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 3fvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG SQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 1.246 121.084 119.800 0.064 0.000 2.472 2 Q HA 0.549 4.889 4.340 -0.000 0.000 0.281 2 Q C -1.768 174.323 176.000 0.152 0.000 0.997 2 Q CA -0.631 55.225 55.803 0.089 0.000 0.828 2 Q CB 1.879 30.656 28.738 0.066 0.000 1.443 2 Q HN 0.573 nan 8.270 nan 0.000 0.390 3 L N 4.450 125.749 121.223 0.127 0.000 2.543 3 L HA 0.049 4.389 4.340 -0.000 0.000 0.285 3 L C 0.834 177.841 176.870 0.228 0.000 1.236 3 L CA 1.258 56.182 54.840 0.139 0.000 0.871 3 L CB -0.980 41.098 42.059 0.032 0.000 1.121 3 L HN 0.956 nan 8.230 nan 0.000 0.501 4 F N -1.358 118.582 119.950 -0.017 0.000 2.828 4 F HA 0.369 4.896 4.527 -0.000 0.000 0.368 4 F C 0.551 176.331 175.800 -0.033 0.000 0.877 4 F CA -0.669 57.320 58.000 -0.018 0.000 1.071 4 F CB -0.044 38.952 39.000 -0.006 0.000 1.006 4 F HN 0.351 nan 8.300 nan 0.000 0.598 5 D N 1.660 121.487 120.400 -0.955 0.000 2.469 5 D HA 0.307 4.947 4.640 -0.000 0.000 0.278 5 D C 0.409 176.468 176.300 -0.403 0.000 1.231 5 D CA -0.244 53.292 54.000 -0.774 0.000 1.075 5 D CB 0.855 41.111 40.800 -0.905 0.000 1.121 5 D HN 0.100 nan 8.370 nan 0.000 0.571 6 L N 0.438 121.440 121.223 -0.369 0.000 2.503 6 L HA -0.016 4.324 4.340 -0.000 0.000 0.287 6 L C 1.182 177.893 176.870 -0.265 0.000 1.252 6 L CA -0.076 54.586 54.840 -0.297 0.000 0.835 6 L CB -0.107 41.745 42.059 -0.344 0.000 1.099 6 L HN 0.374 nan 8.230 nan 0.000 0.516 7 S N 1.094 116.669 115.700 -0.208 0.000 2.589 7 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 7 S C 0.807 175.272 174.600 -0.226 0.000 1.342 7 S CA -0.678 57.415 58.200 -0.178 0.000 1.005 7 S CB 0.916 64.037 63.200 -0.131 0.000 0.909 7 S HN 0.550 nan 8.310 nan 0.000 0.555 8 L N 1.038 122.144 121.223 -0.194 0.000 2.083 8 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 8 L C 2.557 179.293 176.870 -0.224 0.000 1.083 8 L CA 2.353 57.057 54.840 -0.227 0.000 0.752 8 L CB -1.330 40.650 42.059 -0.132 0.000 0.899 8 L HN 1.032 nan 8.230 nan 0.000 0.433 9 E N -0.554 119.556 120.200 -0.150 0.000 2.077 9 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 9 E C 1.885 178.403 176.600 -0.137 0.000 0.989 9 E CA 1.631 57.963 56.400 -0.115 0.000 0.800 9 E CB -0.104 29.548 29.700 -0.080 0.000 0.746 9 E HN 0.703 nan 8.360 nan 0.000 0.452 10 E N 0.381 120.482 120.200 -0.166 0.000 2.107 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 10 E C 2.327 178.800 176.600 -0.213 0.000 0.982 10 E CA 0.823 57.128 56.400 -0.158 0.000 0.809 10 E CB -0.041 29.558 29.700 -0.167 0.000 0.756 10 E HN 0.317 nan 8.360 nan 0.000 0.459 11 L N 1.107 122.086 121.223 -0.407 0.000 2.042 11 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 11 L C 2.307 178.784 176.870 -0.655 0.000 1.076 11 L CA 1.341 55.743 54.840 -0.730 0.000 0.749 11 L CB -0.309 40.884 42.059 -1.443 0.000 0.893 11 L HN 0.029 nan 8.230 nan 0.000 0.432 12 K N 0.066 120.201 120.400 -0.442 0.000 2.209 12 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 12 K C 1.744 178.376 176.600 0.053 0.000 1.048 12 K CA 1.149 57.423 56.287 -0.021 0.000 0.940 12 K CB 0.022 32.533 32.500 0.017 0.000 0.729 12 K HN 0.264 nan 8.250 nan 0.000 0.451 13 K N -0.449 119.947 120.400 -0.007 0.000 2.374 13 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 13 K C -0.336 176.294 176.600 0.050 0.000 1.023 13 K CA -0.234 56.061 56.287 0.013 0.000 1.103 13 K CB 0.347 32.843 32.500 -0.008 0.000 0.848 13 K HN 0.013 nan 8.250 nan 0.000 0.528 14 Y N 2.950 123.211 120.300 -0.065 0.000 2.584 14 Y HA 0.055 4.605 4.550 -0.000 0.000 0.351 14 Y C -0.386 175.508 175.900 -0.009 0.000 1.030 14 Y CA -0.326 57.748 58.100 -0.044 0.000 1.332 14 Y CB 0.155 38.577 38.460 -0.062 0.000 1.148 14 Y HN -0.251 nan 8.280 nan 0.000 0.528 15 K N 9.274 129.406 120.400 -0.447 0.000 2.701 15 K HA 0.334 4.654 4.320 -0.000 0.000 0.212 15 K C -2.912 173.439 176.600 -0.416 0.000 1.035 15 K CA -1.929 54.071 56.287 -0.478 0.000 1.048 15 K CB 0.748 33.007 32.500 -0.402 0.000 1.234 15 K HN 0.408 nan 8.250 nan 0.000 0.540 16 P HA -0.022 nan 4.420 nan 0.000 0.268 16 P C -0.829 176.449 177.300 -0.037 0.000 1.205 16 P CA -0.188 62.740 63.100 -0.287 0.000 0.771 16 P CB 0.831 32.337 31.700 -0.324 0.000 0.858 17 K N 3.101 123.464 120.400 -0.062 0.000 2.489 17 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 17 K C 0.105 176.630 176.600 -0.124 0.000 1.000 17 K CA -0.016 56.237 56.287 -0.057 0.000 1.012 17 K CB 0.235 32.697 32.500 -0.064 0.000 0.903 17 K HN 0.284 nan 8.250 nan 0.000 0.485 18 K N 2.297 122.597 120.400 -0.168 0.000 2.436 18 K HA -0.026 4.294 4.320 -0.000 0.000 0.275 18 K C 0.770 177.227 176.600 -0.238 0.000 0.999 18 K CA 0.473 56.581 56.287 -0.298 0.000 0.980 18 K CB 0.521 32.821 32.500 -0.333 0.000 0.919 18 K HN 0.759 nan 8.250 nan 0.000 0.484 19 T N -1.746 112.654 114.554 -0.257 0.000 3.092 19 T HA 0.203 4.553 4.350 -0.000 0.000 0.258 19 T C 0.633 175.182 174.700 -0.252 0.000 1.031 19 T CA -0.578 61.401 62.100 -0.203 0.000 0.925 19 T CB 0.316 69.097 68.868 -0.144 0.000 1.036 19 T HN 0.528 nan 8.240 nan 0.000 0.544 20 A N 1.981 124.585 122.820 -0.360 0.000 2.520 20 A HA 0.543 4.863 4.320 -0.000 0.000 0.245 20 A C 0.503 177.938 177.584 -0.248 0.000 1.072 20 A CA -0.343 51.438 52.037 -0.427 0.000 0.761 20 A CB 0.104 18.626 19.000 -0.797 0.000 1.004 20 A HN 0.412 nan 8.150 nan 0.000 0.499 21 R N 2.230 122.601 120.500 -0.216 0.000 2.583 21 R HA 0.374 4.714 4.340 -0.000 0.000 0.268 21 R C -1.730 174.593 176.300 0.038 0.000 1.101 21 R CA -1.694 54.350 56.100 -0.094 0.000 1.180 21 R CB -0.268 29.978 30.300 -0.089 0.000 1.128 21 R HN 0.445 nan 8.270 nan 0.000 0.568 22 P HA -0.100 nan 4.420 nan 0.000 0.223 22 P C -0.335 177.063 177.300 0.164 0.000 1.144 22 P CA 1.201 64.356 63.100 0.092 0.000 0.783 22 P CB 0.170 31.909 31.700 0.065 0.000 0.771 23 D N -2.220 118.306 120.400 0.211 0.000 2.463 23 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 23 D C 1.261 177.792 176.300 0.385 0.000 1.174 23 D CA -0.667 53.485 54.000 0.252 0.000 0.829 23 D CB -1.128 39.788 40.800 0.194 0.000 0.993 23 D HN 0.105 nan 8.370 nan 0.000 0.497 24 F N 1.603 121.710 119.950 0.261 0.000 2.069 24 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 24 F C 2.379 178.482 175.800 0.504 0.000 1.113 24 F CA 1.842 60.050 58.000 0.347 0.000 1.214 24 F CB -0.219 38.845 39.000 0.106 0.000 0.978 24 F HN 0.075 nan 8.300 nan 0.000 0.474 25 S N -0.115 115.971 115.700 0.643 0.000 2.368 25 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 25 S C 1.790 176.601 174.600 0.351 0.000 1.030 25 S CA 1.819 60.398 58.200 0.631 0.000 0.999 25 S CB -0.639 62.897 63.200 0.560 0.000 0.844 25 S HN 0.498 nan 8.310 nan 0.000 0.459 26 D N 0.303 120.854 120.400 0.253 0.000 2.178 26 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 26 D C 1.525 177.868 176.300 0.072 0.000 0.974 26 D CA 0.780 54.865 54.000 0.141 0.000 0.841 26 D CB -0.492 40.380 40.800 0.121 0.000 0.953 26 D HN 0.545 nan 8.370 nan 0.000 0.478 27 F N -0.206 119.681 119.950 -0.104 0.000 2.134 27 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 27 F C 1.888 177.435 175.800 -0.422 0.000 1.097 27 F CA 1.292 59.075 58.000 -0.361 0.000 1.264 27 F CB -0.464 38.148 39.000 -0.647 0.000 1.001 27 F HN -0.061 nan 8.300 nan 0.000 0.479 28 W N 1.037 122.193 121.300 -0.240 0.000 2.409 28 W HA -0.044 4.616 4.660 -0.000 0.000 0.299 28 W C 2.679 179.059 176.519 -0.233 0.000 1.203 28 W CA 1.214 58.370 57.345 -0.316 0.000 1.298 28 W CB -0.429 29.010 29.460 -0.035 0.000 1.127 28 W HN -0.086 nan 8.180 nan 0.000 0.528 29 K N 0.985 121.425 120.400 0.067 0.000 2.032 29 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 29 K C 1.859 178.428 176.600 -0.052 0.000 1.048 29 K CA 1.775 58.066 56.287 0.005 0.000 0.927 29 K CB -0.096 32.413 32.500 0.015 0.000 0.712 29 K HN -0.142 nan 8.250 nan 0.000 0.441 30 K N 0.646 120.982 120.400 -0.106 0.000 2.026 30 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 30 K C 2.188 178.686 176.600 -0.169 0.000 1.048 30 K CA 1.789 58.002 56.287 -0.124 0.000 0.929 30 K CB -0.506 31.916 32.500 -0.129 0.000 0.713 30 K HN 0.080 nan 8.250 nan 0.000 0.439 31 S N 0.749 116.233 115.700 -0.360 0.000 2.370 31 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 31 S C 1.814 176.355 174.600 -0.098 0.000 1.033 31 S CA 1.098 59.080 58.200 -0.364 0.000 1.011 31 S CB -0.279 62.450 63.200 -0.784 0.000 0.852 31 S HN 0.168 nan 8.310 nan 0.000 0.457 32 L N 0.953 122.155 121.223 -0.034 0.000 2.141 32 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 32 L C 2.639 179.514 176.870 0.008 0.000 1.094 32 L CA 1.051 55.902 54.840 0.019 0.000 0.763 32 L CB -0.395 41.675 42.059 0.020 0.000 0.908 32 L HN 0.249 nan 8.230 nan 0.000 0.437 33 E N 0.801 120.995 120.200 -0.009 0.000 2.107 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 33 E C 1.920 178.528 176.600 0.014 0.000 0.982 33 E CA 1.339 57.736 56.400 -0.004 0.000 0.809 33 E CB 0.048 29.740 29.700 -0.013 0.000 0.756 33 E HN 0.411 nan 8.360 nan 0.000 0.459 34 E N -0.231 119.992 120.200 0.037 0.000 2.106 34 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 34 E C 2.044 178.698 176.600 0.090 0.000 0.984 34 E CA 0.942 57.388 56.400 0.076 0.000 0.806 34 E CB -0.184 29.620 29.700 0.173 0.000 0.750 34 E HN 0.225 nan 8.360 nan 0.000 0.458 35 L N 1.565 122.866 121.223 0.131 0.000 2.046 35 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 35 L C 2.374 179.264 176.870 0.033 0.000 1.077 35 L CA 1.710 56.620 54.840 0.117 0.000 0.747 35 L CB -0.329 41.798 42.059 0.114 0.000 0.896 35 L HN -0.078 nan 8.230 nan 0.000 0.432 36 R N -0.588 119.922 120.500 0.017 0.000 2.159 36 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 36 R C 1.986 178.280 176.300 -0.010 0.000 1.131 36 R CA 1.759 57.856 56.100 -0.005 0.000 0.982 36 R CB -0.193 30.102 30.300 -0.010 0.000 0.868 36 R HN 0.624 nan 8.270 nan 0.000 0.453 37 Q N -0.200 119.594 119.800 -0.011 0.000 2.472 37 Q HA 0.038 4.378 4.340 -0.000 0.000 0.208 37 Q C -0.157 175.829 176.000 -0.024 0.000 0.958 37 Q CA 0.270 56.065 55.803 -0.012 0.000 0.932 37 Q CB 0.601 29.335 28.738 -0.008 0.000 1.007 37 Q HN 0.088 nan 8.270 nan 0.000 0.508 38 V N 2.359 122.237 119.914 -0.059 0.000 2.370 38 V HA 0.106 4.226 4.120 -0.000 0.000 0.279 38 V C 0.153 176.240 176.094 -0.012 0.000 1.029 38 V CA -0.595 61.655 62.300 -0.082 0.000 0.870 38 V CB 1.534 33.233 31.823 -0.208 0.000 0.984 38 V HN 0.087 nan 8.190 nan 0.000 0.451 39 E N 2.901 123.115 120.200 0.024 0.000 2.344 39 E HA 0.240 4.590 4.350 -0.000 0.000 0.270 39 E C 1.115 177.732 176.600 0.030 0.000 1.021 39 E CA 0.314 56.726 56.400 0.020 0.000 0.887 39 E CB 1.717 31.434 29.700 0.028 0.000 0.997 39 E HN 0.739 nan 8.360 nan 0.000 0.429 40 A N 4.104 126.930 122.820 0.010 0.000 1.883 40 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 40 A C 0.635 178.254 177.584 0.058 0.000 1.186 40 A CA 1.393 53.446 52.037 0.026 0.000 0.624 40 A CB -0.489 18.479 19.000 -0.054 0.000 0.822 40 A HN 0.868 nan 8.150 nan 0.000 0.444 41 E N -0.643 119.577 120.200 0.033 0.000 2.183 41 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 41 E C -2.234 174.402 176.600 0.061 0.000 1.364 41 E CA 0.273 56.698 56.400 0.042 0.000 0.700 41 E CB -1.461 28.267 29.700 0.046 0.000 1.106 41 E HN 0.625 nan 8.360 nan 0.000 0.347 42 P HA 0.017 nan 4.420 nan 0.000 0.271 42 P C -0.196 177.145 177.300 0.069 0.000 1.218 42 P CA 0.167 63.317 63.100 0.085 0.000 0.780 42 P CB 1.204 32.944 31.700 0.067 0.000 0.901 43 T N -0.024 114.571 114.554 0.068 0.000 2.893 43 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 43 T C -0.957 173.774 174.700 0.051 0.000 1.027 43 T CA -0.797 61.334 62.100 0.052 0.000 0.988 43 T CB 1.237 70.136 68.868 0.052 0.000 1.043 43 T HN 0.172 nan 8.240 nan 0.000 0.461 44 L N 1.583 122.832 121.223 0.043 0.000 2.408 44 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 44 L C -0.764 176.198 176.870 0.153 0.000 0.986 44 L CA -0.467 54.412 54.840 0.066 0.000 0.820 44 L CB 1.930 43.928 42.059 -0.102 0.000 1.303 44 L HN 0.895 nan 8.230 nan 0.000 0.411 45 E N 1.452 121.808 120.200 0.259 0.000 2.292 45 E HA 0.322 4.672 4.350 -0.000 0.000 0.272 45 E C -1.153 175.655 176.600 0.347 0.000 0.881 45 E CA -0.737 55.821 56.400 0.263 0.000 0.754 45 E CB 2.265 32.079 29.700 0.190 0.000 1.201 45 E HN 0.507 nan 8.360 nan 0.000 0.425 46 S N 2.294 118.148 115.700 0.257 0.000 2.552 46 S HA 0.021 4.491 4.470 -0.000 0.000 0.289 46 S C -0.940 173.744 174.600 0.141 0.000 1.304 46 S CA 0.061 58.312 58.200 0.084 0.000 1.063 46 S CB 0.127 63.343 63.200 0.025 0.000 0.848 46 S HN 0.497 nan 8.310 nan 0.000 0.499 47 Y N 3.661 123.930 120.300 -0.052 0.000 2.329 47 Y HA 0.347 4.897 4.550 -0.000 0.000 0.328 47 Y C -0.607 175.285 175.900 -0.012 0.000 0.992 47 Y CA -1.036 57.089 58.100 0.040 0.000 1.151 47 Y CB 0.991 39.548 38.460 0.162 0.000 1.150 47 Y HN 0.652 nan 8.280 nan 0.000 0.450 48 D N 4.512 124.682 120.400 -0.383 0.000 2.372 48 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 48 D C -1.276 174.934 176.300 -0.150 0.000 1.121 48 D CA 0.954 54.818 54.000 -0.227 0.000 0.898 48 D CB 1.033 41.702 40.800 -0.219 0.000 1.202 48 D HN 0.610 nan 8.370 nan 0.000 0.428 49 Y N 1.013 121.227 120.300 -0.144 0.000 2.474 49 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 49 Y C -2.389 173.478 175.900 -0.055 0.000 1.160 49 Y CA -1.635 56.421 58.100 -0.073 0.000 1.056 49 Y CB 1.993 40.439 38.460 -0.023 0.000 1.330 49 Y HN 0.161 nan 8.280 nan 0.000 0.447 50 P HA 0.179 nan 4.420 nan 0.000 0.241 50 P C -1.099 176.194 177.300 -0.012 0.000 1.760 50 P CA 0.425 63.407 63.100 -0.197 0.000 1.081 50 P CB 0.416 31.950 31.700 -0.277 0.000 1.975 51 V N 1.674 121.685 119.914 0.161 0.000 2.971 51 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 51 V C -0.905 175.236 176.094 0.077 0.000 1.130 51 V CA -1.031 61.371 62.300 0.170 0.000 0.964 51 V CB 3.136 35.128 31.823 0.283 0.000 1.029 51 V HN 0.263 nan 8.190 nan 0.000 0.427 52 K N 3.805 124.230 120.400 0.041 0.000 2.164 52 K HA 0.674 4.994 4.320 -0.000 0.000 0.258 52 K C 0.683 177.287 176.600 0.007 0.000 0.951 52 K CA 0.378 56.675 56.287 0.015 0.000 0.844 52 K CB 1.470 33.973 32.500 0.004 0.000 1.099 52 K HN 1.614 nan 8.250 nan 0.000 0.435 53 G N 1.169 109.968 108.800 -0.002 0.000 2.175 53 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 53 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 53 G C -0.554 174.332 174.900 -0.024 0.000 0.982 53 G CA 0.125 45.218 45.100 -0.011 0.000 0.641 53 G HN 0.509 nan 8.290 nan 0.000 0.527 54 V N 0.329 120.229 119.914 -0.024 0.000 2.841 54 V HA 0.618 4.737 4.120 -0.000 0.000 0.310 54 V C -0.150 175.909 176.094 -0.060 0.000 1.090 54 V CA -1.013 61.257 62.300 -0.050 0.000 0.930 54 V CB 2.073 33.861 31.823 -0.058 0.000 1.014 54 V HN 0.248 nan 8.190 nan 0.000 0.425 55 K N 2.508 122.862 120.400 -0.077 0.000 2.244 55 K HA 0.781 5.101 4.320 -0.000 0.000 0.260 55 K C -1.258 175.197 176.600 -0.242 0.000 0.951 55 K CA -0.544 55.649 56.287 -0.155 0.000 0.826 55 K CB 2.226 34.674 32.500 -0.087 0.000 1.108 55 K HN 0.459 nan 8.250 nan 0.000 0.433 56 V N 3.844 123.545 119.914 -0.355 0.000 2.547 56 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 56 V C -1.022 174.833 176.094 -0.398 0.000 1.040 56 V CA -0.760 61.406 62.300 -0.224 0.000 0.913 56 V CB 0.889 32.670 31.823 -0.071 0.000 0.992 56 V HN 0.626 nan 8.190 nan 0.000 0.449 57 Y N 1.728 122.166 120.300 0.230 0.000 2.609 57 Y HA 0.736 5.286 4.550 -0.000 0.000 0.342 57 Y C -0.136 175.983 175.900 0.364 0.000 1.058 57 Y CA -1.173 57.102 58.100 0.292 0.000 1.055 57 Y CB 1.717 40.330 38.460 0.254 0.000 1.292 57 Y HN 0.519 nan 8.280 nan 0.000 0.476 58 R N 1.980 122.745 120.500 0.442 0.000 2.229 58 R HA 0.618 4.958 4.340 -0.000 0.000 0.332 58 R C -2.008 174.423 176.300 0.219 0.000 0.989 58 R CA -0.578 55.661 56.100 0.232 0.000 0.842 58 R CB 0.565 30.939 30.300 0.122 0.000 1.119 58 R HN 0.659 nan 8.270 nan 0.000 0.456 59 L N 3.892 125.238 121.223 0.205 0.000 2.329 59 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 59 L C -0.817 176.108 176.870 0.090 0.000 1.014 59 L CA 0.130 55.041 54.840 0.118 0.000 0.814 59 L CB 2.022 44.066 42.059 -0.024 0.000 1.257 59 L HN 0.893 nan 8.230 nan 0.000 0.424 60 T N 1.659 116.249 114.554 0.059 0.000 2.906 60 T HA 0.818 5.168 4.350 -0.000 0.000 0.295 60 T C -0.954 173.794 174.700 0.079 0.000 1.075 60 T CA -0.456 61.643 62.100 -0.002 0.000 1.005 60 T CB 1.586 70.443 68.868 -0.018 0.000 1.136 60 T HN 0.800 nan 8.240 nan 0.000 0.498 61 Y N -1.135 119.158 120.300 -0.012 0.000 2.604 61 Y HA 0.648 5.197 4.550 -0.000 0.000 0.331 61 Y C -1.099 174.801 175.900 0.001 0.000 1.158 61 Y CA -1.461 56.624 58.100 -0.026 0.000 1.056 61 Y CB 1.039 39.453 38.460 -0.077 0.000 1.330 61 Y HN 0.544 nan 8.280 nan 0.000 0.457 62 Q N 2.049 121.968 119.800 0.198 0.000 2.259 62 Q HA 0.592 4.931 4.340 -0.000 0.000 0.249 62 Q C -0.716 175.396 176.000 0.187 0.000 0.914 62 Q CA -0.268 55.606 55.803 0.119 0.000 0.904 62 Q CB 2.056 30.850 28.738 0.093 0.000 1.213 62 Q HN 0.849 nan 8.270 nan 0.000 0.428 63 S N 0.867 116.634 115.700 0.112 0.000 2.851 63 S HA 0.533 5.003 4.470 -0.000 0.000 0.313 63 S C -0.966 173.667 174.600 0.056 0.000 1.163 63 S CA -0.740 57.550 58.200 0.150 0.000 0.850 63 S CB 0.454 63.795 63.200 0.235 0.000 1.245 63 S HN 0.500 nan 8.310 nan 0.000 0.558 64 F N 2.054 121.986 119.950 -0.030 0.000 2.623 64 F HA 0.329 4.856 4.527 -0.000 0.000 0.381 64 F C 1.470 177.217 175.800 -0.089 0.000 1.081 64 F CA 1.822 59.778 58.000 -0.073 0.000 1.293 64 F CB -0.109 38.879 39.000 -0.020 0.000 1.006 64 F HN 0.877 nan 8.300 nan 0.000 0.578 65 G N 4.672 112.902 108.800 -0.950 0.000 2.162 65 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 65 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 65 G C 0.227 175.006 174.900 -0.201 0.000 0.976 65 G CA 0.206 44.929 45.100 -0.628 0.000 0.655 65 G HN 1.496 nan 8.290 nan 0.000 0.533 66 H N -1.169 117.808 119.070 -0.155 0.000 2.826 66 H HA -0.148 4.407 4.556 -0.000 0.000 0.306 66 H C 0.559 175.856 175.328 -0.052 0.000 1.235 66 H CA 1.254 57.256 56.048 -0.077 0.000 1.150 66 H CB -1.700 28.015 29.762 -0.080 0.000 1.409 66 H HN 0.546 nan 8.280 nan 0.000 0.420 67 S N 0.415 116.119 115.700 0.007 0.000 2.480 67 S HA 0.282 4.752 4.470 -0.000 0.000 0.286 67 S C 0.616 175.205 174.600 -0.018 0.000 1.180 67 S CA -0.783 57.421 58.200 0.007 0.000 1.075 67 S CB 1.776 64.986 63.200 0.016 0.000 0.996 67 S HN 0.351 nan 8.310 nan 0.000 0.487 68 K N 5.031 125.409 120.400 -0.037 0.000 2.263 68 K HA 0.256 4.576 4.320 -0.000 0.000 0.282 68 K C -0.550 175.949 176.600 -0.168 0.000 1.089 68 K CA -0.466 55.769 56.287 -0.087 0.000 0.907 68 K CB 0.104 32.574 32.500 -0.050 0.000 1.148 68 K HN 0.406 nan 8.250 nan 0.000 0.470 69 I N 3.271 123.627 120.570 -0.356 0.000 2.499 69 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 69 I C 0.397 176.255 176.117 -0.433 0.000 0.992 69 I CA -0.277 60.745 61.300 -0.464 0.000 1.297 69 I CB 1.274 38.807 38.000 -0.778 0.000 1.410 69 I HN 0.745 nan 8.210 nan 0.000 0.507 70 E N 1.753 121.839 120.200 -0.190 0.000 2.456 70 E HA 0.821 5.171 4.350 -0.000 0.000 0.276 70 E C -0.716 175.925 176.600 0.070 0.000 0.981 70 E CA -1.092 55.282 56.400 -0.044 0.000 0.814 70 E CB 2.954 32.594 29.700 -0.100 0.000 1.382 70 E HN 0.825 nan 8.360 nan 0.000 0.459 71 G N 0.124 108.989 108.800 0.109 0.000 2.340 71 G HA2 0.291 4.250 3.960 -0.000 0.000 0.298 71 G HA3 0.291 4.250 3.960 -0.000 0.000 0.298 71 G C -1.739 173.215 174.900 0.090 0.000 1.498 71 G CA -1.059 44.020 45.100 -0.035 0.000 0.847 71 G HN 0.273 nan 8.290 nan 0.000 0.594 72 F N 0.344 120.366 119.950 0.120 0.000 2.399 72 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 72 F C 0.080 176.117 175.800 0.395 0.000 1.106 72 F CA -0.212 57.878 58.000 0.149 0.000 1.196 72 F CB 1.331 40.299 39.000 -0.053 0.000 1.163 72 F HN 0.480 nan 8.300 nan 0.000 0.547 73 Y N 2.954 123.548 120.300 0.490 0.000 2.338 73 Y HA 0.687 5.237 4.550 -0.000 0.000 0.333 73 Y C -1.036 175.074 175.900 0.350 0.000 0.968 73 Y CA -1.513 56.845 58.100 0.430 0.000 1.123 73 Y CB 0.996 39.670 38.460 0.356 0.000 1.165 73 Y HN 0.618 nan 8.280 nan 0.000 0.452 74 A N 5.585 128.388 122.820 -0.028 0.000 2.342 74 A HA 0.854 5.174 4.320 -0.000 0.000 0.323 74 A C -1.725 175.683 177.584 -0.293 0.000 1.125 74 A CA -0.633 51.323 52.037 -0.134 0.000 0.785 74 A CB 1.102 20.058 19.000 -0.073 0.000 1.221 74 A HN 0.554 nan 8.150 nan 0.000 0.463 75 V N 2.797 122.566 119.914 -0.242 0.000 2.656 75 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 75 V C -2.621 173.347 176.094 -0.209 0.000 1.051 75 V CA -2.054 60.088 62.300 -0.262 0.000 0.893 75 V CB 1.935 33.627 31.823 -0.217 0.000 0.999 75 V HN 0.756 nan 8.190 nan 0.000 0.426 76 P HA 0.062 nan 4.420 nan 0.000 0.265 76 P C -0.373 176.832 177.300 -0.159 0.000 1.193 76 P CA 0.069 63.007 63.100 -0.270 0.000 0.765 76 P CB 0.374 31.833 31.700 -0.402 0.000 0.823 77 D N 3.380 123.746 120.400 -0.056 0.000 2.934 77 D HA 0.013 4.653 4.640 -0.000 0.000 0.237 77 D C -0.060 176.265 176.300 0.042 0.000 1.158 77 D CA 0.216 54.220 54.000 0.007 0.000 0.971 77 D CB -0.342 40.459 40.800 0.002 0.000 1.123 77 D HN 0.360 nan 8.370 nan 0.000 0.467 78 Q N -1.703 118.157 119.800 0.100 0.000 2.693 78 Q HA 0.366 4.706 4.340 -0.000 0.000 0.306 78 Q C -0.724 175.396 176.000 0.199 0.000 0.969 78 Q CA -1.071 54.810 55.803 0.130 0.000 0.757 78 Q CB 0.171 28.980 28.738 0.118 0.000 1.494 78 Q HN 0.075 nan 8.270 nan 0.000 0.459 79 T N -0.954 113.661 114.554 0.102 0.000 2.834 79 T HA 0.485 4.834 4.350 -0.000 0.000 0.298 79 T C 0.654 175.266 174.700 -0.147 0.000 0.966 79 T CA 0.106 62.213 62.100 0.012 0.000 1.141 79 T CB 0.497 69.360 68.868 -0.007 0.000 0.905 79 T HN 0.699 nan 8.240 nan 0.000 0.535 80 G N 3.712 112.282 108.800 -0.384 0.000 2.494 80 G HA2 0.569 4.529 3.960 -0.000 0.000 0.270 80 G HA3 0.569 4.529 3.960 -0.000 0.000 0.270 80 G C -2.185 172.527 174.900 -0.312 0.000 1.423 80 G CA -1.430 43.202 45.100 -0.779 0.000 1.055 80 G HN 0.685 nan 8.290 nan 0.000 0.536 81 P HA 0.247 nan 4.420 nan 0.000 0.270 81 P C -0.677 176.449 177.300 -0.290 0.000 1.223 81 P CA 0.085 63.046 63.100 -0.231 0.000 0.785 81 P CB 0.493 32.157 31.700 -0.060 0.000 0.923 82 H N 0.263 119.368 119.070 0.059 0.000 2.622 82 H HA 0.360 4.915 4.556 -0.000 0.000 0.363 82 H C -2.275 173.103 175.328 0.083 0.000 1.151 82 H CA -1.986 54.094 56.048 0.054 0.000 1.184 82 H CB 1.407 31.205 29.762 0.060 0.000 1.643 82 H HN 0.325 nan 8.280 nan 0.000 0.531 83 P HA 0.359 nan 4.420 nan 0.000 0.274 83 P C -0.887 176.587 177.300 0.290 0.000 1.246 83 P CA -0.381 62.847 63.100 0.213 0.000 0.795 83 P CB 1.296 33.114 31.700 0.197 0.000 1.006 84 A N 1.378 124.357 122.820 0.266 0.000 2.527 84 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 84 A C -1.353 176.305 177.584 0.124 0.000 1.117 84 A CA -0.781 51.404 52.037 0.246 0.000 0.723 84 A CB 1.190 20.325 19.000 0.224 0.000 1.313 84 A HN 0.464 nan 8.150 nan 0.000 0.411 85 L N 0.387 121.638 121.223 0.047 0.000 2.431 85 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 85 L C -1.234 175.562 176.870 -0.123 0.000 0.978 85 L CA -0.935 53.811 54.840 -0.156 0.000 0.822 85 L CB 2.316 44.102 42.059 -0.455 0.000 1.310 85 L HN 0.432 nan 8.230 nan 0.000 0.409 86 V N 2.946 122.740 119.914 -0.201 0.000 2.357 86 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 86 V C -0.135 175.597 176.094 -0.605 0.000 1.018 86 V CA -0.541 61.569 62.300 -0.316 0.000 0.841 86 V CB 1.703 33.362 31.823 -0.274 0.000 0.991 86 V HN 0.692 nan 8.190 nan 0.000 0.437 87 R N 4.588 124.705 120.500 -0.639 0.000 2.393 87 R HA 0.621 4.960 4.340 -0.000 0.000 0.310 87 R C -1.714 174.223 176.300 -0.605 0.000 0.968 87 R CA -0.416 55.371 56.100 -0.522 0.000 0.867 87 R CB 1.101 31.205 30.300 -0.327 0.000 1.124 87 R HN 0.493 nan 8.270 nan 0.000 0.450 88 F N 3.335 123.231 119.950 -0.089 0.000 2.469 88 F HA 0.299 4.826 4.527 -0.000 0.000 0.332 88 F C 0.508 176.293 175.800 -0.025 0.000 1.103 88 F CA -0.869 57.068 58.000 -0.105 0.000 0.979 88 F CB 1.247 40.185 39.000 -0.103 0.000 1.137 88 F HN 0.670 nan 8.300 nan 0.000 0.463 89 H N 0.022 119.201 119.070 0.181 0.000 2.509 89 H HA 0.716 5.272 4.556 -0.000 0.000 0.359 89 H C 0.257 175.691 175.328 0.177 0.000 1.253 89 H CA -1.101 55.035 56.048 0.146 0.000 1.373 89 H CB 0.272 30.089 29.762 0.092 0.000 1.555 89 H HN 0.727 nan 8.280 nan 0.000 0.586 90 G N -0.702 108.365 108.800 0.446 0.000 2.572 90 G HA2 0.134 4.094 3.960 -0.000 0.000 0.261 90 G HA3 0.134 4.094 3.960 -0.000 0.000 0.261 90 G C -1.072 174.090 174.900 0.438 0.000 1.197 90 G CA -0.762 44.569 45.100 0.384 0.000 0.870 90 G HN 0.753 nan 8.290 nan 0.000 0.548 91 Y N 1.070 121.498 120.300 0.214 0.000 2.745 91 Y HA -0.068 4.482 4.550 -0.000 0.000 0.335 91 Y C 1.381 177.385 175.900 0.173 0.000 1.212 91 Y CA 1.133 59.343 58.100 0.183 0.000 1.535 91 Y CB 0.172 38.687 38.460 0.092 0.000 1.220 91 Y HN 0.828 nan 8.280 nan 0.000 0.531 92 N N 2.851 121.453 118.700 -0.164 0.000 2.693 92 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 92 N C -0.453 175.057 175.510 0.000 0.000 1.119 92 N CA 1.204 54.206 53.050 -0.079 0.000 0.717 92 N CB -1.132 37.413 38.487 0.098 0.000 1.071 92 N HN 0.726 nan 8.380 nan 0.000 0.555 93 A N -1.320 121.520 122.820 0.033 0.000 2.594 93 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 93 A C 0.482 178.094 177.584 0.048 0.000 1.227 93 A CA 0.318 52.428 52.037 0.122 0.000 0.952 93 A CB 0.354 19.503 19.000 0.249 0.000 1.161 93 A HN 0.351 nan 8.150 nan 0.000 0.524 94 S N 0.200 115.726 115.700 -0.289 0.000 2.438 94 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 94 S C -1.315 173.165 174.600 -0.200 0.000 1.141 94 S CA -0.216 57.798 58.200 -0.310 0.000 1.080 94 S CB 0.080 62.799 63.200 -0.802 0.000 0.978 94 S HN 0.288 nan 8.310 nan 0.000 0.479 95 Y N 2.556 122.826 120.300 -0.051 0.000 2.341 95 Y HA 0.297 4.846 4.550 -0.000 0.000 0.338 95 Y C 0.479 176.402 175.900 0.038 0.000 0.965 95 Y CA -1.009 57.096 58.100 0.009 0.000 1.108 95 Y CB 1.144 39.631 38.460 0.045 0.000 1.180 95 Y HN 0.670 nan 8.280 nan 0.000 0.458 96 D N 2.712 123.207 120.400 0.159 0.000 2.701 96 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 96 D C 1.360 177.786 176.300 0.210 0.000 1.155 96 D CA 1.848 55.950 54.000 0.170 0.000 0.649 96 D CB -1.019 39.892 40.800 0.184 0.000 1.050 96 D HN 1.092 nan 8.370 nan 0.000 0.425 97 G N -1.154 107.732 108.800 0.144 0.000 2.180 97 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.263 97 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.263 97 G C 1.208 176.221 174.900 0.189 0.000 0.989 97 G CA 1.014 46.214 45.100 0.167 0.000 0.692 97 G HN 1.646 nan 8.290 nan 0.000 0.526 98 G N -0.703 108.172 108.800 0.126 0.000 2.203 98 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 98 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 98 G C 1.219 176.132 174.900 0.022 0.000 1.012 98 G CA 0.950 46.110 45.100 0.100 0.000 0.749 98 G HN 1.510 nan 8.290 nan 0.000 0.512 99 I N -0.326 120.176 120.570 -0.113 0.000 2.194 99 I HA -0.267 3.902 4.170 -0.000 0.000 0.246 99 I C 2.569 178.444 176.117 -0.402 0.000 1.093 99 I CA 2.098 63.154 61.300 -0.406 0.000 1.355 99 I CB -0.091 37.411 38.000 -0.830 0.000 1.046 99 I HN 0.459 nan 8.210 nan 0.000 0.413 100 H N 0.221 119.280 119.070 -0.019 0.000 2.421 100 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 100 H C 1.697 177.004 175.328 -0.035 0.000 1.087 100 H CA 1.518 57.573 56.048 0.011 0.000 1.330 100 H CB -0.437 29.372 29.762 0.077 0.000 1.388 100 H HN 0.495 nan 8.280 nan 0.000 0.526 101 D N 0.457 120.903 120.400 0.076 0.000 2.162 101 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 101 D C 2.188 178.565 176.300 0.128 0.000 0.967 101 D CA 0.261 54.294 54.000 0.055 0.000 0.840 101 D CB 0.310 41.176 40.800 0.110 0.000 0.972 101 D HN 0.192 nan 8.370 nan 0.000 0.482 102 I N 1.117 121.756 120.570 0.116 0.000 2.252 102 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 102 I C 2.610 178.776 176.117 0.082 0.000 1.102 102 I CA 0.658 62.054 61.300 0.160 0.000 1.385 102 I CB -1.195 36.856 38.000 0.085 0.000 1.064 102 I HN -0.121 nan 8.210 nan 0.000 0.414 103 V N 1.489 121.340 119.914 -0.104 0.000 2.407 103 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 103 V C 2.266 178.345 176.094 -0.025 0.000 1.055 103 V CA 1.566 63.761 62.300 -0.175 0.000 1.049 103 V CB -0.780 30.746 31.823 -0.495 0.000 0.662 103 V HN 0.394 nan 8.190 nan 0.000 0.455 104 N N -0.842 117.852 118.700 -0.011 0.000 2.166 104 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 104 N C 1.533 177.091 175.510 0.080 0.000 1.019 104 N CA 1.501 54.551 53.050 -0.001 0.000 0.856 104 N CB -0.406 38.013 38.487 -0.114 0.000 0.993 104 N HN 0.626 nan 8.380 nan 0.000 0.426 105 W N 1.405 122.757 121.300 0.085 0.000 2.363 105 W HA -0.016 4.644 4.660 -0.000 0.000 0.296 105 W C 2.414 179.072 176.519 0.231 0.000 1.212 105 W CA 1.113 58.530 57.345 0.121 0.000 1.260 105 W CB -0.212 29.267 29.460 0.032 0.000 1.131 105 W HN 0.044 nan 8.180 nan 0.000 0.530 106 A N -0.184 122.833 122.820 0.329 0.000 1.969 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 106 A C 1.869 179.524 177.584 0.118 0.000 1.169 106 A CA 1.140 53.281 52.037 0.174 0.000 0.635 106 A CB -0.891 18.129 19.000 0.034 0.000 0.810 106 A HN 0.303 nan 8.150 nan 0.000 0.445 107 L N -1.281 120.014 121.223 0.120 0.000 2.201 107 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 107 L C 2.236 179.121 176.870 0.025 0.000 1.105 107 L CA 0.878 55.744 54.840 0.043 0.000 0.775 107 L CB -0.552 41.516 42.059 0.014 0.000 0.913 107 L HN 0.502 nan 8.230 nan 0.000 0.440 108 H N -0.437 118.684 119.070 0.084 0.000 2.546 108 H HA 0.005 4.561 4.556 -0.000 0.000 0.277 108 H C 1.560 176.873 175.328 -0.026 0.000 1.004 108 H CA 0.915 57.031 56.048 0.114 0.000 1.231 108 H CB 0.517 30.468 29.762 0.313 0.000 1.382 108 H HN 0.505 nan 8.280 nan 0.000 0.580 109 G N -0.190 108.613 108.800 0.004 0.000 2.183 109 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.168 109 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.168 109 G C -0.691 173.998 174.900 -0.352 0.000 1.008 109 G CA -0.531 44.426 45.100 -0.238 0.000 0.677 109 G HN 0.269 nan 8.290 nan 0.000 0.498 110 Y N 0.860 121.240 120.300 0.133 0.000 2.352 110 Y HA 0.692 5.242 4.550 -0.000 0.000 0.339 110 Y C 0.635 176.567 175.900 0.053 0.000 0.992 110 Y CA -0.527 57.639 58.100 0.110 0.000 1.100 110 Y CB 1.926 40.472 38.460 0.144 0.000 1.192 110 Y HN 0.388 nan 8.280 nan 0.000 0.458 111 A N 2.841 125.777 122.820 0.194 0.000 2.395 111 A HA 0.512 4.832 4.320 -0.000 0.000 0.286 111 A C -0.173 177.565 177.584 0.257 0.000 1.193 111 A CA -0.115 51.990 52.037 0.114 0.000 0.852 111 A CB -0.453 18.684 19.000 0.229 0.000 1.118 111 A HN 0.709 nan 8.150 nan 0.000 0.524 112 T N 2.795 117.474 114.554 0.208 0.000 2.829 112 T HA 0.540 4.889 4.350 -0.000 0.000 0.280 112 T C -1.037 173.924 174.700 0.435 0.000 0.999 112 T CA -0.121 62.130 62.100 0.252 0.000 0.983 112 T CB 0.837 69.799 68.868 0.156 0.000 0.968 112 T HN 0.485 nan 8.240 nan 0.000 0.446 113 F N 2.216 122.294 119.950 0.214 0.000 2.467 113 F HA 0.666 5.193 4.527 -0.000 0.000 0.336 113 F C 0.164 175.975 175.800 0.019 0.000 1.123 113 F CA -1.245 56.882 58.000 0.210 0.000 0.964 113 F CB 1.253 40.343 39.000 0.150 0.000 1.136 113 F HN 0.620 nan 8.300 nan 0.000 0.447 114 G N 7.593 116.094 108.800 -0.497 0.000 2.741 114 G HA2 0.309 4.269 3.960 -0.000 0.000 0.336 114 G HA3 0.309 4.269 3.960 -0.000 0.000 0.336 114 G C -0.367 173.977 174.900 -0.927 0.000 1.022 114 G CA -0.715 44.059 45.100 -0.542 0.000 1.193 114 G HN 0.797 nan 8.290 nan 0.000 0.455 115 M N 3.154 122.069 119.600 -1.141 0.000 2.269 115 M HA 0.222 4.702 4.480 -0.000 0.000 0.350 115 M C -0.455 175.693 176.300 -0.253 0.000 1.429 115 M CA 0.091 54.936 55.300 -0.759 0.000 1.063 115 M CB 0.322 32.796 32.600 -0.211 0.000 1.841 115 M HN 0.198 nan 8.290 nan 0.000 0.455 116 L N 6.225 127.371 121.223 -0.129 0.000 2.276 116 L HA 0.324 4.664 4.340 -0.000 0.000 0.286 116 L C -0.480 176.400 176.870 0.017 0.000 1.061 116 L CA -0.964 53.900 54.840 0.040 0.000 0.807 116 L CB 1.070 43.123 42.059 -0.011 0.000 1.177 116 L HN 0.440 nan 8.230 nan 0.000 0.429 117 V N 4.326 124.251 119.914 0.018 0.000 2.470 117 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 117 V C 0.828 176.858 176.094 -0.107 0.000 1.040 117 V CA -0.594 61.644 62.300 -0.103 0.000 1.008 117 V CB 0.293 31.966 31.823 -0.249 0.000 0.990 117 V HN 0.721 nan 8.190 nan 0.000 0.477 118 R N 4.327 124.752 120.500 -0.125 0.000 3.411 118 R HA -0.095 4.245 4.340 -0.000 0.000 0.241 118 R C 1.513 177.768 176.300 -0.074 0.000 0.689 118 R CA 0.968 57.014 56.100 -0.090 0.000 1.022 118 R CB -0.691 29.546 30.300 -0.105 0.000 0.958 118 R HN 1.234 nan 8.270 nan 0.000 0.361 119 G N 2.043 110.830 108.800 -0.022 0.000 2.220 119 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.269 119 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.269 119 G C 0.677 175.559 174.900 -0.031 0.000 0.977 119 G CA 0.893 46.029 45.100 0.059 0.000 0.634 119 G HN 0.649 nan 8.290 nan 0.000 0.539 120 Q N -0.915 118.702 119.800 -0.304 0.000 2.141 120 Q HA 0.363 4.703 4.340 -0.000 0.000 0.207 120 Q C 2.733 178.623 176.000 -0.184 0.000 0.996 120 Q CA 0.506 56.055 55.803 -0.423 0.000 0.850 120 Q CB -0.331 28.029 28.738 -0.628 0.000 0.952 120 Q HN 0.411 nan 8.270 nan 0.000 0.512 121 G N -0.403 108.300 108.800 -0.162 0.000 2.650 121 G HA2 0.338 4.298 3.960 -0.000 0.000 0.214 121 G HA3 0.338 4.298 3.960 -0.000 0.000 0.214 121 G C 0.348 175.189 174.900 -0.099 0.000 1.136 121 G CA 0.664 45.630 45.100 -0.224 0.000 0.789 121 G HN 0.500 nan 8.290 nan 0.000 0.536 122 G N -1.895 106.873 108.800 -0.052 0.000 2.333 122 G HA2 0.490 4.450 3.960 -0.000 0.000 0.288 122 G HA3 0.490 4.450 3.960 -0.000 0.000 0.288 122 G C -0.553 174.319 174.900 -0.046 0.000 1.286 122 G CA 0.177 45.244 45.100 -0.055 0.000 0.865 122 G HN 1.057 nan 8.290 nan 0.000 0.506 123 S N -1.201 114.463 115.700 -0.060 0.000 3.282 123 S HA -0.103 4.367 4.470 -0.000 0.000 0.856 123 S C -0.012 174.566 174.600 -0.037 0.000 1.110 123 S CA 0.869 59.029 58.200 -0.065 0.000 1.106 123 S CB -0.270 62.884 63.200 -0.076 0.000 0.770 123 S HN 1.187 nan 8.310 nan 0.000 0.262 124 E N 0.736 120.913 120.200 -0.037 0.000 2.343 124 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 124 E C -0.739 175.864 176.600 0.005 0.000 1.047 124 E CA -0.482 55.913 56.400 -0.009 0.000 0.874 124 E CB 0.748 30.441 29.700 -0.011 0.000 1.033 124 E HN 0.479 nan 8.360 nan 0.000 0.409 125 D N 2.583 123.004 120.400 0.034 0.000 2.473 125 D HA 0.092 4.732 4.640 -0.000 0.000 0.253 125 D C 0.336 176.669 176.300 0.054 0.000 1.233 125 D CA -0.466 53.566 54.000 0.052 0.000 0.908 125 D CB 1.399 42.259 40.800 0.099 0.000 1.170 125 D HN 0.452 nan 8.370 nan 0.000 0.558 126 T N -0.205 114.374 114.554 0.042 0.000 3.088 126 T HA 0.049 4.399 4.350 -0.000 0.000 0.259 126 T C 0.966 175.688 174.700 0.037 0.000 1.122 126 T CA 0.031 62.149 62.100 0.030 0.000 1.095 126 T CB -0.309 68.565 68.868 0.010 0.000 0.930 126 T HN 0.318 nan 8.240 nan 0.000 0.508 127 S N 1.784 117.521 115.700 0.063 0.000 2.537 127 S HA 0.372 4.842 4.470 -0.000 0.000 0.286 127 S C 0.292 174.929 174.600 0.062 0.000 1.299 127 S CA -0.902 57.344 58.200 0.076 0.000 1.067 127 S CB 0.398 63.667 63.200 0.116 0.000 0.864 127 S HN 0.231 nan 8.310 nan 0.000 0.494 128 V N 3.392 123.337 119.914 0.052 0.000 3.185 128 V HA 0.221 4.341 4.120 -0.000 0.000 0.305 128 V C 0.891 177.014 176.094 0.047 0.000 1.090 128 V CA -0.424 61.903 62.300 0.046 0.000 1.107 128 V CB 1.154 33.000 31.823 0.038 0.000 1.061 128 V HN 1.020 nan 8.190 nan 0.000 0.480 129 T N 4.626 119.209 114.554 0.050 0.000 2.781 129 T HA 0.282 4.632 4.350 -0.000 0.000 0.305 129 T C -1.545 173.195 174.700 0.066 0.000 1.001 129 T CA -0.657 61.477 62.100 0.058 0.000 0.950 129 T CB 1.187 70.112 68.868 0.095 0.000 0.955 129 T HN 0.634 nan 8.240 nan 0.000 0.471 130 P HA 0.131 nan 4.420 nan 0.000 0.218 130 P C 0.802 178.147 177.300 0.074 0.000 1.149 130 P CA 0.605 63.742 63.100 0.062 0.000 0.817 130 P CB 0.267 32.002 31.700 0.059 0.000 0.785 131 G N -2.295 106.567 108.800 0.103 0.000 2.619 131 G HA2 0.498 4.458 3.960 -0.000 0.000 0.305 131 G HA3 0.498 4.458 3.960 -0.000 0.000 0.305 131 G C -0.737 174.257 174.900 0.156 0.000 1.330 131 G CA -0.265 44.902 45.100 0.111 0.000 0.789 131 G HN 0.150 nan 8.290 nan 0.000 0.487 132 G N -1.078 107.798 108.800 0.128 0.000 2.491 132 G HA2 0.549 4.509 3.960 -0.000 0.000 0.238 132 G HA3 0.549 4.509 3.960 -0.000 0.000 0.238 132 G C -0.116 174.942 174.900 0.264 0.000 1.277 132 G CA 0.818 45.982 45.100 0.107 0.000 0.851 132 G HN 1.465 nan 8.290 nan 0.000 0.573 133 H N -1.555 117.593 119.070 0.130 0.000 2.990 133 H HA 0.726 5.282 4.556 -0.000 0.000 0.336 133 H C -0.066 175.336 175.328 0.123 0.000 1.306 133 H CA -0.544 55.616 56.048 0.186 0.000 1.118 133 H CB 0.834 30.588 29.762 -0.014 0.000 1.856 133 H HN 0.732 nan 8.280 nan 0.000 0.538 134 A N 1.169 124.157 122.820 0.281 0.000 2.366 134 A HA 0.380 4.700 4.320 -0.000 0.000 0.249 134 A C -0.166 177.445 177.584 0.046 0.000 1.084 134 A CA -0.537 51.569 52.037 0.115 0.000 0.794 134 A CB 0.011 19.098 19.000 0.146 0.000 1.034 134 A HN 0.756 nan 8.150 nan 0.000 0.491 135 L N 1.747 122.947 121.223 -0.038 0.000 2.660 135 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 135 L C 0.758 177.593 176.870 -0.058 0.000 1.194 135 L CA 2.221 57.010 54.840 -0.086 0.000 0.945 135 L CB -0.945 41.069 42.059 -0.076 0.000 1.212 135 L HN 1.726 nan 8.230 nan 0.000 0.490 136 G N 4.373 113.067 108.800 -0.178 0.000 2.353 136 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.615 136 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.615 136 G C -0.093 174.599 174.900 -0.347 0.000 1.280 136 G CA -0.162 44.783 45.100 -0.259 0.000 1.000 136 G HN 0.585 nan 8.290 nan 0.000 0.516 137 W N -0.218 121.016 121.300 -0.111 0.000 2.996 137 W HA 0.146 4.806 4.660 0.000 0.000 0.270 137 W C 2.396 178.662 176.519 -0.421 0.000 1.280 137 W CA 0.478 57.475 57.345 -0.580 0.000 1.549 137 W CB -0.281 28.483 29.460 -1.162 0.000 1.079 137 W HN 0.357 nan 8.180 nan 0.000 0.629 138 M N 0.423 120.146 119.600 0.204 0.000 2.195 138 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 138 M C 1.666 178.021 176.300 0.092 0.000 1.066 138 M CA 1.977 57.412 55.300 0.225 0.000 1.089 138 M CB -1.926 30.807 32.600 0.222 0.000 1.377 138 M HN -0.031 nan 8.290 nan 0.000 0.411 139 T N -3.885 110.616 114.554 -0.088 0.000 3.084 139 T HA 0.177 4.527 4.350 -0.000 0.000 0.270 139 T C 0.507 174.998 174.700 -0.350 0.000 1.008 139 T CA -0.461 61.494 62.100 -0.241 0.000 0.900 139 T CB 0.329 68.914 68.868 -0.471 0.000 1.084 139 T HN 0.216 nan 8.240 nan 0.000 0.538 140 K N 1.753 121.845 120.400 -0.512 0.000 2.436 140 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 140 K C 1.304 177.753 176.600 -0.252 0.000 1.044 140 K CA 0.958 56.853 56.287 -0.653 0.000 1.028 140 K CB -0.477 31.640 32.500 -0.639 0.000 0.919 140 K HN 0.428 nan 8.250 nan 0.000 0.474 141 G N 4.534 113.252 108.800 -0.136 0.000 2.203 141 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 141 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 141 G C 0.498 175.457 174.900 0.098 0.000 1.012 141 G CA 0.423 45.524 45.100 0.003 0.000 0.749 141 G HN 0.818 nan 8.290 nan 0.000 0.512 142 I N -0.367 120.223 120.570 0.032 0.000 2.916 142 I HA 0.041 4.211 4.170 -0.000 0.000 0.267 142 I C 2.121 178.202 176.117 -0.060 0.000 1.263 142 I CA 0.716 61.996 61.300 -0.033 0.000 1.471 142 I CB 0.014 37.825 38.000 -0.315 0.000 1.089 142 I HN 0.365 nan 8.210 nan 0.000 0.468 143 L N -0.381 120.848 121.223 0.010 0.000 2.599 143 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 143 L C 0.616 177.503 176.870 0.029 0.000 1.141 143 L CA 0.126 54.992 54.840 0.043 0.000 0.877 143 L CB -0.368 41.743 42.059 0.086 0.000 1.009 143 L HN 0.192 nan 8.230 nan 0.000 0.447 144 S N -0.476 115.237 115.700 0.020 0.000 2.563 144 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 144 S C 0.690 175.282 174.600 -0.013 0.000 1.155 144 S CA -0.889 57.308 58.200 -0.006 0.000 0.928 144 S CB 1.317 64.523 63.200 0.010 0.000 1.107 144 S HN 0.328 nan 8.310 nan 0.000 0.462 145 K N 2.441 122.743 120.400 -0.163 0.000 2.211 145 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 145 K C 0.417 177.003 176.600 -0.022 0.000 1.047 145 K CA 1.788 57.895 56.287 -0.301 0.000 0.935 145 K CB -0.307 31.353 32.500 -1.401 0.000 0.728 145 K HN 0.494 nan 8.250 nan 0.000 0.452 146 D N 1.206 121.614 120.400 0.014 0.000 2.224 146 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 146 D C 1.736 178.132 176.300 0.159 0.000 0.965 146 D CA 1.836 55.928 54.000 0.153 0.000 0.852 146 D CB 0.150 41.014 40.800 0.106 0.000 0.947 146 D HN 0.597 nan 8.370 nan 0.000 0.494 147 T N -3.001 111.627 114.554 0.125 0.000 3.023 147 T HA -0.004 4.346 4.350 -0.000 0.000 0.253 147 T C 0.705 175.459 174.700 0.089 0.000 1.038 147 T CA -0.545 61.621 62.100 0.111 0.000 0.962 147 T CB -0.373 68.545 68.868 0.082 0.000 1.018 147 T HN -0.081 nan 8.240 nan 0.000 0.521 148 Y N 2.575 122.842 120.300 -0.056 0.000 2.632 148 Y HA 0.185 4.735 4.550 -0.000 0.000 0.329 148 Y C 1.393 177.152 175.900 -0.235 0.000 1.174 148 Y CA -1.904 56.088 58.100 -0.180 0.000 1.469 148 Y CB 0.086 38.356 38.460 -0.316 0.000 1.242 148 Y HN 0.215 nan 8.280 nan 0.000 0.540 149 Y N 5.400 125.131 120.300 -0.948 0.000 2.073 149 Y HA -0.438 4.112 4.550 -0.000 0.000 0.270 149 Y C 1.358 176.747 175.900 -0.852 0.000 1.226 149 Y CA 2.567 60.154 58.100 -0.855 0.000 1.117 149 Y CB -0.856 37.035 38.460 -0.947 0.000 0.939 149 Y HN 0.765 nan 8.280 nan 0.000 0.504 150 Y N 0.150 119.755 120.300 -1.157 0.000 2.616 150 Y HA -0.073 4.477 4.550 -0.000 0.000 0.296 150 Y C 2.615 178.092 175.900 -0.704 0.000 1.154 150 Y CA 1.163 58.709 58.100 -0.923 0.000 1.325 150 Y CB -0.548 37.429 38.460 -0.804 0.000 1.007 150 Y HN 0.163 nan 8.280 nan 0.000 0.542 151 R N 0.033 120.273 120.500 -0.434 0.000 2.070 151 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 151 R C 2.550 178.734 176.300 -0.193 0.000 1.138 151 R CA 1.636 57.715 56.100 -0.035 0.000 0.936 151 R CB -0.835 29.439 30.300 -0.043 0.000 0.839 151 R HN 0.397 nan 8.270 nan 0.000 0.429 152 G N -0.086 108.523 108.800 -0.318 0.000 2.422 152 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 152 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 152 G C 1.426 176.278 174.900 -0.080 0.000 1.146 152 G CA 0.891 45.879 45.100 -0.186 0.000 0.769 152 G HN 0.246 nan 8.290 nan 0.000 0.547 153 V N 0.008 119.806 119.914 -0.193 0.000 2.343 153 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 153 V C 2.460 178.673 176.094 0.198 0.000 1.051 153 V CA 1.338 63.597 62.300 -0.069 0.000 1.036 153 V CB -0.694 31.029 31.823 -0.166 0.000 0.654 153 V HN 0.360 nan 8.190 nan 0.000 0.451 154 Y N 0.025 120.369 120.300 0.074 0.000 2.181 154 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 154 Y C 2.296 178.230 175.900 0.057 0.000 1.146 154 Y CA 0.773 58.922 58.100 0.082 0.000 1.164 154 Y CB -0.837 37.766 38.460 0.239 0.000 0.982 154 Y HN 0.180 nan 8.280 nan 0.000 0.515 155 L N -0.527 120.847 121.223 0.252 0.000 2.056 155 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 155 L C 2.027 178.998 176.870 0.169 0.000 1.078 155 L CA 1.342 56.280 54.840 0.163 0.000 0.749 155 L CB -0.561 41.544 42.059 0.077 0.000 0.901 155 L HN 0.077 nan 8.230 nan 0.000 0.433 156 D N 0.419 120.934 120.400 0.192 0.000 2.182 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 156 D C 2.185 178.672 176.300 0.312 0.000 0.986 156 D CA 1.517 55.683 54.000 0.277 0.000 0.847 156 D CB -0.022 40.912 40.800 0.224 0.000 0.942 156 D HN 0.353 nan 8.370 nan 0.000 0.467 157 A N 0.583 123.542 122.820 0.232 0.000 1.873 157 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 157 A C 2.561 180.254 177.584 0.181 0.000 1.186 157 A CA 1.123 53.319 52.037 0.264 0.000 0.616 157 A CB -0.706 18.251 19.000 -0.073 0.000 0.823 157 A HN 0.146 nan 8.150 nan 0.000 0.442 158 V N 0.206 120.167 119.914 0.078 0.000 2.343 158 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 158 V C 2.693 178.775 176.094 -0.019 0.000 1.051 158 V CA 2.321 64.631 62.300 0.016 0.000 1.036 158 V CB -0.819 31.004 31.823 0.000 0.000 0.654 158 V HN 0.620 nan 8.190 nan 0.000 0.451 159 R N 1.252 121.753 120.500 0.001 0.000 2.096 159 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 159 R C 2.132 178.199 176.300 -0.388 0.000 1.127 159 R CA 1.907 57.931 56.100 -0.128 0.000 0.968 159 R CB -1.124 29.185 30.300 0.015 0.000 0.861 159 R HN 0.446 nan 8.270 nan 0.000 0.440 160 A N 0.440 123.104 122.820 -0.260 0.000 1.940 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 160 A C 2.308 179.721 177.584 -0.285 0.000 1.176 160 A CA 1.620 53.467 52.037 -0.316 0.000 0.631 160 A CB -0.606 18.556 19.000 0.271 0.000 0.814 160 A HN 0.366 nan 8.150 nan 0.000 0.446 161 L N -0.829 120.308 121.223 -0.143 0.000 2.056 161 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 161 L C 2.617 179.342 176.870 -0.242 0.000 1.078 161 L CA 1.650 56.404 54.840 -0.144 0.000 0.749 161 L CB -0.612 41.410 42.059 -0.062 0.000 0.901 161 L HN 0.470 nan 8.230 nan 0.000 0.433 162 E N -0.432 119.617 120.200 -0.253 0.000 2.110 162 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 162 E C 2.259 178.620 176.600 -0.397 0.000 0.988 162 E CA 1.281 57.518 56.400 -0.271 0.000 0.804 162 E CB -0.114 29.456 29.700 -0.217 0.000 0.745 162 E HN 0.274 nan 8.360 nan 0.000 0.458 163 V N 1.658 121.246 119.914 -0.543 0.000 2.307 163 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 163 V C 2.254 177.680 176.094 -1.113 0.000 1.045 163 V CA 1.189 63.041 62.300 -0.747 0.000 1.024 163 V CB -0.321 30.988 31.823 -0.858 0.000 0.651 163 V HN 0.278 nan 8.190 nan 0.000 0.449 164 I N 1.090 121.110 120.570 -0.916 0.000 2.208 164 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 164 I C 2.688 178.439 176.117 -0.609 0.000 1.097 164 I CA 2.078 62.858 61.300 -0.868 0.000 1.363 164 I CB -1.302 36.486 38.000 -0.353 0.000 1.051 164 I HN 0.614 nan 8.210 nan 0.000 0.413 165 Q N 0.644 120.194 119.800 -0.417 0.000 2.369 165 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 165 Q C 1.875 177.720 176.000 -0.259 0.000 0.963 165 Q CA 1.410 57.055 55.803 -0.264 0.000 0.894 165 Q CB -0.454 28.159 28.738 -0.208 0.000 0.965 165 Q HN 0.494 nan 8.270 nan 0.000 0.475 166 S N -0.438 115.034 115.700 -0.381 0.000 2.522 166 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 166 S C 0.076 174.618 174.600 -0.097 0.000 0.986 166 S CA -0.537 57.515 58.200 -0.248 0.000 0.929 166 S CB -0.253 62.785 63.200 -0.270 0.000 0.769 166 S HN 0.238 nan 8.310 nan 0.000 0.529 167 F N 3.656 123.539 119.950 -0.113 0.000 2.495 167 F HA 0.334 4.861 4.527 -0.000 0.000 0.365 167 F C -0.862 174.912 175.800 -0.043 0.000 1.090 167 F CA -2.885 55.066 58.000 -0.081 0.000 1.235 167 F CB 0.102 39.060 39.000 -0.069 0.000 1.119 167 F HN 0.042 nan 8.300 nan 0.000 0.562 168 P HA -0.192 nan 4.420 nan 0.000 0.218 168 P C 0.942 178.283 177.300 0.067 0.000 1.149 168 P CA 1.511 64.656 63.100 0.076 0.000 0.817 168 P CB 0.040 31.766 31.700 0.044 0.000 0.785 169 E N 0.420 120.680 120.200 0.099 0.000 2.511 169 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 169 E C 0.146 176.824 176.600 0.130 0.000 1.066 169 E CA 0.244 56.692 56.400 0.080 0.000 0.871 169 E CB -0.384 29.394 29.700 0.131 0.000 0.863 169 E HN 0.080 nan 8.360 nan 0.000 0.520 170 V N 2.409 122.427 119.914 0.174 0.000 2.427 170 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 170 V C -0.100 176.037 176.094 0.071 0.000 1.034 170 V CA -0.821 61.584 62.300 0.174 0.000 0.893 170 V CB 1.585 33.532 31.823 0.206 0.000 0.982 170 V HN 0.081 nan 8.190 nan 0.000 0.452 171 D N 3.930 124.371 120.400 0.069 0.000 2.352 171 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 171 D C 1.388 177.670 176.300 -0.029 0.000 1.224 171 D CA -0.168 53.852 54.000 0.033 0.000 0.879 171 D CB 1.120 41.968 40.800 0.079 0.000 1.057 171 D HN 0.820 nan 8.370 nan 0.000 0.491 172 E N 3.324 123.422 120.200 -0.170 0.000 2.209 172 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 172 E C 0.548 176.980 176.600 -0.280 0.000 0.993 172 E CA 1.117 57.354 56.400 -0.271 0.000 0.819 172 E CB -0.217 29.247 29.700 -0.394 0.000 0.745 172 E HN 0.566 nan 8.360 nan 0.000 0.477 173 H N 0.670 119.746 119.070 0.009 0.000 2.551 173 H HA 0.221 4.777 4.556 -0.000 0.000 0.266 173 H C 0.372 175.714 175.328 0.023 0.000 0.977 173 H CA 0.488 56.542 56.048 0.009 0.000 1.163 173 H CB 0.257 30.024 29.762 0.007 0.000 1.381 173 H HN 0.130 nan 8.280 nan 0.000 0.581 174 R N 0.826 121.392 120.500 0.109 0.000 2.738 174 R HA 0.384 4.723 4.340 -0.000 0.000 0.280 174 R C -0.692 175.665 176.300 0.096 0.000 1.456 174 R CA -0.116 56.049 56.100 0.108 0.000 1.612 174 R CB 0.914 31.290 30.300 0.126 0.000 1.286 174 R HN 0.029 nan 8.270 nan 0.000 0.660 175 I N 0.260 120.862 120.570 0.055 0.000 2.441 175 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 175 I C 0.512 176.637 176.117 0.012 0.000 0.994 175 I CA -0.838 60.484 61.300 0.036 0.000 1.144 175 I CB 2.191 40.192 38.000 0.003 0.000 1.314 175 I HN 0.292 nan 8.210 nan 0.000 0.445 176 G N 4.384 113.172 108.800 -0.020 0.000 2.519 176 G HA2 0.691 4.651 3.960 -0.000 0.000 0.307 176 G HA3 0.691 4.651 3.960 -0.000 0.000 0.307 176 G C -1.076 173.780 174.900 -0.073 0.000 1.266 176 G CA -0.532 44.539 45.100 -0.048 0.000 0.970 176 G HN 0.474 nan 8.290 nan 0.000 0.481 177 V N -0.573 119.325 119.914 -0.025 0.000 2.495 177 V HA 0.861 4.981 4.120 -0.000 0.000 0.298 177 V C -0.065 176.032 176.094 0.005 0.000 1.031 177 V CA -0.967 61.349 62.300 0.027 0.000 0.871 177 V CB 0.765 32.703 31.823 0.191 0.000 0.988 177 V HN 0.971 nan 8.190 nan 0.000 0.432 178 I N 0.987 121.534 120.570 -0.039 0.000 2.969 178 I HA 1.120 5.290 4.170 -0.000 0.000 0.307 178 I C -0.042 176.107 176.117 0.054 0.000 1.149 178 I CA -0.779 60.491 61.300 -0.051 0.000 1.008 178 I CB 2.441 40.300 38.000 -0.236 0.000 1.232 178 I HN 1.130 nan 8.210 nan 0.000 0.435 179 G N 1.170 110.007 108.800 0.061 0.000 2.361 179 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 179 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 179 G C -1.466 173.454 174.900 0.033 0.000 1.544 179 G CA -0.242 44.922 45.100 0.106 0.000 0.860 179 G HN 1.050 nan 8.290 nan 0.000 0.610 180 G N -0.595 108.231 108.800 0.043 0.000 2.416 180 G HA2 0.685 4.645 3.960 -0.000 0.000 0.329 180 G HA3 0.685 4.645 3.960 -0.000 0.000 0.329 180 G C 0.641 175.599 174.900 0.096 0.000 1.173 180 G CA 1.135 46.178 45.100 -0.094 0.000 0.929 180 G HN 2.014 nan 8.290 nan 0.000 0.475 181 S N 0.135 115.930 115.700 0.157 0.000 4.150 181 S HA -0.402 4.068 4.470 -0.000 0.000 0.551 181 S C 2.079 176.858 174.600 0.299 0.000 1.874 181 S CA 2.170 60.592 58.200 0.371 0.000 4.241 181 S CB -1.517 61.957 63.200 0.458 0.000 0.292 181 S HN 1.064 nan 8.310 nan 0.000 0.469 182 Q N 1.085 121.063 119.800 0.296 0.000 2.135 182 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 182 Q C 2.133 178.251 176.000 0.197 0.000 0.981 182 Q CA 2.189 58.203 55.803 0.351 0.000 0.856 182 Q CB -1.075 27.915 28.738 0.420 0.000 0.902 182 Q HN 0.782 nan 8.270 nan 0.000 0.425 183 G N -0.262 108.647 108.800 0.181 0.000 2.422 183 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 183 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 183 G C 1.285 176.234 174.900 0.082 0.000 1.146 183 G CA 0.627 45.820 45.100 0.155 0.000 0.769 183 G HN 0.525 nan 8.290 nan 0.000 0.547 184 G N 0.791 109.625 108.800 0.057 0.000 2.421 184 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 184 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 184 G C 1.972 176.847 174.900 -0.041 0.000 1.143 184 G CA 1.317 46.418 45.100 0.002 0.000 0.784 184 G HN 0.583 nan 8.290 nan 0.000 0.541 185 A N 0.681 123.489 122.820 -0.020 0.000 1.898 185 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 185 A C 2.376 179.797 177.584 -0.272 0.000 1.181 185 A CA 0.982 52.967 52.037 -0.088 0.000 0.620 185 A CB -0.334 18.662 19.000 -0.007 0.000 0.819 185 A HN 0.336 nan 8.150 nan 0.000 0.442 186 L N -0.916 120.105 121.223 -0.337 0.000 2.093 186 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 186 L C 3.073 179.471 176.870 -0.787 0.000 1.085 186 L CA 0.948 55.373 54.840 -0.693 0.000 0.755 186 L CB -0.633 40.847 42.059 -0.965 0.000 0.904 186 L HN 0.447 nan 8.230 nan 0.000 0.435 187 A N 0.590 123.128 122.820 -0.469 0.000 1.877 187 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 187 A C 2.197 179.683 177.584 -0.163 0.000 1.186 187 A CA 1.431 53.373 52.037 -0.159 0.000 0.620 187 A CB -0.560 18.470 19.000 0.049 0.000 0.822 187 A HN 0.327 nan 8.150 nan 0.000 0.443 188 I N -0.331 120.133 120.570 -0.176 0.000 2.252 188 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 188 I C 2.971 178.955 176.117 -0.222 0.000 1.102 188 I CA 0.937 62.148 61.300 -0.148 0.000 1.385 188 I CB -0.367 37.568 38.000 -0.110 0.000 1.064 188 I HN 0.353 nan 8.210 nan 0.000 0.414 189 A N 0.931 123.518 122.820 -0.389 0.000 1.883 189 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 189 A C 2.557 179.896 177.584 -0.408 0.000 1.186 189 A CA 1.969 53.676 52.037 -0.549 0.000 0.624 189 A CB -0.879 17.398 19.000 -1.205 0.000 0.822 189 A HN 0.429 nan 8.150 nan 0.000 0.444 190 A N -0.284 122.318 122.820 -0.363 0.000 1.933 190 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 190 A C 2.463 179.973 177.584 -0.125 0.000 1.175 190 A CA 2.101 54.013 52.037 -0.209 0.000 0.628 190 A CB -0.909 18.016 19.000 -0.124 0.000 0.814 190 A HN 1.078 nan 8.150 nan 0.000 0.444 191 A N -0.457 122.300 122.820 -0.105 0.000 1.968 191 A HA 0.277 4.597 4.320 -0.000 0.000 0.217 191 A C 2.396 179.955 177.584 -0.041 0.000 1.169 191 A CA 1.703 53.706 52.037 -0.056 0.000 0.638 191 A CB -0.732 18.247 19.000 -0.035 0.000 0.812 191 A HN 0.976 nan 8.150 nan 0.000 0.446 192 A N -0.565 122.231 122.820 -0.040 0.000 1.970 192 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 192 A C 1.940 179.546 177.584 0.036 0.000 1.170 192 A CA 1.151 53.237 52.037 0.083 0.000 0.645 192 A CB -0.339 18.744 19.000 0.139 0.000 0.816 192 A HN 0.445 nan 8.150 nan 0.000 0.447 193 L N -1.309 119.860 121.223 -0.090 0.000 2.554 193 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 193 L C 0.862 177.650 176.870 -0.138 0.000 1.104 193 L CA 0.317 55.064 54.840 -0.155 0.000 0.866 193 L CB 0.290 42.222 42.059 -0.211 0.000 1.047 193 L HN 0.313 nan 8.230 nan 0.000 0.468 194 S N -0.328 115.307 115.700 -0.108 0.000 2.547 194 S HA 0.224 4.694 4.470 -0.000 0.000 0.281 194 S C -0.100 174.455 174.600 -0.074 0.000 1.118 194 S CA -0.716 57.429 58.200 -0.090 0.000 0.947 194 S CB 1.504 64.660 63.200 -0.073 0.000 1.053 194 S HN 0.307 nan 8.310 nan 0.000 0.482 195 D N 4.133 124.490 120.400 -0.073 0.000 2.340 195 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 195 D C 1.435 177.709 176.300 -0.043 0.000 1.039 195 D CA 0.154 54.122 54.000 -0.055 0.000 0.866 195 D CB -0.242 40.524 40.800 -0.056 0.000 0.913 195 D HN 0.571 nan 8.370 nan 0.000 0.523 196 I N 0.244 120.782 120.570 -0.052 0.000 2.127 196 I HA -0.103 4.067 4.170 -0.000 0.000 0.241 196 I C -1.130 174.966 176.117 -0.035 0.000 1.075 196 I CA 0.502 61.769 61.300 -0.054 0.000 1.334 196 I CB -1.435 36.521 38.000 -0.073 0.000 1.040 196 I HN -0.011 nan 8.210 nan 0.000 0.405 197 P HA -0.045 nan 4.420 nan 0.000 0.266 197 P C 0.244 177.542 177.300 -0.003 0.000 1.195 197 P CA 0.574 63.669 63.100 -0.008 0.000 0.768 197 P CB 0.620 32.321 31.700 0.002 0.000 0.838 198 K N 2.455 122.857 120.400 0.004 0.000 2.128 198 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 198 K C 0.446 177.033 176.600 -0.022 0.000 1.050 198 K CA 0.856 57.145 56.287 0.004 0.000 0.966 198 K CB 0.245 32.758 32.500 0.022 0.000 0.759 198 K HN 0.403 nan 8.250 nan 0.000 0.454 199 V N -1.667 118.238 119.914 -0.015 0.000 3.130 199 V HA 0.641 4.761 4.120 -0.000 0.000 0.310 199 V C -0.895 175.243 176.094 0.073 0.000 1.158 199 V CA -1.047 61.259 62.300 0.010 0.000 1.029 199 V CB 2.050 33.834 31.823 -0.064 0.000 1.057 199 V HN -0.209 nan 8.190 nan 0.000 0.436 200 V N 1.412 121.405 119.914 0.132 0.000 2.709 200 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 200 V C -0.698 175.427 176.094 0.051 0.000 1.062 200 V CA -0.501 61.842 62.300 0.072 0.000 0.901 200 V CB 1.908 33.748 31.823 0.028 0.000 1.003 200 V HN 0.834 nan 8.190 nan 0.000 0.425 201 V N 3.195 123.114 119.914 0.008 0.000 2.525 201 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 201 V C -0.091 175.999 176.094 -0.007 0.000 1.034 201 V CA -0.365 61.908 62.300 -0.045 0.000 0.863 201 V CB 1.786 33.582 31.823 -0.045 0.000 0.999 201 V HN 1.052 nan 8.190 nan 0.000 0.423 202 A N 3.413 126.228 122.820 -0.009 0.000 2.357 202 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 202 A C -1.067 176.431 177.584 -0.145 0.000 1.121 202 A CA -0.669 51.338 52.037 -0.050 0.000 0.742 202 A CB 0.832 19.802 19.000 -0.050 0.000 1.181 202 A HN 0.758 nan 8.150 nan 0.000 0.454 203 D N 2.412 122.647 120.400 -0.274 0.000 2.295 203 D HA 0.402 5.042 4.640 -0.000 0.000 0.248 203 D C -0.154 175.612 176.300 -0.890 0.000 1.154 203 D CA 0.425 53.983 54.000 -0.738 0.000 0.857 203 D CB 0.040 40.217 40.800 -1.038 0.000 1.117 203 D HN 0.578 nan 8.370 nan 0.000 0.468 204 Y N -0.198 120.040 120.300 -0.102 0.000 3.010 204 Y HA -0.204 4.346 4.550 -0.000 0.000 0.208 204 Y C -2.231 173.727 175.900 0.097 0.000 1.265 204 Y CA -1.259 56.842 58.100 0.001 0.000 0.797 204 Y CB -2.120 36.369 38.460 0.048 0.000 1.228 204 Y HN 0.275 nan 8.280 nan 0.000 0.393 205 P HA -0.004 nan 4.420 nan 0.000 0.268 205 P C 0.034 177.507 177.300 0.288 0.000 1.204 205 P CA 0.242 63.447 63.100 0.175 0.000 0.768 205 P CB 1.095 32.834 31.700 0.065 0.000 0.842 206 Y N 4.697 125.071 120.300 0.123 0.000 2.378 206 Y HA 0.245 4.795 4.550 -0.000 0.000 0.351 206 Y C 1.402 177.314 175.900 0.021 0.000 1.351 206 Y CA -0.816 57.326 58.100 0.070 0.000 1.616 206 Y CB 0.085 38.554 38.460 0.014 0.000 1.622 206 Y HN 0.299 nan 8.280 nan 0.000 0.568 207 L N 1.603 122.447 121.223 -0.632 0.000 3.717 207 L HA -0.246 4.094 4.340 -0.000 0.000 0.414 207 L C -0.333 176.189 176.870 -0.581 0.000 1.228 207 L CA 0.961 55.434 54.840 -0.611 0.000 0.918 207 L CB -2.071 39.848 42.059 -0.233 0.000 1.865 207 L HN 0.456 nan 8.230 nan 0.000 0.922 208 S N 0.453 115.897 115.700 -0.427 0.000 2.561 208 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 208 S C 0.460 174.872 174.600 -0.314 0.000 1.110 208 S CA -0.109 57.914 58.200 -0.294 0.000 1.034 208 S CB 1.514 64.683 63.200 -0.051 0.000 1.010 208 S HN 0.483 nan 8.310 nan 0.000 0.482 209 N N 3.299 121.847 118.700 -0.254 0.000 2.696 209 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 209 N C 0.049 175.488 175.510 -0.118 0.000 1.031 209 N CA 0.661 53.637 53.050 -0.124 0.000 0.730 209 N CB -1.792 36.687 38.487 -0.013 0.000 0.894 209 N HN 0.600 nan 8.380 nan 0.000 0.544 210 F N 0.464 120.419 119.950 0.009 0.000 2.115 210 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 210 F C 2.135 177.973 175.800 0.064 0.000 1.092 210 F CA 1.951 59.988 58.000 0.063 0.000 1.245 210 F CB -0.206 38.951 39.000 0.262 0.000 0.995 210 F HN 0.429 nan 8.300 nan 0.000 0.481 211 E N -0.566 119.692 120.200 0.097 0.000 2.204 211 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 211 E C 2.275 178.827 176.600 -0.080 0.000 0.990 211 E CA 0.953 57.219 56.400 -0.223 0.000 0.821 211 E CB -0.183 29.265 29.700 -0.421 0.000 0.750 211 E HN 0.382 nan 8.360 nan 0.000 0.477 212 R N 0.604 121.086 120.500 -0.031 0.000 2.112 212 R HA 0.045 4.385 4.340 -0.000 0.000 0.216 212 R C 2.269 178.541 176.300 -0.047 0.000 1.080 212 R CA 0.933 57.020 56.100 -0.022 0.000 0.996 212 R CB -0.089 30.225 30.300 0.022 0.000 0.902 212 R HN 0.100 nan 8.270 nan 0.000 0.449 213 A N 1.160 123.898 122.820 -0.136 0.000 1.917 213 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 213 A C 2.185 179.694 177.584 -0.124 0.000 1.182 213 A CA 1.982 53.816 52.037 -0.339 0.000 0.633 213 A CB -0.894 17.466 19.000 -1.066 0.000 0.819 213 A HN 0.341 nan 8.150 nan 0.000 0.448 214 V N -2.664 117.286 119.914 0.059 0.000 2.913 214 V HA -0.123 3.997 4.120 -0.000 0.000 0.260 214 V C 1.091 177.278 176.094 0.156 0.000 1.098 214 V CA 2.284 64.699 62.300 0.193 0.000 1.121 214 V CB -0.649 31.404 31.823 0.383 0.000 0.714 214 V HN 0.385 nan 8.190 nan 0.000 0.487 215 D N -0.556 119.904 120.400 0.101 0.000 2.379 215 D HA 0.234 4.874 4.640 -0.000 0.000 0.208 215 D C 1.690 178.033 176.300 0.073 0.000 1.065 215 D CA 0.621 54.670 54.000 0.083 0.000 0.848 215 D CB 1.299 42.131 40.800 0.053 0.000 0.949 215 D HN 0.481 nan 8.370 nan 0.000 0.509 216 V N 0.116 120.075 119.914 0.075 0.000 3.250 216 V HA 0.300 4.420 4.120 -0.000 0.000 0.240 216 V C 1.035 177.255 176.094 0.211 0.000 1.275 216 V CA 0.117 62.490 62.300 0.122 0.000 1.206 216 V CB 0.151 32.010 31.823 0.060 0.000 0.976 216 V HN 0.100 nan 8.190 nan 0.000 0.467 217 A N 0.374 123.298 122.820 0.172 0.000 2.531 217 A HA 0.335 4.655 4.320 -0.000 0.000 0.236 217 A C 0.600 178.264 177.584 0.133 0.000 1.062 217 A CA 0.590 52.753 52.037 0.210 0.000 0.760 217 A CB 0.055 19.229 19.000 0.291 0.000 0.995 217 A HN 0.452 nan 8.150 nan 0.000 0.501 218 L N 0.454 121.707 121.223 0.049 0.000 2.858 218 L HA 0.271 4.611 4.340 -0.000 0.000 0.251 218 L C 0.167 177.023 176.870 -0.022 0.000 1.149 218 L CA 0.162 54.988 54.840 -0.024 0.000 0.955 218 L CB 0.020 41.982 42.059 -0.161 0.000 1.289 218 L HN 0.646 nan 8.230 nan 0.000 0.542 219 E N -0.293 119.909 120.200 0.004 0.000 2.446 219 E HA 0.346 4.696 4.350 -0.000 0.000 0.276 219 E C -0.841 175.772 176.600 0.023 0.000 0.969 219 E CA -0.722 55.673 56.400 -0.007 0.000 0.800 219 E CB 1.534 31.203 29.700 -0.052 0.000 1.341 219 E HN -0.126 nan 8.360 nan 0.000 0.460 220 Q N 1.102 120.907 119.800 0.008 0.000 2.524 220 Q HA 0.135 4.475 4.340 -0.000 0.000 0.246 220 Q C -1.582 174.362 176.000 -0.093 0.000 1.063 220 Q CA -1.004 54.801 55.803 0.002 0.000 0.945 220 Q CB 0.083 28.832 28.738 0.018 0.000 1.292 220 Q HN 0.268 nan 8.270 nan 0.000 0.518 221 P HA 0.048 nan 4.420 nan 0.000 0.267 221 P C 0.531 177.873 177.300 0.070 0.000 1.289 221 P CA 0.318 63.328 63.100 -0.150 0.000 0.866 221 P CB 0.182 31.524 31.700 -0.598 0.000 1.309 222 Y N 1.090 121.521 120.300 0.219 0.000 2.241 222 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 222 Y C 2.182 178.175 175.900 0.155 0.000 1.166 222 Y CA 1.132 59.393 58.100 0.268 0.000 1.203 222 Y CB -1.299 37.329 38.460 0.280 0.000 0.977 222 Y HN -0.119 nan 8.280 nan 0.000 0.529 223 L N -0.269 121.113 121.223 0.264 0.000 2.549 223 L HA -0.161 4.179 4.340 -0.000 0.000 0.229 223 L C 1.837 178.768 176.870 0.102 0.000 1.158 223 L CA 0.857 55.796 54.840 0.164 0.000 0.842 223 L CB -0.494 41.639 42.059 0.124 0.000 0.952 223 L HN 0.302 nan 8.230 nan 0.000 0.452 224 E N 0.556 120.814 120.200 0.097 0.000 2.204 224 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 224 E C 2.231 178.832 176.600 0.001 0.000 0.989 224 E CA 0.899 57.335 56.400 0.059 0.000 0.824 224 E CB 0.021 29.766 29.700 0.076 0.000 0.756 224 E HN 0.546 nan 8.360 nan 0.000 0.477 225 I N 1.545 122.095 120.570 -0.033 0.000 2.142 225 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 225 I C 1.746 177.610 176.117 -0.421 0.000 1.078 225 I CA 1.128 62.261 61.300 -0.278 0.000 1.343 225 I CB -0.327 37.545 38.000 -0.212 0.000 1.046 225 I HN 0.066 nan 8.210 nan 0.000 0.405 226 N N 0.687 119.318 118.700 -0.115 0.000 2.069 226 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 226 N C 1.889 177.406 175.510 0.011 0.000 1.031 226 N CA 1.723 54.789 53.050 0.027 0.000 0.852 226 N CB -0.451 38.106 38.487 0.116 0.000 1.018 226 N HN 0.174 nan 8.380 nan 0.000 0.423 227 S N -0.414 115.291 115.700 0.009 0.000 2.399 227 S HA -0.152 4.317 4.470 -0.000 0.000 0.231 227 S C 1.660 176.272 174.600 0.020 0.000 1.022 227 S CA 0.732 58.947 58.200 0.025 0.000 0.983 227 S CB -0.413 62.807 63.200 0.034 0.000 0.803 227 S HN 0.463 nan 8.310 nan 0.000 0.480 228 Y N 1.442 121.640 120.300 -0.171 0.000 2.220 228 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 228 Y C 1.579 177.444 175.900 -0.057 0.000 1.129 228 Y CA 1.107 59.108 58.100 -0.164 0.000 1.161 228 Y CB -0.423 37.864 38.460 -0.288 0.000 0.997 228 Y HN 0.169 nan 8.280 nan 0.000 0.522 229 F N 0.313 120.232 119.950 -0.052 0.000 2.293 229 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 229 F C 2.350 178.076 175.800 -0.124 0.000 1.086 229 F CA 0.961 58.878 58.000 -0.138 0.000 1.375 229 F CB -0.886 38.105 39.000 -0.015 0.000 1.045 229 F HN -0.004 nan 8.300 nan 0.000 0.516 230 R N 0.086 120.636 120.500 0.084 0.000 2.075 230 R HA -0.065 4.274 4.340 -0.000 0.000 0.232 230 R C 2.158 178.444 176.300 -0.023 0.000 1.126 230 R CA 1.182 57.304 56.100 0.037 0.000 0.963 230 R CB -0.222 30.098 30.300 0.034 0.000 0.858 230 R HN 0.195 nan 8.270 nan 0.000 0.435 231 R N -0.071 120.385 120.500 -0.073 0.000 2.240 231 R HA 0.032 4.372 4.340 -0.000 0.000 0.203 231 R C -0.182 176.028 176.300 -0.150 0.000 1.011 231 R CA 0.651 56.692 56.100 -0.099 0.000 1.007 231 R CB 0.099 30.345 30.300 -0.091 0.000 0.911 231 R HN 0.202 nan 8.270 nan 0.000 0.468 232 N N -0.412 118.153 118.700 -0.224 0.000 2.690 232 N HA 0.012 4.752 4.740 -0.000 0.000 0.255 232 N C -0.316 175.121 175.510 -0.122 0.000 1.195 232 N CA -0.210 52.706 53.050 -0.223 0.000 0.790 232 N CB 1.832 40.051 38.487 -0.447 0.000 1.216 232 N HN -0.043 nan 8.380 nan 0.000 0.528 233 S N -0.943 114.716 115.700 -0.068 0.000 2.660 233 S HA -0.028 4.441 4.470 -0.000 0.000 0.223 233 S C 0.376 174.949 174.600 -0.045 0.000 0.963 233 S CA -0.210 57.965 58.200 -0.042 0.000 0.932 233 S CB -0.190 62.993 63.200 -0.027 0.000 0.775 233 S HN 0.432 nan 8.310 nan 0.000 0.531 234 D N 2.836 123.208 120.400 -0.046 0.000 2.371 234 D HA 0.284 4.924 4.640 -0.000 0.000 0.256 234 D C -1.487 174.783 176.300 -0.051 0.000 1.193 234 D CA -2.042 51.937 54.000 -0.036 0.000 0.881 234 D CB 1.206 41.994 40.800 -0.021 0.000 1.143 234 D HN 0.003 nan 8.370 nan 0.000 0.473 235 P HA -0.219 nan 4.420 nan 0.000 0.216 235 P C 0.771 178.036 177.300 -0.057 0.000 1.154 235 P CA 1.593 64.653 63.100 -0.066 0.000 0.865 235 P CB 0.185 31.859 31.700 -0.043 0.000 0.789 236 K N -0.847 119.537 120.400 -0.028 0.000 2.209 236 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 236 K C 1.872 178.475 176.600 0.005 0.000 1.048 236 K CA 0.988 57.270 56.287 -0.007 0.000 0.940 236 K CB -0.645 31.858 32.500 0.005 0.000 0.729 236 K HN 0.054 nan 8.250 nan 0.000 0.451 237 V N 1.338 121.253 119.914 0.002 0.000 2.453 237 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 237 V C 2.259 178.384 176.094 0.051 0.000 1.048 237 V CA 1.725 64.061 62.300 0.060 0.000 1.049 237 V CB -0.266 31.597 31.823 0.066 0.000 0.672 237 V HN 0.380 nan 8.190 nan 0.000 0.457 238 E N 0.262 120.367 120.200 -0.159 0.000 2.072 238 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 238 E C 2.121 178.665 176.600 -0.093 0.000 0.985 238 E CA 1.382 57.498 56.400 -0.473 0.000 0.801 238 E CB -0.014 29.258 29.700 -0.715 0.000 0.750 238 E HN 0.733 nan 8.360 nan 0.000 0.452 239 E N 0.405 120.600 120.200 -0.010 0.000 2.051 239 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 239 E C 2.085 178.740 176.600 0.091 0.000 0.991 239 E CA 1.187 57.629 56.400 0.071 0.000 0.799 239 E CB -0.061 29.658 29.700 0.032 0.000 0.748 239 E HN -0.014 nan 8.360 nan 0.000 0.449 240 K N 1.386 121.825 120.400 0.065 0.000 2.057 240 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 240 K C 1.931 178.570 176.600 0.065 0.000 1.050 240 K CA 1.378 57.707 56.287 0.069 0.000 0.935 240 K CB -0.409 32.132 32.500 0.067 0.000 0.715 240 K HN 0.111 nan 8.250 nan 0.000 0.439 241 A N -0.182 122.681 122.820 0.072 0.000 1.883 241 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 241 A C 2.187 179.711 177.584 -0.100 0.000 1.186 241 A CA 1.586 53.614 52.037 -0.016 0.000 0.624 241 A CB -0.955 18.125 19.000 0.132 0.000 0.822 241 A HN 0.399 nan 8.150 nan 0.000 0.444 242 F N -0.257 119.741 119.950 0.080 0.000 2.293 242 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 242 F C 2.438 178.224 175.800 -0.024 0.000 1.086 242 F CA 1.290 59.304 58.000 0.024 0.000 1.375 242 F CB 0.051 39.082 39.000 0.051 0.000 1.045 242 F HN 0.388 nan 8.300 nan 0.000 0.516 243 E N 0.168 120.460 120.200 0.153 0.000 2.051 243 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 243 E C 1.970 178.623 176.600 0.087 0.000 0.991 243 E CA 1.821 58.265 56.400 0.074 0.000 0.799 243 E CB -0.114 29.636 29.700 0.083 0.000 0.748 243 E HN 0.247 nan 8.360 nan 0.000 0.449 244 T N 1.973 116.575 114.554 0.079 0.000 2.652 244 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 244 T C 1.970 176.725 174.700 0.091 0.000 1.039 244 T CA 1.474 63.624 62.100 0.084 0.000 1.153 244 T CB -0.316 68.487 68.868 -0.109 0.000 0.863 244 T HN 0.174 nan 8.240 nan 0.000 0.428 245 L N 1.666 122.814 121.223 -0.125 0.000 2.127 245 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 245 L C 2.892 179.884 176.870 0.204 0.000 1.089 245 L CA 1.461 56.196 54.840 -0.175 0.000 0.757 245 L CB -0.880 40.843 42.059 -0.561 0.000 0.899 245 L HN 0.417 nan 8.230 nan 0.000 0.434 246 S N -0.855 114.910 115.700 0.108 0.000 2.400 246 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 246 S C 1.828 176.463 174.600 0.057 0.000 1.025 246 S CA 1.048 59.272 58.200 0.040 0.000 0.993 246 S CB -0.827 62.271 63.200 -0.169 0.000 0.808 246 S HN 0.433 nan 8.310 nan 0.000 0.478 247 Y N 0.674 120.971 120.300 -0.005 0.000 2.574 247 Y HA 0.162 4.712 4.550 -0.000 0.000 0.294 247 Y C 1.167 176.973 175.900 -0.157 0.000 1.142 247 Y CA 0.507 58.475 58.100 -0.220 0.000 1.314 247 Y CB -0.426 37.362 38.460 -1.119 0.000 0.991 247 Y HN 0.345 nan 8.280 nan 0.000 0.555 248 F N -1.962 118.350 119.950 0.604 0.000 2.746 248 F HA 0.166 4.693 4.527 -0.000 0.000 0.320 248 F C 0.520 176.676 175.800 0.593 0.000 1.097 248 F CA -0.826 57.573 58.000 0.666 0.000 1.195 248 F CB 0.291 39.539 39.000 0.414 0.000 1.056 248 F HN -0.242 nan 8.300 nan 0.000 0.562 249 D N 2.000 122.754 120.400 0.591 0.000 2.371 249 D HA 0.071 4.711 4.640 -0.000 0.000 0.256 249 D C 1.425 177.781 176.300 0.093 0.000 1.193 249 D CA 0.301 54.478 54.000 0.296 0.000 0.881 249 D CB 1.053 41.994 40.800 0.235 0.000 1.143 249 D HN 0.196 nan 8.370 nan 0.000 0.473 250 L N 4.575 125.794 121.223 -0.006 0.000 2.189 250 L HA -0.198 4.142 4.340 -0.000 0.000 0.214 250 L C 2.277 179.063 176.870 -0.139 0.000 1.097 250 L CA 0.839 55.644 54.840 -0.058 0.000 0.764 250 L CB -0.572 41.451 42.059 -0.060 0.000 0.900 250 L HN 0.620 nan 8.230 nan 0.000 0.436 251 I N -3.124 117.321 120.570 -0.209 0.000 2.916 251 I HA -0.135 4.035 4.170 -0.000 0.000 0.267 251 I C 1.695 177.459 176.117 -0.589 0.000 1.263 251 I CA 1.196 62.238 61.300 -0.430 0.000 1.471 251 I CB -0.322 37.364 38.000 -0.522 0.000 1.089 251 I HN 0.235 nan 8.210 nan 0.000 0.468 252 N N 1.031 119.470 118.700 -0.435 0.000 2.414 252 N HA 0.200 4.940 4.740 -0.000 0.000 0.177 252 N C 1.778 176.901 175.510 -0.645 0.000 1.062 252 N CA 0.693 53.355 53.050 -0.646 0.000 0.890 252 N CB 0.323 38.359 38.487 -0.752 0.000 1.070 252 N HN 0.389 nan 8.380 nan 0.000 0.454 253 L N 0.636 121.677 121.223 -0.303 0.000 2.249 253 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 253 L C 2.336 179.091 176.870 -0.191 0.000 1.090 253 L CA 0.379 55.072 54.840 -0.245 0.000 0.802 253 L CB -0.300 41.718 42.059 -0.069 0.000 0.947 253 L HN 0.005 nan 8.230 nan 0.000 0.453 254 A N 0.691 123.420 122.820 -0.153 0.000 1.958 254 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 254 A C 2.283 179.845 177.584 -0.036 0.000 1.178 254 A CA 1.952 53.945 52.037 -0.072 0.000 0.642 254 A CB -1.345 17.628 19.000 -0.046 0.000 0.816 254 A HN 0.450 nan 8.150 nan 0.000 0.453 255 G N -2.838 105.908 108.800 -0.090 0.000 2.586 255 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 255 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 255 G C 0.979 175.964 174.900 0.142 0.000 1.128 255 G CA 0.648 45.735 45.100 -0.022 0.000 0.774 255 G HN 0.614 nan 8.290 nan 0.000 0.543 256 W N 0.267 121.551 121.300 -0.027 0.000 3.197 256 W HA 0.361 5.021 4.660 -0.000 0.000 0.274 256 W C 0.368 176.863 176.519 -0.040 0.000 1.297 256 W CA -1.107 56.224 57.345 -0.023 0.000 1.662 256 W CB -0.355 29.095 29.460 -0.016 0.000 1.106 256 W HN -0.187 nan 8.180 nan 0.000 0.663 257 V N 2.949 122.958 119.914 0.159 0.000 2.555 257 V HA 0.066 4.186 4.120 -0.000 0.000 0.286 257 V C 1.053 177.176 176.094 0.048 0.000 1.044 257 V CA 0.212 62.554 62.300 0.070 0.000 1.026 257 V CB 1.252 33.092 31.823 0.028 0.000 0.981 257 V HN -0.141 nan 8.190 nan 0.000 0.480 258 K N 2.480 122.897 120.400 0.028 0.000 2.402 258 K HA 0.238 4.558 4.320 -0.000 0.000 0.203 258 K C 0.330 176.937 176.600 0.011 0.000 1.077 258 K CA -0.033 56.265 56.287 0.018 0.000 1.051 258 K CB 0.681 33.187 32.500 0.010 0.000 0.907 258 K HN 0.658 nan 8.250 nan 0.000 0.554 259 Q N 1.238 121.044 119.800 0.010 0.000 2.259 259 Q HA 0.257 4.597 4.340 -0.000 0.000 0.246 259 Q C -2.553 173.458 176.000 0.018 0.000 0.920 259 Q CA -1.930 53.877 55.803 0.006 0.000 0.895 259 Q CB 0.355 29.096 28.738 0.004 0.000 1.220 259 Q HN -0.144 nan 8.270 nan 0.000 0.439 260 P HA 0.021 nan 4.420 nan 0.000 0.267 260 P C -1.019 176.374 177.300 0.156 0.000 1.205 260 P CA 0.241 63.374 63.100 0.056 0.000 0.765 260 P CB 0.726 32.367 31.700 -0.099 0.000 0.828 261 T N 3.911 118.536 114.554 0.118 0.000 2.861 261 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 261 T C -0.899 173.721 174.700 -0.134 0.000 1.003 261 T CA -0.400 61.715 62.100 0.025 0.000 0.977 261 T CB 0.879 69.761 68.868 0.024 0.000 0.996 261 T HN 0.105 nan 8.240 nan 0.000 0.448 262 L N 3.852 124.855 121.223 -0.367 0.000 2.356 262 L HA 0.764 5.104 4.340 -0.000 0.000 0.277 262 L C -1.070 175.725 176.870 -0.125 0.000 0.996 262 L CA -0.435 54.148 54.840 -0.429 0.000 0.822 262 L CB 1.150 42.594 42.059 -1.025 0.000 1.256 262 L HN 0.710 nan 8.230 nan 0.000 0.413 263 M N 3.618 123.159 119.600 -0.098 0.000 2.690 263 M HA 0.883 5.363 4.480 -0.000 0.000 0.302 263 M C -0.906 175.121 176.300 -0.455 0.000 1.234 263 M CA -0.741 54.442 55.300 -0.195 0.000 0.853 263 M CB 2.411 34.895 32.600 -0.194 0.000 1.748 263 M HN 0.714 nan 8.290 nan 0.000 0.469 264 A N 1.571 123.991 122.820 -0.667 0.000 2.539 264 A HA 0.945 5.265 4.320 -0.000 0.000 0.296 264 A C -1.910 175.460 177.584 -0.357 0.000 1.073 264 A CA -0.546 51.013 52.037 -0.797 0.000 0.700 264 A CB 1.862 19.852 19.000 -1.682 0.000 1.296 264 A HN 0.722 nan 8.150 nan 0.000 0.405 265 I N 0.294 120.754 120.570 -0.183 0.000 2.722 265 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 265 I C 0.036 176.238 176.117 0.143 0.000 1.267 265 I CA -0.082 61.230 61.300 0.020 0.000 1.036 265 I CB 2.090 40.038 38.000 -0.087 0.000 1.281 265 I HN 0.918 nan 8.210 nan 0.000 0.423 266 G N 6.544 115.477 108.800 0.221 0.000 2.343 266 G HA2 0.475 4.435 3.960 -0.000 0.000 0.319 266 G HA3 0.475 4.435 3.960 -0.000 0.000 0.319 266 G C 0.491 175.514 174.900 0.206 0.000 1.126 266 G CA -0.527 44.731 45.100 0.263 0.000 0.889 266 G HN 0.750 nan 8.290 nan 0.000 0.457 267 L N 2.286 123.608 121.223 0.165 0.000 2.362 267 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 267 L C 1.946 178.918 176.870 0.169 0.000 1.134 267 L CA 0.907 55.817 54.840 0.117 0.000 0.807 267 L CB -0.180 41.896 42.059 0.028 0.000 0.927 267 L HN 0.746 nan 8.230 nan 0.000 0.447 268 I N -4.294 116.397 120.570 0.202 0.000 3.889 268 I HA 0.223 4.393 4.170 -0.000 0.000 0.332 268 I C 0.134 176.408 176.117 0.260 0.000 1.493 268 I CA -0.487 60.968 61.300 0.258 0.000 1.158 268 I CB -0.116 37.973 38.000 0.149 0.000 1.117 268 I HN -0.105 nan 8.210 nan 0.000 0.411 269 D N 2.918 123.498 120.400 0.300 0.000 2.358 269 D HA 0.058 4.698 4.640 -0.000 0.000 0.258 269 D C 0.667 177.136 176.300 0.282 0.000 1.223 269 D CA 0.295 54.434 54.000 0.232 0.000 0.886 269 D CB 1.226 42.157 40.800 0.217 0.000 1.120 269 D HN 0.351 nan 8.370 nan 0.000 0.482 270 K N 3.152 123.568 120.400 0.027 0.000 2.361 270 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 270 K C 1.674 178.275 176.600 0.002 0.000 1.039 270 K CA 0.272 56.485 56.287 -0.124 0.000 1.001 270 K CB 0.692 33.022 32.500 -0.283 0.000 0.795 270 K HN 0.469 nan 8.250 nan 0.000 0.495 271 I N 0.786 121.310 120.570 -0.078 0.000 2.270 271 I HA -0.114 4.056 4.170 -0.000 0.000 0.239 271 I C 0.847 176.984 176.117 0.034 0.000 1.080 271 I CA 0.835 62.013 61.300 -0.203 0.000 1.383 271 I CB -0.002 37.529 38.000 -0.782 0.000 1.097 271 I HN 0.049 nan 8.210 nan 0.000 0.420 272 T N -0.034 114.575 114.554 0.092 0.000 3.042 272 T HA 0.428 4.778 4.350 -0.000 0.000 0.356 272 T C -2.559 172.350 174.700 0.348 0.000 1.233 272 T CA -2.096 60.236 62.100 0.386 0.000 1.038 272 T CB 0.613 69.753 68.868 0.452 0.000 1.089 272 T HN -0.173 nan 8.240 nan 0.000 0.531 273 P HA 0.089 nan 4.420 nan 0.000 0.265 273 P C -1.746 175.673 177.300 0.197 0.000 1.187 273 P CA -1.032 62.244 63.100 0.293 0.000 0.766 273 P CB 0.195 32.029 31.700 0.224 0.000 0.820 274 P HA -0.264 nan 4.420 nan 0.000 0.216 274 P C 1.485 178.948 177.300 0.273 0.000 1.154 274 P CA 2.066 65.287 63.100 0.202 0.000 0.865 274 P CB -0.325 31.424 31.700 0.082 0.000 0.789 275 S N -1.241 114.494 115.700 0.060 0.000 2.382 275 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 275 S C 1.985 176.758 174.600 0.289 0.000 1.027 275 S CA 2.031 60.264 58.200 0.055 0.000 0.991 275 S CB -2.168 60.860 63.200 -0.287 0.000 0.823 275 S HN 0.321 nan 8.310 nan 0.000 0.469 276 T N -0.114 114.564 114.554 0.206 0.000 2.904 276 T HA 0.078 4.427 4.350 -0.000 0.000 0.267 276 T C 1.760 176.591 174.700 0.217 0.000 1.059 276 T CA 0.992 63.213 62.100 0.201 0.000 1.137 276 T CB -0.785 68.157 68.868 0.122 0.000 0.879 276 T HN 0.243 nan 8.240 nan 0.000 0.467 277 V N 0.157 120.214 119.914 0.239 0.000 2.407 277 V HA 0.083 4.203 4.120 -0.000 0.000 0.245 277 V C 2.293 178.482 176.094 0.159 0.000 1.041 277 V CA 1.172 63.572 62.300 0.167 0.000 1.040 277 V CB -0.841 31.056 31.823 0.123 0.000 0.671 277 V HN 0.373 nan 8.190 nan 0.000 0.455 278 F N 0.825 120.858 119.950 0.139 0.000 2.269 278 F HA -0.119 4.408 4.527 -0.000 0.000 0.301 278 F C 2.357 178.265 175.800 0.180 0.000 1.082 278 F CA 1.265 59.369 58.000 0.173 0.000 1.360 278 F CB -0.593 38.502 39.000 0.158 0.000 1.041 278 F HN 0.099 nan 8.300 nan 0.000 0.512 279 A N -0.088 122.941 122.820 0.348 0.000 1.873 279 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 279 A C 2.423 180.101 177.584 0.156 0.000 1.186 279 A CA 1.690 53.807 52.037 0.133 0.000 0.616 279 A CB -1.274 17.774 19.000 0.080 0.000 0.823 279 A HN 0.296 nan 8.150 nan 0.000 0.442 280 A N -1.440 121.462 122.820 0.136 0.000 1.877 280 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 280 A C 2.159 179.801 177.584 0.097 0.000 1.186 280 A CA 1.716 53.807 52.037 0.089 0.000 0.620 280 A CB -0.907 18.127 19.000 0.057 0.000 0.822 280 A HN 0.722 nan 8.150 nan 0.000 0.443 281 Y N 1.626 121.911 120.300 -0.025 0.000 2.128 281 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 281 Y C 1.964 177.834 175.900 -0.050 0.000 1.154 281 Y CA 2.202 60.260 58.100 -0.070 0.000 1.149 281 Y CB -0.349 38.013 38.460 -0.163 0.000 0.976 281 Y HN 0.327 nan 8.280 nan 0.000 0.505 282 N N -0.750 117.894 118.700 -0.093 0.000 2.520 282 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 282 N C 1.180 176.459 175.510 -0.384 0.000 1.068 282 N CA 1.084 53.981 53.050 -0.255 0.000 0.911 282 N CB -0.395 38.015 38.487 -0.127 0.000 0.961 282 N HN 0.562 nan 8.380 nan 0.000 0.446 283 H N -0.335 118.624 119.070 -0.184 0.000 2.575 283 H HA 0.229 4.785 4.556 -0.000 0.000 0.267 283 H C 0.357 175.581 175.328 -0.174 0.000 0.966 283 H CA -0.108 55.835 56.048 -0.176 0.000 1.165 283 H CB 0.794 30.453 29.762 -0.173 0.000 1.433 283 H HN 0.098 nan 8.280 nan 0.000 0.544 284 L N 1.642 122.782 121.223 -0.138 0.000 2.397 284 L HA 0.121 4.461 4.340 -0.000 0.000 0.271 284 L C 0.206 176.985 176.870 -0.153 0.000 1.148 284 L CA 0.330 55.090 54.840 -0.133 0.000 0.825 284 L CB 0.816 42.770 42.059 -0.174 0.000 1.117 284 L HN 0.065 nan 8.230 nan 0.000 0.456 285 E N 2.098 122.247 120.200 -0.084 0.000 2.873 285 E HA 0.348 4.698 4.350 -0.000 0.000 0.232 285 E C -0.767 175.810 176.600 -0.039 0.000 1.123 285 E CA -0.201 56.156 56.400 -0.071 0.000 0.809 285 E CB 1.682 31.356 29.700 -0.043 0.000 1.366 285 E HN 0.554 nan 8.360 nan 0.000 0.400 286 T N 0.266 114.792 114.554 -0.047 0.000 2.677 286 T HA 0.050 4.400 4.350 -0.000 0.000 0.305 286 T C -1.718 172.980 174.700 -0.004 0.000 1.569 286 T CA -0.773 61.318 62.100 -0.014 0.000 0.984 286 T CB 1.521 70.387 68.868 -0.004 0.000 1.629 286 T HN 0.222 nan 8.240 nan 0.000 0.494 287 D N 1.802 122.217 120.400 0.026 0.000 2.363 287 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 287 D C -0.155 176.189 176.300 0.074 0.000 1.258 287 D CA 0.502 54.536 54.000 0.056 0.000 0.907 287 D CB 0.070 40.916 40.800 0.077 0.000 1.107 287 D HN 0.667 nan 8.370 nan 0.000 0.495 288 K N 1.605 122.053 120.400 0.080 0.000 2.533 288 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 288 K C -1.602 175.108 176.600 0.183 0.000 0.985 288 K CA -1.065 55.294 56.287 0.120 0.000 0.876 288 K CB 2.024 34.570 32.500 0.075 0.000 1.452 288 K HN 0.113 nan 8.250 nan 0.000 0.439 289 D N 0.646 121.170 120.400 0.207 0.000 2.836 289 D HA 0.308 4.948 4.640 -0.000 0.000 0.215 289 D C -2.164 174.076 176.300 -0.100 0.000 1.255 289 D CA -0.534 53.532 54.000 0.110 0.000 0.822 289 D CB 1.940 42.775 40.800 0.058 0.000 1.656 289 D HN 0.493 nan 8.370 nan 0.000 0.511 290 L N 3.149 124.134 121.223 -0.396 0.000 2.305 290 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 290 L C -0.954 175.642 176.870 -0.456 0.000 1.013 290 L CA -0.471 53.946 54.840 -0.704 0.000 0.819 290 L CB 1.077 42.250 42.059 -1.477 0.000 1.227 290 L HN 0.170 nan 8.230 nan 0.000 0.417 291 K N 4.764 124.934 120.400 -0.384 0.000 2.248 291 K HA 0.440 4.760 4.320 -0.000 0.000 0.281 291 K C -0.991 175.240 176.600 -0.616 0.000 1.054 291 K CA -0.413 55.638 56.287 -0.394 0.000 0.903 291 K CB 1.736 34.166 32.500 -0.118 0.000 1.077 291 K HN 0.430 nan 8.250 nan 0.000 0.474 292 V N 4.779 124.312 119.914 -0.636 0.000 2.398 292 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 292 V C -0.918 174.773 176.094 -0.672 0.000 1.026 292 V CA -0.793 61.215 62.300 -0.487 0.000 0.868 292 V CB 0.541 32.250 31.823 -0.190 0.000 0.982 292 V HN 0.505 nan 8.190 nan 0.000 0.443 293 Y N 4.458 124.754 120.300 -0.007 0.000 2.464 293 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 293 Y C 1.118 177.073 175.900 0.092 0.000 0.969 293 Y CA -0.882 57.264 58.100 0.076 0.000 1.270 293 Y CB 1.121 39.630 38.460 0.081 0.000 1.103 293 Y HN 0.616 nan 8.280 nan 0.000 0.491 294 R N 1.525 122.048 120.500 0.039 0.000 2.103 294 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 294 R C 0.310 176.452 176.300 -0.263 0.000 1.142 294 R CA 2.055 58.015 56.100 -0.233 0.000 0.960 294 R CB -0.499 29.442 30.300 -0.599 0.000 0.858 294 R HN 0.686 nan 8.270 nan 0.000 0.439 295 Y N -1.336 119.093 120.300 0.216 0.000 2.461 295 Y HA 0.310 4.860 4.550 -0.000 0.000 0.277 295 Y C -0.306 175.506 175.900 -0.146 0.000 1.182 295 Y CA -0.539 57.584 58.100 0.038 0.000 1.276 295 Y CB 0.077 38.514 38.460 -0.039 0.000 1.087 295 Y HN -0.126 nan 8.280 nan 0.000 0.519 296 F N -0.881 119.184 119.950 0.191 0.000 2.523 296 F HA 0.704 5.230 4.527 -0.000 0.000 0.329 296 F C 0.951 176.811 175.800 0.100 0.000 1.061 296 F CA -1.020 57.056 58.000 0.128 0.000 0.967 296 F CB 1.360 40.410 39.000 0.084 0.000 1.218 296 F HN -0.101 nan 8.300 nan 0.000 0.480 297 G N -0.973 107.965 108.800 0.229 0.000 3.175 297 G HA2 0.169 4.129 3.960 -0.000 0.000 0.153 297 G HA3 0.169 4.129 3.960 -0.000 0.000 0.153 297 G C -1.362 173.558 174.900 0.033 0.000 1.216 297 G CA -0.432 44.750 45.100 0.137 0.000 0.943 297 G HN 0.579 nan 8.290 nan 0.000 0.611 298 H N 1.414 120.382 119.070 -0.170 0.000 3.092 298 H HA 0.402 4.958 4.556 -0.000 0.000 0.263 298 H C 0.180 175.376 175.328 -0.220 0.000 1.611 298 H CA 0.272 56.055 56.048 -0.442 0.000 1.457 298 H CB -0.542 29.054 29.762 -0.278 0.000 1.731 298 H HN 0.549 nan 8.280 nan 0.000 0.532 299 E N 2.067 122.161 120.200 -0.178 0.000 2.442 299 E HA 0.076 4.426 4.350 -0.000 0.000 0.278 299 E C -1.235 175.520 176.600 0.259 0.000 1.082 299 E CA -1.137 55.333 56.400 0.117 0.000 0.861 299 E CB 0.588 30.410 29.700 0.204 0.000 1.462 299 E HN 0.184 nan 8.360 nan 0.000 0.458 300 F N 1.798 121.840 119.950 0.153 0.000 2.543 300 F HA 0.360 4.887 4.527 -0.000 0.000 0.375 300 F C -0.422 175.401 175.800 0.039 0.000 1.075 300 F CA -0.111 57.960 58.000 0.118 0.000 1.225 300 F CB 0.326 39.376 39.000 0.083 0.000 1.099 300 F HN 0.304 nan 8.300 nan 0.000 0.561 301 I N 9.763 129.861 120.570 -0.787 0.000 2.359 301 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 301 I C -1.735 173.636 176.117 -1.243 0.000 1.018 301 I CA -1.848 58.802 61.300 -1.084 0.000 1.173 301 I CB 1.436 38.803 38.000 -1.055 0.000 1.326 301 I HN 0.502 nan 8.210 nan 0.000 0.462 302 P HA -0.267 nan 4.420 nan 0.000 0.215 302 P C 1.552 178.599 177.300 -0.421 0.000 1.163 302 P CA 1.537 64.264 63.100 -0.621 0.000 0.894 302 P CB 0.309 31.894 31.700 -0.193 0.000 0.791 303 A N -1.813 120.752 122.820 -0.424 0.000 2.019 303 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 303 A C 2.043 179.543 177.584 -0.140 0.000 1.164 303 A CA 1.295 53.208 52.037 -0.208 0.000 0.644 303 A CB -1.728 17.220 19.000 -0.087 0.000 0.805 303 A HN 0.165 nan 8.150 nan 0.000 0.449 304 F N 0.096 119.739 119.950 -0.512 0.000 2.456 304 F HA 0.016 4.542 4.527 -0.000 0.000 0.298 304 F C 2.180 177.873 175.800 -0.179 0.000 1.104 304 F CA 1.496 59.331 58.000 -0.275 0.000 1.435 304 F CB -0.212 38.568 39.000 -0.367 0.000 1.078 304 F HN 0.289 nan 8.300 nan 0.000 0.546 305 Q N 0.120 119.737 119.800 -0.305 0.000 2.084 305 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 305 Q C 2.047 177.955 176.000 -0.153 0.000 0.978 305 Q CA 2.553 58.237 55.803 -0.199 0.000 0.844 305 Q CB -0.711 28.018 28.738 -0.014 0.000 0.898 305 Q HN 0.342 nan 8.270 nan 0.000 0.426 306 T N 0.976 115.464 114.554 -0.110 0.000 2.746 306 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 306 T C 1.371 176.040 174.700 -0.053 0.000 1.039 306 T CA 1.319 63.395 62.100 -0.040 0.000 1.142 306 T CB -0.176 68.688 68.868 -0.006 0.000 0.866 306 T HN 0.325 nan 8.240 nan 0.000 0.444 307 E N 1.336 121.466 120.200 -0.117 0.000 2.058 307 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 307 E C 2.203 178.702 176.600 -0.170 0.000 0.997 307 E CA 1.039 57.374 56.400 -0.108 0.000 0.801 307 E CB -0.284 29.359 29.700 -0.095 0.000 0.746 307 E HN 0.472 nan 8.360 nan 0.000 0.450 308 K N 0.837 120.973 120.400 -0.439 0.000 2.032 308 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 308 K C 2.389 179.017 176.600 0.047 0.000 1.048 308 K CA 1.038 57.134 56.287 -0.318 0.000 0.927 308 K CB -0.139 32.091 32.500 -0.449 0.000 0.712 308 K HN 0.041 nan 8.250 nan 0.000 0.441 309 L N 0.258 121.517 121.223 0.061 0.000 2.093 309 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 309 L C 2.695 179.682 176.870 0.195 0.000 1.085 309 L CA 1.228 56.172 54.840 0.175 0.000 0.755 309 L CB -0.512 41.627 42.059 0.134 0.000 0.904 309 L HN 0.278 nan 8.230 nan 0.000 0.435 310 S N -0.200 115.587 115.700 0.144 0.000 2.382 310 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 310 S C 1.973 176.684 174.600 0.186 0.000 1.027 310 S CA 1.103 59.388 58.200 0.140 0.000 0.991 310 S CB -0.307 62.959 63.200 0.109 0.000 0.823 310 S HN 0.411 nan 8.310 nan 0.000 0.469 311 F N 1.638 121.629 119.950 0.069 0.000 2.163 311 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 311 F C 1.800 177.716 175.800 0.194 0.000 1.094 311 F CA 1.328 59.409 58.000 0.134 0.000 1.290 311 F CB -0.160 38.887 39.000 0.078 0.000 1.017 311 F HN 0.174 nan 8.300 nan 0.000 0.483 312 L N -0.175 121.199 121.223 0.251 0.000 2.109 312 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 312 L C 2.507 179.508 176.870 0.220 0.000 1.086 312 L CA 1.282 56.213 54.840 0.152 0.000 0.760 312 L CB -0.790 41.317 42.059 0.079 0.000 0.910 312 L HN 0.251 nan 8.230 nan 0.000 0.437 313 Q N 0.688 120.633 119.800 0.241 0.000 2.050 313 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 313 Q C 2.269 178.306 176.000 0.061 0.000 0.980 313 Q CA 1.848 57.770 55.803 0.200 0.000 0.840 313 Q CB 0.061 28.901 28.738 0.169 0.000 0.898 313 Q HN 0.325 nan 8.270 nan 0.000 0.424 314 K N -0.652 119.732 120.400 -0.027 0.000 2.009 314 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 314 K C 1.734 178.156 176.600 -0.297 0.000 1.049 314 K CA 1.830 58.001 56.287 -0.194 0.000 0.929 314 K CB -0.206 32.107 32.500 -0.311 0.000 0.714 314 K HN 0.419 nan 8.250 nan 0.000 0.440 315 H N -0.571 118.382 119.070 -0.195 0.000 2.525 315 H HA 0.084 4.640 4.556 -0.000 0.000 0.275 315 H C 1.864 177.153 175.328 -0.064 0.000 0.984 315 H CA 1.147 57.084 56.048 -0.185 0.000 1.264 315 H CB 0.461 30.002 29.762 -0.369 0.000 1.432 315 H HN 0.243 nan 8.280 nan 0.000 0.549 316 L N -0.999 120.292 121.223 0.114 0.000 2.614 316 L HA 0.019 4.358 4.340 -0.000 0.000 0.185 316 L C 2.174 179.134 176.870 0.151 0.000 1.098 316 L CA 0.027 54.969 54.840 0.171 0.000 0.852 316 L CB -0.199 42.033 42.059 0.289 0.000 1.213 316 L HN 0.007 nan 8.230 nan 0.000 0.491 317 L N 0.696 122.021 121.223 0.171 0.000 1.994 317 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 317 L C 1.000 177.873 176.870 0.005 0.000 1.071 317 L CA 1.811 56.654 54.840 0.005 0.000 0.745 317 L CB -0.170 41.864 42.059 -0.042 0.000 0.892 317 L HN 0.002 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.235 121.223 0.020 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 318 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502