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 3kqh_1_A DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMS 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 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.567 174.600 -0.055 0.000 1.055 189 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 189 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 190 P HA 0.459 nan 4.420 nan 0.000 0.274 190 P C -2.898 174.395 177.300 -0.013 0.000 1.237 190 P CA -0.603 62.427 63.100 -0.116 0.000 0.793 190 P CB -0.684 30.799 31.700 -0.361 0.000 0.977 191 P HA 0.079 nan 4.420 nan 0.000 0.261 191 P C -0.356 177.023 177.300 0.130 0.000 1.173 191 P CA 0.376 63.520 63.100 0.074 0.000 0.760 191 P CB 0.030 31.766 31.700 0.059 0.000 0.783 192 A N 3.584 126.441 122.820 0.061 0.000 2.440 192 A HA 0.255 4.589 4.320 0.024 0.000 0.251 192 A C 0.035 177.626 177.584 0.011 0.000 1.089 192 A CA -0.431 51.646 52.037 0.068 0.000 0.779 192 A CB 0.120 19.141 19.000 0.034 0.000 1.022 192 A HN 0.404 nan 8.150 nan 0.000 0.492 193 V N 5.997 125.915 119.914 0.007 0.000 2.415 193 V HA 0.200 4.335 4.120 0.024 0.000 0.267 193 V C -1.475 174.573 176.094 -0.077 0.000 1.042 193 V CA -0.921 61.296 62.300 -0.138 0.000 1.000 193 V CB 0.118 31.755 31.823 -0.311 0.000 1.015 193 V HN 0.891 nan 8.190 nan 0.000 0.478 194 P HA 0.157 nan 4.420 nan 0.000 0.272 194 P C 0.451 177.727 177.300 -0.041 0.000 1.223 194 P CA -0.380 62.679 63.100 -0.068 0.000 0.784 194 P CB 1.057 32.695 31.700 -0.102 0.000 0.923 195 Q N 0.313 120.106 119.800 -0.012 0.000 2.061 195 Q HA -0.068 4.286 4.340 0.024 0.000 0.204 195 Q C 1.305 177.312 176.000 0.012 0.000 0.984 195 Q CA 1.702 57.511 55.803 0.009 0.000 0.846 195 Q CB -1.375 27.371 28.738 0.013 0.000 0.902 195 Q HN 0.744 nan 8.270 nan 0.000 0.421 196 T N -2.559 111.999 114.554 0.008 0.000 2.884 196 T HA 0.426 4.790 4.350 0.024 0.000 0.277 196 T C -0.064 174.662 174.700 0.044 0.000 0.976 196 T CA -0.992 61.132 62.100 0.040 0.000 0.956 196 T CB 0.833 69.726 68.868 0.042 0.000 1.113 196 T HN 0.036 nan 8.240 nan 0.000 0.554 197 F N 1.630 121.554 119.950 -0.044 0.000 2.484 197 F HA 0.450 4.991 4.527 0.023 0.000 0.360 197 F C 0.243 176.009 175.800 -0.058 0.000 1.101 197 F CA 0.063 58.029 58.000 -0.057 0.000 1.251 197 F CB 0.271 39.243 39.000 -0.047 0.000 1.132 197 F HN 0.493 nan 8.300 nan 0.000 0.570 198 Q N 3.908 123.023 119.800 -1.141 0.000 2.482 198 Q HA 0.426 4.781 4.340 0.024 0.000 0.286 198 Q C -1.687 173.744 176.000 -0.949 0.000 1.007 198 Q CA -0.886 54.413 55.803 -0.841 0.000 0.801 198 Q CB 2.410 30.913 28.738 -0.392 0.000 1.455 198 Q HN 0.474 nan 8.270 nan 0.000 0.398 199 V N 0.868 120.435 119.914 -0.578 0.000 2.357 199 V HA 0.783 4.918 4.120 0.024 0.000 0.284 199 V C -0.440 175.456 176.094 -0.329 0.000 1.018 199 V CA -0.524 61.525 62.300 -0.419 0.000 0.841 199 V CB 1.258 32.916 31.823 -0.274 0.000 0.991 199 V HN 0.804 nan 8.190 nan 0.000 0.437 200 A N 4.197 126.823 122.820 -0.322 0.000 2.356 200 A HA 0.810 5.145 4.320 0.024 0.000 0.323 200 A C -0.621 176.762 177.584 -0.334 0.000 1.119 200 A CA -0.628 51.255 52.037 -0.257 0.000 0.790 200 A CB 1.017 19.913 19.000 -0.173 0.000 1.273 200 A HN 0.838 nan 8.150 nan 0.000 0.452 201 H N 0.458 119.439 119.070 -0.150 0.000 2.479 201 H HA 0.501 5.070 4.556 0.023 0.000 0.335 201 H C -1.412 173.809 175.328 -0.179 0.000 1.142 201 H CA -0.302 55.638 56.048 -0.181 0.000 1.234 201 H CB 1.908 31.471 29.762 -0.332 0.000 1.503 201 H HN 0.414 nan 8.280 nan 0.000 0.510 202 L N 4.179 125.421 121.223 0.033 0.000 2.462 202 L HA 0.193 4.548 4.340 0.024 0.000 0.255 202 L C -0.796 176.181 176.870 0.179 0.000 1.076 202 L CA -0.191 54.679 54.840 0.050 0.000 0.920 202 L CB -0.006 42.082 42.059 0.048 0.000 1.214 202 L HN 0.602 nan 8.230 nan 0.000 0.472 203 H N 3.980 123.076 119.070 0.043 0.000 2.705 203 H HA 0.781 5.351 4.556 0.024 0.000 0.291 203 H C -0.244 175.087 175.328 0.004 0.000 1.085 203 H CA -0.357 55.703 56.048 0.021 0.000 1.357 203 H CB 1.012 30.776 29.762 0.003 0.000 1.419 203 H HN 0.712 nan 8.280 nan 0.000 0.462 204 A N 5.048 127.934 122.820 0.111 0.000 2.594 204 A HA 0.382 4.716 4.320 0.024 0.000 0.296 204 A C -2.741 174.854 177.584 0.017 0.000 1.061 204 A CA -1.367 50.699 52.037 0.048 0.000 0.689 204 A CB 1.552 20.574 19.000 0.037 0.000 1.280 204 A HN 0.426 nan 8.150 nan 0.000 0.406 205 P HA 0.532 nan 4.420 nan 0.000 0.289 205 P C -0.618 176.678 177.300 -0.007 0.000 1.299 205 P CA 0.387 63.478 63.100 -0.015 0.000 0.766 205 P CB 0.249 31.932 31.700 -0.028 0.000 1.226 206 T N -1.321 113.230 114.554 -0.006 0.000 1.309 206 T HA -0.087 4.277 4.350 0.024 0.000 0.685 206 T C 0.641 175.346 174.700 0.009 0.000 0.967 206 T CA 0.631 62.732 62.100 0.001 0.000 3.630 206 T CB -1.845 67.020 68.868 -0.005 0.000 2.070 206 T HN 0.855 nan 8.240 nan 0.000 0.393 207 G N 1.925 110.739 108.800 0.024 0.000 2.924 207 G HA2 0.427 4.401 3.960 0.024 0.000 0.273 207 G HA3 0.427 4.401 3.960 0.024 0.000 0.273 207 G C 0.880 175.803 174.900 0.040 0.000 0.734 207 G CA 0.300 45.428 45.100 0.047 0.000 2.065 207 G HN 1.154 nan 8.290 nan 0.000 0.580 208 S N -0.157 115.540 115.700 -0.005 0.000 4.428 208 S HA 0.154 4.639 4.470 0.024 0.000 0.199 208 S C 2.152 176.707 174.600 -0.075 0.000 1.156 208 S CA 0.945 59.113 58.200 -0.052 0.000 1.134 208 S CB -0.319 62.836 63.200 -0.075 0.000 1.531 208 S HN 0.540 nan 8.310 nan 0.000 0.551 209 G N 3.585 112.364 108.800 -0.036 0.000 2.440 209 G HA2 -0.195 3.779 3.960 0.024 0.000 0.218 209 G HA3 -0.195 3.779 3.960 0.024 0.000 0.218 209 G C 1.438 176.311 174.900 -0.045 0.000 1.154 209 G CA 1.289 46.377 45.100 -0.019 0.000 0.767 209 G HN 0.815 nan 8.290 nan 0.000 0.552 210 K N 0.693 121.067 120.400 -0.044 0.000 2.211 210 K HA -0.069 4.265 4.320 0.024 0.000 0.204 210 K C 2.034 178.582 176.600 -0.086 0.000 1.047 210 K CA 1.840 58.102 56.287 -0.042 0.000 0.935 210 K CB -0.233 32.263 32.500 -0.007 0.000 0.728 210 K HN 0.421 nan 8.250 nan 0.000 0.452 211 S N -0.825 114.772 115.700 -0.173 0.000 2.559 211 S HA 0.072 4.556 4.470 0.024 0.000 0.226 211 S C 1.371 175.805 174.600 -0.277 0.000 1.000 211 S CA 0.116 58.117 58.200 -0.333 0.000 0.948 211 S CB 0.539 63.273 63.200 -0.776 0.000 0.870 211 S HN 0.523 nan 8.310 nan 0.000 0.497 212 T N -0.111 114.366 114.554 -0.128 0.000 3.388 212 T HA 0.328 4.692 4.350 0.024 0.000 0.254 212 T C 1.512 176.235 174.700 0.040 0.000 1.002 212 T CA -0.112 62.015 62.100 0.045 0.000 1.164 212 T CB -0.312 68.650 68.868 0.158 0.000 1.184 212 T HN 0.110 nan 8.240 nan 0.000 0.399 213 K N 1.203 121.633 120.400 0.051 0.000 2.002 213 K HA 0.008 4.343 4.320 0.024 0.000 0.209 213 K C 2.342 178.876 176.600 -0.110 0.000 1.048 213 K CA 1.590 57.885 56.287 0.013 0.000 0.930 213 K CB -0.736 31.790 32.500 0.043 0.000 0.714 213 K HN 0.162 nan 8.250 nan 0.000 0.438 214 V N 2.199 122.041 119.914 -0.120 0.000 2.231 214 V HA -0.233 3.901 4.120 0.024 0.000 0.248 214 V C -0.815 175.139 176.094 -0.234 0.000 1.054 214 V CA 2.106 64.272 62.300 -0.223 0.000 1.015 214 V CB -1.436 30.314 31.823 -0.121 0.000 0.638 214 V HN 0.313 nan 8.190 nan 0.000 0.444 215 P HA -0.146 nan 4.420 nan 0.000 0.217 215 P C 1.631 178.909 177.300 -0.036 0.000 1.150 215 P CA 2.208 65.326 63.100 0.031 0.000 0.832 215 P CB -0.074 31.593 31.700 -0.054 0.000 0.787 216 A N 0.653 123.376 122.820 -0.163 0.000 1.940 216 A HA -0.085 4.250 4.320 0.024 0.000 0.219 216 A C 2.514 179.989 177.584 -0.181 0.000 1.176 216 A CA 2.241 54.099 52.037 -0.297 0.000 0.631 216 A CB -1.514 16.980 19.000 -0.844 0.000 0.814 216 A HN 0.251 nan 8.150 nan 0.000 0.446 217 A N -1.055 121.652 122.820 -0.187 0.000 1.845 217 A HA -0.047 4.287 4.320 0.024 0.000 0.215 217 A C 2.054 179.605 177.584 -0.056 0.000 1.195 217 A CA 1.585 53.525 52.037 -0.161 0.000 0.616 217 A CB -0.951 17.883 19.000 -0.277 0.000 0.832 217 A HN 0.528 nan 8.150 nan 0.000 0.443 218 Y N 0.100 120.420 120.300 0.033 0.000 2.151 218 Y HA -0.202 4.362 4.550 0.023 0.000 0.284 218 Y C 2.954 178.937 175.900 0.139 0.000 1.166 218 Y CA 0.770 58.956 58.100 0.143 0.000 1.163 218 Y CB -1.021 37.497 38.460 0.097 0.000 0.974 218 Y HN 0.328 nan 8.280 nan 0.000 0.511 219 A N -0.149 122.797 122.820 0.209 0.000 1.972 219 A HA -0.073 4.261 4.320 0.024 0.000 0.219 219 A C 2.457 180.068 177.584 0.046 0.000 1.169 219 A CA 1.588 53.693 52.037 0.115 0.000 0.635 219 A CB -1.118 17.918 19.000 0.061 0.000 0.810 219 A HN 0.402 nan 8.150 nan 0.000 0.446 220 A N -0.437 122.398 122.820 0.025 0.000 1.969 220 A HA -0.159 4.175 4.320 0.024 0.000 0.218 220 A C 1.907 179.468 177.584 -0.038 0.000 1.169 220 A CA 1.376 53.409 52.037 -0.006 0.000 0.635 220 A CB -0.419 18.576 19.000 -0.009 0.000 0.810 220 A HN 0.675 nan 8.150 nan 0.000 0.445 221 Q N -1.087 118.682 119.800 -0.051 0.000 2.365 221 Q HA 0.298 4.652 4.340 0.024 0.000 0.203 221 Q C 0.747 176.524 176.000 -0.372 0.000 0.929 221 Q CA 0.241 55.933 55.803 -0.185 0.000 0.948 221 Q CB 0.054 28.691 28.738 -0.168 0.000 1.043 221 Q HN 0.825 nan 8.270 nan 0.000 0.505 222 G N 0.885 109.556 108.800 -0.214 0.000 2.212 222 G HA2 -0.259 3.715 3.960 0.024 0.000 0.255 222 G HA3 -0.259 3.715 3.960 0.024 0.000 0.255 222 G C -0.748 174.035 174.900 -0.195 0.000 1.062 222 G CA -0.309 44.675 45.100 -0.193 0.000 0.815 222 G HN 0.230 nan 8.290 nan 0.000 0.497 223 Y N -0.321 120.000 120.300 0.035 0.000 2.446 223 Y HA 0.603 5.167 4.550 0.023 0.000 0.338 223 Y C 0.809 176.724 175.900 0.025 0.000 1.055 223 Y CA -1.448 56.665 58.100 0.022 0.000 1.101 223 Y CB 1.427 39.898 38.460 0.019 0.000 1.221 223 Y HN 0.094 nan 8.280 nan 0.000 0.460 224 K N 2.270 122.800 120.400 0.216 0.000 2.248 224 K HA 0.589 4.923 4.320 0.024 0.000 0.281 224 K C -1.247 175.466 176.600 0.188 0.000 1.054 224 K CA -0.504 55.879 56.287 0.160 0.000 0.903 224 K CB 1.025 33.571 32.500 0.077 0.000 1.077 224 K HN 0.312 nan 8.250 nan 0.000 0.474 225 V N 3.851 123.865 119.914 0.168 0.000 2.604 225 V HA 0.421 4.555 4.120 0.024 0.000 0.305 225 V C -0.933 175.060 176.094 -0.170 0.000 1.043 225 V CA -1.141 61.160 62.300 0.001 0.000 0.888 225 V CB 1.610 33.407 31.823 -0.043 0.000 0.995 225 V HN 0.539 nan 8.190 nan 0.000 0.429 226 L N 5.324 126.267 121.223 -0.467 0.000 2.356 226 L HA 0.779 5.134 4.340 0.024 0.000 0.277 226 L C -0.751 175.783 176.870 -0.560 0.000 0.996 226 L CA -0.130 54.242 54.840 -0.779 0.000 0.822 226 L CB 1.883 43.138 42.059 -1.340 0.000 1.256 226 L HN 0.477 nan 8.230 nan 0.000 0.413 227 V N 6.538 126.118 119.914 -0.558 0.000 2.350 227 V HA 0.450 4.584 4.120 0.024 0.000 0.285 227 V C -0.039 175.844 176.094 -0.352 0.000 1.014 227 V CA -0.535 61.500 62.300 -0.441 0.000 0.831 227 V CB 1.216 32.715 31.823 -0.539 0.000 1.000 227 V HN 0.617 nan 8.190 nan 0.000 0.433 228 L N 4.786 125.745 121.223 -0.439 0.000 2.309 228 L HA 0.635 4.989 4.340 0.024 0.000 0.282 228 L C 0.058 176.579 176.870 -0.582 0.000 1.036 228 L CA -0.152 54.279 54.840 -0.681 0.000 0.806 228 L CB 1.374 42.724 42.059 -1.181 0.000 1.220 228 L HN 0.600 nan 8.230 nan 0.000 0.429 229 N N 3.301 121.736 118.700 -0.442 0.000 2.287 229 N HA 0.325 5.079 4.740 0.024 0.000 0.289 229 N C -2.252 173.296 175.510 0.064 0.000 1.066 229 N CA -1.412 51.610 53.050 -0.047 0.000 0.841 229 N CB 3.324 41.930 38.487 0.199 0.000 1.599 229 N HN 0.189 nan 8.380 nan 0.000 0.476 230 P HA -0.084 nan 4.420 nan 0.000 0.218 230 P C 0.571 177.935 177.300 0.107 0.000 1.149 230 P CA 0.821 64.078 63.100 0.261 0.000 0.817 230 P CB 0.354 32.139 31.700 0.141 0.000 0.785 231 S N -0.858 114.884 115.700 0.070 0.000 2.545 231 S HA 0.216 4.701 4.470 0.024 0.000 0.275 231 S C 1.309 175.904 174.600 -0.008 0.000 1.299 231 S CA -0.726 57.484 58.200 0.018 0.000 1.048 231 S CB 0.713 63.910 63.200 -0.005 0.000 0.938 231 S HN -0.219 nan 8.310 nan 0.000 0.496 232 V N 5.304 125.209 119.914 -0.015 0.000 2.407 232 V HA -0.028 4.106 4.120 0.024 0.000 0.245 232 V C 2.664 178.724 176.094 -0.057 0.000 1.041 232 V CA 1.985 64.271 62.300 -0.022 0.000 1.040 232 V CB -1.268 30.547 31.823 -0.013 0.000 0.671 232 V HN 0.966 nan 8.190 nan 0.000 0.455 233 A N 0.128 122.909 122.820 -0.066 0.000 1.933 233 A HA -0.087 4.248 4.320 0.024 0.000 0.218 233 A C 2.392 179.852 177.584 -0.206 0.000 1.175 233 A CA 2.013 53.991 52.037 -0.098 0.000 0.628 233 A CB -0.655 18.308 19.000 -0.062 0.000 0.814 233 A HN 0.543 nan 8.150 nan 0.000 0.444 234 A N -1.061 121.605 122.820 -0.256 0.000 1.873 234 A HA -0.054 4.281 4.320 0.024 0.000 0.215 234 A C 2.306 179.426 177.584 -0.774 0.000 1.186 234 A CA 2.196 53.896 52.037 -0.561 0.000 0.616 234 A CB -1.247 17.527 19.000 -0.375 0.000 0.823 234 A HN 0.405 nan 8.150 nan 0.000 0.442 235 T N 0.560 114.939 114.554 -0.291 0.000 2.746 235 T HA -0.096 4.268 4.350 0.024 0.000 0.267 235 T C 1.771 176.402 174.700 -0.115 0.000 1.039 235 T CA 1.529 63.590 62.100 -0.065 0.000 1.142 235 T CB -0.372 68.527 68.868 0.052 0.000 0.866 235 T HN 0.351 nan 8.240 nan 0.000 0.444 236 L N 0.505 121.650 121.223 -0.130 0.000 2.201 236 L HA 0.053 4.407 4.340 0.024 0.000 0.212 236 L C 2.927 179.712 176.870 -0.142 0.000 1.105 236 L CA 0.992 55.779 54.840 -0.088 0.000 0.775 236 L CB -0.745 41.280 42.059 -0.058 0.000 0.913 236 L HN 0.349 nan 8.230 nan 0.000 0.440 237 G N -0.266 108.366 108.800 -0.279 0.000 2.408 237 G HA2 -0.240 3.735 3.960 0.024 0.000 0.217 237 G HA3 -0.240 3.735 3.960 0.024 0.000 0.217 237 G C 1.245 176.011 174.900 -0.223 0.000 1.150 237 G CA 0.261 45.188 45.100 -0.288 0.000 0.776 237 G HN 0.203 nan 8.290 nan 0.000 0.542 238 F N 1.786 121.598 119.950 -0.230 0.000 2.365 238 F HA 0.133 4.683 4.527 0.038 0.000 0.300 238 F C 2.691 178.262 175.800 -0.383 0.000 1.090 238 F CA 0.051 57.804 58.000 -0.412 0.000 1.408 238 F CB -0.818 37.623 39.000 -0.931 0.000 1.060 238 F HN 0.163 nan 8.300 nan 0.000 0.534 239 G N -0.149 108.590 108.800 -0.102 0.000 2.404 239 G HA2 -0.156 3.818 3.960 0.024 0.000 0.215 239 G HA3 -0.156 3.818 3.960 0.024 0.000 0.215 239 G C 1.951 176.876 174.900 0.041 0.000 1.174 239 G CA 0.872 45.966 45.100 -0.009 0.000 0.780 239 G HN 0.419 nan 8.290 nan 0.000 0.537 240 A N -0.187 122.656 122.820 0.038 0.000 1.898 240 A HA -0.013 4.321 4.320 0.024 0.000 0.216 240 A C 2.227 179.859 177.584 0.080 0.000 1.181 240 A CA 1.688 53.754 52.037 0.049 0.000 0.620 240 A CB -0.650 18.371 19.000 0.035 0.000 0.819 240 A HN 0.501 nan 8.150 nan 0.000 0.442 241 Y N -0.505 119.800 120.300 0.009 0.000 2.263 241 Y HA -0.157 4.415 4.550 0.037 0.000 0.292 241 Y C 2.288 178.227 175.900 0.065 0.000 1.130 241 Y CA 1.802 59.923 58.100 0.034 0.000 1.179 241 Y CB -0.135 38.362 38.460 0.063 0.000 0.998 241 Y HN 0.183 nan 8.280 nan 0.000 0.532 242 M N -0.273 119.412 119.600 0.142 0.000 2.149 242 M HA -0.219 4.275 4.480 0.024 0.000 0.261 242 M C 2.215 178.540 176.300 0.041 0.000 1.064 242 M CA 1.606 56.992 55.300 0.143 0.000 1.102 242 M CB -1.256 31.476 32.600 0.219 0.000 1.369 242 M HN 0.253 nan 8.290 nan 0.000 0.408 243 S N 0.500 116.210 115.700 0.016 0.000 2.354 243 S HA -0.116 4.369 4.470 0.024 0.000 0.219 243 S C 1.829 176.388 174.600 -0.068 0.000 1.035 243 S CA 1.087 59.286 58.200 -0.001 0.000 1.037 243 S CB -0.230 62.975 63.200 0.008 0.000 0.956 243 S HN 0.367 nan 8.310 nan 0.000 0.428 244 K N 1.524 121.850 120.400 -0.123 0.000 2.280 244 K HA 0.115 4.450 4.320 0.024 0.000 0.202 244 K C 2.012 178.444 176.600 -0.281 0.000 1.047 244 K CA 1.008 57.195 56.287 -0.166 0.000 0.942 244 K CB -0.427 31.986 32.500 -0.145 0.000 0.739 244 K HN 0.397 nan 8.250 nan 0.000 0.457 245 A N 0.240 122.790 122.820 -0.450 0.000 1.997 245 A HA -0.027 4.308 4.320 0.024 0.000 0.212 245 A C 1.279 178.482 177.584 -0.635 0.000 1.178 245 A CA 0.643 52.289 52.037 -0.650 0.000 0.698 245 A CB -0.042 18.259 19.000 -1.166 0.000 0.842 245 A HN 0.259 nan 8.150 nan 0.000 0.458 246 H N -1.577 117.407 119.070 -0.142 0.000 2.916 246 H HA 0.253 4.822 4.556 0.021 0.000 0.262 246 H C 1.130 176.437 175.328 -0.036 0.000 1.178 246 H CA 0.218 56.230 56.048 -0.059 0.000 1.090 246 H CB 0.284 30.036 29.762 -0.016 0.000 1.657 246 H HN 0.563 nan 8.280 nan 0.000 0.601 247 G N 2.603 111.415 108.800 0.020 0.000 2.356 247 G HA2 -0.260 3.714 3.960 0.024 0.000 0.296 247 G HA3 -0.260 3.714 3.960 0.024 0.000 0.296 247 G C 0.263 175.191 174.900 0.047 0.000 1.022 247 G CA 0.794 45.904 45.100 0.017 0.000 0.961 247 G HN 0.578 nan 8.290 nan 0.000 0.510 248 I N -3.415 117.197 120.570 0.070 0.000 2.599 248 I HA 0.397 4.582 4.170 0.024 0.000 0.285 248 I C -1.218 174.954 176.117 0.091 0.000 1.168 248 I CA -1.333 60.013 61.300 0.076 0.000 1.060 248 I CB 1.741 39.792 38.000 0.086 0.000 1.249 248 I HN -0.172 nan 8.210 nan 0.000 0.442 249 D N 9.265 129.710 120.400 0.076 0.000 2.342 249 D HA 0.233 4.888 4.640 0.024 0.000 0.260 249 D C -2.085 174.283 176.300 0.114 0.000 1.278 249 D CA -0.525 53.527 54.000 0.086 0.000 0.910 249 D CB 0.882 41.721 40.800 0.064 0.000 1.079 249 D HN 0.421 nan 8.370 nan 0.000 0.496 250 P HA 0.067 nan 4.420 nan 0.000 0.276 250 P C -0.424 176.990 177.300 0.189 0.000 1.252 250 P CA -0.645 62.583 63.100 0.214 0.000 0.802 250 P CB 0.948 32.892 31.700 0.406 0.000 1.035 251 N N 1.126 119.929 118.700 0.171 0.000 2.520 251 N HA 0.219 4.973 4.740 0.024 0.000 0.273 251 N C -0.215 175.403 175.510 0.179 0.000 1.155 251 N CA -0.003 53.135 53.050 0.147 0.000 0.967 251 N CB 0.467 39.033 38.487 0.133 0.000 1.092 251 N HN 0.304 nan 8.380 nan 0.000 0.457 252 I N 2.267 122.925 120.570 0.147 0.000 2.389 252 I HA 0.340 4.524 4.170 0.024 0.000 0.288 252 I C 0.226 176.409 176.117 0.108 0.000 0.999 252 I CA -0.446 60.941 61.300 0.145 0.000 1.129 252 I CB 1.213 39.282 38.000 0.114 0.000 1.288 252 I HN 0.253 nan 8.210 nan 0.000 0.444 253 R N 4.112 124.676 120.500 0.106 0.000 2.435 253 R HA 0.650 5.005 4.340 0.024 0.000 0.308 253 R C -0.394 175.949 176.300 0.071 0.000 0.975 253 R CA -0.524 55.627 56.100 0.086 0.000 0.867 253 R CB 2.395 32.751 30.300 0.094 0.000 1.171 253 R HN 0.799 nan 8.270 nan 0.000 0.470 254 T N -2.218 112.372 114.554 0.059 0.000 2.864 254 T HA 0.350 4.714 4.350 0.024 0.000 0.299 254 T C 1.078 175.802 174.700 0.041 0.000 1.166 254 T CA -0.466 61.661 62.100 0.045 0.000 1.007 254 T CB 1.838 70.725 68.868 0.032 0.000 1.219 254 T HN 0.422 nan 8.240 nan 0.000 0.506 255 G N 0.293 109.111 108.800 0.030 0.000 2.440 255 G HA2 -0.127 3.848 3.960 0.024 0.000 0.218 255 G HA3 -0.127 3.848 3.960 0.024 0.000 0.218 255 G C 1.389 176.307 174.900 0.029 0.000 1.154 255 G CA 1.593 46.710 45.100 0.027 0.000 0.767 255 G HN 1.163 nan 8.290 nan 0.000 0.552 256 V N -1.131 118.797 119.914 0.022 0.000 2.231 256 V HA 0.234 4.369 4.120 0.024 0.000 0.240 256 V C 1.342 177.453 176.094 0.029 0.000 1.039 256 V CA 1.218 63.532 62.300 0.024 0.000 0.998 256 V CB -0.546 31.288 31.823 0.017 0.000 0.639 256 V HN 0.223 nan 8.190 nan 0.000 0.451 257 R N -0.007 120.511 120.500 0.029 0.000 2.562 257 R HA 0.590 4.944 4.340 0.024 0.000 0.298 257 R C -1.237 175.088 176.300 0.042 0.000 0.961 257 R CA -0.256 55.864 56.100 0.033 0.000 0.881 257 R CB 1.902 32.219 30.300 0.029 0.000 1.159 257 R HN 0.535 nan 8.270 nan 0.000 0.450 258 T N 4.706 119.287 114.554 0.045 0.000 2.876 258 T HA 0.550 4.914 4.350 0.024 0.000 0.289 258 T C -0.570 174.161 174.700 0.053 0.000 1.014 258 T CA -0.485 61.647 62.100 0.054 0.000 0.986 258 T CB 1.159 70.059 68.868 0.054 0.000 1.021 258 T HN 0.425 nan 8.240 nan 0.000 0.458 259 I N 2.386 122.994 120.570 0.063 0.000 2.548 259 I HA 0.321 4.505 4.170 0.024 0.000 0.287 259 I C -0.387 175.772 176.117 0.069 0.000 1.103 259 I CA -0.721 60.615 61.300 0.060 0.000 1.049 259 I CB 2.390 40.426 38.000 0.060 0.000 1.232 259 I HN 0.522 nan 8.210 nan 0.000 0.429 260 T N 2.496 117.085 114.554 0.059 0.000 2.824 260 T HA 0.411 4.775 4.350 0.024 0.000 0.280 260 T C 0.679 175.411 174.700 0.053 0.000 0.995 260 T CA -0.476 61.660 62.100 0.059 0.000 1.009 260 T CB 1.567 70.464 68.868 0.049 0.000 0.955 260 T HN 0.799 nan 8.240 nan 0.000 0.452 261 T N -1.846 112.742 114.554 0.057 0.000 3.087 261 T HA 0.415 4.780 4.350 0.024 0.000 0.283 261 T C 1.690 176.416 174.700 0.043 0.000 0.956 261 T CA 0.388 62.518 62.100 0.051 0.000 0.894 261 T CB 0.048 68.952 68.868 0.061 0.000 1.160 261 T HN 1.052 nan 8.240 nan 0.000 0.532 262 G N 1.884 110.709 108.800 0.042 0.000 2.189 262 G HA2 -0.122 3.853 3.960 0.024 0.000 0.267 262 G HA3 -0.122 3.853 3.960 0.024 0.000 0.267 262 G C 0.556 175.477 174.900 0.034 0.000 0.975 262 G CA 0.092 45.210 45.100 0.029 0.000 0.644 262 G HN 1.383 nan 8.290 nan 0.000 0.537 263 A N 0.933 123.783 122.820 0.052 0.000 2.492 263 A HA 0.548 4.882 4.320 0.024 0.000 0.236 263 A C 0.183 177.804 177.584 0.062 0.000 1.078 263 A CA 0.185 52.257 52.037 0.058 0.000 0.773 263 A CB 0.399 19.446 19.000 0.078 0.000 1.023 263 A HN 0.247 nan 8.150 nan 0.000 0.504 264 P HA 0.058 nan 4.420 nan 0.000 0.233 264 P C -0.047 177.307 177.300 0.090 0.000 1.167 264 P CA 0.984 64.124 63.100 0.067 0.000 0.770 264 P CB 0.059 31.794 31.700 0.058 0.000 0.837 265 I N -0.291 120.321 120.570 0.071 0.000 2.433 265 I HA 0.282 4.466 4.170 0.024 0.000 0.292 265 I C -0.218 175.902 176.117 0.006 0.000 1.001 265 I CA -0.422 60.880 61.300 0.004 0.000 1.119 265 I CB 2.245 40.231 38.000 -0.023 0.000 1.289 265 I HN -0.319 nan 8.210 nan 0.000 0.438 266 T N 4.849 119.341 114.554 -0.103 0.000 2.848 266 T HA 0.492 4.857 4.350 0.024 0.000 0.285 266 T C -1.043 173.488 174.700 -0.282 0.000 0.995 266 T CA -0.517 61.550 62.100 -0.055 0.000 0.970 266 T CB 0.880 69.811 68.868 0.106 0.000 0.976 266 T HN 0.162 nan 8.240 nan 0.000 0.441 267 Y N 1.568 121.878 120.300 0.017 0.000 2.341 267 Y HA 0.642 5.210 4.550 0.031 0.000 0.337 267 Y C 0.674 176.572 175.900 -0.003 0.000 1.014 267 Y CA -0.321 57.785 58.100 0.010 0.000 1.111 267 Y CB 1.935 40.462 38.460 0.112 0.000 1.194 267 Y HN 0.644 nan 8.280 nan 0.000 0.462 268 S N 1.328 117.067 115.700 0.065 0.000 2.547 268 S HA 0.542 5.026 4.470 0.024 0.000 0.270 268 S C -0.621 173.936 174.600 -0.073 0.000 1.150 268 S CA -0.709 57.500 58.200 0.014 0.000 0.850 268 S CB 0.878 64.076 63.200 -0.004 0.000 1.118 268 S HN 0.724 nan 8.310 nan 0.000 0.461 269 T N 1.351 115.885 114.554 -0.034 0.000 2.816 269 T HA 0.421 4.785 4.350 0.024 0.000 0.282 269 T C 0.768 175.415 174.700 -0.089 0.000 0.993 269 T CA -0.145 61.917 62.100 -0.063 0.000 0.994 269 T CB 0.146 69.029 68.868 0.024 0.000 1.025 269 T HN 0.628 nan 8.240 nan 0.000 0.529 270 Y N 0.788 121.093 120.300 0.009 0.000 2.263 270 Y HA 0.117 4.679 4.550 0.019 0.000 0.292 270 Y C 2.832 178.772 175.900 0.066 0.000 1.130 270 Y CA 1.556 59.673 58.100 0.028 0.000 1.179 270 Y CB -1.026 37.413 38.460 -0.035 0.000 0.998 270 Y HN 0.886 nan 8.280 nan 0.000 0.532 271 G N 0.070 108.977 108.800 0.178 0.000 2.514 271 G HA2 -0.361 3.613 3.960 0.024 0.000 0.217 271 G HA3 -0.361 3.613 3.960 0.024 0.000 0.217 271 G C 1.682 176.654 174.900 0.120 0.000 1.198 271 G CA 1.462 46.636 45.100 0.123 0.000 0.780 271 G HN 0.225 nan 8.290 nan 0.000 0.565 272 K N 0.257 120.719 120.400 0.103 0.000 2.097 272 K HA -0.054 4.281 4.320 0.024 0.000 0.206 272 K C 2.045 178.711 176.600 0.109 0.000 1.049 272 K CA 1.023 57.368 56.287 0.097 0.000 0.933 272 K CB -0.704 31.844 32.500 0.080 0.000 0.717 272 K HN 0.275 nan 8.250 nan 0.000 0.442 273 F N 0.724 120.652 119.950 -0.038 0.000 2.102 273 F HA -0.106 4.435 4.527 0.025 0.000 0.298 273 F C 1.522 177.276 175.800 -0.077 0.000 1.105 273 F CA 1.499 59.464 58.000 -0.059 0.000 1.239 273 F CB -0.285 38.660 39.000 -0.092 0.000 0.991 273 F HN -0.009 nan 8.300 nan 0.000 0.474 274 L N 0.084 121.170 121.223 -0.228 0.000 2.017 274 L HA -0.177 4.177 4.340 0.024 0.000 0.208 274 L C 2.807 179.494 176.870 -0.305 0.000 1.073 274 L CA 1.237 55.761 54.840 -0.526 0.000 0.745 274 L CB -1.255 40.210 42.059 -0.990 0.000 0.894 274 L HN 0.248 nan 8.230 nan 0.000 0.432 275 A N -0.688 122.119 122.820 -0.021 0.000 2.070 275 A HA -0.197 4.137 4.320 0.024 0.000 0.220 275 A C 1.633 179.232 177.584 0.025 0.000 1.159 275 A CA 1.632 53.755 52.037 0.144 0.000 0.656 275 A CB -0.396 18.719 19.000 0.192 0.000 0.800 275 A HN 0.354 nan 8.150 nan 0.000 0.453 276 D N -1.144 119.216 120.400 -0.067 0.000 2.336 276 D HA 0.251 4.906 4.640 0.024 0.000 0.229 276 D C 1.378 177.594 176.300 -0.139 0.000 1.061 276 D CA 1.047 55.004 54.000 -0.071 0.000 0.875 276 D CB 0.030 40.804 40.800 -0.043 0.000 0.904 276 D HN 0.581 nan 8.370 nan 0.000 0.525 277 G N -0.131 108.552 108.800 -0.195 0.000 2.176 277 G HA2 -0.140 3.834 3.960 0.024 0.000 0.253 277 G HA3 -0.140 3.834 3.960 0.024 0.000 0.253 277 G C 0.875 175.577 174.900 -0.330 0.000 0.979 277 G CA 0.192 45.174 45.100 -0.197 0.000 0.641 277 G HN 0.852 nan 8.290 nan 0.000 0.530 278 G N -1.582 106.824 108.800 -0.658 0.000 2.475 278 G HA2 0.038 4.012 3.960 0.024 0.000 0.223 278 G HA3 0.038 4.012 3.960 0.024 0.000 0.223 278 G C 0.422 175.014 174.900 -0.514 0.000 1.201 278 G CA 0.182 44.701 45.100 -0.969 0.000 0.962 278 G HN 1.558 nan 8.290 nan 0.000 0.586 279 C N 1.910 121.174 119.300 -0.059 0.000 2.627 279 C HA 0.571 5.046 4.460 0.024 0.000 0.404 279 C C 1.326 176.364 174.990 0.080 0.000 1.340 279 C CA 0.303 59.426 59.018 0.174 0.000 1.758 279 C CB -0.473 27.373 27.740 0.176 0.000 2.501 279 C HN 0.756 nan 8.230 nan 0.000 0.588 280 S N 2.280 118.057 115.700 0.129 0.000 2.580 280 S HA 0.379 4.863 4.470 0.024 0.000 0.274 280 S C 0.757 175.370 174.600 0.023 0.000 1.329 280 S CA -0.403 57.829 58.200 0.053 0.000 1.036 280 S CB 0.805 64.034 63.200 0.047 0.000 0.919 280 S HN 1.016 nan 8.310 nan 0.000 0.515 281 G N 0.932 109.728 108.800 -0.007 0.000 2.363 281 G HA2 0.415 4.389 3.960 0.024 0.000 0.285 281 G HA3 0.415 4.389 3.960 0.024 0.000 0.285 281 G C 0.913 175.794 174.900 -0.032 0.000 1.084 281 G CA -0.091 44.998 45.100 -0.018 0.000 1.216 281 G HN 1.409 nan 8.290 nan 0.000 0.429 282 G N 0.976 109.759 108.800 -0.029 0.000 2.370 282 G HA2 0.135 4.109 3.960 0.024 0.000 0.295 282 G HA3 0.135 4.109 3.960 0.024 0.000 0.295 282 G C 0.828 175.666 174.900 -0.104 0.000 1.045 282 G CA 0.345 45.417 45.100 -0.046 0.000 1.199 282 G HN 1.660 nan 8.290 nan 0.000 0.513 283 A N -0.376 122.350 122.820 -0.156 0.000 2.070 283 A HA 0.694 5.028 4.320 0.024 0.000 0.202 283 A C 0.452 177.612 177.584 -0.706 0.000 1.277 283 A CA 0.928 52.694 52.037 -0.452 0.000 0.872 283 A CB 0.647 19.319 19.000 -0.546 0.000 0.933 283 A HN 0.901 nan 8.150 nan 0.000 0.475 284 Y N -0.578 119.716 120.300 -0.010 0.000 2.524 284 Y HA 0.412 4.978 4.550 0.026 0.000 0.347 284 Y C 0.040 175.912 175.900 -0.046 0.000 1.005 284 Y CA -1.161 56.920 58.100 -0.031 0.000 1.025 284 Y CB 1.456 39.883 38.460 -0.055 0.000 1.275 284 Y HN 0.082 nan 8.280 nan 0.000 0.460 285 D N 1.378 121.825 120.400 0.078 0.000 2.301 285 D HA 0.174 4.828 4.640 0.024 0.000 0.206 285 D C -0.018 176.187 176.300 -0.160 0.000 0.979 285 D CA 1.219 55.194 54.000 -0.041 0.000 0.874 285 D CB 1.205 41.964 40.800 -0.068 0.000 0.968 285 D HN 0.351 nan 8.370 nan 0.000 0.510 286 I N 1.457 121.918 120.570 -0.182 0.000 2.499 286 I HA 0.314 4.498 4.170 0.024 0.000 0.288 286 I C -0.776 175.197 176.117 -0.240 0.000 1.048 286 I CA -0.600 60.510 61.300 -0.317 0.000 1.062 286 I CB 2.735 40.357 38.000 -0.631 0.000 1.238 286 I HN -0.324 nan 8.210 nan 0.000 0.426 287 I N 6.837 127.273 120.570 -0.222 0.000 2.382 287 I HA 0.432 4.617 4.170 0.024 0.000 0.286 287 I C -0.376 175.594 176.117 -0.244 0.000 1.002 287 I CA -0.456 60.688 61.300 -0.259 0.000 1.135 287 I CB 1.559 39.434 38.000 -0.209 0.000 1.288 287 I HN 0.365 nan 8.210 nan 0.000 0.448 288 I N 5.624 126.035 120.570 -0.264 0.000 2.321 288 I HA 0.239 4.424 4.170 0.024 0.000 0.291 288 I C -0.372 175.631 176.117 -0.190 0.000 0.998 288 I CA -0.373 60.814 61.300 -0.189 0.000 1.227 288 I CB 1.323 39.234 38.000 -0.148 0.000 1.368 288 I HN 0.568 nan 8.210 nan 0.000 0.466 289 C N 5.181 124.421 119.300 -0.100 0.000 2.146 289 C HA 0.235 4.709 4.460 0.024 0.000 0.338 289 C C 0.480 175.519 174.990 0.081 0.000 1.074 289 C CA -0.583 58.443 59.018 0.013 0.000 1.527 289 C CB -0.903 26.886 27.740 0.083 0.000 1.915 289 C HN 0.599 nan 8.230 nan 0.000 0.453 290 D N 1.880 122.319 120.400 0.065 0.000 2.339 290 D HA 0.098 4.752 4.640 0.024 0.000 0.245 290 D C 0.783 177.193 176.300 0.183 0.000 1.115 290 D CA 0.649 54.711 54.000 0.104 0.000 0.917 290 D CB 0.689 41.533 40.800 0.072 0.000 1.192 290 D HN 0.568 nan 8.370 nan 0.000 0.428 291 E N 0.886 121.190 120.200 0.173 0.000 2.539 291 E HA -0.246 4.118 4.350 0.024 0.000 0.253 291 E C 1.381 177.948 176.600 -0.057 0.000 1.145 291 E CA 0.717 57.193 56.400 0.127 0.000 0.738 291 E CB -2.429 27.311 29.700 0.067 0.000 1.308 291 E HN 0.608 nan 8.360 nan 0.000 0.409 292 C N -0.369 118.978 119.300 0.080 0.000 2.434 292 C HA -0.089 4.385 4.460 0.024 0.000 0.298 292 C C 2.172 177.165 174.990 0.007 0.000 1.495 292 C CA 0.828 59.867 59.018 0.036 0.000 1.756 292 C CB -1.370 26.424 27.740 0.091 0.000 1.647 292 C HN 0.589 nan 8.230 nan 0.000 0.579 293 H N 0.073 119.170 119.070 0.044 0.000 2.551 293 H HA 0.164 4.730 4.556 0.017 0.000 0.266 293 H C 0.603 175.938 175.328 0.012 0.000 0.964 293 H CA 0.624 56.694 56.048 0.036 0.000 1.180 293 H CB -0.690 29.084 29.762 0.019 0.000 1.408 293 H HN 0.476 nan 8.280 nan 0.000 0.563 294 S N 2.174 117.488 115.700 -0.645 0.000 2.525 294 S HA 0.052 4.536 4.470 0.024 0.000 0.285 294 S C 1.026 175.450 174.600 -0.294 0.000 1.283 294 S CA 0.427 58.368 58.200 -0.432 0.000 1.072 294 S CB 0.822 63.782 63.200 -0.399 0.000 0.867 294 S HN 0.646 nan 8.310 nan 0.000 0.492 295 T N -1.386 113.022 114.554 -0.244 0.000 3.243 295 T HA 0.124 4.489 4.350 0.024 0.000 0.264 295 T C 0.054 174.510 174.700 -0.407 0.000 1.000 295 T CA -0.831 61.036 62.100 -0.388 0.000 0.901 295 T CB -0.529 68.218 68.868 -0.201 0.000 1.083 295 T HN 0.723 nan 8.240 nan 0.000 0.559 296 D N 1.125 121.327 120.400 -0.330 0.000 2.313 296 D HA 0.109 4.764 4.640 0.024 0.000 0.247 296 D C 1.317 177.411 176.300 -0.343 0.000 1.094 296 D CA -0.139 53.697 54.000 -0.274 0.000 0.925 296 D CB 1.833 42.512 40.800 -0.201 0.000 1.188 296 D HN 0.241 nan 8.370 nan 0.000 0.430 297 S N 1.891 117.418 115.700 -0.288 0.000 2.387 297 S HA -0.237 4.248 4.470 0.024 0.000 0.230 297 S C 1.730 176.172 174.600 -0.265 0.000 1.035 297 S CA 1.665 59.692 58.200 -0.289 0.000 1.014 297 S CB -0.946 62.117 63.200 -0.229 0.000 0.836 297 S HN 0.637 nan 8.310 nan 0.000 0.466 298 T N 1.906 116.335 114.554 -0.208 0.000 2.821 298 T HA -0.057 4.308 4.350 0.024 0.000 0.267 298 T C 1.984 176.525 174.700 -0.265 0.000 1.046 298 T CA 1.861 63.870 62.100 -0.153 0.000 1.139 298 T CB -0.903 67.919 68.868 -0.076 0.000 0.871 298 T HN 0.606 nan 8.240 nan 0.000 0.454 299 T N 2.076 116.381 114.554 -0.415 0.000 2.737 299 T HA 0.096 4.461 4.350 0.024 0.000 0.265 299 T C 2.011 176.321 174.700 -0.650 0.000 1.038 299 T CA 0.755 62.381 62.100 -0.790 0.000 1.144 299 T CB -0.364 68.086 68.868 -0.698 0.000 0.866 299 T HN 0.297 nan 8.240 nan 0.000 0.434 300 I N 0.762 120.996 120.570 -0.560 0.000 2.208 300 I HA -0.143 4.042 4.170 0.024 0.000 0.245 300 I C 2.400 178.224 176.117 -0.488 0.000 1.097 300 I CA 1.169 62.048 61.300 -0.702 0.000 1.363 300 I CB -0.309 37.112 38.000 -0.965 0.000 1.051 300 I HN 0.197 nan 8.210 nan 0.000 0.413 301 L N 0.339 121.341 121.223 -0.368 0.000 2.056 301 L HA -0.133 4.221 4.340 0.024 0.000 0.207 301 L C 2.518 179.308 176.870 -0.135 0.000 1.078 301 L CA 1.711 56.404 54.840 -0.245 0.000 0.749 301 L CB -0.821 41.106 42.059 -0.220 0.000 0.901 301 L HN 0.310 nan 8.230 nan 0.000 0.433 302 G N 0.250 108.975 108.800 -0.124 0.000 2.433 302 G HA2 -0.273 3.702 3.960 0.024 0.000 0.216 302 G HA3 -0.273 3.702 3.960 0.024 0.000 0.216 302 G C 1.513 176.506 174.900 0.156 0.000 1.186 302 G CA 0.888 46.064 45.100 0.126 0.000 0.779 302 G HN 0.345 nan 8.290 nan 0.000 0.543 303 I N 1.342 121.911 120.570 -0.002 0.000 2.286 303 I HA -0.099 4.085 4.170 0.024 0.000 0.248 303 I C 3.036 179.248 176.117 0.159 0.000 1.115 303 I CA 0.972 62.331 61.300 0.100 0.000 1.392 303 I CB -0.411 37.656 38.000 0.112 0.000 1.065 303 I HN 0.266 nan 8.210 nan 0.000 0.418 304 G N 0.066 108.967 108.800 0.168 0.000 2.448 304 G HA2 -0.189 3.785 3.960 0.024 0.000 0.219 304 G HA3 -0.189 3.785 3.960 0.024 0.000 0.219 304 G C 1.625 176.587 174.900 0.102 0.000 1.127 304 G CA 1.246 46.443 45.100 0.162 0.000 0.766 304 G HN 0.305 nan 8.290 nan 0.000 0.552 305 T N 0.608 115.227 114.554 0.109 0.000 2.904 305 T HA -0.030 4.334 4.350 0.024 0.000 0.267 305 T C 2.530 177.342 174.700 0.187 0.000 1.059 305 T CA 0.917 63.090 62.100 0.122 0.000 1.137 305 T CB -0.026 68.922 68.868 0.132 0.000 0.879 305 T HN 0.079 nan 8.240 nan 0.000 0.467 306 V N 1.770 121.816 119.914 0.220 0.000 2.307 306 V HA -0.042 4.092 4.120 0.024 0.000 0.245 306 V C 2.407 178.565 176.094 0.106 0.000 1.045 306 V CA 1.325 63.720 62.300 0.159 0.000 1.024 306 V CB -0.652 31.188 31.823 0.028 0.000 0.651 306 V HN 0.448 nan 8.190 nan 0.000 0.449 307 L N 0.221 121.503 121.223 0.099 0.000 2.450 307 L HA -0.175 4.179 4.340 0.024 0.000 0.224 307 L C 1.981 178.891 176.870 0.066 0.000 1.149 307 L CA 1.769 56.668 54.840 0.098 0.000 0.816 307 L CB -0.462 41.645 42.059 0.080 0.000 0.932 307 L HN 0.468 nan 8.230 nan 0.000 0.449 308 D N -1.342 119.085 120.400 0.046 0.000 2.423 308 D HA -0.071 4.584 4.640 0.024 0.000 0.212 308 D C 2.001 178.281 176.300 -0.033 0.000 1.060 308 D CA 0.422 54.427 54.000 0.008 0.000 0.872 308 D CB 0.434 41.246 40.800 0.020 0.000 1.012 308 D HN 0.217 nan 8.370 nan 0.000 0.503 309 Q N -0.367 119.425 119.800 -0.014 0.000 2.378 309 Q HA 0.334 4.689 4.340 0.024 0.000 0.229 309 Q C 1.966 177.922 176.000 -0.072 0.000 0.882 309 Q CA 0.373 56.156 55.803 -0.033 0.000 0.936 309 Q CB 0.581 29.329 28.738 0.016 0.000 1.092 309 Q HN 0.204 nan 8.270 nan 0.000 0.535 310 A N 2.452 125.232 122.820 -0.066 0.000 1.859 310 A HA -0.356 3.978 4.320 0.024 0.000 0.218 310 A C 1.977 179.371 177.584 -0.317 0.000 1.242 310 A CA 2.166 54.150 52.037 -0.089 0.000 0.661 310 A CB -0.862 18.172 19.000 0.058 0.000 0.842 310 A HN 0.473 nan 8.150 nan 0.000 0.455 311 E N -1.221 118.444 120.200 -0.891 0.000 2.048 311 E HA -0.233 4.131 4.350 0.024 0.000 0.202 311 E C 2.033 178.397 176.600 -0.393 0.000 1.021 311 E CA 2.232 58.026 56.400 -1.010 0.000 0.825 311 E CB -0.403 28.453 29.700 -1.407 0.000 0.756 311 E HN 0.593 nan 8.360 nan 0.000 0.454 312 T N 0.502 114.881 114.554 -0.291 0.000 2.759 312 T HA -0.152 4.212 4.350 0.024 0.000 0.269 312 T C 1.797 176.436 174.700 -0.101 0.000 1.042 312 T CA 1.323 63.331 62.100 -0.154 0.000 1.140 312 T CB -0.350 68.449 68.868 -0.114 0.000 0.864 312 T HN 0.379 nan 8.240 nan 0.000 0.455 313 A N 0.298 123.064 122.820 -0.091 0.000 2.209 313 A HA 0.436 4.771 4.320 0.024 0.000 0.212 313 A C 2.150 179.718 177.584 -0.027 0.000 1.158 313 A CA 1.280 53.295 52.037 -0.035 0.000 0.742 313 A CB -0.827 18.179 19.000 0.011 0.000 0.790 313 A HN 0.790 nan 8.150 nan 0.000 0.472 314 G N -2.191 106.578 108.800 -0.050 0.000 2.232 314 G HA2 0.116 4.091 3.960 0.024 0.000 0.226 314 G HA3 0.116 4.091 3.960 0.024 0.000 0.226 314 G C 0.573 175.479 174.900 0.010 0.000 0.996 314 G CA 0.221 45.308 45.100 -0.022 0.000 0.626 314 G HN 1.634 nan 8.290 nan 0.000 0.509 315 A N 0.283 123.120 122.820 0.028 0.000 2.555 315 A HA 0.546 4.880 4.320 0.024 0.000 0.233 315 A C 1.492 179.174 177.584 0.163 0.000 1.060 315 A CA 1.091 53.177 52.037 0.082 0.000 0.759 315 A CB 0.242 19.312 19.000 0.117 0.000 0.995 315 A HN 0.320 nan 8.150 nan 0.000 0.506 316 R N -0.237 120.305 120.500 0.071 0.000 2.254 316 R HA 0.271 4.626 4.340 0.024 0.000 0.193 316 R C -0.472 175.782 176.300 -0.076 0.000 0.929 316 R CA 0.341 56.466 56.100 0.042 0.000 1.038 316 R CB -0.409 29.835 30.300 -0.094 0.000 1.009 316 R HN 0.660 nan 8.270 nan 0.000 0.512 317 L N -0.537 120.598 121.223 -0.147 0.000 2.545 317 L HA 0.432 4.786 4.340 0.024 0.000 0.258 317 L C -1.647 175.077 176.870 -0.242 0.000 0.942 317 L CA -0.748 53.903 54.840 -0.315 0.000 0.855 317 L CB 2.451 44.288 42.059 -0.370 0.000 1.374 317 L HN -0.286 nan 8.230 nan 0.000 0.411 318 V N 4.428 124.174 119.914 -0.280 0.000 2.495 318 V HA 0.666 4.800 4.120 0.024 0.000 0.298 318 V C -0.748 175.213 176.094 -0.221 0.000 1.031 318 V CA -0.666 61.525 62.300 -0.181 0.000 0.871 318 V CB 2.002 33.782 31.823 -0.071 0.000 0.988 318 V HN 0.532 nan 8.190 nan 0.000 0.432 319 V N 6.219 126.024 119.914 -0.182 0.000 2.378 319 V HA 0.422 4.556 4.120 0.024 0.000 0.288 319 V C -0.178 175.847 176.094 -0.115 0.000 1.016 319 V CA -0.436 61.774 62.300 -0.149 0.000 0.840 319 V CB 1.623 33.394 31.823 -0.087 0.000 0.994 319 V HN 0.653 nan 8.190 nan 0.000 0.431 320 L N 5.217 126.353 121.223 -0.144 0.000 2.352 320 L HA 0.636 4.990 4.340 0.024 0.000 0.272 320 L C 0.632 177.535 176.870 0.055 0.000 1.109 320 L CA -0.137 54.663 54.840 -0.065 0.000 0.952 320 L CB 0.683 42.645 42.059 -0.162 0.000 1.314 320 L HN 0.704 nan 8.230 nan 0.000 0.427 321 A N 2.226 125.088 122.820 0.070 0.000 2.309 321 A HA 0.767 5.102 4.320 0.024 0.000 0.298 321 A C 0.012 177.691 177.584 0.157 0.000 1.165 321 A CA -0.257 51.847 52.037 0.112 0.000 0.821 321 A CB 1.400 20.438 19.000 0.064 0.000 1.102 321 A HN 0.493 nan 8.150 nan 0.000 0.500 322 T N 0.105 114.766 114.554 0.178 0.000 2.977 322 T HA 0.493 4.857 4.350 0.024 0.000 0.345 322 T C 0.344 175.084 174.700 0.066 0.000 1.562 322 T CA 0.363 62.566 62.100 0.172 0.000 1.090 322 T CB 1.174 70.178 68.868 0.227 0.000 1.383 322 T HN 1.406 nan 8.240 nan 0.000 0.484 323 A N 1.882 124.698 122.820 -0.006 0.000 2.195 323 A HA 0.355 4.689 4.320 0.024 0.000 0.210 323 A C 1.047 178.542 177.584 -0.148 0.000 1.165 323 A CA 1.030 53.030 52.037 -0.062 0.000 0.806 323 A CB -0.093 18.876 19.000 -0.051 0.000 0.847 323 A HN 1.084 nan 8.150 nan 0.000 0.482 324 T N -1.165 113.250 114.554 -0.231 0.000 3.327 324 T HA 0.522 4.886 4.350 0.024 0.000 0.373 324 T C -3.027 171.548 174.700 -0.209 0.000 1.589 324 T CA -1.952 59.992 62.100 -0.259 0.000 1.497 324 T CB 0.946 69.600 68.868 -0.357 0.000 1.032 324 T HN -0.071 nan 8.240 nan 0.000 0.640 325 P HA 0.201 nan 4.420 nan 0.000 0.271 325 P C -2.551 174.666 177.300 -0.138 0.000 1.233 325 P CA -0.977 61.941 63.100 -0.303 0.000 0.795 325 P CB -0.415 30.822 31.700 -0.771 0.000 0.936 326 P HA 0.097 nan 4.420 nan 0.000 0.268 326 P C 0.623 177.900 177.300 -0.039 0.000 1.204 326 P CA 1.247 64.340 63.100 -0.012 0.000 0.768 326 P CB 0.014 31.724 31.700 0.017 0.000 0.842 327 G N 1.394 110.179 108.800 -0.024 0.000 2.142 327 G HA2 -0.202 3.772 3.960 0.024 0.000 0.225 327 G HA3 -0.202 3.772 3.960 0.024 0.000 0.225 327 G C 0.279 175.150 174.900 -0.048 0.000 1.015 327 G CA -0.285 44.797 45.100 -0.031 0.000 0.716 327 G HN 0.538 nan 8.290 nan 0.000 0.508 328 S N -0.961 114.702 115.700 -0.061 0.000 2.617 328 S HA 0.713 5.198 4.470 0.024 0.000 0.269 328 S C 0.459 175.023 174.600 -0.061 0.000 1.292 328 S CA 0.141 58.295 58.200 -0.076 0.000 1.010 328 S CB 2.045 65.181 63.200 -0.106 0.000 0.944 328 S HN 1.518 nan 8.310 nan 0.000 0.536 329 V N -0.073 119.803 119.914 -0.062 0.000 2.638 329 V HA 0.528 4.663 4.120 0.024 0.000 0.306 329 V C -0.011 176.045 176.094 -0.064 0.000 1.052 329 V CA -1.008 61.259 62.300 -0.056 0.000 0.885 329 V CB 0.977 32.773 31.823 -0.045 0.000 0.999 329 V HN 0.734 nan 8.190 nan 0.000 0.424 330 T N 3.986 118.498 114.554 -0.070 0.000 2.905 330 T HA 0.335 4.699 4.350 0.024 0.000 0.299 330 T C 0.121 174.781 174.700 -0.067 0.000 1.024 330 T CA 0.398 62.451 62.100 -0.079 0.000 1.151 330 T CB 0.515 69.323 68.868 -0.100 0.000 0.987 330 T HN 0.757 nan 8.240 nan 0.000 0.535 331 V N 6.037 125.916 119.914 -0.059 0.000 2.628 331 V HA 0.362 4.497 4.120 0.024 0.000 0.306 331 V C -2.103 173.974 176.094 -0.029 0.000 1.045 331 V CA -2.279 59.994 62.300 -0.045 0.000 0.905 331 V CB 1.367 33.162 31.823 -0.047 0.000 0.997 331 V HN 0.678 nan 8.190 nan 0.000 0.436 332 P HA 0.037 nan 4.420 nan 0.000 0.261 332 P C -0.556 176.765 177.300 0.035 0.000 1.183 332 P CA 0.328 63.438 63.100 0.017 0.000 0.761 332 P CB 0.037 31.747 31.700 0.017 0.000 0.785 333 H N 5.482 124.534 119.070 -0.030 0.000 2.502 333 H HA 0.177 4.747 4.556 0.025 0.000 0.327 333 H C -1.684 173.641 175.328 -0.006 0.000 1.099 333 H CA -2.101 53.932 56.048 -0.026 0.000 1.323 333 H CB 1.063 30.803 29.762 -0.038 0.000 1.450 333 H HN 0.248 nan 8.280 nan 0.000 0.502 334 P HA -0.185 nan 4.420 nan 0.000 0.211 334 P C 0.888 178.313 177.300 0.208 0.000 1.181 334 P CA 1.350 64.474 63.100 0.039 0.000 0.929 334 P CB 0.360 31.997 31.700 -0.104 0.000 0.789 335 N N -0.575 118.345 118.700 0.367 0.000 2.575 335 N HA 0.022 4.776 4.740 0.024 0.000 0.192 335 N C 0.282 175.868 175.510 0.126 0.000 1.200 335 N CA 0.699 53.875 53.050 0.209 0.000 0.897 335 N CB -0.228 38.365 38.487 0.177 0.000 0.990 335 N HN 0.291 nan 8.380 nan 0.000 0.449 336 I N 0.190 120.863 120.570 0.173 0.000 2.465 336 I HA 0.219 4.404 4.170 0.024 0.000 0.291 336 I C -0.141 176.048 176.117 0.119 0.000 1.014 336 I CA -0.700 60.646 61.300 0.077 0.000 1.093 336 I CB 2.439 40.417 38.000 -0.036 0.000 1.267 336 I HN -0.182 nan 8.210 nan 0.000 0.431 337 E N 5.825 126.099 120.200 0.124 0.000 2.182 337 E HA 0.307 4.671 4.350 0.024 0.000 0.258 337 E C -1.025 175.690 176.600 0.192 0.000 0.879 337 E CA -0.541 55.940 56.400 0.135 0.000 0.754 337 E CB 1.162 30.923 29.700 0.102 0.000 1.162 337 E HN 0.502 nan 8.360 nan 0.000 0.419 338 E N 2.128 122.474 120.200 0.243 0.000 2.313 338 E HA 0.328 4.692 4.350 0.024 0.000 0.276 338 E C -0.895 175.915 176.600 0.351 0.000 1.031 338 E CA -0.480 56.154 56.400 0.391 0.000 0.857 338 E CB 1.809 31.771 29.700 0.437 0.000 1.040 338 E HN 0.173 nan 8.360 nan 0.000 0.408 339 V N 2.044 122.133 119.914 0.291 0.000 2.668 339 V HA 0.439 4.573 4.120 0.024 0.000 0.304 339 V C -0.007 175.795 176.094 -0.486 0.000 1.071 339 V CA -0.912 61.396 62.300 0.015 0.000 0.894 339 V CB 1.682 33.483 31.823 -0.037 0.000 1.008 339 V HN 0.847 nan 8.190 nan 0.000 0.425 340 A N 5.059 127.431 122.820 -0.746 0.000 2.310 340 A HA 0.821 5.156 4.320 0.024 0.000 0.260 340 A C -0.363 176.852 177.584 -0.615 0.000 1.112 340 A CA -0.181 51.110 52.037 -1.243 0.000 0.804 340 A CB 0.386 18.965 19.000 -0.701 0.000 1.081 340 A HN 0.781 nan 8.150 nan 0.000 0.499 341 L N -0.061 120.864 121.223 -0.497 0.000 2.304 341 L HA 0.678 5.032 4.340 0.024 0.000 0.268 341 L C 0.600 177.374 176.870 -0.160 0.000 1.010 341 L CA -0.351 54.326 54.840 -0.271 0.000 0.813 341 L CB 2.058 43.986 42.059 -0.219 0.000 1.315 341 L HN 0.986 nan 8.230 nan 0.000 0.445 342 S N -1.733 113.905 115.700 -0.103 0.000 2.776 342 S HA 0.311 4.796 4.470 0.024 0.000 0.292 342 S C 0.296 174.876 174.600 -0.032 0.000 1.187 342 S CA -0.437 57.728 58.200 -0.058 0.000 0.834 342 S CB 1.400 64.566 63.200 -0.056 0.000 1.199 342 S HN 0.408 nan 8.310 nan 0.000 0.514 343 S N 0.757 116.447 115.700 -0.018 0.000 2.474 343 S HA 0.062 4.547 4.470 0.024 0.000 0.235 343 S C 0.545 175.136 174.600 -0.014 0.000 0.997 343 S CA 0.816 59.012 58.200 -0.007 0.000 0.949 343 S CB -0.600 62.598 63.200 -0.003 0.000 0.766 343 S HN 0.799 nan 8.310 nan 0.000 0.517 344 T N 3.025 117.564 114.554 -0.025 0.000 2.771 344 T HA 0.485 4.850 4.350 0.024 0.000 0.277 344 T C 0.416 175.094 174.700 -0.036 0.000 0.919 344 T CA 0.256 62.338 62.100 -0.029 0.000 1.163 344 T CB 0.089 68.936 68.868 -0.035 0.000 0.876 344 T HN 0.453 nan 8.240 nan 0.000 0.545 345 G N 2.516 111.300 108.800 -0.027 0.000 2.361 345 G HA2 0.344 4.318 3.960 0.024 0.000 0.299 345 G HA3 0.344 4.318 3.960 0.024 0.000 0.299 345 G C -0.087 174.802 174.900 -0.018 0.000 1.544 345 G CA -0.799 44.282 45.100 -0.031 0.000 0.860 345 G HN 0.314 nan 8.290 nan 0.000 0.610 346 E N -0.200 119.989 120.200 -0.019 0.000 2.476 346 E HA 0.155 4.520 4.350 0.024 0.000 0.199 346 E C 0.527 177.128 176.600 0.002 0.000 1.021 346 E CA 0.238 56.633 56.400 -0.009 0.000 0.907 346 E CB 0.940 30.633 29.700 -0.012 0.000 0.974 346 E HN 0.318 nan 8.360 nan 0.000 0.489 347 I N 3.119 123.692 120.570 0.005 0.000 2.420 347 I HA 0.337 4.521 4.170 0.024 0.000 0.282 347 I C -2.644 173.516 176.117 0.072 0.000 1.019 347 I CA -2.935 58.384 61.300 0.032 0.000 1.130 347 I CB 1.249 39.263 38.000 0.023 0.000 1.262 347 I HN -0.312 nan 8.210 nan 0.000 0.454 348 P HA 0.145 nan 4.420 nan 0.000 0.268 348 P C -0.308 177.118 177.300 0.211 0.000 1.204 348 P CA 0.323 63.483 63.100 0.100 0.000 0.768 348 P CB 1.043 32.767 31.700 0.040 0.000 0.842 349 F N 2.405 122.371 119.950 0.028 0.000 2.123 349 F HA 0.382 4.921 4.527 0.020 0.000 0.207 349 F C -0.017 175.836 175.800 0.088 0.000 1.198 349 F CA 0.230 58.304 58.000 0.124 0.000 1.265 349 F CB 0.086 39.192 39.000 0.176 0.000 1.722 349 F HN 0.111 nan 8.300 nan 0.000 0.351 350 Y N 0.933 121.213 120.300 -0.034 0.000 2.562 350 Y HA 0.491 5.057 4.550 0.027 0.000 0.363 350 Y C 0.636 176.532 175.900 -0.007 0.000 0.991 350 Y CA -0.475 57.546 58.100 -0.131 0.000 1.121 350 Y CB 1.055 39.367 38.460 -0.246 0.000 1.159 350 Y HN 0.579 nan 8.280 nan 0.000 0.651 351 G N 0.180 109.034 108.800 0.090 0.000 2.218 351 G HA2 -0.240 3.735 3.960 0.024 0.000 0.216 351 G HA3 -0.240 3.735 3.960 0.024 0.000 0.216 351 G C 0.349 175.297 174.900 0.080 0.000 0.994 351 G CA -0.008 45.135 45.100 0.071 0.000 0.637 351 G HN 0.356 nan 8.290 nan 0.000 0.505 352 K N -0.224 120.253 120.400 0.129 0.000 1.884 352 K HA 0.979 5.314 4.320 0.024 0.000 0.250 352 K C 0.040 176.707 176.600 0.112 0.000 1.009 352 K CA 0.296 56.641 56.287 0.097 0.000 0.925 352 K CB 1.017 33.563 32.500 0.077 0.000 1.839 352 K HN 1.076 nan 8.250 nan 0.000 0.735 353 A N -0.020 122.838 122.820 0.063 0.000 2.594 353 A HA 0.777 5.112 4.320 0.024 0.000 0.291 353 A C -1.517 176.044 177.584 -0.037 0.000 1.105 353 A CA -0.603 51.460 52.037 0.042 0.000 0.694 353 A CB 0.907 19.916 19.000 0.015 0.000 1.291 353 A HN 0.448 nan 8.150 nan 0.000 0.410 354 I N 1.485 122.017 120.570 -0.064 0.000 2.410 354 I HA 0.325 4.509 4.170 0.024 0.000 0.286 354 I C -2.513 173.539 176.117 -0.108 0.000 1.009 354 I CA -2.132 59.081 61.300 -0.145 0.000 1.111 354 I CB 2.309 40.171 38.000 -0.230 0.000 1.262 354 I HN 0.322 nan 8.210 nan 0.000 0.443 355 P HA 0.004 nan 4.420 nan 0.000 0.264 355 P C 0.781 178.025 177.300 -0.094 0.000 1.193 355 P CA 0.037 63.085 63.100 -0.087 0.000 0.763 355 P CB 0.807 32.454 31.700 -0.087 0.000 0.810 356 I N 4.622 125.151 120.570 -0.067 0.000 2.208 356 I HA -0.295 3.889 4.170 0.024 0.000 0.245 356 I C 1.721 177.795 176.117 -0.072 0.000 1.097 356 I CA 1.930 63.193 61.300 -0.063 0.000 1.363 356 I CB -0.527 37.450 38.000 -0.038 0.000 1.051 356 I HN 0.384 nan 8.210 nan 0.000 0.413 357 E N -1.199 118.964 120.200 -0.061 0.000 2.274 357 E HA -0.143 4.221 4.350 0.024 0.000 0.194 357 E C 1.916 178.469 176.600 -0.077 0.000 0.996 357 E CA 1.493 57.862 56.400 -0.051 0.000 0.840 357 E CB -1.259 28.421 29.700 -0.033 0.000 0.772 357 E HN 0.348 nan 8.360 nan 0.000 0.491 358 T N 1.018 115.504 114.554 -0.113 0.000 2.849 358 T HA -0.071 4.293 4.350 0.024 0.000 0.270 358 T C 1.414 175.934 174.700 -0.300 0.000 1.066 358 T CA 1.560 63.567 62.100 -0.155 0.000 1.130 358 T CB -0.312 68.456 68.868 -0.167 0.000 0.864 358 T HN 0.538 nan 8.240 nan 0.000 0.481 359 I N -2.386 117.978 120.570 -0.344 0.000 3.994 359 I HA 0.458 4.643 4.170 0.024 0.000 0.323 359 I C 1.503 177.495 176.117 -0.208 0.000 1.501 359 I CA -0.470 60.455 61.300 -0.626 0.000 1.112 359 I CB 0.120 37.788 38.000 -0.552 0.000 1.254 359 I HN -0.096 nan 8.210 nan 0.000 0.495 360 K N 2.414 122.762 120.400 -0.087 0.000 2.001 360 K HA -0.016 4.319 4.320 0.024 0.000 0.214 360 K C 1.011 177.646 176.600 0.058 0.000 1.050 360 K CA 1.891 58.173 56.287 -0.008 0.000 0.934 360 K CB -0.117 32.381 32.500 -0.004 0.000 0.718 360 K HN 0.556 nan 8.250 nan 0.000 0.443 361 G N -1.353 107.516 108.800 0.114 0.000 2.537 361 G HA2 0.538 4.512 3.960 0.024 0.000 0.308 361 G HA3 0.538 4.512 3.960 0.024 0.000 0.308 361 G C -0.578 174.457 174.900 0.225 0.000 1.237 361 G CA -0.283 44.897 45.100 0.134 0.000 0.968 361 G HN 0.621 nan 8.290 nan 0.000 0.481 362 G N -0.498 108.358 108.800 0.094 0.000 2.685 362 G HA2 -0.053 3.921 3.960 0.024 0.000 0.387 362 G HA3 -0.053 3.921 3.960 0.024 0.000 0.387 362 G C -0.531 174.280 174.900 -0.148 0.000 1.324 362 G CA -0.760 44.313 45.100 -0.046 0.000 0.878 362 G HN 0.776 nan 8.290 nan 0.000 0.527 363 R N 0.812 121.139 120.500 -0.289 0.000 2.255 363 R HA 0.575 4.930 4.340 0.024 0.000 0.326 363 R C -0.285 175.851 176.300 -0.273 0.000 0.986 363 R CA -0.689 55.331 56.100 -0.133 0.000 0.847 363 R CB 1.023 31.305 30.300 -0.031 0.000 1.111 363 R HN 0.612 nan 8.270 nan 0.000 0.452 364 H N 1.960 121.164 119.070 0.223 0.000 2.797 364 H HA 0.393 4.965 4.556 0.025 0.000 0.372 364 H C -1.122 174.064 175.328 -0.237 0.000 1.168 364 H CA -1.027 55.061 56.048 0.067 0.000 1.163 364 H CB 2.492 32.244 29.762 -0.017 0.000 1.778 364 H HN 0.195 nan 8.280 nan 0.000 0.551 365 L N 2.895 123.881 121.223 -0.395 0.000 2.372 365 L HA 0.351 4.705 4.340 0.024 0.000 0.274 365 L C -1.373 175.211 176.870 -0.477 0.000 0.988 365 L CA -0.558 53.806 54.840 -0.793 0.000 0.833 365 L CB 0.789 41.970 42.059 -1.463 0.000 1.236 365 L HN 0.392 nan 8.230 nan 0.000 0.410 366 I N 5.205 125.555 120.570 -0.366 0.000 2.354 366 I HA 0.314 4.499 4.170 0.024 0.000 0.292 366 I C -0.497 175.540 176.117 -0.134 0.000 0.989 366 I CA -0.276 60.929 61.300 -0.159 0.000 1.188 366 I CB 0.932 38.932 38.000 -0.000 0.000 1.342 366 I HN 0.478 nan 8.210 nan 0.000 0.457 367 F N 4.590 124.636 119.950 0.160 0.000 2.404 367 F HA 0.402 4.928 4.527 -0.001 0.000 0.354 367 F C 0.376 176.277 175.800 0.169 0.000 1.122 367 F CA -0.317 57.775 58.000 0.152 0.000 1.080 367 F CB 1.370 40.443 39.000 0.121 0.000 1.131 367 F HN 0.391 nan 8.300 nan 0.000 0.471 368 C N 3.312 122.831 119.300 0.366 0.000 2.529 368 C HA 0.270 4.745 4.460 0.024 0.000 0.329 368 C C 1.510 176.650 174.990 0.251 0.000 1.194 368 C CA -0.563 58.615 59.018 0.267 0.000 1.779 368 C CB 1.366 29.286 27.740 0.301 0.000 2.322 368 C HN 0.917 nan 8.230 nan 0.000 0.500 369 H N 0.695 119.823 119.070 0.097 0.000 2.384 369 H HA 0.022 4.592 4.556 0.023 0.000 0.300 369 H C 0.763 176.140 175.328 0.082 0.000 1.057 369 H CA 1.367 57.460 56.048 0.076 0.000 1.370 369 H CB -0.506 29.300 29.762 0.074 0.000 1.417 369 H HN 0.587 nan 8.280 nan 0.000 0.527 370 S N 0.196 115.406 115.700 -0.818 0.000 2.578 370 S HA 0.239 4.724 4.470 0.024 0.000 0.283 370 S C 1.045 175.506 174.600 -0.232 0.000 1.195 370 S CA -0.751 57.096 58.200 -0.589 0.000 1.050 370 S CB 2.883 65.661 63.200 -0.704 0.000 1.012 370 S HN 0.425 nan 8.310 nan 0.000 0.511 371 K N 1.398 121.655 120.400 -0.237 0.000 2.211 371 K HA -0.092 4.243 4.320 0.024 0.000 0.203 371 K C 2.057 178.515 176.600 -0.237 0.000 1.050 371 K CA 1.056 57.159 56.287 -0.307 0.000 0.945 371 K CB -0.096 32.068 32.500 -0.560 0.000 0.732 371 K HN 0.702 nan 8.250 nan 0.000 0.451 372 K N 1.419 121.713 120.400 -0.175 0.000 2.076 372 K HA -0.163 4.171 4.320 0.024 0.000 0.204 372 K C 1.704 178.290 176.600 -0.024 0.000 1.051 372 K CA 1.530 57.761 56.287 -0.093 0.000 0.949 372 K CB -0.144 32.307 32.500 -0.082 0.000 0.726 372 K HN 0.009 nan 8.250 nan 0.000 0.443 373 K N 0.497 120.883 120.400 -0.024 0.000 2.362 373 K HA -0.018 4.316 4.320 0.024 0.000 0.200 373 K C 1.836 178.490 176.600 0.090 0.000 1.046 373 K CA 0.830 57.136 56.287 0.032 0.000 0.952 373 K CB -0.097 32.441 32.500 0.063 0.000 0.753 373 K HN 0.194 nan 8.250 nan 0.000 0.466 374 C N 1.052 120.417 119.300 0.108 0.000 2.457 374 C HA -0.040 4.434 4.460 0.024 0.000 0.278 374 C C 1.942 177.031 174.990 0.166 0.000 1.309 374 C CA 0.624 59.748 59.018 0.177 0.000 1.735 374 C CB -0.475 27.424 27.740 0.264 0.000 1.992 374 C HN 0.544 nan 8.230 nan 0.000 0.493 375 D N 0.285 120.779 120.400 0.157 0.000 2.224 375 D HA -0.068 4.586 4.640 0.024 0.000 0.205 375 D C 2.134 178.484 176.300 0.084 0.000 0.965 375 D CA 0.878 54.957 54.000 0.132 0.000 0.852 375 D CB -0.277 40.600 40.800 0.129 0.000 0.947 375 D HN 0.616 nan 8.370 nan 0.000 0.494 376 E N 0.163 120.405 120.200 0.069 0.000 2.008 376 E HA -0.125 4.239 4.350 0.024 0.000 0.191 376 E C 2.051 178.689 176.600 0.064 0.000 0.986 376 E CA 0.262 56.692 56.400 0.050 0.000 0.807 376 E CB -0.091 29.627 29.700 0.030 0.000 0.766 376 E HN 0.062 nan 8.360 nan 0.000 0.450 377 L N 1.400 122.676 121.223 0.088 0.000 2.013 377 L HA -0.183 4.171 4.340 0.024 0.000 0.212 377 L C 2.195 179.123 176.870 0.096 0.000 1.073 377 L CA 2.295 57.205 54.840 0.116 0.000 0.753 377 L CB -0.811 41.362 42.059 0.191 0.000 0.890 377 L HN 0.067 nan 8.230 nan 0.000 0.432 378 A N -0.591 122.284 122.820 0.093 0.000 1.972 378 A HA -0.055 4.279 4.320 0.024 0.000 0.219 378 A C 2.459 180.075 177.584 0.054 0.000 1.169 378 A CA 1.827 53.906 52.037 0.070 0.000 0.635 378 A CB -1.132 17.910 19.000 0.070 0.000 0.810 378 A HN 0.643 nan 8.150 nan 0.000 0.446 379 A N 0.095 122.948 122.820 0.054 0.000 1.851 379 A HA -0.179 4.155 4.320 0.024 0.000 0.216 379 A C 2.091 179.696 177.584 0.035 0.000 1.195 379 A CA 2.435 54.497 52.037 0.041 0.000 0.622 379 A CB -0.507 18.516 19.000 0.039 0.000 0.831 379 A HN 0.441 nan 8.150 nan 0.000 0.444 380 K N 0.140 120.563 120.400 0.038 0.000 1.991 380 K HA -0.082 4.252 4.320 0.024 0.000 0.212 380 K C 1.841 178.458 176.600 0.028 0.000 1.049 380 K CA 1.869 58.175 56.287 0.032 0.000 0.932 380 K CB -0.838 31.684 32.500 0.037 0.000 0.717 380 K HN 0.453 nan 8.250 nan 0.000 0.441 381 L N 0.139 121.382 121.223 0.033 0.000 2.021 381 L HA -0.242 4.112 4.340 0.024 0.000 0.215 381 L C 2.601 179.484 176.870 0.020 0.000 1.074 381 L CA 1.899 56.753 54.840 0.023 0.000 0.760 381 L CB -0.891 41.183 42.059 0.025 0.000 0.889 381 L HN 0.290 nan 8.230 nan 0.000 0.433 382 S N -0.180 115.535 115.700 0.025 0.000 2.402 382 S HA -0.102 4.382 4.470 0.024 0.000 0.229 382 S C 1.939 176.550 174.600 0.018 0.000 1.021 382 S CA 1.158 59.371 58.200 0.022 0.000 0.974 382 S CB -0.351 62.864 63.200 0.024 0.000 0.800 382 S HN 0.562 nan 8.310 nan 0.000 0.484 383 G N 0.858 109.670 108.800 0.019 0.000 2.422 383 G HA2 -0.064 3.910 3.960 0.024 0.000 0.218 383 G HA3 -0.064 3.910 3.960 0.024 0.000 0.218 383 G C 0.825 175.732 174.900 0.013 0.000 1.140 383 G CA 0.418 45.528 45.100 0.016 0.000 0.775 383 G HN 0.476 nan 8.290 nan 0.000 0.545 384 L N 1.469 122.699 121.223 0.012 0.000 2.747 384 L HA 0.328 4.683 4.340 0.024 0.000 0.248 384 L C 2.021 178.896 176.870 0.008 0.000 1.191 384 L CA 0.664 55.508 54.840 0.008 0.000 1.003 384 L CB -0.383 41.679 42.059 0.005 0.000 1.235 384 L HN 0.376 nan 8.230 nan 0.000 0.426 385 G N -1.322 107.484 108.800 0.010 0.000 2.328 385 G HA2 -0.319 3.655 3.960 0.024 0.000 0.256 385 G HA3 -0.319 3.655 3.960 0.024 0.000 0.256 385 G C 0.636 175.545 174.900 0.013 0.000 1.014 385 G CA 0.315 45.421 45.100 0.011 0.000 0.620 385 G HN 0.318 nan 8.290 nan 0.000 0.530 386 L N 0.875 122.106 121.223 0.014 0.000 2.499 386 L HA 0.124 4.478 4.340 0.024 0.000 0.281 386 L C 1.168 178.052 176.870 0.024 0.000 1.234 386 L CA 0.131 54.982 54.840 0.019 0.000 0.839 386 L CB 0.378 42.445 42.059 0.014 0.000 1.104 386 L HN 0.367 nan 8.230 nan 0.000 0.500 387 N N 1.977 120.696 118.700 0.031 0.000 2.868 387 N HA 0.341 5.095 4.740 0.024 0.000 0.252 387 N C -0.887 174.645 175.510 0.036 0.000 1.130 387 N CA -0.394 52.674 53.050 0.031 0.000 1.026 387 N CB 0.428 38.935 38.487 0.033 0.000 1.335 387 N HN 0.646 nan 8.380 nan 0.000 0.516 388 A N 2.444 125.282 122.820 0.030 0.000 2.330 388 A HA 0.615 4.950 4.320 0.024 0.000 0.327 388 A C -0.254 177.343 177.584 0.021 0.000 1.155 388 A CA -0.598 51.457 52.037 0.029 0.000 0.803 388 A CB 1.261 20.279 19.000 0.031 0.000 1.208 388 A HN 0.342 nan 8.150 nan 0.000 0.477 389 V N -1.133 118.789 119.914 0.013 0.000 2.962 389 V HA 0.966 5.101 4.120 0.024 0.000 0.313 389 V C 0.037 176.129 176.094 -0.003 0.000 1.099 389 V CA -0.506 61.794 62.300 -0.001 0.000 0.971 389 V CB 1.260 33.071 31.823 -0.019 0.000 1.028 389 V HN 1.710 nan 8.190 nan 0.000 0.430 390 A N 2.403 125.213 122.820 -0.016 0.000 2.325 390 A HA 0.911 5.245 4.320 0.024 0.000 0.333 390 A C -1.289 176.200 177.584 -0.157 0.000 1.155 390 A CA -0.652 51.367 52.037 -0.030 0.000 0.814 390 A CB 1.309 20.332 19.000 0.038 0.000 1.206 390 A HN 1.572 nan 8.150 nan 0.000 0.482 391 Y N 1.269 121.366 120.300 -0.339 0.000 2.504 391 Y HA 0.629 5.197 4.550 0.030 0.000 0.344 391 Y C -1.343 174.362 175.900 -0.326 0.000 1.023 391 Y CA -0.833 56.993 58.100 -0.456 0.000 1.020 391 Y CB 1.708 40.023 38.460 -0.242 0.000 1.282 391 Y HN 0.959 nan 8.280 nan 0.000 0.454 392 Y N 1.123 120.943 120.300 -0.800 0.000 2.852 392 Y HA 0.395 4.959 4.550 0.024 0.000 0.350 392 Y C -1.073 174.487 175.900 -0.565 0.000 1.272 392 Y CA -1.991 55.799 58.100 -0.515 0.000 1.086 392 Y CB 0.463 38.804 38.460 -0.199 0.000 1.408 392 Y HN 0.680 nan 8.280 nan 0.000 0.447 393 R N 1.166 121.652 120.500 -0.024 0.000 2.513 393 R HA 0.361 4.715 4.340 0.024 0.000 0.333 393 R C 0.804 177.115 176.300 0.017 0.000 0.925 393 R CA 2.066 58.142 56.100 -0.040 0.000 1.072 393 R CB -0.717 29.578 30.300 -0.009 0.000 0.914 393 R HN 1.275 nan 8.270 nan 0.000 0.408 394 G N 3.807 112.585 108.800 -0.037 0.000 3.435 394 G HA2 -0.196 3.779 3.960 0.024 0.000 0.197 394 G HA3 -0.196 3.779 3.960 0.024 0.000 0.197 394 G C -0.109 174.772 174.900 -0.030 0.000 1.497 394 G CA -0.449 44.654 45.100 0.006 0.000 1.043 394 G HN 0.466 nan 8.290 nan 0.000 0.466 395 L N 2.964 124.115 121.223 -0.121 0.000 2.456 395 L HA 0.436 4.790 4.340 0.024 0.000 0.272 395 L C 0.228 177.086 176.870 -0.021 0.000 1.189 395 L CA -0.303 54.459 54.840 -0.131 0.000 0.846 395 L CB 0.355 42.227 42.059 -0.313 0.000 1.111 395 L HN 0.565 nan 8.230 nan 0.000 0.475 396 D N 1.004 121.436 120.400 0.054 0.000 2.341 396 D HA 0.154 4.809 4.640 0.024 0.000 0.245 396 D C 0.920 177.327 176.300 0.179 0.000 1.106 396 D CA -0.724 53.340 54.000 0.107 0.000 0.905 396 D CB 1.135 41.965 40.800 0.050 0.000 1.202 396 D HN 0.175 nan 8.370 nan 0.000 0.426 397 V N 1.379 121.373 119.914 0.133 0.000 2.568 397 V HA -0.280 3.854 4.120 0.024 0.000 0.253 397 V C 2.300 178.290 176.094 -0.174 0.000 1.072 397 V CA 2.031 64.264 62.300 -0.111 0.000 1.084 397 V CB -1.176 30.576 31.823 -0.119 0.000 0.676 397 V HN 0.792 nan 8.190 nan 0.000 0.469 398 S N -0.045 115.621 115.700 -0.056 0.000 2.488 398 S HA -0.161 4.324 4.470 0.024 0.000 0.246 398 S C 1.795 176.355 174.600 -0.067 0.000 0.992 398 S CA 1.408 59.579 58.200 -0.048 0.000 0.963 398 S CB -0.696 62.498 63.200 -0.010 0.000 0.754 398 S HN 0.403 nan 8.310 nan 0.000 0.519 399 V N 1.584 121.453 119.914 -0.075 0.000 2.427 399 V HA 0.048 4.182 4.120 0.024 0.000 0.248 399 V C 1.238 177.264 176.094 -0.115 0.000 1.051 399 V CA 0.987 63.247 62.300 -0.068 0.000 1.048 399 V CB -0.720 31.086 31.823 -0.029 0.000 0.666 399 V HN 0.556 nan 8.190 nan 0.000 0.456 400 I N 3.369 123.797 120.570 -0.236 0.000 2.352 400 I HA 0.207 4.391 4.170 0.024 0.000 0.290 400 I C -1.980 174.049 176.117 -0.146 0.000 1.036 400 I CA -1.771 59.369 61.300 -0.266 0.000 1.336 400 I CB 0.915 38.551 38.000 -0.606 0.000 1.407 400 I HN 0.136 nan 8.210 nan 0.000 0.497 401 P HA 0.037 nan 4.420 nan 0.000 0.266 401 P C 0.528 177.877 177.300 0.081 0.000 1.215 401 P CA -0.050 63.059 63.100 0.015 0.000 0.763 401 P CB 0.696 32.404 31.700 0.015 0.000 0.806 402 T N 0.683 115.298 114.554 0.101 0.000 2.946 402 T HA -0.042 4.322 4.350 0.024 0.000 0.271 402 T C 1.053 175.772 174.700 0.031 0.000 1.104 402 T CA 1.198 63.377 62.100 0.131 0.000 1.114 402 T CB -0.269 68.645 68.868 0.076 0.000 0.867 402 T HN 0.719 nan 8.240 nan 0.000 0.513 403 S N -0.917 114.794 115.700 0.018 0.000 2.638 403 S HA 0.690 5.174 4.470 0.024 0.000 0.274 403 S C -0.162 174.437 174.600 -0.001 0.000 1.157 403 S CA -0.325 57.868 58.200 -0.012 0.000 0.826 403 S CB 1.852 65.040 63.200 -0.020 0.000 1.139 403 S HN 0.915 nan 8.310 nan 0.000 0.474 404 G N 0.811 109.604 108.800 -0.011 0.000 2.758 404 G HA2 0.048 4.022 3.960 0.024 0.000 0.686 404 G HA3 0.048 4.022 3.960 0.024 0.000 0.686 404 G C -1.215 173.690 174.900 0.008 0.000 1.389 404 G CA -0.466 44.633 45.100 -0.001 0.000 0.845 404 G HN 0.950 nan 8.290 nan 0.000 0.572 405 D N -0.770 119.639 120.400 0.015 0.000 2.488 405 D HA 0.430 5.084 4.640 0.024 0.000 0.238 405 D C 0.575 176.906 176.300 0.051 0.000 1.138 405 D CA 1.362 55.382 54.000 0.033 0.000 0.873 405 D CB 1.574 42.399 40.800 0.042 0.000 1.183 405 D HN 1.199 nan 8.370 nan 0.000 0.458 406 V N 2.826 122.788 119.914 0.080 0.000 3.106 406 V HA 0.342 4.476 4.120 0.024 0.000 0.280 406 V C -1.649 174.529 176.094 0.141 0.000 1.525 406 V CA -0.709 61.647 62.300 0.094 0.000 0.999 406 V CB 1.850 33.723 31.823 0.083 0.000 1.186 406 V HN 0.425 nan 8.190 nan 0.000 0.448 407 I N 5.332 125.967 120.570 0.109 0.000 2.418 407 I HA 0.551 4.736 4.170 0.024 0.000 0.287 407 I C -0.755 175.381 176.117 0.030 0.000 1.008 407 I CA -0.940 60.418 61.300 0.096 0.000 1.104 407 I CB 2.023 40.064 38.000 0.068 0.000 1.264 407 I HN 0.351 nan 8.210 nan 0.000 0.438 408 V N 7.179 127.074 119.914 -0.032 0.000 2.370 408 V HA 0.299 4.434 4.120 0.024 0.000 0.283 408 V C 0.039 176.055 176.094 -0.129 0.000 1.023 408 V CA -0.677 61.571 62.300 -0.088 0.000 0.857 408 V CB 1.765 33.509 31.823 -0.132 0.000 0.985 408 V HN 0.403 nan 8.190 nan 0.000 0.443 409 V N 5.130 125.023 119.914 -0.035 0.000 2.277 409 V HA 0.769 4.903 4.120 0.024 0.000 0.269 409 V C 0.503 176.639 176.094 0.069 0.000 1.036 409 V CA -0.024 62.289 62.300 0.022 0.000 0.821 409 V CB 0.600 32.479 31.823 0.094 0.000 1.052 409 V HN 0.995 nan 8.190 nan 0.000 0.462 410 A N 3.847 126.691 122.820 0.039 0.000 2.437 410 A HA 0.992 5.326 4.320 0.024 0.000 0.288 410 A C 0.307 178.080 177.584 0.315 0.000 1.201 410 A CA -0.079 52.067 52.037 0.182 0.000 0.795 410 A CB 1.793 20.930 19.000 0.229 0.000 1.359 410 A HN 0.672 nan 8.150 nan 0.000 0.435 411 T N -2.537 112.234 114.554 0.362 0.000 2.893 411 T HA 0.387 4.752 4.350 0.024 0.000 0.281 411 T C -0.195 174.766 174.700 0.436 0.000 1.027 411 T CA -0.078 62.234 62.100 0.354 0.000 0.953 411 T CB 0.328 69.320 68.868 0.206 0.000 1.434 411 T HN 0.348 nan 8.240 nan 0.000 0.597 412 D N 0.965 121.504 120.400 0.232 0.000 2.332 412 D HA 0.265 4.919 4.640 0.024 0.000 0.244 412 D C 0.743 177.161 176.300 0.197 0.000 1.136 412 D CA 0.102 54.194 54.000 0.153 0.000 0.884 412 D CB -0.697 40.099 40.800 -0.006 0.000 0.906 412 D HN 0.761 nan 8.370 nan 0.000 0.520 413 A N 0.794 123.758 122.820 0.239 0.000 2.520 413 A HA 0.096 4.430 4.320 0.024 0.000 0.245 413 A C 0.406 178.173 177.584 0.304 0.000 1.072 413 A CA -0.219 51.942 52.037 0.208 0.000 0.761 413 A CB 0.151 19.220 19.000 0.115 0.000 1.004 413 A HN 0.363 nan 8.150 nan 0.000 0.499 414 L N 3.232 124.591 121.223 0.226 0.000 2.410 414 L HA 0.164 4.518 4.340 0.024 0.000 0.273 414 L C 0.586 177.627 176.870 0.285 0.000 1.144 414 L CA 0.017 54.989 54.840 0.220 0.000 0.863 414 L CB 0.369 42.509 42.059 0.135 0.000 1.140 414 L HN 0.786 nan 8.230 nan 0.000 0.463 415 M N 4.456 124.208 119.600 0.253 0.000 3.690 415 M HA 0.098 4.592 4.480 0.024 0.000 0.209 415 M C 0.119 176.518 176.300 0.165 0.000 1.403 415 M CA -0.251 55.144 55.300 0.158 0.000 1.621 415 M CB -0.403 32.252 32.600 0.091 0.000 1.056 415 M HN 0.563 nan 8.290 nan 0.000 0.593 416 T N 1.523 116.165 114.554 0.146 0.000 2.822 416 T HA 0.140 4.505 4.350 0.024 0.000 0.288 416 T C 1.106 175.863 174.700 0.095 0.000 0.991 416 T CA 1.054 63.212 62.100 0.097 0.000 1.176 416 T CB 0.144 69.056 68.868 0.073 0.000 0.951 416 T HN 0.924 nan 8.240 nan 0.000 0.526 417 G N 2.560 111.406 108.800 0.078 0.000 2.291 417 G HA2 -0.164 3.810 3.960 0.024 0.000 0.271 417 G HA3 -0.164 3.810 3.960 0.024 0.000 0.271 417 G C -0.374 174.617 174.900 0.152 0.000 1.099 417 G CA -0.368 44.776 45.100 0.074 0.000 0.919 417 G HN 0.811 nan 8.290 nan 0.000 0.496 418 F N 0.929 120.846 119.950 -0.055 0.000 2.689 418 F HA 0.542 5.076 4.527 0.012 0.000 0.332 418 F C 0.184 175.931 175.800 -0.088 0.000 1.209 418 F CA -0.622 57.329 58.000 -0.081 0.000 1.028 418 F CB 1.291 40.225 39.000 -0.109 0.000 1.291 418 F HN 0.073 nan 8.300 nan 0.000 0.500 419 T N 5.825 119.907 114.554 -0.787 0.000 2.761 419 T HA 0.349 4.713 4.350 0.024 0.000 0.287 419 T C 1.109 175.129 174.700 -1.133 0.000 0.931 419 T CA 0.564 62.234 62.100 -0.717 0.000 1.164 419 T CB 0.612 69.181 68.868 -0.497 0.000 0.876 419 T HN 0.859 nan 8.240 nan 0.000 0.534 420 G N 2.462 110.858 108.800 -0.673 0.000 2.622 420 G HA2 0.070 4.044 3.960 0.024 0.000 0.156 420 G HA3 0.070 4.044 3.960 0.024 0.000 0.156 420 G C 0.114 174.607 174.900 -0.679 0.000 1.775 420 G CA 0.168 44.946 45.100 -0.536 0.000 0.928 420 G HN 0.812 nan 8.290 nan 0.000 0.384 421 D N -1.650 118.534 120.400 -0.361 0.000 4.478 421 D HA -0.124 4.531 4.640 0.024 0.000 0.238 421 D C -1.087 174.923 176.300 -0.482 0.000 1.056 421 D CA 0.463 54.280 54.000 -0.305 0.000 1.245 421 D CB -1.172 39.455 40.800 -0.288 0.000 0.794 421 D HN 0.100 nan 8.370 nan 0.000 0.394 422 F N 1.683 121.595 119.950 -0.064 0.000 2.561 422 F HA 0.352 4.879 4.527 -0.001 0.000 0.321 422 F C 1.671 177.423 175.800 -0.080 0.000 1.065 422 F CA -0.932 57.026 58.000 -0.071 0.000 0.934 422 F CB 1.376 40.356 39.000 -0.032 0.000 1.215 422 F HN -0.003 nan 8.300 nan 0.000 0.471 423 D N 0.118 120.541 120.400 0.038 0.000 2.178 423 D HA -0.046 4.609 4.640 0.024 0.000 0.202 423 D C 0.562 176.918 176.300 0.094 0.000 0.974 423 D CA 1.280 55.272 54.000 -0.014 0.000 0.841 423 D CB 0.146 40.851 40.800 -0.157 0.000 0.953 423 D HN 0.403 nan 8.370 nan 0.000 0.478 424 S N -1.384 114.420 115.700 0.173 0.000 2.625 424 S HA 0.591 5.076 4.470 0.024 0.000 0.271 424 S C -1.105 173.599 174.600 0.173 0.000 1.161 424 S CA -0.900 57.429 58.200 0.214 0.000 0.820 424 S CB 2.572 65.937 63.200 0.275 0.000 1.137 424 S HN -0.182 nan 8.310 nan 0.000 0.470 425 V N 1.650 121.660 119.914 0.160 0.000 2.524 425 V HA 0.462 4.596 4.120 0.024 0.000 0.297 425 V C -1.049 175.095 176.094 0.084 0.000 1.035 425 V CA -0.482 61.900 62.300 0.137 0.000 0.867 425 V CB 1.374 33.383 31.823 0.310 0.000 1.004 425 V HN 0.881 nan 8.190 nan 0.000 0.426 426 I N 4.040 124.589 120.570 -0.035 0.000 2.312 426 I HA 0.443 4.627 4.170 0.024 0.000 0.290 426 I C -0.667 175.485 176.117 0.059 0.000 1.008 426 I CA -0.173 61.041 61.300 -0.145 0.000 1.226 426 I CB 1.540 39.328 38.000 -0.355 0.000 1.371 426 I HN 0.508 nan 8.210 nan 0.000 0.468 427 D N 4.983 125.443 120.400 0.099 0.000 2.256 427 D HA 0.247 4.901 4.640 0.024 0.000 0.246 427 D C 0.702 177.183 176.300 0.301 0.000 1.042 427 D CA -0.724 53.460 54.000 0.306 0.000 0.841 427 D CB 1.821 42.839 40.800 0.364 0.000 1.223 427 D HN 0.673 nan 8.370 nan 0.000 0.470 428 C N 1.930 121.345 119.300 0.191 0.000 2.500 428 C HA 0.252 4.726 4.460 0.024 0.000 0.273 428 C C 0.703 175.569 174.990 -0.207 0.000 1.428 428 C CA -0.295 58.554 59.018 -0.282 0.000 1.766 428 C CB -1.707 25.206 27.740 -1.379 0.000 1.817 428 C HN 0.825 nan 8.230 nan 0.000 0.543 429 N N 1.697 120.378 118.700 -0.031 0.000 2.740 429 N HA -0.152 4.602 4.740 0.024 0.000 0.248 429 N C -0.348 175.135 175.510 -0.045 0.000 1.062 429 N CA 0.742 53.796 53.050 0.007 0.000 0.704 429 N CB -1.576 36.952 38.487 0.068 0.000 0.968 429 N HN 0.924 nan 8.380 nan 0.000 0.547 430 T N -2.754 111.751 114.554 -0.081 0.000 2.993 430 T HA 0.641 5.006 4.350 0.024 0.000 0.312 430 T C -0.360 174.344 174.700 0.007 0.000 1.115 430 T CA -0.680 61.390 62.100 -0.051 0.000 1.027 430 T CB 1.761 70.562 68.868 -0.111 0.000 1.116 430 T HN 0.158 nan 8.240 nan 0.000 0.464 431 C N 2.324 121.642 119.300 0.029 0.000 2.493 431 C HA 0.787 5.261 4.460 0.024 0.000 0.326 431 C C 0.227 175.262 174.990 0.076 0.000 1.200 431 C CA -0.747 58.297 59.018 0.043 0.000 1.739 431 C CB 1.405 29.155 27.740 0.018 0.000 2.300 431 C HN 0.874 nan 8.230 nan 0.000 0.500 432 V N 2.557 122.518 119.914 0.078 0.000 2.383 432 V HA 0.626 4.760 4.120 0.024 0.000 0.275 432 V C 0.376 176.504 176.094 0.056 0.000 1.036 432 V CA 0.329 62.677 62.300 0.080 0.000 0.889 432 V CB 1.205 33.063 31.823 0.059 0.000 0.985 432 V HN 1.019 nan 8.190 nan 0.000 0.459 433 T N 4.155 118.747 114.554 0.063 0.000 2.883 433 T HA 0.472 4.836 4.350 0.024 0.000 0.296 433 T C -1.028 173.718 174.700 0.077 0.000 1.117 433 T CA -0.583 61.554 62.100 0.062 0.000 1.006 433 T CB 1.985 70.892 68.868 0.065 0.000 1.191 433 T HN 0.698 nan 8.240 nan 0.000 0.508 434 Q N 1.428 121.284 119.800 0.093 0.000 2.241 434 Q HA 0.559 4.914 4.340 0.024 0.000 0.254 434 Q C -0.662 175.408 176.000 0.117 0.000 0.917 434 Q CA -0.661 55.215 55.803 0.123 0.000 0.919 434 Q CB 1.903 30.755 28.738 0.191 0.000 1.237 434 Q HN 0.596 nan 8.270 nan 0.000 0.434 435 T N 0.736 115.347 114.554 0.095 0.000 2.893 435 T HA 0.498 4.862 4.350 0.024 0.000 0.291 435 T C -1.504 173.223 174.700 0.046 0.000 1.028 435 T CA -0.625 61.517 62.100 0.070 0.000 0.995 435 T CB 1.733 70.628 68.868 0.045 0.000 1.051 435 T HN 0.359 nan 8.240 nan 0.000 0.470 436 V N 3.230 123.148 119.914 0.007 0.000 2.483 436 V HA 0.726 4.860 4.120 0.024 0.000 0.295 436 V C -1.184 174.745 176.094 -0.276 0.000 1.035 436 V CA -0.527 61.729 62.300 -0.073 0.000 0.896 436 V CB 1.800 33.612 31.823 -0.019 0.000 0.986 436 V HN 1.026 nan 8.190 nan 0.000 0.447 437 D N 4.626 124.868 120.400 -0.263 0.000 2.696 437 D HA 0.403 5.057 4.640 0.024 0.000 0.251 437 D C -0.953 175.181 176.300 -0.277 0.000 1.188 437 D CA -0.357 53.463 54.000 -0.299 0.000 0.876 437 D CB 1.180 41.928 40.800 -0.086 0.000 1.334 437 D HN 0.349 nan 8.370 nan 0.000 0.540 438 F N 2.542 122.511 119.950 0.032 0.000 2.626 438 F HA 0.164 4.706 4.527 0.024 0.000 0.353 438 F C 1.793 177.601 175.800 0.013 0.000 1.230 438 F CA -0.511 57.492 58.000 0.006 0.000 1.298 438 F CB -0.133 38.769 39.000 -0.163 0.000 1.670 438 F HN 0.291 nan 8.300 nan 0.000 0.633 439 S N 0.045 115.834 115.700 0.148 0.000 2.561 439 S HA -0.019 4.465 4.470 0.024 0.000 0.225 439 S C 1.002 175.651 174.600 0.082 0.000 0.977 439 S CA -0.140 58.114 58.200 0.090 0.000 0.926 439 S CB -0.611 62.627 63.200 0.063 0.000 0.769 439 S HN 0.619 nan 8.310 nan 0.000 0.533 440 L N 1.760 123.051 121.223 0.113 0.000 3.742 440 L HA -0.184 4.170 4.340 0.024 0.000 0.431 440 L C -0.911 175.982 176.870 0.038 0.000 1.220 440 L CA 0.762 55.645 54.840 0.072 0.000 0.863 440 L CB -2.054 40.031 42.059 0.044 0.000 1.751 440 L HN 0.549 nan 8.230 nan 0.000 0.922 441 D N -1.299 119.121 120.400 0.033 0.000 2.739 441 D HA 0.287 4.942 4.640 0.024 0.000 0.335 441 D C -1.309 174.980 176.300 -0.018 0.000 1.216 441 D CA -1.331 52.673 54.000 0.006 0.000 0.808 441 D CB 0.600 41.404 40.800 0.008 0.000 1.121 441 D HN 0.177 nan 8.370 nan 0.000 0.499 442 P HA 0.008 nan 4.420 nan 0.000 0.252 442 P C 0.664 177.974 177.300 0.017 0.000 1.218 442 P CA 0.562 63.655 63.100 -0.012 0.000 0.807 442 P CB 0.989 32.671 31.700 -0.030 0.000 1.072 443 T N -2.120 112.447 114.554 0.021 0.000 2.614 443 T HA 0.380 4.745 4.350 0.024 0.000 0.163 443 T C 0.395 175.241 174.700 0.243 0.000 0.806 443 T CA -0.225 61.942 62.100 0.112 0.000 1.020 443 T CB -0.360 68.547 68.868 0.066 0.000 2.539 443 T HN 0.020 nan 8.240 nan 0.000 0.380 444 F N 0.716 120.815 119.950 0.248 0.000 2.639 444 F HA 0.902 5.443 4.527 0.024 0.000 0.339 444 F C -1.098 174.800 175.800 0.163 0.000 1.071 444 F CA -1.079 57.066 58.000 0.242 0.000 0.994 444 F CB 1.482 40.723 39.000 0.401 0.000 1.341 444 F HN 0.338 nan 8.300 nan 0.000 0.498 445 T N 2.147 116.932 114.554 0.384 0.000 2.928 445 T HA 0.555 4.919 4.350 0.024 0.000 0.296 445 T C -0.936 173.895 174.700 0.219 0.000 1.000 445 T CA -0.315 61.908 62.100 0.205 0.000 0.989 445 T CB 1.196 70.122 68.868 0.096 0.000 1.005 445 T HN 0.567 nan 8.240 nan 0.000 0.442 446 I N 3.997 124.665 120.570 0.164 0.000 2.355 446 I HA 0.426 4.610 4.170 0.024 0.000 0.288 446 I C 0.011 176.159 176.117 0.052 0.000 0.999 446 I CA -0.623 60.717 61.300 0.067 0.000 1.163 446 I CB 1.360 39.284 38.000 -0.127 0.000 1.316 446 I HN 0.699 nan 8.210 nan 0.000 0.454 447 E N 3.378 123.617 120.200 0.065 0.000 2.367 447 E HA 0.472 4.836 4.350 0.024 0.000 0.273 447 E C -0.852 175.796 176.600 0.080 0.000 0.903 447 E CA -0.948 55.494 56.400 0.069 0.000 0.764 447 E CB 2.095 31.828 29.700 0.056 0.000 1.252 447 E HN 0.377 nan 8.360 nan 0.000 0.446 448 T N 0.848 115.450 114.554 0.079 0.000 2.744 448 T HA 0.477 4.841 4.350 0.024 0.000 0.291 448 T C -0.054 174.686 174.700 0.067 0.000 0.957 448 T CA 0.181 62.328 62.100 0.078 0.000 1.002 448 T CB 0.780 69.691 68.868 0.071 0.000 0.919 448 T HN 0.678 nan 8.240 nan 0.000 0.468 449 T N 1.233 115.829 114.554 0.070 0.000 2.645 449 T HA 0.797 5.161 4.350 0.024 0.000 0.273 449 T C 0.334 175.087 174.700 0.087 0.000 0.960 449 T CA -0.349 61.794 62.100 0.073 0.000 1.051 449 T CB 1.164 70.068 68.868 0.059 0.000 1.366 449 T HN 0.824 nan 8.240 nan 0.000 0.536 450 T N -2.020 112.588 114.554 0.089 0.000 2.938 450 T HA 0.810 5.174 4.350 0.024 0.000 0.285 450 T C -0.436 174.298 174.700 0.056 0.000 1.028 450 T CA -0.662 61.495 62.100 0.095 0.000 1.005 450 T CB 1.343 70.269 68.868 0.097 0.000 1.157 450 T HN 1.555 nan 8.240 nan 0.000 0.550 451 V N 0.717 120.656 119.914 0.043 0.000 3.002 451 V HA 0.468 4.603 4.120 0.024 0.000 0.259 451 V C -2.922 173.184 176.094 0.020 0.000 1.748 451 V CA -1.743 60.575 62.300 0.031 0.000 0.954 451 V CB 2.367 34.212 31.823 0.037 0.000 1.323 451 V HN 1.027 nan 8.190 nan 0.000 0.458 452 P HA 0.138 nan 4.420 nan 0.000 0.265 452 P C -0.590 176.717 177.300 0.012 0.000 1.193 452 P CA 0.128 63.236 63.100 0.012 0.000 0.765 452 P CB 0.391 32.101 31.700 0.017 0.000 0.823 453 Q N 2.176 121.979 119.800 0.005 0.000 2.474 453 Q HA 0.123 4.478 4.340 0.024 0.000 0.256 453 Q C -0.257 175.744 176.000 0.001 0.000 1.048 453 Q CA -0.194 55.609 55.803 -0.000 0.000 0.922 453 Q CB 0.118 28.850 28.738 -0.010 0.000 1.288 453 Q HN 0.502 nan 8.270 nan 0.000 0.484 454 D N 0.062 120.461 120.400 -0.001 0.000 2.494 454 D HA 0.465 5.119 4.640 0.024 0.000 0.259 454 D C 0.577 176.865 176.300 -0.020 0.000 1.109 454 D CA -0.194 53.804 54.000 -0.002 0.000 1.040 454 D CB 0.710 41.519 40.800 0.014 0.000 1.175 454 D HN 0.562 nan 8.370 nan 0.000 0.584 455 A N 0.016 122.819 122.820 -0.028 0.000 1.884 455 A HA -0.207 4.127 4.320 0.024 0.000 0.219 455 A C 2.241 179.786 177.584 -0.063 0.000 1.197 455 A CA 2.328 54.335 52.037 -0.051 0.000 0.637 455 A CB -1.419 17.547 19.000 -0.056 0.000 0.827 455 A HN 0.439 nan 8.150 nan 0.000 0.450 456 V N -0.326 119.557 119.914 -0.052 0.000 2.252 456 V HA -0.287 3.848 4.120 0.024 0.000 0.249 456 V C 2.844 178.906 176.094 -0.054 0.000 1.056 456 V CA 2.599 64.863 62.300 -0.060 0.000 1.022 456 V CB -1.077 30.747 31.823 0.003 0.000 0.641 456 V HN 0.725 nan 8.190 nan 0.000 0.445 457 S N -0.664 115.011 115.700 -0.042 0.000 2.353 457 S HA -0.300 4.184 4.470 0.024 0.000 0.222 457 S C 2.221 176.761 174.600 -0.099 0.000 1.035 457 S CA 2.243 60.401 58.200 -0.070 0.000 1.025 457 S CB -0.365 62.801 63.200 -0.056 0.000 0.902 457 S HN 0.530 nan 8.310 nan 0.000 0.440 458 R N 0.244 120.700 120.500 -0.075 0.000 2.080 458 R HA -0.081 4.273 4.340 0.024 0.000 0.236 458 R C 2.546 178.750 176.300 -0.160 0.000 1.137 458 R CA 1.997 58.049 56.100 -0.080 0.000 0.943 458 R CB -0.615 29.648 30.300 -0.062 0.000 0.846 458 R HN 0.469 nan 8.270 nan 0.000 0.431 459 S N 0.747 116.365 115.700 -0.138 0.000 2.353 459 S HA -0.226 4.259 4.470 0.024 0.000 0.222 459 S C 1.892 176.423 174.600 -0.116 0.000 1.035 459 S CA 1.536 59.653 58.200 -0.138 0.000 1.025 459 S CB -0.343 62.793 63.200 -0.106 0.000 0.902 459 S HN 0.450 nan 8.310 nan 0.000 0.440 460 Q N 0.561 120.309 119.800 -0.087 0.000 2.061 460 Q HA -0.109 4.246 4.340 0.024 0.000 0.204 460 Q C 2.532 178.511 176.000 -0.035 0.000 0.984 460 Q CA 1.236 57.010 55.803 -0.048 0.000 0.846 460 Q CB -0.203 28.512 28.738 -0.039 0.000 0.902 460 Q HN 0.477 nan 8.270 nan 0.000 0.421 461 R N 0.255 120.690 120.500 -0.108 0.000 2.066 461 R HA -0.075 4.279 4.340 0.024 0.000 0.232 461 R C 2.347 178.735 176.300 0.145 0.000 1.131 461 R CA 1.060 57.145 56.100 -0.026 0.000 0.955 461 R CB -0.299 29.842 30.300 -0.266 0.000 0.851 461 R HN 0.126 nan 8.270 nan 0.000 0.432 462 R N 0.658 121.070 120.500 -0.146 0.000 2.193 462 R HA -0.088 4.267 4.340 0.024 0.000 0.229 462 R C 1.768 177.967 176.300 -0.168 0.000 1.110 462 R CA 1.365 57.222 56.100 -0.405 0.000 0.988 462 R CB -0.219 29.472 30.300 -1.015 0.000 0.871 462 R HN 0.304 nan 8.270 nan 0.000 0.458 463 G N -0.085 108.664 108.800 -0.085 0.000 2.848 463 G HA2 -0.109 3.865 3.960 0.024 0.000 0.208 463 G HA3 -0.109 3.865 3.960 0.024 0.000 0.208 463 G C 1.022 175.935 174.900 0.021 0.000 1.152 463 G CA -0.290 44.774 45.100 -0.060 0.000 0.789 463 G HN 0.146 nan 8.290 nan 0.000 0.531 464 R N 0.057 120.633 120.500 0.128 0.000 2.323 464 R HA 0.084 4.439 4.340 0.024 0.000 0.198 464 R C 0.741 177.179 176.300 0.229 0.000 0.988 464 R CA 0.236 56.474 56.100 0.230 0.000 1.041 464 R CB -0.629 29.881 30.300 0.350 0.000 0.926 464 R HN 0.321 nan 8.270 nan 0.000 0.476 465 T N -2.241 112.380 114.554 0.112 0.000 2.901 465 T HA 0.485 4.850 4.350 0.024 0.000 0.293 465 T C 0.185 174.850 174.700 -0.058 0.000 1.084 465 T CA 0.173 62.321 62.100 0.081 0.000 1.008 465 T CB 1.602 70.551 68.868 0.135 0.000 1.170 465 T HN 0.328 nan 8.240 nan 0.000 0.509 466 G N 2.449 111.221 108.800 -0.047 0.000 2.171 466 G HA2 -0.185 3.789 3.960 0.024 0.000 0.238 466 G HA3 -0.185 3.789 3.960 0.024 0.000 0.238 466 G C -0.104 174.749 174.900 -0.078 0.000 1.039 466 G CA 0.003 45.047 45.100 -0.092 0.000 0.759 466 G HN 0.800 nan 8.290 nan 0.000 0.501 467 R N -0.199 120.272 120.500 -0.049 0.000 2.230 467 R HA 0.489 4.844 4.340 0.024 0.000 0.337 467 R C 1.515 177.802 176.300 -0.022 0.000 1.063 467 R CA 0.405 56.486 56.100 -0.030 0.000 0.935 467 R CB 0.845 31.114 30.300 -0.052 0.000 1.121 467 R HN 1.171 nan 8.270 nan 0.000 0.486 468 G N 2.771 111.575 108.800 0.007 0.000 2.267 468 G HA2 -0.354 3.620 3.960 0.024 0.000 0.257 468 G HA3 -0.354 3.620 3.960 0.024 0.000 0.257 468 G C 0.156 175.057 174.900 0.002 0.000 0.998 468 G CA 0.670 45.770 45.100 0.001 0.000 0.620 468 G HN 0.609 nan 8.290 nan 0.000 0.529 469 R N -1.820 118.681 120.500 0.002 0.000 2.817 469 R HA 0.801 5.156 4.340 0.024 0.000 0.268 469 R C -0.473 175.837 176.300 0.018 0.000 1.027 469 R CA -1.286 54.817 56.100 0.005 0.000 0.928 469 R CB 0.675 30.969 30.300 -0.010 0.000 1.228 469 R HN 0.157 nan 8.270 nan 0.000 0.469 470 M N 1.591 121.205 119.600 0.024 0.000 2.268 470 M HA 0.298 4.793 4.480 0.024 0.000 0.349 470 M C -0.149 176.171 176.300 0.034 0.000 1.485 470 M CA 0.678 55.999 55.300 0.036 0.000 1.094 470 M CB 1.058 33.681 32.600 0.037 0.000 1.843 470 M HN 0.797 nan 8.290 nan 0.000 0.460 471 G N 4.994 113.817 108.800 0.038 0.000 2.735 471 G HA2 0.842 4.816 3.960 0.024 0.000 0.301 471 G HA3 0.842 4.816 3.960 0.024 0.000 0.301 471 G C -1.243 173.708 174.900 0.085 0.000 1.279 471 G CA -0.812 44.319 45.100 0.051 0.000 1.019 471 G HN 0.740 nan 8.290 nan 0.000 0.497 472 I N -0.794 119.847 120.570 0.119 0.000 2.689 472 I HA 0.375 4.559 4.170 0.024 0.000 0.299 472 I C -1.721 174.537 176.117 0.235 0.000 1.059 472 I CA -0.932 60.458 61.300 0.150 0.000 1.055 472 I CB 2.729 40.798 38.000 0.115 0.000 1.243 472 I HN 0.434 nan 8.210 nan 0.000 0.425 473 Y N 4.795 125.157 120.300 0.104 0.000 2.349 473 Y HA 0.495 5.060 4.550 0.026 0.000 0.324 473 Y C -0.924 175.098 175.900 0.204 0.000 1.005 473 Y CA -0.934 57.253 58.100 0.145 0.000 1.240 473 Y CB 0.998 39.548 38.460 0.150 0.000 1.117 473 Y HN 0.441 nan 8.280 nan 0.000 0.463 474 R N 6.773 127.107 120.500 -0.277 0.000 2.215 474 R HA 0.440 4.794 4.340 0.024 0.000 0.336 474 R C -1.080 174.935 176.300 -0.476 0.000 0.996 474 R CA -0.512 55.372 56.100 -0.359 0.000 0.847 474 R CB 0.642 30.770 30.300 -0.287 0.000 1.127 474 R HN 0.518 nan 8.270 nan 0.000 0.465 475 F N -0.773 118.880 119.950 -0.495 0.000 2.518 475 F HA 0.566 5.106 4.527 0.022 0.000 0.338 475 F C 0.663 176.396 175.800 -0.112 0.000 1.065 475 F CA -1.287 56.506 58.000 -0.344 0.000 1.012 475 F CB 0.376 39.211 39.000 -0.275 0.000 1.297 475 F HN 0.006 nan 8.300 nan 0.000 0.489 476 V N -1.115 118.914 119.914 0.191 0.000 3.635 476 V HA 0.239 4.373 4.120 0.024 0.000 0.266 476 V C -0.133 176.087 176.094 0.209 0.000 1.316 476 V CA 0.543 62.930 62.300 0.146 0.000 1.060 476 V CB 0.313 32.262 31.823 0.211 0.000 0.820 476 V HN 0.912 nan 8.190 nan 0.000 0.447 477 T N 1.997 116.759 114.554 0.347 0.000 2.971 477 T HA 0.346 4.710 4.350 0.024 0.000 0.304 477 T C -1.999 172.885 174.700 0.306 0.000 1.038 477 T CA -0.734 61.533 62.100 0.278 0.000 1.007 477 T CB 3.042 71.996 68.868 0.143 0.000 1.055 477 T HN -0.033 nan 8.240 nan 0.000 0.451 478 P HA 0.075 nan 4.420 nan 0.000 0.215 478 P C 1.071 178.335 177.300 -0.059 0.000 1.160 478 P CA 0.492 63.606 63.100 0.023 0.000 0.869 478 P CB -0.099 31.690 31.700 0.148 0.000 0.782 479 G N 0.692 109.496 108.800 0.007 0.000 2.593 479 G HA2 0.245 4.219 3.960 0.024 0.000 0.279 479 G HA3 0.245 4.219 3.960 0.024 0.000 0.279 479 G C -0.505 174.384 174.900 -0.017 0.000 1.329 479 G CA -0.053 45.043 45.100 -0.007 0.000 1.036 479 G HN 0.476 nan 8.290 nan 0.000 0.555 480 E N -2.150 118.042 120.200 -0.013 0.000 2.472 480 E HA 0.293 4.657 4.350 0.024 0.000 0.290 480 E C -0.824 175.771 176.600 -0.008 0.000 1.059 480 E CA -0.937 55.456 56.400 -0.013 0.000 0.861 480 E CB 0.936 30.618 29.700 -0.030 0.000 1.213 480 E HN 0.570 nan 8.360 nan 0.000 0.425 481 R N 2.451 122.950 120.500 -0.002 0.000 2.390 481 R HA 0.344 4.698 4.340 0.024 0.000 0.291 481 R C -2.227 174.073 176.300 -0.001 0.000 1.070 481 R CA -1.550 54.551 56.100 0.002 0.000 1.014 481 R CB 0.464 30.770 30.300 0.010 0.000 1.007 481 R HN 0.317 nan 8.270 nan 0.000 0.466 482 P HA -0.047 nan 4.420 nan 0.000 0.265 482 P C -0.831 176.473 177.300 0.006 0.000 1.193 482 P CA 0.205 63.302 63.100 -0.006 0.000 0.765 482 P CB 0.916 32.612 31.700 -0.007 0.000 0.823 483 S N 1.912 117.614 115.700 0.003 0.000 2.601 483 S HA 0.568 5.052 4.470 0.024 0.000 0.271 483 S C 1.008 175.634 174.600 0.043 0.000 1.305 483 S CA 0.208 58.424 58.200 0.026 0.000 1.022 483 S CB 0.584 63.791 63.200 0.011 0.000 0.940 483 S HN 0.875 nan 8.310 nan 0.000 0.525 484 G N 0.847 109.700 108.800 0.088 0.000 2.155 484 G HA2 -0.068 3.907 3.960 0.024 0.000 0.130 484 G HA3 -0.068 3.907 3.960 0.024 0.000 0.130 484 G C -0.405 174.577 174.900 0.137 0.000 1.027 484 G CA -0.259 44.908 45.100 0.112 0.000 0.705 484 G HN 0.702 nan 8.290 nan 0.000 0.496 485 M N -0.028 119.659 119.600 0.145 0.000 2.446 485 M HA 0.738 5.233 4.480 0.024 0.000 0.294 485 M C -0.630 175.791 176.300 0.203 0.000 1.158 485 M CA -1.015 54.347 55.300 0.104 0.000 0.899 485 M CB 2.348 34.961 32.600 0.021 0.000 1.687 485 M HN 0.353 nan 8.290 nan 0.000 0.455 486 F N -1.362 118.617 119.950 0.047 0.000 2.613 486 F HA 0.762 5.305 4.527 0.026 0.000 0.314 486 F C -0.767 175.065 175.800 0.052 0.000 1.075 486 F CA -1.143 56.880 58.000 0.039 0.000 0.945 486 F CB 0.933 39.945 39.000 0.020 0.000 1.310 486 F HN 0.499 nan 8.300 nan 0.000 0.467 487 D N 0.568 121.092 120.400 0.206 0.000 2.357 487 D HA 0.160 4.814 4.640 0.024 0.000 0.242 487 D C 1.232 177.651 176.300 0.199 0.000 1.153 487 D CA 0.283 54.363 54.000 0.133 0.000 0.918 487 D CB 1.812 42.698 40.800 0.144 0.000 1.181 487 D HN 0.691 nan 8.370 nan 0.000 0.435 488 S N 0.613 116.446 115.700 0.222 0.000 2.419 488 S HA -0.178 4.306 4.470 0.024 0.000 0.233 488 S C 1.874 176.721 174.600 0.410 0.000 1.016 488 S CA 1.703 60.160 58.200 0.429 0.000 0.974 488 S CB -0.493 63.125 63.200 0.696 0.000 0.786 488 S HN 0.541 nan 8.310 nan 0.000 0.492 489 S N 0.797 116.661 115.700 0.274 0.000 2.419 489 S HA -0.075 4.410 4.470 0.024 0.000 0.235 489 S C 1.752 176.433 174.600 0.135 0.000 1.019 489 S CA 1.288 59.589 58.200 0.168 0.000 0.982 489 S CB -0.919 62.394 63.200 0.189 0.000 0.789 489 S HN 0.390 nan 8.310 nan 0.000 0.490 490 V N 2.281 122.302 119.914 0.179 0.000 2.343 490 V HA -0.117 4.018 4.120 0.024 0.000 0.247 490 V C 2.518 178.619 176.094 0.013 0.000 1.051 490 V CA 1.717 64.075 62.300 0.095 0.000 1.036 490 V CB -0.894 31.035 31.823 0.176 0.000 0.654 490 V HN 0.483 nan 8.190 nan 0.000 0.451 491 L N -0.491 120.796 121.223 0.106 0.000 2.083 491 L HA -0.234 4.120 4.340 0.024 0.000 0.209 491 L C 2.699 179.493 176.870 -0.127 0.000 1.083 491 L CA 1.629 56.506 54.840 0.061 0.000 0.752 491 L CB -0.841 41.415 42.059 0.327 0.000 0.899 491 L HN 0.511 nan 8.230 nan 0.000 0.433 492 C N 0.773 119.771 119.300 -0.504 0.000 2.429 492 C HA -0.158 4.316 4.460 0.024 0.000 0.277 492 C C 2.597 177.510 174.990 -0.129 0.000 1.262 492 C CA 1.128 59.706 59.018 -0.733 0.000 1.733 492 C CB -0.637 26.319 27.740 -1.306 0.000 2.010 492 C HN 0.531 nan 8.230 nan 0.000 0.483 493 E N -0.496 119.684 120.200 -0.034 0.000 2.153 493 E HA -0.200 4.165 4.350 0.024 0.000 0.194 493 E C 2.247 178.746 176.600 -0.168 0.000 0.988 493 E CA 1.693 58.004 56.400 -0.149 0.000 0.811 493 E CB -0.230 29.295 29.700 -0.291 0.000 0.746 493 E HN 0.755 nan 8.360 nan 0.000 0.466 494 C N 0.138 119.309 119.300 -0.215 0.000 2.453 494 C HA -0.121 4.354 4.460 0.024 0.000 0.277 494 C C 2.383 177.153 174.990 -0.368 0.000 1.262 494 C CA 0.429 59.276 59.018 -0.284 0.000 1.718 494 C CB -0.956 26.559 27.740 -0.374 0.000 2.031 494 C HN 0.452 nan 8.230 nan 0.000 0.480 495 Y N 0.863 120.894 120.300 -0.448 0.000 2.224 495 Y HA -0.179 4.386 4.550 0.025 0.000 0.289 495 Y C 2.448 177.897 175.900 -0.753 0.000 1.146 495 Y CA 1.927 59.584 58.100 -0.738 0.000 1.182 495 Y CB -0.584 37.066 38.460 -1.350 0.000 0.983 495 Y HN 0.409 nan 8.280 nan 0.000 0.524 496 D N -0.113 120.059 120.400 -0.381 0.000 2.097 496 D HA -0.179 4.475 4.640 0.024 0.000 0.195 496 D C 2.257 178.579 176.300 0.037 0.000 0.989 496 D CA 1.352 55.381 54.000 0.049 0.000 0.827 496 D CB 0.003 40.994 40.800 0.319 0.000 0.966 496 D HN 0.325 nan 8.370 nan 0.000 0.456 497 A N 0.627 123.468 122.820 0.035 0.000 1.902 497 A HA -0.029 4.306 4.320 0.024 0.000 0.217 497 A C 2.402 180.045 177.584 0.099 0.000 1.181 497 A CA 2.081 54.208 52.037 0.150 0.000 0.623 497 A CB -1.118 17.970 19.000 0.146 0.000 0.818 497 A HN 0.371 nan 8.150 nan 0.000 0.443 498 G N -1.124 107.718 108.800 0.069 0.000 2.450 498 G HA2 -0.250 3.724 3.960 0.024 0.000 0.220 498 G HA3 -0.250 3.724 3.960 0.024 0.000 0.220 498 G C 1.528 176.429 174.900 0.002 0.000 1.130 498 G CA 1.360 46.519 45.100 0.099 0.000 0.760 498 G HN 0.524 nan 8.290 nan 0.000 0.557 499 C N 0.279 119.505 119.300 -0.124 0.000 2.486 499 C HA 0.392 4.866 4.460 0.024 0.000 0.279 499 C C 3.451 178.401 174.990 -0.067 0.000 1.302 499 C CA 0.819 59.700 59.018 -0.230 0.000 1.720 499 C CB -0.551 26.708 27.740 -0.802 0.000 2.030 499 C HN 0.541 nan 8.230 nan 0.000 0.490 500 A N -1.550 121.252 122.820 -0.031 0.000 2.021 500 A HA 0.025 4.359 4.320 0.024 0.000 0.216 500 A C 1.623 178.922 177.584 -0.475 0.000 1.163 500 A CA 0.836 52.777 52.037 -0.160 0.000 0.676 500 A CB -0.409 18.448 19.000 -0.237 0.000 0.818 500 A HN 0.766 nan 8.150 nan 0.000 0.453 501 W N -3.037 118.106 121.300 -0.262 0.000 3.063 501 W HA 0.252 4.929 4.660 0.030 0.000 0.246 501 W C 0.784 177.049 176.519 -0.422 0.000 1.145 501 W CA 0.026 57.082 57.345 -0.482 0.000 1.510 501 W CB 0.192 29.074 29.460 -0.964 0.000 0.904 501 W HN 0.261 nan 8.180 nan 0.000 0.679 502 Y N 1.186 121.605 120.300 0.199 0.000 2.625 502 Y HA 0.241 4.804 4.550 0.022 0.000 0.285 502 Y C 0.279 176.203 175.900 0.039 0.000 1.168 502 Y CA -1.002 57.153 58.100 0.092 0.000 1.250 502 Y CB -1.211 37.274 38.460 0.043 0.000 1.130 502 Y HN -0.010 nan 8.280 nan 0.000 0.526 503 E N 0.937 121.214 120.200 0.128 0.000 2.202 503 E HA -0.232 4.132 4.350 0.024 0.000 0.214 503 E C -0.849 175.794 176.600 0.071 0.000 1.303 503 E CA 0.293 56.742 56.400 0.081 0.000 0.714 503 E CB -1.370 28.374 29.700 0.073 0.000 1.130 503 E HN 0.488 nan 8.360 nan 0.000 0.356 504 L N 0.689 121.951 121.223 0.066 0.000 2.307 504 L HA 0.331 4.686 4.340 0.024 0.000 0.284 504 L C 1.162 178.042 176.870 0.016 0.000 1.023 504 L CA -0.807 54.055 54.840 0.037 0.000 0.810 504 L CB 1.493 43.571 42.059 0.031 0.000 1.231 504 L HN 0.081 nan 8.230 nan 0.000 0.423 505 T N -0.736 113.831 114.554 0.023 0.000 2.813 505 T HA 0.196 4.561 4.350 0.024 0.000 0.297 505 T C -1.925 172.806 174.700 0.051 0.000 1.036 505 T CA -1.393 60.726 62.100 0.030 0.000 1.044 505 T CB 1.135 70.024 68.868 0.036 0.000 0.993 505 T HN 0.326 nan 8.240 nan 0.000 0.535 506 P HA -0.046 nan 4.420 nan 0.000 0.215 506 P C 1.714 179.137 177.300 0.205 0.000 1.153 506 P CA 1.627 64.834 63.100 0.179 0.000 0.853 506 P CB -0.319 31.463 31.700 0.137 0.000 0.788 507 A N -0.127 122.767 122.820 0.123 0.000 1.902 507 A HA -0.250 4.084 4.320 0.024 0.000 0.217 507 A C 2.130 179.762 177.584 0.081 0.000 1.181 507 A CA 1.738 53.839 52.037 0.106 0.000 0.623 507 A CB -1.215 17.828 19.000 0.070 0.000 0.818 507 A HN 0.188 nan 8.150 nan 0.000 0.443 508 E N -0.933 119.298 120.200 0.052 0.000 2.051 508 E HA -0.144 4.220 4.350 0.024 0.000 0.192 508 E C 2.072 178.667 176.600 -0.008 0.000 0.991 508 E CA 1.638 58.050 56.400 0.020 0.000 0.799 508 E CB -0.377 29.329 29.700 0.011 0.000 0.748 508 E HN 0.563 nan 8.360 nan 0.000 0.449 509 T N 0.550 115.084 114.554 -0.033 0.000 2.759 509 T HA -0.131 4.233 4.350 0.024 0.000 0.269 509 T C 2.097 176.700 174.700 -0.162 0.000 1.042 509 T CA 1.260 63.259 62.100 -0.168 0.000 1.140 509 T CB -0.164 68.502 68.868 -0.336 0.000 0.864 509 T HN 0.038 nan 8.240 nan 0.000 0.455 510 S N 0.592 116.303 115.700 0.018 0.000 2.382 510 S HA -0.077 4.407 4.470 0.024 0.000 0.228 510 S C 2.262 176.897 174.600 0.058 0.000 1.027 510 S CA 0.674 58.938 58.200 0.106 0.000 0.991 510 S CB -0.401 62.926 63.200 0.213 0.000 0.823 510 S HN 0.284 nan 8.310 nan 0.000 0.469 511 V N 1.992 121.929 119.914 0.038 0.000 2.295 511 V HA -0.208 3.926 4.120 0.024 0.000 0.246 511 V C 2.383 178.492 176.094 0.025 0.000 1.049 511 V CA 1.779 64.099 62.300 0.033 0.000 1.024 511 V CB -0.575 31.260 31.823 0.021 0.000 0.648 511 V HN 0.412 nan 8.190 nan 0.000 0.447 512 R N -0.422 120.075 120.500 -0.005 0.000 2.092 512 R HA -0.014 4.340 4.340 0.024 0.000 0.231 512 R C 2.227 178.538 176.300 0.018 0.000 1.119 512 R CA 1.141 57.240 56.100 -0.002 0.000 0.970 512 R CB -0.326 29.948 30.300 -0.043 0.000 0.864 512 R HN 0.412 nan 8.270 nan 0.000 0.440 513 L N 0.006 121.217 121.223 -0.020 0.000 2.179 513 L HA -0.035 4.319 4.340 0.024 0.000 0.208 513 L C 2.730 179.674 176.870 0.123 0.000 1.096 513 L CA 0.862 55.710 54.840 0.013 0.000 0.779 513 L CB -0.325 41.691 42.059 -0.071 0.000 0.922 513 L HN 0.151 nan 8.230 nan 0.000 0.443 514 R N 0.446 121.008 120.500 0.104 0.000 2.081 514 R HA -0.172 4.182 4.340 0.024 0.000 0.235 514 R C 2.327 178.698 176.300 0.118 0.000 1.131 514 R CA 1.469 57.639 56.100 0.116 0.000 0.960 514 R CB -0.198 30.159 30.300 0.093 0.000 0.856 514 R HN 0.336 nan 8.270 nan 0.000 0.436 515 A N -0.146 122.738 122.820 0.107 0.000 1.933 515 A HA -0.224 4.110 4.320 0.024 0.000 0.218 515 A C 1.941 179.601 177.584 0.126 0.000 1.175 515 A CA 1.278 53.374 52.037 0.099 0.000 0.628 515 A CB -0.719 18.331 19.000 0.083 0.000 0.814 515 A HN 0.582 nan 8.150 nan 0.000 0.444 516 Y N -0.234 120.089 120.300 0.038 0.000 2.133 516 Y HA -0.094 4.469 4.550 0.022 0.000 0.287 516 Y C 1.823 177.768 175.900 0.074 0.000 1.134 516 Y CA 1.607 59.735 58.100 0.046 0.000 1.133 516 Y CB -0.260 38.219 38.460 0.030 0.000 0.987 516 Y HN 0.185 nan 8.280 nan 0.000 0.502 517 L N 0.957 122.387 121.223 0.344 0.000 2.456 517 L HA -0.143 4.211 4.340 0.024 0.000 0.224 517 L C 1.760 178.691 176.870 0.101 0.000 1.148 517 L CA 1.411 56.392 54.840 0.236 0.000 0.825 517 L CB -1.087 41.108 42.059 0.225 0.000 0.937 517 L HN 0.422 nan 8.230 nan 0.000 0.450 518 N N -1.546 117.200 118.700 0.077 0.000 2.280 518 N HA 0.007 4.761 4.740 0.024 0.000 0.192 518 N C -0.329 175.194 175.510 0.022 0.000 1.109 518 N CA 0.054 53.133 53.050 0.048 0.000 0.855 518 N CB 0.496 39.016 38.487 0.054 0.000 0.974 518 N HN 0.169 nan 8.380 nan 0.000 0.482 519 T N 2.506 117.053 114.554 -0.012 0.000 2.756 519 T HA 0.371 4.736 4.350 0.024 0.000 0.290 519 T C -2.504 172.182 174.700 -0.022 0.000 0.985 519 T CA -1.102 60.981 62.100 -0.028 0.000 0.955 519 T CB 1.917 70.737 68.868 -0.080 0.000 0.930 519 T HN 0.059 nan 8.240 nan 0.000 0.451 520 P HA 0.374 nan 4.420 nan 0.000 0.272 520 P C 1.072 178.417 177.300 0.076 0.000 1.230 520 P CA 0.421 63.539 63.100 0.031 0.000 0.788 520 P CB 0.415 32.130 31.700 0.024 0.000 0.949 521 G N -0.307 108.482 108.800 -0.018 0.000 2.175 521 G HA2 -0.192 3.783 3.960 0.024 0.000 0.244 521 G HA3 -0.192 3.783 3.960 0.024 0.000 0.244 521 G C -0.166 174.776 174.900 0.071 0.000 0.982 521 G CA -0.278 44.766 45.100 -0.093 0.000 0.641 521 G HN 0.419 nan 8.290 nan 0.000 0.527 522 L N 0.199 121.439 121.223 0.028 0.000 2.304 522 L HA 0.560 4.915 4.340 0.024 0.000 0.268 522 L C -2.032 174.879 176.870 0.068 0.000 1.010 522 L CA -2.578 52.252 54.840 -0.016 0.000 0.813 522 L CB 1.630 43.492 42.059 -0.327 0.000 1.315 522 L HN -0.184 nan 8.230 nan 0.000 0.445 523 P HA 0.011 nan 4.420 nan 0.000 0.265 523 P C -0.935 176.626 177.300 0.435 0.000 1.193 523 P CA -0.066 63.244 63.100 0.350 0.000 0.765 523 P CB 0.560 32.543 31.700 0.472 0.000 0.823 524 V N 1.759 121.789 119.914 0.195 0.000 2.850 524 V HA 0.819 4.953 4.120 0.024 0.000 0.315 524 V C -0.387 175.488 176.094 -0.365 0.000 1.064 524 V CA -0.766 61.541 62.300 0.010 0.000 0.979 524 V CB 1.705 33.520 31.823 -0.013 0.000 1.039 524 V HN 0.809 nan 8.190 nan 0.000 0.452 525 C N 2.703 121.742 119.300 -0.435 0.000 3.285 525 C HA 0.467 4.941 4.460 0.024 0.000 0.325 525 C C -0.414 174.393 174.990 -0.305 0.000 1.304 525 C CA -0.384 58.261 59.018 -0.622 0.000 1.319 525 C CB 1.723 28.658 27.740 -1.342 0.000 1.640 525 C HN 1.113 nan 8.230 nan 0.000 0.477 526 Q N 2.354 121.981 119.800 -0.288 0.000 2.300 526 Q HA 0.077 4.431 4.340 0.024 0.000 0.280 526 Q C -0.252 175.531 176.000 -0.363 0.000 1.033 526 Q CA 0.594 56.193 55.803 -0.340 0.000 0.903 526 Q CB 0.569 29.018 28.738 -0.482 0.000 1.195 526 Q HN 0.622 nan 8.270 nan 0.000 0.386 527 D N 2.284 122.543 120.400 -0.235 0.000 2.367 527 D HA -0.029 4.625 4.640 0.024 0.000 0.255 527 D C -0.309 175.985 176.300 -0.009 0.000 1.300 527 D CA 0.510 54.471 54.000 -0.065 0.000 0.959 527 D CB 0.055 40.855 40.800 0.001 0.000 1.064 527 D HN 0.565 nan 8.370 nan 0.000 0.509 528 H N 3.081 122.266 119.070 0.191 0.000 2.649 528 H HA 0.162 4.732 4.556 0.024 0.000 0.258 528 H C 1.599 177.115 175.328 0.313 0.000 1.165 528 H CA -0.345 55.820 56.048 0.195 0.000 1.006 528 H CB 0.855 30.754 29.762 0.228 0.000 1.743 528 H HN 0.285 nan 8.280 nan 0.000 0.609 529 L N 0.260 121.730 121.223 0.411 0.000 2.012 529 L HA -0.192 4.162 4.340 0.024 0.000 0.210 529 L C 2.466 179.498 176.870 0.270 0.000 1.073 529 L CA 1.729 56.828 54.840 0.432 0.000 0.748 529 L CB -0.259 42.001 42.059 0.336 0.000 0.891 529 L HN 0.418 nan 8.230 nan 0.000 0.431 530 E N 0.209 120.520 120.200 0.185 0.000 2.085 530 E HA -0.279 4.085 4.350 0.024 0.000 0.194 530 E C 2.102 178.719 176.600 0.029 0.000 0.994 530 E CA 1.491 57.951 56.400 0.099 0.000 0.801 530 E CB -0.162 29.588 29.700 0.084 0.000 0.743 530 E HN 0.361 nan 8.360 nan 0.000 0.453 531 F N -0.448 119.421 119.950 -0.136 0.000 2.113 531 F HA -0.119 4.422 4.527 0.023 0.000 0.297 531 F C 1.610 177.228 175.800 -0.303 0.000 1.103 531 F CA 1.650 59.456 58.000 -0.322 0.000 1.248 531 F CB -0.619 38.014 39.000 -0.612 0.000 0.999 531 F HN 0.102 nan 8.300 nan 0.000 0.475 532 W N 0.993 122.106 121.300 -0.311 0.000 2.363 532 W HA -0.129 4.546 4.660 0.026 0.000 0.296 532 W C 2.642 178.746 176.519 -0.690 0.000 1.212 532 W CA 1.169 58.191 57.345 -0.539 0.000 1.260 532 W CB -0.417 28.832 29.460 -0.351 0.000 1.131 532 W HN 0.126 nan 8.180 nan 0.000 0.530 533 E N 0.587 120.512 120.200 -0.458 0.000 2.051 533 E HA -0.246 4.118 4.350 0.024 0.000 0.192 533 E C 2.292 178.834 176.600 -0.098 0.000 0.991 533 E CA 1.958 58.160 56.400 -0.330 0.000 0.799 533 E CB -0.240 29.428 29.700 -0.053 0.000 0.748 533 E HN 0.213 nan 8.360 nan 0.000 0.449 534 S N -0.275 115.354 115.700 -0.120 0.000 2.399 534 S HA -0.115 4.369 4.470 0.024 0.000 0.231 534 S C 2.065 176.680 174.600 0.026 0.000 1.022 534 S CA 1.163 59.342 58.200 -0.036 0.000 0.983 534 S CB -0.393 62.745 63.200 -0.104 0.000 0.803 534 S HN 0.131 nan 8.310 nan 0.000 0.480 535 V N 0.897 120.724 119.914 -0.145 0.000 2.244 535 V HA -0.061 4.074 4.120 0.024 0.000 0.244 535 V C 2.242 178.363 176.094 0.045 0.000 1.042 535 V CA 1.881 64.142 62.300 -0.066 0.000 1.006 535 V CB -1.032 30.669 31.823 -0.203 0.000 0.641 535 V HN 0.477 nan 8.190 nan 0.000 0.446 536 F N 0.731 120.652 119.950 -0.047 0.000 2.333 536 F HA -0.136 4.405 4.527 0.024 0.000 0.300 536 F C 2.505 178.266 175.800 -0.065 0.000 1.083 536 F CA 1.592 59.561 58.000 -0.052 0.000 1.395 536 F CB -1.186 37.755 39.000 -0.099 0.000 1.056 536 F HN 0.109 nan 8.300 nan 0.000 0.529 537 T N -1.079 113.548 114.554 0.123 0.000 2.915 537 T HA -0.101 4.263 4.350 0.024 0.000 0.269 537 T C 2.250 176.898 174.700 -0.087 0.000 1.071 537 T CA 1.336 63.460 62.100 0.039 0.000 1.132 537 T CB -0.656 68.250 68.868 0.063 0.000 0.878 537 T HN 0.431 nan 8.240 nan 0.000 0.479 538 G N 0.656 109.374 108.800 -0.138 0.000 2.985 538 G HA2 0.200 4.175 3.960 0.024 0.000 0.209 538 G HA3 0.200 4.175 3.960 0.024 0.000 0.209 538 G C 0.551 175.261 174.900 -0.316 0.000 1.165 538 G CA -0.231 44.587 45.100 -0.470 0.000 0.776 538 G HN 0.441 nan 8.290 nan 0.000 0.541 539 L N 3.274 124.312 121.223 -0.307 0.000 2.466 539 L HA 0.249 4.603 4.340 0.024 0.000 0.248 539 L C 0.601 177.308 176.870 -0.270 0.000 1.240 539 L CA -0.435 53.974 54.840 -0.718 0.000 1.180 539 L CB -0.485 41.136 42.059 -0.730 0.000 1.413 539 L HN 0.088 nan 8.230 nan 0.000 0.406 540 T N -3.472 111.047 114.554 -0.059 0.000 2.943 540 T HA 0.334 4.698 4.350 0.024 0.000 0.284 540 T C 0.394 175.196 174.700 0.170 0.000 1.015 540 T CA -0.585 61.491 62.100 -0.041 0.000 1.042 540 T CB 1.150 69.773 68.868 -0.408 0.000 1.055 540 T HN 0.501 nan 8.240 nan 0.000 0.500 541 H N -0.914 118.299 119.070 0.238 0.000 2.748 541 H HA -0.128 4.443 4.556 0.024 0.000 0.322 541 H C -0.022 175.404 175.328 0.163 0.000 1.208 541 H CA 0.218 56.365 56.048 0.165 0.000 1.151 541 H CB -1.796 28.033 29.762 0.112 0.000 1.505 541 H HN 0.806 nan 8.280 nan 0.000 0.429 542 I N 0.791 121.540 120.570 0.299 0.000 2.720 542 I HA 0.022 4.206 4.170 0.024 0.000 0.287 542 I C 0.840 176.998 176.117 0.067 0.000 1.090 542 I CA -0.079 61.318 61.300 0.161 0.000 1.384 542 I CB 0.622 38.679 38.000 0.095 0.000 1.420 542 I HN 0.246 nan 8.210 nan 0.000 0.575 543 D N 5.160 125.568 120.400 0.013 0.000 2.346 543 D HA 0.205 4.859 4.640 0.024 0.000 0.260 543 D C 0.942 177.213 176.300 -0.049 0.000 1.252 543 D CA 0.431 54.395 54.000 -0.061 0.000 0.895 543 D CB 1.421 42.105 40.800 -0.194 0.000 1.097 543 D HN 0.603 nan 8.370 nan 0.000 0.489 544 A N 3.992 126.791 122.820 -0.034 0.000 1.940 544 A HA -0.267 4.067 4.320 0.024 0.000 0.219 544 A C 1.924 179.510 177.584 0.004 0.000 1.176 544 A CA 1.759 53.792 52.037 -0.007 0.000 0.631 544 A CB -0.826 18.175 19.000 0.002 0.000 0.814 544 A HN 0.858 nan 8.150 nan 0.000 0.446 545 H N -1.050 117.917 119.070 -0.173 0.000 2.293 545 H HA -0.092 4.478 4.556 0.024 0.000 0.300 545 H C 1.719 177.010 175.328 -0.062 0.000 1.082 545 H CA 2.018 57.965 56.048 -0.168 0.000 1.308 545 H CB -0.576 29.013 29.762 -0.288 0.000 1.375 545 H HN 0.533 nan 8.280 nan 0.000 0.495 546 F N -0.310 119.601 119.950 -0.065 0.000 2.126 546 F HA -0.218 4.324 4.527 0.023 0.000 0.299 546 F C 2.766 178.487 175.800 -0.131 0.000 1.096 546 F CA 0.457 58.382 58.000 -0.125 0.000 1.255 546 F CB -0.190 38.773 39.000 -0.062 0.000 0.997 546 F HN 0.189 nan 8.300 nan 0.000 0.479 547 L N -0.453 120.806 121.223 0.059 0.000 2.017 547 L HA -0.264 4.090 4.340 0.024 0.000 0.208 547 L C 2.745 179.557 176.870 -0.097 0.000 1.073 547 L CA 1.733 56.545 54.840 -0.046 0.000 0.745 547 L CB -0.568 41.448 42.059 -0.071 0.000 0.894 547 L HN 0.182 nan 8.230 nan 0.000 0.432 548 S N -0.758 114.891 115.700 -0.084 0.000 2.383 548 S HA -0.269 4.216 4.470 0.024 0.000 0.229 548 S C 1.821 176.369 174.600 -0.088 0.000 1.030 548 S CA 1.639 59.781 58.200 -0.096 0.000 1.002 548 S CB -0.067 63.112 63.200 -0.035 0.000 0.829 548 S HN 0.526 nan 8.310 nan 0.000 0.467 549 Q N -0.074 119.669 119.800 -0.094 0.000 2.016 549 Q HA -0.086 4.268 4.340 0.024 0.000 0.200 549 Q C 2.589 178.566 176.000 -0.038 0.000 0.978 549 Q CA 1.934 57.694 55.803 -0.072 0.000 0.833 549 Q CB -0.602 28.083 28.738 -0.088 0.000 0.895 549 Q HN 0.874 nan 8.270 nan 0.000 0.427 550 T N -0.284 114.247 114.554 -0.038 0.000 2.788 550 T HA -0.140 4.225 4.350 0.024 0.000 0.268 550 T C 1.671 176.364 174.700 -0.012 0.000 1.044 550 T CA 1.112 63.191 62.100 -0.035 0.000 1.139 550 T CB -0.123 68.722 68.868 -0.039 0.000 0.867 550 T HN 0.146 nan 8.240 nan 0.000 0.454 551 K N 1.069 121.429 120.400 -0.068 0.000 2.001 551 K HA -0.130 4.204 4.320 0.024 0.000 0.208 551 K C 2.673 179.353 176.600 0.133 0.000 1.048 551 K CA 1.535 57.788 56.287 -0.057 0.000 0.932 551 K CB -0.338 31.838 32.500 -0.540 0.000 0.715 551 K HN 0.532 nan 8.250 nan 0.000 0.437 552 Q N 0.926 120.759 119.800 0.056 0.000 2.234 552 Q HA -0.130 4.224 4.340 0.024 0.000 0.206 552 Q C 1.735 177.785 176.000 0.082 0.000 0.980 552 Q CA 1.419 57.277 55.803 0.093 0.000 0.869 552 Q CB -0.071 28.694 28.738 0.046 0.000 0.912 552 Q HN 0.314 nan 8.270 nan 0.000 0.436 553 A N -0.005 122.847 122.820 0.053 0.000 2.206 553 A HA 0.196 4.530 4.320 0.024 0.000 0.211 553 A C 1.582 179.192 177.584 0.044 0.000 1.158 553 A CA 0.869 52.926 52.037 0.034 0.000 0.761 553 A CB -0.647 18.355 19.000 0.003 0.000 0.801 553 A HN 0.683 nan 8.150 nan 0.000 0.473 554 G N -0.242 108.612 108.800 0.090 0.000 2.179 554 G HA2 -0.261 3.713 3.960 0.024 0.000 0.257 554 G HA3 -0.261 3.713 3.960 0.024 0.000 0.257 554 G C -0.149 174.776 174.900 0.041 0.000 1.010 554 G CA 0.454 45.604 45.100 0.084 0.000 0.736 554 G HN 0.517 nan 8.290 nan 0.000 0.513 555 D N 0.031 120.451 120.400 0.033 0.000 2.344 555 D HA 0.400 5.055 4.640 0.024 0.000 0.244 555 D C 0.823 177.124 176.300 0.002 0.000 1.134 555 D CA -0.387 53.609 54.000 -0.005 0.000 0.930 555 D CB 0.374 41.148 40.800 -0.043 0.000 1.175 555 D HN 0.161 nan 8.370 nan 0.000 0.437 556 N N 0.765 119.453 118.700 -0.019 0.000 2.530 556 N HA 0.173 4.928 4.740 0.024 0.000 0.273 556 N C -0.352 175.186 175.510 0.048 0.000 1.173 556 N CA -0.110 52.887 53.050 -0.088 0.000 0.967 556 N CB 0.005 38.454 38.487 -0.064 0.000 1.109 556 N HN 0.385 nan 8.380 nan 0.000 0.453 557 F N -0.917 119.064 119.950 0.052 0.000 2.969 557 F HA -0.189 4.354 4.527 0.026 0.000 0.273 557 F C -1.133 174.720 175.800 0.089 0.000 0.986 557 F CA -0.310 57.741 58.000 0.085 0.000 0.926 557 F CB -1.226 37.804 39.000 0.050 0.000 0.887 557 F HN 0.560 nan 8.300 nan 0.000 0.816 558 P HA -0.258 nan 4.420 nan 0.000 0.218 558 P C 1.542 178.933 177.300 0.152 0.000 1.148 558 P CA 1.765 64.935 63.100 0.117 0.000 0.822 558 P CB 0.019 31.761 31.700 0.071 0.000 0.784 559 Y N 0.912 121.307 120.300 0.157 0.000 2.133 559 Y HA -0.116 4.448 4.550 0.023 0.000 0.287 559 Y C 2.589 178.650 175.900 0.268 0.000 1.134 559 Y CA 1.463 59.686 58.100 0.205 0.000 1.133 559 Y CB -0.948 37.675 38.460 0.273 0.000 0.987 559 Y HN -0.273 nan 8.280 nan 0.000 0.502 560 L N -1.274 120.204 121.223 0.425 0.000 2.083 560 L HA -0.225 4.130 4.340 0.024 0.000 0.209 560 L C 2.237 179.325 176.870 0.364 0.000 1.083 560 L CA 0.968 56.003 54.840 0.324 0.000 0.752 560 L CB -0.741 41.325 42.059 0.012 0.000 0.899 560 L HN 0.151 nan 8.230 nan 0.000 0.433 561 V N 0.192 120.236 119.914 0.217 0.000 2.244 561 V HA -0.277 3.858 4.120 0.024 0.000 0.244 561 V C 2.764 178.947 176.094 0.148 0.000 1.042 561 V CA 1.889 64.242 62.300 0.089 0.000 1.006 561 V CB -0.885 30.827 31.823 -0.185 0.000 0.641 561 V HN 0.477 nan 8.190 nan 0.000 0.446 562 A N -1.426 121.429 122.820 0.059 0.000 1.978 562 A HA -0.284 4.051 4.320 0.024 0.000 0.220 562 A C 2.138 179.746 177.584 0.040 0.000 1.170 562 A CA 2.145 54.205 52.037 0.038 0.000 0.636 562 A CB -0.755 18.246 19.000 0.001 0.000 0.810 562 A HN 0.664 nan 8.150 nan 0.000 0.448 563 Y N -0.126 120.148 120.300 -0.044 0.000 2.263 563 Y HA -0.140 4.424 4.550 0.024 0.000 0.292 563 Y C 2.592 178.496 175.900 0.006 0.000 1.130 563 Y CA 2.051 60.130 58.100 -0.035 0.000 1.179 563 Y CB -0.199 38.242 38.460 -0.032 0.000 0.998 563 Y HN 0.439 nan 8.280 nan 0.000 0.532 564 Q N 0.548 120.430 119.800 0.136 0.000 2.079 564 Q HA -0.123 4.232 4.340 0.024 0.000 0.200 564 Q C 2.252 178.148 176.000 -0.175 0.000 0.974 564 Q CA 2.048 57.831 55.803 -0.035 0.000 0.840 564 Q CB -0.669 28.159 28.738 0.150 0.000 0.898 564 Q HN 0.448 nan 8.270 nan 0.000 0.430 565 A N -0.524 122.255 122.820 -0.068 0.000 1.933 565 A HA -0.186 4.148 4.320 0.024 0.000 0.218 565 A C 2.313 179.730 177.584 -0.278 0.000 1.175 565 A CA 2.002 53.865 52.037 -0.291 0.000 0.628 565 A CB -1.125 17.585 19.000 -0.483 0.000 0.814 565 A HN 0.518 nan 8.150 nan 0.000 0.444 566 T N -0.363 114.124 114.554 -0.112 0.000 2.708 566 T HA -0.123 4.242 4.350 0.024 0.000 0.266 566 T C 1.875 176.490 174.700 -0.141 0.000 1.037 566 T CA 1.631 63.741 62.100 0.017 0.000 1.146 566 T CB -0.422 68.340 68.868 -0.177 0.000 0.865 566 T HN 0.166 nan 8.240 nan 0.000 0.435 567 V N 0.826 120.543 119.914 -0.327 0.000 2.343 567 V HA -0.196 3.938 4.120 0.024 0.000 0.247 567 V C 2.832 178.794 176.094 -0.221 0.000 1.051 567 V CA 1.308 63.412 62.300 -0.327 0.000 1.036 567 V CB -0.779 30.729 31.823 -0.524 0.000 0.654 567 V HN 0.612 nan 8.190 nan 0.000 0.451 568 C N 0.232 119.385 119.300 -0.245 0.000 2.436 568 C HA -0.122 4.353 4.460 0.024 0.000 0.277 568 C C 3.115 178.043 174.990 -0.104 0.000 1.241 568 C CA 0.973 59.861 59.018 -0.218 0.000 1.721 568 C CB -1.328 26.224 27.740 -0.314 0.000 2.043 568 C HN 0.632 nan 8.230 nan 0.000 0.472 569 A N 0.125 122.924 122.820 -0.034 0.000 1.902 569 A HA -0.172 4.162 4.320 0.024 0.000 0.217 569 A C 2.091 179.710 177.584 0.058 0.000 1.181 569 A CA 1.671 53.755 52.037 0.078 0.000 0.623 569 A CB -0.490 18.672 19.000 0.269 0.000 0.818 569 A HN 0.489 nan 8.150 nan 0.000 0.443 570 R N -0.388 120.132 120.500 0.034 0.000 2.193 570 R HA 0.045 4.399 4.340 0.024 0.000 0.229 570 R C 1.690 178.007 176.300 0.027 0.000 1.110 570 R CA 1.221 57.339 56.100 0.030 0.000 0.988 570 R CB -0.535 29.778 30.300 0.023 0.000 0.871 570 R HN 0.474 nan 8.270 nan 0.000 0.458 571 A N -0.682 122.141 122.820 0.006 0.000 2.430 571 A HA 0.139 4.473 4.320 0.024 0.000 0.243 571 A C -0.065 177.502 177.584 -0.028 0.000 1.254 571 A CA -0.236 51.798 52.037 -0.004 0.000 0.914 571 A CB 0.253 19.248 19.000 -0.008 0.000 0.998 571 A HN 0.177 nan 8.150 nan 0.000 0.515 572 Q N -1.622 118.179 119.800 0.002 0.000 2.457 572 Q HA -0.238 4.117 4.340 0.024 0.000 0.283 572 Q C 0.178 176.154 176.000 -0.041 0.000 1.234 572 Q CA 1.037 56.861 55.803 0.034 0.000 0.877 572 Q CB -2.487 26.311 28.738 0.100 0.000 1.250 572 Q HN 1.040 nan 8.270 nan 0.000 0.481 573 A N 0.807 123.572 122.820 -0.093 0.000 2.340 573 A HA 0.821 5.155 4.320 0.024 0.000 0.331 573 A C -2.184 175.311 177.584 -0.147 0.000 1.140 573 A CA -1.420 50.523 52.037 -0.157 0.000 0.801 573 A CB 1.213 20.100 19.000 -0.187 0.000 1.234 573 A HN -0.025 nan 8.150 nan 0.000 0.469 574 P HA 0.289 nan 4.420 nan 0.000 0.274 574 P C -2.689 174.324 177.300 -0.478 0.000 1.237 574 P CA -1.243 61.737 63.100 -0.201 0.000 0.793 574 P CB 0.300 31.974 31.700 -0.043 0.000 0.977 575 P HA 0.174 nan 4.420 nan 0.000 0.277 575 P C -1.993 174.691 177.300 -1.027 0.000 1.276 575 P CA -1.513 60.936 63.100 -1.085 0.000 0.788 575 P CB -0.785 30.093 31.700 -1.370 0.000 1.114 576 P HA -0.118 nan 4.420 nan 0.000 0.217 576 P C 0.568 177.559 177.300 -0.514 0.000 1.148 576 P CA 1.819 64.499 63.100 -0.700 0.000 0.828 576 P CB -0.002 31.345 31.700 -0.589 0.000 0.783 577 S N -4.096 111.201 115.700 -0.672 0.000 2.656 577 S HA 0.270 4.754 4.470 0.024 0.000 0.265 577 S C -1.535 172.808 174.600 -0.429 0.000 1.132 577 S CA -0.911 57.074 58.200 -0.359 0.000 0.819 577 S CB -0.317 62.867 63.200 -0.027 0.000 1.119 577 S HN -0.021 nan 8.310 nan 0.000 0.476 578 W N 1.611 122.968 121.300 0.096 0.000 2.937 578 W HA 0.386 5.060 4.660 0.023 0.000 0.435 578 W C 0.558 177.166 176.519 0.148 0.000 0.912 578 W CA -0.502 56.918 57.345 0.126 0.000 2.209 578 W CB 0.252 29.747 29.460 0.058 0.000 1.144 578 W HN 0.700 nan 8.180 nan 0.000 0.762 579 D N 0.675 121.266 120.400 0.319 0.000 2.368 579 D HA -0.101 4.553 4.640 0.024 0.000 0.240 579 D C 1.401 177.795 176.300 0.156 0.000 1.169 579 D CA 0.429 54.551 54.000 0.204 0.000 0.906 579 D CB 1.366 42.264 40.800 0.163 0.000 1.187 579 D HN -0.016 nan 8.370 nan 0.000 0.435 580 Q N 1.701 121.544 119.800 0.073 0.000 2.217 580 Q HA -0.229 4.125 4.340 0.024 0.000 0.209 580 Q C 2.093 178.051 176.000 -0.069 0.000 0.988 580 Q CA 2.095 57.915 55.803 0.029 0.000 0.878 580 Q CB -0.398 28.343 28.738 0.005 0.000 0.909 580 Q HN 0.712 nan 8.270 nan 0.000 0.424 581 M N -2.665 116.803 119.600 -0.220 0.000 2.539 581 M HA -0.081 4.414 4.480 0.024 0.000 0.261 581 M C 0.369 176.241 176.300 -0.713 0.000 1.069 581 M CA 1.296 56.302 55.300 -0.490 0.000 1.081 581 M CB -0.231 31.975 32.600 -0.658 0.000 1.412 581 M HN 0.181 nan 8.290 nan 0.000 0.482 582 W N 1.674 122.945 121.300 -0.048 0.000 3.132 582 W HA 0.256 4.931 4.660 0.026 0.000 0.364 582 W C 1.590 178.091 176.519 -0.031 0.000 1.129 582 W CA -0.535 56.737 57.345 -0.121 0.000 1.815 582 W CB 0.181 29.474 29.460 -0.279 0.000 1.099 582 W HN 0.266 nan 8.180 nan 0.000 0.605 583 K N 0.365 120.856 120.400 0.152 0.000 2.520 583 K HA -0.215 4.119 4.320 0.024 0.000 0.197 583 K C 1.558 178.242 176.600 0.139 0.000 1.044 583 K CA 1.575 57.969 56.287 0.177 0.000 0.938 583 K CB -1.107 31.456 32.500 0.105 0.000 0.767 583 K HN 0.378 nan 8.250 nan 0.000 0.481 584 C N -0.882 118.460 119.300 0.071 0.000 2.481 584 C HA 0.241 4.715 4.460 0.024 0.000 0.275 584 C C 1.892 176.920 174.990 0.063 0.000 1.419 584 C CA -0.468 58.579 59.018 0.048 0.000 1.773 584 C CB -0.946 26.782 27.740 -0.019 0.000 1.862 584 C HN 0.476 nan 8.230 nan 0.000 0.530 585 L N -0.028 121.237 121.223 0.070 0.000 2.607 585 L HA 0.214 4.569 4.340 0.024 0.000 0.228 585 L C 2.360 179.450 176.870 0.367 0.000 1.123 585 L CA -0.056 54.864 54.840 0.134 0.000 0.890 585 L CB -0.376 41.679 42.059 -0.007 0.000 1.103 585 L HN 0.174 nan 8.230 nan 0.000 0.468 586 I N 0.765 121.549 120.570 0.357 0.000 2.185 586 I HA -0.323 3.861 4.170 0.024 0.000 0.246 586 I C 2.538 178.709 176.117 0.091 0.000 1.088 586 I CA 1.809 63.230 61.300 0.202 0.000 1.347 586 I CB -0.181 37.893 38.000 0.123 0.000 1.041 586 I HN 0.185 nan 8.210 nan 0.000 0.415 587 R N -0.534 120.044 120.500 0.130 0.000 2.237 587 R HA -0.021 4.333 4.340 0.024 0.000 0.219 587 R C 1.842 178.207 176.300 0.108 0.000 1.080 587 R CA 0.850 57.011 56.100 0.101 0.000 0.995 587 R CB -0.203 30.172 30.300 0.125 0.000 0.875 587 R HN 0.398 nan 8.270 nan 0.000 0.462 588 L N -0.283 121.036 121.223 0.161 0.000 2.616 588 L HA 0.075 4.430 4.340 0.024 0.000 0.229 588 L C 2.091 179.053 176.870 0.153 0.000 1.110 588 L CA 0.064 55.000 54.840 0.161 0.000 0.884 588 L CB -0.021 42.162 42.059 0.208 0.000 1.115 588 L HN 0.033 nan 8.230 nan 0.000 0.481 589 K N 1.486 121.962 120.400 0.125 0.000 2.107 589 K HA -0.212 4.123 4.320 0.024 0.000 0.211 589 K C -0.599 176.019 176.600 0.030 0.000 1.049 589 K CA 1.865 58.179 56.287 0.045 0.000 0.927 589 K CB -0.645 31.612 32.500 -0.404 0.000 0.714 589 K HN 0.163 nan 8.250 nan 0.000 0.452 590 P HA -0.124 nan 4.420 nan 0.000 0.218 590 P C 0.649 177.970 177.300 0.035 0.000 1.148 590 P CA 1.660 64.760 63.100 0.001 0.000 0.822 590 P CB 0.022 31.717 31.700 -0.009 0.000 0.784 591 T N -4.692 109.904 114.554 0.070 0.000 3.105 591 T HA 0.270 4.634 4.350 0.024 0.000 0.253 591 T C 0.339 175.143 174.700 0.174 0.000 1.047 591 T CA -0.159 61.995 62.100 0.089 0.000 0.944 591 T CB -0.595 68.320 68.868 0.078 0.000 1.016 591 T HN -0.086 nan 8.240 nan 0.000 0.544 592 L N 3.805 125.144 121.223 0.194 0.000 2.282 592 L HA 0.615 4.969 4.340 0.024 0.000 0.288 592 L C -0.060 176.964 176.870 0.257 0.000 1.033 592 L CA -1.051 53.917 54.840 0.213 0.000 0.807 592 L CB 0.865 43.041 42.059 0.196 0.000 1.209 592 L HN 0.462 nan 8.230 nan 0.000 0.423 593 H N 1.786 120.878 119.070 0.036 0.000 3.037 593 H HA 0.743 5.314 4.556 0.024 0.000 0.355 593 H C -0.103 175.225 175.328 0.001 0.000 1.263 593 H CA -0.328 55.735 56.048 0.025 0.000 1.129 593 H CB 1.517 31.291 29.762 0.020 0.000 1.861 593 H HN 0.733 nan 8.280 nan 0.000 0.546 594 G N 0.744 109.492 108.800 -0.086 0.000 2.660 594 G HA2 -0.163 3.812 3.960 0.024 0.000 0.215 594 G HA3 -0.163 3.812 3.960 0.024 0.000 0.215 594 G C -3.082 171.742 174.900 -0.127 0.000 1.345 594 G CA -0.653 44.362 45.100 -0.141 0.000 0.877 594 G HN 0.678 nan 8.290 nan 0.000 0.549 595 P HA 0.380 nan 4.420 nan 0.000 0.271 595 P C 0.173 177.376 177.300 -0.162 0.000 1.218 595 P CA 0.177 63.204 63.100 -0.122 0.000 0.780 595 P CB 0.734 32.375 31.700 -0.097 0.000 0.901 596 T N 5.051 119.491 114.554 -0.190 0.000 2.794 596 T HA 0.246 4.610 4.350 0.024 0.000 0.296 596 T C -2.176 172.389 174.700 -0.226 0.000 0.949 596 T CA -1.031 60.916 62.100 -0.254 0.000 1.101 596 T CB -0.030 68.638 68.868 -0.334 0.000 0.905 596 T HN 0.222 nan 8.240 nan 0.000 0.516 597 P HA 0.208 nan 4.420 nan 0.000 0.252 597 P C -0.368 176.764 177.300 -0.280 0.000 1.727 597 P CA -0.592 62.393 63.100 -0.191 0.000 1.134 597 P CB -0.138 31.454 31.700 -0.180 0.000 1.876 598 L N 3.200 124.272 121.223 -0.252 0.000 2.477 598 L HA 0.025 4.379 4.340 0.024 0.000 0.272 598 L C 0.944 177.611 176.870 -0.339 0.000 1.157 598 L CA 0.671 55.331 54.840 -0.300 0.000 0.889 598 L CB -0.008 41.917 42.059 -0.224 0.000 1.158 598 L HN 0.286 nan 8.230 nan 0.000 0.473 599 L N 5.866 126.756 121.223 -0.555 0.000 2.408 599 L HA 0.190 4.544 4.340 0.024 0.000 0.215 599 L C -0.630 175.793 176.870 -0.744 0.000 1.081 599 L CA -0.144 54.271 54.840 -0.708 0.000 0.840 599 L CB -0.228 41.190 42.059 -1.068 0.000 1.002 599 L HN 0.690 nan 8.230 nan 0.000 0.468 600 Y N -2.868 117.257 120.300 -0.291 0.000 2.851 600 Y HA 0.466 5.031 4.550 0.025 0.000 0.359 600 Y C -1.004 174.721 175.900 -0.291 0.000 1.231 600 Y CA -2.351 55.443 58.100 -0.510 0.000 1.106 600 Y CB 0.419 38.215 38.460 -1.106 0.000 1.409 600 Y HN -0.208 nan 8.280 nan 0.000 0.454 601 R N 1.476 121.971 120.500 -0.008 0.000 2.265 601 R HA 0.667 5.021 4.340 0.024 0.000 0.328 601 R C -1.215 175.149 176.300 0.106 0.000 0.969 601 R CA -0.638 55.498 56.100 0.061 0.000 0.832 601 R CB 1.158 31.473 30.300 0.026 0.000 1.139 601 R HN 0.680 nan 8.270 nan 0.000 0.457 602 L N 3.346 124.676 121.223 0.178 0.000 2.709 602 L HA 0.460 4.814 4.340 0.024 0.000 0.236 602 L C 0.443 177.396 176.870 0.139 0.000 1.266 602 L CA -0.430 54.484 54.840 0.124 0.000 0.987 602 L CB 0.875 43.016 42.059 0.137 0.000 1.306 602 L HN 1.007 nan 8.230 nan 0.000 0.467 603 G N 0.612 109.478 108.800 0.109 0.000 2.373 603 G HA2 0.120 4.095 3.960 0.024 0.000 0.634 603 G HA3 0.120 4.095 3.960 0.024 0.000 0.634 603 G C -0.662 174.297 174.900 0.099 0.000 1.267 603 G CA -0.451 44.710 45.100 0.102 0.000 1.008 603 G HN 0.485 nan 8.290 nan 0.000 0.497 604 A N -1.146 121.727 122.820 0.088 0.000 2.445 604 A HA 0.617 4.951 4.320 0.024 0.000 0.242 604 A C 0.400 178.018 177.584 0.057 0.000 1.075 604 A CA 0.514 52.589 52.037 0.063 0.000 0.777 604 A CB 0.679 19.712 19.000 0.054 0.000 1.013 604 A HN 1.862 nan 8.150 nan 0.000 0.493 605 V N 3.479 123.401 119.914 0.013 0.000 2.350 605 V HA 0.213 4.347 4.120 0.024 0.000 0.285 605 V C 0.407 176.475 176.094 -0.043 0.000 1.014 605 V CA -0.484 61.793 62.300 -0.039 0.000 0.831 605 V CB 1.064 32.850 31.823 -0.062 0.000 1.000 605 V HN 1.037 nan 8.190 nan 0.000 0.433 606 Q N 2.080 121.846 119.800 -0.058 0.000 2.259 606 Q HA 0.113 4.467 4.340 0.024 0.000 0.201 606 Q C 0.964 176.933 176.000 -0.052 0.000 0.938 606 Q CA 0.447 56.230 55.803 -0.034 0.000 0.872 606 Q CB 0.269 29.007 28.738 -0.000 0.000 0.971 606 Q HN 0.786 nan 8.270 nan 0.000 0.494 607 N N 1.548 120.184 118.700 -0.107 0.000 2.381 607 N HA 0.003 4.757 4.740 0.024 0.000 0.254 607 N C -0.594 174.858 175.510 -0.097 0.000 1.264 607 N CA -0.137 52.851 53.050 -0.104 0.000 0.942 607 N CB 0.901 39.285 38.487 -0.171 0.000 1.190 607 N HN 0.052 nan 8.380 nan 0.000 0.495 608 E N -0.034 120.119 120.200 -0.079 0.000 2.404 608 E HA 0.225 4.589 4.350 0.024 0.000 0.261 608 E C -0.712 175.827 176.600 -0.102 0.000 1.074 608 E CA -0.527 55.830 56.400 -0.072 0.000 0.917 608 E CB 0.985 30.654 29.700 -0.053 0.000 0.965 608 E HN 0.104 nan 8.360 nan 0.000 0.433 609 V N 1.396 121.256 119.914 -0.091 0.000 2.680 609 V HA 0.459 4.593 4.120 0.024 0.000 0.309 609 V C -0.095 175.948 176.094 -0.085 0.000 1.052 609 V CA -0.630 61.607 62.300 -0.105 0.000 0.908 609 V CB 2.026 33.788 31.823 -0.101 0.000 1.001 609 V HN 0.846 nan 8.190 nan 0.000 0.431 610 T N 1.339 115.837 114.554 -0.092 0.000 2.907 610 T HA 0.494 4.859 4.350 0.024 0.000 0.292 610 T C 0.179 174.842 174.700 -0.062 0.000 1.043 610 T CA -0.141 61.919 62.100 -0.067 0.000 1.003 610 T CB 1.868 70.701 68.868 -0.060 0.000 1.084 610 T HN 0.706 nan 8.240 nan 0.000 0.483 611 T N 1.472 116.002 114.554 -0.040 0.000 3.200 611 T HA 0.126 4.491 4.350 0.024 0.000 0.284 611 T C 1.710 176.408 174.700 -0.003 0.000 1.009 611 T CA 0.334 62.416 62.100 -0.029 0.000 0.907 611 T CB -0.048 68.802 68.868 -0.031 0.000 1.120 611 T HN 0.827 nan 8.240 nan 0.000 0.534 612 T N -1.053 113.500 114.554 -0.002 0.000 3.085 612 T HA -0.013 4.351 4.350 0.024 0.000 0.263 612 T C 0.825 175.528 174.700 0.005 0.000 1.127 612 T CA 0.146 62.243 62.100 -0.004 0.000 1.103 612 T CB -0.372 68.484 68.868 -0.021 0.000 0.921 612 T HN 0.411 nan 8.240 nan 0.000 0.510 613 H N 3.012 122.055 119.070 -0.045 0.000 2.928 613 H HA 0.105 4.676 4.556 0.024 0.000 0.338 613 H C -1.751 173.574 175.328 -0.004 0.000 1.047 613 H CA -1.551 54.476 56.048 -0.035 0.000 1.435 613 H CB 1.397 31.123 29.762 -0.059 0.000 1.428 613 H HN 0.002 nan 8.280 nan 0.000 0.590 614 P HA -0.213 nan 4.420 nan 0.000 0.216 614 P C 1.725 179.154 177.300 0.215 0.000 1.154 614 P CA 1.017 64.114 63.100 -0.005 0.000 0.865 614 P CB 0.298 31.927 31.700 -0.118 0.000 0.789 615 I N -1.081 119.765 120.570 0.460 0.000 2.361 615 I HA -0.165 4.020 4.170 0.024 0.000 0.251 615 I C 1.854 178.121 176.117 0.250 0.000 1.133 615 I CA 1.857 63.365 61.300 0.347 0.000 1.413 615 I CB -1.916 36.268 38.000 0.306 0.000 1.073 615 I HN 0.041 nan 8.210 nan 0.000 0.424 616 T N 0.700 115.366 114.554 0.186 0.000 2.857 616 T HA -0.119 4.246 4.350 0.024 0.000 0.266 616 T C 1.959 176.704 174.700 0.076 0.000 1.048 616 T CA 1.030 63.169 62.100 0.066 0.000 1.139 616 T CB -0.026 68.851 68.868 0.015 0.000 0.874 616 T HN 0.326 nan 8.240 nan 0.000 0.455 617 K N 0.131 120.592 120.400 0.101 0.000 2.057 617 K HA -0.064 4.270 4.320 0.024 0.000 0.206 617 K C 2.117 178.762 176.600 0.075 0.000 1.050 617 K CA 1.105 57.434 56.287 0.069 0.000 0.935 617 K CB -0.287 32.251 32.500 0.063 0.000 0.715 617 K HN 0.355 nan 8.250 nan 0.000 0.439 618 Y N 1.844 122.166 120.300 0.036 0.000 2.145 618 Y HA -0.207 4.358 4.550 0.023 0.000 0.286 618 Y C 1.798 177.716 175.900 0.031 0.000 1.145 618 Y CA 1.410 59.527 58.100 0.029 0.000 1.148 618 Y CB -0.199 38.282 38.460 0.034 0.000 0.981 618 Y HN -0.063 nan 8.280 nan 0.000 0.507 619 I N -0.339 120.211 120.570 -0.033 0.000 2.252 619 I HA -0.355 3.830 4.170 0.024 0.000 0.245 619 I C 2.446 178.530 176.117 -0.056 0.000 1.102 619 I CA 1.631 62.885 61.300 -0.077 0.000 1.385 619 I CB -0.414 37.661 38.000 0.126 0.000 1.064 619 I HN 0.319 nan 8.210 nan 0.000 0.414 620 M N 0.484 120.073 119.600 -0.018 0.000 2.082 620 M HA -0.245 4.249 4.480 0.024 0.000 0.258 620 M C 2.558 178.824 176.300 -0.056 0.000 1.069 620 M CA 2.231 57.526 55.300 -0.009 0.000 1.102 620 M CB -0.538 32.059 32.600 -0.005 0.000 1.336 620 M HN 0.327 nan 8.290 nan 0.000 0.404 621 A N -0.594 122.160 122.820 -0.110 0.000 1.940 621 A HA -0.193 4.141 4.320 0.024 0.000 0.219 621 A C 2.257 179.741 177.584 -0.167 0.000 1.176 621 A CA 1.763 53.720 52.037 -0.134 0.000 0.631 621 A CB -1.292 17.620 19.000 -0.147 0.000 0.814 621 A HN 0.640 nan 8.150 nan 0.000 0.446 622 C N -0.465 118.686 119.300 -0.249 0.000 2.425 622 C HA -0.117 4.358 4.460 0.024 0.000 0.277 622 C C 2.742 177.749 174.990 0.028 0.000 1.280 622 C CA 1.191 60.104 59.018 -0.176 0.000 1.744 622 C CB -1.043 26.509 27.740 -0.314 0.000 1.989 622 C HN 0.605 nan 8.230 nan 0.000 0.491 623 M N 1.182 120.806 119.600 0.041 0.000 2.435 623 M HA -0.033 4.461 4.480 0.024 0.000 0.262 623 M C 0.924 177.111 176.300 -0.188 0.000 1.065 623 M CA 1.153 56.387 55.300 -0.110 0.000 1.076 623 M CB -1.399 31.155 32.600 -0.077 0.000 1.403 623 M HN 0.340 nan 8.290 nan 0.000 0.454 624 S N 0.000 115.630 115.700 -0.117 0.000 2.498 624 S HA 0.000 4.484 4.470 0.024 0.000 0.327 624 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 624 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517