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 2vhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGASYAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDV GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFSSDcSSSS LNHAMLVVGY GFISXXXXXQ KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.036 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 P HA 0.487 nan 4.420 nan 0.000 0.280 2 P C 0.301 177.666 177.300 0.108 0.000 1.244 2 P CA -0.356 62.757 63.100 0.023 0.000 0.784 2 P CB 1.187 32.846 31.700 -0.068 0.000 0.913 3 R N 0.456 121.006 120.500 0.083 0.000 2.193 3 R HA 0.102 4.441 4.340 -0.002 0.000 0.213 3 R C 0.087 176.527 176.300 0.233 0.000 1.055 3 R CA 0.657 56.847 56.100 0.149 0.000 0.995 3 R CB 0.276 30.607 30.300 0.052 0.000 0.893 3 R HN 0.488 nan 8.270 nan 0.000 0.459 4 S N -0.407 115.301 115.700 0.012 0.000 2.538 4 S HA 0.498 4.967 4.470 -0.002 0.000 0.288 4 S C -1.179 173.125 174.600 -0.493 0.000 1.108 4 S CA -0.744 57.323 58.200 -0.221 0.000 0.971 4 S CB 2.943 66.068 63.200 -0.125 0.000 1.041 4 S HN -0.156 nan 8.310 nan 0.000 0.483 5 V N 2.327 121.765 119.914 -0.793 0.000 2.760 5 V HA 0.616 4.735 4.120 -0.002 0.000 0.309 5 V C -1.379 174.361 176.094 -0.590 0.000 1.077 5 V CA -0.610 61.204 62.300 -0.810 0.000 0.910 5 V CB 2.180 33.360 31.823 -1.071 0.000 1.008 5 V HN 0.911 nan 8.190 nan 0.000 0.424 6 D N 2.543 122.613 120.400 -0.549 0.000 2.323 6 D HA 0.248 4.887 4.640 -0.002 0.000 0.242 6 D C 0.127 176.237 176.300 -0.318 0.000 1.347 6 D CA -0.435 53.369 54.000 -0.326 0.000 0.988 6 D CB 0.881 41.559 40.800 -0.204 0.000 1.314 6 D HN 0.485 nan 8.370 nan 0.000 0.564 7 W N 2.379 123.597 121.300 -0.137 0.000 2.468 7 W HA -0.014 4.645 4.660 -0.002 0.000 0.262 7 W C 2.149 178.619 176.519 -0.081 0.000 1.241 7 W CA 0.030 57.266 57.345 -0.182 0.000 1.232 7 W CB 0.172 29.500 29.460 -0.219 0.000 1.124 7 W HN 0.278 nan 8.180 nan 0.000 0.597 8 R N 0.506 121.080 120.500 0.123 0.000 2.127 8 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 8 R C 1.642 177.958 176.300 0.028 0.000 1.134 8 R CA 1.586 57.724 56.100 0.062 0.000 0.975 8 R CB -0.483 29.801 30.300 -0.026 0.000 0.865 8 R HN 0.362 nan 8.270 nan 0.000 0.447 9 E N 0.390 120.583 120.200 -0.011 0.000 2.338 9 E HA -0.116 4.233 4.350 -0.002 0.000 0.197 9 E C 1.163 177.787 176.600 0.039 0.000 1.007 9 E CA 0.734 57.124 56.400 -0.017 0.000 0.849 9 E CB 0.190 29.847 29.700 -0.071 0.000 0.774 9 E HN 0.273 nan 8.360 nan 0.000 0.506 10 K N -0.680 119.788 120.400 0.113 0.000 2.358 10 K HA 0.131 4.450 4.320 -0.002 0.000 0.200 10 K C 0.788 177.523 176.600 0.224 0.000 1.030 10 K CA 0.527 56.965 56.287 0.251 0.000 1.097 10 K CB 1.524 34.261 32.500 0.395 0.000 0.862 10 K HN 0.187 nan 8.250 nan 0.000 0.534 11 G N 1.197 109.991 108.800 -0.009 0.000 2.141 11 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.231 11 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.231 11 G C 0.317 174.669 174.900 -0.913 0.000 0.984 11 G CA -0.167 44.666 45.100 -0.446 0.000 0.660 11 G HN 0.280 nan 8.290 nan 0.000 0.525 12 Y N -0.175 119.793 120.300 -0.554 0.000 2.511 12 Y HA 0.425 4.973 4.550 -0.003 0.000 0.279 12 Y C 1.322 177.122 175.900 -0.168 0.000 1.157 12 Y CA 0.465 58.335 58.100 -0.383 0.000 1.300 12 Y CB 0.764 39.160 38.460 -0.106 0.000 1.052 12 Y HN 0.195 nan 8.280 nan 0.000 0.529 13 V N 0.743 120.676 119.914 0.032 0.000 2.483 13 V HA 0.258 4.377 4.120 -0.002 0.000 0.297 13 V C 0.125 176.259 176.094 0.067 0.000 1.027 13 V CA -1.245 61.113 62.300 0.097 0.000 0.855 13 V CB 1.383 33.316 31.823 0.183 0.000 0.995 13 V HN 0.190 nan 8.190 nan 0.000 0.424 14 T N 3.778 118.372 114.554 0.068 0.000 2.813 14 T HA 0.432 4.781 4.350 -0.002 0.000 0.297 14 T C -2.319 172.441 174.700 0.100 0.000 1.036 14 T CA -1.330 60.810 62.100 0.066 0.000 1.044 14 T CB 0.700 69.601 68.868 0.054 0.000 0.993 14 T HN 0.443 nan 8.240 nan 0.000 0.535 15 P HA 0.142 nan 4.420 nan 0.000 0.269 15 P C -0.335 177.021 177.300 0.093 0.000 1.211 15 P CA -0.530 62.635 63.100 0.110 0.000 0.781 15 P CB 0.182 31.934 31.700 0.087 0.000 0.877 16 V N 2.534 122.500 119.914 0.087 0.000 2.599 16 V HA -0.016 4.103 4.120 -0.002 0.000 0.300 16 V C 0.914 177.018 176.094 0.018 0.000 1.034 16 V CA 0.702 63.005 62.300 0.005 0.000 1.115 16 V CB -0.325 31.482 31.823 -0.026 0.000 0.934 16 V HN 0.483 nan 8.190 nan 0.000 0.485 17 K N 3.410 123.805 120.400 -0.008 0.000 2.267 17 K HA 0.480 4.798 4.320 -0.002 0.000 0.236 17 K C -0.312 176.207 176.600 -0.135 0.000 1.030 17 K CA -0.968 55.325 56.287 0.009 0.000 0.930 17 K CB 0.782 33.391 32.500 0.181 0.000 1.182 17 K HN 0.543 nan 8.250 nan 0.000 0.474 18 N N 1.580 120.188 118.700 -0.154 0.000 2.519 18 N HA 0.008 4.747 4.740 -0.002 0.000 0.286 18 N C 0.003 175.337 175.510 -0.293 0.000 1.079 18 N CA -0.220 52.716 53.050 -0.191 0.000 0.878 18 N CB 1.464 39.942 38.487 -0.015 0.000 1.375 18 N HN 0.660 nan 8.380 nan 0.000 0.514 19 Q N 2.426 121.862 119.800 -0.606 0.000 2.436 19 Q HA 0.133 4.471 4.340 -0.002 0.000 0.209 19 Q C 0.997 177.101 176.000 0.174 0.000 0.965 19 Q CA 0.727 56.286 55.803 -0.406 0.000 0.910 19 Q CB -0.053 28.379 28.738 -0.510 0.000 0.980 19 Q HN 0.681 nan 8.270 nan 0.000 0.491 20 G N 1.886 110.728 108.800 0.070 0.000 2.582 20 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.288 20 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.288 20 G C 0.059 174.967 174.900 0.014 0.000 1.247 20 G CA 0.407 45.540 45.100 0.056 0.000 0.972 20 G HN 0.509 nan 8.290 nan 0.000 0.557 21 Q N -0.600 119.206 119.800 0.011 0.000 2.228 21 Q HA 0.306 4.645 4.340 -0.002 0.000 0.211 21 Q C 0.689 176.703 176.000 0.023 0.000 0.890 21 Q CA 0.195 55.989 55.803 -0.014 0.000 0.953 21 Q CB 0.362 29.080 28.738 -0.032 0.000 1.053 21 Q HN 0.584 nan 8.270 nan 0.000 0.471 22 c N 0.080 118.730 118.600 0.083 0.000 2.295 22 c HA 0.614 5.182 4.570 -0.002 0.000 0.331 22 c C 1.317 175.499 174.090 0.153 0.000 1.280 22 c CA -0.538 55.862 56.329 0.118 0.000 1.746 22 c CB 0.258 42.864 42.510 0.160 0.000 2.328 22 c HN 0.594 nan 8.230 nan 0.000 0.521 23 G N 4.549 113.430 108.800 0.135 0.000 3.316 23 G HA2 0.454 4.413 3.960 -0.002 0.000 0.255 23 G HA3 0.454 4.413 3.960 -0.002 0.000 0.255 23 G C 0.564 175.602 174.900 0.230 0.000 0.880 23 G CA 0.421 45.616 45.100 0.158 0.000 1.956 23 G HN 1.391 nan 8.290 nan 0.000 0.634 24 A N 0.888 123.835 122.820 0.211 0.000 2.749 24 A HA 0.460 4.779 4.320 -0.002 0.000 0.299 24 A C 1.949 179.515 177.584 -0.030 0.000 1.105 24 A CA 0.509 52.590 52.037 0.074 0.000 0.987 24 A CB -0.092 18.913 19.000 0.008 0.000 1.180 24 A HN 0.708 nan 8.150 nan 0.000 0.528 25 S N 0.080 115.823 115.700 0.071 0.000 2.400 25 S HA -0.309 4.160 4.470 -0.002 0.000 0.232 25 S C 1.899 176.430 174.600 -0.115 0.000 1.025 25 S CA 1.722 59.886 58.200 -0.060 0.000 0.993 25 S CB -1.135 61.894 63.200 -0.285 0.000 0.808 25 S HN 1.037 nan 8.310 nan 0.000 0.478 26 Y N 1.998 122.240 120.300 -0.097 0.000 2.193 26 Y HA 0.027 4.578 4.550 0.001 0.000 0.285 26 Y C 2.494 178.295 175.900 -0.166 0.000 1.166 26 Y CA 0.389 58.391 58.100 -0.163 0.000 1.181 26 Y CB -1.247 37.108 38.460 -0.175 0.000 0.976 26 Y HN 0.325 nan 8.280 nan 0.000 0.520 27 A N 0.329 122.575 122.820 -0.956 0.000 1.897 27 A HA -0.024 4.294 4.320 -0.002 0.000 0.215 27 A C 1.960 179.237 177.584 -0.511 0.000 1.181 27 A CA 1.342 52.919 52.037 -0.765 0.000 0.620 27 A CB -1.313 17.127 19.000 -0.933 0.000 0.821 27 A HN 0.496 nan 8.150 nan 0.000 0.443 28 F N -0.024 119.692 119.950 -0.390 0.000 2.146 28 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 28 F C 2.958 178.628 175.800 -0.217 0.000 1.096 28 F CA 1.501 59.326 58.000 -0.293 0.000 1.275 28 F CB -0.436 38.378 39.000 -0.309 0.000 1.008 28 F HN 0.253 nan 8.300 nan 0.000 0.480 29 S N -0.115 115.550 115.700 -0.058 0.000 2.368 29 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 29 S C 2.274 176.859 174.600 -0.025 0.000 1.030 29 S CA 1.224 59.383 58.200 -0.069 0.000 0.999 29 S CB -0.515 62.613 63.200 -0.120 0.000 0.844 29 S HN 0.298 nan 8.310 nan 0.000 0.459 30 A N 0.840 123.601 122.820 -0.099 0.000 1.897 30 A HA -0.041 4.277 4.320 -0.002 0.000 0.215 30 A C 2.462 180.116 177.584 0.117 0.000 1.181 30 A CA 2.223 54.240 52.037 -0.032 0.000 0.620 30 A CB -1.613 17.207 19.000 -0.301 0.000 0.821 30 A HN 0.762 nan 8.150 nan 0.000 0.443 31 T N -2.366 112.167 114.554 -0.035 0.000 2.788 31 T HA -0.012 4.337 4.350 -0.002 0.000 0.268 31 T C 1.926 176.642 174.700 0.026 0.000 1.044 31 T CA 1.638 63.722 62.100 -0.026 0.000 1.139 31 T CB -1.029 67.748 68.868 -0.152 0.000 0.867 31 T HN 0.422 nan 8.240 nan 0.000 0.454 32 G N 1.513 110.330 108.800 0.027 0.000 2.446 32 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.217 32 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.217 32 G C 1.942 176.891 174.900 0.083 0.000 1.168 32 G CA 1.008 46.141 45.100 0.056 0.000 0.771 32 G HN 0.763 nan 8.290 nan 0.000 0.551 33 A N 0.317 123.213 122.820 0.126 0.000 1.898 33 A HA 0.155 4.473 4.320 -0.002 0.000 0.216 33 A C 2.454 180.085 177.584 0.078 0.000 1.181 33 A CA 1.227 53.341 52.037 0.129 0.000 0.620 33 A CB -0.381 18.767 19.000 0.246 0.000 0.819 33 A HN 0.351 nan 8.150 nan 0.000 0.442 34 L N -0.800 120.491 121.223 0.113 0.000 2.056 34 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 34 L C 2.567 179.465 176.870 0.046 0.000 1.078 34 L CA 1.529 56.407 54.840 0.062 0.000 0.749 34 L CB -0.512 41.615 42.059 0.113 0.000 0.901 34 L HN 0.457 nan 8.230 nan 0.000 0.433 35 E N -0.128 120.104 120.200 0.054 0.000 2.097 35 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 35 E C 2.175 178.800 176.600 0.041 0.000 1.000 35 E CA 1.220 57.648 56.400 0.047 0.000 0.804 35 E CB -0.335 29.391 29.700 0.044 0.000 0.740 35 E HN 0.569 nan 8.360 nan 0.000 0.454 36 G N 0.609 109.436 108.800 0.046 0.000 2.404 36 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.215 36 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.215 36 G C 1.506 176.404 174.900 -0.003 0.000 1.174 36 G CA 0.395 45.532 45.100 0.061 0.000 0.780 36 G HN 0.084 nan 8.290 nan 0.000 0.537 37 Q N -0.284 119.511 119.800 -0.008 0.000 2.172 37 Q HA 0.094 4.433 4.340 -0.002 0.000 0.200 37 Q C 2.684 178.657 176.000 -0.044 0.000 0.964 37 Q CA 0.569 56.353 55.803 -0.032 0.000 0.855 37 Q CB -0.343 28.379 28.738 -0.026 0.000 0.918 37 Q HN 0.359 nan 8.270 nan 0.000 0.444 38 M N -0.550 119.038 119.600 -0.021 0.000 2.117 38 M HA -0.102 4.377 4.480 -0.002 0.000 0.262 38 M C 2.029 178.296 176.300 -0.055 0.000 1.065 38 M CA 0.997 56.283 55.300 -0.023 0.000 1.114 38 M CB -1.073 31.534 32.600 0.013 0.000 1.361 38 M HN 0.130 nan 8.290 nan 0.000 0.408 39 F N 1.151 120.971 119.950 -0.216 0.000 2.102 39 F HA -0.214 4.311 4.527 -0.003 0.000 0.298 39 F C 2.669 178.237 175.800 -0.386 0.000 1.105 39 F CA 1.842 59.650 58.000 -0.319 0.000 1.239 39 F CB -0.399 38.319 39.000 -0.469 0.000 0.991 39 F HN 0.082 nan 8.300 nan 0.000 0.474 40 R N 0.611 120.888 120.500 -0.372 0.000 2.117 40 R HA -0.248 4.091 4.340 -0.002 0.000 0.243 40 R C 2.382 178.550 176.300 -0.219 0.000 1.143 40 R CA 2.086 58.018 56.100 -0.279 0.000 0.968 40 R CB -0.360 29.899 30.300 -0.068 0.000 0.863 40 R HN 0.359 nan 8.270 nan 0.000 0.444 41 K N -0.717 119.575 120.400 -0.180 0.000 2.076 41 K HA -0.064 4.254 4.320 -0.002 0.000 0.204 41 K C 1.687 178.186 176.600 -0.168 0.000 1.051 41 K CA 1.724 57.931 56.287 -0.133 0.000 0.949 41 K CB 0.149 32.599 32.500 -0.083 0.000 0.726 41 K HN 0.343 nan 8.250 nan 0.000 0.443 42 T N -4.335 110.089 114.554 -0.216 0.000 2.990 42 T HA 0.228 4.576 4.350 -0.002 0.000 0.250 42 T C 1.220 175.752 174.700 -0.281 0.000 1.041 42 T CA 0.482 62.468 62.100 -0.190 0.000 1.010 42 T CB 0.677 69.474 68.868 -0.119 0.000 1.003 42 T HN 0.345 nan 8.240 nan 0.000 0.499 43 G N 1.808 110.277 108.800 -0.551 0.000 2.148 43 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.254 43 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.254 43 G C 0.011 174.646 174.900 -0.441 0.000 0.981 43 G CA 0.036 44.674 45.100 -0.770 0.000 0.670 43 G HN 0.712 nan 8.290 nan 0.000 0.528 44 R N -0.817 119.566 120.500 -0.194 0.000 2.480 44 R HA 0.579 4.918 4.340 -0.002 0.000 0.306 44 R C -0.838 175.621 176.300 0.266 0.000 0.958 44 R CA -0.968 55.187 56.100 0.091 0.000 0.861 44 R CB 1.769 32.087 30.300 0.029 0.000 1.171 44 R HN 0.153 nan 8.270 nan 0.000 0.445 45 L N 5.484 126.908 121.223 0.335 0.000 2.255 45 L HA 0.480 4.819 4.340 -0.002 0.000 0.289 45 L C -1.061 175.874 176.870 0.107 0.000 1.046 45 L CA 0.061 55.020 54.840 0.198 0.000 0.816 45 L CB 0.645 42.727 42.059 0.039 0.000 1.197 45 L HN 0.557 nan 8.230 nan 0.000 0.427 46 I N 3.855 124.477 120.570 0.087 0.000 2.447 46 I HA 0.255 4.423 4.170 -0.002 0.000 0.287 46 I C 0.135 176.286 176.117 0.057 0.000 1.023 46 I CA -0.611 60.730 61.300 0.069 0.000 1.083 46 I CB 1.948 39.989 38.000 0.069 0.000 1.245 46 I HN 0.546 nan 8.210 nan 0.000 0.434 47 S N 6.794 122.524 115.700 0.050 0.000 2.537 47 S HA 0.406 4.875 4.470 -0.002 0.000 0.286 47 S C -0.304 174.314 174.600 0.031 0.000 1.299 47 S CA -0.132 58.090 58.200 0.036 0.000 1.067 47 S CB 0.139 63.361 63.200 0.037 0.000 0.864 47 S HN 0.382 nan 8.310 nan 0.000 0.494 48 L N 3.429 124.655 121.223 0.005 0.000 2.334 48 L HA 0.496 4.835 4.340 -0.002 0.000 0.270 48 L C 0.469 177.298 176.870 -0.067 0.000 1.018 48 L CA -0.805 54.034 54.840 -0.002 0.000 0.811 48 L CB 1.708 43.771 42.059 0.007 0.000 1.271 48 L HN 0.566 nan 8.230 nan 0.000 0.443 49 S N 0.071 115.734 115.700 -0.061 0.000 2.416 49 S HA 0.126 4.595 4.470 -0.002 0.000 0.287 49 S C 0.655 175.088 174.600 -0.279 0.000 1.139 49 S CA -0.521 57.592 58.200 -0.145 0.000 1.058 49 S CB 0.543 63.668 63.200 -0.125 0.000 0.967 49 S HN 0.617 nan 8.310 nan 0.000 0.495 50 E N 3.245 123.202 120.200 -0.406 0.000 2.106 50 E HA -0.108 4.240 4.350 -0.002 0.000 0.192 50 E C 1.881 178.269 176.600 -0.353 0.000 0.984 50 E CA 0.861 56.925 56.400 -0.559 0.000 0.806 50 E CB -0.110 28.887 29.700 -1.172 0.000 0.750 50 E HN 0.693 nan 8.360 nan 0.000 0.458 51 Q N 0.770 120.431 119.800 -0.232 0.000 2.124 51 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 51 Q C 1.729 177.377 176.000 -0.586 0.000 0.977 51 Q CA 1.823 57.474 55.803 -0.253 0.000 0.850 51 Q CB -0.336 28.314 28.738 -0.147 0.000 0.901 51 Q HN 0.397 nan 8.270 nan 0.000 0.429 52 N N -1.246 116.886 118.700 -0.947 0.000 2.104 52 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 52 N C 1.513 176.778 175.510 -0.408 0.000 1.024 52 N CA 1.185 53.760 53.050 -0.790 0.000 0.853 52 N CB -0.052 38.176 38.487 -0.432 0.000 1.008 52 N HN 0.271 nan 8.380 nan 0.000 0.424 53 L N -0.008 121.002 121.223 -0.355 0.000 2.072 53 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 53 L C 2.318 179.054 176.870 -0.223 0.000 1.079 53 L CA 0.548 55.192 54.840 -0.327 0.000 0.752 53 L CB -0.390 41.521 42.059 -0.247 0.000 0.906 53 L HN 0.086 nan 8.230 nan 0.000 0.436 54 V N 0.024 119.832 119.914 -0.177 0.000 2.343 54 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 54 V C 1.968 178.034 176.094 -0.047 0.000 1.051 54 V CA 1.963 64.238 62.300 -0.040 0.000 1.036 54 V CB -0.487 31.326 31.823 -0.016 0.000 0.654 54 V HN 0.447 nan 8.190 nan 0.000 0.451 55 D N -1.180 119.167 120.400 -0.090 0.000 2.213 55 D HA -0.041 4.597 4.640 -0.002 0.000 0.205 55 D C 1.794 178.057 176.300 -0.063 0.000 0.961 55 D CA 1.284 55.269 54.000 -0.026 0.000 0.853 55 D CB -0.044 40.806 40.800 0.084 0.000 0.967 55 D HN 0.504 nan 8.370 nan 0.000 0.496 56 c N -0.023 118.455 118.600 -0.202 0.000 3.364 56 c HA 0.143 4.712 4.570 -0.002 0.000 0.340 56 c C 1.952 175.757 174.090 -0.475 0.000 1.336 56 c CA -0.093 56.068 56.329 -0.280 0.000 1.778 56 c CB -0.401 41.932 42.510 -0.295 0.000 2.398 56 c HN 0.257 nan 8.230 nan 0.000 0.667 57 S N 0.821 116.205 115.700 -0.527 0.000 2.679 57 S HA 0.204 4.672 4.470 -0.002 0.000 0.233 57 S C 1.492 176.004 174.600 -0.147 0.000 0.951 57 S CA 0.643 58.613 58.200 -0.383 0.000 0.973 57 S CB -0.301 62.698 63.200 -0.335 0.000 0.778 57 S HN 0.549 nan 8.310 nan 0.000 0.477 58 G N 3.118 111.847 108.800 -0.118 0.000 2.418 58 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.217 58 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.217 58 G C -0.652 174.191 174.900 -0.094 0.000 1.158 58 G CA 0.580 45.627 45.100 -0.089 0.000 0.771 58 G HN 0.536 nan 8.290 nan 0.000 0.545 59 P HA -0.082 nan 4.420 nan 0.000 0.217 59 P C 1.556 178.786 177.300 -0.117 0.000 1.148 59 P CA 1.069 64.133 63.100 -0.060 0.000 0.828 59 P CB 0.056 31.753 31.700 -0.005 0.000 0.783 60 Q N -2.113 117.608 119.800 -0.131 0.000 2.432 60 Q HA 0.253 4.592 4.340 -0.002 0.000 0.205 60 Q C 1.463 177.068 176.000 -0.658 0.000 0.945 60 Q CA 1.160 56.816 55.803 -0.245 0.000 0.924 60 Q CB -0.345 28.350 28.738 -0.072 0.000 1.016 60 Q HN 0.285 nan 8.270 nan 0.000 0.503 61 G N -1.032 107.473 108.800 -0.492 0.000 2.273 61 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.162 61 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.162 61 G C -0.115 174.691 174.900 -0.158 0.000 1.006 61 G CA -0.548 44.220 45.100 -0.554 0.000 0.704 61 G HN 0.163 nan 8.290 nan 0.000 0.487 62 N N 0.839 119.471 118.700 -0.113 0.000 2.445 62 N HA 0.469 5.207 4.740 -0.002 0.000 0.264 62 N C 0.337 175.761 175.510 -0.144 0.000 1.227 62 N CA 0.095 53.041 53.050 -0.174 0.000 0.963 62 N CB 0.716 39.054 38.487 -0.247 0.000 1.188 62 N HN 0.410 nan 8.380 nan 0.000 0.491 63 E N 0.121 120.218 120.200 -0.171 0.000 3.157 63 E HA 0.250 4.599 4.350 -0.002 0.000 0.203 63 E C 0.785 177.391 176.600 0.010 0.000 0.982 63 E CA -0.455 55.904 56.400 -0.069 0.000 1.217 63 E CB 0.141 29.801 29.700 -0.067 0.000 1.123 63 E HN 0.819 nan 8.360 nan 0.000 0.457 64 G N 1.057 109.902 108.800 0.075 0.000 2.602 64 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.310 64 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.310 64 G C 1.019 176.045 174.900 0.210 0.000 1.183 64 G CA 0.416 45.594 45.100 0.130 0.000 0.979 64 G HN 0.451 nan 8.290 nan 0.000 0.545 65 c N 1.751 120.430 118.600 0.132 0.000 2.673 65 c HA 0.350 4.919 4.570 -0.002 0.000 0.274 65 c C 1.688 175.851 174.090 0.121 0.000 1.276 65 c CA 0.430 56.843 56.329 0.140 0.000 1.701 65 c CB -1.223 41.337 42.510 0.083 0.000 1.836 65 c HN 0.532 nan 8.230 nan 0.000 0.596 66 N N 0.953 119.710 118.700 0.095 0.000 2.238 66 N HA 0.305 5.044 4.740 -0.002 0.000 0.222 66 N C 0.668 176.196 175.510 0.031 0.000 1.133 66 N CA 0.753 53.834 53.050 0.052 0.000 0.854 66 N CB 0.900 39.398 38.487 0.018 0.000 1.041 66 N HN 0.606 nan 8.380 nan 0.000 0.510 67 G N -1.020 107.823 108.800 0.071 0.000 2.408 67 G HA2 0.333 4.292 3.960 -0.002 0.000 0.682 67 G HA3 0.333 4.292 3.960 -0.002 0.000 0.682 67 G C -0.508 174.104 174.900 -0.481 0.000 1.303 67 G CA -0.531 44.546 45.100 -0.037 0.000 0.966 67 G HN 0.485 nan 8.290 nan 0.000 0.560 68 G N -1.699 106.693 108.800 -0.680 0.000 2.315 68 G HA2 0.623 4.582 3.960 -0.002 0.000 0.294 68 G HA3 0.623 4.582 3.960 -0.002 0.000 0.294 68 G C -1.570 172.947 174.900 -0.638 0.000 1.300 68 G CA -0.323 44.180 45.100 -0.995 0.000 0.843 68 G HN 1.307 nan 8.290 nan 0.000 0.527 69 L N 0.494 121.369 121.223 -0.581 0.000 2.362 69 L HA 0.394 4.733 4.340 -0.002 0.000 0.271 69 L C 1.266 177.881 176.870 -0.426 0.000 1.002 69 L CA -1.039 53.475 54.840 -0.544 0.000 0.818 69 L CB 2.054 43.538 42.059 -0.958 0.000 1.298 69 L HN 0.610 nan 8.230 nan 0.000 0.420 70 M N 0.420 119.774 119.600 -0.411 0.000 2.149 70 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 70 M C 1.308 176.960 176.300 -1.080 0.000 1.064 70 M CA 1.628 56.532 55.300 -0.659 0.000 1.102 70 M CB -0.453 31.794 32.600 -0.589 0.000 1.369 70 M HN 0.542 nan 8.290 nan 0.000 0.408 71 D N -1.069 118.850 120.400 -0.801 0.000 2.178 71 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 71 D C 1.928 177.878 176.300 -0.584 0.000 0.980 71 D CA 1.224 54.676 54.000 -0.914 0.000 0.842 71 D CB -0.238 40.151 40.800 -0.686 0.000 0.948 71 D HN 0.345 nan 8.370 nan 0.000 0.472 72 Y N 1.021 121.075 120.300 -0.410 0.000 2.242 72 Y HA 0.044 4.592 4.550 -0.004 0.000 0.291 72 Y C 2.439 178.244 175.900 -0.159 0.000 1.137 72 Y CA 0.157 58.125 58.100 -0.219 0.000 1.181 72 Y CB -1.099 37.245 38.460 -0.193 0.000 0.989 72 Y HN -0.086 nan 8.280 nan 0.000 0.527 73 A N -0.004 122.756 122.820 -0.100 0.000 1.877 73 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 73 A C 1.989 179.591 177.584 0.031 0.000 1.186 73 A CA 1.510 53.510 52.037 -0.062 0.000 0.620 73 A CB -1.198 17.692 19.000 -0.184 0.000 0.822 73 A HN 0.288 nan 8.150 nan 0.000 0.443 74 F N -0.147 119.761 119.950 -0.069 0.000 2.134 74 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 74 F C 2.523 178.369 175.800 0.077 0.000 1.097 74 F CA 1.468 59.441 58.000 -0.046 0.000 1.264 74 F CB -1.226 37.651 39.000 -0.205 0.000 1.001 74 F HN 0.276 nan 8.300 nan 0.000 0.479 75 Q N -0.374 119.573 119.800 0.245 0.000 2.124 75 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 75 Q C 2.156 178.263 176.000 0.178 0.000 0.977 75 Q CA 1.684 57.667 55.803 0.300 0.000 0.850 75 Q CB -0.897 28.019 28.738 0.296 0.000 0.901 75 Q HN 0.530 nan 8.270 nan 0.000 0.429 76 Y N -0.542 119.792 120.300 0.057 0.000 2.128 76 Y HA -0.203 4.345 4.550 -0.004 0.000 0.284 76 Y C 1.843 177.740 175.900 -0.005 0.000 1.154 76 Y CA 1.817 59.919 58.100 0.003 0.000 1.149 76 Y CB -0.429 38.017 38.460 -0.023 0.000 0.976 76 Y HN -0.011 nan 8.280 nan 0.000 0.505 77 V N 1.161 121.021 119.914 -0.089 0.000 2.343 77 V HA -0.346 3.773 4.120 -0.002 0.000 0.247 77 V C 2.479 178.473 176.094 -0.166 0.000 1.051 77 V CA 2.304 64.495 62.300 -0.182 0.000 1.036 77 V CB -0.900 30.965 31.823 0.069 0.000 0.654 77 V HN 0.536 nan 8.190 nan 0.000 0.451 78 Q N -0.133 119.646 119.800 -0.036 0.000 2.020 78 Q HA -0.259 4.080 4.340 -0.002 0.000 0.202 78 Q C 2.059 178.010 176.000 -0.081 0.000 0.982 78 Q CA 2.165 57.959 55.803 -0.016 0.000 0.838 78 Q CB -0.159 28.624 28.738 0.075 0.000 0.899 78 Q HN 0.612 nan 8.270 nan 0.000 0.423 79 D N 0.111 120.450 120.400 -0.100 0.000 2.123 79 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 79 D C 1.532 177.715 176.300 -0.196 0.000 0.992 79 D CA 1.333 55.264 54.000 -0.114 0.000 0.833 79 D CB -0.409 40.340 40.800 -0.084 0.000 0.954 79 D HN 0.279 nan 8.370 nan 0.000 0.455 80 N N -0.561 117.903 118.700 -0.393 0.000 2.416 80 N HA -0.026 4.713 4.740 -0.002 0.000 0.177 80 N C 1.081 176.413 175.510 -0.298 0.000 1.036 80 N CA 1.290 54.047 53.050 -0.489 0.000 0.901 80 N CB 0.252 38.082 38.487 -1.094 0.000 0.976 80 N HN 0.172 nan 8.380 nan 0.000 0.444 81 G N -1.943 106.733 108.800 -0.208 0.000 2.143 81 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.249 81 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.249 81 G C 0.307 175.190 174.900 -0.030 0.000 0.981 81 G CA 0.386 45.437 45.100 -0.082 0.000 0.665 81 G HN 0.851 nan 8.290 nan 0.000 0.528 82 G N -1.767 106.979 108.800 -0.090 0.000 2.328 82 G HA2 0.632 4.590 3.960 -0.002 0.000 0.295 82 G HA3 0.632 4.590 3.960 -0.002 0.000 0.295 82 G C -1.988 172.936 174.900 0.040 0.000 1.413 82 G CA 0.032 45.168 45.100 0.060 0.000 0.817 82 G HN 1.494 nan 8.290 nan 0.000 0.546 83 L N 0.286 121.646 121.223 0.228 0.000 2.526 83 L HA 0.651 4.989 4.340 -0.002 0.000 0.263 83 L C -1.258 175.817 176.870 0.342 0.000 0.943 83 L CA -0.691 54.325 54.840 0.293 0.000 0.859 83 L CB 2.184 44.349 42.059 0.177 0.000 1.313 83 L HN 0.553 nan 8.230 nan 0.000 0.406 84 D N 1.578 122.228 120.400 0.417 0.000 2.344 84 D HA 0.344 4.983 4.640 -0.002 0.000 0.244 84 D C -0.027 176.396 176.300 0.204 0.000 1.134 84 D CA 0.202 54.393 54.000 0.319 0.000 0.930 84 D CB 1.376 42.416 40.800 0.401 0.000 1.175 84 D HN 0.651 nan 8.370 nan 0.000 0.437 85 S N 0.399 116.207 115.700 0.180 0.000 2.584 85 S HA 0.003 4.471 4.470 -0.002 0.000 0.270 85 S C 1.166 175.831 174.600 0.107 0.000 1.346 85 S CA -0.483 57.793 58.200 0.126 0.000 1.018 85 S CB 1.429 64.704 63.200 0.126 0.000 0.899 85 S HN 0.443 nan 8.310 nan 0.000 0.542 86 E N 0.916 121.156 120.200 0.067 0.000 2.085 86 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 86 E C 1.903 178.548 176.600 0.075 0.000 0.994 86 E CA 1.957 58.389 56.400 0.054 0.000 0.801 86 E CB -0.305 29.414 29.700 0.031 0.000 0.743 86 E HN 0.880 nan 8.360 nan 0.000 0.453 87 E N -0.444 119.795 120.200 0.067 0.000 2.110 87 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 87 E C 1.821 178.433 176.600 0.019 0.000 0.988 87 E CA 1.522 57.952 56.400 0.050 0.000 0.804 87 E CB -0.141 29.591 29.700 0.053 0.000 0.745 87 E HN 0.372 nan 8.360 nan 0.000 0.458 88 S N -0.955 114.753 115.700 0.013 0.000 2.470 88 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 88 S C 0.602 175.168 174.600 -0.057 0.000 1.006 88 S CA 0.096 58.219 58.200 -0.128 0.000 0.934 88 S CB 0.142 63.233 63.200 -0.182 0.000 0.778 88 S HN 0.348 nan 8.310 nan 0.000 0.517 89 Y N 2.624 122.885 120.300 -0.064 0.000 2.513 89 Y HA 0.535 5.084 4.550 -0.002 0.000 0.341 89 Y C -3.169 172.736 175.900 0.007 0.000 1.075 89 Y CA -3.559 54.523 58.100 -0.030 0.000 1.190 89 Y CB 0.667 39.132 38.460 0.009 0.000 1.111 89 Y HN 0.101 nan 8.280 nan 0.000 0.644 90 P HA 0.052 nan 4.420 nan 0.000 0.272 90 P C -0.952 176.466 177.300 0.198 0.000 1.240 90 P CA 0.077 63.278 63.100 0.169 0.000 0.791 90 P CB 0.795 32.561 31.700 0.110 0.000 0.978 91 Y N 1.061 121.387 120.300 0.043 0.000 2.335 91 Y HA 0.114 4.662 4.550 -0.003 0.000 0.331 91 Y C 1.185 177.119 175.900 0.057 0.000 1.094 91 Y CA 0.407 58.526 58.100 0.032 0.000 1.253 91 Y CB 0.637 39.135 38.460 0.064 0.000 1.203 91 Y HN 0.461 nan 8.280 nan 0.000 0.508 92 E N 3.920 123.812 120.200 -0.513 0.000 2.514 92 E HA 0.290 4.639 4.350 -0.002 0.000 0.215 92 E C 0.659 176.936 176.600 -0.539 0.000 0.946 92 E CA 0.388 56.563 56.400 -0.376 0.000 1.038 92 E CB 0.465 30.064 29.700 -0.169 0.000 1.069 92 E HN 0.812 nan 8.360 nan 0.000 0.503 93 A N 1.408 123.567 122.820 -1.102 0.000 2.872 93 A HA -0.189 4.130 4.320 -0.002 0.000 0.273 93 A C 0.393 177.835 177.584 -0.237 0.000 1.442 93 A CA 1.548 53.204 52.037 -0.636 0.000 0.801 93 A CB -2.154 16.677 19.000 -0.283 0.000 1.031 93 A HN 0.256 nan 8.150 nan 0.000 0.582 94 T N -1.416 113.012 114.554 -0.209 0.000 2.889 94 T HA 0.477 4.825 4.350 -0.002 0.000 0.315 94 T C -0.937 173.728 174.700 -0.057 0.000 1.291 94 T CA 0.106 62.153 62.100 -0.089 0.000 1.028 94 T CB 1.459 70.284 68.868 -0.072 0.000 1.235 94 T HN 0.608 nan 8.240 nan 0.000 0.491 95 E N 2.294 122.484 120.200 -0.018 0.000 2.290 95 E HA 0.306 4.655 4.350 -0.002 0.000 0.277 95 E C -0.374 176.227 176.600 0.001 0.000 1.035 95 E CA -0.190 56.210 56.400 0.000 0.000 0.873 95 E CB 0.487 30.195 29.700 0.013 0.000 1.029 95 E HN 0.444 nan 8.360 nan 0.000 0.419 96 E N 1.781 121.990 120.200 0.015 0.000 2.431 96 E HA 0.315 4.664 4.350 -0.002 0.000 0.268 96 E C -0.839 175.788 176.600 0.045 0.000 0.953 96 E CA -0.860 55.557 56.400 0.029 0.000 0.810 96 E CB 1.547 31.272 29.700 0.042 0.000 1.369 96 E HN 0.315 nan 8.360 nan 0.000 0.440 97 S N 0.396 116.123 115.700 0.046 0.000 2.580 97 S HA 0.063 4.532 4.470 -0.002 0.000 0.274 97 S C 0.167 174.825 174.600 0.097 0.000 1.329 97 S CA -0.517 57.715 58.200 0.053 0.000 1.036 97 S CB 0.546 63.767 63.200 0.036 0.000 0.919 97 S HN 0.561 nan 8.310 nan 0.000 0.515 98 c N 3.464 122.128 118.600 0.107 0.000 2.633 98 c HA 0.170 4.739 4.570 -0.002 0.000 0.415 98 c C 0.937 175.129 174.090 0.171 0.000 1.393 98 c CA 0.066 56.503 56.329 0.179 0.000 1.700 98 c CB -1.409 41.191 42.510 0.150 0.000 2.541 98 c HN 0.871 nan 8.230 nan 0.000 0.603 99 K N 4.620 125.145 120.400 0.208 0.000 2.676 99 K HA 0.065 4.384 4.320 -0.002 0.000 0.205 99 K C -0.430 176.158 176.600 -0.020 0.000 1.084 99 K CA -0.350 55.911 56.287 -0.042 0.000 1.057 99 K CB 0.275 32.574 32.500 -0.335 0.000 0.791 99 K HN 0.773 nan 8.250 nan 0.000 0.484 100 Y N 2.584 122.998 120.300 0.189 0.000 2.810 100 Y HA -0.080 4.470 4.550 -0.001 0.000 0.332 100 Y C -0.098 175.881 175.900 0.131 0.000 1.243 100 Y CA 0.245 58.497 58.100 0.254 0.000 1.537 100 Y CB 0.213 38.851 38.460 0.296 0.000 1.265 100 Y HN 0.091 nan 8.280 nan 0.000 0.572 101 N N 8.454 126.830 118.700 -0.540 0.000 2.442 101 N HA 0.305 5.044 4.740 -0.002 0.000 0.274 101 N C -2.258 172.840 175.510 -0.687 0.000 1.002 101 N CA -2.413 50.390 53.050 -0.411 0.000 0.910 101 N CB 2.016 40.470 38.487 -0.054 0.000 1.244 101 N HN 0.338 nan 8.380 nan 0.000 0.492 102 P HA -0.145 nan 4.420 nan 0.000 0.222 102 P C 1.021 178.224 177.300 -0.161 0.000 1.147 102 P CA 0.951 63.876 63.100 -0.291 0.000 0.790 102 P CB 0.576 32.268 31.700 -0.013 0.000 0.780 103 K N -0.328 119.962 120.400 -0.183 0.000 2.211 103 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 103 K C 1.008 177.354 176.600 -0.424 0.000 1.047 103 K CA 1.293 57.395 56.287 -0.307 0.000 0.935 103 K CB -0.335 31.908 32.500 -0.428 0.000 0.728 103 K HN 0.139 nan 8.250 nan 0.000 0.452 104 Y N 0.243 120.482 120.300 -0.102 0.000 2.555 104 Y HA 0.212 4.761 4.550 -0.003 0.000 0.259 104 Y C 0.482 176.382 175.900 -0.000 0.000 1.179 104 Y CA -0.427 57.645 58.100 -0.046 0.000 1.230 104 Y CB 0.687 39.120 38.460 -0.045 0.000 1.146 104 Y HN -0.089 nan 8.280 nan 0.000 0.526 105 S N 0.902 116.657 115.700 0.092 0.000 2.537 105 S HA 0.183 4.652 4.470 -0.002 0.000 0.286 105 S C 0.978 175.647 174.600 0.115 0.000 1.299 105 S CA 0.005 58.303 58.200 0.163 0.000 1.067 105 S CB 0.591 63.913 63.200 0.204 0.000 0.864 105 S HN 0.319 nan 8.310 nan 0.000 0.494 106 V N 2.049 122.038 119.914 0.124 0.000 3.398 106 V HA 0.771 4.890 4.120 -0.002 0.000 0.298 106 V C 0.220 176.358 176.094 0.074 0.000 1.496 106 V CA 0.272 62.624 62.300 0.086 0.000 1.044 106 V CB -0.615 31.260 31.823 0.087 0.000 0.880 106 V HN 0.907 nan 8.190 nan 0.000 0.443 107 A N 1.655 124.527 122.820 0.087 0.000 2.594 107 A HA 0.878 5.197 4.320 -0.002 0.000 0.291 107 A C -0.964 176.658 177.584 0.063 0.000 1.105 107 A CA -0.251 51.826 52.037 0.067 0.000 0.694 107 A CB 1.772 20.816 19.000 0.073 0.000 1.291 107 A HN 0.578 nan 8.150 nan 0.000 0.410 108 N N 0.052 118.776 118.700 0.040 0.000 2.732 108 N HA 0.689 5.428 4.740 -0.002 0.000 0.259 108 N C -2.046 173.477 175.510 0.022 0.000 1.402 108 N CA -0.189 52.876 53.050 0.025 0.000 0.829 108 N CB 2.190 40.685 38.487 0.014 0.000 1.495 108 N HN 0.746 nan 8.380 nan 0.000 0.511 109 D N -2.026 118.386 120.400 0.019 0.000 2.736 109 D HA 0.363 5.001 4.640 -0.002 0.000 0.223 109 D C -0.319 175.992 176.300 0.018 0.000 1.231 109 D CA -0.830 53.181 54.000 0.019 0.000 0.818 109 D CB 1.616 42.433 40.800 0.028 0.000 1.587 109 D HN 0.121 nan 8.370 nan 0.000 0.463 110 V N 0.688 120.604 119.914 0.003 0.000 2.825 110 V HA 0.565 4.684 4.120 -0.002 0.000 0.246 110 V C 1.292 177.373 176.094 -0.021 0.000 1.068 110 V CA 1.227 63.521 62.300 -0.011 0.000 1.088 110 V CB -0.341 31.468 31.823 -0.022 0.000 0.733 110 V HN 0.882 nan 8.190 nan 0.000 0.468 111 G N -0.224 108.565 108.800 -0.019 0.000 2.500 111 G HA2 0.557 4.516 3.960 -0.002 0.000 0.299 111 G HA3 0.557 4.516 3.960 -0.002 0.000 0.299 111 G C -1.780 173.123 174.900 0.004 0.000 1.242 111 G CA -0.099 44.951 45.100 -0.084 0.000 0.859 111 G HN 0.301 nan 8.290 nan 0.000 0.481 112 F N -1.923 117.952 119.950 -0.125 0.000 2.693 112 F HA 0.771 5.295 4.527 -0.005 0.000 0.309 112 F C -1.211 174.425 175.800 -0.272 0.000 1.129 112 F CA -1.418 56.438 58.000 -0.241 0.000 0.948 112 F CB 1.639 40.580 39.000 -0.098 0.000 1.315 112 F HN 0.426 nan 8.300 nan 0.000 0.447 113 V N 1.659 121.375 119.914 -0.330 0.000 2.448 113 V HA 0.368 4.487 4.120 -0.002 0.000 0.295 113 V C -1.093 174.871 176.094 -0.216 0.000 1.025 113 V CA -0.547 61.511 62.300 -0.405 0.000 0.859 113 V CB 1.525 32.888 31.823 -0.766 0.000 0.988 113 V HN 0.691 nan 8.190 nan 0.000 0.431 114 D N 4.397 124.780 120.400 -0.027 0.000 2.249 114 D HA 0.456 5.095 4.640 -0.002 0.000 0.246 114 D C -0.029 176.285 176.300 0.023 0.000 1.114 114 D CA 0.052 54.074 54.000 0.037 0.000 0.854 114 D CB 1.664 42.507 40.800 0.073 0.000 1.132 114 D HN 0.351 nan 8.370 nan 0.000 0.461 115 I N 3.722 124.325 120.570 0.054 0.000 2.428 115 I HA 0.164 4.332 4.170 -0.002 0.000 0.289 115 I C -1.807 174.340 176.117 0.050 0.000 1.019 115 I CA -1.787 59.560 61.300 0.079 0.000 1.351 115 I CB 0.715 38.784 38.000 0.115 0.000 1.412 115 I HN 0.071 nan 8.210 nan 0.000 0.513 116 P HA -0.032 nan 4.420 nan 0.000 0.266 116 P C -0.774 176.546 177.300 0.033 0.000 1.193 116 P CA -0.061 63.061 63.100 0.038 0.000 0.770 116 P CB 0.312 32.037 31.700 0.042 0.000 0.836 117 K N 2.318 122.733 120.400 0.025 0.000 3.006 117 K HA 0.091 4.410 4.320 -0.002 0.000 0.265 117 K C -0.145 176.474 176.600 0.032 0.000 1.279 117 K CA 0.162 56.461 56.287 0.019 0.000 1.229 117 K CB -0.315 32.192 32.500 0.012 0.000 1.555 117 K HN 0.439 nan 8.250 nan 0.000 0.300 118 Q N -0.480 119.345 119.800 0.043 0.000 2.345 118 Q HA 0.149 4.488 4.340 -0.002 0.000 0.275 118 Q C -0.038 176.017 176.000 0.091 0.000 1.063 118 Q CA -0.534 55.307 55.803 0.064 0.000 0.819 118 Q CB 1.920 30.694 28.738 0.059 0.000 1.356 118 Q HN 0.141 nan 8.270 nan 0.000 0.418 119 E N 1.155 121.439 120.200 0.140 0.000 2.204 119 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 119 E C 1.203 177.949 176.600 0.243 0.000 0.989 119 E CA 0.809 57.366 56.400 0.262 0.000 0.824 119 E CB 0.272 30.188 29.700 0.361 0.000 0.756 119 E HN 0.431 nan 8.360 nan 0.000 0.477 120 K N 0.945 121.425 120.400 0.132 0.000 2.026 120 K HA -0.166 4.152 4.320 -0.002 0.000 0.208 120 K C 2.124 178.782 176.600 0.097 0.000 1.048 120 K CA 1.312 57.650 56.287 0.084 0.000 0.929 120 K CB -0.099 32.431 32.500 0.050 0.000 0.713 120 K HN 0.066 nan 8.250 nan 0.000 0.439 121 A N 1.215 124.091 122.820 0.094 0.000 1.930 121 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 121 A C 2.024 179.676 177.584 0.113 0.000 1.175 121 A CA 1.159 53.252 52.037 0.092 0.000 0.627 121 A CB -0.555 18.491 19.000 0.077 0.000 0.815 121 A HN 0.393 nan 8.150 nan 0.000 0.443 122 L N -0.644 120.645 121.223 0.111 0.000 2.046 122 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 122 L C 2.445 179.444 176.870 0.214 0.000 1.077 122 L CA 2.475 57.360 54.840 0.074 0.000 0.747 122 L CB -0.508 41.467 42.059 -0.139 0.000 0.896 122 L HN 0.527 nan 8.230 nan 0.000 0.432 123 M N -0.800 119.012 119.600 0.353 0.000 2.086 123 M HA -0.284 4.195 4.480 -0.002 0.000 0.261 123 M C 2.396 178.813 176.300 0.195 0.000 1.067 123 M CA 2.109 57.576 55.300 0.279 0.000 1.116 123 M CB -0.205 32.366 32.600 -0.048 0.000 1.348 123 M HN 0.294 nan 8.290 nan 0.000 0.407 124 K N -0.040 120.443 120.400 0.139 0.000 2.063 124 K HA -0.186 4.132 4.320 -0.002 0.000 0.208 124 K C 1.752 178.442 176.600 0.150 0.000 1.048 124 K CA 1.672 58.037 56.287 0.129 0.000 0.928 124 K CB -0.200 32.358 32.500 0.096 0.000 0.713 124 K HN 0.451 nan 8.250 nan 0.000 0.442 125 A N 0.422 123.328 122.820 0.143 0.000 1.898 125 A HA -0.089 4.229 4.320 -0.002 0.000 0.216 125 A C 2.226 179.881 177.584 0.118 0.000 1.181 125 A CA 1.536 53.625 52.037 0.085 0.000 0.620 125 A CB -0.567 18.494 19.000 0.101 0.000 0.819 125 A HN 0.172 nan 8.150 nan 0.000 0.442 126 V N -0.042 120.027 119.914 0.259 0.000 2.343 126 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 126 V C 3.047 179.468 176.094 0.544 0.000 1.051 126 V CA 1.937 64.490 62.300 0.422 0.000 1.036 126 V CB -1.241 30.938 31.823 0.592 0.000 0.654 126 V HN 0.608 nan 8.190 nan 0.000 0.451 127 A N 0.507 123.602 122.820 0.459 0.000 1.933 127 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 127 A C 2.372 180.160 177.584 0.339 0.000 1.175 127 A CA 2.550 54.800 52.037 0.354 0.000 0.628 127 A CB -0.659 18.526 19.000 0.308 0.000 0.814 127 A HN 0.646 nan 8.150 nan 0.000 0.444 128 T N -5.240 109.465 114.554 0.252 0.000 3.001 128 T HA 0.309 4.657 4.350 -0.002 0.000 0.251 128 T C 1.262 176.008 174.700 0.076 0.000 1.040 128 T CA 0.840 63.040 62.100 0.167 0.000 0.985 128 T CB 0.473 69.401 68.868 0.099 0.000 1.011 128 T HN 0.032 nan 8.240 nan 0.000 0.509 129 V N 0.451 120.346 119.914 -0.032 0.000 2.854 129 V HA 0.677 4.796 4.120 -0.002 0.000 0.236 129 V C 1.469 177.290 176.094 -0.455 0.000 1.157 129 V CA 0.846 62.977 62.300 -0.282 0.000 1.187 129 V CB 0.179 31.626 31.823 -0.626 0.000 0.949 129 V HN 0.900 nan 8.190 nan 0.000 0.488 130 G N -0.211 108.225 108.800 -0.606 0.000 2.340 130 G HA2 0.116 4.075 3.960 -0.002 0.000 0.282 130 G HA3 0.116 4.075 3.960 -0.002 0.000 0.282 130 G C -3.319 171.173 174.900 -0.679 0.000 1.312 130 G CA -0.779 43.526 45.100 -1.325 0.000 0.942 130 G HN 0.086 nan 8.290 nan 0.000 0.495 131 P HA 0.395 nan 4.420 nan 0.000 0.265 131 P C -0.243 177.051 177.300 -0.011 0.000 1.193 131 P CA 0.068 63.123 63.100 -0.076 0.000 0.765 131 P CB 0.417 32.126 31.700 0.014 0.000 0.823 132 I N 1.859 122.468 120.570 0.065 0.000 2.433 132 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 132 I C 0.444 176.613 176.117 0.087 0.000 1.001 132 I CA -0.537 60.819 61.300 0.092 0.000 1.119 132 I CB 1.446 39.495 38.000 0.081 0.000 1.289 132 I HN 0.179 nan 8.210 nan 0.000 0.438 133 S N 5.207 120.987 115.700 0.134 0.000 2.531 133 S HA 0.508 4.977 4.470 -0.002 0.000 0.279 133 S C 0.106 174.711 174.600 0.009 0.000 1.305 133 S CA -0.483 57.765 58.200 0.080 0.000 1.058 133 S CB 0.933 64.220 63.200 0.145 0.000 0.899 133 S HN 0.510 nan 8.310 nan 0.000 0.493 134 V N -0.322 119.556 119.914 -0.060 0.000 3.181 134 V HA 1.044 5.162 4.120 -0.002 0.000 0.308 134 V C -0.655 175.357 176.094 -0.137 0.000 1.214 134 V CA -1.248 60.990 62.300 -0.103 0.000 1.053 134 V CB 1.571 33.310 31.823 -0.140 0.000 1.069 134 V HN 0.925 nan 8.190 nan 0.000 0.441 135 A N 2.329 125.066 122.820 -0.138 0.000 2.401 135 A HA 1.007 5.326 4.320 -0.002 0.000 0.310 135 A C -0.662 176.838 177.584 -0.139 0.000 1.075 135 A CA -0.473 51.474 52.037 -0.151 0.000 0.746 135 A CB 1.517 20.436 19.000 -0.135 0.000 1.277 135 A HN 2.052 nan 8.150 nan 0.000 0.425 136 I N -1.836 118.644 120.570 -0.150 0.000 3.174 136 I HA 0.664 4.833 4.170 -0.002 0.000 0.313 136 I C -0.981 175.044 176.117 -0.153 0.000 1.155 136 I CA -0.913 60.293 61.300 -0.157 0.000 0.977 136 I CB 2.101 39.977 38.000 -0.206 0.000 1.248 136 I HN 0.439 nan 8.210 nan 0.000 0.453 137 D N 2.516 122.826 120.400 -0.150 0.000 2.374 137 D HA 0.502 5.141 4.640 -0.002 0.000 0.240 137 D C 0.383 176.554 176.300 -0.216 0.000 1.229 137 D CA -0.057 53.874 54.000 -0.114 0.000 0.895 137 D CB 1.431 42.217 40.800 -0.024 0.000 1.046 137 D HN 0.738 nan 8.370 nan 0.000 0.498 138 A N 2.927 125.574 122.820 -0.289 0.000 2.430 138 A HA 0.360 4.679 4.320 -0.002 0.000 0.243 138 A C 1.405 178.903 177.584 -0.142 0.000 1.254 138 A CA 0.014 51.724 52.037 -0.546 0.000 0.914 138 A CB 0.257 18.870 19.000 -0.646 0.000 0.998 138 A HN 0.515 nan 8.150 nan 0.000 0.515 139 G N 0.316 109.031 108.800 -0.140 0.000 3.574 139 G HA2 0.405 4.364 3.960 -0.002 0.000 0.262 139 G HA3 0.405 4.364 3.960 -0.002 0.000 0.262 139 G C -0.105 174.552 174.900 -0.406 0.000 1.231 139 G CA -0.096 44.875 45.100 -0.214 0.000 1.608 139 G HN 0.522 nan 8.290 nan 0.000 0.628 140 H N -0.861 118.279 119.070 0.117 0.000 2.806 140 H HA 0.190 4.744 4.556 -0.002 0.000 0.367 140 H C 0.316 175.796 175.328 0.252 0.000 1.136 140 H CA -0.619 55.536 56.048 0.178 0.000 1.178 140 H CB 2.312 32.203 29.762 0.216 0.000 1.718 140 H HN 0.316 nan 8.280 nan 0.000 0.540 141 E N 1.388 121.797 120.200 0.349 0.000 2.118 141 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 141 E C 1.647 178.538 176.600 0.485 0.000 0.992 141 E CA 1.881 58.499 56.400 0.363 0.000 0.804 141 E CB 0.309 30.227 29.700 0.363 0.000 0.741 141 E HN 0.635 nan 8.360 nan 0.000 0.458 142 S N -0.209 115.792 115.700 0.500 0.000 2.400 142 S HA -0.206 4.263 4.470 -0.002 0.000 0.232 142 S C 1.849 176.849 174.600 0.667 0.000 1.025 142 S CA 1.034 59.573 58.200 0.564 0.000 0.993 142 S CB -0.543 62.971 63.200 0.525 0.000 0.808 142 S HN 0.392 nan 8.310 nan 0.000 0.478 143 F N 2.146 122.353 119.950 0.429 0.000 2.187 143 F HA 0.270 4.796 4.527 -0.001 0.000 0.295 143 F C 1.948 178.010 175.800 0.436 0.000 1.091 143 F CA 0.665 58.767 58.000 0.170 0.000 1.308 143 F CB -0.300 38.707 39.000 0.011 0.000 1.030 143 F HN 0.103 nan 8.300 nan 0.000 0.487 144 L N -1.065 120.402 121.223 0.407 0.000 2.079 144 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 144 L C 1.521 178.408 176.870 0.029 0.000 1.081 144 L CA 1.257 56.182 54.840 0.143 0.000 0.752 144 L CB -0.651 41.219 42.059 -0.314 0.000 0.896 144 L HN 0.082 nan 8.230 nan 0.000 0.433 145 F N -2.315 117.798 119.950 0.271 0.000 2.641 145 F HA 0.124 4.650 4.527 -0.002 0.000 0.302 145 F C 0.718 176.529 175.800 0.018 0.000 1.098 145 F CA -1.220 56.855 58.000 0.125 0.000 1.318 145 F CB -0.745 38.316 39.000 0.100 0.000 1.035 145 F HN -0.087 nan 8.300 nan 0.000 0.551 146 Y N 2.139 122.428 120.300 -0.017 0.000 2.810 146 Y HA -0.010 4.539 4.550 -0.002 0.000 0.332 146 Y C 0.983 176.641 175.900 -0.404 0.000 1.243 146 Y CA 0.257 58.235 58.100 -0.203 0.000 1.537 146 Y CB 0.546 38.739 38.460 -0.445 0.000 1.265 146 Y HN 0.094 nan 8.280 nan 0.000 0.572 147 K N 3.625 123.382 120.400 -1.071 0.000 2.412 147 K HA 0.157 4.476 4.320 -0.002 0.000 0.201 147 K C -0.587 175.401 176.600 -1.020 0.000 1.275 147 K CA 0.554 56.330 56.287 -0.852 0.000 0.910 147 K CB 0.626 32.881 32.500 -0.407 0.000 1.346 147 K HN 0.827 nan 8.250 nan 0.000 0.490 148 E N -0.963 118.622 120.200 -1.026 0.000 2.439 148 E HA 0.494 4.843 4.350 -0.002 0.000 0.279 148 E C -0.337 176.125 176.600 -0.229 0.000 1.077 148 E CA -0.874 55.198 56.400 -0.547 0.000 0.849 148 E CB 1.376 30.908 29.700 -0.280 0.000 1.408 148 E HN 0.107 nan 8.360 nan 0.000 0.457 149 G N 0.167 108.948 108.800 -0.032 0.000 2.681 149 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.220 149 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.220 149 G C -0.625 174.391 174.900 0.193 0.000 1.353 149 G CA -0.356 44.773 45.100 0.049 0.000 0.872 149 G HN 0.608 nan 8.290 nan 0.000 0.557 150 I N 0.705 121.370 120.570 0.159 0.000 2.325 150 I HA 0.274 4.442 4.170 -0.002 0.000 0.291 150 I C 0.272 176.587 176.117 0.330 0.000 1.019 150 I CA -0.534 60.892 61.300 0.210 0.000 1.302 150 I CB 1.130 39.225 38.000 0.158 0.000 1.401 150 I HN 0.517 nan 8.210 nan 0.000 0.485 151 Y N 8.173 128.623 120.300 0.250 0.000 2.496 151 Y HA 0.259 4.807 4.550 -0.003 0.000 0.334 151 Y C -1.094 175.035 175.900 0.381 0.000 1.080 151 Y CA -0.145 58.127 58.100 0.286 0.000 1.355 151 Y CB 0.359 38.892 38.460 0.122 0.000 1.193 151 Y HN 0.412 nan 8.280 nan 0.000 0.523 152 F N 5.670 125.378 119.950 -0.403 0.000 2.573 152 F HA 0.471 4.997 4.527 -0.002 0.000 0.316 152 F C -1.294 174.244 175.800 -0.437 0.000 1.148 152 F CA -0.495 57.280 58.000 -0.375 0.000 0.940 152 F CB 1.384 40.193 39.000 -0.318 0.000 1.214 152 F HN 0.366 nan 8.300 nan 0.000 0.448 153 S N 3.353 118.634 115.700 -0.699 0.000 2.502 153 S HA 0.366 4.835 4.470 -0.002 0.000 0.304 153 S C 0.487 174.771 174.600 -0.527 0.000 1.097 153 S CA -0.405 57.506 58.200 -0.482 0.000 1.045 153 S CB 1.656 64.650 63.200 -0.344 0.000 1.019 153 S HN 0.730 nan 8.310 nan 0.000 0.481 154 S N 3.003 118.557 115.700 -0.243 0.000 2.419 154 S HA -0.070 4.398 4.470 -0.002 0.000 0.235 154 S C 0.626 175.151 174.600 -0.125 0.000 1.019 154 S CA 1.070 59.213 58.200 -0.095 0.000 0.982 154 S CB -0.153 63.085 63.200 0.063 0.000 0.789 154 S HN 0.781 nan 8.310 nan 0.000 0.490 155 D N 0.046 120.320 120.400 -0.210 0.000 2.368 155 D HA 0.198 4.837 4.640 -0.002 0.000 0.218 155 D C -0.039 176.047 176.300 -0.357 0.000 1.112 155 D CA -0.063 53.817 54.000 -0.200 0.000 0.834 155 D CB -0.097 40.632 40.800 -0.119 0.000 0.953 155 D HN 0.237 nan 8.370 nan 0.000 0.505 156 c N 0.937 119.275 118.600 -0.437 0.000 2.644 156 c HA 0.282 4.851 4.570 -0.002 0.000 0.417 156 c C 0.974 174.953 174.090 -0.185 0.000 1.304 156 c CA -0.038 56.053 56.329 -0.397 0.000 2.035 156 c CB 0.176 42.313 42.510 -0.622 0.000 2.673 156 c HN 0.156 nan 8.230 nan 0.000 0.602 157 S N 2.377 118.046 115.700 -0.052 0.000 2.508 157 S HA 0.306 4.775 4.470 -0.002 0.000 0.284 157 S C 0.743 175.305 174.600 -0.062 0.000 1.192 157 S CA -0.443 57.740 58.200 -0.028 0.000 1.070 157 S CB 1.245 64.457 63.200 0.020 0.000 1.004 157 S HN 0.842 nan 8.310 nan 0.000 0.493 158 S N 2.484 118.160 115.700 -0.040 0.000 2.548 158 S HA 0.032 4.500 4.470 -0.002 0.000 0.215 158 S C 1.622 176.209 174.600 -0.023 0.000 0.976 158 S CA 0.456 58.638 58.200 -0.030 0.000 0.908 158 S CB 0.127 63.328 63.200 0.001 0.000 0.781 158 S HN 0.819 nan 8.310 nan 0.000 0.519 159 S N 1.263 116.952 115.700 -0.019 0.000 2.591 159 S HA 0.085 4.554 4.470 -0.002 0.000 0.235 159 S C 0.971 175.556 174.600 -0.025 0.000 1.074 159 S CA -0.027 58.163 58.200 -0.017 0.000 0.925 159 S CB -0.393 62.803 63.200 -0.008 0.000 0.818 159 S HN 0.343 nan 8.310 nan 0.000 0.535 160 S N 3.120 118.806 115.700 -0.023 0.000 2.485 160 S HA 0.589 5.058 4.470 -0.002 0.000 0.312 160 S C -0.221 174.355 174.600 -0.040 0.000 1.102 160 S CA -0.887 57.296 58.200 -0.029 0.000 1.066 160 S CB -0.418 62.769 63.200 -0.021 0.000 1.102 160 S HN 0.433 nan 8.310 nan 0.000 0.519 161 L N 3.257 124.449 121.223 -0.051 0.000 2.379 161 L HA 0.549 4.888 4.340 -0.002 0.000 0.269 161 L C 0.546 177.382 176.870 -0.056 0.000 1.084 161 L CA -0.761 54.041 54.840 -0.064 0.000 0.802 161 L CB 0.777 42.790 42.059 -0.077 0.000 1.175 161 L HN 0.873 nan 8.230 nan 0.000 0.448 162 N N -0.910 117.761 118.700 -0.048 0.000 2.073 162 N HA 0.111 4.850 4.740 -0.002 0.000 0.227 162 N C -0.555 174.992 175.510 0.061 0.000 1.367 162 N CA -0.529 52.512 53.050 -0.015 0.000 0.775 162 N CB 0.179 38.647 38.487 -0.031 0.000 1.234 162 N HN 0.661 nan 8.380 nan 0.000 0.512 163 H N 0.257 119.256 119.070 -0.119 0.000 3.154 163 H HA 0.697 5.251 4.556 -0.002 0.000 0.330 163 H C -1.553 173.676 175.328 -0.165 0.000 1.033 163 H CA -0.574 55.394 56.048 -0.133 0.000 1.393 163 H CB 1.200 30.852 29.762 -0.184 0.000 1.951 163 H HN 0.327 nan 8.280 nan 0.000 0.466 164 A N 5.327 127.814 122.820 -0.554 0.000 2.316 164 A HA 0.777 5.096 4.320 -0.002 0.000 0.284 164 A C -0.471 176.764 177.584 -0.583 0.000 1.115 164 A CA -0.290 51.489 52.037 -0.429 0.000 0.812 164 A CB 0.446 19.292 19.000 -0.257 0.000 1.064 164 A HN 0.726 nan 8.150 nan 0.000 0.489 165 M N 0.062 119.458 119.600 -0.340 0.000 3.079 165 M HA 0.513 4.991 4.480 -0.002 0.000 0.277 165 M C -1.786 174.435 176.300 -0.132 0.000 1.317 165 M CA -0.603 54.536 55.300 -0.268 0.000 0.793 165 M CB 1.887 34.355 32.600 -0.220 0.000 1.690 165 M HN 0.502 nan 8.290 nan 0.000 0.451 166 L N 1.027 122.211 121.223 -0.066 0.000 2.404 166 L HA 0.568 4.907 4.340 -0.002 0.000 0.272 166 L C -1.436 175.484 176.870 0.084 0.000 0.980 166 L CA -0.486 54.363 54.840 0.014 0.000 0.836 166 L CB 1.888 43.968 42.059 0.034 0.000 1.238 166 L HN 0.424 nan 8.230 nan 0.000 0.408 167 V N 5.952 125.919 119.914 0.089 0.000 2.427 167 V HA 0.138 4.257 4.120 -0.002 0.000 0.268 167 V C 0.984 177.234 176.094 0.259 0.000 1.046 167 V CA 0.282 62.686 62.300 0.173 0.000 0.970 167 V CB 1.171 33.046 31.823 0.087 0.000 1.001 167 V HN 0.682 nan 8.190 nan 0.000 0.476 168 V N 2.116 122.229 119.914 0.331 0.000 3.578 168 V HA 0.810 4.928 4.120 -0.002 0.000 0.290 168 V C 0.676 176.990 176.094 0.365 0.000 1.376 168 V CA 0.791 63.319 62.300 0.380 0.000 1.083 168 V CB -0.180 31.855 31.823 0.353 0.000 0.911 168 V HN 1.002 nan 8.190 nan 0.000 0.433 169 G N -0.030 108.969 108.800 0.331 0.000 2.336 169 G HA2 0.515 4.474 3.960 -0.002 0.000 0.286 169 G HA3 0.515 4.474 3.960 -0.002 0.000 0.286 169 G C -1.546 173.530 174.900 0.293 0.000 1.269 169 G CA -0.055 45.126 45.100 0.136 0.000 0.873 169 G HN 1.089 nan 8.290 nan 0.000 0.494 170 Y N -2.417 117.903 120.300 0.033 0.000 2.713 170 Y HA 0.865 5.414 4.550 -0.002 0.000 0.335 170 Y C 0.158 175.796 175.900 -0.437 0.000 1.222 170 Y CA -0.579 57.407 58.100 -0.190 0.000 1.061 170 Y CB 1.049 39.340 38.460 -0.281 0.000 1.314 170 Y HN 1.884 nan 8.280 nan 0.000 0.453 171 G N 0.325 108.716 108.800 -0.681 0.000 2.494 171 G HA2 0.590 4.549 3.960 -0.002 0.000 0.308 171 G HA3 0.590 4.549 3.960 -0.002 0.000 0.308 171 G C -2.180 172.383 174.900 -0.561 0.000 1.263 171 G CA -0.383 44.347 45.100 -0.617 0.000 0.840 171 G HN 1.267 nan 8.290 nan 0.000 0.479 172 F N -1.114 118.644 119.950 -0.321 0.000 2.645 172 F HA 0.850 5.376 4.527 -0.002 0.000 0.310 172 F C -1.041 174.856 175.800 0.161 0.000 1.102 172 F CA -1.723 56.247 58.000 -0.050 0.000 0.952 172 F CB 1.137 40.095 39.000 -0.070 0.000 1.326 172 F HN 0.421 nan 8.300 nan 0.000 0.456 173 I N 1.835 122.540 120.570 0.225 0.000 2.676 173 I HA 0.398 4.567 4.170 -0.002 0.000 0.309 173 I C 0.511 176.704 176.117 0.127 0.000 0.990 173 I CA -0.597 60.761 61.300 0.096 0.000 1.168 173 I CB 1.629 39.693 38.000 0.106 0.000 1.343 173 I HN 0.800 nan 8.210 nan 0.000 0.482 181 K N 1.111 121.556 120.400 0.075 0.000 2.098 181 K HA 0.621 4.940 4.320 -0.002 0.000 0.258 181 K C -1.068 175.562 176.600 0.050 0.000 0.973 181 K CA -0.735 55.556 56.287 0.007 0.000 0.898 181 K CB 1.029 33.444 32.500 -0.142 0.000 1.057 181 K HN 0.206 nan 8.250 nan 0.000 0.447 182 Y N -2.083 118.175 120.300 -0.070 0.000 2.597 182 Y HA 0.512 5.061 4.550 -0.002 0.000 0.340 182 Y C -1.669 174.173 175.900 -0.098 0.000 1.097 182 Y CA -1.636 56.442 58.100 -0.037 0.000 1.037 182 Y CB 0.613 39.129 38.460 0.094 0.000 1.305 182 Y HN 0.511 nan 8.280 nan 0.000 0.463 183 W N 3.008 124.535 121.300 0.379 0.000 2.376 183 W HA 0.583 5.243 4.660 -0.001 0.000 0.322 183 W C -0.941 175.845 176.519 0.444 0.000 1.160 183 W CA -0.790 56.757 57.345 0.337 0.000 1.218 183 W CB 1.577 31.193 29.460 0.260 0.000 1.205 183 W HN 0.500 nan 8.180 nan 0.000 0.559 184 L N 4.819 126.421 121.223 0.632 0.000 2.257 184 L HA 0.585 4.924 4.340 -0.002 0.000 0.290 184 L C -0.756 176.380 176.870 0.444 0.000 1.044 184 L CA -0.565 54.569 54.840 0.490 0.000 0.810 184 L CB 0.463 42.741 42.059 0.365 0.000 1.193 184 L HN 0.203 nan 8.230 nan 0.000 0.425 185 V N 4.922 125.088 119.914 0.420 0.000 2.531 185 V HA 0.431 4.550 4.120 -0.002 0.000 0.301 185 V C -0.106 176.159 176.094 0.286 0.000 1.034 185 V CA -1.000 61.492 62.300 0.320 0.000 0.865 185 V CB 1.546 33.511 31.823 0.236 0.000 0.995 185 V HN 0.658 nan 8.190 nan 0.000 0.424 186 K N 3.631 124.115 120.400 0.140 0.000 2.258 186 K HA 0.319 4.637 4.320 -0.002 0.000 0.284 186 K C -0.239 176.210 176.600 -0.251 0.000 1.051 186 K CA -0.328 55.809 56.287 -0.250 0.000 0.923 186 K CB 0.671 33.090 32.500 -0.135 0.000 1.046 186 K HN 0.736 nan 8.250 nan 0.000 0.474 187 N N 0.488 118.979 118.700 -0.349 0.000 2.491 187 N HA 0.211 4.949 4.740 -0.002 0.000 0.279 187 N C -0.622 174.620 175.510 -0.447 0.000 1.236 187 N CA -0.403 52.367 53.050 -0.466 0.000 0.982 187 N CB 1.400 39.439 38.487 -0.748 0.000 1.194 187 N HN 0.545 nan 8.380 nan 0.000 0.582 188 S N -0.538 114.820 115.700 -0.570 0.000 2.751 188 S HA 0.285 4.754 4.470 -0.002 0.000 0.247 188 S C -0.513 173.907 174.600 -0.301 0.000 1.103 188 S CA -0.665 57.228 58.200 -0.512 0.000 1.090 188 S CB -0.469 62.273 63.200 -0.763 0.000 0.928 188 S HN 0.519 nan 8.310 nan 0.000 0.502 189 W N 2.218 123.299 121.300 -0.365 0.000 2.862 189 W HA 0.618 5.276 4.660 -0.003 0.000 0.426 189 W C 1.053 177.486 176.519 -0.144 0.000 0.950 189 W CA -0.545 56.605 57.345 -0.325 0.000 2.150 189 W CB -0.352 28.779 29.460 -0.548 0.000 1.161 189 W HN 0.726 nan 8.180 nan 0.000 0.696 190 G N 0.829 109.671 108.800 0.071 0.000 2.781 190 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.683 190 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.683 190 G C 0.474 175.457 174.900 0.138 0.000 1.390 190 G CA -0.134 45.017 45.100 0.085 0.000 0.850 190 G HN 0.210 nan 8.290 nan 0.000 0.557 191 E N -0.312 119.958 120.200 0.118 0.000 2.427 191 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 191 E C 1.961 178.651 176.600 0.149 0.000 1.028 191 E CA 1.009 57.490 56.400 0.136 0.000 0.864 191 E CB 0.048 29.815 29.700 0.112 0.000 0.813 191 E HN 0.508 nan 8.360 nan 0.000 0.514 192 E N -0.299 119.990 120.200 0.149 0.000 2.285 192 E HA -0.110 4.238 4.350 -0.002 0.000 0.194 192 E C 0.167 176.865 176.600 0.163 0.000 0.997 192 E CA 0.216 56.691 56.400 0.126 0.000 0.845 192 E CB -0.227 29.534 29.700 0.102 0.000 0.782 192 E HN 0.253 nan 8.360 nan 0.000 0.491 193 W N 2.126 123.461 121.300 0.058 0.000 2.238 193 W HA 0.340 5.000 4.660 -0.001 0.000 0.321 193 W C 1.218 177.786 176.519 0.081 0.000 1.293 193 W CA 1.430 58.821 57.345 0.077 0.000 1.204 193 W CB 0.464 30.015 29.460 0.153 0.000 1.167 193 W HN 0.319 nan 8.180 nan 0.000 0.553 194 G N 4.638 112.900 108.800 -0.896 0.000 2.566 194 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.280 194 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.280 194 G C -0.236 174.486 174.900 -0.297 0.000 1.225 194 G CA 0.472 45.064 45.100 -0.848 0.000 0.966 194 G HN 0.691 nan 8.290 nan 0.000 0.560 195 M N 2.115 121.678 119.600 -0.062 0.000 2.589 195 M HA 0.443 4.921 4.480 -0.002 0.000 0.340 195 M C 1.289 177.685 176.300 0.160 0.000 1.308 195 M CA 0.866 56.182 55.300 0.026 0.000 1.332 195 M CB 0.426 33.065 32.600 0.065 0.000 1.219 195 M HN 2.099 nan 8.290 nan 0.000 0.467 196 G N 1.274 110.149 108.800 0.125 0.000 2.225 196 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.267 196 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.267 196 G C 0.756 175.838 174.900 0.303 0.000 1.024 196 G CA 0.528 45.747 45.100 0.199 0.000 0.784 196 G HN 1.184 nan 8.290 nan 0.000 0.507 197 G N -2.941 106.023 108.800 0.273 0.000 2.176 197 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.232 197 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.232 197 G C 0.203 175.173 174.900 0.117 0.000 0.986 197 G CA 0.611 45.853 45.100 0.236 0.000 0.643 197 G HN 1.262 nan 8.290 nan 0.000 0.522 198 Y N -1.211 119.242 120.300 0.254 0.000 2.528 198 Y HA 0.727 5.276 4.550 -0.002 0.000 0.335 198 Y C 0.266 176.280 175.900 0.190 0.000 1.093 198 Y CA -0.749 57.489 58.100 0.230 0.000 1.134 198 Y CB 2.407 40.956 38.460 0.149 0.000 1.253 198 Y HN 0.346 nan 8.280 nan 0.000 0.478 199 V N 2.339 122.429 119.914 0.293 0.000 2.709 199 V HA 0.473 4.591 4.120 -0.002 0.000 0.308 199 V C -1.396 174.748 176.094 0.083 0.000 1.062 199 V CA -1.134 61.129 62.300 -0.062 0.000 0.901 199 V CB 1.782 33.377 31.823 -0.379 0.000 1.003 199 V HN 0.722 nan 8.190 nan 0.000 0.425 200 K N 7.309 127.729 120.400 0.034 0.000 2.267 200 K HA 0.526 4.844 4.320 -0.002 0.000 0.282 200 K C -0.651 176.083 176.600 0.222 0.000 1.078 200 K CA -0.343 56.015 56.287 0.118 0.000 0.903 200 K CB 0.953 33.333 32.500 -0.200 0.000 1.111 200 K HN 0.559 nan 8.250 nan 0.000 0.475 201 M N 2.086 121.928 119.600 0.404 0.000 2.300 201 M HA 0.277 4.755 4.480 -0.002 0.000 0.348 201 M C 0.142 176.760 176.300 0.529 0.000 1.151 201 M CA -0.887 54.714 55.300 0.502 0.000 1.046 201 M CB 1.507 34.424 32.600 0.527 0.000 1.647 201 M HN 0.635 nan 8.290 nan 0.000 0.451 202 A N 3.521 126.634 122.820 0.489 0.000 2.566 202 A HA 0.074 4.392 4.320 -0.002 0.000 0.245 202 A C 0.188 177.996 177.584 0.374 0.000 1.056 202 A CA 0.465 52.722 52.037 0.367 0.000 0.757 202 A CB -0.194 19.001 19.000 0.324 0.000 0.979 202 A HN 0.799 nan 8.150 nan 0.000 0.508 203 K N 2.271 122.751 120.400 0.133 0.000 2.207 203 K HA 0.383 4.702 4.320 -0.002 0.000 0.255 203 K C -0.777 175.812 176.600 -0.019 0.000 0.941 203 K CA -0.476 55.755 56.287 -0.093 0.000 0.825 203 K CB 0.713 32.738 32.500 -0.792 0.000 1.119 203 K HN 0.696 nan 8.250 nan 0.000 0.430 204 D N 2.646 123.094 120.400 0.080 0.000 2.800 204 D HA -0.154 4.485 4.640 -0.002 0.000 0.232 204 D C -0.796 175.548 176.300 0.073 0.000 1.137 204 D CA 0.853 54.887 54.000 0.057 0.000 0.718 204 D CB -0.594 40.179 40.800 -0.045 0.000 1.084 204 D HN 0.648 nan 8.370 nan 0.000 0.432 205 R N 0.207 120.794 120.500 0.145 0.000 2.983 205 R HA 0.299 4.638 4.340 -0.002 0.000 0.300 205 R C 0.179 176.609 176.300 0.217 0.000 1.367 205 R CA -0.633 55.553 56.100 0.145 0.000 1.564 205 R CB 0.527 30.905 30.300 0.130 0.000 1.314 205 R HN 0.068 nan 8.270 nan 0.000 0.622 206 R N 1.167 121.768 120.500 0.168 0.000 3.267 206 R HA -0.234 4.105 4.340 -0.002 0.000 0.254 206 R C -0.386 176.027 176.300 0.188 0.000 0.993 206 R CA 0.528 56.723 56.100 0.159 0.000 0.670 206 R CB -1.673 28.716 30.300 0.149 0.000 1.125 206 R HN 0.672 nan 8.270 nan 0.000 0.434 207 N N 0.549 119.374 118.700 0.208 0.000 2.688 207 N HA -0.231 4.507 4.740 -0.002 0.000 0.258 207 N C -0.497 175.133 175.510 0.201 0.000 1.016 207 N CA 1.362 54.529 53.050 0.195 0.000 0.747 207 N CB -0.623 37.934 38.487 0.116 0.000 0.895 207 N HN 0.559 nan 8.380 nan 0.000 0.543 208 H N 0.759 119.932 119.070 0.172 0.000 3.004 208 H HA 0.183 4.738 4.556 -0.002 0.000 0.316 208 H C 1.205 176.587 175.328 0.090 0.000 1.014 208 H CA 1.234 57.358 56.048 0.126 0.000 1.454 208 H CB 0.113 29.996 29.762 0.202 0.000 1.472 208 H HN 0.467 nan 8.280 nan 0.000 0.571 209 c N 3.029 121.390 118.600 -0.398 0.000 4.320 209 c HA -0.175 4.393 4.570 -0.002 0.000 0.281 209 c C 1.644 175.663 174.090 -0.118 0.000 1.432 209 c CA 1.192 57.363 56.329 -0.264 0.000 1.884 209 c CB -2.303 40.079 42.510 -0.214 0.000 1.378 209 c HN 1.441 nan 8.230 nan 0.000 0.771 210 G N -0.565 108.198 108.800 -0.062 0.000 2.160 210 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.244 210 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.244 210 G C 0.469 175.330 174.900 -0.065 0.000 1.022 210 G CA 0.486 45.558 45.100 -0.047 0.000 0.741 210 G HN 1.033 nan 8.290 nan 0.000 0.508 211 I N -0.066 120.466 120.570 -0.063 0.000 2.454 211 I HA 0.118 4.286 4.170 -0.002 0.000 0.254 211 I C 2.464 178.457 176.117 -0.206 0.000 1.156 211 I CA 2.376 63.584 61.300 -0.154 0.000 1.433 211 I CB 0.062 37.933 38.000 -0.216 0.000 1.082 211 I HN 0.431 nan 8.210 nan 0.000 0.432 212 A N -1.314 121.429 122.820 -0.127 0.000 2.308 212 A HA 0.147 4.465 4.320 -0.002 0.000 0.217 212 A C 2.077 179.628 177.584 -0.055 0.000 1.216 212 A CA 0.546 52.520 52.037 -0.105 0.000 0.864 212 A CB -0.280 18.700 19.000 -0.032 0.000 0.902 212 A HN 0.373 nan 8.150 nan 0.000 0.499 213 S N -0.371 115.297 115.700 -0.054 0.000 2.496 213 S HA 0.318 4.786 4.470 -0.002 0.000 0.224 213 S C 1.038 175.611 174.600 -0.045 0.000 0.996 213 S CA 0.760 58.937 58.200 -0.038 0.000 0.927 213 S CB 0.236 63.414 63.200 -0.037 0.000 0.774 213 S HN 0.847 nan 8.310 nan 0.000 0.524 214 A N 0.854 123.638 122.820 -0.061 0.000 3.106 214 A HA 0.731 5.050 4.320 -0.002 0.000 0.227 214 A C -0.040 177.510 177.584 -0.056 0.000 0.920 214 A CA -0.376 51.623 52.037 -0.064 0.000 1.088 214 A CB 0.021 18.967 19.000 -0.089 0.000 1.233 214 A HN 0.305 nan 8.150 nan 0.000 0.503 215 A N 0.882 123.683 122.820 -0.031 0.000 2.306 215 A HA 0.892 5.211 4.320 -0.002 0.000 0.314 215 A C 0.356 177.976 177.584 0.060 0.000 1.164 215 A CA 0.298 52.334 52.037 -0.002 0.000 0.822 215 A CB 0.541 19.528 19.000 -0.022 0.000 1.130 215 A HN 1.766 nan 8.150 nan 0.000 0.496 216 S N 0.320 116.093 115.700 0.121 0.000 2.611 216 S HA 0.784 5.253 4.470 -0.002 0.000 0.268 216 S C -1.045 173.719 174.600 0.274 0.000 1.156 216 S CA -0.557 57.739 58.200 0.160 0.000 0.817 216 S CB 0.844 64.143 63.200 0.165 0.000 1.122 216 S HN 1.821 nan 8.310 nan 0.000 0.466 217 Y N -1.888 118.471 120.300 0.097 0.000 2.571 217 Y HA 0.892 5.441 4.550 -0.000 0.000 0.341 217 Y C -3.389 172.312 175.900 -0.333 0.000 1.076 217 Y CA -2.498 55.546 58.100 -0.092 0.000 1.029 217 Y CB 1.091 39.514 38.460 -0.062 0.000 1.308 217 Y HN 0.588 nan 8.280 nan 0.000 0.461 218 P HA 0.250 nan 4.420 nan 0.000 0.281 218 P C -0.725 176.505 177.300 -0.117 0.000 1.249 218 P CA -0.252 62.488 63.100 -0.599 0.000 0.810 218 P CB 1.763 32.945 31.700 -0.864 0.000 1.008 219 T N -0.939 113.567 114.554 -0.081 0.000 2.824 219 T HA 0.620 4.969 4.350 -0.002 0.000 0.280 219 T C 0.342 175.030 174.700 -0.021 0.000 0.995 219 T CA -0.631 61.469 62.100 -0.000 0.000 1.009 219 T CB 0.905 69.771 68.868 -0.004 0.000 0.955 219 T HN 0.401 nan 8.240 nan 0.000 0.452 220 V N 0.000 119.908 119.914 -0.010 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 220 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 220 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556