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 2vm3_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADKLPHTKVT LVAPPQVHPH EQATKSGPKV VEFTMTIEEK KMVIDDKGTT DATA SEQUENCE LQAMTFNGSM PGPTLVVHEG DYVQLTLVNP ATNAMPHNVD FHGATGALGG DATA SEQUENCE AKLTNVNPGE QATLRFKADR SGTFVYHCAP EGMVPWHVVS GMSGTLMVLP DATA SEQUENCE RDGLKDPQGK PLHYDRAYTI GEFDLYIPKG PDGKYKDYAT LAESYGDTVQ DATA SEQUENCE VMRTLTPSHI VFNGKVGALT GANALTAKVG ETVLLIHSQA NRDTRPHLIG DATA SEQUENCE GHGDWVWETG KFANPPQRDL ETWFIRGGSA GAALYTFKQP GVYAYLNHNL DATA SEQUENCE IEAFELGAAG HIKVEGKWND DLMKQIKAPA PIP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.374 177.584 -0.350 0.000 1.274 3 A CA 0.000 51.656 52.037 -0.635 0.000 0.836 3 A CB 0.000 18.386 19.000 -1.024 0.000 0.831 4 D N 0.872 121.157 120.400 -0.192 0.000 2.348 4 D HA -0.000 3.498 4.640 -1.903 0.000 0.216 4 D C 1.367 177.637 176.300 -0.050 0.000 0.970 4 D CA 0.889 54.837 54.000 -0.088 0.000 0.889 4 D CB 0.038 40.800 40.800 -0.064 0.000 0.912 4 D HN 0.597 nan 8.370 nan 0.000 0.524 5 K N -0.067 120.295 120.400 -0.063 0.000 2.418 5 K HA 0.117 3.295 4.320 -1.903 0.000 0.195 5 K C 0.829 177.417 176.600 -0.019 0.000 1.035 5 K CA 0.092 56.358 56.287 -0.035 0.000 1.003 5 K CB 0.571 33.053 32.500 -0.031 0.000 0.793 5 K HN 0.089 nan 8.250 nan 0.000 0.494 6 L N 2.263 123.468 121.223 -0.029 0.000 2.418 6 L HA 0.228 3.426 4.340 -1.903 0.000 0.265 6 L C -2.162 174.749 176.870 0.068 0.000 1.143 6 L CA -2.355 52.480 54.840 -0.007 0.000 0.809 6 L CB 0.097 42.125 42.059 -0.052 0.000 1.124 6 L HN -0.170 nan 8.230 nan 0.000 0.456 7 P HA 0.080 nan 4.420 nan 0.000 0.268 7 P C -0.923 176.452 177.300 0.125 0.000 1.205 7 P CA 0.105 63.255 63.100 0.083 0.000 0.771 7 P CB 0.323 32.039 31.700 0.027 0.000 0.858 8 H N 0.012 119.044 119.070 -0.063 0.000 2.472 8 H HA 0.432 3.846 4.556 -1.902 0.000 0.335 8 H C 0.011 175.290 175.328 -0.081 0.000 1.136 8 H CA -0.336 55.666 56.048 -0.076 0.000 1.264 8 H CB 1.654 31.367 29.762 -0.082 0.000 1.486 8 H HN 0.293 nan 8.280 nan 0.000 0.517 9 T N 1.821 116.362 114.554 -0.022 0.000 2.907 9 T HA 0.323 3.531 4.350 -1.903 0.000 0.292 9 T C -0.992 173.619 174.700 -0.149 0.000 1.043 9 T CA -0.930 61.127 62.100 -0.072 0.000 1.003 9 T CB 1.075 69.895 68.868 -0.079 0.000 1.084 9 T HN 0.519 nan 8.240 nan 0.000 0.483 10 K N 2.603 122.910 120.400 -0.155 0.000 2.394 10 K HA 0.636 3.814 4.320 -1.903 0.000 0.260 10 K C -1.248 175.193 176.600 -0.263 0.000 0.967 10 K CA -0.740 55.424 56.287 -0.206 0.000 0.855 10 K CB 2.055 34.478 32.500 -0.129 0.000 1.101 10 K HN 0.301 nan 8.250 nan 0.000 0.433 11 V N 2.619 122.265 119.914 -0.447 0.000 2.398 11 V HA 0.221 3.199 4.120 -1.903 0.000 0.286 11 V C -0.005 175.918 176.094 -0.285 0.000 1.026 11 V CA -0.677 61.345 62.300 -0.464 0.000 0.868 11 V CB 1.727 33.054 31.823 -0.827 0.000 0.982 11 V HN 0.728 nan 8.190 nan 0.000 0.443 12 T N 6.851 121.304 114.554 -0.167 0.000 2.749 12 T HA 0.499 3.708 4.350 -1.903 0.000 0.295 12 T C 0.042 174.740 174.700 -0.003 0.000 0.936 12 T CA -0.122 61.947 62.100 -0.052 0.000 1.060 12 T CB 0.293 69.153 68.868 -0.014 0.000 0.904 12 T HN 0.329 nan 8.240 nan 0.000 0.500 13 L N 3.684 124.954 121.223 0.078 0.000 2.436 13 L HA 0.609 3.807 4.340 -1.903 0.000 0.265 13 L C 0.471 177.437 176.870 0.160 0.000 1.168 13 L CA -0.626 54.313 54.840 0.166 0.000 0.815 13 L CB 0.765 42.938 42.059 0.192 0.000 1.109 13 L HN 0.426 nan 8.230 nan 0.000 0.462 14 V N -0.377 119.657 119.914 0.200 0.000 3.001 14 V HA 0.844 3.823 4.120 -1.903 0.000 0.314 14 V C -0.041 176.139 176.094 0.143 0.000 1.099 14 V CA -0.957 61.438 62.300 0.157 0.000 0.989 14 V CB 1.685 33.604 31.823 0.161 0.000 1.040 14 V HN 0.821 nan 8.190 nan 0.000 0.434 15 A N 3.785 126.674 122.820 0.115 0.000 2.440 15 A HA 0.698 3.877 4.320 -1.903 0.000 0.251 15 A C -2.219 175.428 177.584 0.106 0.000 1.089 15 A CA -1.178 50.920 52.037 0.101 0.000 0.779 15 A CB -0.639 18.409 19.000 0.079 0.000 1.022 15 A HN 0.854 nan 8.150 nan 0.000 0.492 16 P HA 0.046 nan 4.420 nan 0.000 0.267 16 P C -1.793 175.562 177.300 0.091 0.000 1.201 16 P CA -0.635 62.523 63.100 0.097 0.000 0.775 16 P CB 0.152 31.901 31.700 0.081 0.000 0.854 17 P HA -0.013 nan 4.420 nan 0.000 0.249 17 P C -0.095 177.353 177.300 0.246 0.000 1.229 17 P CA 0.677 63.860 63.100 0.139 0.000 0.788 17 P CB 0.377 32.123 31.700 0.076 0.000 1.072 18 Q N 0.239 120.162 119.800 0.206 0.000 2.443 18 Q HA 0.305 3.503 4.340 -1.903 0.000 0.232 18 Q C 0.038 176.114 176.000 0.127 0.000 1.026 18 Q CA -0.291 55.618 55.803 0.177 0.000 0.924 18 Q CB 0.940 29.768 28.738 0.150 0.000 1.256 18 Q HN -0.074 nan 8.270 nan 0.000 0.519 19 V N 1.336 121.306 119.914 0.093 0.000 2.604 19 V HA 0.172 3.150 4.120 -1.903 0.000 0.305 19 V C 0.148 176.310 176.094 0.113 0.000 1.043 19 V CA -0.996 61.344 62.300 0.068 0.000 0.888 19 V CB 1.519 33.353 31.823 0.019 0.000 0.995 19 V HN 0.871 nan 8.190 nan 0.000 0.429 20 H N 3.094 122.273 119.070 0.182 0.000 2.972 20 H HA 0.145 3.560 4.556 -1.902 0.000 0.343 20 H C -2.591 172.901 175.328 0.273 0.000 1.054 20 H CA -1.570 54.594 56.048 0.194 0.000 1.412 20 H CB 0.213 30.088 29.762 0.188 0.000 1.385 20 H HN 0.324 nan 8.280 nan 0.000 0.600 21 P HA -0.029 nan 4.420 nan 0.000 0.263 21 P C -0.302 177.208 177.300 0.349 0.000 1.175 21 P CA 0.979 64.208 63.100 0.215 0.000 0.761 21 P CB 0.231 32.018 31.700 0.144 0.000 0.794 22 H N 0.038 119.182 119.070 0.123 0.000 3.014 22 H HA 0.429 3.843 4.556 -1.903 0.000 0.337 22 H C -1.131 174.253 175.328 0.095 0.000 1.320 22 H CA -0.926 55.209 56.048 0.145 0.000 1.128 22 H CB 1.037 30.868 29.762 0.114 0.000 1.862 22 H HN 0.303 nan 8.280 nan 0.000 0.536 23 E N 0.769 121.081 120.200 0.188 0.000 2.277 23 E HA 0.149 3.358 4.350 -1.903 0.000 0.274 23 E C 0.194 176.947 176.600 0.256 0.000 1.022 23 E CA -0.435 56.028 56.400 0.104 0.000 0.853 23 E CB 2.399 32.155 29.700 0.092 0.000 1.086 23 E HN 0.521 nan 8.360 nan 0.000 0.397 24 Q N 0.903 120.744 119.800 0.069 0.000 1.738 24 Q HA 0.206 3.404 4.340 -1.903 0.000 0.471 24 Q C 0.157 176.258 176.000 0.168 0.000 0.931 24 Q CA -0.068 55.793 55.803 0.097 0.000 0.869 24 Q CB -0.154 28.491 28.738 -0.154 0.000 1.561 24 Q HN 0.602 nan 8.270 nan 0.000 0.400 25 A N 0.881 123.712 122.820 0.019 0.000 2.540 25 A HA 0.267 3.446 4.320 -1.903 0.000 0.239 25 A C -0.062 177.494 177.584 -0.046 0.000 1.061 25 A CA 0.638 52.672 52.037 -0.006 0.000 0.758 25 A CB 0.189 19.164 19.000 -0.041 0.000 0.991 25 A HN 0.305 nan 8.150 nan 0.000 0.502 26 T N 0.828 115.320 114.554 -0.103 0.000 2.916 26 T HA 0.447 3.655 4.350 -1.903 0.000 0.305 26 T C 0.491 175.115 174.700 -0.128 0.000 1.119 26 T CA -0.672 61.333 62.100 -0.159 0.000 1.008 26 T CB 1.144 69.810 68.868 -0.338 0.000 1.129 26 T HN 0.618 nan 8.240 nan 0.000 0.480 27 K N 1.307 121.646 120.400 -0.101 0.000 2.393 27 K HA 0.159 3.338 4.320 -1.903 0.000 0.193 27 K C 0.821 177.374 176.600 -0.078 0.000 1.026 27 K CA -0.016 56.225 56.287 -0.076 0.000 1.064 27 K CB 0.257 32.722 32.500 -0.058 0.000 0.833 27 K HN 0.666 nan 8.250 nan 0.000 0.521 28 S N 0.620 116.257 115.700 -0.104 0.000 2.549 28 S HA 0.249 3.577 4.470 -1.903 0.000 0.283 28 S C 0.679 175.230 174.600 -0.082 0.000 1.320 28 S CA -0.819 57.327 58.200 -0.090 0.000 1.058 28 S CB 1.257 64.397 63.200 -0.100 0.000 0.882 28 S HN 0.216 nan 8.310 nan 0.000 0.498 29 G N 1.973 110.745 108.800 -0.048 0.000 2.616 29 G HA2 0.498 3.316 3.960 -1.903 0.000 0.268 29 G HA3 0.498 3.316 3.960 -1.903 0.000 0.268 29 G C -2.783 172.106 174.900 -0.018 0.000 1.213 29 G CA -1.760 43.323 45.100 -0.028 0.000 0.926 29 G HN 0.596 nan 8.290 nan 0.000 0.523 30 P HA 0.163 nan 4.420 nan 0.000 0.266 30 P C -0.455 176.868 177.300 0.039 0.000 1.193 30 P CA 0.440 63.563 63.100 0.038 0.000 0.770 30 P CB 0.532 32.279 31.700 0.080 0.000 0.836 31 K N 0.664 121.088 120.400 0.041 0.000 2.443 31 K HA 0.500 3.679 4.320 -1.903 0.000 0.251 31 K C -1.149 175.443 176.600 -0.013 0.000 0.972 31 K CA -1.161 55.125 56.287 -0.000 0.000 0.833 31 K CB 1.854 34.340 32.500 -0.025 0.000 1.317 31 K HN -0.002 nan 8.250 nan 0.000 0.441 32 V N 2.603 122.413 119.914 -0.172 0.000 2.372 32 V HA 0.093 3.072 4.120 -1.903 0.000 0.261 32 V C -0.309 175.613 176.094 -0.287 0.000 1.055 32 V CA -0.566 61.541 62.300 -0.322 0.000 0.930 32 V CB 0.809 32.135 31.823 -0.828 0.000 1.031 32 V HN 0.404 nan 8.190 nan 0.000 0.479 33 V N 5.533 125.329 119.914 -0.197 0.000 2.385 33 V HA 0.302 3.280 4.120 -1.903 0.000 0.269 33 V C 0.315 176.205 176.094 -0.341 0.000 1.043 33 V CA -0.597 61.550 62.300 -0.256 0.000 0.906 33 V CB 1.038 32.760 31.823 -0.169 0.000 0.995 33 V HN 0.859 nan 8.190 nan 0.000 0.467 34 E N 4.367 124.322 120.200 -0.409 0.000 2.174 34 E HA 0.594 3.803 4.350 -1.903 0.000 0.282 34 E C -1.300 175.002 176.600 -0.496 0.000 0.992 34 E CA -0.193 56.029 56.400 -0.298 0.000 0.803 34 E CB 1.423 31.037 29.700 -0.143 0.000 1.090 34 E HN 0.547 nan 8.360 nan 0.000 0.396 35 F N 0.428 120.328 119.950 -0.084 0.000 2.593 35 F HA 0.461 3.847 4.527 -1.901 0.000 0.320 35 F C 0.174 175.953 175.800 -0.036 0.000 1.060 35 F CA -0.717 57.242 58.000 -0.068 0.000 0.940 35 F CB 2.391 41.344 39.000 -0.077 0.000 1.268 35 F HN 0.152 nan 8.300 nan 0.000 0.475 36 T N 2.979 117.643 114.554 0.184 0.000 2.886 36 T HA 0.648 3.856 4.350 -1.903 0.000 0.292 36 T C -0.697 174.074 174.700 0.119 0.000 1.012 36 T CA -0.679 61.493 62.100 0.120 0.000 0.982 36 T CB 1.409 70.323 68.868 0.076 0.000 1.018 36 T HN 0.392 nan 8.240 nan 0.000 0.451 37 M N 2.111 121.776 119.600 0.108 0.000 2.393 37 M HA 0.438 3.776 4.480 -1.903 0.000 0.299 37 M C -0.771 175.608 176.300 0.132 0.000 1.103 37 M CA -0.727 54.647 55.300 0.123 0.000 0.910 37 M CB 2.648 35.321 32.600 0.121 0.000 1.659 37 M HN 0.460 nan 8.290 nan 0.000 0.445 38 T N 3.441 118.063 114.554 0.115 0.000 2.770 38 T HA 0.564 3.772 4.350 -1.903 0.000 0.283 38 T C -0.052 174.674 174.700 0.044 0.000 0.988 38 T CA -0.521 61.624 62.100 0.076 0.000 0.957 38 T CB 0.664 69.562 68.868 0.051 0.000 0.930 38 T HN 0.427 nan 8.240 nan 0.000 0.443 39 I N 3.001 123.560 120.570 -0.018 0.000 2.618 39 I HA 0.181 3.209 4.170 -1.903 0.000 0.284 39 I C 0.818 176.844 176.117 -0.151 0.000 1.146 39 I CA 0.216 61.406 61.300 -0.184 0.000 1.425 39 I CB 0.431 38.202 38.000 -0.382 0.000 1.383 39 I HN 0.569 nan 8.210 nan 0.000 0.562 40 E N 6.467 126.558 120.200 -0.182 0.000 2.244 40 E HA 0.298 3.506 4.350 -1.903 0.000 0.260 40 E C -1.148 175.353 176.600 -0.165 0.000 0.884 40 E CA -0.646 55.677 56.400 -0.127 0.000 0.777 40 E CB 1.086 30.740 29.700 -0.076 0.000 1.197 40 E HN 0.539 nan 8.360 nan 0.000 0.416 41 E N 3.855 123.977 120.200 -0.130 0.000 2.313 41 E HA 0.290 3.498 4.350 -1.903 0.000 0.276 41 E C -0.644 175.906 176.600 -0.084 0.000 1.031 41 E CA -0.171 56.156 56.400 -0.122 0.000 0.857 41 E CB 1.145 30.802 29.700 -0.072 0.000 1.040 41 E HN 0.415 nan 8.360 nan 0.000 0.408 42 K N 1.048 121.395 120.400 -0.088 0.000 2.610 42 K HA 0.303 3.481 4.320 -1.903 0.000 0.278 42 K C -1.335 175.233 176.600 -0.054 0.000 0.964 42 K CA -1.068 55.184 56.287 -0.058 0.000 0.859 42 K CB 1.165 33.630 32.500 -0.057 0.000 1.434 42 K HN 0.170 nan 8.250 nan 0.000 0.410 43 K N 2.701 123.084 120.400 -0.028 0.000 2.339 43 K HA 0.269 3.447 4.320 -1.903 0.000 0.286 43 K C -0.837 175.738 176.600 -0.041 0.000 1.050 43 K CA -0.128 56.147 56.287 -0.020 0.000 0.956 43 K CB 0.594 33.098 32.500 0.008 0.000 0.990 43 K HN 0.583 nan 8.250 nan 0.000 0.475 44 M N 3.372 122.936 119.600 -0.061 0.000 2.465 44 M HA 0.266 3.604 4.480 -1.903 0.000 0.316 44 M C -0.785 175.464 176.300 -0.086 0.000 1.121 44 M CA -1.210 54.043 55.300 -0.079 0.000 0.934 44 M CB 2.257 34.791 32.600 -0.110 0.000 1.692 44 M HN 0.169 nan 8.290 nan 0.000 0.444 45 V N 3.930 123.797 119.914 -0.079 0.000 2.461 45 V HA 0.190 3.168 4.120 -1.903 0.000 0.275 45 V C 0.828 176.852 176.094 -0.117 0.000 1.047 45 V CA -0.021 62.227 62.300 -0.087 0.000 0.955 45 V CB 0.846 32.634 31.823 -0.057 0.000 0.988 45 V HN 0.895 nan 8.190 nan 0.000 0.471 46 I N 0.461 120.929 120.570 -0.170 0.000 4.082 46 I HA 0.454 3.482 4.170 -1.903 0.000 0.337 46 I C 0.173 176.176 176.117 -0.190 0.000 1.352 46 I CA -0.135 61.036 61.300 -0.216 0.000 1.097 46 I CB 0.627 38.422 38.000 -0.342 0.000 1.048 46 I HN 0.652 nan 8.210 nan 0.000 0.393 47 D N -0.970 119.349 120.400 -0.134 0.000 2.664 47 D HA 0.184 3.682 4.640 -1.903 0.000 0.292 47 D C -0.072 176.218 176.300 -0.016 0.000 1.214 47 D CA -0.532 53.440 54.000 -0.046 0.000 0.932 47 D CB 0.560 41.384 40.800 0.040 0.000 1.420 47 D HN -0.196 nan 8.370 nan 0.000 0.471 48 D N -0.782 119.625 120.400 0.011 0.000 2.269 48 D HA -0.080 3.419 4.640 -1.903 0.000 0.208 48 D C 1.358 177.670 176.300 0.021 0.000 0.963 48 D CA 1.053 55.060 54.000 0.012 0.000 0.864 48 D CB 0.107 40.918 40.800 0.017 0.000 0.936 48 D HN 0.635 nan 8.370 nan 0.000 0.505 49 K N -0.415 120.008 120.400 0.039 0.000 2.404 49 K HA 0.241 3.419 4.320 -1.903 0.000 0.194 49 K C 1.103 177.726 176.600 0.039 0.000 1.023 49 K CA 0.621 56.937 56.287 0.048 0.000 1.094 49 K CB 0.456 33.003 32.500 0.079 0.000 0.841 49 K HN -0.000 nan 8.250 nan 0.000 0.523 50 G N 1.032 109.841 108.800 0.015 0.000 2.141 50 G HA2 -0.240 2.579 3.960 -1.903 0.000 0.231 50 G HA3 -0.240 2.579 3.960 -1.903 0.000 0.231 50 G C 0.028 174.922 174.900 -0.011 0.000 0.984 50 G CA 0.163 45.261 45.100 -0.002 0.000 0.660 50 G HN 0.367 nan 8.290 nan 0.000 0.525 51 T N 1.981 116.524 114.554 -0.017 0.000 2.933 51 T HA 0.433 3.642 4.350 -1.903 0.000 0.306 51 T C 0.997 175.623 174.700 -0.124 0.000 1.045 51 T CA 1.106 63.164 62.100 -0.070 0.000 1.143 51 T CB 0.986 69.732 68.868 -0.203 0.000 1.003 51 T HN 1.080 nan 8.240 nan 0.000 0.540 52 T N 0.921 115.423 114.554 -0.087 0.000 2.925 52 T HA 0.673 3.881 4.350 -1.903 0.000 0.285 52 T C -0.694 173.964 174.700 -0.071 0.000 1.021 52 T CA -1.116 60.939 62.100 -0.075 0.000 1.042 52 T CB 1.356 70.212 68.868 -0.020 0.000 1.037 52 T HN 0.365 nan 8.240 nan 0.000 0.481 53 L N 1.728 122.909 121.223 -0.071 0.000 2.333 53 L HA 0.441 3.639 4.340 -1.903 0.000 0.280 53 L C -0.231 176.641 176.870 0.002 0.000 1.004 53 L CA -0.484 54.335 54.840 -0.034 0.000 0.820 53 L CB 1.901 43.897 42.059 -0.104 0.000 1.247 53 L HN 0.627 nan 8.230 nan 0.000 0.416 54 Q N 4.425 124.268 119.800 0.072 0.000 2.409 54 Q HA 0.385 3.583 4.340 -1.903 0.000 0.240 54 Q C -0.300 175.680 176.000 -0.033 0.000 1.226 54 Q CA 0.085 55.920 55.803 0.054 0.000 0.895 54 Q CB 0.759 29.575 28.738 0.130 0.000 1.491 54 Q HN 0.755 nan 8.270 nan 0.000 0.509 55 A N 3.552 126.315 122.820 -0.094 0.000 2.269 55 A HA 0.826 4.004 4.320 -1.903 0.000 0.319 55 A C -0.175 177.271 177.584 -0.230 0.000 1.110 55 A CA -0.505 51.429 52.037 -0.172 0.000 0.847 55 A CB 0.953 19.849 19.000 -0.173 0.000 1.161 55 A HN 0.693 nan 8.150 nan 0.000 0.497 56 M N 1.302 120.724 119.600 -0.296 0.000 2.326 56 M HA 0.467 3.805 4.480 -1.903 0.000 0.292 56 M C -0.598 175.498 176.300 -0.340 0.000 1.081 56 M CA -0.335 54.756 55.300 -0.347 0.000 0.919 56 M CB 2.639 34.964 32.600 -0.457 0.000 1.634 56 M HN 0.863 nan 8.290 nan 0.000 0.451 57 T N -0.948 113.395 114.554 -0.353 0.000 2.903 57 T HA 0.718 3.926 4.350 -1.903 0.000 0.299 57 T C -0.977 173.515 174.700 -0.347 0.000 1.093 57 T CA -0.699 61.235 62.100 -0.277 0.000 1.002 57 T CB 1.215 69.991 68.868 -0.153 0.000 1.127 57 T HN 0.298 nan 8.240 nan 0.000 0.488 58 F N 2.258 122.183 119.950 -0.043 0.000 2.420 58 F HA 0.426 3.810 4.527 -1.905 0.000 0.352 58 F C 1.314 177.122 175.800 0.012 0.000 1.108 58 F CA -0.313 57.690 58.000 0.004 0.000 1.162 58 F CB 0.442 39.511 39.000 0.116 0.000 1.118 58 F HN 0.721 nan 8.300 nan 0.000 0.510 59 N N 2.066 120.871 118.700 0.174 0.000 2.708 59 N HA -0.217 3.381 4.740 -1.903 0.000 0.251 59 N C 1.064 176.610 175.510 0.060 0.000 1.123 59 N CA 1.391 54.509 53.050 0.112 0.000 0.739 59 N CB -1.187 37.384 38.487 0.140 0.000 1.113 59 N HN 1.089 nan 8.380 nan 0.000 0.561 60 G N -2.500 106.310 108.800 0.016 0.000 2.179 60 G HA2 -0.277 2.542 3.960 -1.903 0.000 0.260 60 G HA3 -0.277 2.542 3.960 -1.903 0.000 0.260 60 G C 0.025 174.911 174.900 -0.023 0.000 0.977 60 G CA 1.013 46.104 45.100 -0.015 0.000 0.641 60 G HN 1.432 nan 8.290 nan 0.000 0.533 61 S N -0.770 114.929 115.700 -0.001 0.000 2.566 61 S HA 0.850 4.178 4.470 -1.903 0.000 0.298 61 S C -0.427 174.138 174.600 -0.059 0.000 1.083 61 S CA -0.840 57.349 58.200 -0.017 0.000 0.978 61 S CB 2.209 65.428 63.200 0.031 0.000 1.073 61 S HN 0.353 nan 8.310 nan 0.000 0.491 62 M N 3.093 122.605 119.600 -0.146 0.000 2.167 62 M HA 0.443 3.781 4.480 -1.903 0.000 0.333 62 M C -2.467 173.798 176.300 -0.059 0.000 1.030 62 M CA -2.086 53.030 55.300 -0.306 0.000 0.963 62 M CB 2.164 34.290 32.600 -0.789 0.000 1.589 62 M HN 0.542 nan 8.290 nan 0.000 0.431 63 P HA 0.179 nan 4.420 nan 0.000 0.277 63 P C 0.137 177.530 177.300 0.155 0.000 1.276 63 P CA -0.213 63.068 63.100 0.302 0.000 0.788 63 P CB 0.354 32.208 31.700 0.255 0.000 1.114 64 G N 0.354 109.271 108.800 0.195 0.000 2.732 64 G HA2 0.209 3.027 3.960 -1.903 0.000 0.244 64 G HA3 0.209 3.027 3.960 -1.903 0.000 0.244 64 G C -2.197 172.823 174.900 0.199 0.000 1.226 64 G CA -0.749 44.508 45.100 0.261 0.000 0.860 64 G HN 0.436 nan 8.290 nan 0.000 0.583 65 P HA 0.124 nan 4.420 nan 0.000 0.272 65 P C -0.072 177.346 177.300 0.197 0.000 1.223 65 P CA -0.028 63.179 63.100 0.178 0.000 0.784 65 P CB 0.627 32.429 31.700 0.169 0.000 0.923 66 T N 3.019 117.660 114.554 0.146 0.000 2.794 66 T HA 0.286 3.494 4.350 -1.903 0.000 0.296 66 T C 0.224 174.994 174.700 0.116 0.000 0.949 66 T CA 0.016 62.186 62.100 0.116 0.000 1.101 66 T CB -0.185 68.703 68.868 0.034 0.000 0.905 66 T HN 0.135 nan 8.240 nan 0.000 0.516 67 L N 4.525 125.770 121.223 0.037 0.000 2.289 67 L HA 0.488 3.686 4.340 -1.903 0.000 0.285 67 L C -0.187 176.690 176.870 0.011 0.000 1.049 67 L CA -0.248 54.515 54.840 -0.129 0.000 0.804 67 L CB 1.390 43.019 42.059 -0.717 0.000 1.195 67 L HN 0.365 nan 8.230 nan 0.000 0.428 68 V N 4.443 124.528 119.914 0.286 0.000 2.487 68 V HA 0.782 3.761 4.120 -1.903 0.000 0.298 68 V C -0.056 176.166 176.094 0.214 0.000 1.028 68 V CA -0.650 61.667 62.300 0.029 0.000 0.860 68 V CB 1.828 33.354 31.823 -0.495 0.000 0.991 68 V HN 0.587 nan 8.190 nan 0.000 0.427 69 V N 1.849 121.795 119.914 0.053 0.000 3.105 69 V HA 0.742 3.720 4.120 -1.903 0.000 0.311 69 V C -1.030 174.986 176.094 -0.131 0.000 1.287 69 V CA -0.924 61.422 62.300 0.076 0.000 1.066 69 V CB 2.255 34.135 31.823 0.095 0.000 1.105 69 V HN 0.815 nan 8.190 nan 0.000 0.462 70 H N -0.369 118.730 119.070 0.049 0.000 2.573 70 H HA 0.554 3.969 4.556 -1.902 0.000 0.351 70 H C -0.254 175.076 175.328 0.003 0.000 1.163 70 H CA -0.268 55.802 56.048 0.037 0.000 1.205 70 H CB 1.395 31.175 29.762 0.030 0.000 1.605 70 H HN 0.927 nan 8.280 nan 0.000 0.525 71 E N 0.954 121.226 120.200 0.120 0.000 2.558 71 E HA 0.069 3.277 4.350 -1.903 0.000 0.255 71 E C 0.629 177.238 176.600 0.015 0.000 0.968 71 E CA 1.128 57.559 56.400 0.053 0.000 0.939 71 E CB -0.037 29.706 29.700 0.072 0.000 0.921 71 E HN 0.939 nan 8.360 nan 0.000 0.477 72 G N 4.131 112.888 108.800 -0.072 0.000 2.258 72 G HA2 -0.226 2.592 3.960 -1.903 0.000 0.233 72 G HA3 -0.226 2.592 3.960 -1.903 0.000 0.233 72 G C 0.013 174.796 174.900 -0.195 0.000 1.006 72 G CA 0.118 45.144 45.100 -0.124 0.000 0.620 72 G HN 0.645 nan 8.290 nan 0.000 0.511 73 D N -0.066 120.259 120.400 -0.126 0.000 2.361 73 D HA 0.481 3.979 4.640 -1.903 0.000 0.239 73 D C -0.019 176.077 176.300 -0.340 0.000 1.200 73 D CA 0.431 54.367 54.000 -0.106 0.000 0.915 73 D CB 0.253 41.043 40.800 -0.016 0.000 1.170 73 D HN 0.247 nan 8.370 nan 0.000 0.444 74 Y N -0.510 119.674 120.300 -0.194 0.000 2.352 74 Y HA 0.331 3.740 4.550 -1.902 0.000 0.339 74 Y C 0.182 175.844 175.900 -0.397 0.000 0.992 74 Y CA -0.903 57.014 58.100 -0.304 0.000 1.100 74 Y CB 1.410 39.718 38.460 -0.253 0.000 1.192 74 Y HN -0.068 nan 8.280 nan 0.000 0.458 75 V N 4.028 123.578 119.914 -0.607 0.000 2.461 75 V HA 0.248 3.227 4.120 -1.903 0.000 0.275 75 V C -0.308 175.482 176.094 -0.506 0.000 1.047 75 V CA -0.597 61.320 62.300 -0.637 0.000 0.955 75 V CB 1.274 32.330 31.823 -1.279 0.000 0.988 75 V HN 0.750 nan 8.190 nan 0.000 0.471 76 Q N 4.355 124.034 119.800 -0.201 0.000 2.401 76 Q HA 0.535 3.733 4.340 -1.903 0.000 0.260 76 Q C -1.484 174.515 176.000 -0.002 0.000 1.034 76 Q CA -0.664 55.066 55.803 -0.120 0.000 0.737 76 Q CB 1.585 30.253 28.738 -0.115 0.000 1.227 76 Q HN 0.704 nan 8.270 nan 0.000 0.488 77 L N 3.287 124.516 121.223 0.009 0.000 2.296 77 L HA 0.545 3.743 4.340 -1.903 0.000 0.286 77 L C -0.857 176.068 176.870 0.091 0.000 1.023 77 L CA 0.228 55.121 54.840 0.088 0.000 0.812 77 L CB 2.001 44.124 42.059 0.107 0.000 1.223 77 L HN 0.492 nan 8.230 nan 0.000 0.421 78 T N 6.430 121.040 114.554 0.093 0.000 2.733 78 T HA 0.423 3.631 4.350 -1.903 0.000 0.294 78 T C -0.575 174.185 174.700 0.100 0.000 0.956 78 T CA -0.078 62.073 62.100 0.084 0.000 0.987 78 T CB 0.482 69.389 68.868 0.065 0.000 0.920 78 T HN 0.451 nan 8.240 nan 0.000 0.470 79 L N 6.251 127.540 121.223 0.110 0.000 2.272 79 L HA 0.594 3.793 4.340 -1.903 0.000 0.289 79 L C -0.804 176.132 176.870 0.110 0.000 1.032 79 L CA -0.364 54.554 54.840 0.131 0.000 0.810 79 L CB 0.963 43.121 42.059 0.165 0.000 1.205 79 L HN 0.377 nan 8.230 nan 0.000 0.422 80 V N 4.750 124.725 119.914 0.102 0.000 2.417 80 V HA 0.466 3.444 4.120 -1.903 0.000 0.291 80 V C -0.312 175.823 176.094 0.069 0.000 1.024 80 V CA -0.678 61.668 62.300 0.077 0.000 0.861 80 V CB 1.537 33.398 31.823 0.062 0.000 0.985 80 V HN 0.770 nan 8.190 nan 0.000 0.436 81 N N 6.235 124.978 118.700 0.071 0.000 2.706 81 N HA 0.435 4.034 4.740 -1.903 0.000 0.240 81 N C -2.886 172.661 175.510 0.062 0.000 1.039 81 N CA -2.049 51.047 53.050 0.078 0.000 0.888 81 N CB 1.653 40.220 38.487 0.133 0.000 1.128 81 N HN 0.278 nan 8.380 nan 0.000 0.512 82 P HA 0.055 nan 4.420 nan 0.000 0.268 82 P C 0.244 177.566 177.300 0.036 0.000 1.208 82 P CA -0.037 63.083 63.100 0.034 0.000 0.777 82 P CB 0.693 32.407 31.700 0.022 0.000 0.875 83 A N 2.206 125.044 122.820 0.029 0.000 2.125 83 A HA -0.145 3.034 4.320 -1.903 0.000 0.219 83 A C 1.740 179.338 177.584 0.025 0.000 1.156 83 A CA 2.073 54.126 52.037 0.027 0.000 0.671 83 A CB -1.642 17.371 19.000 0.021 0.000 0.794 83 A HN 0.641 nan 8.150 nan 0.000 0.459 84 T N -1.965 112.603 114.554 0.022 0.000 3.072 84 T HA 0.001 3.209 4.350 -1.903 0.000 0.266 84 T C 0.736 175.449 174.700 0.022 0.000 1.127 84 T CA 0.240 62.351 62.100 0.019 0.000 1.107 84 T CB -0.386 68.490 68.868 0.013 0.000 0.910 84 T HN 0.303 nan 8.240 nan 0.000 0.513 85 N N 1.015 119.734 118.700 0.033 0.000 2.483 85 N HA 0.567 4.166 4.740 -1.903 0.000 0.269 85 N C 1.043 176.581 175.510 0.047 0.000 1.209 85 N CA 0.228 53.308 53.050 0.049 0.000 0.969 85 N CB 1.312 39.855 38.487 0.093 0.000 1.173 85 N HN 0.289 nan 8.380 nan 0.000 0.475 86 A N 0.689 123.537 122.820 0.047 0.000 2.063 86 A HA 0.211 3.389 4.320 -1.903 0.000 0.211 86 A C 0.477 178.066 177.584 0.009 0.000 1.177 86 A CA 0.681 52.736 52.037 0.031 0.000 0.759 86 A CB 0.193 19.216 19.000 0.038 0.000 0.857 86 A HN 0.481 nan 8.150 nan 0.000 0.468 87 M N 0.390 119.978 119.600 -0.021 0.000 2.644 87 M HA 0.412 3.751 4.480 -1.903 0.000 0.316 87 M C -2.836 173.280 176.300 -0.307 0.000 1.200 87 M CA -2.818 52.397 55.300 -0.143 0.000 0.944 87 M CB 1.033 33.520 32.600 -0.188 0.000 1.691 87 M HN -0.089 nan 8.290 nan 0.000 0.471 88 P HA 0.285 nan 4.420 nan 0.000 0.274 88 P C -1.009 175.965 177.300 -0.543 0.000 1.237 88 P CA 0.213 63.154 63.100 -0.265 0.000 0.793 88 P CB 0.928 32.542 31.700 -0.143 0.000 0.977 89 H N 0.321 119.389 119.070 -0.004 0.000 2.943 89 H HA 0.454 3.868 4.556 -1.904 0.000 0.323 89 H C 0.025 175.357 175.328 0.008 0.000 1.296 89 H CA -0.300 55.737 56.048 -0.018 0.000 1.155 89 H CB 2.065 31.820 29.762 -0.012 0.000 1.882 89 H HN 0.562 nan 8.280 nan 0.000 0.553 90 N N -0.916 117.898 118.700 0.189 0.000 3.449 90 N HA 0.397 3.995 4.740 -1.903 0.000 0.312 90 N C -1.831 173.810 175.510 0.219 0.000 1.557 90 N CA -0.675 52.471 53.050 0.160 0.000 0.864 90 N CB 1.773 40.312 38.487 0.088 0.000 1.799 90 N HN 0.375 nan 8.380 nan 0.000 0.554 91 V N -0.452 119.550 119.914 0.146 0.000 2.851 91 V HA 0.525 3.503 4.120 -1.903 0.000 0.307 91 V C -1.887 174.174 176.094 -0.056 0.000 1.129 91 V CA -0.553 61.780 62.300 0.054 0.000 0.932 91 V CB 1.791 33.578 31.823 -0.061 0.000 1.024 91 V HN 0.914 nan 8.190 nan 0.000 0.426 92 D N 5.523 125.786 120.400 -0.228 0.000 2.440 92 D HA 0.366 3.864 4.640 -1.903 0.000 0.239 92 D C -1.141 174.947 176.300 -0.352 0.000 1.084 92 D CA -0.158 53.693 54.000 -0.249 0.000 0.843 92 D CB 0.926 41.499 40.800 -0.379 0.000 1.097 92 D HN 0.289 nan 8.370 nan 0.000 0.531 93 F N 2.922 122.733 119.950 -0.233 0.000 2.404 93 F HA 0.246 3.631 4.527 -1.903 0.000 0.358 93 F C 1.889 177.589 175.800 -0.166 0.000 1.120 93 F CA -0.428 57.415 58.000 -0.262 0.000 1.144 93 F CB 1.074 39.716 39.000 -0.596 0.000 1.133 93 F HN 0.516 nan 8.300 nan 0.000 0.495 94 H N 2.060 121.125 119.070 -0.009 0.000 2.521 94 H HA -0.078 3.333 4.556 -1.907 0.000 0.286 94 H C 2.041 177.322 175.328 -0.079 0.000 1.034 94 H CA 0.476 56.551 56.048 0.046 0.000 1.278 94 H CB 0.351 30.238 29.762 0.207 0.000 1.386 94 H HN 0.904 nan 8.280 nan 0.000 0.567 95 G N 0.216 108.889 108.800 -0.212 0.000 2.744 95 G HA2 0.171 2.990 3.960 -1.903 0.000 0.211 95 G HA3 0.171 2.990 3.960 -1.903 0.000 0.211 95 G C 0.459 174.973 174.900 -0.644 0.000 1.143 95 G CA 0.394 44.917 45.100 -0.961 0.000 0.788 95 G HN 0.338 nan 8.290 nan 0.000 0.534 96 A N -0.526 121.921 122.820 -0.621 0.000 2.311 96 A HA 0.750 3.928 4.320 -1.903 0.000 0.334 96 A C -0.283 177.119 177.584 -0.304 0.000 1.139 96 A CA -0.354 51.268 52.037 -0.692 0.000 0.830 96 A CB 1.219 19.435 19.000 -1.307 0.000 1.234 96 A HN 0.035 nan 8.150 nan 0.000 0.483 97 T N 0.837 115.283 114.554 -0.180 0.000 2.770 97 T HA 0.678 3.886 4.350 -1.903 0.000 0.283 97 T C 0.123 174.789 174.700 -0.057 0.000 0.988 97 T CA 0.597 62.644 62.100 -0.089 0.000 0.957 97 T CB 0.860 69.700 68.868 -0.046 0.000 0.930 97 T HN 2.184 nan 8.240 nan 0.000 0.443 98 G N 1.936 110.707 108.800 -0.048 0.000 2.587 98 G HA2 0.406 3.224 3.960 -1.903 0.000 0.686 98 G HA3 0.406 3.224 3.960 -1.903 0.000 0.686 98 G C 0.166 175.052 174.900 -0.022 0.000 1.236 98 G CA -0.301 44.785 45.100 -0.023 0.000 0.820 98 G HN 1.787 nan 8.290 nan 0.000 0.645 99 A N -0.241 122.575 122.820 -0.006 0.000 2.745 99 A HA 0.102 3.281 4.320 -1.903 0.000 0.296 99 A C 1.390 178.974 177.584 -0.000 0.000 1.500 99 A CA 1.497 53.536 52.037 0.003 0.000 0.766 99 A CB -1.927 17.081 19.000 0.013 0.000 1.030 99 A HN 2.575 nan 8.150 nan 0.000 0.489 100 L N -3.761 117.459 121.223 -0.005 0.000 3.660 100 L HA -0.265 2.933 4.340 -1.903 0.000 0.440 100 L C 1.622 178.483 176.870 -0.015 0.000 1.262 100 L CA 0.831 55.669 54.840 -0.003 0.000 0.837 100 L CB -1.966 40.101 42.059 0.013 0.000 1.689 100 L HN 2.362 nan 8.230 nan 0.000 0.890 101 G N -1.526 107.250 108.800 -0.039 0.000 2.168 101 G HA2 -0.012 2.806 3.960 -1.903 0.000 0.263 101 G HA3 -0.012 2.806 3.960 -1.903 0.000 0.263 101 G C 1.128 175.996 174.900 -0.052 0.000 0.977 101 G CA 0.744 45.802 45.100 -0.071 0.000 0.659 101 G HN 1.882 nan 8.290 nan 0.000 0.533 102 G N -1.536 107.257 108.800 -0.012 0.000 2.201 102 G HA2 0.177 2.995 3.960 -1.903 0.000 0.212 102 G HA3 0.177 2.995 3.960 -1.903 0.000 0.212 102 G C 1.597 176.532 174.900 0.058 0.000 0.994 102 G CA 1.170 46.296 45.100 0.043 0.000 0.644 102 G HN 1.947 nan 8.290 nan 0.000 0.508 103 A N 0.657 123.496 122.820 0.032 0.000 1.908 103 A HA 0.024 3.203 4.320 -1.903 0.000 0.218 103 A C 2.090 179.697 177.584 0.038 0.000 1.181 103 A CA 2.255 54.313 52.037 0.035 0.000 0.627 103 A CB -0.450 18.562 19.000 0.021 0.000 0.818 103 A HN 0.467 nan 8.150 nan 0.000 0.445 104 K N -0.807 119.611 120.400 0.030 0.000 2.360 104 K HA 0.047 3.225 4.320 -1.903 0.000 0.201 104 K C 0.916 177.536 176.600 0.034 0.000 1.046 104 K CA 0.827 57.130 56.287 0.027 0.000 0.945 104 K CB -0.179 32.334 32.500 0.022 0.000 0.750 104 K HN 0.507 nan 8.250 nan 0.000 0.464 105 L N -0.145 121.105 121.223 0.045 0.000 2.766 105 L HA 0.068 3.266 4.340 -1.903 0.000 0.242 105 L C 0.929 177.837 176.870 0.063 0.000 1.136 105 L CA 0.203 55.074 54.840 0.051 0.000 0.933 105 L CB 0.683 42.775 42.059 0.055 0.000 1.241 105 L HN 0.086 nan 8.230 nan 0.000 0.522 106 T N -5.320 109.276 114.554 0.070 0.000 3.337 106 T HA 0.206 3.414 4.350 -1.903 0.000 0.299 106 T C 0.456 175.205 174.700 0.081 0.000 0.998 106 T CA -0.487 61.666 62.100 0.088 0.000 0.948 106 T CB -0.243 68.697 68.868 0.120 0.000 1.170 106 T HN -0.066 nan 8.240 nan 0.000 0.508 107 N N 3.334 122.068 118.700 0.057 0.000 2.406 107 N HA 0.233 3.831 4.740 -1.903 0.000 0.274 107 N C -0.157 175.380 175.510 0.046 0.000 1.249 107 N CA 0.203 53.278 53.050 0.043 0.000 0.951 107 N CB 1.288 39.788 38.487 0.021 0.000 1.241 107 N HN 0.533 nan 8.380 nan 0.000 0.485 108 V N 0.667 120.618 119.914 0.061 0.000 2.378 108 V HA 0.443 3.421 4.120 -1.903 0.000 0.288 108 V C 0.236 176.362 176.094 0.053 0.000 1.016 108 V CA -1.272 61.067 62.300 0.065 0.000 0.840 108 V CB 1.399 33.276 31.823 0.091 0.000 0.994 108 V HN 0.297 nan 8.190 nan 0.000 0.431 109 N N 4.640 123.359 118.700 0.032 0.000 2.467 109 N HA 0.395 3.994 4.740 -1.903 0.000 0.262 109 N C -2.685 172.848 175.510 0.040 0.000 1.234 109 N CA -1.494 51.567 53.050 0.019 0.000 0.952 109 N CB 0.718 39.211 38.487 0.009 0.000 1.158 109 N HN 0.442 nan 8.380 nan 0.000 0.463 110 P HA 0.042 nan 4.420 nan 0.000 0.262 110 P C 0.720 178.042 177.300 0.036 0.000 1.182 110 P CA 0.790 63.919 63.100 0.047 0.000 0.761 110 P CB 0.216 31.938 31.700 0.037 0.000 0.795 111 G N 1.655 110.478 108.800 0.039 0.000 2.175 111 G HA2 -0.203 2.615 3.960 -1.903 0.000 0.244 111 G HA3 -0.203 2.615 3.960 -1.903 0.000 0.244 111 G C -0.059 174.861 174.900 0.033 0.000 0.982 111 G CA -0.264 44.855 45.100 0.032 0.000 0.641 111 G HN 0.546 nan 8.290 nan 0.000 0.527 112 E N -0.049 120.176 120.200 0.041 0.000 2.281 112 E HA 0.653 3.861 4.350 -1.903 0.000 0.262 112 E C 0.148 176.780 176.600 0.052 0.000 0.933 112 E CA -0.695 55.730 56.400 0.042 0.000 0.809 112 E CB 1.299 31.023 29.700 0.040 0.000 1.242 112 E HN 0.569 nan 8.360 nan 0.000 0.418 113 Q N -0.230 119.600 119.800 0.050 0.000 2.553 113 Q HA 0.846 4.045 4.340 -1.903 0.000 0.293 113 Q C -1.729 174.306 176.000 0.058 0.000 1.038 113 Q CA -1.174 54.665 55.803 0.059 0.000 0.777 113 Q CB 2.182 30.952 28.738 0.054 0.000 1.487 113 Q HN 0.482 nan 8.270 nan 0.000 0.426 114 A N 0.491 123.351 122.820 0.068 0.000 2.609 114 A HA 0.800 3.978 4.320 -1.903 0.000 0.291 114 A C -1.265 176.362 177.584 0.071 0.000 1.096 114 A CA -0.635 51.442 52.037 0.065 0.000 0.684 114 A CB 2.304 21.347 19.000 0.071 0.000 1.282 114 A HN 0.616 nan 8.150 nan 0.000 0.412 115 T N 1.354 115.946 114.554 0.063 0.000 2.840 115 T HA 0.545 3.754 4.350 -1.903 0.000 0.287 115 T C -1.059 173.680 174.700 0.064 0.000 0.991 115 T CA -0.169 61.968 62.100 0.062 0.000 0.964 115 T CB 0.933 69.828 68.868 0.045 0.000 0.954 115 T HN 0.734 nan 8.240 nan 0.000 0.438 116 L N 3.160 124.431 121.223 0.079 0.000 2.334 116 L HA 0.741 3.940 4.340 -1.903 0.000 0.276 116 L C -0.245 176.658 176.870 0.055 0.000 1.014 116 L CA -0.614 54.282 54.840 0.093 0.000 0.815 116 L CB 1.392 43.544 42.059 0.155 0.000 1.268 116 L HN 0.552 nan 8.230 nan 0.000 0.428 117 R N 4.193 124.726 120.500 0.055 0.000 2.599 117 R HA 0.697 3.895 4.340 -1.903 0.000 0.295 117 R C -1.797 174.564 176.300 0.103 0.000 0.963 117 R CA -0.555 55.541 56.100 -0.007 0.000 0.883 117 R CB 1.320 31.606 30.300 -0.024 0.000 1.171 117 R HN 0.669 nan 8.270 nan 0.000 0.450 118 F N 0.242 120.156 119.950 -0.060 0.000 2.645 118 F HA 0.480 3.866 4.527 -1.902 0.000 0.310 118 F C -1.352 174.395 175.800 -0.089 0.000 1.102 118 F CA -1.267 56.693 58.000 -0.066 0.000 0.952 118 F CB 1.278 40.183 39.000 -0.159 0.000 1.326 118 F HN 0.288 nan 8.300 nan 0.000 0.456 119 K N 1.998 122.419 120.400 0.036 0.000 2.276 119 K HA 0.666 3.844 4.320 -1.903 0.000 0.285 119 K C -0.358 176.147 176.600 -0.158 0.000 1.062 119 K CA -0.467 55.599 56.287 -0.368 0.000 0.918 119 K CB 1.154 33.416 32.500 -0.396 0.000 1.055 119 K HN 0.919 nan 8.250 nan 0.000 0.477 120 A N 4.796 127.437 122.820 -0.298 0.000 3.056 120 A HA 0.058 3.236 4.320 -1.903 0.000 0.274 120 A C 0.188 177.683 177.584 -0.149 0.000 1.661 120 A CA -0.434 51.514 52.037 -0.147 0.000 1.363 120 A CB -0.385 18.514 19.000 -0.168 0.000 1.139 120 A HN 0.881 nan 8.150 nan 0.000 0.598 121 D N 0.279 120.603 120.400 -0.126 0.000 2.340 121 D HA 0.009 3.507 4.640 -1.903 0.000 0.220 121 D C 0.401 176.686 176.300 -0.025 0.000 1.039 121 D CA 0.325 54.271 54.000 -0.090 0.000 0.866 121 D CB 0.099 40.848 40.800 -0.084 0.000 0.913 121 D HN 0.489 nan 8.370 nan 0.000 0.523 122 R N 0.285 120.778 120.500 -0.012 0.000 2.513 122 R HA 0.431 3.629 4.340 -1.903 0.000 0.301 122 R C -0.410 176.024 176.300 0.225 0.000 0.968 122 R CA -0.636 55.527 56.100 0.105 0.000 0.872 122 R CB 1.966 32.362 30.300 0.160 0.000 1.177 122 R HN 0.065 nan 8.270 nan 0.000 0.444 123 S N 1.100 116.926 115.700 0.210 0.000 2.580 123 S HA 0.815 4.144 4.470 -1.903 0.000 0.274 123 S C 0.483 175.142 174.600 0.098 0.000 1.329 123 S CA 0.174 58.511 58.200 0.228 0.000 1.036 123 S CB 1.565 64.896 63.200 0.218 0.000 0.919 123 S HN 0.919 nan 8.310 nan 0.000 0.515 124 G N 0.994 109.713 108.800 -0.136 0.000 2.369 124 G HA2 0.341 3.159 3.960 -1.903 0.000 0.307 124 G HA3 0.341 3.159 3.960 -1.903 0.000 0.307 124 G C -0.627 173.836 174.900 -0.728 0.000 1.327 124 G CA -0.433 44.010 45.100 -1.094 0.000 0.963 124 G HN 1.457 nan 8.290 nan 0.000 0.590 125 T N -1.410 112.602 114.554 -0.902 0.000 2.806 125 T HA 0.738 3.946 4.350 -1.903 0.000 0.290 125 T C -0.743 173.676 174.700 -0.468 0.000 0.966 125 T CA -0.364 61.503 62.100 -0.388 0.000 1.060 125 T CB 1.097 69.805 68.868 -0.267 0.000 0.927 125 T HN 0.658 nan 8.240 nan 0.000 0.485 126 F N 1.196 121.104 119.950 -0.070 0.000 2.556 126 F HA 0.499 3.889 4.527 -1.896 0.000 0.314 126 F C 0.017 175.783 175.800 -0.055 0.000 1.106 126 F CA -1.348 56.645 58.000 -0.011 0.000 0.911 126 F CB 1.949 40.987 39.000 0.063 0.000 1.190 126 F HN 0.374 nan 8.300 nan 0.000 0.448 127 V N 3.413 123.333 119.914 0.009 0.000 2.740 127 V HA 0.044 3.022 4.120 -1.903 0.000 0.303 127 V C -0.615 175.270 176.094 -0.348 0.000 1.054 127 V CA -0.120 62.017 62.300 -0.273 0.000 1.106 127 V CB 0.324 31.912 31.823 -0.391 0.000 0.957 127 V HN 0.629 nan 8.190 nan 0.000 0.486 128 Y N 3.421 123.493 120.300 -0.380 0.000 2.468 128 Y HA 0.866 4.277 4.550 -1.900 0.000 0.342 128 Y C -0.434 175.229 175.900 -0.395 0.000 1.021 128 Y CA -1.360 56.360 58.100 -0.634 0.000 1.079 128 Y CB 1.354 39.127 38.460 -1.144 0.000 1.226 128 Y HN 0.856 nan 8.280 nan 0.000 0.460 129 H N 0.138 119.112 119.070 -0.160 0.000 3.042 129 H HA 0.486 3.901 4.556 -1.902 0.000 0.346 129 H C -1.496 173.970 175.328 0.231 0.000 1.294 129 H CA -1.573 54.519 56.048 0.073 0.000 1.141 129 H CB 0.728 30.489 29.762 -0.001 0.000 1.872 129 H HN 1.114 nan 8.280 nan 0.000 0.541 130 C N 1.737 121.360 119.300 0.538 0.000 2.652 130 C HA 0.748 4.066 4.460 -1.903 0.000 0.412 130 C C 0.781 175.981 174.990 0.349 0.000 1.294 130 C CA 0.671 59.913 59.018 0.374 0.000 2.127 130 C CB -1.082 26.812 27.740 0.257 0.000 2.691 130 C HN 0.951 nan 8.230 nan 0.000 0.615 131 A N 6.700 129.629 122.820 0.182 0.000 3.453 131 A HA 0.509 3.687 4.320 -1.903 0.000 0.262 131 A C -2.865 174.731 177.584 0.020 0.000 1.026 131 A CA -0.683 51.444 52.037 0.150 0.000 0.938 131 A CB 0.135 19.249 19.000 0.190 0.000 1.246 131 A HN 0.731 nan 8.150 nan 0.000 0.546 132 P HA 0.318 nan 4.420 nan 0.000 0.280 132 P C -0.056 177.199 177.300 -0.075 0.000 1.244 132 P CA -0.058 62.951 63.100 -0.152 0.000 0.784 132 P CB 0.759 32.232 31.700 -0.377 0.000 0.913 133 E N 2.232 122.410 120.200 -0.036 0.000 2.529 133 E HA 0.210 3.418 4.350 -1.903 0.000 0.259 133 E C 1.479 178.079 176.600 -0.000 0.000 0.966 133 E CA 1.836 58.234 56.400 -0.005 0.000 0.937 133 E CB -0.723 28.975 29.700 -0.002 0.000 0.923 133 E HN 0.747 nan 8.360 nan 0.000 0.468 134 G N 3.908 112.726 108.800 0.029 0.000 2.234 134 G HA2 -0.300 2.518 3.960 -1.903 0.000 0.260 134 G HA3 -0.300 2.518 3.960 -1.903 0.000 0.260 134 G C 0.605 175.563 174.900 0.097 0.000 0.987 134 G CA 0.704 45.833 45.100 0.048 0.000 0.625 134 G HN 0.638 nan 8.290 nan 0.000 0.532 135 M N -0.375 119.288 119.600 0.106 0.000 2.875 135 M HA 0.589 3.927 4.480 -1.903 0.000 0.403 135 M C 1.168 177.631 176.300 0.271 0.000 1.304 135 M CA -0.352 55.106 55.300 0.263 0.000 0.854 135 M CB 0.468 33.307 32.600 0.397 0.000 1.415 135 M HN -0.073 nan 8.290 nan 0.000 0.505 136 V N 1.883 121.898 119.914 0.169 0.000 2.237 136 V HA -0.105 2.873 4.120 -1.903 0.000 0.245 136 V C -0.352 175.861 176.094 0.199 0.000 1.046 136 V CA 2.193 64.588 62.300 0.158 0.000 1.007 136 V CB -1.769 30.131 31.823 0.128 0.000 0.638 136 V HN 0.365 nan 8.190 nan 0.000 0.445 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 1.354 178.808 177.300 0.258 0.000 1.150 137 P CA 1.574 64.765 63.100 0.151 0.000 0.837 137 P CB -0.175 31.579 31.700 0.091 0.000 0.786 138 W N 0.572 121.960 121.300 0.148 0.000 2.355 138 W HA -0.167 3.350 4.660 -1.905 0.000 0.309 138 W C 2.388 179.004 176.519 0.161 0.000 1.206 138 W CA 1.600 59.044 57.345 0.165 0.000 1.284 138 W CB -1.365 28.260 29.460 0.274 0.000 1.145 138 W HN 0.118 nan 8.180 nan 0.000 0.502 139 H N -1.148 117.921 119.070 -0.002 0.000 2.387 139 H HA -0.141 3.273 4.556 -1.904 0.000 0.299 139 H C 2.167 177.456 175.328 -0.065 0.000 1.090 139 H CA 2.023 57.967 56.048 -0.172 0.000 1.332 139 H CB -0.419 29.315 29.762 -0.046 0.000 1.386 139 H HN 0.033 nan 8.280 nan 0.000 0.516 140 V N 1.155 121.157 119.914 0.147 0.000 2.270 140 V HA -0.210 2.768 4.120 -1.903 0.000 0.245 140 V C 2.876 179.050 176.094 0.133 0.000 1.043 140 V CA 1.667 64.029 62.300 0.104 0.000 1.014 140 V CB -0.590 31.223 31.823 -0.016 0.000 0.645 140 V HN 0.388 nan 8.190 nan 0.000 0.447 141 V N -2.040 117.967 119.914 0.154 0.000 2.759 141 V HA -0.112 2.867 4.120 -1.903 0.000 0.256 141 V C 2.021 178.222 176.094 0.178 0.000 1.080 141 V CA 2.085 64.528 62.300 0.238 0.000 1.101 141 V CB -0.652 31.380 31.823 0.349 0.000 0.698 141 V HN 0.468 nan 8.190 nan 0.000 0.477 142 S N 0.552 116.264 115.700 0.019 0.000 2.561 142 S HA 0.399 3.728 4.470 -1.903 0.000 0.225 142 S C 1.525 176.026 174.600 -0.165 0.000 0.977 142 S CA 0.970 59.095 58.200 -0.124 0.000 0.926 142 S CB 0.342 63.300 63.200 -0.403 0.000 0.769 142 S HN 1.293 nan 8.310 nan 0.000 0.533 143 G N 0.818 109.576 108.800 -0.071 0.000 2.370 143 G HA2 -0.126 2.692 3.960 -1.903 0.000 0.174 143 G HA3 -0.126 2.692 3.960 -1.903 0.000 0.174 143 G C 0.122 175.035 174.900 0.022 0.000 1.002 143 G CA -0.623 44.384 45.100 -0.154 0.000 0.730 143 G HN 0.377 nan 8.290 nan 0.000 0.497 144 M N 2.866 122.494 119.600 0.048 0.000 3.422 144 M HA 0.434 3.772 4.480 -1.903 0.000 0.248 144 M C 0.447 176.993 176.300 0.409 0.000 1.433 144 M CA 0.400 55.743 55.300 0.073 0.000 1.592 144 M CB 0.088 32.591 32.600 -0.161 0.000 1.078 144 M HN 0.471 nan 8.290 nan 0.000 0.578 145 S N -0.420 115.511 115.700 0.386 0.000 2.596 145 S HA 0.994 4.322 4.470 -1.903 0.000 0.270 145 S C -0.546 173.906 174.600 -0.247 0.000 1.155 145 S CA -0.511 57.731 58.200 0.070 0.000 0.827 145 S CB 2.486 65.685 63.200 -0.003 0.000 1.130 145 S HN 0.587 nan 8.310 nan 0.000 0.467 146 G N -0.034 108.184 108.800 -0.970 0.000 2.561 146 G HA2 0.630 3.448 3.960 -1.903 0.000 0.310 146 G HA3 0.630 3.448 3.960 -1.903 0.000 0.310 146 G C -1.633 172.702 174.900 -0.941 0.000 1.292 146 G CA -0.533 43.996 45.100 -0.953 0.000 0.811 146 G HN 0.905 nan 8.290 nan 0.000 0.482 147 T N 0.491 114.822 114.554 -0.373 0.000 2.824 147 T HA 0.532 3.740 4.350 -1.903 0.000 0.282 147 T C -0.921 173.906 174.700 0.212 0.000 0.993 147 T CA -0.281 61.777 62.100 -0.070 0.000 0.967 147 T CB 1.720 70.557 68.868 -0.052 0.000 0.960 147 T HN 0.609 nan 8.240 nan 0.000 0.441 148 L N 4.024 125.428 121.223 0.301 0.000 2.264 148 L HA 0.662 3.861 4.340 -1.903 0.000 0.289 148 L C -0.387 176.609 176.870 0.210 0.000 1.044 148 L CA -0.443 54.559 54.840 0.271 0.000 0.807 148 L CB 0.837 43.127 42.059 0.385 0.000 1.192 148 L HN 0.732 nan 8.230 nan 0.000 0.425 149 M N 5.866 125.526 119.600 0.099 0.000 2.129 149 M HA 0.490 3.829 4.480 -1.903 0.000 0.348 149 M C -1.441 174.908 176.300 0.083 0.000 1.116 149 M CA -0.568 54.782 55.300 0.083 0.000 1.022 149 M CB 1.073 33.670 32.600 -0.004 0.000 1.599 149 M HN 0.427 nan 8.290 nan 0.000 0.449 150 V N 7.179 127.198 119.914 0.174 0.000 2.294 150 V HA 0.335 3.313 4.120 -1.903 0.000 0.272 150 V C -0.093 176.101 176.094 0.166 0.000 1.027 150 V CA -0.644 61.731 62.300 0.126 0.000 0.823 150 V CB 0.706 32.630 31.823 0.168 0.000 1.030 150 V HN 0.819 nan 8.190 nan 0.000 0.457 151 L N 7.186 128.398 121.223 -0.018 0.000 2.371 151 L HA 0.392 3.590 4.340 -1.903 0.000 0.272 151 L C -2.132 174.769 176.870 0.051 0.000 1.124 151 L CA -1.642 53.178 54.840 -0.033 0.000 0.816 151 L CB 1.030 42.954 42.059 -0.226 0.000 1.129 151 L HN 0.371 nan 8.230 nan 0.000 0.448 152 P HA 0.077 nan 4.420 nan 0.000 0.269 152 P C 0.079 177.470 177.300 0.151 0.000 1.209 152 P CA -0.277 62.876 63.100 0.089 0.000 0.776 152 P CB 0.616 32.335 31.700 0.033 0.000 0.876 153 R N 1.792 122.377 120.500 0.142 0.000 2.127 153 R HA -0.185 3.013 4.340 -1.903 0.000 0.238 153 R C 0.985 177.317 176.300 0.053 0.000 1.134 153 R CA 1.661 57.833 56.100 0.119 0.000 0.975 153 R CB -0.320 30.003 30.300 0.038 0.000 0.865 153 R HN 0.438 nan 8.270 nan 0.000 0.447 154 D N -0.453 119.966 120.400 0.032 0.000 2.358 154 D HA 0.163 3.662 4.640 -1.903 0.000 0.224 154 D C -0.088 176.207 176.300 -0.009 0.000 1.123 154 D CA 0.808 54.809 54.000 0.001 0.000 0.833 154 D CB 0.308 41.103 40.800 -0.007 0.000 0.946 154 D HN 0.448 nan 8.370 nan 0.000 0.505 155 G N -0.089 108.714 108.800 0.005 0.000 2.828 155 G HA2 -0.233 2.585 3.960 -1.903 0.000 0.463 155 G HA3 -0.233 2.585 3.960 -1.903 0.000 0.463 155 G C -0.379 174.454 174.900 -0.111 0.000 1.394 155 G CA -0.451 44.620 45.100 -0.049 0.000 0.862 155 G HN 0.257 nan 8.290 nan 0.000 0.540 156 L N 0.434 121.551 121.223 -0.177 0.000 2.439 156 L HA 0.470 3.668 4.340 -1.903 0.000 0.269 156 L C 0.595 177.418 176.870 -0.077 0.000 1.179 156 L CA -0.243 54.459 54.840 -0.231 0.000 0.828 156 L CB 0.608 42.502 42.059 -0.276 0.000 1.106 156 L HN 0.449 nan 8.230 nan 0.000 0.467 157 K N 1.425 121.824 120.400 -0.001 0.000 2.426 157 K HA 0.338 3.516 4.320 -1.903 0.000 0.251 157 K C -0.973 175.584 176.600 -0.072 0.000 0.941 157 K CA -0.851 55.417 56.287 -0.031 0.000 0.808 157 K CB 2.137 34.630 32.500 -0.012 0.000 1.265 157 K HN 0.582 nan 8.250 nan 0.000 0.432 158 D N 0.753 120.974 120.400 -0.298 0.000 2.433 158 D HA 0.198 3.696 4.640 -1.903 0.000 0.255 158 D C -1.734 174.394 176.300 -0.288 0.000 1.226 158 D CA -1.621 52.029 54.000 -0.583 0.000 1.015 158 D CB 0.171 40.367 40.800 -1.007 0.000 1.091 158 D HN 0.050 nan 8.370 nan 0.000 0.527 159 P HA -0.109 nan 4.420 nan 0.000 0.219 159 P C 0.715 177.989 177.300 -0.043 0.000 1.146 159 P CA 1.470 64.525 63.100 -0.075 0.000 0.808 159 P CB 0.146 31.846 31.700 0.001 0.000 0.779 160 Q N -1.924 117.838 119.800 -0.064 0.000 2.360 160 Q HA 0.321 3.519 4.340 -1.903 0.000 0.202 160 Q C 1.361 177.337 176.000 -0.039 0.000 0.915 160 Q CA 0.708 56.491 55.803 -0.033 0.000 0.943 160 Q CB -0.605 28.122 28.738 -0.019 0.000 1.064 160 Q HN 0.198 nan 8.270 nan 0.000 0.511 161 G N 0.201 108.967 108.800 -0.058 0.000 2.159 161 G HA2 -0.300 2.518 3.960 -1.903 0.000 0.256 161 G HA3 -0.300 2.518 3.960 -1.903 0.000 0.256 161 G C -0.047 174.818 174.900 -0.057 0.000 0.977 161 G CA 0.001 45.074 45.100 -0.044 0.000 0.652 161 G HN 0.250 nan 8.290 nan 0.000 0.531 162 K N 0.836 121.185 120.400 -0.085 0.000 2.202 162 K HA 0.406 3.584 4.320 -1.903 0.000 0.264 162 K C -2.412 174.128 176.600 -0.099 0.000 1.010 162 K CA -1.633 54.606 56.287 -0.079 0.000 0.940 162 K CB 0.778 33.235 32.500 -0.071 0.000 0.983 162 K HN 0.043 nan 8.250 nan 0.000 0.475 163 P HA 0.130 nan 4.420 nan 0.000 0.271 163 P C -0.806 176.461 177.300 -0.054 0.000 1.216 163 P CA 0.104 63.172 63.100 -0.053 0.000 0.776 163 P CB 0.553 32.234 31.700 -0.031 0.000 0.881 164 L N 3.446 124.638 121.223 -0.051 0.000 2.341 164 L HA 0.639 3.837 4.340 -1.903 0.000 0.267 164 L C 0.303 177.212 176.870 0.065 0.000 1.009 164 L CA -0.786 54.039 54.840 -0.025 0.000 0.819 164 L CB 1.882 43.877 42.059 -0.106 0.000 1.323 164 L HN 0.605 nan 8.230 nan 0.000 0.425 165 H N 0.303 119.363 119.070 -0.017 0.000 3.017 165 H HA 0.442 3.857 4.556 -1.902 0.000 0.346 165 H C -1.994 173.359 175.328 0.041 0.000 1.286 165 H CA -0.821 55.179 56.048 -0.078 0.000 1.120 165 H CB 1.675 31.347 29.762 -0.149 0.000 1.860 165 H HN 0.503 nan 8.280 nan 0.000 0.542 166 Y N -0.551 119.715 120.300 -0.056 0.000 2.485 166 Y HA 0.428 3.837 4.550 -1.900 0.000 0.345 166 Y C 0.050 175.989 175.900 0.065 0.000 0.998 166 Y CA -1.143 56.904 58.100 -0.087 0.000 1.059 166 Y CB 1.245 39.677 38.460 -0.046 0.000 1.234 166 Y HN 0.461 nan 8.280 nan 0.000 0.461 167 D N 0.821 121.312 120.400 0.151 0.000 2.346 167 D HA 0.054 3.552 4.640 -1.903 0.000 0.206 167 D C 0.072 176.416 176.300 0.074 0.000 1.001 167 D CA 0.699 54.761 54.000 0.103 0.000 0.871 167 D CB 0.489 41.355 40.800 0.109 0.000 0.943 167 D HN 0.558 nan 8.370 nan 0.000 0.518 168 R N 0.360 120.936 120.500 0.127 0.000 2.561 168 R HA 0.537 3.735 4.340 -1.903 0.000 0.266 168 R C -2.078 174.183 176.300 -0.066 0.000 1.091 168 R CA -0.479 55.604 56.100 -0.028 0.000 0.927 168 R CB 1.502 31.736 30.300 -0.110 0.000 1.240 168 R HN -0.138 nan 8.270 nan 0.000 0.449 169 A N 3.618 126.324 122.820 -0.189 0.000 2.355 169 A HA 0.757 3.936 4.320 -1.903 0.000 0.317 169 A C -1.719 175.643 177.584 -0.371 0.000 1.094 169 A CA -0.480 51.406 52.037 -0.251 0.000 0.764 169 A CB 0.830 19.753 19.000 -0.128 0.000 1.230 169 A HN 0.562 nan 8.150 nan 0.000 0.448 170 Y N -0.153 120.122 120.300 -0.043 0.000 2.499 170 Y HA 0.685 4.092 4.550 -1.905 0.000 0.347 170 Y C 0.580 176.437 175.900 -0.070 0.000 0.987 170 Y CA -0.598 57.478 58.100 -0.040 0.000 1.044 170 Y CB 2.595 41.025 38.460 -0.050 0.000 1.245 170 Y HN 0.579 nan 8.280 nan 0.000 0.461 171 T N 3.811 118.444 114.554 0.131 0.000 2.792 171 T HA 0.724 3.932 4.350 -1.903 0.000 0.280 171 T C -1.248 173.431 174.700 -0.036 0.000 0.990 171 T CA -0.385 61.728 62.100 0.022 0.000 0.960 171 T CB -0.037 68.840 68.868 0.015 0.000 0.939 171 T HN 0.401 nan 8.240 nan 0.000 0.439 172 I N 4.269 124.749 120.570 -0.149 0.000 2.418 172 I HA 0.543 3.572 4.170 -1.903 0.000 0.287 172 I C 0.667 176.534 176.117 -0.417 0.000 1.008 172 I CA -0.399 60.709 61.300 -0.320 0.000 1.104 172 I CB 2.034 39.718 38.000 -0.528 0.000 1.264 172 I HN 0.720 nan 8.210 nan 0.000 0.438 173 G N 4.233 112.899 108.800 -0.224 0.000 2.368 173 G HA2 0.552 3.370 3.960 -1.903 0.000 0.320 173 G HA3 0.552 3.370 3.960 -1.903 0.000 0.320 173 G C -0.982 173.774 174.900 -0.241 0.000 1.158 173 G CA -0.376 44.580 45.100 -0.240 0.000 0.912 173 G HN 0.590 nan 8.290 nan 0.000 0.456 174 E N 1.871 121.794 120.200 -0.463 0.000 2.151 174 E HA 0.525 3.733 4.350 -1.903 0.000 0.275 174 E C -1.325 175.025 176.600 -0.417 0.000 0.936 174 E CA -0.704 55.628 56.400 -0.113 0.000 0.777 174 E CB 0.986 30.769 29.700 0.139 0.000 1.108 174 E HN 0.273 nan 8.360 nan 0.000 0.401 175 F N 3.968 123.958 119.950 0.066 0.000 2.445 175 F HA 0.179 3.570 4.527 -1.893 0.000 0.348 175 F C -0.270 175.525 175.800 -0.007 0.000 1.125 175 F CA -1.133 56.880 58.000 0.021 0.000 0.983 175 F CB 1.210 40.209 39.000 -0.002 0.000 1.198 175 F HN 0.352 nan 8.300 nan 0.000 0.436 176 D N 4.990 125.444 120.400 0.090 0.000 2.339 176 D HA 0.242 3.740 4.640 -1.903 0.000 0.256 176 D C -0.400 175.810 176.300 -0.150 0.000 1.214 176 D CA 0.036 54.007 54.000 -0.048 0.000 0.877 176 D CB 1.195 41.990 40.800 -0.008 0.000 1.111 176 D HN 0.385 nan 8.370 nan 0.000 0.478 177 L N 1.740 122.792 121.223 -0.284 0.000 2.334 177 L HA 0.353 3.552 4.340 -1.903 0.000 0.272 177 L C -0.618 175.956 176.870 -0.494 0.000 1.020 177 L CA -1.171 53.545 54.840 -0.207 0.000 0.812 177 L CB 1.130 43.146 42.059 -0.073 0.000 1.264 177 L HN 0.349 nan 8.230 nan 0.000 0.439 178 Y N 2.432 122.802 120.300 0.116 0.000 2.658 178 Y HA 0.360 3.765 4.550 -1.909 0.000 0.362 178 Y C -0.239 175.745 175.900 0.140 0.000 1.017 178 Y CA -0.720 57.454 58.100 0.123 0.000 1.134 178 Y CB 0.480 39.000 38.460 0.100 0.000 1.144 178 Y HN 0.249 nan 8.280 nan 0.000 0.655 179 I N 3.880 124.580 120.570 0.217 0.000 2.352 179 I HA 0.259 3.288 4.170 -1.903 0.000 0.290 179 I C -2.314 174.027 176.117 0.373 0.000 1.036 179 I CA -2.866 58.569 61.300 0.224 0.000 1.336 179 I CB 0.526 38.518 38.000 -0.013 0.000 1.407 179 I HN 0.188 nan 8.210 nan 0.000 0.497 180 P HA 0.275 nan 4.420 nan 0.000 0.272 180 P C -0.668 176.814 177.300 0.303 0.000 1.230 180 P CA -0.395 62.890 63.100 0.308 0.000 0.788 180 P CB 0.845 32.727 31.700 0.303 0.000 0.949 181 K N 0.445 120.935 120.400 0.149 0.000 2.318 181 K HA 0.654 3.832 4.320 -1.903 0.000 0.249 181 K C 0.363 176.967 176.600 0.007 0.000 0.942 181 K CA -0.854 55.441 56.287 0.014 0.000 0.808 181 K CB 1.957 34.385 32.500 -0.120 0.000 1.189 181 K HN 0.532 nan 8.250 nan 0.000 0.428 182 G N 0.947 109.731 108.800 -0.027 0.000 2.535 182 G HA2 0.209 3.027 3.960 -1.903 0.000 0.303 182 G HA3 0.209 3.027 3.960 -1.903 0.000 0.303 182 G C -1.796 173.084 174.900 -0.033 0.000 1.237 182 G CA -1.300 43.786 45.100 -0.023 0.000 0.986 182 G HN 0.307 nan 8.290 nan 0.000 0.494 183 P HA -0.090 nan 4.420 nan 0.000 0.218 183 P C 1.079 178.358 177.300 -0.035 0.000 1.146 183 P CA 1.494 64.579 63.100 -0.025 0.000 0.813 183 P CB 0.140 31.829 31.700 -0.018 0.000 0.778 184 D N -1.980 118.395 120.400 -0.041 0.000 2.349 184 D HA 0.056 3.554 4.640 -1.903 0.000 0.224 184 D C 1.462 177.721 176.300 -0.067 0.000 1.029 184 D CA 0.724 54.696 54.000 -0.046 0.000 0.879 184 D CB -1.019 39.757 40.800 -0.040 0.000 0.906 184 D HN 0.226 nan 8.370 nan 0.000 0.528 185 G N 0.086 108.834 108.800 -0.086 0.000 2.179 185 G HA2 -0.320 2.498 3.960 -1.903 0.000 0.260 185 G HA3 -0.320 2.498 3.960 -1.903 0.000 0.260 185 G C 0.176 174.952 174.900 -0.207 0.000 0.977 185 G CA 0.311 45.331 45.100 -0.133 0.000 0.641 185 G HN 0.481 nan 8.290 nan 0.000 0.533 186 K N -0.272 120.033 120.400 -0.157 0.000 2.144 186 K HA 0.488 3.666 4.320 -1.903 0.000 0.270 186 K C -0.053 176.448 176.600 -0.165 0.000 1.005 186 K CA -0.808 55.383 56.287 -0.161 0.000 0.932 186 K CB 0.740 33.202 32.500 -0.063 0.000 1.021 186 K HN 0.132 nan 8.250 nan 0.000 0.462 187 Y N 1.875 122.179 120.300 0.008 0.000 2.610 187 Y HA -0.031 3.376 4.550 -1.904 0.000 0.332 187 Y C 0.909 176.781 175.900 -0.047 0.000 1.201 187 Y CA 0.371 58.480 58.100 0.015 0.000 1.465 187 Y CB 0.333 38.827 38.460 0.056 0.000 1.283 187 Y HN 0.198 nan 8.280 nan 0.000 0.563 188 K N 2.430 122.884 120.400 0.089 0.000 2.270 188 K HA 0.086 3.264 4.320 -1.903 0.000 0.276 188 K C -0.763 175.655 176.600 -0.303 0.000 1.023 188 K CA -0.502 55.663 56.287 -0.204 0.000 0.955 188 K CB 0.668 32.924 32.500 -0.407 0.000 0.975 188 K HN 0.578 nan 8.250 nan 0.000 0.471 189 D N 2.359 122.538 120.400 -0.368 0.000 2.344 189 D HA 0.185 3.683 4.640 -1.903 0.000 0.239 189 D C -1.355 174.741 176.300 -0.340 0.000 1.064 189 D CA -0.465 53.396 54.000 -0.232 0.000 0.829 189 D CB 0.509 41.251 40.800 -0.097 0.000 1.129 189 D HN 0.242 nan 8.370 nan 0.000 0.506 190 Y N 1.458 121.787 120.300 0.047 0.000 2.360 190 Y HA 0.461 3.869 4.550 -1.903 0.000 0.337 190 Y C 1.336 177.262 175.900 0.043 0.000 1.039 190 Y CA -0.837 57.293 58.100 0.050 0.000 1.109 190 Y CB 2.118 40.620 38.460 0.069 0.000 1.201 190 Y HN 0.493 nan 8.280 nan 0.000 0.458 191 A N 1.797 124.730 122.820 0.188 0.000 1.969 191 A HA 0.012 3.190 4.320 -1.903 0.000 0.218 191 A C 0.979 178.632 177.584 0.115 0.000 1.169 191 A CA 1.760 53.866 52.037 0.115 0.000 0.635 191 A CB -0.533 18.519 19.000 0.086 0.000 0.810 191 A HN 0.717 nan 8.150 nan 0.000 0.445 192 T N -5.199 109.441 114.554 0.144 0.000 2.896 192 T HA 0.481 3.689 4.350 -1.903 0.000 0.297 192 T C 0.597 175.376 174.700 0.131 0.000 1.108 192 T CA -0.171 61.996 62.100 0.113 0.000 1.004 192 T CB 1.043 69.964 68.868 0.088 0.000 1.159 192 T HN 0.156 nan 8.240 nan 0.000 0.499 193 L N 2.029 123.323 121.223 0.119 0.000 2.012 193 L HA 0.098 3.296 4.340 -1.903 0.000 0.210 193 L C 2.809 179.832 176.870 0.256 0.000 1.073 193 L CA 2.780 57.724 54.840 0.173 0.000 0.748 193 L CB -1.431 40.694 42.059 0.111 0.000 0.891 193 L HN 0.967 nan 8.230 nan 0.000 0.431 194 A N -0.879 122.053 122.820 0.186 0.000 1.940 194 A HA -0.263 2.915 4.320 -1.903 0.000 0.219 194 A C 2.153 179.751 177.584 0.024 0.000 1.176 194 A CA 1.986 54.095 52.037 0.119 0.000 0.631 194 A CB -0.714 18.325 19.000 0.064 0.000 0.814 194 A HN 0.660 nan 8.150 nan 0.000 0.446 195 E N 0.131 120.347 120.200 0.026 0.000 2.268 195 E HA -0.115 3.093 4.350 -1.903 0.000 0.195 195 E C 2.132 178.546 176.600 -0.311 0.000 0.995 195 E CA 1.079 57.470 56.400 -0.014 0.000 0.836 195 E CB -0.133 29.646 29.700 0.132 0.000 0.763 195 E HN 0.825 nan 8.360 nan 0.000 0.491 196 S N -0.165 115.232 115.700 -0.506 0.000 2.489 196 S HA -0.144 3.184 4.470 -1.903 0.000 0.228 196 S C 1.820 176.092 174.600 -0.548 0.000 0.995 196 S CA 0.136 57.705 58.200 -1.052 0.000 0.934 196 S CB -0.292 62.570 63.200 -0.562 0.000 0.771 196 S HN 0.374 nan 8.310 nan 0.000 0.522 197 Y N 3.011 122.976 120.300 -0.557 0.000 2.049 197 Y HA 0.027 3.435 4.550 -1.903 0.000 0.277 197 Y C 2.512 178.068 175.900 -0.574 0.000 1.143 197 Y CA 1.559 59.143 58.100 -0.860 0.000 1.115 197 Y CB -1.163 36.679 38.460 -1.030 0.000 0.975 197 Y HN 0.250 nan 8.280 nan 0.000 0.487 198 G N -0.259 108.235 108.800 -0.510 0.000 2.440 198 G HA2 -0.278 2.540 3.960 -1.903 0.000 0.218 198 G HA3 -0.278 2.540 3.960 -1.903 0.000 0.218 198 G C 1.327 176.012 174.900 -0.358 0.000 1.154 198 G CA 1.212 46.029 45.100 -0.472 0.000 0.767 198 G HN 0.439 nan 8.290 nan 0.000 0.552 199 D N 0.111 120.369 120.400 -0.237 0.000 2.144 199 D HA -0.055 3.443 4.640 -1.903 0.000 0.199 199 D C 2.754 178.989 176.300 -0.109 0.000 0.984 199 D CA 1.367 55.309 54.000 -0.096 0.000 0.834 199 D CB -0.513 40.327 40.800 0.068 0.000 0.955 199 D HN 0.227 nan 8.370 nan 0.000 0.465 200 T N 0.443 114.876 114.554 -0.202 0.000 2.777 200 T HA -0.083 3.125 4.350 -1.903 0.000 0.266 200 T C 2.261 176.851 174.700 -0.184 0.000 1.040 200 T CA 0.663 62.693 62.100 -0.116 0.000 1.141 200 T CB -0.310 68.511 68.868 -0.078 0.000 0.868 200 T HN -0.030 nan 8.240 nan 0.000 0.444 201 V N 1.754 121.427 119.914 -0.402 0.000 2.332 201 V HA -0.196 2.783 4.120 -1.903 0.000 0.248 201 V C 2.800 178.761 176.094 -0.222 0.000 1.055 201 V CA 1.514 63.590 62.300 -0.372 0.000 1.038 201 V CB -0.615 30.866 31.823 -0.570 0.000 0.651 201 V HN 0.402 nan 8.190 nan 0.000 0.450 202 Q N -0.300 119.391 119.800 -0.182 0.000 2.096 202 Q HA -0.145 3.053 4.340 -1.903 0.000 0.204 202 Q C 2.376 178.350 176.000 -0.044 0.000 0.982 202 Q CA 1.724 57.468 55.803 -0.098 0.000 0.850 202 Q CB -0.791 27.904 28.738 -0.071 0.000 0.901 202 Q HN 0.587 nan 8.270 nan 0.000 0.422 203 V N 0.934 120.848 119.914 -0.001 0.000 2.307 203 V HA -0.272 2.707 4.120 -1.903 0.000 0.245 203 V C 2.412 178.535 176.094 0.049 0.000 1.045 203 V CA 1.731 64.086 62.300 0.092 0.000 1.024 203 V CB -0.659 31.287 31.823 0.204 0.000 0.651 203 V HN 0.304 nan 8.190 nan 0.000 0.449 204 M N -0.307 119.217 119.600 -0.127 0.000 2.089 204 M HA -0.267 3.071 4.480 -1.903 0.000 0.257 204 M C 2.374 178.505 176.300 -0.281 0.000 1.071 204 M CA 2.067 57.074 55.300 -0.488 0.000 1.096 204 M CB -0.582 31.742 32.600 -0.460 0.000 1.330 204 M HN 0.202 nan 8.290 nan 0.000 0.403 205 R N -0.281 120.127 120.500 -0.153 0.000 2.241 205 R HA -0.090 3.108 4.340 -1.903 0.000 0.224 205 R C 2.199 178.474 176.300 -0.042 0.000 1.101 205 R CA 1.680 57.725 56.100 -0.093 0.000 0.995 205 R CB -0.748 29.507 30.300 -0.076 0.000 0.870 205 R HN 0.572 nan 8.270 nan 0.000 0.463 206 T N -1.457 113.091 114.554 -0.010 0.000 3.035 206 T HA 0.028 3.236 4.350 -1.903 0.000 0.268 206 T C 1.198 175.934 174.700 0.060 0.000 1.109 206 T CA 0.495 62.614 62.100 0.033 0.000 1.119 206 T CB -0.177 68.730 68.868 0.064 0.000 0.900 206 T HN 0.315 nan 8.240 nan 0.000 0.503 207 L N -0.104 121.157 121.223 0.063 0.000 4.625 207 L HA -0.145 3.053 4.340 -1.903 0.000 0.428 207 L C -0.315 176.699 176.870 0.239 0.000 1.129 207 L CA 0.690 55.604 54.840 0.124 0.000 0.978 207 L CB -2.890 39.210 42.059 0.069 0.000 2.043 207 L HN 0.352 nan 8.230 nan 0.000 0.847 208 T N 0.542 115.255 114.554 0.266 0.000 2.770 208 T HA 0.500 3.708 4.350 -1.903 0.000 0.297 208 T C -2.200 172.612 174.700 0.187 0.000 0.997 208 T CA -1.140 61.073 62.100 0.190 0.000 0.949 208 T CB 1.615 70.548 68.868 0.109 0.000 0.941 208 T HN -0.119 nan 8.240 nan 0.000 0.457 209 P HA 0.162 nan 4.420 nan 0.000 0.271 209 P C 0.786 177.986 177.300 -0.167 0.000 1.218 209 P CA -0.385 62.475 63.100 -0.401 0.000 0.780 209 P CB 0.682 32.142 31.700 -0.399 0.000 0.901 210 S N 0.766 116.384 115.700 -0.137 0.000 2.425 210 S HA -0.002 3.326 4.470 -1.903 0.000 0.225 210 S C 0.490 174.895 174.600 -0.326 0.000 1.024 210 S CA 0.695 58.855 58.200 -0.066 0.000 0.951 210 S CB -0.520 62.768 63.200 0.147 0.000 0.796 210 S HN 0.499 nan 8.310 nan 0.000 0.498 211 H N -0.405 118.564 119.070 -0.167 0.000 2.930 211 H HA 0.562 3.976 4.556 -1.904 0.000 0.371 211 H C -1.413 173.821 175.328 -0.157 0.000 1.169 211 H CA -0.880 55.078 56.048 -0.150 0.000 1.157 211 H CB 1.781 31.442 29.762 -0.168 0.000 1.789 211 H HN 0.146 nan 8.280 nan 0.000 0.547 212 I N 2.863 123.425 120.570 -0.013 0.000 2.468 212 I HA 0.243 3.271 4.170 -1.903 0.000 0.284 212 I C -0.259 175.835 176.117 -0.039 0.000 1.038 212 I CA -0.981 60.303 61.300 -0.027 0.000 1.083 212 I CB 1.910 39.875 38.000 -0.058 0.000 1.223 212 I HN 0.218 nan 8.210 nan 0.000 0.443 213 V N 2.055 121.999 119.914 0.050 0.000 2.823 213 V HA 0.611 3.589 4.120 -1.903 0.000 0.312 213 V C -0.752 175.497 176.094 0.259 0.000 1.072 213 V CA -0.721 61.601 62.300 0.036 0.000 0.937 213 V CB 2.140 33.978 31.823 0.025 0.000 1.013 213 V HN 0.334 nan 8.190 nan 0.000 0.430 214 F N 2.931 122.900 119.950 0.031 0.000 2.410 214 F HA 0.515 3.896 4.527 -1.910 0.000 0.348 214 F C 1.166 177.008 175.800 0.070 0.000 1.106 214 F CA -0.609 57.418 58.000 0.046 0.000 1.163 214 F CB 0.146 39.143 39.000 -0.006 0.000 1.129 214 F HN 0.843 nan 8.300 nan 0.000 0.516 215 N N 1.526 120.426 118.700 0.334 0.000 2.721 215 N HA -0.187 3.411 4.740 -1.903 0.000 0.249 215 N C 0.962 176.486 175.510 0.023 0.000 1.072 215 N CA 1.337 54.486 53.050 0.164 0.000 0.710 215 N CB -1.274 37.278 38.487 0.110 0.000 0.993 215 N HN 1.075 nan 8.380 nan 0.000 0.547 216 G N -1.828 106.948 108.800 -0.041 0.000 2.194 216 G HA2 -0.323 2.495 3.960 -1.903 0.000 0.236 216 G HA3 -0.323 2.495 3.960 -1.903 0.000 0.236 216 G C 0.008 174.838 174.900 -0.116 0.000 0.987 216 G CA 0.584 45.576 45.100 -0.179 0.000 0.635 216 G HN 0.692 nan 8.290 nan 0.000 0.520 217 K N -0.188 120.180 120.400 -0.054 0.000 2.578 217 K HA 0.506 3.684 4.320 -1.903 0.000 0.269 217 K C 0.026 176.593 176.600 -0.054 0.000 0.941 217 K CA -0.721 55.524 56.287 -0.069 0.000 0.847 217 K CB 2.007 34.468 32.500 -0.064 0.000 1.397 217 K HN 0.204 nan 8.250 nan 0.000 0.422 218 V N 2.775 122.651 119.914 -0.064 0.000 2.644 218 V HA 0.096 3.074 4.120 -1.903 0.000 0.305 218 V C 1.430 177.479 176.094 -0.074 0.000 1.053 218 V CA 1.928 64.184 62.300 -0.073 0.000 1.186 218 V CB 0.481 32.281 31.823 -0.038 0.000 0.895 218 V HN 1.104 nan 8.190 nan 0.000 0.490 219 G N 3.888 112.621 108.800 -0.111 0.000 2.168 219 G HA2 -0.262 2.557 3.960 -1.903 0.000 0.263 219 G HA3 -0.262 2.557 3.960 -1.903 0.000 0.263 219 G C 1.046 175.908 174.900 -0.062 0.000 0.977 219 G CA 0.616 45.654 45.100 -0.103 0.000 0.659 219 G HN 1.456 nan 8.290 nan 0.000 0.533 220 A N -0.381 122.419 122.820 -0.033 0.000 1.927 220 A HA 0.115 3.293 4.320 -1.903 0.000 0.220 220 A C 1.874 179.464 177.584 0.009 0.000 1.185 220 A CA 1.764 53.801 52.037 0.000 0.000 0.639 220 A CB -0.209 18.809 19.000 0.030 0.000 0.820 220 A HN 1.027 nan 8.150 nan 0.000 0.451 221 L N 0.808 122.039 121.223 0.014 0.000 3.073 221 L HA 0.218 3.416 4.340 -1.903 0.000 0.242 221 L C 0.352 177.203 176.870 -0.031 0.000 1.317 221 L CA -0.033 54.816 54.840 0.014 0.000 1.081 221 L CB -0.296 41.810 42.059 0.078 0.000 1.456 221 L HN 0.492 nan 8.230 nan 0.000 0.525 222 T N -4.457 110.073 114.554 -0.041 0.000 2.887 222 T HA 0.787 3.995 4.350 -1.903 0.000 0.292 222 T C 0.711 175.458 174.700 0.078 0.000 1.087 222 T CA 0.044 62.142 62.100 -0.004 0.000 1.009 222 T CB 2.509 71.291 68.868 -0.142 0.000 1.203 222 T HN 0.307 nan 8.240 nan 0.000 0.518 223 G N 1.304 110.196 108.800 0.153 0.000 2.622 223 G HA2 -0.137 2.681 3.960 -1.903 0.000 0.307 223 G HA3 -0.137 2.681 3.960 -1.903 0.000 0.307 223 G C 1.353 176.294 174.900 0.068 0.000 1.226 223 G CA 1.341 46.499 45.100 0.098 0.000 0.997 223 G HN 1.903 nan 8.290 nan 0.000 0.551 224 A N -0.298 122.551 122.820 0.047 0.000 2.024 224 A HA -0.037 3.141 4.320 -1.903 0.000 0.220 224 A C 1.923 179.529 177.584 0.036 0.000 1.164 224 A CA 2.306 54.366 52.037 0.039 0.000 0.643 224 A CB -0.361 18.658 19.000 0.031 0.000 0.806 224 A HN 0.661 nan 8.150 nan 0.000 0.451 225 N N -0.103 118.618 118.700 0.034 0.000 2.230 225 N HA 0.250 3.848 4.740 -1.903 0.000 0.202 225 N C 0.475 175.991 175.510 0.011 0.000 1.119 225 N CA 0.619 53.682 53.050 0.022 0.000 0.851 225 N CB 0.070 38.567 38.487 0.016 0.000 0.990 225 N HN 0.448 nan 8.380 nan 0.000 0.497 226 A N 1.240 124.081 122.820 0.035 0.000 2.555 226 A HA 0.156 3.334 4.320 -1.903 0.000 0.233 226 A C 0.770 178.326 177.584 -0.047 0.000 1.060 226 A CA -0.014 52.046 52.037 0.038 0.000 0.759 226 A CB 0.158 19.222 19.000 0.106 0.000 0.995 226 A HN 0.241 nan 8.150 nan 0.000 0.506 227 L N 1.160 122.295 121.223 -0.145 0.000 2.473 227 L HA 0.405 3.603 4.340 -1.903 0.000 0.268 227 L C 0.991 177.775 176.870 -0.144 0.000 1.215 227 L CA 0.073 54.681 54.840 -0.388 0.000 0.823 227 L CB 0.406 42.029 42.059 -0.727 0.000 1.099 227 L HN 0.925 nan 8.230 nan 0.000 0.483 228 T N -1.164 113.381 114.554 -0.016 0.000 2.906 228 T HA 0.871 4.079 4.350 -1.903 0.000 0.295 228 T C -0.645 174.137 174.700 0.136 0.000 1.061 228 T CA -0.614 61.524 62.100 0.064 0.000 1.000 228 T CB 2.377 71.295 68.868 0.083 0.000 1.103 228 T HN 0.889 nan 8.240 nan 0.000 0.486 229 A N 1.491 124.295 122.820 -0.027 0.000 2.536 229 A HA 0.865 4.043 4.320 -1.903 0.000 0.293 229 A C -1.525 176.003 177.584 -0.092 0.000 1.119 229 A CA -1.237 50.779 52.037 -0.034 0.000 0.654 229 A CB 1.379 20.339 19.000 -0.066 0.000 1.291 229 A HN 1.213 nan 8.150 nan 0.000 0.439 230 K N 0.154 120.544 120.400 -0.016 0.000 2.385 230 K HA 0.742 3.921 4.320 -1.903 0.000 0.248 230 K C -0.803 175.835 176.600 0.064 0.000 0.955 230 K CA -0.811 55.480 56.287 0.007 0.000 0.816 230 K CB 1.808 34.330 32.500 0.037 0.000 1.250 230 K HN 0.401 nan 8.250 nan 0.000 0.434 231 V N 1.868 121.830 119.914 0.081 0.000 2.681 231 V HA 0.018 2.997 4.120 -1.903 0.000 0.306 231 V C 1.511 177.660 176.094 0.092 0.000 1.077 231 V CA 2.078 64.451 62.300 0.121 0.000 1.224 231 V CB -0.046 31.837 31.823 0.100 0.000 0.879 231 V HN 1.164 nan 8.190 nan 0.000 0.494 232 G N 3.276 112.124 108.800 0.081 0.000 2.199 232 G HA2 -0.256 2.562 3.960 -1.903 0.000 0.254 232 G HA3 -0.256 2.562 3.960 -1.903 0.000 0.254 232 G C 0.192 175.127 174.900 0.058 0.000 0.982 232 G CA 0.367 45.496 45.100 0.047 0.000 0.632 232 G HN 0.791 nan 8.290 nan 0.000 0.529 233 E N 0.972 121.231 120.200 0.099 0.000 2.266 233 E HA 0.552 3.760 4.350 -1.903 0.000 0.277 233 E C -0.368 176.286 176.600 0.091 0.000 1.018 233 E CA -0.215 56.250 56.400 0.109 0.000 0.840 233 E CB 0.649 30.431 29.700 0.136 0.000 1.082 233 E HN 0.110 nan 8.360 nan 0.000 0.395 234 T N 3.394 117.968 114.554 0.034 0.000 2.749 234 T HA 0.330 3.538 4.350 -1.903 0.000 0.287 234 T C -0.399 174.337 174.700 0.061 0.000 0.970 234 T CA -0.729 61.349 62.100 -0.037 0.000 0.980 234 T CB 0.832 69.589 68.868 -0.185 0.000 0.924 234 T HN 0.362 nan 8.240 nan 0.000 0.456 235 V N 2.360 122.320 119.914 0.077 0.000 2.547 235 V HA 0.778 3.756 4.120 -1.903 0.000 0.299 235 V C -0.451 175.675 176.094 0.054 0.000 1.040 235 V CA -1.251 61.117 62.300 0.114 0.000 0.913 235 V CB 1.421 33.398 31.823 0.257 0.000 0.992 235 V HN 0.689 nan 8.190 nan 0.000 0.449 236 L N 5.258 126.450 121.223 -0.051 0.000 2.272 236 L HA 0.611 3.810 4.340 -1.903 0.000 0.289 236 L C -0.653 176.168 176.870 -0.082 0.000 1.032 236 L CA -0.139 54.596 54.840 -0.175 0.000 0.810 236 L CB 0.931 42.571 42.059 -0.698 0.000 1.205 236 L HN 0.735 nan 8.230 nan 0.000 0.422 237 L N 7.061 128.283 121.223 -0.002 0.000 2.277 237 L HA 0.470 3.669 4.340 -1.903 0.000 0.284 237 L C -0.412 176.510 176.870 0.086 0.000 1.028 237 L CA -0.344 54.505 54.840 0.016 0.000 0.835 237 L CB 1.015 43.035 42.059 -0.064 0.000 1.215 237 L HN 0.559 nan 8.230 nan 0.000 0.425 238 I N 2.514 123.108 120.570 0.041 0.000 2.371 238 I HA 0.190 3.218 4.170 -1.903 0.000 0.290 238 I C -0.223 175.942 176.117 0.080 0.000 1.028 238 I CA -0.188 61.146 61.300 0.056 0.000 1.345 238 I CB 0.795 38.787 38.000 -0.013 0.000 1.407 238 I HN 0.552 nan 8.210 nan 0.000 0.501 239 H N 4.679 123.777 119.070 0.047 0.000 2.727 239 H HA 0.428 3.849 4.556 -1.891 0.000 0.330 239 H C -0.666 174.622 175.328 -0.066 0.000 0.986 239 H CA -0.490 55.562 56.048 0.006 0.000 1.251 239 H CB 1.140 30.969 29.762 0.111 0.000 1.493 239 H HN 0.646 nan 8.280 nan 0.000 0.515 240 S N 4.563 120.206 115.700 -0.096 0.000 2.501 240 S HA 0.417 3.745 4.470 -1.903 0.000 0.301 240 S C -0.647 173.853 174.600 -0.166 0.000 1.096 240 S CA -1.000 57.129 58.200 -0.120 0.000 1.063 240 S CB 2.222 65.299 63.200 -0.204 0.000 1.042 240 S HN 0.633 nan 8.310 nan 0.000 0.494 241 Q N 1.019 120.730 119.800 -0.147 0.000 2.444 241 Q HA 0.491 3.689 4.340 -1.903 0.000 0.251 241 Q C 0.028 175.920 176.000 -0.181 0.000 0.939 241 Q CA -0.434 55.251 55.803 -0.197 0.000 0.740 241 Q CB 1.597 30.266 28.738 -0.115 0.000 1.308 241 Q HN 0.955 nan 8.270 nan 0.000 0.461 242 A N 3.168 125.849 122.820 -0.232 0.000 2.169 242 A HA -0.015 3.163 4.320 -1.903 0.000 0.212 242 A C 1.190 178.694 177.584 -0.135 0.000 1.153 242 A CA 1.375 53.305 52.037 -0.179 0.000 0.756 242 A CB 0.166 19.041 19.000 -0.209 0.000 0.813 242 A HN 0.623 nan 8.150 nan 0.000 0.471 243 N N -1.758 116.883 118.700 -0.098 0.000 2.218 243 N HA 0.144 3.742 4.740 -1.903 0.000 0.224 243 N C 0.170 175.678 175.510 -0.003 0.000 1.248 243 N CA 0.025 53.053 53.050 -0.036 0.000 0.875 243 N CB 0.554 39.053 38.487 0.019 0.000 1.165 243 N HN 0.324 nan 8.380 nan 0.000 0.485 244 R N 0.189 120.675 120.500 -0.022 0.000 2.668 244 R HA 0.257 3.455 4.340 -1.903 0.000 0.272 244 R C -1.510 174.751 176.300 -0.065 0.000 1.019 244 R CA -0.637 55.461 56.100 -0.003 0.000 0.894 244 R CB 0.977 31.306 30.300 0.048 0.000 1.228 244 R HN 0.030 nan 8.270 nan 0.000 0.460 245 D N 1.231 121.590 120.400 -0.068 0.000 2.423 245 D HA 0.128 3.626 4.640 -1.903 0.000 0.238 245 D C -0.107 176.089 176.300 -0.174 0.000 1.142 245 D CA 0.695 54.566 54.000 -0.216 0.000 0.884 245 D CB 1.570 42.324 40.800 -0.076 0.000 1.199 245 D HN 0.429 nan 8.370 nan 0.000 0.438 246 T N -0.443 113.917 114.554 -0.323 0.000 2.841 246 T HA 0.566 3.775 4.350 -1.903 0.000 0.296 246 T C -1.475 173.083 174.700 -0.236 0.000 1.166 246 T CA -1.000 60.984 62.100 -0.194 0.000 1.007 246 T CB 1.161 69.945 68.868 -0.140 0.000 1.253 246 T HN 0.521 nan 8.240 nan 0.000 0.511 247 R N 1.777 122.178 120.500 -0.164 0.000 2.629 247 R HA 0.410 3.608 4.340 -1.903 0.000 0.275 247 R C -3.207 172.869 176.300 -0.372 0.000 1.719 247 R CA -1.782 54.241 56.100 -0.129 0.000 1.472 247 R CB 0.758 31.106 30.300 0.081 0.000 1.237 247 R HN 0.313 nan 8.270 nan 0.000 0.589 248 P HA 0.047 nan 4.420 nan 0.000 0.269 248 P C -1.051 175.557 177.300 -1.154 0.000 1.209 248 P CA 0.132 62.611 63.100 -1.034 0.000 0.776 248 P CB 0.476 31.444 31.700 -1.220 0.000 0.876 249 H N 1.365 119.923 119.070 -0.852 0.000 3.029 249 H HA 0.575 3.988 4.556 -1.906 0.000 0.358 249 H C -1.963 173.279 175.328 -0.143 0.000 1.129 249 H CA -0.853 54.909 56.048 -0.477 0.000 1.230 249 H CB 0.807 30.503 29.762 -0.110 0.000 1.827 249 H HN 0.181 nan 8.280 nan 0.000 0.530 250 L N 6.280 127.202 121.223 -0.501 0.000 2.276 250 L HA 0.455 3.653 4.340 -1.903 0.000 0.286 250 L C -1.005 175.620 176.870 -0.409 0.000 1.024 250 L CA -0.343 54.403 54.840 -0.157 0.000 0.826 250 L CB 0.452 42.507 42.059 -0.006 0.000 1.211 250 L HN 0.653 nan 8.230 nan 0.000 0.422 251 I N 6.256 126.809 120.570 -0.028 0.000 2.517 251 I HA 0.245 3.273 4.170 -1.903 0.000 0.285 251 I C 1.415 177.599 176.117 0.112 0.000 1.106 251 I CA 0.700 62.078 61.300 0.129 0.000 1.402 251 I CB 0.354 38.510 38.000 0.260 0.000 1.399 251 I HN 0.931 nan 8.210 nan 0.000 0.535 252 G N 4.232 113.063 108.800 0.051 0.000 2.179 252 G HA2 -0.177 2.641 3.960 -1.903 0.000 0.260 252 G HA3 -0.177 2.641 3.960 -1.903 0.000 0.260 252 G C 0.311 175.301 174.900 0.150 0.000 0.977 252 G CA -0.035 45.092 45.100 0.044 0.000 0.641 252 G HN 1.012 nan 8.290 nan 0.000 0.533 253 G N -1.637 107.134 108.800 -0.048 0.000 3.243 253 G HA2 0.791 3.610 3.960 -1.903 0.000 0.248 253 G HA3 0.791 3.610 3.960 -1.903 0.000 0.248 253 G C -0.962 173.492 174.900 -0.745 0.000 1.267 253 G CA -0.224 44.677 45.100 -0.333 0.000 0.906 253 G HN 0.623 nan 8.290 nan 0.000 0.592 254 H N -2.538 116.144 119.070 -0.647 0.000 2.960 254 H HA 0.540 3.953 4.556 -1.905 0.000 0.323 254 H C 0.037 175.252 175.328 -0.188 0.000 1.326 254 H CA -0.114 55.815 56.048 -0.198 0.000 1.124 254 H CB 1.671 31.413 29.762 -0.033 0.000 1.853 254 H HN 0.796 nan 8.280 nan 0.000 0.536 255 G N 0.349 109.179 108.800 0.049 0.000 2.457 255 G HA2 0.117 2.935 3.960 -1.903 0.000 0.316 255 G HA3 0.117 2.935 3.960 -1.903 0.000 0.316 255 G C -0.150 174.614 174.900 -0.227 0.000 1.030 255 G CA -0.312 44.562 45.100 -0.377 0.000 1.073 255 G HN 0.572 nan 8.290 nan 0.000 0.430 256 D N 2.091 122.415 120.400 -0.127 0.000 2.097 256 D HA -0.045 3.453 4.640 -1.903 0.000 0.195 256 D C 0.006 175.850 176.300 -0.760 0.000 0.989 256 D CA 1.207 54.991 54.000 -0.361 0.000 0.827 256 D CB 0.211 40.854 40.800 -0.261 0.000 0.966 256 D HN 0.580 nan 8.370 nan 0.000 0.456 257 W N -0.373 120.786 121.300 -0.236 0.000 2.900 257 W HA 0.509 4.025 4.660 -1.907 0.000 0.336 257 W C -1.201 175.014 176.519 -0.506 0.000 1.064 257 W CA -0.757 56.347 57.345 -0.402 0.000 1.237 257 W CB 1.693 30.910 29.460 -0.406 0.000 1.391 257 W HN -0.463 nan 8.180 nan 0.000 0.468 258 V N 2.780 122.462 119.914 -0.386 0.000 2.638 258 V HA 0.387 3.365 4.120 -1.903 0.000 0.306 258 V C -0.892 175.007 176.094 -0.325 0.000 1.052 258 V CA -0.956 61.115 62.300 -0.383 0.000 0.885 258 V CB 1.896 33.369 31.823 -0.584 0.000 0.999 258 V HN 0.560 nan 8.190 nan 0.000 0.424 259 W N 4.233 125.525 121.300 -0.014 0.000 2.296 259 W HA 0.298 3.813 4.660 -1.909 0.000 0.333 259 W C 1.236 177.745 176.519 -0.017 0.000 0.931 259 W CA -0.369 56.988 57.345 0.020 0.000 1.538 259 W CB 1.000 30.503 29.460 0.073 0.000 1.417 259 W HN 0.973 nan 8.180 nan 0.000 0.380 260 E N -0.239 120.055 120.200 0.156 0.000 2.150 260 E HA -0.184 3.024 4.350 -1.903 0.000 0.193 260 E C 1.638 178.319 176.600 0.134 0.000 0.985 260 E CA 1.878 58.390 56.400 0.187 0.000 0.814 260 E CB -0.189 29.665 29.700 0.258 0.000 0.752 260 E HN 0.184 nan 8.360 nan 0.000 0.466 261 T N -3.089 111.529 114.554 0.106 0.000 3.088 261 T HA 0.262 3.470 4.350 -1.903 0.000 0.259 261 T C 1.587 176.245 174.700 -0.069 0.000 1.122 261 T CA 0.306 62.426 62.100 0.033 0.000 1.095 261 T CB 0.195 69.089 68.868 0.043 0.000 0.930 261 T HN 0.481 nan 8.240 nan 0.000 0.508 262 G N 1.526 110.297 108.800 -0.048 0.000 2.137 262 G HA2 -0.190 2.628 3.960 -1.903 0.000 0.237 262 G HA3 -0.190 2.628 3.960 -1.903 0.000 0.237 262 G C -0.207 174.314 174.900 -0.632 0.000 1.002 262 G CA -0.186 44.748 45.100 -0.277 0.000 0.702 262 G HN 0.546 nan 8.290 nan 0.000 0.515 263 K N 0.090 120.256 120.400 -0.390 0.000 2.425 263 K HA 0.528 3.707 4.320 -1.903 0.000 0.259 263 K C 0.442 176.900 176.600 -0.237 0.000 0.978 263 K CA -1.190 54.830 56.287 -0.446 0.000 0.883 263 K CB 0.763 33.129 32.500 -0.224 0.000 1.110 263 K HN -0.016 nan 8.250 nan 0.000 0.436 264 F N 0.879 120.653 119.950 -0.293 0.000 2.451 264 F HA -0.058 3.329 4.527 -1.900 0.000 0.299 264 F C 1.960 177.729 175.800 -0.051 0.000 1.101 264 F CA 0.448 58.188 58.000 -0.433 0.000 1.436 264 F CB -0.635 38.055 39.000 -0.515 0.000 1.074 264 F HN 0.619 nan 8.300 nan 0.000 0.553 265 A N -0.712 122.208 122.820 0.165 0.000 2.168 265 A HA -0.030 3.148 4.320 -1.903 0.000 0.215 265 A C 1.058 178.750 177.584 0.181 0.000 1.152 265 A CA 0.291 52.421 52.037 0.155 0.000 0.716 265 A CB -0.633 18.431 19.000 0.107 0.000 0.794 265 A HN 0.174 nan 8.150 nan 0.000 0.465 266 N N 1.175 120.022 118.700 0.245 0.000 2.509 266 N HA 0.322 3.920 4.740 -1.903 0.000 0.287 266 N C -2.995 172.706 175.510 0.318 0.000 1.121 266 N CA -1.425 51.768 53.050 0.239 0.000 0.977 266 N CB 0.667 39.280 38.487 0.210 0.000 1.167 266 N HN 0.093 nan 8.380 nan 0.000 0.476 267 P HA 0.157 nan 4.420 nan 0.000 0.268 267 P C -2.472 174.772 177.300 -0.093 0.000 1.205 267 P CA -0.789 62.352 63.100 0.068 0.000 0.771 267 P CB -0.091 31.627 31.700 0.029 0.000 0.858 268 P HA 0.194 nan 4.420 nan 0.000 0.276 268 P C -0.390 176.779 177.300 -0.219 0.000 1.252 268 P CA -0.200 62.447 63.100 -0.755 0.000 0.802 268 P CB 0.954 31.778 31.700 -1.460 0.000 1.035 269 Q N 0.479 120.161 119.800 -0.197 0.000 2.214 269 Q HA 0.357 3.555 4.340 -1.903 0.000 0.251 269 Q C 0.332 176.242 176.000 -0.151 0.000 0.936 269 Q CA -0.630 55.117 55.803 -0.092 0.000 0.894 269 Q CB 1.571 30.262 28.738 -0.079 0.000 1.252 269 Q HN 0.460 nan 8.270 nan 0.000 0.448 270 R N 0.388 120.751 120.500 -0.228 0.000 2.787 270 R HA 0.413 3.611 4.340 -1.903 0.000 0.271 270 R C -0.739 175.354 176.300 -0.345 0.000 0.993 270 R CA -0.628 55.163 56.100 -0.515 0.000 0.993 270 R CB 1.043 30.786 30.300 -0.929 0.000 1.155 270 R HN 0.528 nan 8.270 nan 0.000 0.486 271 D N 0.079 120.254 120.400 -0.375 0.000 3.041 271 D HA -0.139 3.359 4.640 -1.903 0.000 0.220 271 D C -0.311 175.964 176.300 -0.043 0.000 1.157 271 D CA 0.884 54.739 54.000 -0.243 0.000 0.876 271 D CB -1.044 39.608 40.800 -0.247 0.000 1.107 271 D HN 0.479 nan 8.370 nan 0.000 0.422 272 L N 1.160 122.378 121.223 -0.009 0.000 2.490 272 L HA 0.031 3.229 4.340 -1.903 0.000 0.274 272 L C 2.240 179.317 176.870 0.346 0.000 1.201 272 L CA 0.359 55.294 54.840 0.159 0.000 0.869 272 L CB 0.416 42.580 42.059 0.175 0.000 1.123 272 L HN 0.132 nan 8.230 nan 0.000 0.484 273 E N 0.877 121.272 120.200 0.325 0.000 2.060 273 E HA 0.004 3.213 4.350 -1.903 0.000 0.189 273 E C -0.171 176.663 176.600 0.390 0.000 0.974 273 E CA 0.559 57.147 56.400 0.312 0.000 0.808 273 E CB 0.258 30.084 29.700 0.210 0.000 0.768 273 E HN 0.613 nan 8.360 nan 0.000 0.453 274 T N 0.762 115.508 114.554 0.320 0.000 2.952 274 T HA 0.416 3.624 4.350 -1.903 0.000 0.305 274 T C -1.453 173.433 174.700 0.310 0.000 1.064 274 T CA -0.888 61.301 62.100 0.148 0.000 1.008 274 T CB 1.019 69.872 68.868 -0.026 0.000 1.078 274 T HN 0.385 nan 8.240 nan 0.000 0.459 275 W N 1.651 123.006 121.300 0.093 0.000 3.075 275 W HA 0.885 4.395 4.660 -1.917 0.000 0.334 275 W C -1.378 175.247 176.519 0.176 0.000 1.288 275 W CA -1.396 56.014 57.345 0.108 0.000 1.095 275 W CB 0.650 30.161 29.460 0.086 0.000 1.564 275 W HN 0.477 nan 8.180 nan 0.000 0.629 276 F N 2.518 122.590 119.950 0.204 0.000 2.536 276 F HA 0.493 5.026 4.527 0.010 0.000 0.322 276 F C -1.066 174.781 175.800 0.079 0.000 1.144 276 F CA -1.947 56.089 58.000 0.060 0.000 0.924 276 F CB 0.851 39.882 39.000 0.052 0.000 1.181 276 F HN 0.112 nan 8.300 nan 0.000 0.438 277 I N 6.189 126.483 120.570 -0.459 0.000 2.312 277 I HA 0.343 3.371 4.170 -1.903 0.000 0.290 277 I C 0.207 175.918 176.117 -0.677 0.000 1.008 277 I CA -0.613 60.459 61.300 -0.380 0.000 1.226 277 I CB 1.124 38.983 38.000 -0.235 0.000 1.371 277 I HN 0.525 nan 8.210 nan 0.000 0.468 278 R N 3.450 123.670 120.500 -0.468 0.000 2.537 278 R HA 0.298 3.496 4.340 -1.903 0.000 0.280 278 R C 0.843 177.022 176.300 -0.202 0.000 1.058 278 R CA -0.147 55.748 56.100 -0.343 0.000 1.057 278 R CB 0.349 30.600 30.300 -0.082 0.000 0.973 278 R HN 0.823 nan 8.270 nan 0.000 0.438 279 G N 0.859 109.565 108.800 -0.156 0.000 2.225 279 G HA2 0.296 3.114 3.960 -1.903 0.000 0.245 279 G HA3 0.296 3.114 3.960 -1.903 0.000 0.245 279 G C 0.827 175.710 174.900 -0.028 0.000 1.249 279 G CA 0.265 45.316 45.100 -0.081 0.000 0.919 279 G HN 0.830 nan 8.290 nan 0.000 0.486 280 G N 0.373 109.166 108.800 -0.013 0.000 2.140 280 G HA2 0.136 2.954 3.960 -1.903 0.000 0.211 280 G HA3 0.136 2.954 3.960 -1.903 0.000 0.211 280 G C 0.327 175.318 174.900 0.151 0.000 1.013 280 G CA 0.699 45.860 45.100 0.101 0.000 0.705 280 G HN 2.202 nan 8.290 nan 0.000 0.508 281 S N -1.714 114.002 115.700 0.027 0.000 2.625 281 S HA 0.967 4.295 4.470 -1.903 0.000 0.271 281 S C -0.422 174.147 174.600 -0.053 0.000 1.161 281 S CA 0.205 58.414 58.200 0.015 0.000 0.820 281 S CB 2.052 65.245 63.200 -0.013 0.000 1.137 281 S HN 2.000 nan 8.310 nan 0.000 0.470 282 A N 0.097 122.872 122.820 -0.075 0.000 2.365 282 A HA 0.963 4.141 4.320 -1.903 0.000 0.318 282 A C 0.198 177.734 177.584 -0.080 0.000 1.091 282 A CA -0.382 51.611 52.037 -0.073 0.000 0.763 282 A CB 1.184 20.127 19.000 -0.096 0.000 1.248 282 A HN 1.644 nan 8.150 nan 0.000 0.442 283 G N -0.632 108.179 108.800 0.018 0.000 2.714 283 G HA2 0.842 3.661 3.960 -1.903 0.000 0.292 283 G HA3 0.842 3.661 3.960 -1.903 0.000 0.292 283 G C -0.759 174.223 174.900 0.137 0.000 1.308 283 G CA -0.178 44.965 45.100 0.071 0.000 0.964 283 G HN 1.827 nan 8.290 nan 0.000 0.484 284 A N -1.112 121.827 122.820 0.197 0.000 2.459 284 A HA 0.886 4.064 4.320 -1.903 0.000 0.296 284 A C -0.480 177.253 177.584 0.247 0.000 1.039 284 A CA 0.046 52.225 52.037 0.238 0.000 0.698 284 A CB 1.480 20.652 19.000 0.288 0.000 1.261 284 A HN 2.105 nan 8.150 nan 0.000 0.405 285 A N 2.119 125.014 122.820 0.125 0.000 2.386 285 A HA 0.789 3.967 4.320 -1.903 0.000 0.311 285 A C -0.983 176.629 177.584 0.047 0.000 1.068 285 A CA -0.435 51.557 52.037 -0.075 0.000 0.743 285 A CB 0.919 19.648 19.000 -0.451 0.000 1.258 285 A HN 0.862 nan 8.150 nan 0.000 0.429 286 L N 1.901 123.171 121.223 0.079 0.000 2.309 286 L HA 0.566 3.765 4.340 -1.903 0.000 0.282 286 L C -0.968 175.945 176.870 0.070 0.000 1.036 286 L CA -0.621 54.286 54.840 0.111 0.000 0.806 286 L CB 1.447 43.641 42.059 0.226 0.000 1.220 286 L HN 0.777 nan 8.230 nan 0.000 0.429 287 Y N 1.255 121.469 120.300 -0.143 0.000 2.470 287 Y HA 0.407 3.817 4.550 -1.901 0.000 0.341 287 Y C -0.624 175.085 175.900 -0.318 0.000 1.021 287 Y CA -0.809 57.129 58.100 -0.271 0.000 1.025 287 Y CB 2.158 40.379 38.460 -0.400 0.000 1.266 287 Y HN 0.457 nan 8.280 nan 0.000 0.448 288 T N 7.181 121.188 114.554 -0.911 0.000 2.743 288 T HA 0.377 3.586 4.350 -1.903 0.000 0.292 288 T C -0.692 173.395 174.700 -1.022 0.000 0.972 288 T CA -0.250 61.440 62.100 -0.685 0.000 0.967 288 T CB -0.208 68.444 68.868 -0.361 0.000 0.926 288 T HN 0.341 nan 8.240 nan 0.000 0.459 289 F N 2.693 122.373 119.950 -0.450 0.000 2.529 289 F HA 0.248 3.634 4.527 -1.902 0.000 0.365 289 F C 1.734 177.448 175.800 -0.142 0.000 1.102 289 F CA 0.072 57.920 58.000 -0.254 0.000 1.271 289 F CB 0.822 39.779 39.000 -0.073 0.000 1.120 289 F HN 0.482 nan 8.300 nan 0.000 0.579 290 K N 1.047 121.539 120.400 0.154 0.000 2.464 290 K HA 0.159 3.337 4.320 -1.903 0.000 0.206 290 K C -0.126 176.525 176.600 0.086 0.000 1.186 290 K CA 0.079 56.409 56.287 0.072 0.000 0.990 290 K CB 0.842 33.345 32.500 0.005 0.000 1.003 290 K HN 0.514 nan 8.250 nan 0.000 0.562 291 Q N 1.228 121.173 119.800 0.241 0.000 2.375 291 Q HA 0.382 3.580 4.340 -1.903 0.000 0.271 291 Q C -2.667 173.564 176.000 0.385 0.000 1.074 291 Q CA -2.075 53.829 55.803 0.168 0.000 0.808 291 Q CB 2.452 31.211 28.738 0.035 0.000 1.327 291 Q HN -0.018 nan 8.270 nan 0.000 0.441 292 P HA 0.546 nan 4.420 nan 0.000 0.276 292 P C -0.084 177.432 177.300 0.360 0.000 1.261 292 P CA 0.190 63.482 63.100 0.319 0.000 0.800 292 P CB 1.143 32.997 31.700 0.258 0.000 1.066 293 G N -1.410 107.543 108.800 0.256 0.000 2.343 293 G HA2 0.075 2.893 3.960 -1.903 0.000 0.465 293 G HA3 0.075 2.893 3.960 -1.903 0.000 0.465 293 G C -1.671 173.332 174.900 0.172 0.000 1.282 293 G CA -0.685 44.510 45.100 0.157 0.000 0.996 293 G HN 0.400 nan 8.290 nan 0.000 0.521 294 V N 1.247 121.199 119.914 0.064 0.000 2.364 294 V HA 0.564 3.542 4.120 -1.903 0.000 0.272 294 V C -0.411 175.731 176.094 0.080 0.000 1.036 294 V CA -0.479 61.870 62.300 0.082 0.000 0.880 294 V CB 0.467 32.263 31.823 -0.045 0.000 0.991 294 V HN 0.568 nan 8.190 nan 0.000 0.460 295 Y N 2.448 122.803 120.300 0.091 0.000 2.403 295 Y HA 0.722 4.130 4.550 -1.905 0.000 0.323 295 Y C 0.558 176.579 175.900 0.202 0.000 1.226 295 Y CA -0.693 57.507 58.100 0.166 0.000 1.235 295 Y CB 1.530 40.143 38.460 0.256 0.000 1.248 295 Y HN 0.661 nan 8.280 nan 0.000 0.489 296 A N 1.857 124.905 122.820 0.380 0.000 2.317 296 A HA 0.573 3.751 4.320 -1.903 0.000 0.327 296 A C -2.065 175.746 177.584 0.378 0.000 1.178 296 A CA -0.549 51.718 52.037 0.382 0.000 0.817 296 A CB 0.334 19.509 19.000 0.291 0.000 1.189 296 A HN 0.664 nan 8.150 nan 0.000 0.489 297 Y N 3.666 124.100 120.300 0.223 0.000 2.326 297 Y HA 0.595 4.005 4.550 -1.900 0.000 0.331 297 Y C -1.137 174.928 175.900 0.274 0.000 0.962 297 Y CA -1.327 56.894 58.100 0.202 0.000 1.167 297 Y CB 1.190 39.771 38.460 0.201 0.000 1.148 297 Y HN 0.775 nan 8.280 nan 0.000 0.463 298 L N 2.866 123.948 121.223 -0.235 0.000 2.568 298 L HA 0.559 3.757 4.340 -1.903 0.000 0.257 298 L C -1.151 175.592 176.870 -0.211 0.000 1.024 298 L CA -1.335 53.403 54.840 -0.171 0.000 0.854 298 L CB 1.089 42.981 42.059 -0.277 0.000 1.460 298 L HN 0.560 nan 8.230 nan 0.000 0.409 299 N N 0.450 119.070 118.700 -0.132 0.000 2.420 299 N HA 0.035 3.633 4.740 -1.903 0.000 0.262 299 N C 0.144 175.575 175.510 -0.132 0.000 1.144 299 N CA 0.253 53.227 53.050 -0.126 0.000 0.952 299 N CB 0.210 38.657 38.487 -0.066 0.000 1.081 299 N HN 0.792 nan 8.380 nan 0.000 0.480 300 H N 3.114 122.090 119.070 -0.157 0.000 2.607 300 H HA 0.056 3.469 4.556 -1.905 0.000 0.288 300 H C -0.328 174.949 175.328 -0.084 0.000 1.058 300 H CA 0.013 55.979 56.048 -0.135 0.000 1.178 300 H CB -0.129 29.507 29.762 -0.210 0.000 1.340 300 H HN 0.520 nan 8.280 nan 0.000 0.591 301 N N 1.474 120.195 118.700 0.035 0.000 2.439 301 N HA -0.015 3.584 4.740 -1.903 0.000 0.243 301 N C 1.082 176.577 175.510 -0.025 0.000 1.088 301 N CA -0.150 52.916 53.050 0.026 0.000 0.940 301 N CB 0.428 38.927 38.487 0.019 0.000 1.180 301 N HN 0.344 nan 8.380 nan 0.000 0.505 302 L N 3.797 125.013 121.223 -0.012 0.000 2.275 302 L HA -0.081 3.118 4.340 -1.903 0.000 0.215 302 L C 1.891 178.831 176.870 0.117 0.000 1.119 302 L CA 0.699 55.566 54.840 0.046 0.000 0.790 302 L CB -0.114 41.976 42.059 0.052 0.000 0.919 302 L HN 0.569 nan 8.230 nan 0.000 0.443 303 I N -0.238 120.357 120.570 0.043 0.000 2.163 303 I HA -0.241 2.787 4.170 -1.903 0.000 0.240 303 I C 2.406 178.516 176.117 -0.010 0.000 1.081 303 I CA 1.306 62.623 61.300 0.027 0.000 1.353 303 I CB -0.366 37.638 38.000 0.006 0.000 1.054 303 I HN 0.229 nan 8.210 nan 0.000 0.407 304 E N 1.179 121.357 120.200 -0.038 0.000 2.118 304 E HA -0.236 2.972 4.350 -1.903 0.000 0.195 304 E C 2.295 178.804 176.600 -0.152 0.000 0.992 304 E CA 1.373 57.727 56.400 -0.078 0.000 0.804 304 E CB -0.199 29.464 29.700 -0.061 0.000 0.741 304 E HN 0.556 nan 8.360 nan 0.000 0.458 305 A N 0.820 123.523 122.820 -0.195 0.000 1.832 305 A HA -0.115 3.063 4.320 -1.903 0.000 0.214 305 A C 1.865 179.202 177.584 -0.412 0.000 1.204 305 A CA 1.143 52.939 52.037 -0.403 0.000 0.606 305 A CB -0.716 17.954 19.000 -0.551 0.000 0.849 305 A HN 0.154 nan 8.150 nan 0.000 0.445 306 F N -0.199 119.664 119.950 -0.144 0.000 2.270 306 F HA 0.040 3.424 4.527 -1.904 0.000 0.295 306 F C 2.570 178.313 175.800 -0.095 0.000 1.087 306 F CA 1.180 59.113 58.000 -0.112 0.000 1.365 306 F CB 0.013 38.958 39.000 -0.092 0.000 1.056 306 F HN 0.158 nan 8.300 nan 0.000 0.506 307 E N 0.094 120.342 120.200 0.080 0.000 2.086 307 E HA 0.033 3.241 4.350 -1.903 0.000 0.190 307 E C 2.265 178.837 176.600 -0.046 0.000 0.975 307 E CA 0.922 57.330 56.400 0.014 0.000 0.813 307 E CB -0.230 29.472 29.700 0.004 0.000 0.768 307 E HN 0.367 nan 8.360 nan 0.000 0.457 308 L N -1.186 119.989 121.223 -0.079 0.000 2.513 308 L HA 0.247 3.446 4.340 -1.903 0.000 0.222 308 L C 1.386 178.190 176.870 -0.109 0.000 1.096 308 L CA 0.645 55.420 54.840 -0.109 0.000 0.857 308 L CB 0.338 42.333 42.059 -0.107 0.000 1.026 308 L HN 0.266 nan 8.230 nan 0.000 0.469 309 G N -0.050 108.649 108.800 -0.169 0.000 2.205 309 G HA2 -0.167 2.651 3.960 -1.903 0.000 0.180 309 G HA3 -0.167 2.651 3.960 -1.903 0.000 0.180 309 G C 0.429 175.070 174.900 -0.432 0.000 1.004 309 G CA -0.155 44.810 45.100 -0.225 0.000 0.670 309 G HN 0.291 nan 8.290 nan 0.000 0.496 310 A N 0.246 122.758 122.820 -0.514 0.000 3.063 310 A HA 0.859 4.037 4.320 -1.903 0.000 0.263 310 A C 0.723 177.537 177.584 -1.283 0.000 1.736 310 A CA 1.262 52.750 52.037 -0.914 0.000 1.408 310 A CB -0.787 17.953 19.000 -0.433 0.000 1.108 310 A HN 2.115 nan 8.150 nan 0.000 0.621 311 A N 0.125 122.125 122.820 -1.366 0.000 2.540 311 A HA 0.780 3.958 4.320 -1.903 0.000 0.297 311 A C -0.092 177.221 177.584 -0.452 0.000 1.056 311 A CA 0.100 51.661 52.037 -0.793 0.000 0.700 311 A CB 0.816 19.412 19.000 -0.674 0.000 1.280 311 A HN 1.502 nan 8.150 nan 0.000 0.398 312 G N -0.142 108.652 108.800 -0.010 0.000 2.949 312 G HA2 0.710 3.529 3.960 -1.903 0.000 0.285 312 G HA3 0.710 3.529 3.960 -1.903 0.000 0.285 312 G C -1.226 173.710 174.900 0.059 0.000 1.395 312 G CA -0.572 44.537 45.100 0.015 0.000 0.901 312 G HN 0.857 nan 8.290 nan 0.000 0.519 313 H N -1.411 117.744 119.070 0.142 0.000 2.679 313 H HA 0.597 4.011 4.556 -1.903 0.000 0.367 313 H C -0.710 174.678 175.328 0.100 0.000 1.162 313 H CA -0.725 55.402 56.048 0.132 0.000 1.181 313 H CB 2.718 32.533 29.762 0.089 0.000 1.693 313 H HN 0.211 nan 8.280 nan 0.000 0.538 314 I N 2.113 122.845 120.570 0.270 0.000 2.439 314 I HA 0.208 3.236 4.170 -1.903 0.000 0.285 314 I C -0.573 175.604 176.117 0.100 0.000 1.021 314 I CA -0.650 60.718 61.300 0.114 0.000 1.091 314 I CB 1.847 39.897 38.000 0.082 0.000 1.242 314 I HN 0.330 nan 8.210 nan 0.000 0.439 315 K N 6.222 126.642 120.400 0.033 0.000 2.262 315 K HA 0.558 3.736 4.320 -1.903 0.000 0.282 315 K C -1.241 175.330 176.600 -0.047 0.000 1.066 315 K CA -0.395 55.909 56.287 0.029 0.000 0.901 315 K CB 1.184 33.705 32.500 0.034 0.000 1.089 315 K HN 0.427 nan 8.250 nan 0.000 0.476 316 V N 4.985 124.877 119.914 -0.036 0.000 2.384 316 V HA 0.220 3.198 4.120 -1.903 0.000 0.287 316 V C -0.245 175.848 176.094 -0.001 0.000 1.020 316 V CA -0.955 61.258 62.300 -0.144 0.000 0.850 316 V CB 1.393 33.016 31.823 -0.335 0.000 0.987 316 V HN 0.746 nan 8.190 nan 0.000 0.436 317 E N 2.779 122.975 120.200 -0.006 0.000 2.319 317 E HA 0.780 3.988 4.350 -1.903 0.000 0.268 317 E C 0.528 177.165 176.600 0.062 0.000 1.050 317 E CA 0.281 56.705 56.400 0.039 0.000 0.878 317 E CB 1.893 31.613 29.700 0.033 0.000 1.066 317 E HN 1.019 nan 8.360 nan 0.000 0.406 318 G N 0.856 109.706 108.800 0.083 0.000 2.346 318 G HA2 -0.011 2.807 3.960 -1.903 0.000 0.294 318 G HA3 -0.011 2.807 3.960 -1.903 0.000 0.294 318 G C -1.285 173.689 174.900 0.123 0.000 1.294 318 G CA -0.823 44.333 45.100 0.093 0.000 0.962 318 G HN 0.412 nan 8.290 nan 0.000 0.508 319 K N 0.239 120.709 120.400 0.117 0.000 2.183 319 K HA 0.409 3.587 4.320 -1.903 0.000 0.274 319 K C 0.211 176.920 176.600 0.181 0.000 1.009 319 K CA -0.870 55.503 56.287 0.143 0.000 0.888 319 K CB 0.932 33.492 32.500 0.100 0.000 1.078 319 K HN 0.617 nan 8.250 nan 0.000 0.459 320 W N 4.735 126.067 121.300 0.054 0.000 2.193 320 W HA 0.002 3.519 4.660 -1.904 0.000 0.338 320 W C -0.533 176.019 176.519 0.056 0.000 1.310 320 W CA 0.274 57.654 57.345 0.059 0.000 1.243 320 W CB 0.674 30.161 29.460 0.045 0.000 1.165 320 W HN 0.606 nan 8.180 nan 0.000 0.566 321 N N 4.186 122.412 118.700 -0.790 0.000 2.564 321 N HA 0.039 3.637 4.740 -1.903 0.000 0.248 321 N C 0.190 175.387 175.510 -0.521 0.000 0.986 321 N CA -0.194 52.566 53.050 -0.483 0.000 0.921 321 N CB 0.692 38.969 38.487 -0.350 0.000 1.136 321 N HN 0.308 nan 8.380 nan 0.000 0.509 322 D N 1.648 121.987 120.400 -0.101 0.000 2.264 322 D HA -0.136 3.362 4.640 -1.903 0.000 0.208 322 D C 0.976 177.295 176.300 0.032 0.000 0.966 322 D CA 0.836 54.895 54.000 0.098 0.000 0.864 322 D CB 0.321 41.227 40.800 0.177 0.000 0.933 322 D HN 0.683 nan 8.370 nan 0.000 0.499 323 D N -0.183 120.201 120.400 -0.027 0.000 2.117 323 D HA -0.074 3.424 4.640 -1.903 0.000 0.198 323 D C 2.186 178.466 176.300 -0.034 0.000 0.982 323 D CA 0.694 54.682 54.000 -0.018 0.000 0.828 323 D CB -0.012 40.773 40.800 -0.026 0.000 0.967 323 D HN 0.120 nan 8.370 nan 0.000 0.464 324 L N -1.005 120.161 121.223 -0.095 0.000 2.027 324 L HA 0.053 3.251 4.340 -1.903 0.000 0.206 324 L C 1.216 178.060 176.870 -0.043 0.000 1.074 324 L CA 0.578 55.364 54.840 -0.091 0.000 0.745 324 L CB -0.137 41.828 42.059 -0.157 0.000 0.898 324 L HN 0.199 nan 8.230 nan 0.000 0.433 325 M N -0.688 118.884 119.600 -0.046 0.000 2.365 325 M HA 0.338 3.676 4.480 -1.903 0.000 0.287 325 M C -1.673 174.837 176.300 0.349 0.000 1.154 325 M CA -0.536 54.855 55.300 0.150 0.000 0.941 325 M CB 2.303 35.044 32.600 0.234 0.000 1.704 325 M HN -0.211 nan 8.290 nan 0.000 0.479 326 K N 3.026 123.590 120.400 0.273 0.000 2.513 326 K HA 0.296 3.474 4.320 -1.903 0.000 0.251 326 K C -1.506 175.187 176.600 0.154 0.000 0.939 326 K CA -0.512 55.929 56.287 0.257 0.000 0.793 326 K CB 2.407 35.015 32.500 0.181 0.000 1.241 326 K HN 0.825 nan 8.250 nan 0.000 0.431 327 Q N 5.760 125.623 119.800 0.105 0.000 2.324 327 Q HA 0.077 3.276 4.340 -1.903 0.000 0.257 327 Q C 0.667 176.691 176.000 0.041 0.000 1.080 327 Q CA -0.268 55.562 55.803 0.046 0.000 0.907 327 Q CB 0.546 29.279 28.738 -0.009 0.000 1.274 327 Q HN 0.626 nan 8.270 nan 0.000 0.434 328 I N 2.852 123.447 120.570 0.041 0.000 2.277 328 I HA -0.077 2.951 4.170 -1.903 0.000 0.243 328 I C 0.266 176.395 176.117 0.020 0.000 1.094 328 I CA 1.478 62.798 61.300 0.034 0.000 1.393 328 I CB -0.294 37.727 38.000 0.035 0.000 1.078 328 I HN 0.543 nan 8.210 nan 0.000 0.417 329 K N 0.421 120.829 120.400 0.015 0.000 2.541 329 K HA 0.582 3.760 4.320 -1.903 0.000 0.250 329 K C -0.574 176.026 176.600 0.000 0.000 0.950 329 K CA -0.404 55.887 56.287 0.006 0.000 0.805 329 K CB 2.682 35.186 32.500 0.007 0.000 1.166 329 K HN 0.031 nan 8.250 nan 0.000 0.430 330 A N 3.497 126.312 122.820 -0.007 0.000 2.386 330 A HA 0.335 3.513 4.320 -1.903 0.000 0.246 330 A C -2.086 175.491 177.584 -0.012 0.000 1.089 330 A CA -0.873 51.155 52.037 -0.015 0.000 0.790 330 A CB -0.619 18.367 19.000 -0.023 0.000 1.042 330 A HN 0.448 nan 8.150 nan 0.000 0.497 331 P HA 0.351 nan 4.420 nan 0.000 0.261 331 P C -0.442 176.851 177.300 -0.012 0.000 1.173 331 P CA 1.031 64.123 63.100 -0.013 0.000 0.760 331 P CB 0.488 32.178 31.700 -0.017 0.000 0.783 332 A N 3.964 126.779 122.820 -0.009 0.000 2.608 332 A HA 0.636 3.814 4.320 -1.903 0.000 0.292 332 A C -2.766 174.814 177.584 -0.007 0.000 1.066 332 A CA -1.185 50.847 52.037 -0.008 0.000 0.676 332 A CB -0.287 18.709 19.000 -0.007 0.000 1.277 332 A HN 0.353 nan 8.150 nan 0.000 0.413 333 P HA 0.302 nan 4.420 nan 0.000 0.265 333 P C -0.519 176.778 177.300 -0.004 0.000 1.187 333 P CA 0.144 63.241 63.100 -0.006 0.000 0.766 333 P CB 0.111 31.808 31.700 -0.005 0.000 0.820 334 I N 4.060 124.628 120.570 -0.004 0.000 2.587 334 I HA 0.042 3.070 4.170 -1.903 0.000 0.284 334 I C -1.121 174.995 176.117 -0.003 0.000 1.134 334 I CA -1.246 60.053 61.300 -0.003 0.000 1.410 334 I CB -0.407 37.591 38.000 -0.004 0.000 1.392 334 I HN 0.396 nan 8.210 nan 0.000 0.545 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 -0.000 0.000 0.726