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 3kqn_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 IMACMSA 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 0.000 174.573 174.600 -0.045 0.000 1.055 189 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 189 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 190 P HA 0.273 nan 4.420 nan 0.000 0.261 190 P C -2.681 174.615 177.300 -0.008 0.000 1.173 190 P CA -0.188 62.869 63.100 -0.072 0.000 0.760 190 P CB -0.223 31.336 31.700 -0.235 0.000 0.783 191 P HA 0.067 nan 4.420 nan 0.000 0.262 191 P C -0.448 176.902 177.300 0.083 0.000 1.182 191 P CA 0.284 63.403 63.100 0.032 0.000 0.761 191 P CB 0.379 32.074 31.700 -0.009 0.000 0.795 192 A N 3.482 126.320 122.820 0.030 0.000 2.371 192 A HA 0.259 4.580 4.320 0.002 0.000 0.257 192 A C 0.000 177.564 177.584 -0.034 0.000 1.089 192 A CA -0.473 51.588 52.037 0.040 0.000 0.794 192 A CB 0.196 19.210 19.000 0.023 0.000 1.029 192 A HN 0.401 nan 8.150 nan 0.000 0.488 193 V N 5.511 125.379 119.914 -0.077 0.000 2.415 193 V HA 0.175 4.296 4.120 0.002 0.000 0.267 193 V C -1.331 174.699 176.094 -0.106 0.000 1.042 193 V CA -0.766 61.396 62.300 -0.231 0.000 1.000 193 V CB -0.008 31.475 31.823 -0.566 0.000 1.015 193 V HN 0.901 nan 8.190 nan 0.000 0.478 194 P HA 0.183 nan 4.420 nan 0.000 0.275 194 P C 0.037 177.322 177.300 -0.026 0.000 1.266 194 P CA -0.380 62.684 63.100 -0.060 0.000 0.793 194 P CB 1.228 32.876 31.700 -0.087 0.000 1.074 195 Q N -0.548 119.251 119.800 -0.001 0.000 2.137 195 Q HA 0.032 4.373 4.340 0.002 0.000 0.198 195 Q C 0.830 176.847 176.000 0.028 0.000 0.960 195 Q CA 1.356 57.171 55.803 0.021 0.000 0.847 195 Q CB -0.729 28.022 28.738 0.022 0.000 0.915 195 Q HN 0.696 nan 8.270 nan 0.000 0.448 196 T N -2.907 111.661 114.554 0.024 0.000 2.908 196 T HA 0.463 4.815 4.350 0.002 0.000 0.290 196 T C -0.235 174.505 174.700 0.068 0.000 1.034 196 T CA -1.012 61.123 62.100 0.059 0.000 1.010 196 T CB 1.041 69.944 68.868 0.059 0.000 1.068 196 T HN 0.057 nan 8.240 nan 0.000 0.481 197 F N 1.866 121.798 119.950 -0.031 0.000 2.613 197 F HA 0.164 4.692 4.527 0.001 0.000 0.373 197 F C 0.480 176.253 175.800 -0.046 0.000 1.085 197 F CA 0.939 58.913 58.000 -0.043 0.000 1.309 197 F CB 0.258 39.239 39.000 -0.032 0.000 0.986 197 F HN 0.887 nan 8.300 nan 0.000 0.592 198 Q N 4.250 123.449 119.800 -1.003 0.000 2.438 198 Q HA 0.514 4.856 4.340 0.002 0.000 0.272 198 Q C -2.249 173.242 176.000 -0.850 0.000 0.994 198 Q CA -0.927 54.439 55.803 -0.728 0.000 0.887 198 Q CB 1.907 30.440 28.738 -0.341 0.000 1.432 198 Q HN 0.520 nan 8.270 nan 0.000 0.392 199 V N 2.107 121.684 119.914 -0.563 0.000 2.398 199 V HA 0.887 5.008 4.120 0.002 0.000 0.286 199 V C -0.321 175.592 176.094 -0.302 0.000 1.026 199 V CA -0.099 61.949 62.300 -0.419 0.000 0.868 199 V CB 0.956 32.611 31.823 -0.280 0.000 0.982 199 V HN 0.807 nan 8.190 nan 0.000 0.443 200 A N 3.797 126.432 122.820 -0.309 0.000 2.430 200 A HA 0.898 5.219 4.320 0.002 0.000 0.300 200 A C -1.112 176.278 177.584 -0.323 0.000 1.124 200 A CA -0.615 51.291 52.037 -0.219 0.000 0.766 200 A CB 1.201 20.112 19.000 -0.149 0.000 1.328 200 A HN 0.907 nan 8.150 nan 0.000 0.424 201 H N -0.716 118.258 119.070 -0.160 0.000 2.533 201 H HA 0.682 5.239 4.556 0.002 0.000 0.343 201 H C -0.998 174.173 175.328 -0.262 0.000 1.160 201 H CA -0.486 55.436 56.048 -0.209 0.000 1.218 201 H CB 1.720 31.292 29.762 -0.317 0.000 1.566 201 H HN 0.482 nan 8.280 nan 0.000 0.522 202 L N 2.497 123.668 121.223 -0.086 0.000 2.446 202 L HA 0.348 4.689 4.340 0.002 0.000 0.268 202 L C -1.476 175.465 176.870 0.118 0.000 0.975 202 L CA -0.189 54.624 54.840 -0.043 0.000 0.848 202 L CB 0.590 42.660 42.059 0.020 0.000 1.225 202 L HN 0.781 nan 8.230 nan 0.000 0.410 203 H N 4.463 123.561 119.070 0.047 0.000 2.589 203 H HA 0.908 5.465 4.556 0.002 0.000 0.335 203 H C -0.712 174.626 175.328 0.017 0.000 1.019 203 H CA -0.762 55.307 56.048 0.035 0.000 1.213 203 H CB 1.815 31.591 29.762 0.023 0.000 1.472 203 H HN 0.849 nan 8.280 nan 0.000 0.508 204 A N 4.248 127.151 122.820 0.139 0.000 2.589 204 A HA 0.451 4.772 4.320 0.002 0.000 0.296 204 A C -2.878 174.737 177.584 0.053 0.000 1.062 204 A CA -1.691 50.389 52.037 0.070 0.000 0.686 204 A CB 1.460 20.492 19.000 0.053 0.000 1.282 204 A HN 0.401 nan 8.150 nan 0.000 0.404 205 P HA 0.154 nan 4.420 nan 0.000 0.270 205 P C 0.385 177.746 177.300 0.102 0.000 1.227 205 P CA 0.448 63.573 63.100 0.042 0.000 0.788 205 P CB 0.012 31.685 31.700 -0.044 0.000 0.926 206 T N -2.843 111.801 114.554 0.151 0.000 2.928 206 T HA 0.332 4.683 4.350 0.002 0.000 0.305 206 T C 1.342 176.142 174.700 0.167 0.000 1.035 206 T CA 0.379 62.550 62.100 0.118 0.000 1.145 206 T CB -0.472 68.416 68.868 0.033 0.000 0.963 206 T HN 0.885 nan 8.240 nan 0.000 0.545 207 G N 2.117 110.974 108.800 0.095 0.000 2.179 207 G HA2 -0.367 3.594 3.960 0.002 0.000 0.260 207 G HA3 -0.367 3.594 3.960 0.002 0.000 0.260 207 G C 1.135 176.084 174.900 0.082 0.000 0.977 207 G CA 0.946 46.091 45.100 0.074 0.000 0.641 207 G HN 1.646 nan 8.290 nan 0.000 0.533 208 S N -0.673 115.079 115.700 0.086 0.000 2.423 208 S HA 0.365 4.836 4.470 0.002 0.000 0.231 208 S C 2.151 176.785 174.600 0.057 0.000 1.014 208 S CA 1.718 59.954 58.200 0.061 0.000 0.965 208 S CB 0.068 63.295 63.200 0.044 0.000 0.785 208 S HN 2.387 nan 8.310 nan 0.000 0.495 209 G N 0.749 109.587 108.800 0.063 0.000 2.173 209 G HA2 -0.154 3.807 3.960 0.002 0.000 0.142 209 G HA3 -0.154 3.807 3.960 0.002 0.000 0.142 209 G C 0.634 175.556 174.900 0.037 0.000 1.019 209 G CA 0.098 45.237 45.100 0.065 0.000 0.699 209 G HN 0.431 nan 8.290 nan 0.000 0.495 210 K N 0.640 121.065 120.400 0.041 0.000 2.074 210 K HA -0.060 4.261 4.320 0.002 0.000 0.209 210 K C 2.243 178.841 176.600 -0.003 0.000 1.048 210 K CA 1.787 58.090 56.287 0.028 0.000 0.926 210 K CB -0.173 32.364 32.500 0.061 0.000 0.713 210 K HN 0.301 nan 8.250 nan 0.000 0.444 211 S N -0.270 115.423 115.700 -0.012 0.000 2.558 211 S HA -0.011 4.460 4.470 0.002 0.000 0.217 211 S C 1.533 176.000 174.600 -0.222 0.000 0.975 211 S CA 1.064 59.173 58.200 -0.153 0.000 0.912 211 S CB 0.283 63.361 63.200 -0.203 0.000 0.776 211 S HN 0.519 nan 8.310 nan 0.000 0.526 212 T N -0.398 114.110 114.554 -0.076 0.000 3.280 212 T HA 0.262 4.613 4.350 0.002 0.000 0.256 212 T C 1.496 176.094 174.700 -0.171 0.000 0.995 212 T CA -0.258 61.806 62.100 -0.060 0.000 1.144 212 T CB -0.207 68.763 68.868 0.169 0.000 1.140 212 T HN 0.025 nan 8.240 nan 0.000 0.423 213 K N 1.186 121.556 120.400 -0.050 0.000 2.026 213 K HA 0.009 4.330 4.320 0.002 0.000 0.208 213 K C 2.325 178.862 176.600 -0.105 0.000 1.048 213 K CA 1.518 57.782 56.287 -0.038 0.000 0.929 213 K CB -0.675 31.859 32.500 0.057 0.000 0.713 213 K HN 0.147 nan 8.250 nan 0.000 0.439 214 V N 2.087 121.938 119.914 -0.105 0.000 2.255 214 V HA -0.206 3.915 4.120 0.002 0.000 0.247 214 V C -0.933 175.065 176.094 -0.160 0.000 1.051 214 V CA 1.973 64.164 62.300 -0.181 0.000 1.018 214 V CB -1.286 30.468 31.823 -0.115 0.000 0.641 214 V HN 0.287 nan 8.190 nan 0.000 0.445 215 P HA -0.137 nan 4.420 nan 0.000 0.218 215 P C 1.569 178.859 177.300 -0.016 0.000 1.149 215 P CA 2.066 65.174 63.100 0.014 0.000 0.817 215 P CB -0.041 31.590 31.700 -0.115 0.000 0.785 216 A N 0.846 123.603 122.820 -0.106 0.000 1.877 216 A HA -0.056 4.265 4.320 0.002 0.000 0.216 216 A C 2.530 180.096 177.584 -0.029 0.000 1.186 216 A CA 2.191 54.171 52.037 -0.094 0.000 0.620 216 A CB -1.554 17.315 19.000 -0.219 0.000 0.822 216 A HN 0.222 nan 8.150 nan 0.000 0.443 217 A N -1.160 121.612 122.820 -0.080 0.000 1.883 217 A HA -0.117 4.205 4.320 0.002 0.000 0.217 217 A C 2.093 179.669 177.584 -0.013 0.000 1.186 217 A CA 1.745 53.727 52.037 -0.093 0.000 0.624 217 A CB -0.927 17.943 19.000 -0.217 0.000 0.822 217 A HN 0.552 nan 8.150 nan 0.000 0.444 218 Y N -0.057 120.264 120.300 0.034 0.000 2.165 218 Y HA -0.148 4.403 4.550 0.002 0.000 0.286 218 Y C 2.975 178.963 175.900 0.146 0.000 1.155 218 Y CA 0.668 58.835 58.100 0.111 0.000 1.164 218 Y CB -0.962 37.518 38.460 0.034 0.000 0.978 218 Y HN 0.334 nan 8.280 nan 0.000 0.513 219 A N -0.092 122.863 122.820 0.225 0.000 1.933 219 A HA -0.114 4.207 4.320 0.002 0.000 0.218 219 A C 2.473 180.105 177.584 0.081 0.000 1.175 219 A CA 1.808 53.924 52.037 0.131 0.000 0.628 219 A CB -1.219 17.822 19.000 0.070 0.000 0.814 219 A HN 0.392 nan 8.150 nan 0.000 0.444 220 A N -0.644 122.216 122.820 0.067 0.000 2.019 220 A HA -0.191 4.131 4.320 0.002 0.000 0.219 220 A C 1.991 179.584 177.584 0.015 0.000 1.164 220 A CA 1.529 53.586 52.037 0.033 0.000 0.644 220 A CB -0.481 18.535 19.000 0.026 0.000 0.805 220 A HN 0.686 nan 8.150 nan 0.000 0.449 221 Q N -1.736 118.093 119.800 0.048 0.000 2.472 221 Q HA 0.234 4.575 4.340 0.002 0.000 0.208 221 Q C 1.054 176.914 176.000 -0.232 0.000 0.958 221 Q CA 0.423 56.212 55.803 -0.024 0.000 0.932 221 Q CB 0.094 28.914 28.738 0.138 0.000 1.007 221 Q HN 0.885 nan 8.270 nan 0.000 0.508 222 G N -0.101 108.601 108.800 -0.164 0.000 2.138 222 G HA2 -0.232 3.729 3.960 0.002 0.000 0.193 222 G HA3 -0.232 3.729 3.960 0.002 0.000 0.193 222 G C -0.560 174.187 174.900 -0.256 0.000 0.998 222 G CA -0.528 44.438 45.100 -0.223 0.000 0.668 222 G HN 0.207 nan 8.290 nan 0.000 0.516 223 Y N 0.554 120.874 120.300 0.033 0.000 2.376 223 Y HA 0.609 5.160 4.550 0.002 0.000 0.325 223 Y C 0.965 176.876 175.900 0.018 0.000 1.199 223 Y CA -0.807 57.301 58.100 0.014 0.000 1.206 223 Y CB 1.043 39.498 38.460 -0.009 0.000 1.229 223 Y HN -0.076 nan 8.280 nan 0.000 0.480 224 K N 2.328 122.849 120.400 0.202 0.000 2.248 224 K HA 0.504 4.825 4.320 0.002 0.000 0.281 224 K C -1.257 175.479 176.600 0.226 0.000 1.054 224 K CA -0.438 55.952 56.287 0.171 0.000 0.903 224 K CB 1.106 33.660 32.500 0.090 0.000 1.077 224 K HN 0.354 nan 8.250 nan 0.000 0.474 225 V N 4.456 124.467 119.914 0.162 0.000 2.555 225 V HA 0.349 4.470 4.120 0.002 0.000 0.302 225 V C -0.736 175.194 176.094 -0.274 0.000 1.038 225 V CA -1.099 61.174 62.300 -0.044 0.000 0.887 225 V CB 1.629 33.392 31.823 -0.100 0.000 0.991 225 V HN 0.538 nan 8.190 nan 0.000 0.434 226 L N 6.043 126.908 121.223 -0.597 0.000 2.333 226 L HA 0.740 5.081 4.340 0.002 0.000 0.280 226 L C -0.653 175.859 176.870 -0.598 0.000 1.004 226 L CA -0.069 54.244 54.840 -0.879 0.000 0.820 226 L CB 1.789 42.999 42.059 -1.414 0.000 1.247 226 L HN 0.448 nan 8.230 nan 0.000 0.416 227 V N 6.706 126.278 119.914 -0.569 0.000 2.357 227 V HA 0.418 4.539 4.120 0.002 0.000 0.284 227 V C -0.055 175.808 176.094 -0.385 0.000 1.018 227 V CA -0.528 61.499 62.300 -0.454 0.000 0.841 227 V CB 1.336 32.852 31.823 -0.512 0.000 0.991 227 V HN 0.600 nan 8.190 nan 0.000 0.437 228 L N 5.280 126.208 121.223 -0.492 0.000 2.264 228 L HA 0.559 4.900 4.340 0.002 0.000 0.289 228 L C 0.107 176.539 176.870 -0.730 0.000 1.044 228 L CA -0.043 54.332 54.840 -0.775 0.000 0.807 228 L CB 0.993 42.300 42.059 -1.252 0.000 1.192 228 L HN 0.597 nan 8.230 nan 0.000 0.425 229 N N 4.952 123.395 118.700 -0.429 0.000 2.269 229 N HA 0.392 5.133 4.740 0.002 0.000 0.304 229 N C -2.199 173.336 175.510 0.041 0.000 1.072 229 N CA -1.642 51.376 53.050 -0.052 0.000 0.802 229 N CB 3.252 41.886 38.487 0.244 0.000 1.348 229 N HN 0.221 nan 8.380 nan 0.000 0.484 230 P HA -0.007 nan 4.420 nan 0.000 0.236 230 P C 0.188 177.571 177.300 0.138 0.000 1.177 230 P CA 0.412 63.669 63.100 0.263 0.000 0.773 230 P CB 0.413 32.234 31.700 0.202 0.000 0.878 231 S N -0.219 115.556 115.700 0.124 0.000 2.429 231 S HA 0.264 4.735 4.470 0.002 0.000 0.302 231 S C 1.226 175.855 174.600 0.048 0.000 1.115 231 S CA -0.666 57.584 58.200 0.083 0.000 1.095 231 S CB 0.706 63.959 63.200 0.088 0.000 0.987 231 S HN -0.256 nan 8.310 nan 0.000 0.474 232 V N 5.841 125.777 119.914 0.037 0.000 2.343 232 V HA -0.142 3.980 4.120 0.002 0.000 0.247 232 V C 2.743 178.825 176.094 -0.021 0.000 1.051 232 V CA 2.345 64.659 62.300 0.023 0.000 1.036 232 V CB -1.285 30.557 31.823 0.032 0.000 0.654 232 V HN 0.960 nan 8.190 nan 0.000 0.451 233 A N 0.090 122.871 122.820 -0.066 0.000 1.883 233 A HA -0.189 4.132 4.320 0.002 0.000 0.217 233 A C 2.428 180.000 177.584 -0.021 0.000 1.186 233 A CA 2.408 54.357 52.037 -0.146 0.000 0.624 233 A CB -0.883 17.803 19.000 -0.523 0.000 0.822 233 A HN 0.582 nan 8.150 nan 0.000 0.444 234 A N -1.261 121.535 122.820 -0.040 0.000 1.898 234 A HA -0.058 4.263 4.320 0.002 0.000 0.216 234 A C 2.312 179.437 177.584 -0.765 0.000 1.181 234 A CA 2.276 54.093 52.037 -0.366 0.000 0.620 234 A CB -1.336 17.471 19.000 -0.321 0.000 0.819 234 A HN 0.439 nan 8.150 nan 0.000 0.442 235 T N 0.740 115.125 114.554 -0.280 0.000 2.635 235 T HA -0.156 4.195 4.350 0.002 0.000 0.267 235 T C 1.807 176.471 174.700 -0.059 0.000 1.040 235 T CA 1.667 63.759 62.100 -0.013 0.000 1.156 235 T CB -0.466 68.471 68.868 0.115 0.000 0.863 235 T HN 0.370 nan 8.240 nan 0.000 0.430 236 L N 0.556 121.741 121.223 -0.063 0.000 2.083 236 L HA -0.020 4.321 4.340 0.002 0.000 0.209 236 L C 2.994 179.818 176.870 -0.076 0.000 1.083 236 L CA 1.266 56.087 54.840 -0.032 0.000 0.752 236 L CB -0.925 41.123 42.059 -0.018 0.000 0.899 236 L HN 0.374 nan 8.230 nan 0.000 0.433 237 G N -0.385 108.307 108.800 -0.181 0.000 2.408 237 G HA2 -0.246 3.716 3.960 0.002 0.000 0.217 237 G HA3 -0.246 3.716 3.960 0.002 0.000 0.217 237 G C 1.295 176.083 174.900 -0.187 0.000 1.150 237 G CA 0.310 45.278 45.100 -0.220 0.000 0.776 237 G HN 0.177 nan 8.290 nan 0.000 0.542 238 F N 1.788 121.619 119.950 -0.198 0.000 2.171 238 F HA 0.071 4.599 4.527 0.002 0.000 0.300 238 F C 2.818 178.480 175.800 -0.230 0.000 1.090 238 F CA 0.409 58.188 58.000 -0.368 0.000 1.293 238 F CB -0.967 37.386 39.000 -1.077 0.000 1.013 238 F HN 0.169 nan 8.300 nan 0.000 0.486 239 G N -0.249 108.568 108.800 0.029 0.000 2.459 239 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 239 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 239 G C 1.946 176.890 174.900 0.073 0.000 1.183 239 G CA 1.175 46.321 45.100 0.077 0.000 0.776 239 G HN 0.466 nan 8.290 nan 0.000 0.552 240 A N -0.116 122.738 122.820 0.057 0.000 1.858 240 A HA -0.037 4.284 4.320 0.002 0.000 0.216 240 A C 2.242 179.875 177.584 0.082 0.000 1.190 240 A CA 1.761 53.829 52.037 0.052 0.000 0.617 240 A CB -0.821 18.198 19.000 0.030 0.000 0.827 240 A HN 0.513 nan 8.150 nan 0.000 0.443 241 Y N -0.224 120.072 120.300 -0.005 0.000 2.114 241 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 241 Y C 2.419 178.373 175.900 0.089 0.000 1.143 241 Y CA 2.184 60.298 58.100 0.022 0.000 1.135 241 Y CB -0.164 38.310 38.460 0.023 0.000 0.980 241 Y HN 0.205 nan 8.280 nan 0.000 0.499 242 M N -0.417 119.210 119.600 0.044 0.000 2.149 242 M HA -0.223 4.259 4.480 0.002 0.000 0.261 242 M C 2.558 178.852 176.300 -0.010 0.000 1.064 242 M CA 1.785 57.104 55.300 0.031 0.000 1.102 242 M CB -1.559 31.125 32.600 0.140 0.000 1.369 242 M HN 0.380 nan 8.290 nan 0.000 0.408 243 S N 1.072 116.773 115.700 0.000 0.000 2.356 243 S HA -0.164 4.307 4.470 0.002 0.000 0.223 243 S C 1.703 176.273 174.600 -0.051 0.000 1.032 243 S CA 1.739 59.937 58.200 -0.004 0.000 1.005 243 S CB -0.087 63.122 63.200 0.015 0.000 0.867 243 S HN 0.647 nan 8.310 nan 0.000 0.449 244 K N -0.536 119.806 120.400 -0.096 0.000 2.372 244 K HA 0.519 4.840 4.320 0.002 0.000 0.200 244 K C 1.160 177.639 176.600 -0.202 0.000 1.022 244 K CA 0.561 56.780 56.287 -0.113 0.000 1.125 244 K CB 0.362 32.819 32.500 -0.072 0.000 0.855 244 K HN 0.296 nan 8.250 nan 0.000 0.524 245 A N 0.303 122.916 122.820 -0.346 0.000 2.066 245 A HA 0.167 4.489 4.320 0.002 0.000 0.198 245 A C 1.015 178.280 177.584 -0.532 0.000 1.405 245 A CA -0.231 51.500 52.037 -0.511 0.000 0.973 245 A CB -0.002 18.395 19.000 -1.005 0.000 1.026 245 A HN 0.352 nan 8.150 nan 0.000 0.474 246 H N -0.423 118.500 119.070 -0.244 0.000 2.674 246 H HA 0.253 4.811 4.556 0.002 0.000 0.274 246 H C 1.218 176.501 175.328 -0.075 0.000 1.121 246 H CA 0.302 56.275 56.048 -0.126 0.000 1.132 246 H CB 0.420 30.128 29.762 -0.091 0.000 1.606 246 H HN 0.579 nan 8.280 nan 0.000 0.558 247 G N 2.150 110.942 108.800 -0.013 0.000 2.366 247 G HA2 -0.279 3.682 3.960 0.002 0.000 0.299 247 G HA3 -0.279 3.682 3.960 0.002 0.000 0.299 247 G C 0.055 174.973 174.900 0.030 0.000 1.020 247 G CA 0.848 45.946 45.100 -0.002 0.000 1.026 247 G HN 0.503 nan 8.290 nan 0.000 0.512 248 I N -0.872 119.726 120.570 0.047 0.000 2.610 248 I HA 0.389 4.560 4.170 0.002 0.000 0.289 248 I C -1.593 174.565 176.117 0.069 0.000 1.163 248 I CA -1.093 60.243 61.300 0.059 0.000 1.044 248 I CB 1.675 39.719 38.000 0.074 0.000 1.251 248 I HN -0.040 nan 8.210 nan 0.000 0.424 249 D N 9.655 130.093 120.400 0.064 0.000 2.485 249 D HA 0.332 4.973 4.640 0.002 0.000 0.221 249 D C -2.355 174.002 176.300 0.095 0.000 1.112 249 D CA -0.991 53.053 54.000 0.074 0.000 0.911 249 D CB 0.928 41.760 40.800 0.053 0.000 1.019 249 D HN 0.282 nan 8.370 nan 0.000 0.516 250 P HA 0.071 nan 4.420 nan 0.000 0.274 250 P C -0.254 177.139 177.300 0.155 0.000 1.256 250 P CA -0.580 62.616 63.100 0.161 0.000 0.795 250 P CB 1.054 32.923 31.700 0.281 0.000 1.038 251 N N 0.721 119.502 118.700 0.134 0.000 2.530 251 N HA 0.230 4.971 4.740 0.002 0.000 0.273 251 N C -0.165 175.444 175.510 0.166 0.000 1.173 251 N CA 0.071 53.197 53.050 0.127 0.000 0.967 251 N CB 0.432 38.988 38.487 0.115 0.000 1.109 251 N HN 0.317 nan 8.380 nan 0.000 0.453 252 I N 1.826 122.484 120.570 0.147 0.000 2.498 252 I HA 0.356 4.528 4.170 0.002 0.000 0.290 252 I C 0.073 176.264 176.117 0.124 0.000 1.032 252 I CA -0.437 60.959 61.300 0.161 0.000 1.073 252 I CB 1.697 39.780 38.000 0.139 0.000 1.251 252 I HN 0.291 nan 8.210 nan 0.000 0.426 253 R N 3.768 124.343 120.500 0.124 0.000 2.500 253 R HA 0.638 4.979 4.340 0.002 0.000 0.299 253 R C -0.609 175.749 176.300 0.095 0.000 1.038 253 R CA -0.536 55.626 56.100 0.103 0.000 0.903 253 R CB 2.539 32.904 30.300 0.107 0.000 1.177 253 R HN 0.825 nan 8.270 nan 0.000 0.455 254 T N -2.405 112.198 114.554 0.082 0.000 2.816 254 T HA 0.349 4.700 4.350 0.002 0.000 0.299 254 T C 0.953 175.692 174.700 0.065 0.000 1.230 254 T CA -0.558 61.585 62.100 0.071 0.000 1.007 254 T CB 1.810 70.714 68.868 0.060 0.000 1.289 254 T HN 0.447 nan 8.240 nan 0.000 0.508 255 G N -0.182 108.652 108.800 0.057 0.000 2.534 255 G HA2 0.074 4.035 3.960 0.002 0.000 0.217 255 G HA3 0.074 4.035 3.960 0.002 0.000 0.217 255 G C 1.018 175.947 174.900 0.048 0.000 1.128 255 G CA 0.802 45.935 45.100 0.054 0.000 0.784 255 G HN 0.631 nan 8.290 nan 0.000 0.542 256 V N -0.934 119.005 119.914 0.043 0.000 2.795 256 V HA 0.312 4.433 4.120 0.002 0.000 0.243 256 V C 1.110 177.228 176.094 0.040 0.000 1.069 256 V CA 0.637 62.960 62.300 0.039 0.000 1.089 256 V CB 0.046 31.889 31.823 0.033 0.000 0.756 256 V HN 0.203 nan 8.190 nan 0.000 0.471 257 R N -0.541 119.986 120.500 0.045 0.000 2.626 257 R HA 0.504 4.845 4.340 0.002 0.000 0.274 257 R C -1.536 174.798 176.300 0.056 0.000 1.031 257 R CA -0.155 55.972 56.100 0.046 0.000 0.898 257 R CB 2.387 32.711 30.300 0.040 0.000 1.222 257 R HN 0.222 nan 8.270 nan 0.000 0.455 258 T N 4.287 118.874 114.554 0.056 0.000 2.841 258 T HA 0.585 4.936 4.350 0.002 0.000 0.283 258 T C -0.463 174.274 174.700 0.060 0.000 1.000 258 T CA -0.434 61.704 62.100 0.063 0.000 0.977 258 T CB 1.144 70.048 68.868 0.061 0.000 0.979 258 T HN 0.377 nan 8.240 nan 0.000 0.446 259 I N 2.651 123.263 120.570 0.070 0.000 2.497 259 I HA 0.288 4.459 4.170 0.002 0.000 0.284 259 I C -0.332 175.828 176.117 0.071 0.000 1.060 259 I CA -0.642 60.697 61.300 0.066 0.000 1.071 259 I CB 2.096 40.138 38.000 0.070 0.000 1.216 259 I HN 0.491 nan 8.210 nan 0.000 0.442 260 T N 3.091 117.680 114.554 0.059 0.000 2.756 260 T HA 0.274 4.625 4.350 0.002 0.000 0.290 260 T C 0.918 175.647 174.700 0.048 0.000 0.985 260 T CA -0.454 61.681 62.100 0.057 0.000 0.955 260 T CB 1.231 70.128 68.868 0.048 0.000 0.930 260 T HN 0.788 nan 8.240 nan 0.000 0.451 261 T N -0.668 113.917 114.554 0.052 0.000 2.978 261 T HA 0.409 4.761 4.350 0.002 0.000 0.248 261 T C 1.704 176.425 174.700 0.035 0.000 1.018 261 T CA 0.525 62.651 62.100 0.043 0.000 1.026 261 T CB 0.144 69.042 68.868 0.051 0.000 1.032 261 T HN 0.932 nan 8.240 nan 0.000 0.485 262 G N 1.608 110.430 108.800 0.037 0.000 2.157 262 G HA2 0.051 4.013 3.960 0.002 0.000 0.239 262 G HA3 0.051 4.013 3.960 0.002 0.000 0.239 262 G C 0.345 175.260 174.900 0.025 0.000 0.982 262 G CA -0.047 45.067 45.100 0.023 0.000 0.650 262 G HN 1.126 nan 8.290 nan 0.000 0.527 263 A N 0.691 123.536 122.820 0.041 0.000 2.386 263 A HA 0.655 4.977 4.320 0.002 0.000 0.246 263 A C -0.029 177.583 177.584 0.045 0.000 1.089 263 A CA -0.105 51.958 52.037 0.043 0.000 0.790 263 A CB 0.414 19.448 19.000 0.057 0.000 1.042 263 A HN 0.205 nan 8.150 nan 0.000 0.497 264 P HA 0.155 nan 4.420 nan 0.000 0.245 264 P C -0.348 176.994 177.300 0.071 0.000 1.212 264 P CA 0.835 63.967 63.100 0.052 0.000 0.774 264 P CB -0.060 31.665 31.700 0.042 0.000 0.999 265 I N -0.618 119.976 120.570 0.039 0.000 2.498 265 I HA 0.296 4.467 4.170 0.002 0.000 0.290 265 I C -0.359 175.715 176.117 -0.072 0.000 1.032 265 I CA -0.446 60.821 61.300 -0.056 0.000 1.073 265 I CB 2.544 40.470 38.000 -0.123 0.000 1.251 265 I HN -0.355 nan 8.210 nan 0.000 0.426 266 T N 4.776 119.225 114.554 -0.175 0.000 2.824 266 T HA 0.507 4.858 4.350 0.002 0.000 0.282 266 T C -1.059 173.432 174.700 -0.348 0.000 0.993 266 T CA -0.472 61.553 62.100 -0.126 0.000 0.967 266 T CB 0.847 69.740 68.868 0.042 0.000 0.960 266 T HN 0.181 nan 8.240 nan 0.000 0.441 267 Y N 1.585 121.873 120.300 -0.020 0.000 2.331 267 Y HA 0.601 5.152 4.550 0.002 0.000 0.338 267 Y C 0.658 176.556 175.900 -0.003 0.000 0.992 267 Y CA -0.376 57.711 58.100 -0.022 0.000 1.121 267 Y CB 1.816 40.333 38.460 0.093 0.000 1.184 267 Y HN 0.581 nan 8.280 nan 0.000 0.469 268 S N 1.739 117.479 115.700 0.068 0.000 2.541 268 S HA 0.533 5.004 4.470 0.002 0.000 0.271 268 S C -0.589 173.986 174.600 -0.040 0.000 1.133 268 S CA -0.794 57.425 58.200 0.032 0.000 0.876 268 S CB 0.918 64.123 63.200 0.009 0.000 1.105 268 S HN 0.695 nan 8.310 nan 0.000 0.470 269 T N 2.062 116.622 114.554 0.011 0.000 2.882 269 T HA 0.373 4.724 4.350 0.002 0.000 0.287 269 T C 0.827 175.506 174.700 -0.036 0.000 1.014 269 T CA -0.164 61.928 62.100 -0.012 0.000 1.049 269 T CB 0.226 69.130 68.868 0.060 0.000 1.001 269 T HN 0.619 nan 8.240 nan 0.000 0.525 270 Y N 1.569 121.881 120.300 0.020 0.000 2.224 270 Y HA 0.047 4.598 4.550 0.002 0.000 0.289 270 Y C 2.793 178.715 175.900 0.037 0.000 1.146 270 Y CA 1.856 59.963 58.100 0.012 0.000 1.182 270 Y CB -1.060 37.369 38.460 -0.051 0.000 0.983 270 Y HN 0.913 nan 8.280 nan 0.000 0.524 271 G N -0.330 108.577 108.800 0.178 0.000 2.459 271 G HA2 -0.344 3.618 3.960 0.002 0.000 0.217 271 G HA3 -0.344 3.618 3.960 0.002 0.000 0.217 271 G C 1.706 176.707 174.900 0.168 0.000 1.183 271 G CA 1.378 46.573 45.100 0.158 0.000 0.776 271 G HN 0.224 nan 8.290 nan 0.000 0.552 272 K N 0.174 120.660 120.400 0.143 0.000 2.148 272 K HA -0.007 4.315 4.320 0.002 0.000 0.204 272 K C 2.017 178.700 176.600 0.138 0.000 1.050 272 K CA 0.796 57.163 56.287 0.133 0.000 0.942 272 K CB -0.666 31.901 32.500 0.111 0.000 0.724 272 K HN 0.270 nan 8.250 nan 0.000 0.446 273 F N 0.675 120.619 119.950 -0.010 0.000 2.102 273 F HA -0.100 4.428 4.527 0.002 0.000 0.298 273 F C 1.515 177.292 175.800 -0.038 0.000 1.105 273 F CA 1.479 59.461 58.000 -0.030 0.000 1.239 273 F CB -0.229 38.732 39.000 -0.064 0.000 0.991 273 F HN -0.025 nan 8.300 nan 0.000 0.474 274 L N -0.063 121.089 121.223 -0.118 0.000 2.056 274 L HA -0.156 4.185 4.340 0.002 0.000 0.207 274 L C 2.794 179.585 176.870 -0.131 0.000 1.078 274 L CA 1.145 55.783 54.840 -0.337 0.000 0.749 274 L CB -1.193 40.401 42.059 -0.775 0.000 0.901 274 L HN 0.247 nan 8.230 nan 0.000 0.433 275 A N -0.535 122.324 122.820 0.065 0.000 2.019 275 A HA -0.206 4.115 4.320 0.002 0.000 0.219 275 A C 1.814 179.424 177.584 0.044 0.000 1.164 275 A CA 1.714 53.845 52.037 0.156 0.000 0.644 275 A CB -0.388 18.733 19.000 0.202 0.000 0.805 275 A HN 0.354 nan 8.150 nan 0.000 0.449 276 D N -1.382 119.000 120.400 -0.029 0.000 2.347 276 D HA 0.180 4.821 4.640 0.002 0.000 0.215 276 D C 1.364 177.600 176.300 -0.108 0.000 0.976 276 D CA 1.272 55.244 54.000 -0.047 0.000 0.884 276 D CB 0.139 40.918 40.800 -0.035 0.000 0.915 276 D HN 0.623 nan 8.370 nan 0.000 0.526 277 G N -0.387 108.303 108.800 -0.184 0.000 2.154 277 G HA2 0.014 3.975 3.960 0.002 0.000 0.186 277 G HA3 0.014 3.975 3.960 0.002 0.000 0.186 277 G C 0.778 175.486 174.900 -0.319 0.000 1.000 277 G CA 0.061 45.049 45.100 -0.187 0.000 0.664 277 G HN 0.765 nan 8.290 nan 0.000 0.513 278 G N -1.474 106.923 108.800 -0.671 0.000 2.527 278 G HA2 0.044 4.006 3.960 0.002 0.000 0.227 278 G HA3 0.044 4.006 3.960 0.002 0.000 0.227 278 G C 0.542 175.119 174.900 -0.538 0.000 1.291 278 G CA 0.162 44.693 45.100 -0.948 0.000 0.904 278 G HN 1.580 nan 8.290 nan 0.000 0.577 279 C N 0.764 120.021 119.300 -0.072 0.000 2.662 279 C HA 0.581 5.042 4.460 0.002 0.000 0.420 279 C C 1.223 176.260 174.990 0.078 0.000 1.314 279 C CA 0.429 59.549 59.018 0.171 0.000 1.963 279 C CB 0.195 28.052 27.740 0.194 0.000 2.686 279 C HN 0.791 nan 8.230 nan 0.000 0.609 280 S N 1.298 117.074 115.700 0.128 0.000 2.525 280 S HA 0.559 5.031 4.470 0.002 0.000 0.290 280 S C 0.479 175.103 174.600 0.039 0.000 1.152 280 S CA -0.378 57.857 58.200 0.060 0.000 1.072 280 S CB 1.403 64.637 63.200 0.056 0.000 1.027 280 S HN 1.068 nan 8.310 nan 0.000 0.500 281 G N 0.697 109.501 108.800 0.007 0.000 2.254 281 G HA2 0.397 4.358 3.960 0.002 0.000 0.253 281 G HA3 0.397 4.358 3.960 0.002 0.000 0.253 281 G C 1.078 175.967 174.900 -0.020 0.000 1.246 281 G CA 0.039 45.136 45.100 -0.004 0.000 0.946 281 G HN 1.404 nan 8.290 nan 0.000 0.474 282 G N 1.105 109.898 108.800 -0.013 0.000 2.321 282 G HA2 -0.009 3.952 3.960 0.002 0.000 0.287 282 G HA3 -0.009 3.952 3.960 0.002 0.000 0.287 282 G C 1.191 176.041 174.900 -0.083 0.000 1.018 282 G CA 0.932 46.015 45.100 -0.028 0.000 0.855 282 G HN 1.610 nan 8.290 nan 0.000 0.507 283 A N -1.435 121.315 122.820 -0.117 0.000 1.943 283 A HA 0.568 4.889 4.320 0.002 0.000 0.213 283 A C 0.727 177.936 177.584 -0.625 0.000 1.181 283 A CA 1.202 53.013 52.037 -0.377 0.000 0.653 283 A CB 0.266 19.036 19.000 -0.382 0.000 0.833 283 A HN 0.766 nan 8.150 nan 0.000 0.451 284 Y N -1.496 118.807 120.300 0.004 0.000 2.524 284 Y HA 0.383 4.934 4.550 0.002 0.000 0.347 284 Y C 0.169 176.060 175.900 -0.014 0.000 1.005 284 Y CA -1.125 56.968 58.100 -0.012 0.000 1.025 284 Y CB 1.514 39.951 38.460 -0.039 0.000 1.275 284 Y HN 0.055 nan 8.280 nan 0.000 0.460 285 D N 1.198 121.686 120.400 0.146 0.000 2.240 285 D HA 0.158 4.799 4.640 0.002 0.000 0.206 285 D C 0.039 176.292 176.300 -0.078 0.000 0.963 285 D CA 1.356 55.389 54.000 0.054 0.000 0.863 285 D CB 0.923 41.800 40.800 0.128 0.000 0.973 285 D HN 0.347 nan 8.370 nan 0.000 0.501 286 I N 1.081 121.580 120.570 -0.119 0.000 2.582 286 I HA 0.341 4.512 4.170 0.002 0.000 0.292 286 I C -0.721 175.256 176.117 -0.234 0.000 1.066 286 I CA -0.653 60.479 61.300 -0.280 0.000 1.053 286 I CB 2.862 40.522 38.000 -0.568 0.000 1.241 286 I HN -0.337 nan 8.210 nan 0.000 0.421 287 I N 6.533 126.964 120.570 -0.232 0.000 2.418 287 I HA 0.429 4.600 4.170 0.002 0.000 0.287 287 I C -0.550 175.413 176.117 -0.256 0.000 1.008 287 I CA -0.457 60.683 61.300 -0.266 0.000 1.104 287 I CB 1.964 39.846 38.000 -0.196 0.000 1.264 287 I HN 0.358 nan 8.210 nan 0.000 0.438 288 I N 5.622 126.023 120.570 -0.281 0.000 2.307 288 I HA 0.222 4.393 4.170 0.002 0.000 0.289 288 I C -0.261 175.741 176.117 -0.191 0.000 1.021 288 I CA -0.399 60.777 61.300 -0.206 0.000 1.224 288 I CB 1.198 39.094 38.000 -0.173 0.000 1.376 288 I HN 0.578 nan 8.210 nan 0.000 0.470 289 C N 5.165 124.402 119.300 -0.106 0.000 2.210 289 C HA 0.138 4.599 4.460 0.002 0.000 0.377 289 C C 0.715 175.750 174.990 0.074 0.000 1.037 289 C CA -0.482 58.551 59.018 0.025 0.000 1.405 289 C CB -1.553 26.222 27.740 0.058 0.000 1.802 289 C HN 0.588 nan 8.230 nan 0.000 0.495 290 D N 2.193 122.616 120.400 0.039 0.000 2.362 290 D HA 0.057 4.698 4.640 0.002 0.000 0.242 290 D C 0.720 177.114 176.300 0.157 0.000 1.132 290 D CA 0.680 54.726 54.000 0.077 0.000 0.907 290 D CB 0.667 41.487 40.800 0.033 0.000 1.195 290 D HN 0.560 nan 8.370 nan 0.000 0.429 291 E N 1.108 121.398 120.200 0.149 0.000 2.269 291 E HA -0.222 4.129 4.350 0.002 0.000 0.223 291 E C 1.120 177.592 176.600 -0.214 0.000 1.244 291 E CA 0.597 57.030 56.400 0.055 0.000 0.713 291 E CB -2.585 27.150 29.700 0.058 0.000 1.178 291 E HN 0.553 nan 8.360 nan 0.000 0.370 292 C N -0.880 118.413 119.300 -0.013 0.000 2.514 292 C HA 0.029 4.491 4.460 0.002 0.000 0.289 292 C C 1.917 176.881 174.990 -0.043 0.000 1.458 292 C CA 0.293 59.291 59.018 -0.033 0.000 1.669 292 C CB -1.410 26.352 27.740 0.036 0.000 1.613 292 C HN 0.594 nan 8.230 nan 0.000 0.594 293 H N -0.781 118.319 119.070 0.050 0.000 2.563 293 H HA 0.174 4.731 4.556 0.002 0.000 0.264 293 H C 0.451 175.790 175.328 0.018 0.000 0.957 293 H CA 0.298 56.367 56.048 0.036 0.000 1.173 293 H CB -0.527 29.245 29.762 0.017 0.000 1.420 293 H HN 0.418 nan 8.280 nan 0.000 0.551 294 S N 2.284 117.706 115.700 -0.463 0.000 2.510 294 S HA 0.086 4.557 4.470 0.002 0.000 0.279 294 S C 0.942 175.415 174.600 -0.211 0.000 1.284 294 S CA 0.211 58.248 58.200 -0.272 0.000 1.059 294 S CB 0.893 63.912 63.200 -0.302 0.000 0.901 294 S HN 0.612 nan 8.310 nan 0.000 0.491 295 T N -1.047 113.393 114.554 -0.191 0.000 3.243 295 T HA 0.114 4.465 4.350 0.002 0.000 0.264 295 T C 0.092 174.569 174.700 -0.371 0.000 1.000 295 T CA -0.839 61.053 62.100 -0.347 0.000 0.901 295 T CB -0.501 68.171 68.868 -0.327 0.000 1.083 295 T HN 0.694 nan 8.240 nan 0.000 0.559 296 D N 1.283 121.513 120.400 -0.283 0.000 2.339 296 D HA 0.077 4.718 4.640 0.002 0.000 0.245 296 D C 1.281 177.389 176.300 -0.320 0.000 1.115 296 D CA -0.171 53.677 54.000 -0.253 0.000 0.917 296 D CB 1.645 42.339 40.800 -0.176 0.000 1.192 296 D HN 0.244 nan 8.370 nan 0.000 0.428 297 S N 1.536 117.058 115.700 -0.296 0.000 2.400 297 S HA -0.205 4.267 4.470 0.002 0.000 0.232 297 S C 1.735 176.186 174.600 -0.249 0.000 1.025 297 S CA 1.380 59.399 58.200 -0.303 0.000 0.993 297 S CB -0.763 62.281 63.200 -0.259 0.000 0.808 297 S HN 0.621 nan 8.310 nan 0.000 0.478 298 T N 2.195 116.646 114.554 -0.172 0.000 2.777 298 T HA -0.065 4.286 4.350 0.002 0.000 0.266 298 T C 1.998 176.535 174.700 -0.272 0.000 1.040 298 T CA 1.908 63.934 62.100 -0.124 0.000 1.141 298 T CB -0.915 67.945 68.868 -0.012 0.000 0.868 298 T HN 0.584 nan 8.240 nan 0.000 0.444 299 T N 2.629 116.960 114.554 -0.371 0.000 2.708 299 T HA -0.042 4.309 4.350 0.002 0.000 0.266 299 T C 1.955 176.287 174.700 -0.613 0.000 1.037 299 T CA 0.776 62.442 62.100 -0.724 0.000 1.146 299 T CB -0.292 68.225 68.868 -0.585 0.000 0.865 299 T HN 0.180 nan 8.240 nan 0.000 0.435 300 I N 1.331 121.609 120.570 -0.487 0.000 2.127 300 I HA -0.120 4.051 4.170 0.002 0.000 0.241 300 I C 2.412 178.298 176.117 -0.386 0.000 1.075 300 I CA 1.373 62.335 61.300 -0.562 0.000 1.334 300 I CB -1.505 36.028 38.000 -0.778 0.000 1.040 300 I HN 0.267 nan 8.210 nan 0.000 0.405 301 L N 0.418 121.441 121.223 -0.333 0.000 2.046 301 L HA -0.146 4.195 4.340 0.002 0.000 0.208 301 L C 2.681 179.470 176.870 -0.135 0.000 1.077 301 L CA 1.543 56.243 54.840 -0.233 0.000 0.747 301 L CB -1.103 40.812 42.059 -0.240 0.000 0.896 301 L HN 0.320 nan 8.230 nan 0.000 0.432 302 G N 0.246 108.954 108.800 -0.153 0.000 2.421 302 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 302 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 302 G C 1.578 176.543 174.900 0.108 0.000 1.171 302 G CA 0.668 45.820 45.100 0.087 0.000 0.775 302 G HN 0.274 nan 8.290 nan 0.000 0.543 303 I N 1.249 121.783 120.570 -0.061 0.000 2.226 303 I HA -0.081 4.090 4.170 0.002 0.000 0.245 303 I C 3.077 179.271 176.117 0.128 0.000 1.100 303 I CA 0.968 62.303 61.300 0.058 0.000 1.374 303 I CB -0.470 37.569 38.000 0.066 0.000 1.057 303 I HN 0.258 nan 8.210 nan 0.000 0.413 304 G N 0.235 109.130 108.800 0.158 0.000 2.422 304 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 304 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 304 G C 1.649 176.610 174.900 0.103 0.000 1.146 304 G CA 1.360 46.551 45.100 0.151 0.000 0.769 304 G HN 0.273 nan 8.290 nan 0.000 0.547 305 T N 0.842 115.459 114.554 0.104 0.000 2.684 305 T HA -0.129 4.222 4.350 0.002 0.000 0.267 305 T C 2.558 177.360 174.700 0.170 0.000 1.036 305 T CA 1.325 63.502 62.100 0.129 0.000 1.148 305 T CB -0.308 68.670 68.868 0.184 0.000 0.863 305 T HN 0.065 nan 8.240 nan 0.000 0.436 306 V N 1.647 121.681 119.914 0.201 0.000 2.295 306 V HA -0.128 3.993 4.120 0.002 0.000 0.246 306 V C 2.473 178.634 176.094 0.111 0.000 1.049 306 V CA 1.534 63.922 62.300 0.146 0.000 1.024 306 V CB -0.721 31.128 31.823 0.043 0.000 0.648 306 V HN 0.458 nan 8.190 nan 0.000 0.447 307 L N 0.047 121.332 121.223 0.103 0.000 2.349 307 L HA -0.195 4.146 4.340 0.002 0.000 0.220 307 L C 2.057 178.970 176.870 0.071 0.000 1.130 307 L CA 1.791 56.697 54.840 0.110 0.000 0.791 307 L CB -0.461 41.649 42.059 0.085 0.000 0.918 307 L HN 0.443 nan 8.230 nan 0.000 0.444 308 D N -1.334 119.095 120.400 0.049 0.000 2.388 308 D HA -0.073 4.569 4.640 0.002 0.000 0.208 308 D C 2.009 178.291 176.300 -0.030 0.000 1.035 308 D CA 0.529 54.535 54.000 0.009 0.000 0.875 308 D CB 0.412 41.228 40.800 0.026 0.000 0.984 308 D HN 0.252 nan 8.370 nan 0.000 0.508 309 Q N -0.487 119.309 119.800 -0.006 0.000 2.353 309 Q HA 0.338 4.679 4.340 0.002 0.000 0.240 309 Q C 2.002 177.970 176.000 -0.054 0.000 0.868 309 Q CA 0.390 56.181 55.803 -0.021 0.000 0.944 309 Q CB 0.535 29.293 28.738 0.032 0.000 1.104 309 Q HN 0.181 nan 8.270 nan 0.000 0.531 310 A N 2.348 125.142 122.820 -0.044 0.000 1.859 310 A HA -0.347 3.974 4.320 0.002 0.000 0.218 310 A C 1.987 179.435 177.584 -0.227 0.000 1.209 310 A CA 2.166 54.180 52.037 -0.039 0.000 0.639 310 A CB -0.706 18.376 19.000 0.137 0.000 0.835 310 A HN 0.450 nan 8.150 nan 0.000 0.450 311 E N -1.277 118.493 120.200 -0.717 0.000 2.058 311 E HA -0.183 4.169 4.350 0.002 0.000 0.194 311 E C 2.003 178.422 176.600 -0.302 0.000 0.997 311 E CA 1.864 57.800 56.400 -0.775 0.000 0.801 311 E CB -0.266 28.741 29.700 -1.155 0.000 0.746 311 E HN 0.570 nan 8.360 nan 0.000 0.450 312 T N 0.122 114.538 114.554 -0.230 0.000 2.833 312 T HA -0.070 4.282 4.350 0.002 0.000 0.269 312 T C 1.641 176.300 174.700 -0.069 0.000 1.054 312 T CA 1.037 63.066 62.100 -0.118 0.000 1.135 312 T CB -0.175 68.639 68.868 -0.090 0.000 0.869 312 T HN 0.327 nan 8.240 nan 0.000 0.466 313 A N 0.291 123.079 122.820 -0.054 0.000 2.206 313 A HA 0.474 4.796 4.320 0.002 0.000 0.211 313 A C 1.991 179.579 177.584 0.007 0.000 1.158 313 A CA 1.009 53.044 52.037 -0.004 0.000 0.761 313 A CB -0.681 18.344 19.000 0.042 0.000 0.801 313 A HN 0.714 nan 8.150 nan 0.000 0.473 314 G N -2.351 106.443 108.800 -0.010 0.000 2.176 314 G HA2 0.120 4.081 3.960 0.002 0.000 0.232 314 G HA3 0.120 4.081 3.960 0.002 0.000 0.232 314 G C 0.373 175.305 174.900 0.054 0.000 0.986 314 G CA 0.176 45.285 45.100 0.015 0.000 0.643 314 G HN 1.555 nan 8.290 nan 0.000 0.522 315 A N -0.096 122.771 122.820 0.080 0.000 2.401 315 A HA 0.734 5.055 4.320 0.002 0.000 0.259 315 A C 1.183 178.901 177.584 0.223 0.000 1.103 315 A CA 0.582 52.698 52.037 0.131 0.000 0.789 315 A CB 0.323 19.416 19.000 0.155 0.000 1.035 315 A HN 0.405 nan 8.150 nan 0.000 0.491 316 R N 0.124 120.691 120.500 0.111 0.000 2.290 316 R HA 0.248 4.589 4.340 0.002 0.000 0.197 316 R C -0.683 175.565 176.300 -0.088 0.000 0.913 316 R CA 0.256 56.407 56.100 0.084 0.000 1.040 316 R CB 0.183 30.480 30.300 -0.005 0.000 0.992 316 R HN 0.596 nan 8.270 nan 0.000 0.500 317 L N 0.032 121.159 121.223 -0.161 0.000 2.482 317 L HA 0.421 4.762 4.340 0.002 0.000 0.263 317 L C -1.594 175.107 176.870 -0.281 0.000 0.957 317 L CA -0.756 53.884 54.840 -0.332 0.000 0.836 317 L CB 2.433 44.260 42.059 -0.386 0.000 1.324 317 L HN -0.344 nan 8.230 nan 0.000 0.406 318 V N 5.133 124.841 119.914 -0.344 0.000 2.487 318 V HA 0.648 4.769 4.120 0.002 0.000 0.298 318 V C -0.746 175.193 176.094 -0.258 0.000 1.028 318 V CA -0.616 61.546 62.300 -0.229 0.000 0.860 318 V CB 2.097 33.845 31.823 -0.126 0.000 0.991 318 V HN 0.531 nan 8.190 nan 0.000 0.427 319 V N 6.322 126.108 119.914 -0.213 0.000 2.495 319 V HA 0.485 4.606 4.120 0.002 0.000 0.298 319 V C -0.250 175.753 176.094 -0.151 0.000 1.031 319 V CA -0.586 61.604 62.300 -0.184 0.000 0.871 319 V CB 1.839 33.593 31.823 -0.116 0.000 0.988 319 V HN 0.639 nan 8.190 nan 0.000 0.432 320 L N 4.825 125.935 121.223 -0.188 0.000 2.287 320 L HA 0.703 5.044 4.340 0.002 0.000 0.280 320 L C 0.435 177.322 176.870 0.029 0.000 1.055 320 L CA -0.218 54.556 54.840 -0.110 0.000 0.863 320 L CB 1.014 42.934 42.059 -0.231 0.000 1.245 320 L HN 0.751 nan 8.230 nan 0.000 0.432 321 A N 2.503 125.363 122.820 0.067 0.000 2.305 321 A HA 0.829 5.150 4.320 0.002 0.000 0.322 321 A C -0.117 177.584 177.584 0.195 0.000 1.187 321 A CA -0.362 51.756 52.037 0.134 0.000 0.825 321 A CB 1.625 20.676 19.000 0.085 0.000 1.164 321 A HN 0.526 nan 8.150 nan 0.000 0.498 322 T N -0.017 114.681 114.554 0.240 0.000 2.907 322 T HA 0.473 4.824 4.350 0.002 0.000 0.344 322 T C 0.299 175.071 174.700 0.121 0.000 1.675 322 T CA 0.378 62.621 62.100 0.239 0.000 1.076 322 T CB 0.978 70.026 68.868 0.299 0.000 1.483 322 T HN 1.511 nan 8.240 nan 0.000 0.487 323 A N 1.801 124.643 122.820 0.037 0.000 2.178 323 A HA 0.364 4.685 4.320 0.002 0.000 0.211 323 A C 1.105 178.628 177.584 -0.101 0.000 1.157 323 A CA 1.123 53.149 52.037 -0.018 0.000 0.780 323 A CB -0.176 18.814 19.000 -0.017 0.000 0.828 323 A HN 1.192 nan 8.150 nan 0.000 0.476 324 T N -0.813 113.650 114.554 -0.152 0.000 3.410 324 T HA 0.434 4.786 4.350 0.002 0.000 0.328 324 T C -2.930 171.690 174.700 -0.134 0.000 1.567 324 T CA -1.865 60.133 62.100 -0.170 0.000 1.626 324 T CB 1.067 69.800 68.868 -0.224 0.000 0.939 324 T HN 0.100 nan 8.240 nan 0.000 0.656 325 P HA 0.169 nan 4.420 nan 0.000 0.269 325 P C -1.891 175.346 177.300 -0.104 0.000 1.217 325 P CA -0.845 62.106 63.100 -0.249 0.000 0.783 325 P CB 0.391 31.720 31.700 -0.618 0.000 0.898 326 P HA -0.231 nan 4.420 nan 0.000 0.218 326 P C 1.347 178.638 177.300 -0.016 0.000 1.132 326 P CA 2.589 65.691 63.100 0.003 0.000 0.968 326 P CB -0.658 31.051 31.700 0.015 0.000 0.783 327 G N -1.454 107.326 108.800 -0.032 0.000 3.327 327 G HA2 0.140 4.101 3.960 0.002 0.000 0.240 327 G HA3 0.140 4.101 3.960 0.002 0.000 0.240 327 G C 0.044 174.918 174.900 -0.043 0.000 1.222 327 G CA 0.098 45.180 45.100 -0.031 0.000 0.871 327 G HN 0.420 nan 8.290 nan 0.000 0.525 328 S N -0.819 114.845 115.700 -0.060 0.000 2.584 328 S HA 0.562 5.033 4.470 0.002 0.000 0.273 328 S C -0.214 174.351 174.600 -0.059 0.000 1.311 328 S CA -0.730 57.428 58.200 -0.070 0.000 1.034 328 S CB 2.307 65.447 63.200 -0.102 0.000 0.939 328 S HN 0.249 nan 8.310 nan 0.000 0.513 329 V N 2.286 122.166 119.914 -0.057 0.000 2.715 329 V HA 0.488 4.609 4.120 0.002 0.000 0.310 329 V C 0.115 176.170 176.094 -0.064 0.000 1.054 329 V CA -0.554 61.713 62.300 -0.055 0.000 0.928 329 V CB 1.911 33.707 31.823 -0.044 0.000 1.007 329 V HN 1.121 nan 8.190 nan 0.000 0.437 330 T N 5.926 120.436 114.554 -0.074 0.000 2.871 330 T HA 0.308 4.659 4.350 0.002 0.000 0.296 330 T C -0.175 174.483 174.700 -0.069 0.000 0.998 330 T CA 0.589 62.638 62.100 -0.086 0.000 1.162 330 T CB 0.230 69.032 68.868 -0.111 0.000 0.947 330 T HN 1.027 nan 8.240 nan 0.000 0.536 331 V N 2.635 122.513 119.914 -0.060 0.000 2.815 331 V HA 0.716 4.837 4.120 0.002 0.000 0.314 331 V C -2.655 173.420 176.094 -0.031 0.000 1.064 331 V CA -2.986 59.288 62.300 -0.044 0.000 0.952 331 V CB 0.996 32.794 31.823 -0.042 0.000 1.020 331 V HN 0.511 nan 8.190 nan 0.000 0.439 332 P HA 0.136 nan 4.420 nan 0.000 0.264 332 P C -0.741 176.568 177.300 0.015 0.000 1.183 332 P CA 0.469 63.571 63.100 0.003 0.000 0.763 332 P CB -0.025 31.674 31.700 -0.000 0.000 0.807 333 H N 5.425 124.473 119.070 -0.036 0.000 2.476 333 H HA 0.157 4.714 4.556 0.002 0.000 0.328 333 H C -1.417 173.906 175.328 -0.008 0.000 1.073 333 H CA -2.103 53.927 56.048 -0.029 0.000 1.229 333 H CB 1.675 31.411 29.762 -0.044 0.000 1.432 333 H HN 0.310 nan 8.280 nan 0.000 0.477 334 P HA -0.140 nan 4.420 nan 0.000 0.217 334 P C 0.169 177.540 177.300 0.119 0.000 1.148 334 P CA 1.309 64.409 63.100 -0.001 0.000 0.828 334 P CB 0.501 32.148 31.700 -0.088 0.000 0.783 335 N N -0.810 118.069 118.700 0.299 0.000 2.280 335 N HA 0.175 4.917 4.740 0.002 0.000 0.192 335 N C 0.298 175.899 175.510 0.152 0.000 1.109 335 N CA -0.171 53.004 53.050 0.209 0.000 0.855 335 N CB 0.243 38.853 38.487 0.205 0.000 0.974 335 N HN 0.206 nan 8.380 nan 0.000 0.482 336 I N 1.101 121.775 120.570 0.173 0.000 2.382 336 I HA 0.137 4.308 4.170 0.002 0.000 0.285 336 I C -0.222 175.969 176.117 0.122 0.000 1.007 336 I CA -0.655 60.706 61.300 0.101 0.000 1.142 336 I CB 1.627 39.632 38.000 0.009 0.000 1.289 336 I HN 0.025 nan 8.210 nan 0.000 0.453 337 E N 6.885 127.160 120.200 0.125 0.000 2.259 337 E HA 0.201 4.552 4.350 0.002 0.000 0.281 337 E C -0.725 175.991 176.600 0.194 0.000 1.037 337 E CA -0.396 56.084 56.400 0.132 0.000 0.854 337 E CB 0.896 30.658 29.700 0.103 0.000 1.051 337 E HN 0.527 nan 8.360 nan 0.000 0.409 338 E N 3.391 123.731 120.200 0.234 0.000 2.081 338 E HA 0.264 4.615 4.350 0.002 0.000 0.276 338 E C -1.161 175.646 176.600 0.346 0.000 0.950 338 E CA -0.630 56.003 56.400 0.388 0.000 0.776 338 E CB 1.791 31.747 29.700 0.426 0.000 1.094 338 E HN 0.247 nan 8.360 nan 0.000 0.402 339 V N 2.572 122.611 119.914 0.208 0.000 2.409 339 V HA 0.440 4.562 4.120 0.002 0.000 0.291 339 V C 0.258 176.102 176.094 -0.416 0.000 1.020 339 V CA -0.982 61.309 62.300 -0.016 0.000 0.848 339 V CB 1.399 33.200 31.823 -0.037 0.000 0.990 339 V HN 0.763 nan 8.190 nan 0.000 0.430 340 A N 5.662 128.071 122.820 -0.685 0.000 2.462 340 A HA 0.631 4.952 4.320 0.002 0.000 0.243 340 A C -0.079 177.159 177.584 -0.577 0.000 1.076 340 A CA -0.156 51.138 52.037 -1.239 0.000 0.773 340 A CB 0.159 18.681 19.000 -0.796 0.000 1.010 340 A HN 0.829 nan 8.150 nan 0.000 0.493 341 L N 1.718 122.640 121.223 -0.502 0.000 2.456 341 L HA 0.442 4.784 4.340 0.002 0.000 0.257 341 L C 1.111 177.890 176.870 -0.152 0.000 1.162 341 L CA -0.066 54.631 54.840 -0.237 0.000 0.808 341 L CB 1.299 43.278 42.059 -0.133 0.000 1.136 341 L HN 0.999 nan 8.230 nan 0.000 0.466 342 S N -1.400 114.248 115.700 -0.086 0.000 2.921 342 S HA 0.294 4.765 4.470 0.002 0.000 0.315 342 S C 0.612 175.202 174.600 -0.018 0.000 1.087 342 S CA 0.063 58.234 58.200 -0.049 0.000 0.877 342 S CB 1.186 64.358 63.200 -0.047 0.000 1.340 342 S HN 0.590 nan 8.310 nan 0.000 0.622 343 S N -0.518 115.176 115.700 -0.010 0.000 2.528 343 S HA 0.172 4.643 4.470 0.002 0.000 0.219 343 S C 0.525 175.124 174.600 -0.002 0.000 0.985 343 S CA 0.002 58.203 58.200 0.002 0.000 0.914 343 S CB -0.750 62.452 63.200 0.002 0.000 0.776 343 S HN 0.672 nan 8.310 nan 0.000 0.526 344 T N 2.508 117.054 114.554 -0.012 0.000 2.832 344 T HA 0.614 4.966 4.350 0.002 0.000 0.296 344 T C 0.220 174.908 174.700 -0.020 0.000 0.968 344 T CA 0.506 62.597 62.100 -0.016 0.000 1.107 344 T CB 0.731 69.586 68.868 -0.022 0.000 0.916 344 T HN 0.793 nan 8.240 nan 0.000 0.517 345 G N 2.434 111.225 108.800 -0.016 0.000 2.318 345 G HA2 0.163 4.125 3.960 0.002 0.000 0.302 345 G HA3 0.163 4.125 3.960 0.002 0.000 0.302 345 G C 0.025 174.919 174.900 -0.010 0.000 1.633 345 G CA -0.700 44.388 45.100 -0.021 0.000 0.965 345 G HN 0.514 nan 8.290 nan 0.000 0.698 346 E N 0.209 120.401 120.200 -0.014 0.000 2.489 346 E HA 0.111 4.462 4.350 0.002 0.000 0.193 346 E C 0.607 177.208 176.600 0.001 0.000 1.057 346 E CA 0.296 56.692 56.400 -0.007 0.000 0.866 346 E CB 0.508 30.202 29.700 -0.011 0.000 0.916 346 E HN 0.521 nan 8.360 nan 0.000 0.500 347 I N 2.523 123.095 120.570 0.004 0.000 2.420 347 I HA 0.270 4.441 4.170 0.002 0.000 0.282 347 I C -2.544 173.617 176.117 0.072 0.000 1.019 347 I CA -2.627 58.688 61.300 0.025 0.000 1.130 347 I CB 1.809 39.807 38.000 -0.003 0.000 1.262 347 I HN -0.309 nan 8.210 nan 0.000 0.454 348 P HA 0.047 nan 4.420 nan 0.000 0.265 348 P C -0.951 176.488 177.300 0.231 0.000 1.193 348 P CA 0.265 63.430 63.100 0.107 0.000 0.765 348 P CB 0.250 31.980 31.700 0.051 0.000 0.823 349 F N 4.819 124.795 119.950 0.043 0.000 3.051 349 F HA 0.267 4.795 4.527 0.002 0.000 0.363 349 F C -0.818 175.118 175.800 0.227 0.000 1.257 349 F CA -0.623 57.461 58.000 0.140 0.000 1.126 349 F CB 0.349 39.430 39.000 0.136 0.000 1.476 349 F HN 0.260 nan 8.300 nan 0.000 0.576 350 Y N 4.140 124.212 120.300 -0.379 0.000 3.054 350 Y HA -0.119 4.432 4.550 0.002 0.000 0.210 350 Y C 1.444 177.251 175.900 -0.155 0.000 1.212 350 Y CA 1.425 59.324 58.100 -0.336 0.000 1.118 350 Y CB -1.245 36.890 38.460 -0.540 0.000 1.292 350 Y HN 1.120 nan 8.280 nan 0.000 0.533 351 G N -1.865 106.928 108.800 -0.012 0.000 2.241 351 G HA2 -0.333 3.628 3.960 0.002 0.000 0.244 351 G HA3 -0.333 3.628 3.960 0.002 0.000 0.244 351 G C 0.565 175.490 174.900 0.041 0.000 0.998 351 G CA 0.581 45.688 45.100 0.011 0.000 0.621 351 G HN 0.486 nan 8.290 nan 0.000 0.519 352 K N -0.016 120.435 120.400 0.085 0.000 2.270 352 K HA 0.952 5.273 4.320 0.002 0.000 0.248 352 K C 0.160 176.838 176.600 0.130 0.000 1.076 352 K CA 0.297 56.641 56.287 0.095 0.000 0.957 352 K CB 1.428 33.995 32.500 0.111 0.000 1.400 352 K HN 0.994 nan 8.250 nan 0.000 0.573 353 A N 0.092 122.978 122.820 0.109 0.000 2.556 353 A HA 0.716 5.037 4.320 0.002 0.000 0.294 353 A C -1.473 176.131 177.584 0.033 0.000 1.091 353 A CA -0.645 51.447 52.037 0.091 0.000 0.704 353 A CB 0.842 19.865 19.000 0.039 0.000 1.300 353 A HN 0.487 nan 8.150 nan 0.000 0.406 354 I N 1.561 122.122 120.570 -0.014 0.000 2.389 354 I HA 0.356 4.527 4.170 0.002 0.000 0.288 354 I C -2.556 173.506 176.117 -0.091 0.000 0.999 354 I CA -2.172 59.063 61.300 -0.108 0.000 1.129 354 I CB 2.429 40.298 38.000 -0.219 0.000 1.288 354 I HN 0.312 nan 8.210 nan 0.000 0.444 355 P HA 0.268 nan 4.420 nan 0.000 0.276 355 P C 0.881 178.124 177.300 -0.095 0.000 1.235 355 P CA -0.162 62.891 63.100 -0.079 0.000 0.772 355 P CB 0.948 32.603 31.700 -0.074 0.000 0.871 356 I N 2.757 123.283 120.570 -0.072 0.000 2.264 356 I HA -0.251 3.920 4.170 0.002 0.000 0.248 356 I C 2.179 178.248 176.117 -0.080 0.000 1.111 356 I CA 1.466 62.722 61.300 -0.073 0.000 1.382 356 I CB -0.365 37.608 38.000 -0.045 0.000 1.060 356 I HN 0.508 nan 8.210 nan 0.000 0.418 357 E N 0.054 120.214 120.200 -0.065 0.000 2.409 357 E HA -0.206 4.145 4.350 0.002 0.000 0.198 357 E C 1.786 178.336 176.600 -0.083 0.000 1.024 357 E CA 1.260 57.626 56.400 -0.056 0.000 0.861 357 E CB -0.717 28.960 29.700 -0.038 0.000 0.788 357 E HN 0.286 nan 8.360 nan 0.000 0.521 358 T N 0.996 115.474 114.554 -0.127 0.000 3.055 358 T HA 0.096 4.447 4.350 0.002 0.000 0.265 358 T C 1.735 176.215 174.700 -0.367 0.000 1.111 358 T CA 1.021 63.011 62.100 -0.183 0.000 1.118 358 T CB -0.146 68.614 68.868 -0.180 0.000 0.909 358 T HN 0.493 nan 8.240 nan 0.000 0.501 359 I N -2.848 117.509 120.570 -0.354 0.000 4.338 359 I HA 0.477 4.648 4.170 0.002 0.000 0.329 359 I C 0.398 176.432 176.117 -0.140 0.000 1.378 359 I CA -0.578 60.395 61.300 -0.545 0.000 1.170 359 I CB 0.148 37.907 38.000 -0.401 0.000 1.206 359 I HN -0.167 nan 8.210 nan 0.000 0.432 360 K N 3.417 123.777 120.400 -0.067 0.000 2.363 360 K HA 0.443 4.764 4.320 0.002 0.000 0.289 360 K C 0.346 176.983 176.600 0.062 0.000 1.063 360 K CA 0.891 57.181 56.287 0.006 0.000 0.967 360 K CB -0.018 32.476 32.500 -0.011 0.000 0.987 360 K HN 0.525 nan 8.250 nan 0.000 0.473 361 G N 2.439 111.293 108.800 0.092 0.000 2.862 361 G HA2 0.221 4.183 3.960 0.002 0.000 0.686 361 G HA3 0.221 4.183 3.960 0.002 0.000 0.686 361 G C 0.146 175.142 174.900 0.160 0.000 1.134 361 G CA -0.481 44.674 45.100 0.092 0.000 0.791 361 G HN 1.268 nan 8.290 nan 0.000 0.592 362 G N 0.813 109.651 108.800 0.064 0.000 2.685 362 G HA2 0.281 4.242 3.960 0.002 0.000 0.387 362 G HA3 0.281 4.242 3.960 0.002 0.000 0.387 362 G C -0.336 174.456 174.900 -0.179 0.000 1.324 362 G CA 0.180 45.253 45.100 -0.045 0.000 0.878 362 G HN 1.388 nan 8.290 nan 0.000 0.527 363 R N 0.407 120.662 120.500 -0.408 0.000 2.494 363 R HA 0.668 5.010 4.340 0.002 0.000 0.305 363 R C -0.707 175.292 176.300 -0.502 0.000 0.959 363 R CA -0.855 55.087 56.100 -0.264 0.000 0.864 363 R CB 1.556 31.778 30.300 -0.129 0.000 1.159 363 R HN 0.647 nan 8.270 nan 0.000 0.446 364 H N 2.133 121.350 119.070 0.245 0.000 2.930 364 H HA 0.313 4.870 4.556 0.002 0.000 0.371 364 H C -1.347 173.839 175.328 -0.237 0.000 1.169 364 H CA -0.915 55.168 56.048 0.058 0.000 1.157 364 H CB 2.445 32.190 29.762 -0.029 0.000 1.789 364 H HN 0.210 nan 8.280 nan 0.000 0.547 365 L N 3.229 124.165 121.223 -0.479 0.000 2.333 365 L HA 0.499 4.840 4.340 0.002 0.000 0.280 365 L C -1.059 175.527 176.870 -0.473 0.000 1.004 365 L CA -0.383 53.966 54.840 -0.818 0.000 0.820 365 L CB 0.814 41.977 42.059 -1.494 0.000 1.247 365 L HN 0.508 nan 8.230 nan 0.000 0.416 366 I N 5.465 125.789 120.570 -0.410 0.000 2.389 366 I HA 0.314 4.485 4.170 0.002 0.000 0.288 366 I C -0.910 175.076 176.117 -0.219 0.000 0.999 366 I CA -0.390 60.762 61.300 -0.247 0.000 1.129 366 I CB 1.226 39.120 38.000 -0.177 0.000 1.288 366 I HN 0.465 nan 8.210 nan 0.000 0.444 367 F N 4.851 124.845 119.950 0.075 0.000 2.404 367 F HA 0.385 4.914 4.527 0.002 0.000 0.345 367 F C 0.330 176.237 175.800 0.178 0.000 1.110 367 F CA -0.192 57.875 58.000 0.111 0.000 1.130 367 F CB 1.128 40.179 39.000 0.084 0.000 1.129 367 F HN 0.371 nan 8.300 nan 0.000 0.500 368 C N 3.406 122.923 119.300 0.361 0.000 2.563 368 C HA 0.227 4.688 4.460 0.002 0.000 0.314 368 C C 1.508 176.671 174.990 0.288 0.000 1.199 368 C CA -0.693 58.533 59.018 0.348 0.000 1.564 368 C CB 1.253 29.215 27.740 0.371 0.000 2.173 368 C HN 0.956 nan 8.230 nan 0.000 0.485 369 H N 0.930 120.104 119.070 0.175 0.000 2.491 369 H HA -0.009 4.548 4.556 0.002 0.000 0.290 369 H C 0.553 175.932 175.328 0.085 0.000 1.050 369 H CA 1.536 57.654 56.048 0.117 0.000 1.309 369 H CB 0.051 29.885 29.762 0.120 0.000 1.392 369 H HN 0.620 nan 8.280 nan 0.000 0.554 370 S N -0.789 114.596 115.700 -0.525 0.000 2.599 370 S HA 0.378 4.849 4.470 0.002 0.000 0.287 370 S C 0.625 175.047 174.600 -0.296 0.000 1.105 370 S CA -1.018 56.893 58.200 -0.482 0.000 0.899 370 S CB 3.116 65.893 63.200 -0.706 0.000 1.100 370 S HN 0.154 nan 8.310 nan 0.000 0.482 371 K N 0.936 121.098 120.400 -0.398 0.000 2.057 371 K HA -0.103 4.218 4.320 0.002 0.000 0.207 371 K C 2.059 178.440 176.600 -0.365 0.000 1.049 371 K CA 1.446 57.333 56.287 -0.667 0.000 0.931 371 K CB -0.270 31.555 32.500 -1.126 0.000 0.714 371 K HN 0.718 nan 8.250 nan 0.000 0.440 372 K N 1.761 122.005 120.400 -0.261 0.000 2.063 372 K HA -0.250 4.071 4.320 0.002 0.000 0.208 372 K C 2.131 178.699 176.600 -0.054 0.000 1.048 372 K CA 1.784 57.995 56.287 -0.128 0.000 0.928 372 K CB -0.013 32.420 32.500 -0.111 0.000 0.713 372 K HN -0.155 nan 8.250 nan 0.000 0.442 373 K N 0.702 121.068 120.400 -0.058 0.000 2.097 373 K HA -0.085 4.236 4.320 0.002 0.000 0.206 373 K C 1.884 178.542 176.600 0.096 0.000 1.049 373 K CA 1.665 57.973 56.287 0.034 0.000 0.933 373 K CB -0.462 32.096 32.500 0.097 0.000 0.717 373 K HN 0.284 nan 8.250 nan 0.000 0.442 374 C N 1.175 120.532 119.300 0.095 0.000 2.432 374 C HA -0.100 4.361 4.460 0.002 0.000 0.277 374 C C 2.077 177.158 174.990 0.153 0.000 1.249 374 C CA 1.063 60.178 59.018 0.161 0.000 1.725 374 C CB -0.841 27.047 27.740 0.248 0.000 2.028 374 C HN 0.577 nan 8.230 nan 0.000 0.477 375 D N 0.462 120.952 120.400 0.150 0.000 2.117 375 D HA -0.111 4.530 4.640 0.002 0.000 0.197 375 D C 2.098 178.445 176.300 0.078 0.000 0.987 375 D CA 1.206 55.281 54.000 0.124 0.000 0.829 375 D CB -0.508 40.361 40.800 0.115 0.000 0.961 375 D HN 0.618 nan 8.370 nan 0.000 0.460 376 E N 0.358 120.596 120.200 0.063 0.000 2.077 376 E HA -0.100 4.251 4.350 0.002 0.000 0.193 376 E C 2.311 178.949 176.600 0.063 0.000 0.989 376 E CA 0.274 56.705 56.400 0.050 0.000 0.800 376 E CB -0.046 29.675 29.700 0.035 0.000 0.746 376 E HN 0.203 nan 8.360 nan 0.000 0.452 377 L N 0.498 121.775 121.223 0.091 0.000 2.027 377 L HA -0.165 4.176 4.340 0.002 0.000 0.206 377 L C 2.477 179.389 176.870 0.069 0.000 1.074 377 L CA 1.104 56.005 54.840 0.102 0.000 0.745 377 L CB -0.332 41.826 42.059 0.164 0.000 0.898 377 L HN 0.149 nan 8.230 nan 0.000 0.433 378 A N -0.173 122.688 122.820 0.069 0.000 1.883 378 A HA -0.263 4.058 4.320 0.002 0.000 0.217 378 A C 2.423 180.030 177.584 0.038 0.000 1.186 378 A CA 1.962 54.029 52.037 0.049 0.000 0.624 378 A CB -0.860 18.171 19.000 0.052 0.000 0.822 378 A HN 0.547 nan 8.150 nan 0.000 0.444 379 A N -0.186 122.658 122.820 0.041 0.000 1.877 379 A HA -0.176 4.145 4.320 0.002 0.000 0.216 379 A C 2.077 179.677 177.584 0.026 0.000 1.186 379 A CA 2.473 54.529 52.037 0.031 0.000 0.620 379 A CB -0.473 18.546 19.000 0.031 0.000 0.822 379 A HN 0.490 nan 8.150 nan 0.000 0.443 380 K N 0.167 120.585 120.400 0.031 0.000 2.032 380 K HA -0.082 4.239 4.320 0.002 0.000 0.209 380 K C 1.745 178.356 176.600 0.019 0.000 1.048 380 K CA 1.775 58.078 56.287 0.026 0.000 0.927 380 K CB -0.639 31.882 32.500 0.035 0.000 0.712 380 K HN 0.473 nan 8.250 nan 0.000 0.441 381 L N 0.043 121.277 121.223 0.019 0.000 2.056 381 L HA -0.144 4.198 4.340 0.002 0.000 0.207 381 L C 2.345 179.221 176.870 0.010 0.000 1.078 381 L CA 1.456 56.301 54.840 0.008 0.000 0.749 381 L CB -0.530 41.532 42.059 0.005 0.000 0.901 381 L HN 0.152 nan 8.230 nan 0.000 0.433 382 S N 0.241 115.950 115.700 0.015 0.000 2.383 382 S HA -0.141 4.330 4.470 0.002 0.000 0.229 382 S C 1.991 176.597 174.600 0.011 0.000 1.030 382 S CA 1.263 59.472 58.200 0.014 0.000 1.002 382 S CB -0.609 62.601 63.200 0.016 0.000 0.829 382 S HN 0.619 nan 8.310 nan 0.000 0.467 383 G N 0.711 109.518 108.800 0.012 0.000 2.509 383 G HA2 -0.059 3.902 3.960 0.002 0.000 0.218 383 G HA3 -0.059 3.902 3.960 0.002 0.000 0.218 383 G C 0.930 175.834 174.900 0.007 0.000 1.124 383 G CA 0.401 45.506 45.100 0.009 0.000 0.776 383 G HN 0.389 nan 8.290 nan 0.000 0.547 384 L N 0.401 121.627 121.223 0.005 0.000 2.611 384 L HA 0.361 4.702 4.340 0.002 0.000 0.229 384 L C 1.911 178.783 176.870 0.002 0.000 1.137 384 L CA 0.529 55.370 54.840 0.002 0.000 0.901 384 L CB -0.043 42.014 42.059 -0.002 0.000 1.098 384 L HN 0.329 nan 8.230 nan 0.000 0.456 385 G N -0.647 108.156 108.800 0.005 0.000 2.132 385 G HA2 -0.247 3.714 3.960 0.002 0.000 0.234 385 G HA3 -0.247 3.714 3.960 0.002 0.000 0.234 385 G C 0.176 175.080 174.900 0.008 0.000 0.989 385 G CA 0.074 45.178 45.100 0.006 0.000 0.676 385 G HN 0.258 nan 8.290 nan 0.000 0.522 386 L N -0.029 121.199 121.223 0.009 0.000 2.334 386 L HA 0.501 4.842 4.340 0.002 0.000 0.275 386 L C 0.505 177.386 176.870 0.018 0.000 1.036 386 L CA -1.212 53.636 54.840 0.014 0.000 0.807 386 L CB 1.350 43.415 42.059 0.010 0.000 1.231 386 L HN 0.102 nan 8.230 nan 0.000 0.438 387 N N 2.129 120.844 118.700 0.025 0.000 2.448 387 N HA 0.413 5.154 4.740 0.002 0.000 0.250 387 N C -0.990 174.539 175.510 0.032 0.000 1.136 387 N CA -0.058 53.007 53.050 0.026 0.000 0.953 387 N CB 0.607 39.109 38.487 0.025 0.000 1.251 387 N HN 0.660 nan 8.380 nan 0.000 0.502 388 A N 2.398 125.234 122.820 0.027 0.000 2.365 388 A HA 0.721 5.042 4.320 0.002 0.000 0.318 388 A C -0.720 176.879 177.584 0.025 0.000 1.091 388 A CA -0.657 51.397 52.037 0.028 0.000 0.763 388 A CB 1.201 20.214 19.000 0.022 0.000 1.248 388 A HN 0.549 nan 8.150 nan 0.000 0.442 389 V N -1.062 118.868 119.914 0.027 0.000 2.925 389 V HA 0.948 5.069 4.120 0.002 0.000 0.311 389 V C -0.039 176.068 176.094 0.022 0.000 1.104 389 V CA -0.396 61.917 62.300 0.021 0.000 0.954 389 V CB 1.172 33.008 31.823 0.021 0.000 1.022 389 V HN 1.846 nan 8.190 nan 0.000 0.427 390 A N 3.372 126.194 122.820 0.003 0.000 2.295 390 A HA 0.909 5.230 4.320 0.002 0.000 0.318 390 A C -1.178 176.349 177.584 -0.095 0.000 1.134 390 A CA -0.659 51.376 52.037 -0.004 0.000 0.827 390 A CB 1.189 20.212 19.000 0.039 0.000 1.136 390 A HN 1.768 nan 8.150 nan 0.000 0.493 391 Y N 1.301 121.467 120.300 -0.224 0.000 2.441 391 Y HA 0.580 5.131 4.550 0.002 0.000 0.334 391 Y C -1.303 174.479 175.900 -0.196 0.000 1.061 391 Y CA -0.745 57.155 58.100 -0.334 0.000 1.032 391 Y CB 1.518 39.846 38.460 -0.220 0.000 1.266 391 Y HN 0.898 nan 8.280 nan 0.000 0.441 392 Y N 2.101 121.792 120.300 -1.015 0.000 2.779 392 Y HA 0.498 5.049 4.550 0.002 0.000 0.340 392 Y C -0.973 174.494 175.900 -0.722 0.000 1.252 392 Y CA -1.760 55.944 58.100 -0.660 0.000 1.072 392 Y CB 0.659 38.952 38.460 -0.279 0.000 1.343 392 Y HN 0.575 nan 8.280 nan 0.000 0.450 393 R N 1.077 121.500 120.500 -0.129 0.000 2.504 393 R HA 0.285 4.626 4.340 0.002 0.000 0.291 393 R C 0.912 177.186 176.300 -0.044 0.000 0.974 393 R CA 2.226 58.261 56.100 -0.108 0.000 1.077 393 R CB -0.317 29.953 30.300 -0.050 0.000 0.926 393 R HN 1.350 nan 8.270 nan 0.000 0.407 394 G N 3.067 111.808 108.800 -0.098 0.000 2.307 394 G HA2 -0.222 3.739 3.960 0.002 0.000 0.210 394 G HA3 -0.222 3.739 3.960 0.002 0.000 0.210 394 G C 0.072 174.913 174.900 -0.098 0.000 1.005 394 G CA -0.299 44.772 45.100 -0.048 0.000 0.634 394 G HN 0.472 nan 8.290 nan 0.000 0.496 395 L N 1.158 122.231 121.223 -0.250 0.000 2.399 395 L HA 0.575 4.917 4.340 0.002 0.000 0.265 395 L C 0.326 177.165 176.870 -0.052 0.000 1.089 395 L CA -0.784 53.919 54.840 -0.229 0.000 0.802 395 L CB 1.063 42.846 42.059 -0.460 0.000 1.180 395 L HN 0.218 nan 8.230 nan 0.000 0.454 396 D N -0.247 120.160 120.400 0.013 0.000 2.389 396 D HA 0.089 4.730 4.640 0.002 0.000 0.247 396 D C 0.885 177.268 176.300 0.138 0.000 1.128 396 D CA -0.265 53.775 54.000 0.066 0.000 0.884 396 D CB 1.541 42.356 40.800 0.026 0.000 1.194 396 D HN 0.229 nan 8.370 nan 0.000 0.441 397 V N 2.720 122.695 119.914 0.103 0.000 2.688 397 V HA -0.207 3.914 4.120 0.002 0.000 0.256 397 V C 2.068 178.107 176.094 -0.092 0.000 1.084 397 V CA 1.625 63.885 62.300 -0.067 0.000 1.103 397 V CB -0.405 31.352 31.823 -0.109 0.000 0.688 397 V HN 0.592 nan 8.190 nan 0.000 0.480 398 S N 0.476 116.162 115.700 -0.025 0.000 2.507 398 S HA -0.128 4.343 4.470 0.002 0.000 0.235 398 S C 2.022 176.611 174.600 -0.019 0.000 0.988 398 S CA 1.341 59.528 58.200 -0.021 0.000 0.944 398 S CB -0.195 63.002 63.200 -0.006 0.000 0.762 398 S HN 0.691 nan 8.310 nan 0.000 0.526 399 V N -0.323 119.586 119.914 -0.007 0.000 2.913 399 V HA 0.125 4.247 4.120 0.002 0.000 0.260 399 V C 0.686 176.773 176.094 -0.012 0.000 1.098 399 V CA 0.932 63.233 62.300 0.001 0.000 1.121 399 V CB -0.832 31.007 31.823 0.026 0.000 0.714 399 V HN 0.389 nan 8.190 nan 0.000 0.487 400 I N 4.050 124.591 120.570 -0.049 0.000 2.301 400 I HA 0.336 4.507 4.170 0.002 0.000 0.292 400 I C -1.948 174.159 176.117 -0.016 0.000 1.046 400 I CA -1.921 59.359 61.300 -0.034 0.000 1.282 400 I CB 1.237 39.190 38.000 -0.079 0.000 1.409 400 I HN 0.181 nan 8.210 nan 0.000 0.484 401 P HA 0.072 nan 4.420 nan 0.000 0.268 401 P C 0.469 177.744 177.300 -0.043 0.000 1.205 401 P CA -0.089 62.999 63.100 -0.020 0.000 0.771 401 P CB 1.082 32.774 31.700 -0.014 0.000 0.858 402 T N 0.418 114.941 114.554 -0.051 0.000 2.867 402 T HA -0.021 4.330 4.350 0.002 0.000 0.268 402 T C 1.110 175.749 174.700 -0.103 0.000 1.057 402 T CA 1.428 63.480 62.100 -0.079 0.000 1.136 402 T CB -0.143 68.688 68.868 -0.061 0.000 0.874 402 T HN 0.743 nan 8.240 nan 0.000 0.466 403 S N -1.006 114.648 115.700 -0.076 0.000 2.732 403 S HA 0.701 5.173 4.470 0.002 0.000 0.293 403 S C -0.016 174.550 174.600 -0.057 0.000 1.159 403 S CA -0.311 57.843 58.200 -0.077 0.000 0.847 403 S CB 1.694 64.858 63.200 -0.061 0.000 1.169 403 S HN 0.859 nan 8.310 nan 0.000 0.501 404 G N 0.563 109.331 108.800 -0.053 0.000 2.755 404 G HA2 0.017 3.978 3.960 0.002 0.000 0.686 404 G HA3 0.017 3.978 3.960 0.002 0.000 0.686 404 G C -1.215 173.666 174.900 -0.031 0.000 1.427 404 G CA -0.439 44.640 45.100 -0.035 0.000 0.873 404 G HN 0.934 nan 8.290 nan 0.000 0.580 405 D N -0.741 119.650 120.400 -0.015 0.000 2.525 405 D HA 0.414 5.055 4.640 0.002 0.000 0.235 405 D C 0.597 176.910 176.300 0.020 0.000 1.137 405 D CA 1.312 55.313 54.000 0.003 0.000 0.868 405 D CB 1.549 42.361 40.800 0.020 0.000 1.180 405 D HN 1.158 nan 8.370 nan 0.000 0.465 406 V N 2.881 122.821 119.914 0.044 0.000 3.177 406 V HA 0.385 4.506 4.120 0.002 0.000 0.287 406 V C -1.618 174.549 176.094 0.121 0.000 1.465 406 V CA -0.721 61.621 62.300 0.071 0.000 1.020 406 V CB 1.923 33.785 31.823 0.064 0.000 1.152 406 V HN 0.425 nan 8.190 nan 0.000 0.448 407 I N 5.459 126.091 120.570 0.104 0.000 2.411 407 I HA 0.487 4.658 4.170 0.002 0.000 0.284 407 I C -0.512 175.633 176.117 0.048 0.000 1.012 407 I CA -0.810 60.547 61.300 0.094 0.000 1.119 407 I CB 1.865 39.901 38.000 0.060 0.000 1.261 407 I HN 0.334 nan 8.210 nan 0.000 0.448 408 V N 7.214 127.141 119.914 0.022 0.000 2.465 408 V HA 0.334 4.456 4.120 0.002 0.000 0.279 408 V C 0.066 176.093 176.094 -0.112 0.000 1.045 408 V CA -0.576 61.713 62.300 -0.019 0.000 0.938 408 V CB 1.859 33.693 31.823 0.019 0.000 0.986 408 V HN 0.373 nan 8.190 nan 0.000 0.467 409 V N 4.759 124.645 119.914 -0.046 0.000 2.350 409 V HA 0.845 4.966 4.120 0.002 0.000 0.285 409 V C 0.272 176.372 176.094 0.011 0.000 1.014 409 V CA -0.181 62.100 62.300 -0.032 0.000 0.831 409 V CB 1.069 32.920 31.823 0.046 0.000 1.000 409 V HN 1.032 nan 8.190 nan 0.000 0.433 410 A N 3.671 126.455 122.820 -0.061 0.000 2.532 410 A HA 0.967 5.288 4.320 0.002 0.000 0.290 410 A C 0.120 177.796 177.584 0.153 0.000 1.143 410 A CA -0.203 51.865 52.037 0.051 0.000 0.728 410 A CB 1.922 20.939 19.000 0.028 0.000 1.317 410 A HN 0.773 nan 8.150 nan 0.000 0.414 411 T N -2.028 112.664 114.554 0.231 0.000 2.867 411 T HA 0.329 4.680 4.350 0.002 0.000 0.286 411 T C 0.096 175.018 174.700 0.369 0.000 1.022 411 T CA 0.030 62.281 62.100 0.251 0.000 0.933 411 T CB 0.233 69.178 68.868 0.128 0.000 1.280 411 T HN 0.387 nan 8.240 nan 0.000 0.566 412 D N 0.194 120.749 120.400 0.258 0.000 2.407 412 D HA 0.075 4.716 4.640 0.002 0.000 0.234 412 D C 1.913 178.343 176.300 0.216 0.000 1.029 412 D CA 0.551 54.680 54.000 0.215 0.000 0.937 412 D CB -0.509 40.337 40.800 0.077 0.000 0.882 412 D HN 0.676 nan 8.370 nan 0.000 0.531 413 A N -0.213 122.739 122.820 0.221 0.000 2.121 413 A HA -0.042 4.279 4.320 0.002 0.000 0.218 413 A C 1.830 179.560 177.584 0.244 0.000 1.154 413 A CA 0.569 52.725 52.037 0.198 0.000 0.679 413 A CB -0.056 19.039 19.000 0.158 0.000 0.795 413 A HN 0.274 nan 8.150 nan 0.000 0.458 414 L N -1.079 120.331 121.223 0.311 0.000 3.066 414 L HA 0.267 4.608 4.340 0.002 0.000 0.265 414 L C 1.825 178.982 176.870 0.478 0.000 1.232 414 L CA -0.048 54.948 54.840 0.260 0.000 1.031 414 L CB 0.126 42.237 42.059 0.087 0.000 1.379 414 L HN 0.514 nan 8.230 nan 0.000 0.563 415 M N 0.054 119.885 119.600 0.386 0.000 2.200 415 M HA -0.027 4.454 4.480 0.002 0.000 0.265 415 M C 0.994 177.411 176.300 0.196 0.000 1.066 415 M CA 1.416 56.835 55.300 0.200 0.000 1.127 415 M CB 0.298 32.904 32.600 0.011 0.000 1.379 415 M HN 0.311 nan 8.290 nan 0.000 0.420 416 T N -3.866 110.824 114.554 0.227 0.000 2.924 416 T HA 0.631 4.982 4.350 0.002 0.000 0.291 416 T C 0.857 175.707 174.700 0.249 0.000 1.045 416 T CA -0.140 62.111 62.100 0.252 0.000 1.015 416 T CB 1.774 70.848 68.868 0.344 0.000 1.103 416 T HN 0.509 nan 8.240 nan 0.000 0.496 417 G N 1.282 110.231 108.800 0.249 0.000 2.934 417 G HA2 -0.304 3.657 3.960 0.002 0.000 0.231 417 G HA3 -0.304 3.657 3.960 0.002 0.000 0.231 417 G C 0.077 175.064 174.900 0.144 0.000 1.235 417 G CA 0.468 45.709 45.100 0.236 0.000 0.812 417 G HN 1.049 nan 8.290 nan 0.000 0.521 418 F N 3.278 123.218 119.950 -0.016 0.000 2.572 418 F HA 0.499 5.027 4.527 0.002 0.000 0.370 418 F C 0.575 176.349 175.800 -0.044 0.000 1.103 418 F CA 0.978 58.929 58.000 -0.082 0.000 1.286 418 F CB 0.938 39.925 39.000 -0.022 0.000 1.105 418 F HN 0.038 nan 8.300 nan 0.000 0.583 419 T N 5.441 119.426 114.554 -0.949 0.000 2.842 419 T HA 0.377 4.728 4.350 0.002 0.000 0.308 419 T C 0.748 174.671 174.700 -1.296 0.000 1.041 419 T CA -0.159 61.469 62.100 -0.787 0.000 0.964 419 T CB 1.007 69.533 68.868 -0.570 0.000 0.972 419 T HN 0.806 nan 8.240 nan 0.000 0.460 420 G N 1.562 109.717 108.800 -1.075 0.000 3.126 420 G HA2 0.230 4.192 3.960 0.002 0.000 0.224 420 G HA3 0.230 4.192 3.960 0.002 0.000 0.224 420 G C 0.324 174.469 174.900 -1.258 0.000 1.142 420 G CA -0.354 43.976 45.100 -1.283 0.000 0.759 420 G HN 0.739 nan 8.290 nan 0.000 0.550 421 D N -0.831 119.095 120.400 -0.790 0.000 2.705 421 D HA -0.182 4.459 4.640 0.002 0.000 0.240 421 D C -0.639 175.363 176.300 -0.497 0.000 1.137 421 D CA 0.328 54.026 54.000 -0.504 0.000 0.677 421 D CB -1.789 38.769 40.800 -0.404 0.000 1.049 421 D HN 0.154 nan 8.370 nan 0.000 0.427 422 F N 0.352 120.229 119.950 -0.122 0.000 2.394 422 F HA 0.324 4.852 4.527 0.002 0.000 0.340 422 F C 1.888 177.624 175.800 -0.107 0.000 1.105 422 F CA -0.830 57.100 58.000 -0.117 0.000 1.124 422 F CB 0.878 39.845 39.000 -0.055 0.000 1.145 422 F HN -0.144 nan 8.300 nan 0.000 0.505 423 D N 0.229 120.639 120.400 0.016 0.000 2.277 423 D HA -0.019 4.622 4.640 0.002 0.000 0.208 423 D C 0.577 176.950 176.300 0.122 0.000 0.962 423 D CA 0.899 54.902 54.000 0.005 0.000 0.865 423 D CB 0.306 41.054 40.800 -0.088 0.000 0.939 423 D HN 0.434 nan 8.370 nan 0.000 0.510 424 S N -0.998 114.820 115.700 0.197 0.000 2.588 424 S HA 0.527 4.998 4.470 0.002 0.000 0.269 424 S C -1.262 173.439 174.600 0.168 0.000 1.157 424 S CA -0.853 57.487 58.200 0.234 0.000 0.824 424 S CB 2.194 65.570 63.200 0.292 0.000 1.126 424 S HN -0.189 nan 8.310 nan 0.000 0.464 425 V N 1.939 121.941 119.914 0.147 0.000 2.638 425 V HA 0.565 4.686 4.120 0.002 0.000 0.306 425 V C -0.884 175.234 176.094 0.040 0.000 1.052 425 V CA -0.582 61.788 62.300 0.117 0.000 0.885 425 V CB 1.541 33.560 31.823 0.325 0.000 0.999 425 V HN 0.896 nan 8.190 nan 0.000 0.424 426 I N 3.737 124.281 120.570 -0.044 0.000 2.406 426 I HA 0.506 4.677 4.170 0.002 0.000 0.290 426 I C -1.028 175.116 176.117 0.046 0.000 0.999 426 I CA -0.323 60.893 61.300 -0.141 0.000 1.124 426 I CB 1.945 39.754 38.000 -0.319 0.000 1.289 426 I HN 0.518 nan 8.210 nan 0.000 0.441 427 D N 4.684 125.121 120.400 0.062 0.000 2.502 427 D HA 0.253 4.894 4.640 0.002 0.000 0.249 427 D C 0.625 177.042 176.300 0.194 0.000 1.092 427 D CA -0.696 53.434 54.000 0.218 0.000 0.839 427 D CB 1.883 42.801 40.800 0.196 0.000 1.264 427 D HN 0.690 nan 8.370 nan 0.000 0.511 428 C N 2.242 121.564 119.300 0.037 0.000 2.500 428 C HA 0.210 4.671 4.460 0.002 0.000 0.273 428 C C 1.081 175.884 174.990 -0.312 0.000 1.428 428 C CA 0.023 58.721 59.018 -0.532 0.000 1.766 428 C CB -1.706 25.077 27.740 -1.595 0.000 1.817 428 C HN 0.860 nan 8.230 nan 0.000 0.543 429 N N 0.675 119.314 118.700 -0.102 0.000 2.778 429 N HA -0.177 4.564 4.740 0.002 0.000 0.249 429 N C 0.068 175.535 175.510 -0.072 0.000 1.069 429 N CA 1.139 54.164 53.050 -0.042 0.000 0.831 429 N CB -1.656 36.838 38.487 0.012 0.000 1.142 429 N HN 0.914 nan 8.380 nan 0.000 0.573 430 T N -2.538 111.945 114.554 -0.119 0.000 2.942 430 T HA 0.824 5.176 4.350 0.002 0.000 0.289 430 T C 0.173 174.875 174.700 0.003 0.000 1.044 430 T CA -0.245 61.815 62.100 -0.067 0.000 1.023 430 T CB 2.506 71.310 68.868 -0.107 0.000 1.123 430 T HN 0.478 nan 8.240 nan 0.000 0.512 431 C N -0.186 119.138 119.300 0.040 0.000 3.318 431 C HA 0.860 5.322 4.460 0.002 0.000 0.322 431 C C -0.802 174.250 174.990 0.102 0.000 1.398 431 C CA -0.880 58.185 59.018 0.079 0.000 1.339 431 C CB 0.742 28.500 27.740 0.032 0.000 1.668 431 C HN 0.885 nan 8.230 nan 0.000 0.462 432 V N 1.585 121.560 119.914 0.102 0.000 2.427 432 V HA 0.771 4.892 4.120 0.002 0.000 0.286 432 V C 0.469 176.598 176.094 0.059 0.000 1.034 432 V CA 0.446 62.801 62.300 0.093 0.000 0.893 432 V CB 1.370 33.242 31.823 0.081 0.000 0.982 432 V HN 1.178 nan 8.190 nan 0.000 0.452 433 T N 3.884 118.475 114.554 0.061 0.000 2.838 433 T HA 0.593 4.944 4.350 0.002 0.000 0.292 433 T C -1.247 173.497 174.700 0.073 0.000 1.113 433 T CA -0.464 61.670 62.100 0.057 0.000 1.008 433 T CB 2.153 71.054 68.868 0.056 0.000 1.259 433 T HN 0.715 nan 8.240 nan 0.000 0.520 434 Q N 0.519 120.371 119.800 0.086 0.000 2.394 434 Q HA 0.669 5.010 4.340 0.002 0.000 0.273 434 Q C -1.430 174.632 176.000 0.104 0.000 1.089 434 Q CA -0.828 55.043 55.803 0.115 0.000 0.812 434 Q CB 2.586 31.436 28.738 0.186 0.000 1.353 434 Q HN 0.643 nan 8.270 nan 0.000 0.438 435 T N 0.442 115.048 114.554 0.085 0.000 2.912 435 T HA 0.374 4.725 4.350 0.002 0.000 0.299 435 T C -1.452 173.263 174.700 0.025 0.000 1.052 435 T CA -0.550 61.588 62.100 0.062 0.000 0.996 435 T CB 1.793 70.689 68.868 0.048 0.000 1.070 435 T HN 0.362 nan 8.240 nan 0.000 0.465 436 V N 2.340 122.248 119.914 -0.011 0.000 2.439 436 V HA 0.643 4.764 4.120 0.002 0.000 0.282 436 V C -1.100 174.823 176.094 -0.285 0.000 1.039 436 V CA -0.429 61.793 62.300 -0.130 0.000 0.913 436 V CB 1.468 33.208 31.823 -0.139 0.000 0.983 436 V HN 0.938 nan 8.190 nan 0.000 0.460 437 D N 5.272 125.519 120.400 -0.255 0.000 2.481 437 D HA 0.361 5.002 4.640 0.002 0.000 0.246 437 D C -0.738 175.432 176.300 -0.217 0.000 1.109 437 D CA -0.375 53.501 54.000 -0.208 0.000 0.845 437 D CB 0.917 41.695 40.800 -0.037 0.000 1.160 437 D HN 0.385 nan 8.370 nan 0.000 0.534 438 F N 2.609 122.614 119.950 0.091 0.000 2.661 438 F HA 0.135 4.664 4.527 0.002 0.000 0.356 438 F C 1.825 177.654 175.800 0.048 0.000 1.244 438 F CA -0.389 57.649 58.000 0.063 0.000 1.290 438 F CB -0.162 38.787 39.000 -0.085 0.000 1.677 438 F HN 0.330 nan 8.300 nan 0.000 0.649 439 S N -0.175 115.620 115.700 0.159 0.000 2.607 439 S HA -0.003 4.468 4.470 0.002 0.000 0.224 439 S C 0.972 175.624 174.600 0.087 0.000 0.969 439 S CA -0.170 58.091 58.200 0.101 0.000 0.927 439 S CB -0.650 62.590 63.200 0.067 0.000 0.772 439 S HN 0.604 nan 8.310 nan 0.000 0.533 440 L N 1.948 123.240 121.223 0.114 0.000 3.833 440 L HA -0.186 4.155 4.340 0.002 0.000 0.447 440 L C -0.743 176.151 176.870 0.040 0.000 1.213 440 L CA 0.807 55.692 54.840 0.075 0.000 0.801 440 L CB -1.723 40.366 42.059 0.051 0.000 1.676 440 L HN 0.593 nan 8.230 nan 0.000 0.883 441 D N -1.569 118.850 120.400 0.031 0.000 2.879 441 D HA 0.252 4.893 4.640 0.002 0.000 0.351 441 D C -1.475 174.813 176.300 -0.020 0.000 1.239 441 D CA -1.208 52.795 54.000 0.005 0.000 0.771 441 D CB 0.552 41.357 40.800 0.009 0.000 1.176 441 D HN 0.158 nan 8.370 nan 0.000 0.496 442 P HA -0.016 nan 4.420 nan 0.000 0.239 442 P C 0.765 178.075 177.300 0.016 0.000 1.188 442 P CA 0.703 63.795 63.100 -0.013 0.000 0.794 442 P CB 0.923 32.605 31.700 -0.030 0.000 0.937 443 T N -2.011 112.549 114.554 0.010 0.000 2.995 443 T HA 0.375 4.726 4.350 0.002 0.000 0.170 443 T C 0.434 175.264 174.700 0.217 0.000 0.844 443 T CA -0.160 61.997 62.100 0.096 0.000 1.137 443 T CB -0.436 68.458 68.868 0.043 0.000 2.193 443 T HN 0.048 nan 8.240 nan 0.000 0.384 444 F N 0.738 120.806 119.950 0.195 0.000 2.631 444 F HA 0.886 5.415 4.527 0.002 0.000 0.328 444 F C -1.211 174.644 175.800 0.091 0.000 1.067 444 F CA -1.128 56.955 58.000 0.138 0.000 0.969 444 F CB 1.522 40.633 39.000 0.185 0.000 1.332 444 F HN 0.283 nan 8.300 nan 0.000 0.490 445 T N 2.334 117.066 114.554 0.298 0.000 2.881 445 T HA 0.573 4.924 4.350 0.002 0.000 0.290 445 T C -0.768 174.034 174.700 0.170 0.000 1.000 445 T CA -0.368 61.830 62.100 0.165 0.000 0.978 445 T CB 1.483 70.397 68.868 0.076 0.000 0.997 445 T HN 0.585 nan 8.240 nan 0.000 0.443 446 I N 3.838 124.474 120.570 0.110 0.000 2.359 446 I HA 0.267 4.438 4.170 0.002 0.000 0.284 446 I C 0.347 176.479 176.117 0.025 0.000 1.018 446 I CA -0.643 60.661 61.300 0.006 0.000 1.173 446 I CB 0.891 38.755 38.000 -0.226 0.000 1.326 446 I HN 0.672 nan 8.210 nan 0.000 0.462 447 E N 4.616 124.841 120.200 0.041 0.000 2.175 447 E HA 0.460 4.812 4.350 0.002 0.000 0.278 447 E C -0.989 175.653 176.600 0.069 0.000 0.969 447 E CA -0.758 55.674 56.400 0.053 0.000 0.796 447 E CB 1.603 31.330 29.700 0.044 0.000 1.104 447 E HN 0.265 nan 8.360 nan 0.000 0.395 448 T N 2.728 117.327 114.554 0.074 0.000 2.767 448 T HA 0.411 4.762 4.350 0.002 0.000 0.288 448 T C -0.230 174.510 174.700 0.066 0.000 0.963 448 T CA -0.534 61.614 62.100 0.080 0.000 1.019 448 T CB 1.182 70.100 68.868 0.082 0.000 0.923 448 T HN 0.667 nan 8.240 nan 0.000 0.468 449 T N -0.330 114.264 114.554 0.066 0.000 2.896 449 T HA 0.611 4.962 4.350 0.002 0.000 0.297 449 T C -0.472 174.269 174.700 0.068 0.000 1.108 449 T CA -0.857 61.279 62.100 0.060 0.000 1.004 449 T CB 1.657 70.554 68.868 0.048 0.000 1.159 449 T HN 0.305 nan 8.240 nan 0.000 0.499 450 T N 2.095 116.687 114.554 0.064 0.000 2.749 450 T HA 0.658 5.010 4.350 0.002 0.000 0.287 450 T C 0.201 174.916 174.700 0.026 0.000 0.970 450 T CA -0.474 61.665 62.100 0.065 0.000 0.980 450 T CB 0.647 69.545 68.868 0.050 0.000 0.924 450 T HN 1.014 nan 8.240 nan 0.000 0.456 451 V N 1.977 121.906 119.914 0.025 0.000 3.167 451 V HA 0.807 4.928 4.120 0.002 0.000 0.310 451 V C -3.123 172.972 176.094 0.002 0.000 1.207 451 V CA -3.297 59.010 62.300 0.012 0.000 1.059 451 V CB 1.600 33.436 31.823 0.021 0.000 1.079 451 V HN 0.433 nan 8.190 nan 0.000 0.446 452 P HA 0.249 nan 4.420 nan 0.000 0.271 452 P C -0.797 176.498 177.300 -0.008 0.000 1.218 452 P CA -0.147 62.947 63.100 -0.010 0.000 0.780 452 P CB 0.259 31.955 31.700 -0.006 0.000 0.901 453 Q N 2.074 121.864 119.800 -0.018 0.000 2.421 453 Q HA 0.144 4.485 4.340 0.002 0.000 0.255 453 Q C -0.076 175.911 176.000 -0.021 0.000 1.013 453 Q CA -0.400 55.389 55.803 -0.023 0.000 0.895 453 Q CB 0.328 29.042 28.738 -0.040 0.000 1.271 453 Q HN 0.427 nan 8.270 nan 0.000 0.460 454 D N 1.110 121.498 120.400 -0.020 0.000 2.466 454 D HA 0.217 4.858 4.640 0.002 0.000 0.262 454 D C 0.529 176.806 176.300 -0.038 0.000 1.177 454 D CA -0.075 53.914 54.000 -0.018 0.000 1.035 454 D CB 0.713 41.514 40.800 0.001 0.000 1.105 454 D HN 0.617 nan 8.370 nan 0.000 0.551 455 A N 0.095 122.891 122.820 -0.040 0.000 1.940 455 A HA -0.092 4.230 4.320 0.002 0.000 0.219 455 A C 2.370 179.906 177.584 -0.081 0.000 1.176 455 A CA 1.700 53.700 52.037 -0.062 0.000 0.631 455 A CB -0.925 18.043 19.000 -0.055 0.000 0.814 455 A HN 0.389 nan 8.150 nan 0.000 0.446 456 V N -0.440 119.436 119.914 -0.064 0.000 2.295 456 V HA -0.229 3.893 4.120 0.002 0.000 0.246 456 V C 2.849 178.874 176.094 -0.115 0.000 1.049 456 V CA 2.364 64.611 62.300 -0.089 0.000 1.024 456 V CB -0.821 30.990 31.823 -0.020 0.000 0.648 456 V HN 0.697 nan 8.190 nan 0.000 0.447 457 S N -0.472 115.178 115.700 -0.083 0.000 2.359 457 S HA -0.283 4.188 4.470 0.002 0.000 0.224 457 S C 2.232 176.739 174.600 -0.156 0.000 1.035 457 S CA 2.094 60.225 58.200 -0.115 0.000 1.018 457 S CB -0.347 62.798 63.200 -0.090 0.000 0.876 457 S HN 0.526 nan 8.310 nan 0.000 0.448 458 R N 0.109 120.533 120.500 -0.127 0.000 2.073 458 R HA -0.034 4.307 4.340 0.002 0.000 0.234 458 R C 2.511 178.675 176.300 -0.227 0.000 1.134 458 R CA 1.838 57.854 56.100 -0.139 0.000 0.952 458 R CB -0.525 29.707 30.300 -0.113 0.000 0.850 458 R HN 0.430 nan 8.270 nan 0.000 0.433 459 S N 0.369 115.948 115.700 -0.202 0.000 2.368 459 S HA -0.096 4.375 4.470 0.002 0.000 0.224 459 S C 1.805 176.284 174.600 -0.201 0.000 1.029 459 S CA 0.801 58.875 58.200 -0.210 0.000 0.988 459 S CB -0.072 63.032 63.200 -0.161 0.000 0.838 459 S HN 0.335 nan 8.310 nan 0.000 0.462 460 Q N 1.142 120.824 119.800 -0.197 0.000 2.079 460 Q HA 0.022 4.364 4.340 0.002 0.000 0.200 460 Q C 2.329 178.255 176.000 -0.122 0.000 0.974 460 Q CA 1.205 56.910 55.803 -0.163 0.000 0.840 460 Q CB -0.331 28.303 28.738 -0.172 0.000 0.898 460 Q HN 0.495 nan 8.270 nan 0.000 0.430 461 R N 0.225 120.597 120.500 -0.213 0.000 2.073 461 R HA -0.076 4.265 4.340 0.002 0.000 0.234 461 R C 2.432 178.735 176.300 0.005 0.000 1.134 461 R CA 1.189 57.123 56.100 -0.277 0.000 0.952 461 R CB -0.298 29.660 30.300 -0.569 0.000 0.850 461 R HN 0.161 nan 8.270 nan 0.000 0.433 462 R N 0.514 120.908 120.500 -0.176 0.000 2.091 462 R HA -0.122 4.220 4.340 0.002 0.000 0.238 462 R C 2.030 178.243 176.300 -0.145 0.000 1.136 462 R CA 1.834 57.721 56.100 -0.355 0.000 0.959 462 R CB -0.588 29.176 30.300 -0.893 0.000 0.856 462 R HN 0.317 nan 8.270 nan 0.000 0.437 463 G N 0.335 109.042 108.800 -0.155 0.000 2.653 463 G HA2 -0.177 3.785 3.960 0.002 0.000 0.212 463 G HA3 -0.177 3.785 3.960 0.002 0.000 0.212 463 G C 1.076 175.971 174.900 -0.009 0.000 1.138 463 G CA -0.093 44.927 45.100 -0.133 0.000 0.782 463 G HN 0.193 nan 8.290 nan 0.000 0.535 464 R N -0.297 120.271 120.500 0.115 0.000 2.276 464 R HA 0.089 4.430 4.340 0.002 0.000 0.203 464 R C 1.162 177.594 176.300 0.219 0.000 1.017 464 R CA 0.231 56.467 56.100 0.226 0.000 1.010 464 R CB -0.657 29.869 30.300 0.376 0.000 0.900 464 R HN 0.341 nan 8.270 nan 0.000 0.469 465 T N -2.240 112.394 114.554 0.134 0.000 2.927 465 T HA 0.479 4.830 4.350 0.002 0.000 0.286 465 T C 0.214 174.904 174.700 -0.016 0.000 1.040 465 T CA 0.116 62.284 62.100 0.114 0.000 1.010 465 T CB 1.290 70.250 68.868 0.153 0.000 1.177 465 T HN 0.366 nan 8.240 nan 0.000 0.546 466 G N 2.192 110.986 108.800 -0.011 0.000 2.295 466 G HA2 -0.212 3.749 3.960 0.002 0.000 0.287 466 G HA3 -0.212 3.749 3.960 0.002 0.000 0.287 466 G C -0.091 174.776 174.900 -0.055 0.000 1.055 466 G CA 0.221 45.291 45.100 -0.050 0.000 0.922 466 G HN 0.755 nan 8.290 nan 0.000 0.503 467 R N -0.221 120.256 120.500 -0.038 0.000 2.346 467 R HA 0.506 4.847 4.340 0.002 0.000 0.309 467 R C 1.287 177.567 176.300 -0.034 0.000 1.119 467 R CA 0.056 56.134 56.100 -0.037 0.000 1.112 467 R CB 0.910 31.163 30.300 -0.079 0.000 1.132 467 R HN 1.213 nan 8.270 nan 0.000 0.538 468 G N 2.693 111.499 108.800 0.009 0.000 2.136 468 G HA2 -0.322 3.639 3.960 0.002 0.000 0.242 468 G HA3 -0.322 3.639 3.960 0.002 0.000 0.242 468 G C -0.053 174.851 174.900 0.007 0.000 0.989 468 G CA 0.462 45.566 45.100 0.007 0.000 0.682 468 G HN 0.671 nan 8.290 nan 0.000 0.522 469 R N -1.981 118.530 120.500 0.017 0.000 3.012 469 R HA 0.512 4.854 4.340 0.002 0.000 0.287 469 R C 0.252 176.571 176.300 0.031 0.000 0.990 469 R CA -0.676 55.434 56.100 0.018 0.000 0.839 469 R CB -0.043 30.256 30.300 -0.002 0.000 1.317 469 R HN 0.687 nan 8.270 nan 0.000 0.518 470 M N 0.713 120.334 119.600 0.035 0.000 2.248 470 M HA 0.615 5.096 4.480 0.002 0.000 0.337 470 M C 0.002 176.330 176.300 0.046 0.000 1.121 470 M CA 0.500 55.828 55.300 0.048 0.000 1.155 470 M CB 0.798 33.426 32.600 0.046 0.000 1.514 470 M HN 0.759 nan 8.290 nan 0.000 0.452 471 G N 2.259 111.095 108.800 0.060 0.000 2.684 471 G HA2 0.724 4.685 3.960 0.002 0.000 0.290 471 G HA3 0.724 4.685 3.960 0.002 0.000 0.290 471 G C -1.654 173.307 174.900 0.102 0.000 1.425 471 G CA -1.052 44.092 45.100 0.074 0.000 0.822 471 G HN 0.779 nan 8.290 nan 0.000 0.482 472 I N 0.161 120.808 120.570 0.129 0.000 2.509 472 I HA 0.378 4.549 4.170 0.002 0.000 0.293 472 I C -1.494 174.750 176.117 0.212 0.000 1.020 472 I CA -0.932 60.458 61.300 0.149 0.000 1.088 472 I CB 2.427 40.492 38.000 0.109 0.000 1.267 472 I HN 0.525 nan 8.210 nan 0.000 0.430 473 Y N 6.236 126.595 120.300 0.097 0.000 2.338 473 Y HA 0.539 5.091 4.550 0.002 0.000 0.328 473 Y C -0.754 175.250 175.900 0.173 0.000 0.965 473 Y CA -0.715 57.462 58.100 0.128 0.000 1.208 473 Y CB 0.862 39.399 38.460 0.129 0.000 1.132 473 Y HN 0.460 nan 8.280 nan 0.000 0.469 474 R N 6.411 126.729 120.500 -0.303 0.000 2.460 474 R HA 0.570 4.911 4.340 0.002 0.000 0.303 474 R C -1.438 174.593 176.300 -0.448 0.000 0.968 474 R CA -0.744 55.155 56.100 -0.335 0.000 0.889 474 R CB 1.404 31.552 30.300 -0.252 0.000 1.123 474 R HN 0.644 nan 8.270 nan 0.000 0.455 475 F N -1.516 118.225 119.950 -0.348 0.000 2.620 475 F HA 0.512 5.040 4.527 0.002 0.000 0.320 475 F C 0.229 176.000 175.800 -0.048 0.000 1.069 475 F CA -1.222 56.634 58.000 -0.240 0.000 0.953 475 F CB 0.546 39.428 39.000 -0.197 0.000 1.322 475 F HN 0.096 nan 8.300 nan 0.000 0.479 476 V N -0.287 119.749 119.914 0.204 0.000 2.575 476 V HA 0.139 4.261 4.120 0.002 0.000 0.242 476 V C 0.319 176.538 176.094 0.209 0.000 1.045 476 V CA 1.313 63.696 62.300 0.138 0.000 1.065 476 V CB 0.104 31.973 31.823 0.077 0.000 0.717 476 V HN 0.914 nan 8.190 nan 0.000 0.467 477 T N 2.293 117.016 114.554 0.281 0.000 2.886 477 T HA 0.468 4.819 4.350 0.002 0.000 0.292 477 T C -2.739 172.082 174.700 0.202 0.000 1.012 477 T CA -0.981 61.253 62.100 0.223 0.000 0.982 477 T CB 2.626 71.550 68.868 0.094 0.000 1.018 477 T HN 0.105 nan 8.240 nan 0.000 0.451 478 P HA 0.551 nan 4.420 nan 0.000 0.279 478 P C 0.519 177.768 177.300 -0.085 0.000 1.276 478 P CA 0.111 63.138 63.100 -0.122 0.000 0.801 478 P CB 0.428 32.123 31.700 -0.008 0.000 1.127 479 G N 0.347 109.069 108.800 -0.129 0.000 2.877 479 G HA2 0.005 3.966 3.960 0.002 0.000 0.279 479 G HA3 0.005 3.966 3.960 0.002 0.000 0.279 479 G C -1.120 173.743 174.900 -0.062 0.000 1.431 479 G CA 0.314 45.367 45.100 -0.078 0.000 0.883 479 G HN 0.892 nan 8.290 nan 0.000 0.547 480 E N -1.997 118.176 120.200 -0.046 0.000 2.417 480 E HA 0.577 4.928 4.350 0.002 0.000 0.280 480 E C -0.167 176.417 176.600 -0.026 0.000 1.112 480 E CA -0.911 55.467 56.400 -0.036 0.000 0.863 480 E CB 0.238 29.910 29.700 -0.048 0.000 1.346 480 E HN 1.000 nan 8.360 nan 0.000 0.443 481 R N -0.154 120.335 120.500 -0.018 0.000 2.531 481 R HA 0.607 4.948 4.340 0.002 0.000 0.273 481 R C -2.315 173.978 176.300 -0.012 0.000 1.070 481 R CA -1.891 54.203 56.100 -0.010 0.000 1.112 481 R CB -0.351 29.948 30.300 -0.001 0.000 1.049 481 R HN 0.222 nan 8.270 nan 0.000 0.508 482 P HA -0.041 nan 4.420 nan 0.000 0.269 482 P C -0.583 176.718 177.300 0.002 0.000 1.217 482 P CA 0.066 63.161 63.100 -0.007 0.000 0.783 482 P CB 0.796 32.492 31.700 -0.005 0.000 0.898 483 S N -0.502 115.200 115.700 0.002 0.000 2.751 483 S HA 0.776 5.247 4.470 0.002 0.000 0.310 483 S C 0.715 175.331 174.600 0.027 0.000 1.128 483 S CA -0.030 58.182 58.200 0.020 0.000 0.931 483 S CB 1.469 64.676 63.200 0.012 0.000 1.177 483 S HN 0.794 nan 8.310 nan 0.000 0.530 484 G N -0.560 108.274 108.800 0.056 0.000 2.284 484 G HA2 -0.045 3.917 3.960 0.002 0.000 0.201 484 G HA3 -0.045 3.917 3.960 0.002 0.000 0.201 484 G C -0.376 174.565 174.900 0.070 0.000 0.998 484 G CA 0.217 45.351 45.100 0.057 0.000 0.651 484 G HN 1.236 nan 8.290 nan 0.000 0.489 485 M N 0.131 119.772 119.600 0.068 0.000 2.484 485 M HA 0.867 5.348 4.480 0.002 0.000 0.289 485 M C -0.607 175.747 176.300 0.090 0.000 1.206 485 M CA -2.131 53.170 55.300 0.001 0.000 0.892 485 M CB 1.135 33.694 32.600 -0.069 0.000 1.712 485 M HN 0.470 nan 8.290 nan 0.000 0.462 486 F N -1.912 118.057 119.950 0.031 0.000 2.618 486 F HA 0.893 5.421 4.527 0.002 0.000 0.332 486 F C -0.404 175.411 175.800 0.026 0.000 1.061 486 F CA -1.175 56.838 58.000 0.022 0.000 0.974 486 F CB 0.789 39.794 39.000 0.008 0.000 1.310 486 F HN 0.722 nan 8.300 nan 0.000 0.491 487 D N 0.280 120.845 120.400 0.275 0.000 2.362 487 D HA 0.133 4.774 4.640 0.002 0.000 0.242 487 D C 1.254 177.701 176.300 0.247 0.000 1.132 487 D CA 0.256 54.367 54.000 0.183 0.000 0.907 487 D CB 1.773 42.667 40.800 0.157 0.000 1.195 487 D HN 0.682 nan 8.370 nan 0.000 0.429 488 S N 1.072 116.905 115.700 0.222 0.000 2.419 488 S HA -0.199 4.272 4.470 0.002 0.000 0.235 488 S C 1.888 176.682 174.600 0.324 0.000 1.019 488 S CA 1.761 60.185 58.200 0.374 0.000 0.982 488 S CB -0.478 63.114 63.200 0.654 0.000 0.789 488 S HN 0.554 nan 8.310 nan 0.000 0.490 489 S N 0.479 116.305 115.700 0.210 0.000 2.419 489 S HA -0.051 4.420 4.470 0.002 0.000 0.233 489 S C 1.725 176.356 174.600 0.050 0.000 1.016 489 S CA 1.212 59.461 58.200 0.082 0.000 0.974 489 S CB -0.756 62.526 63.200 0.135 0.000 0.786 489 S HN 0.379 nan 8.310 nan 0.000 0.492 490 V N 1.948 121.920 119.914 0.097 0.000 2.515 490 V HA -0.064 4.058 4.120 0.002 0.000 0.250 490 V C 2.474 178.508 176.094 -0.100 0.000 1.058 490 V CA 1.484 63.770 62.300 -0.023 0.000 1.064 490 V CB -0.834 30.952 31.823 -0.062 0.000 0.675 490 V HN 0.476 nan 8.190 nan 0.000 0.461 491 L N -0.563 120.655 121.223 -0.009 0.000 2.056 491 L HA -0.218 4.123 4.340 0.002 0.000 0.207 491 L C 2.706 179.415 176.870 -0.267 0.000 1.078 491 L CA 1.710 56.521 54.840 -0.049 0.000 0.749 491 L CB -0.826 41.355 42.059 0.203 0.000 0.901 491 L HN 0.490 nan 8.230 nan 0.000 0.433 492 C N 0.388 119.254 119.300 -0.723 0.000 2.413 492 C HA -0.209 4.252 4.460 0.002 0.000 0.277 492 C C 2.801 177.688 174.990 -0.171 0.000 1.265 492 C CA 1.481 60.001 59.018 -0.830 0.000 1.752 492 C CB -0.690 26.219 27.740 -1.386 0.000 1.998 492 C HN 0.618 nan 8.230 nan 0.000 0.489 493 E N -0.745 119.389 120.200 -0.110 0.000 2.153 493 E HA -0.203 4.148 4.350 0.002 0.000 0.194 493 E C 2.161 178.597 176.600 -0.272 0.000 0.988 493 E CA 1.787 58.032 56.400 -0.259 0.000 0.811 493 E CB -0.192 29.288 29.700 -0.368 0.000 0.746 493 E HN 0.796 nan 8.360 nan 0.000 0.466 494 C N 0.115 119.234 119.300 -0.303 0.000 2.446 494 C HA -0.090 4.372 4.460 0.002 0.000 0.277 494 C C 2.357 177.074 174.990 -0.454 0.000 1.275 494 C CA 0.423 59.222 59.018 -0.364 0.000 1.727 494 C CB -1.184 26.289 27.740 -0.444 0.000 2.010 494 C HN 0.533 nan 8.230 nan 0.000 0.486 495 Y N 0.865 120.882 120.300 -0.471 0.000 2.181 495 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 495 Y C 2.449 177.820 175.900 -0.882 0.000 1.146 495 Y CA 1.946 59.601 58.100 -0.742 0.000 1.164 495 Y CB -0.618 37.161 38.460 -1.134 0.000 0.982 495 Y HN 0.374 nan 8.280 nan 0.000 0.515 496 D N -0.046 119.965 120.400 -0.649 0.000 2.104 496 D HA -0.202 4.439 4.640 0.002 0.000 0.194 496 D C 2.229 178.474 176.300 -0.091 0.000 0.994 496 D CA 1.421 55.308 54.000 -0.188 0.000 0.830 496 D CB -0.026 40.887 40.800 0.188 0.000 0.959 496 D HN 0.339 nan 8.370 nan 0.000 0.452 497 A N 0.566 123.341 122.820 -0.076 0.000 1.930 497 A HA -0.012 4.309 4.320 0.002 0.000 0.217 497 A C 2.399 180.006 177.584 0.039 0.000 1.175 497 A CA 2.055 54.131 52.037 0.066 0.000 0.627 497 A CB -1.078 17.976 19.000 0.090 0.000 0.815 497 A HN 0.370 nan 8.150 nan 0.000 0.443 498 G N -0.773 108.011 108.800 -0.027 0.000 2.446 498 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 498 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 498 G C 1.592 176.453 174.900 -0.063 0.000 1.168 498 G CA 1.403 46.506 45.100 0.005 0.000 0.771 498 G HN 0.526 nan 8.290 nan 0.000 0.551 499 C N 0.628 119.806 119.300 -0.204 0.000 2.466 499 C HA 0.317 4.778 4.460 0.002 0.000 0.278 499 C C 3.525 178.405 174.990 -0.184 0.000 1.288 499 C CA 0.836 59.674 59.018 -0.300 0.000 1.722 499 C CB -0.804 26.453 27.740 -0.805 0.000 2.017 499 C HN 0.554 nan 8.230 nan 0.000 0.488 500 A N -1.220 121.511 122.820 -0.149 0.000 1.930 500 A HA -0.044 4.277 4.320 0.002 0.000 0.215 500 A C 1.712 178.991 177.584 -0.509 0.000 1.176 500 A CA 1.100 53.006 52.037 -0.219 0.000 0.632 500 A CB -0.496 18.371 19.000 -0.221 0.000 0.819 500 A HN 0.767 nan 8.150 nan 0.000 0.445 501 W N -3.067 118.053 121.300 -0.299 0.000 2.893 501 W HA 0.248 4.909 4.660 0.002 0.000 0.253 501 W C 0.793 176.999 176.519 -0.520 0.000 1.171 501 W CA 0.029 57.059 57.345 -0.524 0.000 1.480 501 W CB 0.154 29.030 29.460 -0.972 0.000 0.963 501 W HN 0.275 nan 8.180 nan 0.000 0.637 502 Y N 1.411 121.817 120.300 0.178 0.000 2.625 502 Y HA 0.223 4.774 4.550 0.002 0.000 0.285 502 Y C 0.594 176.507 175.900 0.022 0.000 1.168 502 Y CA -0.846 57.303 58.100 0.082 0.000 1.250 502 Y CB -1.001 37.484 38.460 0.042 0.000 1.130 502 Y HN -0.143 nan 8.280 nan 0.000 0.526 503 E N 0.723 120.978 120.200 0.092 0.000 2.257 503 E HA -0.238 4.113 4.350 0.002 0.000 0.224 503 E C -0.777 175.851 176.600 0.046 0.000 1.286 503 E CA 0.636 57.065 56.400 0.049 0.000 0.716 503 E CB -1.313 28.416 29.700 0.048 0.000 1.159 503 E HN 0.543 nan 8.360 nan 0.000 0.367 504 L N 0.606 121.855 121.223 0.043 0.000 2.307 504 L HA 0.295 4.636 4.340 0.002 0.000 0.284 504 L C 1.229 178.101 176.870 0.003 0.000 1.023 504 L CA -0.629 54.225 54.840 0.024 0.000 0.810 504 L CB 1.569 43.642 42.059 0.022 0.000 1.231 504 L HN 0.031 nan 8.230 nan 0.000 0.423 505 T N -0.618 113.947 114.554 0.018 0.000 2.868 505 T HA 0.225 4.576 4.350 0.002 0.000 0.292 505 T C -1.923 172.817 174.700 0.066 0.000 1.028 505 T CA -1.552 60.568 62.100 0.034 0.000 1.059 505 T CB 1.343 70.237 68.868 0.043 0.000 0.991 505 T HN 0.309 nan 8.240 nan 0.000 0.531 506 P HA -0.081 nan 4.420 nan 0.000 0.216 506 P C 1.674 179.118 177.300 0.240 0.000 1.153 506 P CA 1.672 64.910 63.100 0.230 0.000 0.858 506 P CB -0.283 31.526 31.700 0.182 0.000 0.789 507 A N -0.498 122.409 122.820 0.145 0.000 1.933 507 A HA -0.243 4.078 4.320 0.002 0.000 0.218 507 A C 2.292 179.936 177.584 0.100 0.000 1.175 507 A CA 1.761 53.872 52.037 0.123 0.000 0.628 507 A CB -1.233 17.818 19.000 0.084 0.000 0.814 507 A HN 0.177 nan 8.150 nan 0.000 0.444 508 E N -0.879 119.363 120.200 0.070 0.000 2.072 508 E HA -0.135 4.216 4.350 0.002 0.000 0.191 508 E C 1.983 178.590 176.600 0.011 0.000 0.985 508 E CA 1.577 57.998 56.400 0.035 0.000 0.801 508 E CB -0.098 29.614 29.700 0.020 0.000 0.750 508 E HN 0.560 nan 8.360 nan 0.000 0.452 509 T N -0.058 114.492 114.554 -0.006 0.000 2.746 509 T HA -0.121 4.230 4.350 0.002 0.000 0.267 509 T C 2.008 176.639 174.700 -0.116 0.000 1.039 509 T CA 1.291 63.304 62.100 -0.144 0.000 1.142 509 T CB -0.191 68.463 68.868 -0.356 0.000 0.866 509 T HN 0.074 nan 8.240 nan 0.000 0.444 510 S N 0.854 116.605 115.700 0.085 0.000 2.368 510 S HA -0.089 4.383 4.470 0.002 0.000 0.225 510 S C 2.314 176.969 174.600 0.091 0.000 1.030 510 S CA 0.799 59.099 58.200 0.167 0.000 0.999 510 S CB -0.508 62.845 63.200 0.255 0.000 0.844 510 S HN 0.284 nan 8.310 nan 0.000 0.459 511 V N 2.130 122.084 119.914 0.067 0.000 2.332 511 V HA -0.218 3.903 4.120 0.002 0.000 0.248 511 V C 2.432 178.550 176.094 0.041 0.000 1.055 511 V CA 1.743 64.075 62.300 0.052 0.000 1.038 511 V CB -0.630 31.215 31.823 0.038 0.000 0.651 511 V HN 0.415 nan 8.190 nan 0.000 0.450 512 R N -0.435 120.073 120.500 0.013 0.000 2.073 512 R HA 0.018 4.359 4.340 0.002 0.000 0.229 512 R C 2.289 178.606 176.300 0.028 0.000 1.120 512 R CA 1.118 57.224 56.100 0.010 0.000 0.967 512 R CB -0.374 29.906 30.300 -0.033 0.000 0.862 512 R HN 0.398 nan 8.270 nan 0.000 0.436 513 L N 0.363 121.578 121.223 -0.013 0.000 2.141 513 L HA -0.122 4.219 4.340 0.002 0.000 0.209 513 L C 2.626 179.570 176.870 0.123 0.000 1.094 513 L CA 1.217 56.064 54.840 0.012 0.000 0.763 513 L CB -0.384 41.646 42.059 -0.048 0.000 0.908 513 L HN 0.175 nan 8.230 nan 0.000 0.437 514 R N 0.047 120.615 120.500 0.112 0.000 2.073 514 R HA -0.152 4.189 4.340 0.002 0.000 0.234 514 R C 2.472 178.849 176.300 0.128 0.000 1.134 514 R CA 1.430 57.603 56.100 0.123 0.000 0.952 514 R CB -0.473 29.888 30.300 0.101 0.000 0.850 514 R HN 0.346 nan 8.270 nan 0.000 0.433 515 A N 0.393 123.282 122.820 0.115 0.000 1.908 515 A HA -0.251 4.070 4.320 0.002 0.000 0.218 515 A C 1.999 179.667 177.584 0.140 0.000 1.181 515 A CA 1.467 53.569 52.037 0.108 0.000 0.627 515 A CB -0.793 18.261 19.000 0.091 0.000 0.818 515 A HN 0.483 nan 8.150 nan 0.000 0.445 516 Y N -0.112 120.211 120.300 0.038 0.000 2.145 516 Y HA -0.130 4.421 4.550 0.002 0.000 0.286 516 Y C 1.853 177.793 175.900 0.067 0.000 1.145 516 Y CA 1.825 59.950 58.100 0.043 0.000 1.148 516 Y CB -0.287 38.189 38.460 0.027 0.000 0.981 516 Y HN 0.190 nan 8.280 nan 0.000 0.507 517 L N 0.497 121.935 121.223 0.359 0.000 2.291 517 L HA -0.126 4.215 4.340 0.002 0.000 0.214 517 L C 1.470 178.408 176.870 0.114 0.000 1.120 517 L CA 1.514 56.501 54.840 0.244 0.000 0.799 517 L CB -0.879 41.307 42.059 0.211 0.000 0.925 517 L HN 0.306 nan 8.230 nan 0.000 0.446 518 N N -1.855 116.902 118.700 0.095 0.000 2.398 518 N HA 0.020 4.762 4.740 0.002 0.000 0.188 518 N C -0.220 175.314 175.510 0.039 0.000 1.122 518 N CA -0.008 53.079 53.050 0.062 0.000 0.866 518 N CB 0.331 38.857 38.487 0.066 0.000 0.970 518 N HN 0.172 nan 8.380 nan 0.000 0.462 519 T N 2.293 116.855 114.554 0.013 0.000 2.758 519 T HA 0.313 4.665 4.350 0.002 0.000 0.285 519 T C -2.421 172.278 174.700 -0.002 0.000 0.981 519 T CA -1.313 60.784 62.100 -0.005 0.000 0.965 519 T CB 1.880 70.717 68.868 -0.052 0.000 0.927 519 T HN -0.088 nan 8.240 nan 0.000 0.448 520 P HA 0.389 nan 4.420 nan 0.000 0.272 520 P C 1.033 178.383 177.300 0.082 0.000 1.223 520 P CA 0.376 63.497 63.100 0.035 0.000 0.784 520 P CB 0.454 32.167 31.700 0.021 0.000 0.923 521 G N 0.059 108.867 108.800 0.012 0.000 2.175 521 G HA2 -0.190 3.771 3.960 0.002 0.000 0.244 521 G HA3 -0.190 3.771 3.960 0.002 0.000 0.244 521 G C -0.187 174.768 174.900 0.092 0.000 0.982 521 G CA -0.306 44.790 45.100 -0.007 0.000 0.641 521 G HN 0.426 nan 8.290 nan 0.000 0.527 522 L N 0.201 121.442 121.223 0.030 0.000 2.304 522 L HA 0.588 4.929 4.340 0.002 0.000 0.268 522 L C -2.005 174.902 176.870 0.062 0.000 1.010 522 L CA -2.635 52.190 54.840 -0.025 0.000 0.813 522 L CB 1.593 43.451 42.059 -0.334 0.000 1.315 522 L HN -0.176 nan 8.230 nan 0.000 0.445 523 P HA 0.025 nan 4.420 nan 0.000 0.266 523 P C -0.967 176.510 177.300 0.295 0.000 1.195 523 P CA -0.116 63.166 63.100 0.302 0.000 0.768 523 P CB 0.602 32.603 31.700 0.502 0.000 0.838 524 V N 1.478 121.420 119.914 0.046 0.000 2.975 524 V HA 0.817 4.938 4.120 0.002 0.000 0.318 524 V C -0.385 175.392 176.094 -0.528 0.000 1.077 524 V CA -0.707 61.517 62.300 -0.126 0.000 1.000 524 V CB 1.723 33.500 31.823 -0.077 0.000 1.066 524 V HN 0.798 nan 8.190 nan 0.000 0.452 525 C N 1.802 120.798 119.300 -0.506 0.000 3.285 525 C HA 0.568 5.029 4.460 0.002 0.000 0.325 525 C C -0.374 174.428 174.990 -0.314 0.000 1.304 525 C CA -0.325 58.315 59.018 -0.631 0.000 1.319 525 C CB 1.648 28.684 27.740 -1.172 0.000 1.640 525 C HN 1.141 nan 8.230 nan 0.000 0.477 526 Q N 2.024 121.638 119.800 -0.311 0.000 2.349 526 Q HA 0.144 4.485 4.340 0.002 0.000 0.287 526 Q C -0.202 175.633 176.000 -0.275 0.000 1.044 526 Q CA 1.018 56.613 55.803 -0.348 0.000 0.918 526 Q CB 0.386 28.710 28.738 -0.690 0.000 1.242 526 Q HN 0.622 nan 8.270 nan 0.000 0.405 527 D N 1.898 122.237 120.400 -0.102 0.000 2.508 527 D HA 0.012 4.653 4.640 0.002 0.000 0.224 527 D C -0.426 176.022 176.300 0.247 0.000 1.171 527 D CA 0.253 54.296 54.000 0.071 0.000 1.006 527 D CB -0.244 40.606 40.800 0.082 0.000 1.073 527 D HN 0.573 nan 8.370 nan 0.000 0.513 528 H N 2.495 121.696 119.070 0.217 0.000 2.487 528 H HA 0.166 4.723 4.556 0.002 0.000 0.290 528 H C 1.702 177.250 175.328 0.366 0.000 1.081 528 H CA -0.336 55.861 56.048 0.248 0.000 1.116 528 H CB 0.941 30.895 29.762 0.321 0.000 1.560 528 H HN 0.262 nan 8.280 nan 0.000 0.548 529 L N 0.305 121.791 121.223 0.439 0.000 2.012 529 L HA -0.195 4.146 4.340 0.002 0.000 0.210 529 L C 2.430 179.453 176.870 0.255 0.000 1.073 529 L CA 1.245 56.342 54.840 0.428 0.000 0.748 529 L CB -0.240 42.026 42.059 0.344 0.000 0.891 529 L HN 0.401 nan 8.230 nan 0.000 0.431 530 E N -0.017 120.291 120.200 0.180 0.000 2.058 530 E HA -0.260 4.091 4.350 0.002 0.000 0.194 530 E C 1.995 178.603 176.600 0.015 0.000 0.997 530 E CA 1.581 58.034 56.400 0.087 0.000 0.801 530 E CB -0.348 29.396 29.700 0.074 0.000 0.746 530 E HN 0.371 nan 8.360 nan 0.000 0.450 531 F N 0.088 119.953 119.950 -0.142 0.000 2.026 531 F HA -0.231 4.297 4.527 0.002 0.000 0.296 531 F C 2.150 177.768 175.800 -0.304 0.000 1.133 531 F CA 1.862 59.665 58.000 -0.328 0.000 1.188 531 F CB -0.945 37.696 39.000 -0.598 0.000 0.968 531 F HN 0.035 nan 8.300 nan 0.000 0.476 532 W N 0.887 121.990 121.300 -0.328 0.000 2.342 532 W HA -0.160 4.501 4.660 0.002 0.000 0.297 532 W C 2.661 178.762 176.519 -0.698 0.000 1.213 532 W CA 1.322 58.366 57.345 -0.502 0.000 1.251 532 W CB -0.548 28.802 29.460 -0.184 0.000 1.136 532 W HN 0.183 nan 8.180 nan 0.000 0.526 533 E N 0.612 120.494 120.200 -0.530 0.000 2.077 533 E HA -0.240 4.111 4.350 0.002 0.000 0.193 533 E C 2.321 178.841 176.600 -0.133 0.000 0.989 533 E CA 1.932 58.073 56.400 -0.433 0.000 0.800 533 E CB -0.247 29.383 29.700 -0.118 0.000 0.746 533 E HN 0.233 nan 8.360 nan 0.000 0.452 534 S N -0.194 115.421 115.700 -0.141 0.000 2.382 534 S HA -0.119 4.352 4.470 0.002 0.000 0.228 534 S C 2.103 176.690 174.600 -0.022 0.000 1.027 534 S CA 1.213 59.384 58.200 -0.049 0.000 0.991 534 S CB -0.493 62.641 63.200 -0.111 0.000 0.823 534 S HN 0.140 nan 8.310 nan 0.000 0.469 535 V N 0.875 120.647 119.914 -0.237 0.000 2.261 535 V HA -0.093 4.028 4.120 0.002 0.000 0.246 535 V C 2.279 178.364 176.094 -0.014 0.000 1.047 535 V CA 1.986 64.177 62.300 -0.182 0.000 1.015 535 V CB -1.037 30.575 31.823 -0.352 0.000 0.642 535 V HN 0.480 nan 8.190 nan 0.000 0.446 536 F N 0.532 120.476 119.950 -0.010 0.000 2.293 536 F HA -0.114 4.414 4.527 0.002 0.000 0.300 536 F C 2.527 178.339 175.800 0.019 0.000 1.086 536 F CA 1.554 59.568 58.000 0.024 0.000 1.375 536 F CB -1.038 37.958 39.000 -0.007 0.000 1.045 536 F HN 0.084 nan 8.300 nan 0.000 0.516 537 T N -0.922 113.738 114.554 0.176 0.000 2.833 537 T HA -0.132 4.219 4.350 0.002 0.000 0.269 537 T C 2.280 177.012 174.700 0.054 0.000 1.054 537 T CA 1.378 63.549 62.100 0.118 0.000 1.135 537 T CB -0.736 68.196 68.868 0.108 0.000 0.869 537 T HN 0.438 nan 8.240 nan 0.000 0.466 538 G N 0.800 109.634 108.800 0.057 0.000 2.712 538 G HA2 0.152 4.113 3.960 0.002 0.000 0.212 538 G HA3 0.152 4.113 3.960 0.002 0.000 0.212 538 G C 0.518 175.359 174.900 -0.099 0.000 1.142 538 G CA -0.147 44.866 45.100 -0.145 0.000 0.789 538 G HN 0.450 nan 8.290 nan 0.000 0.535 539 L N 3.186 124.320 121.223 -0.149 0.000 2.387 539 L HA 0.288 4.629 4.340 0.002 0.000 0.267 539 L C 0.528 177.313 176.870 -0.142 0.000 1.197 539 L CA -0.506 53.992 54.840 -0.569 0.000 1.070 539 L CB -0.227 41.369 42.059 -0.771 0.000 1.349 539 L HN 0.066 nan 8.230 nan 0.000 0.422 540 T N -3.269 111.380 114.554 0.158 0.000 2.952 540 T HA 0.396 4.747 4.350 0.002 0.000 0.286 540 T C 0.253 175.274 174.700 0.535 0.000 1.024 540 T CA -0.657 61.646 62.100 0.338 0.000 1.029 540 T CB 1.185 70.236 68.868 0.305 0.000 1.094 540 T HN 0.575 nan 8.240 nan 0.000 0.515 541 H N -1.276 117.940 119.070 0.243 0.000 2.756 541 H HA -0.122 4.435 4.556 0.002 0.000 0.315 541 H C 0.059 175.480 175.328 0.154 0.000 1.210 541 H CA 0.514 56.660 56.048 0.164 0.000 1.150 541 H CB -1.698 28.127 29.762 0.104 0.000 1.463 541 H HN 0.752 nan 8.280 nan 0.000 0.427 542 I N 0.350 121.084 120.570 0.273 0.000 2.779 542 I HA -0.008 4.163 4.170 0.002 0.000 0.285 542 I C 0.782 176.897 176.117 -0.003 0.000 1.134 542 I CA -0.104 61.271 61.300 0.124 0.000 1.398 542 I CB 0.481 38.535 38.000 0.090 0.000 1.404 542 I HN 0.294 nan 8.210 nan 0.000 0.587 543 D N 5.913 126.249 120.400 -0.106 0.000 2.358 543 D HA 0.111 4.752 4.640 0.002 0.000 0.258 543 D C 0.745 176.966 176.300 -0.132 0.000 1.223 543 D CA 0.273 54.133 54.000 -0.233 0.000 0.886 543 D CB 1.659 42.054 40.800 -0.676 0.000 1.120 543 D HN 0.665 nan 8.370 nan 0.000 0.482 544 A N 4.421 127.195 122.820 -0.076 0.000 1.908 544 A HA -0.267 4.054 4.320 0.002 0.000 0.218 544 A C 1.954 179.548 177.584 0.016 0.000 1.181 544 A CA 1.855 53.882 52.037 -0.017 0.000 0.627 544 A CB -0.775 18.221 19.000 -0.006 0.000 0.818 544 A HN 0.835 nan 8.150 nan 0.000 0.445 545 H N -1.189 117.818 119.070 -0.105 0.000 2.387 545 H HA -0.082 4.475 4.556 0.002 0.000 0.299 545 H C 1.647 177.066 175.328 0.152 0.000 1.090 545 H CA 1.981 58.016 56.048 -0.022 0.000 1.332 545 H CB -0.369 29.348 29.762 -0.075 0.000 1.386 545 H HN 0.579 nan 8.280 nan 0.000 0.516 546 F N -0.738 119.181 119.950 -0.052 0.000 2.163 546 F HA -0.140 4.388 4.527 0.002 0.000 0.297 546 F C 2.601 178.333 175.800 -0.113 0.000 1.094 546 F CA 0.207 58.150 58.000 -0.095 0.000 1.290 546 F CB -0.090 38.891 39.000 -0.032 0.000 1.017 546 F HN 0.170 nan 8.300 nan 0.000 0.483 547 L N -0.399 120.882 121.223 0.096 0.000 2.012 547 L HA -0.268 4.073 4.340 0.002 0.000 0.210 547 L C 2.741 179.564 176.870 -0.078 0.000 1.073 547 L CA 1.516 56.351 54.840 -0.008 0.000 0.748 547 L CB -0.444 41.602 42.059 -0.021 0.000 0.891 547 L HN 0.143 nan 8.230 nan 0.000 0.431 548 S N -0.722 114.929 115.700 -0.081 0.000 2.359 548 S HA -0.281 4.190 4.470 0.002 0.000 0.224 548 S C 1.847 176.384 174.600 -0.106 0.000 1.035 548 S CA 1.705 59.838 58.200 -0.112 0.000 1.018 548 S CB -0.107 63.047 63.200 -0.076 0.000 0.876 548 S HN 0.521 nan 8.310 nan 0.000 0.448 549 Q N -0.203 119.527 119.800 -0.117 0.000 2.084 549 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 549 Q C 2.485 178.449 176.000 -0.060 0.000 0.978 549 Q CA 1.943 57.686 55.803 -0.099 0.000 0.844 549 Q CB -0.417 28.245 28.738 -0.126 0.000 0.898 549 Q HN 0.878 nan 8.270 nan 0.000 0.426 550 T N -1.136 113.386 114.554 -0.053 0.000 2.904 550 T HA -0.070 4.281 4.350 0.002 0.000 0.267 550 T C 1.618 176.314 174.700 -0.007 0.000 1.059 550 T CA 0.810 62.885 62.100 -0.042 0.000 1.137 550 T CB -0.039 68.810 68.868 -0.032 0.000 0.879 550 T HN 0.125 nan 8.240 nan 0.000 0.467 551 K N 1.094 121.466 120.400 -0.045 0.000 2.025 551 K HA -0.066 4.255 4.320 0.002 0.000 0.207 551 K C 2.741 179.434 176.600 0.155 0.000 1.049 551 K CA 1.503 57.792 56.287 0.003 0.000 0.933 551 K CB -0.233 32.009 32.500 -0.430 0.000 0.714 551 K HN 0.475 nan 8.250 nan 0.000 0.438 552 Q N 0.097 119.938 119.800 0.067 0.000 2.167 552 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 552 Q C 1.969 178.008 176.000 0.066 0.000 0.970 552 Q CA 1.138 56.994 55.803 0.090 0.000 0.855 552 Q CB -0.048 28.716 28.738 0.044 0.000 0.911 552 Q HN 0.320 nan 8.270 nan 0.000 0.438 553 A N 0.141 122.981 122.820 0.034 0.000 2.168 553 A HA 0.136 4.458 4.320 0.002 0.000 0.215 553 A C 1.597 179.194 177.584 0.020 0.000 1.152 553 A CA 0.931 52.975 52.037 0.012 0.000 0.716 553 A CB -0.532 18.455 19.000 -0.022 0.000 0.794 553 A HN 0.475 nan 8.150 nan 0.000 0.465 554 G N -0.127 108.709 108.800 0.060 0.000 2.160 554 G HA2 -0.226 3.735 3.960 0.002 0.000 0.251 554 G HA3 -0.226 3.735 3.960 0.002 0.000 0.251 554 G C -0.346 174.568 174.900 0.024 0.000 1.008 554 G CA 0.247 45.381 45.100 0.057 0.000 0.724 554 G HN 0.529 nan 8.290 nan 0.000 0.514 555 D N 0.525 120.935 120.400 0.016 0.000 2.382 555 D HA 0.178 4.820 4.640 0.002 0.000 0.240 555 D C 0.719 177.035 176.300 0.026 0.000 1.146 555 D CA -0.078 53.917 54.000 -0.007 0.000 0.897 555 D CB 0.417 41.186 40.800 -0.052 0.000 1.197 555 D HN 0.193 nan 8.370 nan 0.000 0.432 556 N N 0.657 119.378 118.700 0.036 0.000 2.530 556 N HA 0.105 4.847 4.740 0.002 0.000 0.273 556 N C 0.092 175.713 175.510 0.184 0.000 1.173 556 N CA -0.179 52.885 53.050 0.022 0.000 0.967 556 N CB 0.229 38.772 38.487 0.093 0.000 1.109 556 N HN 0.363 nan 8.380 nan 0.000 0.453 557 F N -0.952 119.041 119.950 0.072 0.000 2.983 557 F HA -0.165 4.363 4.527 0.002 0.000 0.288 557 F C -1.096 174.785 175.800 0.134 0.000 0.980 557 F CA -0.354 57.717 58.000 0.118 0.000 0.965 557 F CB -1.396 37.663 39.000 0.099 0.000 0.967 557 F HN 0.516 nan 8.300 nan 0.000 0.800 558 P HA -0.276 nan 4.420 nan 0.000 0.217 558 P C 1.571 178.993 177.300 0.202 0.000 1.148 558 P CA 1.877 65.069 63.100 0.152 0.000 0.828 558 P CB -0.002 31.755 31.700 0.096 0.000 0.783 559 Y N 0.788 121.201 120.300 0.187 0.000 2.163 559 Y HA -0.112 4.439 4.550 0.002 0.000 0.288 559 Y C 2.587 178.693 175.900 0.344 0.000 1.136 559 Y CA 1.408 59.660 58.100 0.254 0.000 1.147 559 Y CB -0.946 37.701 38.460 0.311 0.000 0.987 559 Y HN -0.261 nan 8.280 nan 0.000 0.509 560 L N -1.342 120.176 121.223 0.491 0.000 2.083 560 L HA -0.220 4.121 4.340 0.002 0.000 0.209 560 L C 2.251 179.376 176.870 0.425 0.000 1.083 560 L CA 1.036 56.107 54.840 0.385 0.000 0.752 560 L CB -0.773 41.353 42.059 0.112 0.000 0.899 560 L HN 0.131 nan 8.230 nan 0.000 0.433 561 V N 0.171 120.261 119.914 0.292 0.000 2.307 561 V HA -0.262 3.859 4.120 0.002 0.000 0.245 561 V C 2.753 178.985 176.094 0.229 0.000 1.045 561 V CA 1.848 64.262 62.300 0.190 0.000 1.024 561 V CB -0.837 30.933 31.823 -0.087 0.000 0.651 561 V HN 0.473 nan 8.190 nan 0.000 0.449 562 A N -1.461 121.441 122.820 0.137 0.000 1.972 562 A HA -0.245 4.077 4.320 0.002 0.000 0.219 562 A C 2.133 179.791 177.584 0.123 0.000 1.169 562 A CA 1.829 53.935 52.037 0.115 0.000 0.635 562 A CB -0.690 18.344 19.000 0.056 0.000 0.810 562 A HN 0.615 nan 8.150 nan 0.000 0.446 563 Y N 0.004 120.308 120.300 0.008 0.000 2.220 563 Y HA -0.167 4.384 4.550 0.002 0.000 0.291 563 Y C 2.627 178.560 175.900 0.055 0.000 1.129 563 Y CA 2.089 60.187 58.100 -0.004 0.000 1.161 563 Y CB -0.262 38.188 38.460 -0.017 0.000 0.997 563 Y HN 0.448 nan 8.280 nan 0.000 0.522 564 Q N 0.467 120.382 119.800 0.193 0.000 2.084 564 Q HA -0.170 4.172 4.340 0.002 0.000 0.202 564 Q C 2.240 178.169 176.000 -0.118 0.000 0.978 564 Q CA 2.154 57.945 55.803 -0.020 0.000 0.844 564 Q CB -0.652 28.150 28.738 0.106 0.000 0.898 564 Q HN 0.454 nan 8.270 nan 0.000 0.426 565 A N -0.607 122.242 122.820 0.049 0.000 1.902 565 A HA -0.182 4.139 4.320 0.002 0.000 0.217 565 A C 2.325 179.933 177.584 0.040 0.000 1.181 565 A CA 1.968 53.970 52.037 -0.059 0.000 0.623 565 A CB -1.129 17.765 19.000 -0.177 0.000 0.818 565 A HN 0.519 nan 8.150 nan 0.000 0.443 566 T N -0.322 114.304 114.554 0.119 0.000 2.684 566 T HA -0.134 4.218 4.350 0.002 0.000 0.267 566 T C 1.872 176.498 174.700 -0.124 0.000 1.036 566 T CA 1.654 63.793 62.100 0.066 0.000 1.148 566 T CB -0.442 68.279 68.868 -0.246 0.000 0.863 566 T HN 0.158 nan 8.240 nan 0.000 0.436 567 V N 0.864 120.599 119.914 -0.298 0.000 2.343 567 V HA -0.205 3.916 4.120 0.002 0.000 0.247 567 V C 2.830 178.809 176.094 -0.191 0.000 1.051 567 V CA 1.381 63.505 62.300 -0.293 0.000 1.036 567 V CB -0.761 30.762 31.823 -0.499 0.000 0.654 567 V HN 0.622 nan 8.190 nan 0.000 0.451 568 C N 0.136 119.311 119.300 -0.207 0.000 2.432 568 C HA -0.116 4.345 4.460 0.002 0.000 0.277 568 C C 3.100 178.034 174.990 -0.094 0.000 1.249 568 C CA 0.811 59.712 59.018 -0.196 0.000 1.725 568 C CB -1.381 26.188 27.740 -0.284 0.000 2.028 568 C HN 0.636 nan 8.230 nan 0.000 0.477 569 A N 0.654 123.476 122.820 0.003 0.000 1.883 569 A HA -0.224 4.097 4.320 0.002 0.000 0.217 569 A C 2.204 179.805 177.584 0.029 0.000 1.186 569 A CA 1.712 53.800 52.037 0.084 0.000 0.624 569 A CB -0.577 18.586 19.000 0.272 0.000 0.822 569 A HN 0.675 nan 8.150 nan 0.000 0.444 570 R N -0.752 119.750 120.500 0.004 0.000 2.120 570 R HA -0.023 4.319 4.340 0.002 0.000 0.234 570 R C 2.026 178.322 176.300 -0.007 0.000 1.123 570 R CA 1.110 57.208 56.100 -0.004 0.000 0.975 570 R CB -0.317 29.978 30.300 -0.008 0.000 0.866 570 R HN 0.496 nan 8.270 nan 0.000 0.446 571 A N 0.197 123.003 122.820 -0.025 0.000 2.275 571 A HA 0.001 4.322 4.320 0.002 0.000 0.212 571 A C 0.343 177.864 177.584 -0.106 0.000 1.201 571 A CA -0.076 51.934 52.037 -0.045 0.000 0.843 571 A CB 0.119 19.097 19.000 -0.037 0.000 0.873 571 A HN 0.337 nan 8.150 nan 0.000 0.492 572 Q N -2.029 117.722 119.800 -0.082 0.000 2.475 572 Q HA -0.229 4.112 4.340 0.002 0.000 0.280 572 Q C 0.185 176.024 176.000 -0.269 0.000 1.234 572 Q CA 0.380 56.123 55.803 -0.101 0.000 0.873 572 Q CB -2.066 26.661 28.738 -0.019 0.000 1.256 572 Q HN 0.898 nan 8.270 nan 0.000 0.475 573 A N 0.707 123.393 122.820 -0.224 0.000 2.330 573 A HA 0.869 5.191 4.320 0.002 0.000 0.329 573 A C -2.337 175.117 177.584 -0.217 0.000 1.135 573 A CA -1.401 50.481 52.037 -0.258 0.000 0.817 573 A CB 1.109 19.963 19.000 -0.243 0.000 1.269 573 A HN 0.032 nan 8.150 nan 0.000 0.469 574 P HA 0.347 nan 4.420 nan 0.000 0.278 574 P C -2.773 174.200 177.300 -0.544 0.000 1.258 574 P CA -1.497 61.417 63.100 -0.310 0.000 0.811 574 P CB 0.490 32.079 31.700 -0.185 0.000 1.063 575 P HA 0.176 nan 4.420 nan 0.000 0.274 575 P C -2.018 174.661 177.300 -1.035 0.000 1.256 575 P CA -1.543 60.896 63.100 -1.103 0.000 0.795 575 P CB -0.712 30.204 31.700 -1.306 0.000 1.038 576 P HA -0.156 nan 4.420 nan 0.000 0.216 576 P C 0.705 177.720 177.300 -0.475 0.000 1.154 576 P CA 2.009 64.712 63.100 -0.663 0.000 0.865 576 P CB -0.037 31.334 31.700 -0.548 0.000 0.789 577 S N -4.169 111.210 115.700 -0.535 0.000 2.819 577 S HA 0.400 4.871 4.470 0.002 0.000 0.299 577 S C -1.176 173.263 174.600 -0.268 0.000 1.192 577 S CA -0.832 57.232 58.200 -0.225 0.000 0.847 577 S CB 0.289 63.527 63.200 0.063 0.000 1.224 577 S HN 0.046 nan 8.310 nan 0.000 0.537 578 W N 1.576 122.951 121.300 0.125 0.000 2.357 578 W HA 0.314 4.976 4.660 0.002 0.000 0.386 578 W C -0.225 176.381 176.519 0.145 0.000 0.889 578 W CA -0.467 56.959 57.345 0.135 0.000 2.425 578 W CB 0.266 29.762 29.460 0.058 0.000 1.244 578 W HN 0.873 nan 8.180 nan 0.000 0.646 579 D N -1.062 119.561 120.400 0.371 0.000 2.354 579 D HA -0.017 4.625 4.640 0.002 0.000 0.247 579 D C 1.604 177.992 176.300 0.147 0.000 1.138 579 D CA -0.071 54.057 54.000 0.213 0.000 0.958 579 D CB 1.107 41.991 40.800 0.139 0.000 1.144 579 D HN -0.118 nan 8.370 nan 0.000 0.458 580 Q N 0.697 120.536 119.800 0.065 0.000 2.182 580 Q HA -0.313 4.029 4.340 0.002 0.000 0.213 580 Q C 1.905 177.858 176.000 -0.080 0.000 1.000 580 Q CA 1.740 57.551 55.803 0.013 0.000 0.889 580 Q CB -0.668 28.061 28.738 -0.016 0.000 0.932 580 Q HN 0.775 nan 8.270 nan 0.000 0.415 581 M N -1.134 118.332 119.600 -0.223 0.000 2.192 581 M HA -0.207 4.275 4.480 0.002 0.000 0.259 581 M C 0.468 176.344 176.300 -0.708 0.000 1.071 581 M CA 1.757 56.729 55.300 -0.547 0.000 1.082 581 M CB -0.064 32.050 32.600 -0.811 0.000 1.373 581 M HN 0.270 nan 8.290 nan 0.000 0.408 582 W N 0.106 121.389 121.300 -0.029 0.000 3.102 582 W HA 0.196 4.857 4.660 0.002 0.000 0.401 582 W C 1.591 178.119 176.519 0.015 0.000 1.070 582 W CA -0.490 56.800 57.345 -0.092 0.000 1.921 582 W CB -0.044 29.278 29.460 -0.230 0.000 1.118 582 W HN 0.208 nan 8.180 nan 0.000 0.647 583 K N 0.281 120.788 120.400 0.177 0.000 2.281 583 K HA -0.204 4.117 4.320 0.002 0.000 0.203 583 K C 1.727 178.405 176.600 0.129 0.000 1.046 583 K CA 1.752 58.156 56.287 0.194 0.000 0.938 583 K CB -1.097 31.463 32.500 0.099 0.000 0.737 583 K HN 0.310 nan 8.250 nan 0.000 0.458 584 C N -0.255 119.055 119.300 0.016 0.000 2.443 584 C HA 0.175 4.636 4.460 0.002 0.000 0.290 584 C C 1.730 176.657 174.990 -0.106 0.000 1.476 584 C CA -0.242 58.727 59.018 -0.082 0.000 1.772 584 C CB -1.309 26.273 27.740 -0.263 0.000 1.714 584 C HN 0.519 nan 8.230 nan 0.000 0.562 585 L N -0.051 121.190 121.223 0.030 0.000 2.693 585 L HA 0.235 4.577 4.340 0.002 0.000 0.235 585 L C 2.471 179.547 176.870 0.343 0.000 1.127 585 L CA -0.183 54.724 54.840 0.112 0.000 0.914 585 L CB -0.461 41.606 42.059 0.013 0.000 1.193 585 L HN 0.228 nan 8.230 nan 0.000 0.502 586 I N 1.249 122.009 120.570 0.316 0.000 2.208 586 I HA -0.322 3.849 4.170 0.002 0.000 0.245 586 I C 2.529 178.697 176.117 0.085 0.000 1.097 586 I CA 1.718 63.095 61.300 0.128 0.000 1.363 586 I CB -0.272 37.744 38.000 0.027 0.000 1.051 586 I HN 0.395 nan 8.210 nan 0.000 0.413 587 R N 0.253 120.824 120.500 0.117 0.000 2.200 587 R HA -0.171 4.170 4.340 0.002 0.000 0.234 587 R C 1.633 177.999 176.300 0.110 0.000 1.127 587 R CA 1.408 57.570 56.100 0.103 0.000 0.989 587 R CB -0.051 30.328 30.300 0.131 0.000 0.869 587 R HN 0.359 nan 8.270 nan 0.000 0.459 588 L N 0.116 121.430 121.223 0.152 0.000 2.693 588 L HA 0.185 4.526 4.340 0.002 0.000 0.235 588 L C 1.839 178.803 176.870 0.157 0.000 1.127 588 L CA 0.423 55.351 54.840 0.147 0.000 0.914 588 L CB -0.008 42.152 42.059 0.168 0.000 1.193 588 L HN 0.040 nan 8.230 nan 0.000 0.502 589 K N 1.339 121.841 120.400 0.171 0.000 2.071 589 K HA -0.236 4.085 4.320 0.002 0.000 0.217 589 K C -0.637 176.033 176.600 0.117 0.000 1.054 589 K CA 2.213 58.600 56.287 0.168 0.000 0.937 589 K CB -0.900 31.547 32.500 -0.088 0.000 0.719 589 K HN 0.190 nan 8.250 nan 0.000 0.454 590 P HA -0.122 nan 4.420 nan 0.000 0.223 590 P C 0.721 178.069 177.300 0.080 0.000 1.144 590 P CA 1.752 64.883 63.100 0.051 0.000 0.783 590 P CB -0.005 31.712 31.700 0.027 0.000 0.771 591 T N -5.259 109.362 114.554 0.111 0.000 2.990 591 T HA 0.174 4.525 4.350 0.002 0.000 0.250 591 T C 0.656 175.491 174.700 0.225 0.000 1.041 591 T CA -0.107 62.077 62.100 0.141 0.000 1.010 591 T CB -0.556 68.381 68.868 0.116 0.000 1.003 591 T HN -0.076 nan 8.240 nan 0.000 0.499 592 L N 4.300 125.631 121.223 0.181 0.000 2.410 592 L HA 0.437 4.779 4.340 0.002 0.000 0.273 592 L C 0.523 177.491 176.870 0.164 0.000 1.152 592 L CA -0.510 54.402 54.840 0.120 0.000 0.855 592 L CB 0.059 42.188 42.059 0.117 0.000 1.129 592 L HN 0.519 nan 8.230 nan 0.000 0.463 593 H N 1.527 120.609 119.070 0.021 0.000 2.990 593 H HA 0.655 5.213 4.556 0.002 0.000 0.336 593 H C 0.042 175.363 175.328 -0.012 0.000 1.306 593 H CA -0.295 55.760 56.048 0.012 0.000 1.118 593 H CB 1.270 31.040 29.762 0.012 0.000 1.856 593 H HN 0.740 nan 8.280 nan 0.000 0.538 594 G N 0.693 109.528 108.800 0.058 0.000 2.741 594 G HA2 -0.175 3.786 3.960 0.002 0.000 0.222 594 G HA3 -0.175 3.786 3.960 0.002 0.000 0.222 594 G C -2.861 171.997 174.900 -0.070 0.000 1.364 594 G CA -0.437 44.658 45.100 -0.009 0.000 0.866 594 G HN 0.761 nan 8.290 nan 0.000 0.555 595 P HA 0.376 nan 4.420 nan 0.000 0.276 595 P C -0.046 177.164 177.300 -0.149 0.000 1.244 595 P CA 0.054 63.094 63.100 -0.100 0.000 0.801 595 P CB 0.811 32.466 31.700 -0.075 0.000 1.006 596 T N 3.163 117.607 114.554 -0.184 0.000 2.832 596 T HA 0.278 4.629 4.350 0.002 0.000 0.296 596 T C -2.186 172.383 174.700 -0.219 0.000 0.968 596 T CA -1.057 60.894 62.100 -0.249 0.000 1.107 596 T CB -0.071 68.600 68.868 -0.328 0.000 0.916 596 T HN 0.275 nan 8.240 nan 0.000 0.517 597 P HA 0.227 nan 4.420 nan 0.000 0.247 597 P C -0.496 176.633 177.300 -0.286 0.000 1.756 597 P CA -0.627 62.358 63.100 -0.191 0.000 1.117 597 P CB -0.065 31.538 31.700 -0.162 0.000 1.869 598 L N 3.449 124.520 121.223 -0.254 0.000 2.500 598 L HA 0.024 4.365 4.340 0.002 0.000 0.272 598 L C 0.930 177.592 176.870 -0.347 0.000 1.149 598 L CA 0.653 55.311 54.840 -0.303 0.000 0.897 598 L CB -0.262 41.665 42.059 -0.221 0.000 1.178 598 L HN 0.307 nan 8.230 nan 0.000 0.473 599 L N 5.932 126.814 121.223 -0.568 0.000 2.202 599 L HA 0.100 4.442 4.340 0.002 0.000 0.205 599 L C -0.420 176.011 176.870 -0.732 0.000 1.083 599 L CA 0.165 54.563 54.840 -0.736 0.000 0.790 599 L CB -0.307 41.036 42.059 -1.193 0.000 0.942 599 L HN 0.695 nan 8.230 nan 0.000 0.452 600 Y N -3.138 116.988 120.300 -0.290 0.000 2.814 600 Y HA 0.483 5.034 4.550 0.002 0.000 0.348 600 Y C -0.881 174.848 175.900 -0.285 0.000 1.245 600 Y CA -2.253 55.547 58.100 -0.501 0.000 1.086 600 Y CB 0.442 38.261 38.460 -1.068 0.000 1.373 600 Y HN -0.237 nan 8.280 nan 0.000 0.451 601 R N 1.030 121.526 120.500 -0.007 0.000 2.338 601 R HA 0.668 5.009 4.340 0.002 0.000 0.317 601 R C -0.441 175.927 176.300 0.112 0.000 0.968 601 R CA -0.552 55.586 56.100 0.063 0.000 0.849 601 R CB 1.199 31.514 30.300 0.026 0.000 1.128 601 R HN 0.807 nan 8.270 nan 0.000 0.448 602 L N 1.187 122.517 121.223 0.179 0.000 2.966 602 L HA 0.414 4.755 4.340 0.002 0.000 0.262 602 L C 0.784 177.728 176.870 0.124 0.000 1.165 602 L CA -0.197 54.724 54.840 0.136 0.000 0.978 602 L CB 1.091 43.260 42.059 0.183 0.000 1.337 602 L HN 0.849 nan 8.230 nan 0.000 0.563 603 G N -0.233 108.655 108.800 0.146 0.000 2.435 603 G HA2 0.558 4.519 3.960 0.002 0.000 0.296 603 G HA3 0.558 4.519 3.960 0.002 0.000 0.296 603 G C -1.692 173.276 174.900 0.113 0.000 1.240 603 G CA -0.041 45.133 45.100 0.123 0.000 0.872 603 G HN -0.062 nan 8.290 nan 0.000 0.480 604 A N -0.824 122.058 122.820 0.104 0.000 2.388 604 A HA 0.616 4.938 4.320 0.002 0.000 0.257 604 A C -0.180 177.442 177.584 0.064 0.000 1.095 604 A CA -0.150 51.931 52.037 0.073 0.000 0.791 604 A CB 0.738 19.777 19.000 0.065 0.000 1.029 604 A HN 1.354 nan 8.150 nan 0.000 0.489 605 V N 3.189 123.114 119.914 0.018 0.000 2.378 605 V HA 0.245 4.367 4.120 0.002 0.000 0.288 605 V C 0.384 176.457 176.094 -0.034 0.000 1.016 605 V CA -0.143 62.137 62.300 -0.034 0.000 0.840 605 V CB 1.031 32.818 31.823 -0.060 0.000 0.994 605 V HN 1.101 nan 8.190 nan 0.000 0.431 606 Q N 2.497 122.268 119.800 -0.048 0.000 2.387 606 Q HA 0.163 4.504 4.340 0.002 0.000 0.212 606 Q C 1.065 177.039 176.000 -0.044 0.000 0.925 606 Q CA 0.320 56.108 55.803 -0.025 0.000 0.901 606 Q CB 0.112 28.857 28.738 0.011 0.000 1.020 606 Q HN 0.781 nan 8.270 nan 0.000 0.545 607 N N 1.220 119.866 118.700 -0.090 0.000 2.371 607 N HA -0.037 4.704 4.740 0.002 0.000 0.243 607 N C -0.655 174.800 175.510 -0.092 0.000 1.287 607 N CA 0.089 53.082 53.050 -0.094 0.000 0.911 607 N CB 0.575 38.965 38.487 -0.162 0.000 1.142 607 N HN 0.007 nan 8.380 nan 0.000 0.451 608 E N -0.351 119.806 120.200 -0.072 0.000 2.425 608 E HA 0.156 4.507 4.350 0.002 0.000 0.258 608 E C -0.662 175.881 176.600 -0.095 0.000 1.151 608 E CA -0.049 56.312 56.400 -0.065 0.000 0.958 608 E CB 0.680 30.352 29.700 -0.047 0.000 0.968 608 E HN 0.204 nan 8.360 nan 0.000 0.451 609 V N 0.963 120.827 119.914 -0.083 0.000 2.876 609 V HA 0.379 4.500 4.120 0.002 0.000 0.312 609 V C -0.211 175.836 176.094 -0.079 0.000 1.085 609 V CA -0.659 61.581 62.300 -0.100 0.000 0.945 609 V CB 2.268 34.031 31.823 -0.100 0.000 1.017 609 V HN 0.699 nan 8.190 nan 0.000 0.428 610 T N 0.850 115.353 114.554 -0.086 0.000 2.876 610 T HA 0.520 4.872 4.350 0.002 0.000 0.289 610 T C 0.297 174.962 174.700 -0.059 0.000 1.014 610 T CA 0.290 62.353 62.100 -0.060 0.000 0.986 610 T CB 1.506 70.342 68.868 -0.052 0.000 1.021 610 T HN 0.963 nan 8.240 nan 0.000 0.458 611 T N -0.371 114.160 114.554 -0.038 0.000 3.228 611 T HA 0.156 4.507 4.350 0.002 0.000 0.278 611 T C 1.362 176.061 174.700 -0.002 0.000 1.014 611 T CA 0.247 62.330 62.100 -0.029 0.000 0.904 611 T CB -0.394 68.456 68.868 -0.030 0.000 1.110 611 T HN 0.652 nan 8.240 nan 0.000 0.541 612 T N -1.984 112.572 114.554 0.004 0.000 3.107 612 T HA 0.104 4.455 4.350 0.002 0.000 0.249 612 T C 0.707 175.418 174.700 0.019 0.000 1.096 612 T CA -0.305 61.798 62.100 0.005 0.000 1.012 612 T CB -0.514 68.346 68.868 -0.014 0.000 0.977 612 T HN 0.543 nan 8.240 nan 0.000 0.527 613 H N 2.883 121.927 119.070 -0.044 0.000 2.928 613 H HA 0.102 4.659 4.556 0.002 0.000 0.338 613 H C -1.743 173.582 175.328 -0.005 0.000 1.047 613 H CA -1.359 54.667 56.048 -0.037 0.000 1.435 613 H CB 1.462 31.187 29.762 -0.061 0.000 1.428 613 H HN -0.009 nan 8.280 nan 0.000 0.590 614 P HA -0.181 nan 4.420 nan 0.000 0.217 614 P C 1.586 179.006 177.300 0.199 0.000 1.151 614 P CA 1.474 64.574 63.100 0.001 0.000 0.849 614 P CB 0.192 31.821 31.700 -0.119 0.000 0.787 615 I N -1.607 119.219 120.570 0.426 0.000 2.252 615 I HA -0.209 3.962 4.170 0.002 0.000 0.245 615 I C 2.081 178.346 176.117 0.247 0.000 1.102 615 I CA 1.514 63.020 61.300 0.344 0.000 1.385 615 I CB -1.033 37.157 38.000 0.316 0.000 1.064 615 I HN -0.013 nan 8.210 nan 0.000 0.414 616 T N 0.816 115.474 114.554 0.173 0.000 2.708 616 T HA -0.187 4.164 4.350 0.002 0.000 0.266 616 T C 1.878 176.632 174.700 0.089 0.000 1.037 616 T CA 1.382 63.523 62.100 0.068 0.000 1.146 616 T CB -0.170 68.709 68.868 0.018 0.000 0.865 616 T HN 0.310 nan 8.240 nan 0.000 0.435 617 K N 0.041 120.506 120.400 0.109 0.000 2.097 617 K HA -0.110 4.211 4.320 0.002 0.000 0.206 617 K C 2.136 178.809 176.600 0.122 0.000 1.049 617 K CA 1.283 57.623 56.287 0.089 0.000 0.933 617 K CB -0.315 32.230 32.500 0.076 0.000 0.717 617 K HN 0.366 nan 8.250 nan 0.000 0.442 618 Y N 1.876 122.203 120.300 0.045 0.000 2.145 618 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 618 Y C 1.837 177.765 175.900 0.047 0.000 1.145 618 Y CA 1.210 59.334 58.100 0.040 0.000 1.148 618 Y CB -0.081 38.404 38.460 0.043 0.000 0.981 618 Y HN -0.101 nan 8.280 nan 0.000 0.507 619 I N 0.261 120.803 120.570 -0.046 0.000 2.179 619 I HA -0.347 3.824 4.170 0.002 0.000 0.242 619 I C 2.434 178.531 176.117 -0.033 0.000 1.088 619 I CA 1.704 62.950 61.300 -0.090 0.000 1.357 619 I CB -1.309 36.764 38.000 0.122 0.000 1.051 619 I HN 0.376 nan 8.210 nan 0.000 0.409 620 M N 0.465 120.071 119.600 0.011 0.000 2.149 620 M HA -0.207 4.274 4.480 0.002 0.000 0.261 620 M C 2.433 178.716 176.300 -0.027 0.000 1.064 620 M CA 2.139 57.449 55.300 0.016 0.000 1.102 620 M CB -0.480 32.131 32.600 0.018 0.000 1.369 620 M HN 0.268 nan 8.290 nan 0.000 0.408 621 A N -0.529 122.252 122.820 -0.065 0.000 1.898 621 A HA -0.162 4.159 4.320 0.002 0.000 0.216 621 A C 2.256 179.764 177.584 -0.127 0.000 1.181 621 A CA 1.563 53.552 52.037 -0.080 0.000 0.620 621 A CB -1.201 17.768 19.000 -0.052 0.000 0.819 621 A HN 0.618 nan 8.150 nan 0.000 0.442 622 C N -0.801 118.362 119.300 -0.230 0.000 2.425 622 C HA -0.100 4.361 4.460 0.002 0.000 0.277 622 C C 2.750 177.748 174.990 0.014 0.000 1.280 622 C CA 1.343 60.252 59.018 -0.181 0.000 1.744 622 C CB -1.324 26.203 27.740 -0.355 0.000 1.989 622 C HN 0.634 nan 8.230 nan 0.000 0.491 623 M N 0.498 120.113 119.600 0.024 0.000 2.562 623 M HA -0.060 4.421 4.480 0.002 0.000 0.257 623 M C 2.039 178.227 176.300 -0.186 0.000 1.099 623 M CA 0.960 56.178 55.300 -0.137 0.000 1.099 623 M CB -0.258 32.292 32.600 -0.084 0.000 1.427 623 M HN 0.338 nan 8.290 nan 0.000 0.489 624 S N 0.008 115.640 115.700 -0.113 0.000 2.421 624 S HA 0.365 4.836 4.470 0.002 0.000 0.224 624 S C 0.718 175.256 174.600 -0.103 0.000 1.035 624 S CA 0.497 58.636 58.200 -0.101 0.000 0.953 624 S CB 0.245 63.407 63.200 -0.063 0.000 0.810 624 S HN 0.521 nan 8.310 nan 0.000 0.497 625 A N 0.000 122.766 122.820 -0.090 0.000 2.254 625 A HA 0.000 4.321 4.320 0.002 0.000 0.244 625 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 625 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486