177.926 176.600 -0.287 0.000 1.004 71 E CA 1.223 57.130 56.400 -0.822 0.000 0.805 71 E CB 0.148 29.588 29.700 -0.435 0.000 0.744 71 E HN 0.241 nan 8.360 nan 0.000 0.451 72 Q N 0.109 119.801 119.800 -0.179 0.000 2.119 72 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 72 Q C 2.492 178.428 176.000 -0.107 0.000 0.972 72 Q CA 1.691 57.433 55.803 -0.102 0.000 0.847 72 Q CB -0.463 28.226 28.738 -0.082 0.000 0.903 72 Q HN 0.414 nan 8.270 nan 0.000 0.433 73 S N -0.143 115.463 115.700 -0.155 0.000 2.382 73 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 73 S C 1.921 176.350 174.600 -0.285 0.000 1.027 73 S CA 0.837 58.901 58.200 -0.226 0.000 0.991 73 S CB -0.661 62.369 63.200 -0.283 0.000 0.823 73 S HN 0.250 nan 8.310 nan 0.000 0.469 74 F N 2.031 121.934 119.950 -0.080 0.000 2.234 74 F HA 0.188 4.715 4.527 -0.001 0.000 0.299 74 F C 2.820 178.618 175.800 -0.003 0.000 1.087 74 F CA 1.007 59.007 58.000 -0.001 0.000 1.340 74 F CB -0.295 38.756 39.000 0.084 0.000 1.031 74 F HN 0.152 nan 8.300 nan 0.000 0.500 75 R N 0.481 121.036 120.500 0.092 0.000 2.073 75 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 75 R C 2.099 178.405 176.300 0.010 0.000 1.134 75 R CA 1.621 57.756 56.100 0.058 0.000 0.952 75 R CB -0.536 29.779 30.300 0.025 0.000 0.850 75 R HN 0.155 nan 8.270 nan 0.000 0.433 76 V N 1.778 121.670 119.914 -0.038 0.000 2.287 76 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 76 V C 1.737 177.770 176.094 -0.102 0.000 1.053 76 V CA 2.148 64.405 62.300 -0.072 0.000 1.027 76 V CB -0.546 31.223 31.823 -0.090 0.000 0.646 76 V HN 0.389 nan 8.190 nan 0.000 0.447 77 D N 0.134 120.470 120.400 -0.107 0.000 2.123 77 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 77 D C 2.126 178.341 176.300 -0.140 0.000 0.992 77 D CA 1.294 55.209 54.000 -0.142 0.000 0.833 77 D CB -0.328 40.420 40.800 -0.086 0.000 0.954 77 D HN 0.355 nan 8.370 nan 0.000 0.455 78 L N 0.300 121.511 121.223 -0.020 0.000 2.046 78 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 78 L C 2.680 179.516 176.870 -0.058 0.000 1.077 78 L CA 1.064 55.913 54.840 0.015 0.000 0.747 78 L CB -0.311 41.818 42.059 0.116 0.000 0.896 78 L HN -0.024 nan 8.230 nan 0.000 0.432 79 R N -0.322 120.139 120.500 -0.065 0.000 2.073 79 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 79 R C 2.239 178.434 176.300 -0.175 0.000 1.134 79 R CA 2.116 58.164 56.100 -0.086 0.000 0.952 79 R CB -0.380 29.883 30.300 -0.063 0.000 0.850 79 R HN 0.275 nan 8.270 nan 0.000 0.433 80 T N 1.751 116.145 114.554 -0.268 0.000 2.665 80 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 80 T C 1.664 175.953 174.700 -0.684 0.000 1.035 80 T CA 1.243 63.057 62.100 -0.477 0.000 1.151 80 T CB -0.162 68.377 68.868 -0.548 0.000 0.862 80 T HN 0.076 nan 8.240 nan 0.000 0.438 81 L N 0.704 121.577 121.223 -0.583 0.000 2.141 81 L HA 0.095 4.435 4.340 -0.001 0.000 0.209 81 L C 2.283 179.049 176.870 -0.173 0.000 1.094 81 L CA 1.138 55.677 54.840 -0.501 0.000 0.763 81 L CB -1.120 40.481 42.059 -0.763 0.000 0.908 81 L HN 0.303 nan 8.230 nan 0.000 0.437 82 L N -1.146 119.988 121.223 -0.149 0.000 2.081 82 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 82 L C 2.463 179.331 176.870 -0.002 0.000 1.080 82 L CA 1.461 56.274 54.840 -0.045 0.000 0.754 82 L CB -1.227 40.809 42.059 -0.038 0.000 0.893 82 L HN 0.412 nan 8.230 nan 0.000 0.433 83 G N -1.248 107.514 108.800 -0.064 0.000 2.394 83 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.214 83 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.214 83 G C 1.348 176.301 174.900 0.088 0.000 1.176 83 G CA 0.253 45.351 45.100 -0.003 0.000 0.786 83 G HN 0.182 nan 8.290 nan 0.000 0.533 84 Y N -0.149 120.072 120.300 -0.132 0.000 2.224 84 Y HA -0.014 4.536 4.550 -0.001 0.000 0.289 84 Y C 2.151 177.868 175.900 -0.304 0.000 1.146 84 Y CA 0.114 58.054 58.100 -0.267 0.000 1.182 84 Y CB -0.740 37.461 38.460 -0.431 0.000 0.983 84 Y HN 0.306 nan 8.280 nan 0.000 0.524 85 Y N -0.399 119.984 120.300 0.140 0.000 2.457 85 Y HA 0.124 4.674 4.550 -0.000 0.000 0.263 85 Y C 0.900 176.849 175.900 0.081 0.000 1.164 85 Y CA -0.241 57.928 58.100 0.116 0.000 1.274 85 Y CB -0.336 38.219 38.460 0.158 0.000 1.097 85 Y HN 0.058 nan 8.280 nan 0.000 0.523 86 N N 1.708 120.506 118.700 0.163 0.000 2.714 86 N HA -0.240 4.500 4.740 -0.001 0.000 0.253 86 N C -0.900 174.682 175.510 0.119 0.000 1.024 86 N CA 0.593 53.709 53.050 0.111 0.000 0.726 86 N CB -0.889 37.651 38.487 0.088 0.000 0.908 86 N HN 0.502 nan 8.380 nan 0.000 0.542 87 Q N -0.394 119.477 119.800 0.119 0.000 2.248 87 Q HA 0.523 4.863 4.340 -0.001 0.000 0.263 87 Q C 0.259 176.317 176.000 0.096 0.000 1.007 87 Q CA -0.658 55.214 55.803 0.115 0.000 0.877 87 Q CB 1.340 30.135 28.738 0.094 0.000 1.315 87 Q HN 0.488 nan 8.270 nan 0.000 0.454 88 S N 0.186 115.957 115.700 0.117 0.000 2.603 88 S HA 0.160 4.629 4.470 -0.001 0.000 0.268 88 S C 0.405 175.076 174.600 0.118 0.000 1.317 88 S CA -0.471 57.788 58.200 0.099 0.000 1.012 88 S CB 0.818 64.070 63.200 0.087 0.000 0.926 88 S HN 0.592 nan 8.310 nan 0.000 0.539 89 K N 1.359 121.810 120.400 0.085 0.000 2.525 89 K HA 0.083 4.403 4.320 -0.001 0.000 0.192 89 K C 1.678 178.330 176.600 0.086 0.000 1.029 89 K CA 0.606 56.944 56.287 0.085 0.000 1.029 89 K CB -0.307 32.225 32.500 0.055 0.000 0.814 89 K HN 0.813 nan 8.250 nan 0.000 0.503 90 G N 0.996 109.844 108.800 0.080 0.000 2.744 90 G HA2 0.012 3.972 3.960 -0.001 0.000 0.211 90 G HA3 0.012 3.972 3.960 -0.001 0.000 0.211 90 G C 0.574 175.498 174.900 0.041 0.000 1.146 90 G CA -0.060 45.072 45.100 0.054 0.000 0.787 90 G HN 0.268 nan 8.290 nan 0.000 0.534 91 G N -0.096 108.742 108.800 0.062 0.000 2.425 91 G HA2 0.417 4.377 3.960 -0.001 0.000 0.302 91 G HA3 0.417 4.377 3.960 -0.001 0.000 0.302 91 G C -0.350 174.487 174.900 -0.104 0.000 1.159 91 G CA -0.093 44.978 45.100 -0.047 0.000 0.865 91 G HN 0.162 nan 8.290 nan 0.000 0.515 92 S N 0.336 115.902 115.700 -0.223 0.000 2.537 92 S HA 0.470 4.939 4.470 -0.001 0.000 0.275 92 S C -0.335 173.983 174.600 -0.469 0.000 1.272 92 S CA -0.654 57.434 58.200 -0.186 0.000 1.050 92 S CB 0.128 63.262 63.200 -0.110 0.000 0.961 92 S HN 0.579 nan 8.310 nan 0.000 0.496 93 H N 1.739 120.807 119.070 -0.003 0.000 2.894 93 H HA 0.473 5.029 4.556 -0.000 0.000 0.368 93 H C -0.801 174.525 175.328 -0.003 0.000 1.181 93 H CA -0.679 55.333 56.048 -0.060 0.000 1.146 93 H CB 1.952 31.711 29.762 -0.004 0.000 1.839 93 H HN 0.514 nan 8.280 nan 0.000 0.557 94 T N 2.327 116.921 114.554 0.066 0.000 2.881 94 T HA 0.451 4.801 4.350 -0.001 0.000 0.290 94 T C 0.253 175.070 174.700 0.195 0.000 1.000 94 T CA -0.583 61.576 62.100 0.097 0.000 0.978 94 T CB 1.103 69.982 68.868 0.019 0.000 0.997 94 T HN 0.287 nan 8.240 nan 0.000 0.443 95 I N 2.985 123.699 120.570 0.240 0.000 2.404 95 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 95 I C -0.064 176.139 176.117 0.143 0.000 0.992 95 I CA -0.743 60.722 61.300 0.276 0.000 1.149 95 I CB 1.772 39.988 38.000 0.360 0.000 1.315 95 I HN 0.442 nan 8.210 nan 0.000 0.446 96 Q N 4.843 124.734 119.800 0.151 0.000 2.375 96 Q HA 0.747 5.086 4.340 -0.001 0.000 0.271 96 Q C -1.467 174.571 176.000 0.063 0.000 1.074 96 Q CA -0.808 55.042 55.803 0.079 0.000 0.808 96 Q CB 3.466 32.267 28.738 0.104 0.000 1.327 96 Q HN 0.396 nan 8.270 nan 0.000 0.441 97 V N 1.998 121.890 119.914 -0.037 0.000 2.841 97 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 97 V C -1.222 174.830 176.094 -0.071 0.000 1.090 97 V CA -0.856 61.360 62.300 -0.141 0.000 0.930 97 V CB 1.959 33.587 31.823 -0.325 0.000 1.014 97 V HN 0.683 nan 8.190 nan 0.000 0.425 98 I N 2.939 123.469 120.570 -0.067 0.000 2.436 98 I HA 0.792 4.962 4.170 -0.001 0.000 0.289 98 I C -0.265 175.882 176.117 0.049 0.000 1.010 98 I CA 0.378 61.605 61.300 -0.122 0.000 1.098 98 I CB 2.022 39.891 38.000 -0.217 0.000 1.266 98 I HN 0.659 nan 8.210 nan 0.000 0.434 99 S N 4.620 120.372 115.700 0.088 0.000 2.526 99 S HA 1.005 5.475 4.470 -0.001 0.000 0.293 99 S C -0.350 174.357 174.600 0.178 0.000 1.092 99 S CA -0.482 57.829 58.200 0.185 0.000 0.980 99 S CB 1.760 65.057 63.200 0.161 0.000 1.048 99 S HN 1.092 nan 8.310 nan 0.000 0.483 100 G N 0.073 108.829 108.800 -0.074 0.000 2.466 100 G HA2 0.560 4.520 3.960 -0.001 0.000 0.291 100 G HA3 0.560 4.520 3.960 -0.001 0.000 0.291 100 G C -1.167 173.357 174.900 -0.627 0.000 1.460 100 G CA -0.271 44.684 45.100 -0.242 0.000 0.791 100 G HN 1.283 nan 8.290 nan 0.000 0.505 101 c N -0.978 117.441 118.600 -0.302 0.000 2.898 101 c HA 0.956 5.525 4.570 -0.001 0.000 0.304 101 c C -0.660 173.386 174.090 -0.074 0.000 1.237 101 c CA -1.066 55.120 56.329 -0.238 0.000 1.529 101 c CB 1.337 43.766 42.510 -0.134 0.000 2.021 101 c HN 0.912 nan 8.230 nan 0.000 0.474 102 E N 0.851 121.038 120.200 -0.023 0.000 2.293 102 E HA 0.661 5.010 4.350 -0.001 0.000 0.270 102 E C -0.756 175.866 176.600 0.037 0.000 0.879 102 E CA -0.714 55.719 56.400 0.055 0.000 0.756 102 E CB 2.485 32.251 29.700 0.110 0.000 1.208 102 E HN 0.888 nan 8.360 nan 0.000 0.428 103 V N -0.932 119.015 119.914 0.055 0.000 2.960 103 V HA 0.880 5.000 4.120 -0.001 0.000 0.315 103 V C 0.383 176.503 176.094 0.044 0.000 1.087 103 V CA -0.615 61.710 62.300 0.042 0.000 0.982 103 V CB 1.533 33.381 31.823 0.042 0.000 1.039 103 V HN 0.716 nan 8.190 nan 0.000 0.437 104 G N 1.119 109.935 108.800 0.027 0.000 2.535 104 G HA2 0.395 4.355 3.960 -0.001 0.000 0.282 104 G HA3 0.395 4.355 3.960 -0.001 0.000 0.282 104 G C 0.770 175.697 174.900 0.044 0.000 1.350 104 G CA 0.096 45.206 45.100 0.015 0.000 1.039 104 G HN 1.058 nan 8.290 nan 0.000 0.509 105 S N 0.164 115.881 115.700 0.027 0.000 2.474 105 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 105 S C 1.609 176.238 174.600 0.048 0.000 0.997 105 S CA 1.408 59.643 58.200 0.058 0.000 0.949 105 S CB -0.129 63.089 63.200 0.029 0.000 0.766 105 S HN 0.771 nan 8.310 nan 0.000 0.517 106 D N 0.360 120.775 120.400 0.024 0.000 2.340 106 D HA 0.221 4.861 4.640 -0.001 0.000 0.220 106 D C 1.285 177.587 176.300 0.003 0.000 1.039 106 D CA 0.630 54.635 54.000 0.009 0.000 0.866 106 D CB -0.626 40.174 40.800 0.000 0.000 0.913 106 D HN 0.349 nan 8.370 nan 0.000 0.523 107 G N 0.314 109.124 108.800 0.016 0.000 2.179 107 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 107 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 107 G C 0.250 175.145 174.900 -0.008 0.000 0.977 107 G CA -0.032 45.068 45.100 0.001 0.000 0.641 107 G HN 0.469 nan 8.290 nan 0.000 0.533 108 R N -0.346 120.151 120.500 -0.004 0.000 2.410 108 R HA 0.549 4.888 4.340 -0.001 0.000 0.288 108 R C 0.529 176.825 176.300 -0.006 0.000 1.051 108 R CA -0.890 55.204 56.100 -0.011 0.000 1.021 108 R CB 1.075 31.368 30.300 -0.011 0.000 1.032 108 R HN 0.236 nan 8.270 nan 0.000 0.481 109 L N 3.331 124.545 121.223 -0.015 0.000 2.578 109 L HA -0.098 4.241 4.340 -0.001 0.000 0.279 109 L C 0.328 177.196 176.870 -0.003 0.000 1.227 109 L CA 0.979 55.811 54.840 -0.014 0.000 0.900 109 L CB 0.291 42.335 42.059 -0.026 0.000 1.144 109 L HN 0.704 nan 8.230 nan 0.000 0.496 110 L N 4.628 125.855 121.223 0.007 0.000 2.362 110 L HA 0.292 4.632 4.340 -0.001 0.000 0.204 110 L C 0.586 177.472 176.870 0.028 0.000 1.060 110 L CA 0.142 54.992 54.840 0.017 0.000 0.827 110 L CB -0.085 41.989 42.059 0.025 0.000 1.027 110 L HN 0.799 nan 8.230 nan 0.000 0.474 111 R N -1.065 119.456 120.500 0.034 0.000 2.690 111 R HA 0.622 4.961 4.340 -0.001 0.000 0.269 111 R C -1.127 175.170 176.300 -0.005 0.000 1.037 111 R CA -0.704 55.429 56.100 0.055 0.000 0.877 111 R CB 1.033 31.414 30.300 0.134 0.000 1.255 111 R HN -0.102 nan 8.270 nan 0.000 0.467 112 G N 0.814 109.605 108.800 -0.015 0.000 2.574 112 G HA2 0.756 4.715 3.960 -0.001 0.000 0.299 112 G HA3 0.756 4.715 3.960 -0.001 0.000 0.299 112 G C -1.781 173.096 174.900 -0.040 0.000 1.298 112 G CA -0.904 44.091 45.100 -0.174 0.000 0.952 112 G HN 0.647 nan 8.290 nan 0.000 0.477 113 Y N -1.990 118.361 120.300 0.084 0.000 2.624 113 Y HA 0.782 5.332 4.550 -0.001 0.000 0.334 113 Y C -0.881 175.098 175.900 0.132 0.000 1.155 113 Y CA -1.449 56.707 58.100 0.093 0.000 1.046 113 Y CB 1.708 40.214 38.460 0.076 0.000 1.316 113 Y HN 0.643 nan 8.280 nan 0.000 0.457 114 Q N 1.775 121.804 119.800 0.382 0.000 2.280 114 Q HA 0.495 4.834 4.340 -0.001 0.000 0.259 114 Q C -2.075 174.189 176.000 0.440 0.000 0.964 114 Q CA -0.555 55.470 55.803 0.371 0.000 0.844 114 Q CB 2.199 31.168 28.738 0.384 0.000 1.334 114 Q HN 0.893 nan 8.270 nan 0.000 0.423 115 Q N 2.451 122.455 119.800 0.339 0.000 2.359 115 Q HA 0.458 4.798 4.340 -0.001 0.000 0.274 115 Q C -1.623 174.572 176.000 0.326 0.000 1.074 115 Q CA -0.743 55.298 55.803 0.396 0.000 0.810 115 Q CB 2.291 31.182 28.738 0.255 0.000 1.342 115 Q HN 0.511 nan 8.270 nan 0.000 0.427 116 Y N 0.109 120.612 120.300 0.338 0.000 2.446 116 Y HA 0.781 5.331 4.550 -0.001 0.000 0.338 116 Y C -0.148 175.945 175.900 0.322 0.000 1.055 116 Y CA -0.866 57.439 58.100 0.341 0.000 1.101 116 Y CB 2.106 40.816 38.460 0.416 0.000 1.221 116 Y HN 0.691 nan 8.280 nan 0.000 0.460 117 A N 1.874 124.943 122.820 0.416 0.000 2.475 117 A HA 0.703 5.023 4.320 -0.001 0.000 0.301 117 A C -2.433 175.365 177.584 0.355 0.000 1.059 117 A CA -0.707 51.542 52.037 0.353 0.000 0.710 117 A CB 1.298 20.439 19.000 0.234 0.000 1.288 117 A HN 0.624 nan 8.150 nan 0.000 0.408 118 Y N 1.208 121.608 120.300 0.167 0.000 2.350 118 Y HA 0.444 4.993 4.550 -0.000 0.000 0.338 118 Y C -0.248 175.683 175.900 0.053 0.000 0.961 118 Y CA -1.010 57.134 58.100 0.074 0.000 1.100 118 Y CB 1.197 39.665 38.460 0.013 0.000 1.179 118 Y HN 0.885 nan 8.280 nan 0.000 0.454 119 D N 4.421 124.639 120.400 -0.303 0.000 2.751 119 D HA -0.188 4.452 4.640 -0.001 0.000 0.233 119 D C 1.179 177.418 176.300 -0.101 0.000 1.149 119 D CA 1.952 55.779 54.000 -0.288 0.000 0.682 119 D CB -1.170 39.344 40.800 -0.476 0.000 1.068 119 D HN 1.271 nan 8.370 nan 0.000 0.429 120 G N -1.887 106.908 108.800 -0.010 0.000 2.162 120 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 120 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 120 G C 0.448 175.381 174.900 0.055 0.000 0.976 120 G CA 0.438 45.554 45.100 0.026 0.000 0.655 120 G HN 0.626 nan 8.290 nan 0.000 0.533 121 C N 0.838 120.189 119.300 0.086 0.000 2.507 121 C HA 0.596 5.056 4.460 -0.001 0.000 0.319 121 C C 0.179 175.284 174.990 0.192 0.000 1.208 121 C CA -1.335 57.752 59.018 0.115 0.000 1.619 121 C CB 1.453 29.252 27.740 0.098 0.000 2.230 121 C HN 0.457 nan 8.230 nan 0.000 0.492 122 D N 0.688 121.193 120.400 0.175 0.000 2.571 122 D HA -0.002 4.638 4.640 -0.001 0.000 0.231 122 D C -0.036 176.433 176.300 0.281 0.000 1.133 122 D CA 0.712 54.841 54.000 0.215 0.000 0.862 122 D CB 0.500 41.390 40.800 0.151 0.000 1.179 122 D HN 0.730 nan 8.370 nan 0.000 0.474 123 Y N 2.530 122.952 120.300 0.205 0.000 2.808 123 Y HA 0.393 4.943 4.550 -0.001 0.000 0.244 123 Y C 0.200 176.169 175.900 0.115 0.000 1.033 123 Y CA -0.015 58.197 58.100 0.187 0.000 1.415 123 Y CB 0.657 39.259 38.460 0.238 0.000 1.420 123 Y HN 0.422 nan 8.280 nan 0.000 0.484 124 I N 0.602 121.340 120.570 0.280 0.000 2.913 124 I HA 0.676 4.845 4.170 -0.001 0.000 0.302 124 I C -1.839 174.528 176.117 0.417 0.000 1.246 124 I CA -1.076 60.318 61.300 0.157 0.000 1.010 124 I CB 2.185 40.119 38.000 -0.111 0.000 1.259 124 I HN 0.203 nan 8.210 nan 0.000 0.434 125 A N 5.664 128.742 122.820 0.429 0.000 2.520 125 A HA 0.632 4.952 4.320 -0.001 0.000 0.298 125 A C -1.738 176.166 177.584 0.533 0.000 1.051 125 A CA -0.517 51.818 52.037 0.497 0.000 0.690 125 A CB 1.619 20.808 19.000 0.316 0.000 1.281 125 A HN 0.624 nan 8.150 nan 0.000 0.402 126 L N 2.049 123.554 121.223 0.471 0.000 2.410 126 L HA 0.241 4.581 4.340 -0.001 0.000 0.273 126 L C 0.234 177.136 176.870 0.054 0.000 1.152 126 L CA 0.085 54.965 54.840 0.066 0.000 0.855 126 L CB 0.063 42.070 42.059 -0.087 0.000 1.129 126 L HN 0.720 nan 8.230 nan 0.000 0.463 127 N N 3.218 121.895 118.700 -0.040 0.000 2.399 127 N HA 0.013 4.752 4.740 -0.001 0.000 0.250 127 N C 0.811 176.317 175.510 -0.007 0.000 1.272 127 N CA -0.161 52.887 53.050 -0.002 0.000 0.928 127 N CB 0.495 38.971 38.487 -0.019 0.000 1.158 127 N HN 0.634 nan 8.380 nan 0.000 0.463 128 E N 0.130 120.341 120.200 0.019 0.000 2.209 128 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 128 E C 0.504 177.105 176.600 0.002 0.000 0.993 128 E CA 1.216 57.633 56.400 0.027 0.000 0.819 128 E CB -0.011 29.706 29.700 0.030 0.000 0.745 128 E HN 0.575 nan 8.360 nan 0.000 0.477 129 D N 0.193 120.582 120.400 -0.020 0.000 2.348 129 D HA -0.154 4.485 4.640 -0.001 0.000 0.216 129 D C 1.053 177.319 176.300 -0.057 0.000 0.970 129 D CA 0.338 54.319 54.000 -0.032 0.000 0.889 129 D CB -0.371 40.409 40.800 -0.034 0.000 0.912 129 D HN 0.209 nan 8.370 nan 0.000 0.524 130 L N -1.886 119.285 121.223 -0.086 0.000 4.232 130 L HA -0.314 4.026 4.340 -0.001 0.000 0.415 130 L C 1.140 177.906 176.870 -0.173 0.000 1.168 130 L CA 0.976 55.740 54.840 -0.127 0.000 0.966 130 L CB -1.770 40.247 42.059 -0.070 0.000 2.052 130 L HN 0.175 nan 8.230 nan 0.000 0.887 131 K N -0.733 119.558 120.400 -0.182 0.000 2.424 131 K HA 0.177 4.497 4.320 -0.001 0.000 0.198 131 K C 0.896 177.359 176.600 -0.228 0.000 1.190 131 K CA 1.146 57.336 56.287 -0.162 0.000 0.935 131 K CB 0.914 33.368 32.500 -0.078 0.000 1.087 131 K HN 0.517 nan 8.250 nan 0.000 0.524 132 T N -1.956 112.438 114.554 -0.267 0.000 2.887 132 T HA 0.523 4.873 4.350 -0.001 0.000 0.292 132 T C -1.207 173.285 174.700 -0.347 0.000 1.087 132 T CA -0.944 61.013 62.100 -0.238 0.000 1.009 132 T CB 1.173 70.026 68.868 -0.025 0.000 1.203 132 T HN 0.070 nan 8.240 nan 0.000 0.518 133 W N 0.034 121.395 121.300 0.100 0.000 2.578 133 W HA 0.656 5.316 4.660 -0.001 0.000 0.346 133 W C 0.223 176.768 176.519 0.044 0.000 1.075 133 W CA -0.730 56.678 57.345 0.105 0.000 1.233 133 W CB 1.741 31.278 29.460 0.128 0.000 1.358 133 W HN 0.745 nan 8.180 nan 0.000 0.574 134 T N 1.258 115.986 114.554 0.290 0.000 2.812 134 T HA 0.711 5.061 4.350 -0.001 0.000 0.282 134 T C -0.839 173.908 174.700 0.078 0.000 0.990 134 T CA -0.498 61.686 62.100 0.139 0.000 0.960 134 T CB 0.396 69.324 68.868 0.100 0.000 0.948 134 T HN 0.542 nan 8.240 nan 0.000 0.438 135 A N 3.137 125.937 122.820 -0.033 0.000 2.292 135 A HA 0.763 5.082 4.320 -0.001 0.000 0.319 135 A C 1.240 178.746 177.584 -0.129 0.000 1.206 135 A CA -0.187 51.754 52.037 -0.160 0.000 0.835 135 A CB 0.763 19.596 19.000 -0.279 0.000 1.164 135 A HN 1.086 nan 8.150 nan 0.000 0.505 136 A N 1.964 124.700 122.820 -0.141 0.000 2.016 136 A HA 0.334 4.654 4.320 -0.001 0.000 0.217 136 A C 0.657 178.206 177.584 -0.060 0.000 1.162 136 A CA 1.687 53.689 52.037 -0.057 0.000 0.662 136 A CB -0.314 18.690 19.000 0.008 0.000 0.812 136 A HN 0.952 nan 8.150 nan 0.000 0.450 137 D N -4.282 116.041 120.400 -0.129 0.000 2.759 137 D HA 0.331 4.971 4.640 -0.001 0.000 0.321 137 D C 0.355 176.542 176.300 -0.188 0.000 1.267 137 D CA -0.657 53.288 54.000 -0.091 0.000 0.933 137 D CB -0.040 40.777 40.800 0.029 0.000 1.431 137 D HN -0.103 nan 8.370 nan 0.000 0.504 138 M N -0.071 119.429 119.600 -0.167 0.000 2.394 138 M HA 0.102 4.582 4.480 -0.001 0.000 0.264 138 M C 1.801 177.884 176.300 -0.361 0.000 1.073 138 M CA 1.264 56.425 55.300 -0.231 0.000 1.111 138 M CB -0.177 32.321 32.600 -0.170 0.000 1.401 138 M HN 0.609 nan 8.290 nan 0.000 0.448 139 A N 0.472 123.050 122.820 -0.404 0.000 1.873 139 A HA -0.045 4.275 4.320 -0.001 0.000 0.215 139 A C 2.311 179.580 177.584 -0.525 0.000 1.186 139 A CA 1.815 53.526 52.037 -0.544 0.000 0.616 139 A CB -0.905 17.752 19.000 -0.571 0.000 0.823 139 A HN 0.468 nan 8.150 nan 0.000 0.442 140 A N -0.903 121.512 122.820 -0.674 0.000 2.070 140 A HA 0.010 4.330 4.320 -0.001 0.000 0.220 140 A C 2.035 179.225 177.584 -0.657 0.000 1.159 140 A CA 1.585 53.033 52.037 -0.983 0.000 0.656 140 A CB -0.489 17.770 19.000 -1.235 0.000 0.800 140 A HN 0.572 nan 8.150 nan 0.000 0.453 141 L N -0.145 120.756 121.223 -0.537 0.000 2.141 141 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 141 L C 2.117 178.618 176.870 -0.615 0.000 1.094 141 L CA 1.428 55.939 54.840 -0.548 0.000 0.763 141 L CB -0.395 41.413 42.059 -0.418 0.000 0.908 141 L HN 0.443 nan 8.230 nan 0.000 0.437 142 I N -1.301 118.950 120.570 -0.532 0.000 2.179 142 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 142 I C 2.183 178.041 176.117 -0.431 0.000 1.088 142 I CA 1.649 62.673 61.300 -0.460 0.000 1.357 142 I CB -0.758 36.828 38.000 -0.690 0.000 1.051 142 I HN 0.215 nan 8.210 nan 0.000 0.409 143 T N 0.592 114.828 114.554 -0.531 0.000 2.708 143 T HA -0.243 4.107 4.350 -0.001 0.000 0.266 143 T C 1.920 176.064 174.700 -0.927 0.000 1.037 143 T CA 1.604 63.240 62.100 -0.774 0.000 1.146 143 T CB -0.229 68.119 68.868 -0.867 0.000 0.865 143 T HN 0.301 nan 8.240 nan 0.000 0.435 144 K N 0.296 120.250 120.400 -0.743 0.000 2.044 144 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 144 K C 2.086 178.547 176.600 -0.233 0.000 1.049 144 K CA 1.797 57.770 56.287 -0.522 0.000 0.927 144 K CB -0.249 32.014 32.500 -0.394 0.000 0.713 144 K HN 0.586 nan 8.250 nan 0.000 0.443 145 H N -0.181 118.769 119.070 -0.200 0.000 2.353 145 H HA -0.057 4.499 4.556 -0.001 0.000 0.300 145 H C 2.107 177.395 175.328 -0.067 0.000 1.090 145 H CA 1.422 57.409 56.048 -0.101 0.000 1.327 145 H CB 0.188 29.882 29.762 -0.113 0.000 1.383 145 H HN 0.196 nan 8.280 nan 0.000 0.508 146 K N 0.132 120.525 120.400 -0.012 0.000 2.032 146 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 146 K C 1.815 178.523 176.600 0.180 0.000 1.048 146 K CA 1.471 57.779 56.287 0.035 0.000 0.927 146 K CB -0.096 32.388 32.500 -0.025 0.000 0.712 146 K HN 0.355 nan 8.250 nan 0.000 0.441 147 W N 1.684 122.905 121.300 -0.133 0.000 2.402 147 W HA -0.050 4.610 4.660 -0.001 0.000 0.286 147 W C 1.777 178.330 176.519 0.056 0.000 1.221 147 W CA 0.515 57.778 57.345 -0.136 0.000 1.257 147 W CB -0.671 28.492 29.460 -0.494 0.000 1.120 147 W HN 0.238 nan 8.180 nan 0.000 0.551 148 E N -0.252 120.134 120.200 0.310 0.000 2.047 148 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 148 E C 2.126 178.840 176.600 0.189 0.000 0.987 148 E CA 1.023 57.596 56.400 0.287 0.000 0.799 148 E CB -0.295 29.562 29.700 0.262 0.000 0.752 148 E HN 0.137 nan 8.360 nan 0.000 0.449 149 Q N -0.148 119.739 119.800 0.145 0.000 2.226 149 Q HA -0.076 4.264 4.340 -0.001 0.000 0.204 149 Q C 1.859 177.914 176.000 0.092 0.000 0.975 149 Q CA 1.203 57.062 55.803 0.095 0.000 0.866 149 Q CB -0.013 28.763 28.738 0.064 0.000 0.915 149 Q HN 0.213 nan 8.270 nan 0.000 0.440 150 A N -0.435 122.455 122.820 0.117 0.000 2.251 150 A HA 0.337 4.657 4.320 -0.001 0.000 0.209 150 A C 1.330 178.965 177.584 0.084 0.000 1.187 150 A CA 0.762 52.852 52.037 0.088 0.000 0.823 150 A CB -0.089 18.962 19.000 0.084 0.000 0.846 150 A HN 0.367 nan 8.150 nan 0.000 0.486 151 G N 0.081 108.954 108.800 0.121 0.000 2.246 151 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.273 151 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.273 151 G C 0.476 175.450 174.900 0.122 0.000 1.055 151 G CA 0.541 45.713 45.100 0.119 0.000 0.851 151 G HN 0.457 nan 8.290 nan 0.000 0.500 152 E N -0.261 120.037 120.200 0.163 0.000 2.150 152 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 152 E C 2.801 179.532 176.600 0.219 0.000 0.985 152 E CA 1.214 57.676 56.400 0.103 0.000 0.814 152 E CB -0.511 29.124 29.700 -0.108 0.000 0.752 152 E HN 0.866 nan 8.360 nan 0.000 0.466 153 A N 1.561 124.592 122.820 0.352 0.000 1.908 153 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 153 A C 2.143 179.748 177.584 0.035 0.000 1.181 153 A CA 1.775 53.884 52.037 0.119 0.000 0.627 153 A CB -0.510 18.427 19.000 -0.106 0.000 0.818 153 A HN 0.279 nan 8.150 nan 0.000 0.445 154 E N -0.425 119.809 120.200 0.056 0.000 2.077 154 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 154 E C 2.281 178.903 176.600 0.037 0.000 0.989 154 E CA 1.209 57.628 56.400 0.032 0.000 0.800 154 E CB -0.060 29.662 29.700 0.036 0.000 0.746 154 E HN 0.624 nan 8.360 nan 0.000 0.452 155 R N -0.072 120.455 120.500 0.045 0.000 2.092 155 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 155 R C 2.466 178.805 176.300 0.066 0.000 1.119 155 R CA 0.926 57.051 56.100 0.041 0.000 0.970 155 R CB -0.297 30.012 30.300 0.015 0.000 0.864 155 R HN 0.186 nan 8.270 nan 0.000 0.440 156 L N 1.275 122.540 121.223 0.070 0.000 2.056 156 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 156 L C 2.350 179.291 176.870 0.118 0.000 1.078 156 L CA 1.682 56.585 54.840 0.105 0.000 0.749 156 L CB -0.487 41.643 42.059 0.119 0.000 0.901 156 L HN 0.000 nan 8.230 nan 0.000 0.433 157 R N -0.474 120.053 120.500 0.046 0.000 2.091 157 R HA -0.186 4.154 4.340 -0.001 0.000 0.238 157 R C 2.107 178.426 176.300 0.032 0.000 1.136 157 R CA 1.523 57.633 56.100 0.018 0.000 0.959 157 R CB -0.376 29.914 30.300 -0.018 0.000 0.856 157 R HN 0.513 nan 8.270 nan 0.000 0.437 158 A N -0.036 122.813 122.820 0.049 0.000 1.933 158 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 158 A C 1.982 179.602 177.584 0.061 0.000 1.175 158 A CA 1.307 53.370 52.037 0.043 0.000 0.628 158 A CB -0.819 18.210 19.000 0.048 0.000 0.814 158 A HN 0.638 nan 8.150 nan 0.000 0.444 159 Y N 0.571 120.872 120.300 0.002 0.000 2.114 159 Y HA -0.174 4.376 4.550 -0.001 0.000 0.284 159 Y C 1.936 177.845 175.900 0.015 0.000 1.143 159 Y CA 2.005 60.111 58.100 0.009 0.000 1.135 159 Y CB -0.336 38.121 38.460 -0.005 0.000 0.980 159 Y HN 0.206 nan 8.280 nan 0.000 0.499 160 L N -0.001 121.192 121.223 -0.049 0.000 2.056 160 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 160 L C 2.302 179.074 176.870 -0.163 0.000 1.078 160 L CA 1.857 56.613 54.840 -0.140 0.000 0.749 160 L CB -0.513 41.544 42.059 -0.005 0.000 0.901 160 L HN 0.277 nan 8.230 nan 0.000 0.433 161 E N -0.492 119.651 120.200 -0.096 0.000 2.230 161 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 161 E C 1.825 178.374 176.600 -0.086 0.000 0.987 161 E CA 0.650 57.004 56.400 -0.077 0.000 0.841 161 E CB 0.087 29.760 29.700 -0.044 0.000 0.783 161 E HN 0.536 nan 8.360 nan 0.000 0.481 162 G N 0.566 109.307 108.800 -0.099 0.000 2.543 162 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.221 162 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.221 162 G C 1.440 176.281 174.900 -0.098 0.000 1.902 162 G CA 0.499 45.553 45.100 -0.077 0.000 0.838 162 G HN 0.052 nan 8.290 nan 0.000 0.650 163 T N 0.520 115.018 114.554 -0.094 0.000 2.653 163 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 163 T C 2.307 176.977 174.700 -0.049 0.000 1.035 163 T CA 1.635 63.738 62.100 0.004 0.000 1.154 163 T CB -0.799 68.097 68.868 0.048 0.000 0.862 163 T HN 0.361 nan 8.240 nan 0.000 0.441 164 c N 1.137 119.457 118.600 -0.468 0.000 2.413 164 c HA -0.071 4.499 4.570 -0.001 0.000 0.276 164 c C 2.813 176.855 174.090 -0.080 0.000 1.236 164 c CA 0.742 56.857 56.329 -0.356 0.000 1.735 164 c CB -1.295 40.855 42.510 -0.600 0.000 2.031 164 c HN 0.413 nan 8.230 nan 0.000 0.474 165 V N 0.777 120.623 119.914 -0.113 0.000 2.295 165 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 165 V C 2.426 178.476 176.094 -0.073 0.000 1.049 165 V CA 2.496 64.754 62.300 -0.068 0.000 1.024 165 V CB -0.849 30.929 31.823 -0.076 0.000 0.648 165 V HN 0.605 nan 8.190 nan 0.000 0.447 166 E N -1.218 118.926 120.200 -0.093 0.000 2.077 166 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 166 E C 2.049 178.474 176.600 -0.291 0.000 0.989 166 E CA 1.761 58.050 56.400 -0.186 0.000 0.800 166 E CB -0.222 29.353 29.700 -0.208 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.649 121.812 121.300 -0.228 0.000 2.418 167 W HA -0.090 4.570 4.660 -0.000 0.000 0.292 167 W C 2.169 178.305 176.519 -0.638 0.000 1.213 167 W CA 0.150 57.231 57.345 -0.439 0.000 1.283 167 W CB -0.433 28.859 29.460 -0.281 0.000 1.119 167 W HN 0.118 nan 8.180 nan 0.000 0.542 168 L N 1.262 122.450 121.223 -0.058 0.000 2.012 168 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 168 L C 2.260 179.072 176.870 -0.097 0.000 1.073 168 L CA 1.943 56.789 54.840 0.010 0.000 0.748 168 L CB -0.911 41.194 42.059 0.076 0.000 0.891 168 L HN -0.055 nan 8.230 nan 0.000 0.431 169 R N -0.850 119.568 120.500 -0.136 0.000 2.091 169 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 169 R C 2.475 178.660 176.300 -0.192 0.000 1.136 169 R CA 1.725 57.734 56.100 -0.151 0.000 0.959 169 R CB -0.495 29.720 30.300 -0.142 0.000 0.856 169 R HN 0.402 nan 8.270 nan 0.000 0.437 170 R N 0.096 120.430 120.500 -0.276 0.000 2.083 170 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 170 R C 1.791 178.019 176.300 -0.121 0.000 1.137 170 R CA 1.688 57.626 56.100 -0.270 0.000 0.951 170 R CB -0.243 29.783 30.300 -0.456 0.000 0.851 170 R HN 0.208 nan 8.270 nan 0.000 0.434 171 Y N 0.900 121.184 120.300 -0.025 0.000 2.181 171 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 171 Y C 2.201 177.820 175.900 -0.468 0.000 1.146 171 Y CA 0.920 58.932 58.100 -0.147 0.000 1.164 171 Y CB -0.738 37.682 38.460 -0.066 0.000 0.982 171 Y HN 0.049 nan 8.280 nan 0.000 0.515 172 L N -0.036 121.056 121.223 -0.218 0.000 2.083 172 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 172 L C 2.564 179.267 176.870 -0.279 0.000 1.083 172 L CA 1.664 56.309 54.840 -0.324 0.000 0.752 172 L CB -0.514 41.358 42.059 -0.311 0.000 0.899 172 L HN 0.162 nan 8.230 nan 0.000 0.433 173 K N 0.274 120.556 120.400 -0.198 0.000 1.984 173 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 173 K C 1.981 178.498 176.600 -0.138 0.000 1.046 173 K CA 1.658 57.856 56.287 -0.147 0.000 0.934 173 K CB 0.010 32.441 32.500 -0.114 0.000 0.717 173 K HN 0.213 nan 8.250 nan 0.000 0.438 174 N N 0.062 118.699 118.700 -0.105 0.000 2.120 174 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 174 N C 1.442 176.882 175.510 -0.116 0.000 1.024 174 N CA 1.539 54.580 53.050 -0.016 0.000 0.852 174 N CB -0.406 38.181 38.487 0.166 0.000 1.003 174 N HN 0.384 nan 8.380 nan 0.000 0.424 175 G N 0.941 109.431 108.800 -0.516 0.000 3.448 175 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.261 175 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.261 175 G C 1.154 175.704 174.900 -0.583 0.000 1.173 175 G CA -0.202 44.321 45.100 -0.961 0.000 0.835 175 G HN 0.344 nan 8.290 nan 0.000 0.534 176 N N 1.901 120.406 118.700 -0.324 0.000 2.091 176 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 176 N C 2.153 177.581 175.510 -0.136 0.000 1.021 176 N CA 1.708 54.633 53.050 -0.209 0.000 0.862 176 N CB -0.667 37.740 38.487 -0.134 0.000 1.018 176 N HN 0.196 nan 8.380 nan 0.000 0.429 177 A N 0.020 122.781 122.820 -0.097 0.000 1.978 177 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 177 A C 2.309 179.862 177.584 -0.051 0.000 1.170 177 A CA 2.083 54.094 52.037 -0.044 0.000 0.636 177 A CB -0.888 18.108 19.000 -0.007 0.000 0.810 177 A HN 0.528 nan 8.150 nan 0.000 0.448 178 T N -0.364 114.139 114.554 -0.087 0.000 2.925 178 T HA 0.129 4.479 4.350 -0.001 0.000 0.245 178 T C 1.781 176.390 174.700 -0.152 0.000 1.025 178 T CA 1.068 63.111 62.100 -0.095 0.000 1.149 178 T CB -0.252 68.653 68.868 0.062 0.000 0.866 178 T HN 0.314 nan 8.240 nan 0.000 0.437 179 L N 0.599 121.735 121.223 -0.145 0.000 2.179 179 L HA 0.198 4.538 4.340 -0.001 0.000 0.208 179 L C 1.743 178.691 176.870 0.129 0.000 1.096 179 L CA 0.909 55.744 54.840 -0.008 0.000 0.779 179 L CB -0.273 41.660 42.059 -0.211 0.000 0.922 179 L HN 0.200 nan 8.230 nan 0.000 0.443 180 L N -0.171 121.071 121.223 0.031 0.000 2.667 180 L HA 0.158 4.498 4.340 -0.001 0.000 0.232 180 L C 1.137 178.087 176.870 0.134 0.000 1.138 180 L CA -0.273 54.620 54.840 0.088 0.000 0.921 180 L CB -0.254 41.803 42.059 -0.004 0.000 1.180 180 L HN 0.270 nan 8.230 nan 0.000 0.487 181 R N -0.186 120.401 120.500 0.145 0.000 2.649 181 R HA 0.386 4.725 4.340 -0.001 0.000 0.270 181 R C -0.748 175.731 176.300 0.299 0.000 1.105 181 R CA -0.196 55.998 56.100 0.158 0.000 1.193 181 R CB 0.606 30.950 30.300 0.074 0.000 1.120 181 R HN -0.205 nan 8.270 nan 0.000 0.561 182 T N 1.330 116.038 114.554 0.256 0.000 2.840 182 T HA 0.230 4.580 4.350 -0.001 0.000 0.287 182 T C -1.532 173.343 174.700 0.293 0.000 0.991 182 T CA -0.745 61.546 62.100 0.319 0.000 0.964 182 T CB 1.274 70.283 68.868 0.235 0.000 0.954 182 T HN 0.505 nan 8.240 nan 0.000 0.438 183 D N 2.500 123.121 120.400 0.369 0.000 2.381 183 D HA 0.308 4.947 4.640 -0.001 0.000 0.235 183 D C 0.303 176.735 176.300 0.220 0.000 1.068 183 D CA -0.311 53.845 54.000 0.261 0.000 0.832 183 D CB 1.530 42.482 40.800 0.253 0.000 1.101 183 D HN 0.551 nan 8.370 nan 0.000 0.515 184 S N 2.308 118.092 115.700 0.140 0.000 2.549 184 S HA 0.373 4.843 4.470 -0.001 0.000 0.279 184 S C -2.452 172.161 174.600 0.022 0.000 1.321 184 S CA -1.063 57.171 58.200 0.057 0.000 1.054 184 S CB 0.787 64.032 63.200 0.074 0.000 0.899 184 S HN 0.077 nan 8.310 nan 0.000 0.497 185 P HA 0.263 nan 4.420 nan 0.000 0.269 185 P C -0.805 176.536 177.300 0.068 0.000 1.209 185 P CA -0.284 62.841 63.100 0.042 0.000 0.776 185 P CB 0.317 31.924 31.700 -0.155 0.000 0.876 186 K N 1.533 122.014 120.400 0.135 0.000 2.244 186 K HA 0.739 5.058 4.320 -0.001 0.000 0.260 186 K C -0.554 176.149 176.600 0.172 0.000 0.951 186 K CA -0.692 55.668 56.287 0.122 0.000 0.826 186 K CB 1.924 34.496 32.500 0.120 0.000 1.108 186 K HN 0.444 nan 8.250 nan 0.000 0.433 187 A N 2.850 125.755 122.820 0.142 0.000 2.356 187 A HA 0.686 5.005 4.320 -0.001 0.000 0.323 187 A C -1.099 176.634 177.584 0.248 0.000 1.119 187 A CA -0.599 51.534 52.037 0.161 0.000 0.790 187 A CB 0.877 19.907 19.000 0.050 0.000 1.273 187 A HN 0.946 nan 8.150 nan 0.000 0.452 188 H N -1.460 117.721 119.070 0.184 0.000 3.014 188 H HA 0.682 5.238 4.556 -0.001 0.000 0.337 188 H C -2.256 173.263 175.328 0.317 0.000 1.320 188 H CA -0.848 55.318 56.048 0.196 0.000 1.128 188 H CB 0.862 30.711 29.762 0.145 0.000 1.862 188 H HN 0.494 nan 8.280 nan 0.000 0.536 189 V N 1.986 122.154 119.914 0.424 0.000 2.540 189 V HA 0.408 4.527 4.120 -0.001 0.000 0.302 189 V C 0.415 176.861 176.094 0.587 0.000 1.035 189 V CA -0.295 62.290 62.300 0.475 0.000 0.873 189 V CB 1.588 33.733 31.823 0.537 0.000 0.992 189 V HN 1.039 nan 8.190 nan 0.000 0.428 190 T N 0.406 115.229 114.554 0.449 0.000 2.952 190 T HA 0.619 4.969 4.350 -0.001 0.000 0.286 190 T C -0.769 173.836 174.700 -0.159 0.000 1.024 190 T CA -0.633 61.616 62.100 0.248 0.000 1.029 190 T CB 1.996 71.022 68.868 0.264 0.000 1.094 190 T HN 0.739 nan 8.240 nan 0.000 0.515 191 H N 0.548 119.160 119.070 -0.764 0.000 2.667 191 H HA 0.395 4.951 4.556 -0.001 0.000 0.353 191 H C -1.458 173.278 175.328 -0.987 0.000 1.072 191 H CA -0.543 54.871 56.048 -1.055 0.000 1.214 191 H CB 1.423 29.949 29.762 -2.062 0.000 1.600 191 H HN 0.771 nan 8.280 nan 0.000 0.527 192 H N 2.375 121.231 119.070 -0.358 0.000 2.856 192 H HA 0.157 4.713 4.556 -0.000 0.000 0.355 192 H C -0.051 175.150 175.328 -0.212 0.000 1.079 192 H CA -0.514 55.433 56.048 -0.167 0.000 1.240 192 H CB 2.054 31.719 29.762 -0.162 0.000 1.701 192 H HN 0.675 nan 8.280 nan 0.000 0.527 193 S N 3.557 119.280 115.700 0.038 0.000 2.593 193 S HA 0.592 5.062 4.470 -0.001 0.000 0.269 193 S C 0.287 174.868 174.600 -0.031 0.000 1.334 193 S CA -0.567 57.630 58.200 -0.005 0.000 1.015 193 S CB 1.498 64.721 63.200 0.039 0.000 0.912 193 S HN 0.626 nan 8.310 nan 0.000 0.541 194 R N 0.507 120.977 120.500 -0.051 0.000 2.799 194 R HA 0.586 4.926 4.340 -0.001 0.000 0.270 194 R C -2.937 173.340 176.300 -0.039 0.000 1.010 194 R CA -2.003 54.065 56.100 -0.053 0.000 0.916 194 R CB 0.785 31.036 30.300 -0.081 0.000 1.228 194 R HN 0.441 nan 8.270 nan 0.000 0.469 195 P HA 0.088 nan 4.420 nan 0.000 0.273 195 P C -0.934 176.349 177.300 -0.030 0.000 1.250 195 P CA -0.184 62.901 63.100 -0.025 0.000 0.793 195 P CB 0.363 32.049 31.700 -0.022 0.000 1.011 196 E N -0.525 119.662 120.200 -0.022 0.000 2.513 196 E HA -0.220 4.130 4.350 -0.001 0.000 0.257 196 E C -0.690 175.895 176.600 -0.026 0.000 1.098 196 E CA 0.316 56.702 56.400 -0.023 0.000 0.752 196 E CB -1.847 27.837 29.700 -0.026 0.000 1.324 196 E HN 0.530 nan 8.360 nan 0.000 0.403 197 D N -0.475 119.912 120.400 -0.021 0.000 2.701 197 D HA -0.202 4.438 4.640 -0.001 0.000 0.235 197 D C -0.071 176.206 176.300 -0.039 0.000 1.155 197 D CA 1.596 55.584 54.000 -0.019 0.000 0.649 197 D CB -0.551 40.245 40.800 -0.008 0.000 1.050 197 D HN 0.433 nan 8.370 nan 0.000 0.425 198 K N -0.634 119.729 120.400 -0.062 0.000 2.340 198 K HA 0.734 5.054 4.320 -0.001 0.000 0.244 198 K C -0.207 176.303 176.600 -0.150 0.000 0.973 198 K CA -0.901 55.324 56.287 -0.104 0.000 0.828 198 K CB 2.813 35.251 32.500 -0.103 0.000 1.226 198 K HN -0.167 nan 8.250 nan 0.000 0.437 199 V N 0.993 120.764 119.914 -0.239 0.000 2.789 199 V HA 0.297 4.416 4.120 -0.001 0.000 0.311 199 V C -0.640 175.198 176.094 -0.426 0.000 1.073 199 V CA -0.819 61.260 62.300 -0.369 0.000 0.921 199 V CB 2.322 33.830 31.823 -0.524 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.426 200 T N 5.714 120.021 114.554 -0.411 0.000 2.744 200 T HA 0.597 4.947 4.350 -0.001 0.000 0.291 200 T C -0.390 174.036 174.700 -0.457 0.000 0.957 200 T CA -0.139 61.744 62.100 -0.362 0.000 1.002 200 T CB 0.341 69.086 68.868 -0.204 0.000 0.919 200 T HN 0.333 nan 8.240 nan 0.000 0.468 201 L N 3.940 124.862 121.223 -0.501 0.000 2.296 201 L HA 0.588 4.928 4.340 -0.001 0.000 0.286 201 L C 0.355 177.125 176.870 -0.167 0.000 1.023 201 L CA -0.783 53.798 54.840 -0.431 0.000 0.812 201 L CB 1.498 43.140 42.059 -0.696 0.000 1.223 201 L HN 0.397 nan 8.230 nan 0.000 0.421 202 R N 2.674 123.216 120.500 0.071 0.000 2.393 202 R HA 0.426 4.766 4.340 -0.001 0.000 0.315 202 R C -1.282 175.193 176.300 0.292 0.000 0.952 202 R CA -0.417 55.757 56.100 0.124 0.000 0.842 202 R CB 1.634 31.830 30.300 -0.174 0.000 1.163 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.563 125.382 118.600 0.365 0.000 2.273 203 c HA 0.526 5.095 4.570 -0.001 0.000 0.328 203 c C -0.920 173.176 174.090 0.010 0.000 1.275 203 c CA -0.631 55.788 56.329 0.150 0.000 1.704 203 c CB -0.562 41.846 42.510 -0.170 0.000 2.326 203 c HN 0.883 nan 8.230 nan 0.000 0.517 204 W N 4.295 125.555 121.300 -0.067 0.000 2.496 204 W HA 0.614 5.273 4.660 -0.001 0.000 0.327 204 W C 0.017 176.529 176.519 -0.012 0.000 1.086 204 W CA -0.363 56.947 57.345 -0.059 0.000 1.222 204 W CB 1.410 30.618 29.460 -0.419 0.000 1.304 204 W HN 0.894 nan 8.180 nan 0.000 0.547 205 A N 4.591 127.637 122.820 0.376 0.000 2.319 205 A HA 0.873 5.193 4.320 -0.001 0.000 0.310 205 A C -1.310 176.608 177.584 0.556 0.000 1.152 205 A CA -0.610 51.633 52.037 0.343 0.000 0.783 205 A CB 0.609 19.704 19.000 0.157 0.000 1.184 205 A HN 0.675 nan 8.150 nan 0.000 0.474 206 L N 1.222 122.720 121.223 0.459 0.000 2.333 206 L HA 0.760 5.099 4.340 -0.001 0.000 0.263 206 L C 1.190 178.236 176.870 0.294 0.000 1.014 206 L CA -0.423 54.631 54.840 0.355 0.000 0.820 206 L CB 1.899 44.113 42.059 0.258 0.000 1.352 206 L HN 1.227 nan 8.230 nan 0.000 0.421 207 G N 1.396 110.263 108.800 0.112 0.000 2.198 207 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 207 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 207 G C -0.312 174.663 174.900 0.124 0.000 1.025 207 G CA 0.648 45.791 45.100 0.072 0.000 0.769 207 G HN 0.575 nan 8.290 nan 0.000 0.507 208 F N -1.629 118.394 119.950 0.121 0.000 2.440 208 F HA 0.880 5.407 4.527 -0.001 0.000 0.328 208 F C -0.270 175.745 175.800 0.359 0.000 1.070 208 F CA -2.720 55.331 58.000 0.086 0.000 1.011 208 F CB 1.280 40.142 39.000 -0.230 0.000 1.226 208 F HN 0.136 nan 8.300 nan 0.000 0.491 209 Y N 2.539 123.132 120.300 0.488 0.000 2.436 209 Y HA 0.451 5.001 4.550 -0.001 0.000 0.327 209 Y C -2.862 173.363 175.900 0.541 0.000 1.138 209 Y CA -2.277 56.130 58.100 0.512 0.000 1.042 209 Y CB 2.331 40.988 38.460 0.329 0.000 1.302 209 Y HN 0.521 nan 8.280 nan 0.000 0.439 210 P HA 0.192 nan 4.420 nan 0.000 0.286 210 P C -0.139 177.113 177.300 -0.080 0.000 1.293 210 P CA 0.437 63.131 63.100 -0.677 0.000 0.770 210 P CB 0.921 32.314 31.700 -0.512 0.000 1.206 211 A N -0.912 121.656 122.820 -0.420 0.000 2.014 211 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 211 A C 0.992 178.559 177.584 -0.029 0.000 1.163 211 A CA 1.042 52.796 52.037 -0.472 0.000 0.652 211 A CB -1.283 17.018 19.000 -1.166 0.000 0.808 211 A HN 0.539 nan 8.150 nan 0.000 0.449 212 D N -0.323 120.009 120.400 -0.113 0.000 2.450 212 D HA 0.393 5.033 4.640 -0.001 0.000 0.247 212 D C -0.452 175.816 176.300 -0.054 0.000 1.162 212 D CA 0.641 54.583 54.000 -0.096 0.000 0.879 212 D CB 0.219 40.927 40.800 -0.153 0.000 1.163 212 D HN 0.311 nan 8.370 nan 0.000 0.472 213 I N 1.563 122.104 120.570 -0.047 0.000 3.066 213 I HA 0.347 4.516 4.170 -0.001 0.000 0.307 213 I C -1.317 174.771 176.117 -0.048 0.000 1.366 213 I CA -0.407 60.849 61.300 -0.073 0.000 0.972 213 I CB 2.279 40.094 38.000 -0.308 0.000 1.307 213 I HN 0.234 nan 8.210 nan 0.000 0.470 214 T N 5.680 120.237 114.554 0.005 0.000 2.881 214 T HA 0.578 4.928 4.350 -0.001 0.000 0.290 214 T C -1.051 173.716 174.700 0.111 0.000 1.000 214 T CA -0.404 61.718 62.100 0.038 0.000 0.978 214 T CB 1.365 70.229 68.868 -0.007 0.000 0.997 214 T HN 0.280 nan 8.240 nan 0.000 0.443 215 L N 3.803 125.059 121.223 0.054 0.000 2.349 215 L HA 0.717 5.057 4.340 -0.001 0.000 0.278 215 L C 0.312 177.213 176.870 0.052 0.000 0.996 215 L CA -0.737 54.121 54.840 0.030 0.000 0.825 215 L CB 1.945 43.991 42.059 -0.022 0.000 1.243 215 L HN 0.787 nan 8.230 nan 0.000 0.412 216 T N -1.932 112.663 114.554 0.068 0.000 2.906 216 T HA 0.594 4.944 4.350 -0.001 0.000 0.295 216 T C -1.298 173.430 174.700 0.046 0.000 1.075 216 T CA -0.706 61.462 62.100 0.113 0.000 1.005 216 T CB 1.669 70.633 68.868 0.161 0.000 1.136 216 T HN 0.381 nan 8.240 nan 0.000 0.498 217 W N 0.647 122.062 121.300 0.191 0.000 2.606 217 W HA 0.635 5.294 4.660 -0.001 0.000 0.332 217 W C 0.022 176.673 176.519 0.220 0.000 1.052 217 W CA -0.558 56.926 57.345 0.232 0.000 1.223 217 W CB 2.091 31.669 29.460 0.196 0.000 1.383 217 W HN 0.690 nan 8.180 nan 0.000 0.524 218 Q N 2.439 122.562 119.800 0.539 0.000 2.413 218 Q HA 0.723 5.063 4.340 -0.001 0.000 0.276 218 Q C -1.702 174.452 176.000 0.256 0.000 1.099 218 Q CA -1.384 54.609 55.803 0.317 0.000 0.814 218 Q CB 3.102 31.959 28.738 0.198 0.000 1.379 218 Q HN 0.419 nan 8.270 nan 0.000 0.436 219 L N 1.787 123.065 121.223 0.091 0.000 2.455 219 L HA 0.482 4.821 4.340 -0.001 0.000 0.264 219 L C -1.222 175.627 176.870 -0.035 0.000 0.968 219 L CA -0.137 54.641 54.840 -0.103 0.000 0.827 219 L CB 1.907 43.789 42.059 -0.295 0.000 1.317 219 L HN 0.652 nan 8.230 nan 0.000 0.407 220 N N 3.797 122.482 118.700 -0.026 0.000 2.725 220 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 220 N C 0.986 176.505 175.510 0.015 0.000 1.031 220 N CA 1.361 54.410 53.050 -0.000 0.000 0.720 220 N CB -1.236 37.240 38.487 -0.018 0.000 0.930 220 N HN 1.357 nan 8.380 nan 0.000 0.543 221 G N -0.416 108.402 108.800 0.031 0.000 2.225 221 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.272 221 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.272 221 G C 0.072 174.979 174.900 0.011 0.000 0.996 221 G CA 1.348 46.463 45.100 0.026 0.000 0.710 221 G HN 0.872 nan 8.290 nan 0.000 0.522 222 E N 0.047 120.260 120.200 0.022 0.000 2.202 222 E HA 0.606 4.955 4.350 -0.001 0.000 0.272 222 E C -0.259 176.369 176.600 0.047 0.000 0.951 222 E CA -1.060 55.353 56.400 0.023 0.000 0.813 222 E CB 1.601 31.316 29.700 0.025 0.000 1.151 222 E HN 0.428 nan 8.360 nan 0.000 0.398 223 E N 1.729 121.951 120.200 0.037 0.000 2.366 223 E HA 0.124 4.474 4.350 -0.001 0.000 0.266 223 E C 0.171 176.830 176.600 0.100 0.000 1.051 223 E CA -0.190 56.253 56.400 0.071 0.000 0.884 223 E CB 1.028 30.750 29.700 0.036 0.000 1.006 223 E HN 0.489 nan 8.360 nan 0.000 0.417 224 L N 3.127 124.445 121.223 0.158 0.000 2.910 224 L HA 0.194 4.534 4.340 -0.001 0.000 0.252 224 L C 1.824 178.769 176.870 0.126 0.000 1.195 224 L CA -0.155 54.776 54.840 0.151 0.000 1.003 224 L CB -0.071 42.116 42.059 0.214 0.000 1.328 224 L HN 0.700 nan 8.230 nan 0.000 0.540 225 I N 0.580 121.214 120.570 0.106 0.000 2.285 225 I HA -0.460 3.710 4.170 -0.001 0.000 0.254 225 I C 2.268 178.420 176.117 0.059 0.000 1.093 225 I CA 1.900 63.248 61.300 0.080 0.000 1.368 225 I CB 0.246 38.272 38.000 0.044 0.000 1.054 225 I HN 0.550 nan 8.210 nan 0.000 0.435 226 Q N -0.034 119.795 119.800 0.048 0.000 2.167 226 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 226 Q C 0.974 176.993 176.000 0.031 0.000 0.970 226 Q CA 1.964 57.786 55.803 0.032 0.000 0.855 226 Q CB -0.134 28.620 28.738 0.026 0.000 0.911 226 Q HN 0.677 nan 8.270 nan 0.000 0.438 227 D N -0.774 119.652 120.400 0.043 0.000 2.369 227 D HA 0.103 4.742 4.640 -0.001 0.000 0.211 227 D C 0.036 176.350 176.300 0.024 0.000 1.077 227 D CA 0.106 54.121 54.000 0.025 0.000 0.842 227 D CB 0.343 41.155 40.800 0.019 0.000 0.947 227 D HN 0.100 nan 8.370 nan 0.000 0.509 228 M N 0.952 120.588 119.600 0.060 0.000 2.241 228 M HA 0.195 4.674 4.480 -0.001 0.000 0.335 228 M C 0.246 176.585 176.300 0.066 0.000 1.122 228 M CA 0.032 55.384 55.300 0.087 0.000 1.164 228 M CB 1.312 34.011 32.600 0.165 0.000 1.459 228 M HN -0.066 nan 8.290 nan 0.000 0.461 229 E N 2.454 122.713 120.200 0.098 0.000 2.207 229 E HA 0.690 5.040 4.350 -0.001 0.000 0.270 229 E C -1.822 174.803 176.600 0.041 0.000 0.927 229 E CA -0.818 55.631 56.400 0.081 0.000 0.799 229 E CB 1.431 31.218 29.700 0.145 0.000 1.172 229 E HN 0.504 nan 8.360 nan 0.000 0.404 230 L N 0.761 121.873 121.223 -0.184 0.000 2.765 230 L HA 0.670 5.010 4.340 -0.001 0.000 0.263 230 L C -1.138 175.306 176.870 -0.712 0.000 1.068 230 L CA -1.130 53.414 54.840 -0.493 0.000 0.903 230 L CB 0.705 42.620 42.059 -0.241 0.000 1.512 230 L HN 0.302 nan 8.230 nan 0.000 0.404 231 V N -2.899 116.455 119.914 -0.932 0.000 2.815 231 V HA 0.673 4.792 4.120 -0.001 0.000 0.314 231 V C -0.055 175.824 176.094 -0.357 0.000 1.064 231 V CA -0.641 61.268 62.300 -0.651 0.000 0.952 231 V CB 1.463 32.808 31.823 -0.796 0.000 1.020 231 V HN 0.866 nan 8.190 nan 0.000 0.439 232 E N 1.339 121.412 120.200 -0.213 0.000 2.415 232 E HA 0.175 4.525 4.350 -0.001 0.000 0.262 232 E C 0.022 176.582 176.600 -0.067 0.000 1.038 232 E CA -0.011 56.321 56.400 -0.115 0.000 0.921 232 E CB 0.533 30.187 29.700 -0.076 0.000 0.950 232 E HN 0.820 nan 8.360 nan 0.000 0.438 233 T N 3.290 117.840 114.554 -0.006 0.000 2.946 233 T HA 0.092 4.442 4.350 -0.001 0.000 0.311 233 T C 0.244 175.018 174.700 0.124 0.000 1.063 233 T CA 0.264 62.421 62.100 0.095 0.000 1.139 233 T CB 0.163 69.096 68.868 0.109 0.000 0.994 233 T HN 0.442 nan 8.240 nan 0.000 0.547 234 R N 2.508 123.136 120.500 0.215 0.000 2.698 234 R HA 0.543 4.883 4.340 -0.001 0.000 0.275 234 R C -3.327 173.135 176.300 0.271 0.000 1.001 234 R CA -2.388 53.843 56.100 0.218 0.000 0.896 234 R CB 1.406 31.779 30.300 0.122 0.000 1.218 234 R HN 0.284 nan 8.270 nan 0.000 0.462 235 P HA 0.084 nan 4.420 nan 0.000 0.275 235 P C -0.329 176.908 177.300 -0.105 0.000 1.227 235 P CA -0.238 62.790 63.100 -0.120 0.000 0.781 235 P CB 1.512 33.178 31.700 -0.057 0.000 0.906 236 A N 1.859 124.557 122.820 -0.204 0.000 2.503 236 A HA 0.521 4.840 4.320 -0.001 0.000 0.263 236 A C 1.397 178.927 177.584 -0.090 0.000 1.258 236 A CA 0.412 52.390 52.037 -0.099 0.000 0.936 236 A CB -0.810 18.135 19.000 -0.091 0.000 1.070 236 A HN 0.685 nan 8.150 nan 0.000 0.522 237 G N 0.621 109.356 108.800 -0.109 0.000 2.194 237 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.236 237 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.236 237 G C 0.223 175.075 174.900 -0.080 0.000 0.987 237 G CA 0.645 45.699 45.100 -0.076 0.000 0.635 237 G HN 0.903 nan 8.290 nan 0.000 0.520 238 D N -0.852 119.485 120.400 -0.104 0.000 2.620 238 D HA 0.440 5.080 4.640 -0.001 0.000 0.260 238 D C 1.471 177.708 176.300 -0.105 0.000 1.367 238 D CA 0.539 54.487 54.000 -0.087 0.000 0.805 238 D CB -0.302 40.458 40.800 -0.067 0.000 1.096 238 D HN 1.558 nan 8.370 nan 0.000 0.488 239 G N 0.350 109.060 108.800 -0.150 0.000 2.159 239 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 239 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 239 G C 0.455 175.235 174.900 -0.199 0.000 0.977 239 G CA 0.650 45.663 45.100 -0.147 0.000 0.652 239 G HN 0.869 nan 8.290 nan 0.000 0.531 240 T N -2.101 112.271 114.554 -0.304 0.000 2.919 240 T HA 0.838 5.188 4.350 -0.001 0.000 0.282 240 T C -0.254 173.994 174.700 -0.753 0.000 1.020 240 T CA -0.919 61.006 62.100 -0.291 0.000 0.994 240 T CB 2.322 71.125 68.868 -0.109 0.000 1.180 240 T HN 0.413 nan 8.240 nan 0.000 0.566 241 F N 0.265 119.995 119.950 -0.367 0.000 2.611 241 F HA 0.663 5.189 4.527 -0.001 0.000 0.324 241 F C 0.098 175.373 175.800 -0.875 0.000 1.061 241 F CA -0.882 56.777 58.000 -0.567 0.000 0.954 241 F CB 2.408 41.048 39.000 -0.599 0.000 1.301 241 F HN 0.909 nan 8.300 nan 0.000 0.482 242 Q N 0.802 120.490 119.800 -0.187 0.000 2.501 242 Q HA 0.729 5.068 4.340 -0.001 0.000 0.288 242 Q C -1.903 174.327 176.000 0.382 0.000 1.051 242 Q CA -1.212 54.676 55.803 0.141 0.000 0.788 242 Q CB 3.518 32.414 28.738 0.264 0.000 1.469 242 Q HN 0.640 nan 8.270 nan 0.000 0.416 243 K N 0.712 121.404 120.400 0.487 0.000 2.575 243 K HA 0.509 4.829 4.320 -0.001 0.000 0.279 243 K C -2.004 174.715 176.600 0.199 0.000 0.969 243 K CA -0.623 55.819 56.287 0.258 0.000 0.868 243 K CB 1.860 34.508 32.500 0.248 0.000 1.457 243 K HN 0.825 nan 8.250 nan 0.000 0.426 244 W N 0.857 122.067 121.300 -0.151 0.000 3.107 244 W HA 0.831 5.491 4.660 -0.001 0.000 0.331 244 W C -1.966 174.434 176.519 -0.199 0.000 1.204 244 W CA -1.050 56.069 57.345 -0.377 0.000 1.184 244 W CB 1.411 30.246 29.460 -1.042 0.000 1.421 244 W HN 0.694 nan 8.180 nan 0.000 0.544 245 A N 2.217 125.252 122.820 0.358 0.000 2.455 245 A HA 0.708 5.027 4.320 -0.001 0.000 0.300 245 A C -0.818 177.140 177.584 0.624 0.000 1.040 245 A CA -0.416 51.852 52.037 0.386 0.000 0.697 245 A CB 1.602 20.744 19.000 0.236 0.000 1.265 245 A HN 0.929 nan 8.150 nan 0.000 0.407 246 S N 0.460 116.471 115.700 0.519 0.000 2.634 246 S HA 0.884 5.353 4.470 -0.001 0.000 0.296 246 S C -0.898 173.676 174.600 -0.044 0.000 1.104 246 S CA -0.642 57.700 58.200 0.237 0.000 0.920 246 S CB 1.641 64.895 63.200 0.090 0.000 1.111 246 S HN 2.012 nan 8.310 nan 0.000 0.493 247 V N 0.853 120.502 119.914 -0.441 0.000 3.049 247 V HA 0.713 4.832 4.120 -0.001 0.000 0.309 247 V C -1.495 174.309 176.094 -0.482 0.000 1.148 247 V CA -0.689 61.328 62.300 -0.471 0.000 0.990 247 V CB 2.229 33.632 31.823 -0.701 0.000 1.039 247 V HN 0.958 nan 8.190 nan 0.000 0.430 248 V N 6.027 125.729 119.914 -0.353 0.000 2.370 248 V HA 0.652 4.771 4.120 -0.001 0.000 0.283 248 V C -0.031 175.837 176.094 -0.377 0.000 1.023 248 V CA -0.044 62.056 62.300 -0.333 0.000 0.857 248 V CB 1.453 33.153 31.823 -0.205 0.000 0.985 248 V HN 0.927 nan 8.190 nan 0.000 0.443 249 V N 3.752 123.387 119.914 -0.465 0.000 3.126 249 V HA 0.800 4.919 4.120 -0.001 0.000 0.314 249 V C -2.901 173.043 176.094 -0.250 0.000 1.138 249 V CA -3.013 58.999 62.300 -0.480 0.000 1.034 249 V CB 2.194 33.438 31.823 -0.965 0.000 1.075 249 V HN 0.631 nan 8.190 nan 0.000 0.442 250 P HA 0.312 nan 4.420 nan 0.000 0.275 250 P C -0.538 176.744 177.300 -0.030 0.000 1.227 250 P CA -0.267 62.805 63.100 -0.046 0.000 0.781 250 P CB 0.530 32.237 31.700 0.011 0.000 0.906 251 L N 2.910 124.120 121.223 -0.022 0.000 2.485 251 L HA 0.324 4.664 4.340 -0.001 0.000 0.275 251 L C 1.406 178.318 176.870 0.069 0.000 1.207 251 L CA 1.754 56.605 54.840 0.019 0.000 0.855 251 L CB -0.951 41.119 42.059 0.019 0.000 1.114 251 L HN 0.772 nan 8.230 nan 0.000 0.485 252 G N 3.133 112.005 108.800 0.120 0.000 2.179 252 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 252 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 252 G C 0.831 175.860 174.900 0.216 0.000 0.977 252 G CA 0.607 45.797 45.100 0.151 0.000 0.641 252 G HN 0.658 nan 8.290 nan 0.000 0.533 253 K N -0.265 120.276 120.400 0.235 0.000 2.506 253 K HA 0.295 4.615 4.320 -0.001 0.000 0.204 253 K C 1.426 178.343 176.600 0.529 0.000 1.045 253 K CA 0.176 56.692 56.287 0.380 0.000 1.074 253 K CB 0.489 33.125 32.500 0.227 0.000 0.842 253 K HN 0.284 nan 8.250 nan 0.000 0.514 254 E N 1.607 122.030 120.200 0.372 0.000 2.118 254 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 254 E C 1.737 178.608 176.600 0.451 0.000 0.992 254 E CA 1.395 58.009 56.400 0.356 0.000 0.804 254 E CB -0.046 29.863 29.700 0.349 0.000 0.741 254 E HN 0.377 nan 8.360 nan 0.000 0.458 255 Q N -0.354 119.650 119.800 0.339 0.000 2.437 255 Q HA -0.157 4.183 4.340 -0.001 0.000 0.210 255 Q C 0.811 176.785 176.000 -0.043 0.000 0.972 255 Q CA 1.085 56.950 55.803 0.103 0.000 0.903 255 Q CB -0.240 28.441 28.738 -0.094 0.000 0.967 255 Q HN 0.439 nan 8.270 nan 0.000 0.486 256 Y N -0.612 119.818 120.300 0.217 0.000 2.466 256 Y HA 0.189 4.738 4.550 -0.001 0.000 0.272 256 Y C -0.204 175.666 175.900 -0.050 0.000 1.169 256 Y CA -0.243 57.883 58.100 0.045 0.000 1.285 256 Y CB 0.394 38.816 38.460 -0.063 0.000 1.078 256 Y HN 0.041 nan 8.280 nan 0.000 0.523 257 Y N 0.065 120.538 120.300 0.290 0.000 2.377 257 Y HA 0.486 5.035 4.550 -0.000 0.000 0.339 257 Y C 0.335 176.524 175.900 0.482 0.000 1.011 257 Y CA -1.531 56.782 58.100 0.355 0.000 1.093 257 Y CB 1.519 40.113 38.460 0.223 0.000 1.201 257 Y HN -0.180 nan 8.280 nan 0.000 0.455 258 T N -0.878 114.044 114.554 0.612 0.000 2.876 258 T HA 0.437 4.786 4.350 -0.001 0.000 0.289 258 T C -0.834 173.910 174.700 0.073 0.000 1.014 258 T CA -0.848 61.437 62.100 0.309 0.000 0.986 258 T CB 1.114 70.044 68.868 0.104 0.000 1.021 258 T HN 0.785 nan 8.240 nan 0.000 0.458 259 c N 4.278 122.562 118.600 -0.527 0.000 2.388 259 c HA 0.548 5.118 4.570 -0.001 0.000 0.362 259 c C -0.190 173.531 174.090 -0.614 0.000 1.266 259 c CA -0.296 55.476 56.329 -0.928 0.000 2.028 259 c CB -0.968 40.798 42.510 -1.241 0.000 2.440 259 c HN 0.978 nan 8.230 nan 0.000 0.547 260 H N 3.983 122.855 119.070 -0.331 0.000 2.489 260 H HA 0.523 5.078 4.556 -0.001 0.000 0.343 260 H C -0.892 174.245 175.328 -0.317 0.000 1.086 260 H CA -0.435 55.433 56.048 -0.300 0.000 1.198 260 H CB 1.885 31.528 29.762 -0.198 0.000 1.490 260 H HN 0.512 nan 8.280 nan 0.000 0.504 261 V N 4.538 124.248 119.914 -0.340 0.000 2.407 261 V HA 0.198 4.318 4.120 -0.001 0.000 0.291 261 V C -1.007 174.890 176.094 -0.328 0.000 1.018 261 V CA -0.833 61.324 62.300 -0.239 0.000 0.842 261 V CB 0.518 32.231 31.823 -0.185 0.000 0.996 261 V HN 0.578 nan 8.190 nan 0.000 0.426 262 Y N 3.806 124.085 120.300 -0.035 0.000 2.335 262 Y HA 0.750 5.299 4.550 -0.001 0.000 0.338 262 Y C 0.176 176.077 175.900 0.003 0.000 0.977 262 Y CA -0.441 57.650 58.100 -0.015 0.000 1.114 262 Y CB 1.294 39.737 38.460 -0.027 0.000 1.182 262 Y HN 0.703 nan 8.280 nan 0.000 0.463 263 H N 1.902 120.985 119.070 0.022 0.000 3.068 263 H HA 0.074 4.629 4.556 -0.001 0.000 0.342 263 H C 0.166 175.496 175.328 0.003 0.000 1.284 263 H CA -0.471 55.554 56.048 -0.037 0.000 1.181 263 H CB 2.082 31.771 29.762 -0.121 0.000 1.898 263 H HN 0.838 nan 8.280 nan 0.000 0.540 264 Q N 2.098 121.668 119.800 -0.384 0.000 2.248 264 Q HA -0.078 4.262 4.340 -0.001 0.000 0.208 264 Q C 1.030 177.073 176.000 0.073 0.000 0.984 264 Q CA 2.021 57.726 55.803 -0.164 0.000 0.875 264 Q CB -0.213 28.355 28.738 -0.284 0.000 0.910 264 Q HN 0.731 nan 8.270 nan 0.000 0.433 265 G N 0.049 109.059 108.800 0.350 0.000 3.233 265 G HA2 0.248 4.207 3.960 -0.001 0.000 0.227 265 G HA3 0.248 4.207 3.960 -0.001 0.000 0.227 265 G C -0.065 174.943 174.900 0.179 0.000 1.175 265 G CA -0.313 44.959 45.100 0.287 0.000 0.781 265 G HN 0.190 nan 8.290 nan 0.000 0.542 266 L N 0.626 121.937 121.223 0.147 0.000 2.417 266 L HA 0.291 4.630 4.340 -0.001 0.000 0.259 266 L C -1.738 175.164 176.870 0.053 0.000 1.023 266 L CA -1.724 53.160 54.840 0.074 0.000 0.901 266 L CB 2.382 44.467 42.059 0.043 0.000 1.227 266 L HN -0.109 nan 8.230 nan 0.000 0.454 267 P HA -0.149 nan 4.420 nan 0.000 0.216 267 P C -0.149 177.168 177.300 0.029 0.000 1.153 267 P CA 1.366 64.487 63.100 0.036 0.000 0.858 267 P CB 0.346 32.064 31.700 0.030 0.000 0.789 268 E N -0.812 119.396 120.200 0.015 0.000 2.187 268 E HA 0.314 4.663 4.350 -0.001 0.000 0.268 268 E C -2.476 174.102 176.600 -0.036 0.000 0.896 268 E CA -2.668 53.732 56.400 0.001 0.000 0.766 268 E CB 1.092 30.791 29.700 -0.002 0.000 1.142 268 E HN 0.021 nan 8.360 nan 0.000 0.408 269 P HA -0.018 nan 4.420 nan 0.000 0.267 269 P C -0.543 176.629 177.300 -0.214 0.000 1.200 269 P CA 0.123 63.080 63.100 -0.237 0.000 0.772 269 P CB 0.493 31.860 31.700 -0.556 0.000 0.855 270 L N 1.995 123.082 121.223 -0.228 0.000 2.439 270 L HA 0.245 4.585 4.340 -0.001 0.000 0.269 270 L C 0.671 177.370 176.870 -0.284 0.000 1.179 270 L CA 0.551 55.274 54.840 -0.195 0.000 0.828 270 L CB 0.162 42.127 42.059 -0.156 0.000 1.106 270 L HN 0.326 nan 8.230 nan 0.000 0.467 271 T N 3.957 118.353 114.554 -0.263 0.000 2.840 271 T HA 0.695 5.044 4.350 -0.001 0.000 0.287 271 T C -0.607 173.934 174.700 -0.264 0.000 0.991 271 T CA -0.441 61.417 62.100 -0.403 0.000 0.964 271 T CB 1.345 70.022 68.868 -0.318 0.000 0.954 271 T HN 0.148 nan 8.240 nan 0.000 0.438 272 L N 2.864 123.919 121.223 -0.279 0.000 2.327 272 L HA 0.840 5.179 4.340 -0.001 0.000 0.258 272 L C -0.152 176.691 176.870 -0.045 0.000 1.024 272 L CA -1.084 53.681 54.840 -0.125 0.000 0.825 272 L CB 1.859 43.869 42.059 -0.081 0.000 1.386 272 L HN 0.688 nan 8.230 nan 0.000 0.417 273 R N -0.571 119.978 120.500 0.081 0.000 2.710 273 R HA 0.405 4.745 4.340 -0.001 0.000 0.270 273 R C -1.085 175.399 176.300 0.307 0.000 1.021 273 R CA -0.865 55.379 56.100 0.239 0.000 0.889 273 R CB 1.274 31.681 30.300 0.178 0.000 1.243 273 R HN 0.726 nan 8.270 nan 0.000 0.464 274 W N 0.000 121.441 121.300 0.235 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.463 57.345 0.197 0.000 1.226 274 W CB 0.000 29.596 29.460 0.227 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535