REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kqh_1_B DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.552 174.600 -0.080 0.000 1.055 189 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 189 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 190 P HA 0.371 nan 4.420 nan 0.000 0.272 190 P C -2.748 174.515 177.300 -0.061 0.000 1.254 190 P CA -0.594 62.436 63.100 -0.117 0.000 0.795 190 P CB -0.363 31.192 31.700 -0.242 0.000 1.022 191 P HA 0.122 nan 4.420 nan 0.000 0.262 191 P C -0.693 176.656 177.300 0.082 0.000 1.182 191 P CA 0.326 63.444 63.100 0.030 0.000 0.761 191 P CB 0.116 31.828 31.700 0.019 0.000 0.795 192 A N 3.413 126.249 122.820 0.027 0.000 2.386 192 A HA 0.260 4.571 4.320 -0.015 0.000 0.248 192 A C -0.039 177.543 177.584 -0.003 0.000 1.082 192 A CA -0.446 51.613 52.037 0.036 0.000 0.789 192 A CB 0.185 19.191 19.000 0.009 0.000 1.025 192 A HN 0.399 nan 8.150 nan 0.000 0.490 193 V N 3.957 123.853 119.914 -0.030 0.000 2.387 193 V HA 0.192 4.303 4.120 -0.015 0.000 0.260 193 V C -1.889 174.138 176.094 -0.112 0.000 1.054 193 V CA -0.892 61.298 62.300 -0.183 0.000 0.967 193 V CB -0.004 31.557 31.823 -0.437 0.000 1.036 193 V HN 0.781 nan 8.190 nan 0.000 0.481 194 P HA 0.187 nan 4.420 nan 0.000 0.270 194 P C 0.715 177.986 177.300 -0.050 0.000 1.223 194 P CA -0.282 62.769 63.100 -0.082 0.000 0.785 194 P CB 0.698 32.328 31.700 -0.117 0.000 0.923 195 Q N -0.744 119.045 119.800 -0.018 0.000 2.172 195 Q HA 0.006 4.337 4.340 -0.015 0.000 0.200 195 Q C 0.127 176.136 176.000 0.015 0.000 0.964 195 Q CA 1.103 56.911 55.803 0.008 0.000 0.855 195 Q CB 0.028 28.774 28.738 0.014 0.000 0.918 195 Q HN 0.508 nan 8.270 nan 0.000 0.444 196 T N -0.096 114.463 114.554 0.009 0.000 2.932 196 T HA 0.277 4.618 4.350 -0.015 0.000 0.289 196 T C -0.612 174.114 174.700 0.044 0.000 1.039 196 T CA -0.754 61.373 62.100 0.044 0.000 1.024 196 T CB 1.022 69.918 68.868 0.046 0.000 1.090 196 T HN 0.062 nan 8.240 nan 0.000 0.496 197 F N 2.667 122.594 119.950 -0.038 0.000 2.637 197 F HA 0.137 4.656 4.527 -0.014 0.000 0.372 197 F C 0.471 176.238 175.800 -0.054 0.000 1.107 197 F CA 0.654 58.624 58.000 -0.051 0.000 1.325 197 F CB 0.271 39.248 39.000 -0.039 0.000 1.016 197 F HN 0.509 nan 8.300 nan 0.000 0.593 198 Q N 4.142 123.276 119.800 -1.111 0.000 2.438 198 Q HA 0.500 4.831 4.340 -0.015 0.000 0.272 198 Q C -2.260 173.201 176.000 -0.897 0.000 0.994 198 Q CA -0.893 54.448 55.803 -0.770 0.000 0.887 198 Q CB 1.993 30.506 28.738 -0.374 0.000 1.432 198 Q HN 0.528 nan 8.270 nan 0.000 0.392 199 V N 2.062 121.641 119.914 -0.557 0.000 2.370 199 V HA 0.870 4.981 4.120 -0.015 0.000 0.283 199 V C -0.405 175.505 176.094 -0.307 0.000 1.023 199 V CA -0.182 61.875 62.300 -0.406 0.000 0.857 199 V CB 1.033 32.710 31.823 -0.243 0.000 0.985 199 V HN 0.790 nan 8.190 nan 0.000 0.443 200 A N 4.295 126.925 122.820 -0.317 0.000 2.413 200 A HA 0.812 5.124 4.320 -0.015 0.000 0.307 200 A C -0.698 176.687 177.584 -0.331 0.000 1.087 200 A CA -0.658 51.231 52.037 -0.247 0.000 0.750 200 A CB 1.229 20.125 19.000 -0.173 0.000 1.296 200 A HN 0.852 nan 8.150 nan 0.000 0.423 201 H N 0.130 119.098 119.070 -0.171 0.000 2.525 201 H HA 0.580 5.127 4.556 -0.015 0.000 0.340 201 H C -1.432 173.751 175.328 -0.241 0.000 1.168 201 H CA -0.378 55.540 56.048 -0.215 0.000 1.247 201 H CB 1.997 31.552 29.762 -0.345 0.000 1.568 201 H HN 0.420 nan 8.280 nan 0.000 0.536 202 L N 2.786 123.965 121.223 -0.073 0.000 2.514 202 L HA 0.176 4.507 4.340 -0.015 0.000 0.257 202 L C -1.035 175.876 176.870 0.069 0.000 1.101 202 L CA -0.171 54.642 54.840 -0.045 0.000 0.911 202 L CB 0.071 42.123 42.059 -0.011 0.000 1.162 202 L HN 0.600 nan 8.230 nan 0.000 0.477 203 H N 3.794 122.882 119.070 0.031 0.000 2.911 203 H HA 0.737 5.284 4.556 -0.015 0.000 0.273 203 H C -0.084 175.242 175.328 -0.004 0.000 1.157 203 H CA -0.171 55.883 56.048 0.010 0.000 1.402 203 H CB 0.817 30.577 29.762 -0.004 0.000 1.463 203 H HN 0.698 nan 8.280 nan 0.000 0.475 204 A N 4.927 127.811 122.820 0.108 0.000 2.454 204 A HA 0.495 4.806 4.320 -0.015 0.000 0.302 204 A C -2.458 175.140 177.584 0.023 0.000 1.079 204 A CA -1.766 50.300 52.037 0.050 0.000 0.731 204 A CB 1.398 20.416 19.000 0.030 0.000 1.299 204 A HN 0.419 nan 8.150 nan 0.000 0.413 205 P HA 0.187 nan 4.420 nan 0.000 0.274 205 P C -0.280 177.019 177.300 -0.003 0.000 1.260 205 P CA 0.338 63.436 63.100 -0.004 0.000 0.793 205 P CB -0.104 31.597 31.700 0.003 0.000 1.048 206 T N -0.212 114.334 114.554 -0.014 0.000 2.181 206 T HA -0.142 4.199 4.350 -0.015 0.000 0.548 206 T C 0.972 175.677 174.700 0.008 0.000 0.864 206 T CA 1.073 63.167 62.100 -0.009 0.000 3.091 206 T CB -1.648 67.218 68.868 -0.004 0.000 1.584 206 T HN 0.799 nan 8.240 nan 0.000 0.354 207 G N 1.693 110.505 108.800 0.020 0.000 2.272 207 G HA2 0.394 4.346 3.960 -0.015 0.000 0.247 207 G HA3 0.394 4.346 3.960 -0.015 0.000 0.247 207 G C 0.809 175.754 174.900 0.074 0.000 1.272 207 G CA 0.021 45.148 45.100 0.046 0.000 0.921 207 G HN 1.352 nan 8.290 nan 0.000 0.495 208 S N -0.010 115.718 115.700 0.047 0.000 2.365 208 S HA -0.043 4.418 4.470 -0.015 0.000 0.126 208 S C 1.890 176.477 174.600 -0.022 0.000 0.626 208 S CA 0.890 59.133 58.200 0.073 0.000 1.493 208 S CB -0.686 62.542 63.200 0.046 0.000 0.946 208 S HN 1.199 nan 8.310 nan 0.000 0.277 209 G N 3.303 112.094 108.800 -0.014 0.000 2.408 209 G HA2 -0.005 3.946 3.960 -0.015 0.000 0.215 209 G HA3 -0.005 3.946 3.960 -0.015 0.000 0.215 209 G C 1.268 176.150 174.900 -0.030 0.000 1.156 209 G CA 0.838 45.936 45.100 -0.003 0.000 0.793 209 G HN 0.784 nan 8.290 nan 0.000 0.535 210 K N 0.881 121.254 120.400 -0.045 0.000 2.515 210 K HA 0.030 4.342 4.320 -0.015 0.000 0.196 210 K C 1.396 177.928 176.600 -0.114 0.000 1.038 210 K CA 1.452 57.705 56.287 -0.056 0.000 0.967 210 K CB 0.004 32.487 32.500 -0.027 0.000 0.780 210 K HN 0.348 nan 8.250 nan 0.000 0.483 211 S N -0.797 114.780 115.700 -0.205 0.000 2.701 211 S HA 0.079 4.540 4.470 -0.015 0.000 0.242 211 S C 1.069 175.546 174.600 -0.206 0.000 1.025 211 S CA -0.004 57.981 58.200 -0.359 0.000 1.016 211 S CB 0.627 63.301 63.200 -0.876 0.000 0.977 211 S HN 0.465 nan 8.310 nan 0.000 0.546 212 T N -0.174 114.351 114.554 -0.049 0.000 3.467 212 T HA 0.322 4.664 4.350 -0.015 0.000 0.258 212 T C 1.444 176.217 174.700 0.123 0.000 0.999 212 T CA -0.113 62.076 62.100 0.148 0.000 1.148 212 T CB -0.261 68.779 68.868 0.287 0.000 1.186 212 T HN 0.065 nan 8.240 nan 0.000 0.401 213 K N 1.130 121.600 120.400 0.118 0.000 2.002 213 K HA 0.030 4.341 4.320 -0.015 0.000 0.209 213 K C 2.327 178.903 176.600 -0.040 0.000 1.048 213 K CA 1.559 57.896 56.287 0.083 0.000 0.930 213 K CB -0.646 31.898 32.500 0.073 0.000 0.714 213 K HN 0.164 nan 8.250 nan 0.000 0.438 214 V N 2.185 122.064 119.914 -0.060 0.000 2.231 214 V HA -0.225 3.887 4.120 -0.015 0.000 0.248 214 V C -0.885 175.142 176.094 -0.112 0.000 1.054 214 V CA 2.069 64.293 62.300 -0.127 0.000 1.015 214 V CB -1.333 30.456 31.823 -0.056 0.000 0.638 214 V HN 0.300 nan 8.190 nan 0.000 0.444 215 P HA -0.150 nan 4.420 nan 0.000 0.217 215 P C 1.612 178.903 177.300 -0.016 0.000 1.150 215 P CA 2.184 65.314 63.100 0.049 0.000 0.832 215 P CB -0.098 31.559 31.700 -0.073 0.000 0.787 216 A N 0.674 123.414 122.820 -0.134 0.000 1.940 216 A HA -0.085 4.227 4.320 -0.015 0.000 0.219 216 A C 2.499 179.982 177.584 -0.167 0.000 1.176 216 A CA 2.205 54.070 52.037 -0.287 0.000 0.631 216 A CB -1.495 17.056 19.000 -0.748 0.000 0.814 216 A HN 0.251 nan 8.150 nan 0.000 0.446 217 A N -1.560 121.163 122.820 -0.161 0.000 1.929 217 A HA 0.020 4.331 4.320 -0.015 0.000 0.216 217 A C 2.055 179.573 177.584 -0.111 0.000 1.176 217 A CA 1.415 53.353 52.037 -0.166 0.000 0.628 217 A CB -0.673 18.165 19.000 -0.269 0.000 0.816 217 A HN 0.546 nan 8.150 nan 0.000 0.444 218 Y N -0.125 120.183 120.300 0.013 0.000 2.220 218 Y HA 0.005 4.547 4.550 -0.014 0.000 0.291 218 Y C 2.907 178.893 175.900 0.144 0.000 1.129 218 Y CA 0.526 58.690 58.100 0.106 0.000 1.161 218 Y CB -0.777 37.703 38.460 0.032 0.000 0.997 218 Y HN 0.304 nan 8.280 nan 0.000 0.522 219 A N 0.175 123.114 122.820 0.199 0.000 1.972 219 A HA -0.141 4.170 4.320 -0.015 0.000 0.219 219 A C 2.469 180.085 177.584 0.054 0.000 1.169 219 A CA 1.692 53.794 52.037 0.108 0.000 0.635 219 A CB -1.204 17.821 19.000 0.041 0.000 0.810 219 A HN 0.400 nan 8.150 nan 0.000 0.446 220 A N -0.559 122.282 122.820 0.035 0.000 1.948 220 A HA -0.249 4.062 4.320 -0.015 0.000 0.220 220 A C 1.976 179.556 177.584 -0.007 0.000 1.177 220 A CA 1.727 53.769 52.037 0.009 0.000 0.636 220 A CB -0.509 18.493 19.000 0.003 0.000 0.815 220 A HN 0.675 nan 8.150 nan 0.000 0.449 221 Q N -1.789 118.014 119.800 0.006 0.000 2.365 221 Q HA 0.295 4.626 4.340 -0.015 0.000 0.203 221 Q C 1.056 176.866 176.000 -0.317 0.000 0.929 221 Q CA 0.340 56.073 55.803 -0.117 0.000 0.948 221 Q CB 0.136 28.843 28.738 -0.051 0.000 1.043 221 Q HN 0.902 nan 8.270 nan 0.000 0.505 222 G N 0.038 108.728 108.800 -0.183 0.000 2.175 222 G HA2 -0.274 3.678 3.960 -0.015 0.000 0.244 222 G HA3 -0.274 3.678 3.960 -0.015 0.000 0.244 222 G C -0.421 174.377 174.900 -0.170 0.000 0.982 222 G CA -0.424 44.562 45.100 -0.190 0.000 0.641 222 G HN 0.283 nan 8.290 nan 0.000 0.527 223 Y N 1.432 121.755 120.300 0.039 0.000 2.377 223 Y HA 0.489 5.030 4.550 -0.015 0.000 0.330 223 Y C 1.085 177.001 175.900 0.026 0.000 1.108 223 Y CA -0.666 57.450 58.100 0.026 0.000 1.308 223 Y CB 0.783 39.257 38.460 0.024 0.000 1.216 223 Y HN -0.119 nan 8.280 nan 0.000 0.518 224 K N 3.532 124.051 120.400 0.198 0.000 2.349 224 K HA 0.326 4.638 4.320 -0.015 0.000 0.288 224 K C -0.833 175.860 176.600 0.156 0.000 1.058 224 K CA -0.181 56.208 56.287 0.170 0.000 0.953 224 K CB 0.784 33.385 32.500 0.168 0.000 0.997 224 K HN 0.392 nan 8.250 nan 0.000 0.477 225 V N 4.319 124.275 119.914 0.071 0.000 2.555 225 V HA 0.402 4.513 4.120 -0.015 0.000 0.302 225 V C -0.510 175.404 176.094 -0.300 0.000 1.038 225 V CA -1.190 61.047 62.300 -0.104 0.000 0.887 225 V CB 1.767 33.525 31.823 -0.109 0.000 0.991 225 V HN 0.543 nan 8.190 nan 0.000 0.434 226 L N 5.488 126.386 121.223 -0.542 0.000 2.333 226 L HA 0.787 5.118 4.340 -0.015 0.000 0.280 226 L C -0.744 175.751 176.870 -0.626 0.000 1.004 226 L CA -0.082 54.270 54.840 -0.814 0.000 0.820 226 L CB 1.892 43.106 42.059 -1.409 0.000 1.247 226 L HN 0.448 nan 8.230 nan 0.000 0.416 227 V N 6.491 126.019 119.914 -0.644 0.000 2.384 227 V HA 0.466 4.578 4.120 -0.015 0.000 0.287 227 V C -0.083 175.731 176.094 -0.467 0.000 1.020 227 V CA -0.495 61.471 62.300 -0.558 0.000 0.850 227 V CB 1.427 32.820 31.823 -0.716 0.000 0.987 227 V HN 0.639 nan 8.190 nan 0.000 0.436 228 L N 5.368 126.289 121.223 -0.503 0.000 2.307 228 L HA 0.632 4.963 4.340 -0.015 0.000 0.284 228 L C -0.094 176.411 176.870 -0.608 0.000 1.023 228 L CA -0.275 54.130 54.840 -0.725 0.000 0.810 228 L CB 1.398 42.726 42.059 -1.219 0.000 1.231 228 L HN 0.598 nan 8.230 nan 0.000 0.423 229 N N 3.227 121.653 118.700 -0.456 0.000 2.235 229 N HA 0.336 5.067 4.740 -0.015 0.000 0.293 229 N C -2.109 173.415 175.510 0.023 0.000 1.083 229 N CA -1.194 51.811 53.050 -0.075 0.000 0.801 229 N CB 3.105 41.700 38.487 0.181 0.000 1.559 229 N HN 0.242 nan 8.380 nan 0.000 0.472 230 P HA -0.086 nan 4.420 nan 0.000 0.216 230 P C 0.671 178.036 177.300 0.108 0.000 1.153 230 P CA 0.910 64.160 63.100 0.250 0.000 0.844 230 P CB 0.331 32.123 31.700 0.153 0.000 0.787 231 S N -0.665 115.083 115.700 0.081 0.000 2.549 231 S HA 0.134 4.595 4.470 -0.015 0.000 0.279 231 S C 1.353 175.967 174.600 0.022 0.000 1.321 231 S CA -0.618 57.605 58.200 0.039 0.000 1.054 231 S CB 0.482 63.696 63.200 0.023 0.000 0.899 231 S HN -0.199 nan 8.310 nan 0.000 0.497 232 V N 5.360 125.279 119.914 0.008 0.000 2.488 232 V HA -0.020 4.091 4.120 -0.015 0.000 0.246 232 V C 2.563 178.645 176.094 -0.021 0.000 1.046 232 V CA 1.963 64.265 62.300 0.002 0.000 1.053 232 V CB -1.232 30.592 31.823 0.002 0.000 0.679 232 V HN 0.970 nan 8.190 nan 0.000 0.458 233 A N 0.301 123.100 122.820 -0.036 0.000 1.858 233 A HA -0.132 4.179 4.320 -0.015 0.000 0.216 233 A C 2.455 179.947 177.584 -0.155 0.000 1.190 233 A CA 2.123 54.118 52.037 -0.070 0.000 0.617 233 A CB -0.974 17.993 19.000 -0.054 0.000 0.827 233 A HN 0.546 nan 8.150 nan 0.000 0.443 234 A N -0.961 121.740 122.820 -0.198 0.000 1.917 234 A HA -0.153 4.158 4.320 -0.015 0.000 0.219 234 A C 2.323 179.653 177.584 -0.423 0.000 1.182 234 A CA 2.572 54.337 52.037 -0.454 0.000 0.633 234 A CB -1.447 17.380 19.000 -0.289 0.000 0.819 234 A HN 0.464 nan 8.150 nan 0.000 0.448 235 T N 0.478 114.994 114.554 -0.064 0.000 2.674 235 T HA -0.115 4.226 4.350 -0.015 0.000 0.265 235 T C 1.832 176.539 174.700 0.012 0.000 1.039 235 T CA 1.579 63.742 62.100 0.104 0.000 1.150 235 T CB -0.440 68.487 68.868 0.100 0.000 0.864 235 T HN 0.377 nan 8.240 nan 0.000 0.427 236 L N 0.613 121.814 121.223 -0.037 0.000 2.083 236 L HA -0.020 4.311 4.340 -0.015 0.000 0.209 236 L C 2.970 179.783 176.870 -0.096 0.000 1.083 236 L CA 1.274 56.088 54.840 -0.044 0.000 0.752 236 L CB -1.025 41.014 42.059 -0.033 0.000 0.899 236 L HN 0.372 nan 8.230 nan 0.000 0.433 237 G N -0.061 108.630 108.800 -0.182 0.000 2.453 237 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.215 237 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.215 237 G C 1.288 176.074 174.900 -0.190 0.000 1.201 237 G CA 0.471 45.433 45.100 -0.231 0.000 0.784 237 G HN 0.155 nan 8.290 nan 0.000 0.545 238 F N 1.986 121.831 119.950 -0.174 0.000 2.192 238 F HA -0.040 4.478 4.527 -0.016 0.000 0.301 238 F C 2.834 178.333 175.800 -0.502 0.000 1.079 238 F CA 0.689 58.498 58.000 -0.319 0.000 1.303 238 F CB -0.923 37.809 39.000 -0.448 0.000 1.024 238 F HN 0.191 nan 8.300 nan 0.000 0.494 239 G N -0.689 107.920 108.800 -0.318 0.000 2.404 239 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.215 239 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.215 239 G C 1.917 176.771 174.900 -0.077 0.000 1.174 239 G CA 0.799 45.744 45.100 -0.259 0.000 0.780 239 G HN 0.460 nan 8.290 nan 0.000 0.537 240 A N -0.278 122.522 122.820 -0.033 0.000 2.019 240 A HA -0.023 4.288 4.320 -0.015 0.000 0.219 240 A C 2.157 179.764 177.584 0.038 0.000 1.164 240 A CA 1.652 53.690 52.037 0.003 0.000 0.644 240 A CB -0.546 18.454 19.000 0.001 0.000 0.805 240 A HN 0.553 nan 8.150 nan 0.000 0.449 241 Y N -0.560 119.715 120.300 -0.042 0.000 2.286 241 Y HA -0.102 4.438 4.550 -0.016 0.000 0.293 241 Y C 2.228 178.145 175.900 0.029 0.000 1.124 241 Y CA 1.588 59.686 58.100 -0.002 0.000 1.178 241 Y CB -0.089 38.389 38.460 0.031 0.000 1.010 241 Y HN 0.181 nan 8.280 nan 0.000 0.536 242 M N -0.371 119.216 119.600 -0.022 0.000 2.213 242 M HA -0.197 4.274 4.480 -0.015 0.000 0.263 242 M C 2.227 178.501 176.300 -0.044 0.000 1.062 242 M CA 1.334 56.631 55.300 -0.005 0.000 1.105 242 M CB -1.247 31.420 32.600 0.111 0.000 1.385 242 M HN 0.223 nan 8.290 nan 0.000 0.417 243 S N 0.930 116.602 115.700 -0.047 0.000 2.383 243 S HA -0.154 4.307 4.470 -0.015 0.000 0.229 243 S C 1.836 176.392 174.600 -0.073 0.000 1.030 243 S CA 1.358 59.538 58.200 -0.033 0.000 1.002 243 S CB -0.077 63.110 63.200 -0.021 0.000 0.829 243 S HN 0.542 nan 8.310 nan 0.000 0.467 244 K N 0.970 121.280 120.400 -0.150 0.000 2.190 244 K HA 0.339 4.651 4.320 -0.015 0.000 0.202 244 K C 2.312 178.755 176.600 -0.263 0.000 1.045 244 K CA 0.778 56.963 56.287 -0.171 0.000 0.976 244 K CB -0.290 32.117 32.500 -0.156 0.000 0.849 244 K HN 0.229 nan 8.250 nan 0.000 0.468 245 A N 1.578 124.109 122.820 -0.482 0.000 2.070 245 A HA -0.137 4.175 4.320 -0.015 0.000 0.220 245 A C 1.155 178.359 177.584 -0.633 0.000 1.159 245 A CA 1.184 52.843 52.037 -0.630 0.000 0.656 245 A CB -0.402 17.919 19.000 -1.132 0.000 0.800 245 A HN 0.345 nan 8.150 nan 0.000 0.453 246 H N -2.296 116.676 119.070 -0.163 0.000 3.367 246 H HA 0.239 4.787 4.556 -0.014 0.000 0.257 246 H C 1.049 176.348 175.328 -0.048 0.000 1.201 246 H CA 0.183 56.187 56.048 -0.073 0.000 1.102 246 H CB 0.068 29.810 29.762 -0.034 0.000 1.656 246 H HN 0.560 nan 8.280 nan 0.000 0.662 247 G N 2.234 111.042 108.800 0.014 0.000 2.363 247 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.286 247 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.286 247 G C 0.028 174.951 174.900 0.038 0.000 0.975 247 G CA 0.886 45.992 45.100 0.010 0.000 1.309 247 G HN 0.521 nan 8.290 nan 0.000 0.491 248 I N -0.095 120.502 120.570 0.045 0.000 2.672 248 I HA 0.158 4.320 4.170 -0.015 0.000 0.274 248 I C -1.311 174.842 176.117 0.060 0.000 1.349 248 I CA -0.913 60.420 61.300 0.054 0.000 1.149 248 I CB 0.875 38.916 38.000 0.068 0.000 1.435 248 I HN 0.035 nan 8.210 nan 0.000 0.444 249 D N 10.101 130.529 120.400 0.048 0.000 2.349 249 D HA 0.222 4.854 4.640 -0.015 0.000 0.266 249 D C -2.163 174.186 176.300 0.081 0.000 1.293 249 D CA -0.593 53.438 54.000 0.053 0.000 0.926 249 D CB 0.746 41.569 40.800 0.039 0.000 1.090 249 D HN 0.313 nan 8.370 nan 0.000 0.502 250 P HA 0.084 nan 4.420 nan 0.000 0.276 250 P C -0.287 177.108 177.300 0.159 0.000 1.252 250 P CA -0.690 62.514 63.100 0.174 0.000 0.802 250 P CB 1.015 32.909 31.700 0.324 0.000 1.035 251 N N 0.972 119.770 118.700 0.162 0.000 2.518 251 N HA 0.193 4.924 4.740 -0.015 0.000 0.266 251 N C -0.204 175.407 175.510 0.168 0.000 1.196 251 N CA 0.152 53.286 53.050 0.139 0.000 0.947 251 N CB 0.428 38.995 38.487 0.133 0.000 1.098 251 N HN 0.316 nan 8.380 nan 0.000 0.450 252 I N 2.108 122.757 120.570 0.130 0.000 2.447 252 I HA 0.317 4.478 4.170 -0.015 0.000 0.287 252 I C 0.104 176.283 176.117 0.102 0.000 1.023 252 I CA -0.395 60.982 61.300 0.128 0.000 1.083 252 I CB 1.464 39.520 38.000 0.092 0.000 1.245 252 I HN 0.267 nan 8.210 nan 0.000 0.434 253 R N 4.152 124.714 120.500 0.103 0.000 2.371 253 R HA 0.615 4.946 4.340 -0.015 0.000 0.312 253 R C -0.222 176.123 176.300 0.075 0.000 0.980 253 R CA -0.423 55.730 56.100 0.088 0.000 0.867 253 R CB 2.249 32.611 30.300 0.103 0.000 1.163 253 R HN 0.817 nan 8.270 nan 0.000 0.492 254 T N -2.406 112.185 114.554 0.062 0.000 2.804 254 T HA 0.397 4.738 4.350 -0.015 0.000 0.290 254 T C 1.057 175.783 174.700 0.044 0.000 1.099 254 T CA -0.438 61.692 62.100 0.049 0.000 1.011 254 T CB 1.669 70.560 68.868 0.038 0.000 1.291 254 T HN 0.366 nan 8.240 nan 0.000 0.523 255 G N -0.111 108.707 108.800 0.030 0.000 2.394 255 G HA2 -0.028 3.923 3.960 -0.015 0.000 0.215 255 G HA3 -0.028 3.923 3.960 -0.015 0.000 0.215 255 G C 1.468 176.385 174.900 0.029 0.000 1.165 255 G CA 1.192 46.309 45.100 0.027 0.000 0.784 255 G HN 1.251 nan 8.290 nan 0.000 0.535 256 V N -2.591 117.337 119.914 0.024 0.000 2.788 256 V HA 0.400 4.511 4.120 -0.015 0.000 0.251 256 V C 0.975 177.086 176.094 0.028 0.000 1.068 256 V CA 0.733 63.047 62.300 0.025 0.000 1.090 256 V CB -0.249 31.585 31.823 0.019 0.000 0.710 256 V HN 0.205 nan 8.190 nan 0.000 0.467 257 R N -0.483 120.036 120.500 0.031 0.000 2.584 257 R HA 0.585 4.916 4.340 -0.015 0.000 0.276 257 R C -1.584 174.742 176.300 0.043 0.000 1.046 257 R CA -0.165 55.956 56.100 0.034 0.000 0.906 257 R CB 2.338 32.655 30.300 0.029 0.000 1.215 257 R HN 0.337 nan 8.270 nan 0.000 0.449 258 T N 5.201 119.782 114.554 0.045 0.000 2.985 258 T HA 0.432 4.773 4.350 -0.015 0.000 0.315 258 T C -0.387 174.344 174.700 0.051 0.000 1.001 258 T CA -0.434 61.697 62.100 0.053 0.000 1.016 258 T CB 0.445 69.345 68.868 0.054 0.000 0.993 258 T HN 0.351 nan 8.240 nan 0.000 0.454 259 I N 2.821 123.425 120.570 0.057 0.000 2.354 259 I HA 0.407 4.568 4.170 -0.015 0.000 0.292 259 I C 0.192 176.347 176.117 0.063 0.000 0.989 259 I CA -0.667 60.665 61.300 0.054 0.000 1.188 259 I CB 1.781 39.811 38.000 0.051 0.000 1.342 259 I HN 0.431 nan 8.210 nan 0.000 0.457 260 T N 2.974 117.561 114.554 0.055 0.000 2.797 260 T HA 0.352 4.693 4.350 -0.015 0.000 0.279 260 T C 0.768 175.498 174.700 0.050 0.000 0.991 260 T CA -0.505 61.629 62.100 0.057 0.000 0.979 260 T CB 1.581 70.478 68.868 0.048 0.000 0.943 260 T HN 0.833 nan 8.240 nan 0.000 0.444 261 T N -1.328 113.260 114.554 0.056 0.000 2.966 261 T HA 0.432 4.773 4.350 -0.015 0.000 0.254 261 T C 1.659 176.385 174.700 0.044 0.000 0.961 261 T CA 0.639 62.768 62.100 0.048 0.000 0.915 261 T CB 0.141 69.041 68.868 0.054 0.000 1.186 261 T HN 1.049 nan 8.240 nan 0.000 0.505 262 G N 1.742 110.571 108.800 0.049 0.000 2.194 262 G HA2 0.016 3.967 3.960 -0.015 0.000 0.236 262 G HA3 0.016 3.967 3.960 -0.015 0.000 0.236 262 G C 0.466 175.395 174.900 0.047 0.000 0.987 262 G CA -0.049 45.076 45.100 0.041 0.000 0.635 262 G HN 1.281 nan 8.290 nan 0.000 0.520 263 A N 1.140 123.996 122.820 0.060 0.000 2.507 263 A HA 0.557 4.868 4.320 -0.015 0.000 0.235 263 A C 0.141 177.769 177.584 0.073 0.000 1.070 263 A CA 0.263 52.339 52.037 0.064 0.000 0.768 263 A CB 0.375 19.423 19.000 0.079 0.000 1.011 263 A HN 0.233 nan 8.150 nan 0.000 0.502 264 P HA 0.050 nan 4.420 nan 0.000 0.233 264 P C 0.018 177.367 177.300 0.083 0.000 1.167 264 P CA 0.944 64.088 63.100 0.074 0.000 0.770 264 P CB 0.066 31.799 31.700 0.056 0.000 0.837 265 I N -0.160 120.449 120.570 0.065 0.000 2.412 265 I HA 0.271 4.432 4.170 -0.015 0.000 0.296 265 I C -0.103 176.026 176.117 0.020 0.000 0.987 265 I CA -0.377 60.925 61.300 0.003 0.000 1.180 265 I CB 2.044 40.053 38.000 0.014 0.000 1.340 265 I HN -0.302 nan 8.210 nan 0.000 0.455 266 T N 4.857 119.338 114.554 -0.121 0.000 2.879 266 T HA 0.476 4.818 4.350 -0.015 0.000 0.290 266 T C -1.074 173.471 174.700 -0.259 0.000 0.993 266 T CA -0.513 61.551 62.100 -0.061 0.000 0.975 266 T CB 0.827 69.710 68.868 0.025 0.000 0.981 266 T HN 0.152 nan 8.240 nan 0.000 0.439 267 Y N 1.583 121.867 120.300 -0.028 0.000 2.335 267 Y HA 0.644 5.186 4.550 -0.014 0.000 0.338 267 Y C 0.641 176.522 175.900 -0.031 0.000 0.977 267 Y CA -0.379 57.700 58.100 -0.035 0.000 1.114 267 Y CB 1.929 40.417 38.460 0.047 0.000 1.182 267 Y HN 0.627 nan 8.280 nan 0.000 0.463 268 S N 1.413 117.128 115.700 0.025 0.000 2.579 268 S HA 0.624 5.085 4.470 -0.015 0.000 0.272 268 S C -0.679 173.877 174.600 -0.073 0.000 1.141 268 S CA -0.736 57.466 58.200 0.003 0.000 0.843 268 S CB 1.005 64.204 63.200 -0.001 0.000 1.122 268 S HN 0.669 nan 8.310 nan 0.000 0.468 269 T N 1.325 115.865 114.554 -0.024 0.000 2.899 269 T HA 0.430 4.771 4.350 -0.015 0.000 0.284 269 T C 0.688 175.361 174.700 -0.045 0.000 1.004 269 T CA -0.249 61.825 62.100 -0.043 0.000 1.043 269 T CB 0.349 69.235 68.868 0.030 0.000 1.013 269 T HN 0.604 nan 8.240 nan 0.000 0.518 270 Y N 1.476 121.784 120.300 0.013 0.000 2.224 270 Y HA 0.068 4.609 4.550 -0.015 0.000 0.289 270 Y C 2.743 178.663 175.900 0.035 0.000 1.146 270 Y CA 1.728 59.841 58.100 0.023 0.000 1.182 270 Y CB -0.981 37.455 38.460 -0.040 0.000 0.983 270 Y HN 0.912 nan 8.280 nan 0.000 0.524 271 G N -0.264 108.632 108.800 0.160 0.000 2.433 271 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.216 271 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.216 271 G C 1.691 176.652 174.900 0.102 0.000 1.186 271 G CA 1.302 46.464 45.100 0.103 0.000 0.779 271 G HN 0.249 nan 8.290 nan 0.000 0.543 272 K N 0.144 120.602 120.400 0.096 0.000 2.097 272 K HA -0.015 4.296 4.320 -0.015 0.000 0.205 272 K C 2.032 178.691 176.600 0.098 0.000 1.050 272 K CA 0.871 57.215 56.287 0.094 0.000 0.938 272 K CB -0.672 31.878 32.500 0.083 0.000 0.718 272 K HN 0.237 nan 8.250 nan 0.000 0.442 273 F N 0.939 120.869 119.950 -0.034 0.000 2.095 273 F HA -0.120 4.398 4.527 -0.014 0.000 0.298 273 F C 1.501 177.254 175.800 -0.077 0.000 1.104 273 F CA 1.553 59.525 58.000 -0.046 0.000 1.232 273 F CB -0.298 38.659 39.000 -0.072 0.000 0.987 273 F HN -0.008 nan 8.300 nan 0.000 0.475 274 L N -0.029 121.052 121.223 -0.238 0.000 2.046 274 L HA -0.199 4.132 4.340 -0.015 0.000 0.208 274 L C 2.791 179.449 176.870 -0.353 0.000 1.077 274 L CA 1.242 55.749 54.840 -0.554 0.000 0.747 274 L CB -1.263 40.138 42.059 -1.097 0.000 0.896 274 L HN 0.250 nan 8.230 nan 0.000 0.432 275 A N -0.572 122.216 122.820 -0.054 0.000 2.015 275 A HA -0.197 4.114 4.320 -0.015 0.000 0.219 275 A C 1.783 179.381 177.584 0.023 0.000 1.163 275 A CA 1.655 53.782 52.037 0.151 0.000 0.646 275 A CB -0.396 18.727 19.000 0.205 0.000 0.806 275 A HN 0.350 nan 8.150 nan 0.000 0.448 276 D N -1.225 119.131 120.400 -0.073 0.000 2.363 276 D HA 0.187 4.818 4.640 -0.015 0.000 0.220 276 D C 1.385 177.603 176.300 -0.137 0.000 0.994 276 D CA 1.218 55.171 54.000 -0.078 0.000 0.890 276 D CB 0.094 40.857 40.800 -0.060 0.000 0.906 276 D HN 0.625 nan 8.370 nan 0.000 0.530 277 G N -0.458 108.217 108.800 -0.208 0.000 2.163 277 G HA2 -0.060 3.891 3.960 -0.015 0.000 0.213 277 G HA3 -0.060 3.891 3.960 -0.015 0.000 0.213 277 G C 0.826 175.526 174.900 -0.334 0.000 0.991 277 G CA 0.093 45.072 45.100 -0.201 0.000 0.653 277 G HN 0.802 nan 8.290 nan 0.000 0.518 278 G N -1.333 107.058 108.800 -0.682 0.000 2.527 278 G HA2 -0.006 3.945 3.960 -0.015 0.000 0.227 278 G HA3 -0.006 3.945 3.960 -0.015 0.000 0.227 278 G C 0.519 175.094 174.900 -0.540 0.000 1.291 278 G CA 0.221 44.713 45.100 -1.014 0.000 0.904 278 G HN 1.588 nan 8.290 nan 0.000 0.577 279 C N 1.878 121.164 119.300 -0.023 0.000 2.662 279 C HA 0.525 4.977 4.460 -0.015 0.000 0.402 279 C C 1.368 176.385 174.990 0.046 0.000 1.397 279 C CA 0.434 59.566 59.018 0.191 0.000 1.575 279 C CB -1.282 26.577 27.740 0.199 0.000 2.406 279 C HN 1.280 nan 8.230 nan 0.000 0.609 280 S N 3.750 119.475 115.700 0.042 0.000 2.422 280 S HA 0.669 5.131 4.470 -0.015 0.000 0.308 280 S C 0.548 175.120 174.600 -0.047 0.000 1.097 280 S CA 0.177 58.364 58.200 -0.023 0.000 1.099 280 S CB 1.061 64.240 63.200 -0.035 0.000 0.976 280 S HN 1.631 nan 8.310 nan 0.000 0.471 281 G N 2.869 111.645 108.800 -0.041 0.000 2.564 281 G HA2 -0.121 3.830 3.960 -0.015 0.000 0.309 281 G HA3 -0.121 3.830 3.960 -0.015 0.000 0.309 281 G C 0.531 175.396 174.900 -0.057 0.000 1.320 281 G CA -0.213 44.858 45.100 -0.048 0.000 0.941 281 G HN 1.864 nan 8.290 nan 0.000 0.543 282 G N -0.674 108.086 108.800 -0.066 0.000 3.717 282 G HA2 0.628 4.579 3.960 -0.015 0.000 0.258 282 G HA3 0.628 4.579 3.960 -0.015 0.000 0.258 282 G C 1.047 175.868 174.900 -0.132 0.000 1.088 282 G CA 1.154 46.215 45.100 -0.065 0.000 1.737 282 G HN 1.558 nan 8.290 nan 0.000 0.648 283 A N 0.470 123.142 122.820 -0.247 0.000 1.929 283 A HA 0.353 4.665 4.320 -0.015 0.000 0.216 283 A C 0.437 177.610 177.584 -0.685 0.000 1.176 283 A CA 0.754 52.462 52.037 -0.549 0.000 0.628 283 A CB -0.007 18.493 19.000 -0.833 0.000 0.816 283 A HN 0.426 nan 8.150 nan 0.000 0.444 284 Y N -1.502 118.805 120.300 0.011 0.000 2.545 284 Y HA 0.435 4.977 4.550 -0.014 0.000 0.348 284 Y C 0.267 176.162 175.900 -0.009 0.000 1.002 284 Y CA -1.440 56.656 58.100 -0.007 0.000 1.039 284 Y CB 1.326 39.765 38.460 -0.034 0.000 1.271 284 Y HN 0.067 nan 8.280 nan 0.000 0.467 285 D N 0.970 121.459 120.400 0.149 0.000 2.324 285 D HA 0.203 4.834 4.640 -0.015 0.000 0.212 285 D C 0.010 176.272 176.300 -0.063 0.000 0.984 285 D CA 1.184 55.220 54.000 0.060 0.000 0.885 285 D CB 1.178 42.053 40.800 0.126 0.000 0.996 285 D HN 0.354 nan 8.370 nan 0.000 0.505 286 I N 1.274 121.776 120.570 -0.113 0.000 2.582 286 I HA 0.337 4.499 4.170 -0.015 0.000 0.292 286 I C -0.777 175.188 176.117 -0.253 0.000 1.066 286 I CA -0.657 60.473 61.300 -0.284 0.000 1.053 286 I CB 2.925 40.575 38.000 -0.583 0.000 1.241 286 I HN -0.326 nan 8.210 nan 0.000 0.421 287 I N 6.634 127.051 120.570 -0.255 0.000 2.410 287 I HA 0.438 4.599 4.170 -0.015 0.000 0.286 287 I C -0.570 175.374 176.117 -0.287 0.000 1.009 287 I CA -0.448 60.675 61.300 -0.295 0.000 1.111 287 I CB 1.812 39.672 38.000 -0.232 0.000 1.262 287 I HN 0.352 nan 8.210 nan 0.000 0.443 288 I N 5.483 125.863 120.570 -0.318 0.000 2.321 288 I HA 0.257 4.419 4.170 -0.015 0.000 0.291 288 I C -0.389 175.586 176.117 -0.238 0.000 0.998 288 I CA -0.361 60.792 61.300 -0.245 0.000 1.227 288 I CB 1.357 39.224 38.000 -0.222 0.000 1.368 288 I HN 0.567 nan 8.210 nan 0.000 0.466 289 C N 4.976 124.194 119.300 -0.137 0.000 2.176 289 C HA 0.243 4.694 4.460 -0.015 0.000 0.329 289 C C 0.373 175.392 174.990 0.048 0.000 1.113 289 C CA -0.644 58.364 59.018 -0.016 0.000 1.562 289 C CB -0.885 26.896 27.740 0.069 0.000 2.040 289 C HN 0.589 nan 8.230 nan 0.000 0.460 290 D N 2.321 122.731 120.400 0.016 0.000 2.345 290 D HA 0.108 4.739 4.640 -0.015 0.000 0.247 290 D C 0.600 176.997 176.300 0.161 0.000 1.108 290 D CA 0.846 54.880 54.000 0.057 0.000 0.894 290 D CB 0.680 41.479 40.800 -0.002 0.000 1.203 290 D HN 0.573 nan 8.370 nan 0.000 0.430 291 E N 1.431 121.729 120.200 0.164 0.000 2.320 291 E HA -0.211 4.130 4.350 -0.015 0.000 0.234 291 E C 1.090 177.683 176.600 -0.011 0.000 1.183 291 E CA 0.568 57.060 56.400 0.154 0.000 0.713 291 E CB -2.374 27.375 29.700 0.082 0.000 1.226 291 E HN 0.595 nan 8.360 nan 0.000 0.382 292 C N -0.879 118.487 119.300 0.109 0.000 2.511 292 C HA 0.023 4.474 4.460 -0.015 0.000 0.277 292 C C 2.009 177.020 174.990 0.036 0.000 1.451 292 C CA 0.416 59.463 59.018 0.049 0.000 1.735 292 C CB -1.266 26.525 27.740 0.086 0.000 1.704 292 C HN 0.599 nan 8.230 nan 0.000 0.571 293 H N -0.272 118.820 119.070 0.037 0.000 2.563 293 H HA 0.176 4.723 4.556 -0.015 0.000 0.264 293 H C 0.557 175.881 175.328 -0.008 0.000 0.957 293 H CA 0.426 56.490 56.048 0.028 0.000 1.173 293 H CB -0.703 29.067 29.762 0.014 0.000 1.420 293 H HN 0.415 nan 8.280 nan 0.000 0.551 294 S N 2.089 117.415 115.700 -0.624 0.000 2.546 294 S HA 0.041 4.503 4.470 -0.015 0.000 0.290 294 S C 1.113 175.518 174.600 -0.324 0.000 1.290 294 S CA 0.549 58.483 58.200 -0.444 0.000 1.069 294 S CB 0.820 63.782 63.200 -0.397 0.000 0.846 294 S HN 0.675 nan 8.310 nan 0.000 0.495 295 T N -1.483 112.901 114.554 -0.284 0.000 3.214 295 T HA 0.110 4.452 4.350 -0.015 0.000 0.264 295 T C 0.073 174.526 174.700 -0.411 0.000 1.012 295 T CA -0.775 61.069 62.100 -0.427 0.000 0.901 295 T CB -0.461 68.250 68.868 -0.261 0.000 1.070 295 T HN 0.715 nan 8.240 nan 0.000 0.561 296 D N 1.447 121.649 120.400 -0.330 0.000 2.304 296 D HA 0.103 4.735 4.640 -0.015 0.000 0.247 296 D C 1.286 177.386 176.300 -0.333 0.000 1.089 296 D CA -0.086 53.750 54.000 -0.273 0.000 0.910 296 D CB 1.818 42.498 40.800 -0.199 0.000 1.199 296 D HN 0.244 nan 8.370 nan 0.000 0.426 297 S N 2.181 117.711 115.700 -0.282 0.000 2.374 297 S HA -0.258 4.203 4.470 -0.015 0.000 0.227 297 S C 1.770 176.213 174.600 -0.262 0.000 1.037 297 S CA 1.736 59.767 58.200 -0.282 0.000 1.024 297 S CB -1.036 62.023 63.200 -0.236 0.000 0.861 297 S HN 0.654 nan 8.310 nan 0.000 0.456 298 T N 2.067 116.499 114.554 -0.204 0.000 2.746 298 T HA -0.080 4.261 4.350 -0.015 0.000 0.267 298 T C 2.033 176.573 174.700 -0.267 0.000 1.039 298 T CA 1.918 63.926 62.100 -0.153 0.000 1.142 298 T CB -1.013 67.809 68.868 -0.076 0.000 0.866 298 T HN 0.611 nan 8.240 nan 0.000 0.444 299 T N 2.095 116.410 114.554 -0.399 0.000 2.737 299 T HA 0.052 4.393 4.350 -0.015 0.000 0.265 299 T C 2.010 176.305 174.700 -0.675 0.000 1.038 299 T CA 0.901 62.545 62.100 -0.761 0.000 1.144 299 T CB -0.397 68.079 68.868 -0.653 0.000 0.866 299 T HN 0.313 nan 8.240 nan 0.000 0.434 300 I N 0.649 120.875 120.570 -0.573 0.000 2.226 300 I HA -0.108 4.053 4.170 -0.015 0.000 0.245 300 I C 2.399 178.213 176.117 -0.504 0.000 1.100 300 I CA 1.068 61.943 61.300 -0.710 0.000 1.374 300 I CB -0.303 37.153 38.000 -0.907 0.000 1.057 300 I HN 0.186 nan 8.210 nan 0.000 0.413 301 L N 0.428 121.425 121.223 -0.377 0.000 2.093 301 L HA -0.119 4.212 4.340 -0.015 0.000 0.208 301 L C 2.472 179.239 176.870 -0.172 0.000 1.085 301 L CA 1.674 56.356 54.840 -0.263 0.000 0.755 301 L CB -0.737 41.186 42.059 -0.227 0.000 0.904 301 L HN 0.305 nan 8.230 nan 0.000 0.435 302 G N 0.204 108.901 108.800 -0.171 0.000 2.433 302 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.216 302 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.216 302 G C 1.525 176.483 174.900 0.098 0.000 1.186 302 G CA 0.781 45.910 45.100 0.049 0.000 0.779 302 G HN 0.342 nan 8.290 nan 0.000 0.543 303 I N 1.371 121.901 120.570 -0.066 0.000 2.286 303 I HA -0.109 4.052 4.170 -0.015 0.000 0.248 303 I C 3.027 179.235 176.117 0.151 0.000 1.115 303 I CA 0.931 62.274 61.300 0.072 0.000 1.392 303 I CB -0.409 37.642 38.000 0.085 0.000 1.065 303 I HN 0.277 nan 8.210 nan 0.000 0.418 304 G N 0.220 109.108 108.800 0.147 0.000 2.422 304 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.218 304 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.218 304 G C 1.638 176.595 174.900 0.095 0.000 1.146 304 G CA 1.278 46.468 45.100 0.151 0.000 0.769 304 G HN 0.278 nan 8.290 nan 0.000 0.547 305 T N 0.411 115.018 114.554 0.088 0.000 2.746 305 T HA -0.138 4.203 4.350 -0.015 0.000 0.267 305 T C 2.479 177.281 174.700 0.170 0.000 1.039 305 T CA 1.402 63.565 62.100 0.106 0.000 1.142 305 T CB -0.375 68.564 68.868 0.119 0.000 0.866 305 T HN 0.166 nan 8.240 nan 0.000 0.444 306 V N 1.268 121.315 119.914 0.221 0.000 2.358 306 V HA -0.034 4.077 4.120 -0.015 0.000 0.246 306 V C 2.177 178.337 176.094 0.110 0.000 1.047 306 V CA 1.504 63.907 62.300 0.170 0.000 1.035 306 V CB -0.677 31.164 31.823 0.030 0.000 0.658 306 V HN 0.506 nan 8.190 nan 0.000 0.452 307 L N 0.318 121.601 121.223 0.101 0.000 2.265 307 L HA -0.108 4.223 4.340 -0.015 0.000 0.215 307 L C 2.262 179.164 176.870 0.054 0.000 1.117 307 L CA 2.098 56.997 54.840 0.098 0.000 0.782 307 L CB -0.457 41.651 42.059 0.081 0.000 0.914 307 L HN 0.490 nan 8.230 nan 0.000 0.441 308 D N -1.379 119.045 120.400 0.040 0.000 2.366 308 D HA -0.085 4.546 4.640 -0.015 0.000 0.205 308 D C 1.987 178.264 176.300 -0.037 0.000 1.022 308 D CA 0.555 54.556 54.000 0.001 0.000 0.868 308 D CB 0.417 41.227 40.800 0.016 0.000 0.953 308 D HN 0.262 nan 8.370 nan 0.000 0.514 309 Q N -0.628 119.162 119.800 -0.016 0.000 2.353 309 Q HA 0.322 4.654 4.340 -0.015 0.000 0.240 309 Q C 1.996 177.953 176.000 -0.071 0.000 0.868 309 Q CA 0.345 56.129 55.803 -0.032 0.000 0.944 309 Q CB 0.534 29.284 28.738 0.021 0.000 1.104 309 Q HN 0.181 nan 8.270 nan 0.000 0.531 310 A N 2.357 125.138 122.820 -0.065 0.000 1.882 310 A HA -0.373 3.939 4.320 -0.015 0.000 0.220 310 A C 1.968 179.390 177.584 -0.271 0.000 1.253 310 A CA 2.271 54.264 52.037 -0.074 0.000 0.664 310 A CB -0.772 18.282 19.000 0.091 0.000 0.838 310 A HN 0.470 nan 8.150 nan 0.000 0.460 311 E N -1.311 118.425 120.200 -0.772 0.000 2.023 311 E HA -0.190 4.151 4.350 -0.015 0.000 0.196 311 E C 2.001 178.427 176.600 -0.289 0.000 1.003 311 E CA 2.010 57.964 56.400 -0.743 0.000 0.809 311 E CB -0.342 28.766 29.700 -0.988 0.000 0.755 311 E HN 0.569 nan 8.360 nan 0.000 0.449 312 T N 0.227 114.643 114.554 -0.229 0.000 2.897 312 T HA -0.102 4.239 4.350 -0.015 0.000 0.271 312 T C 1.574 176.228 174.700 -0.078 0.000 1.084 312 T CA 1.004 63.031 62.100 -0.122 0.000 1.123 312 T CB -0.193 68.617 68.868 -0.097 0.000 0.865 312 T HN 0.335 nan 8.240 nan 0.000 0.496 313 A N 0.192 122.970 122.820 -0.071 0.000 2.208 313 A HA 0.524 4.835 4.320 -0.015 0.000 0.209 313 A C 2.076 179.651 177.584 -0.015 0.000 1.161 313 A CA 0.943 52.965 52.037 -0.025 0.000 0.782 313 A CB -0.562 18.449 19.000 0.018 0.000 0.816 313 A HN 0.667 nan 8.150 nan 0.000 0.477 314 G N -1.911 106.876 108.800 -0.022 0.000 2.213 314 G HA2 0.100 4.051 3.960 -0.015 0.000 0.226 314 G HA3 0.100 4.051 3.960 -0.015 0.000 0.226 314 G C 0.608 175.535 174.900 0.044 0.000 0.992 314 G CA 0.222 45.325 45.100 0.005 0.000 0.632 314 G HN 1.589 nan 8.290 nan 0.000 0.511 315 A N -0.079 122.781 122.820 0.066 0.000 2.547 315 A HA 0.610 4.921 4.320 -0.015 0.000 0.233 315 A C 1.284 178.992 177.584 0.208 0.000 1.067 315 A CA 1.430 53.543 52.037 0.127 0.000 0.763 315 A CB 0.134 19.235 19.000 0.168 0.000 1.007 315 A HN 0.562 nan 8.150 nan 0.000 0.506 316 R N -0.775 119.794 120.500 0.115 0.000 2.394 316 R HA 0.340 4.671 4.340 -0.015 0.000 0.220 316 R C -0.896 175.325 176.300 -0.132 0.000 0.887 316 R CA 0.028 56.165 56.100 0.061 0.000 1.034 316 R CB 0.434 30.710 30.300 -0.041 0.000 1.179 316 R HN 0.549 nan 8.270 nan 0.000 0.561 317 L N 0.340 121.444 121.223 -0.199 0.000 2.526 317 L HA 0.411 4.743 4.340 -0.015 0.000 0.263 317 L C -1.746 174.942 176.870 -0.303 0.000 0.943 317 L CA -0.726 53.891 54.840 -0.372 0.000 0.859 317 L CB 2.467 44.279 42.059 -0.411 0.000 1.313 317 L HN -0.306 nan 8.230 nan 0.000 0.406 318 V N 5.410 125.121 119.914 -0.339 0.000 2.409 318 V HA 0.563 4.674 4.120 -0.015 0.000 0.291 318 V C -0.570 175.372 176.094 -0.253 0.000 1.020 318 V CA -0.638 61.530 62.300 -0.221 0.000 0.848 318 V CB 1.868 33.634 31.823 -0.095 0.000 0.990 318 V HN 0.512 nan 8.190 nan 0.000 0.430 319 V N 6.727 126.508 119.914 -0.221 0.000 2.370 319 V HA 0.413 4.524 4.120 -0.015 0.000 0.283 319 V C -0.017 175.983 176.094 -0.156 0.000 1.023 319 V CA -0.466 61.720 62.300 -0.190 0.000 0.857 319 V CB 1.607 33.349 31.823 -0.136 0.000 0.985 319 V HN 0.645 nan 8.190 nan 0.000 0.443 320 L N 5.328 126.437 121.223 -0.190 0.000 2.315 320 L HA 0.614 4.946 4.340 -0.015 0.000 0.278 320 L C 0.616 177.480 176.870 -0.009 0.000 1.088 320 L CA -0.095 54.673 54.840 -0.121 0.000 0.899 320 L CB 0.746 42.661 42.059 -0.240 0.000 1.277 320 L HN 0.732 nan 8.230 nan 0.000 0.431 321 A N 2.494 125.329 122.820 0.026 0.000 2.301 321 A HA 0.773 5.084 4.320 -0.015 0.000 0.312 321 A C -0.015 177.656 177.584 0.145 0.000 1.182 321 A CA -0.296 51.785 52.037 0.073 0.000 0.826 321 A CB 1.438 20.452 19.000 0.024 0.000 1.134 321 A HN 0.506 nan 8.150 nan 0.000 0.501 322 T N 0.072 114.733 114.554 0.179 0.000 3.087 322 T HA 0.478 4.819 4.350 -0.015 0.000 0.351 322 T C 0.314 175.060 174.700 0.076 0.000 1.520 322 T CA 0.353 62.562 62.100 0.181 0.000 1.111 322 T CB 1.033 70.050 68.868 0.250 0.000 1.353 322 T HN 1.459 nan 8.240 nan 0.000 0.481 323 A N 2.272 125.078 122.820 -0.023 0.000 2.178 323 A HA 0.358 4.669 4.320 -0.015 0.000 0.211 323 A C 1.094 178.575 177.584 -0.171 0.000 1.157 323 A CA 1.089 53.083 52.037 -0.071 0.000 0.780 323 A CB -0.113 18.847 19.000 -0.067 0.000 0.828 323 A HN 1.166 nan 8.150 nan 0.000 0.476 324 T N -0.732 113.647 114.554 -0.293 0.000 3.317 324 T HA 0.455 4.796 4.350 -0.015 0.000 0.361 324 T C -2.941 171.595 174.700 -0.273 0.000 1.499 324 T CA -1.855 60.047 62.100 -0.330 0.000 1.529 324 T CB 1.355 69.963 68.868 -0.432 0.000 0.997 324 T HN 0.105 nan 8.240 nan 0.000 0.624 325 P HA 0.301 nan 4.420 nan 0.000 0.272 325 P C -2.749 174.463 177.300 -0.147 0.000 1.240 325 P CA -1.552 61.395 63.100 -0.255 0.000 0.791 325 P CB -0.380 30.852 31.700 -0.781 0.000 0.978 326 P HA 0.023 nan 4.420 nan 0.000 0.261 326 P C 0.969 178.239 177.300 -0.051 0.000 1.183 326 P CA 1.674 64.766 63.100 -0.013 0.000 0.761 326 P CB -0.457 31.259 31.700 0.026 0.000 0.785 327 G N 1.625 110.402 108.800 -0.038 0.000 2.157 327 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.239 327 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.239 327 G C 0.401 175.261 174.900 -0.067 0.000 0.982 327 G CA -0.190 44.883 45.100 -0.046 0.000 0.650 327 G HN 0.555 nan 8.290 nan 0.000 0.527 328 S N -0.568 115.079 115.700 -0.088 0.000 2.585 328 S HA 0.607 5.069 4.470 -0.015 0.000 0.273 328 S C 0.493 175.044 174.600 -0.082 0.000 1.339 328 S CA 0.251 58.389 58.200 -0.103 0.000 1.028 328 S CB 1.890 65.005 63.200 -0.140 0.000 0.906 328 S HN 1.549 nan 8.310 nan 0.000 0.528 329 V N 0.028 119.894 119.914 -0.080 0.000 2.588 329 V HA 0.657 4.769 4.120 -0.015 0.000 0.304 329 V C 0.111 176.157 176.094 -0.080 0.000 1.042 329 V CA -1.188 61.069 62.300 -0.071 0.000 0.877 329 V CB 0.965 32.755 31.823 -0.056 0.000 0.996 329 V HN 0.897 nan 8.190 nan 0.000 0.425 330 T N 2.092 116.592 114.554 -0.090 0.000 2.829 330 T HA 0.437 4.778 4.350 -0.015 0.000 0.293 330 T C 0.205 174.859 174.700 -0.077 0.000 0.970 330 T CA 0.078 62.117 62.100 -0.101 0.000 1.168 330 T CB 0.454 69.246 68.868 -0.127 0.000 0.911 330 T HN 1.721 nan 8.240 nan 0.000 0.535 331 V N 0.862 120.738 119.914 -0.063 0.000 2.612 331 V HA 0.673 4.784 4.120 -0.015 0.000 0.301 331 V C -2.380 173.709 176.094 -0.009 0.000 1.046 331 V CA -2.703 59.578 62.300 -0.031 0.000 0.946 331 V CB 0.283 32.094 31.823 -0.019 0.000 1.003 331 V HN 0.686 nan 8.190 nan 0.000 0.459 332 P HA 0.192 nan 4.420 nan 0.000 0.267 332 P C -1.016 176.347 177.300 0.106 0.000 1.201 332 P CA 0.442 63.569 63.100 0.046 0.000 0.775 332 P CB 0.047 31.769 31.700 0.036 0.000 0.854 333 H N 2.031 121.094 119.070 -0.013 0.000 2.489 333 H HA 0.297 4.843 4.556 -0.017 0.000 0.343 333 H C -1.724 173.606 175.328 0.005 0.000 1.086 333 H CA -2.112 53.928 56.048 -0.012 0.000 1.198 333 H CB 0.982 30.730 29.762 -0.023 0.000 1.490 333 H HN 0.244 nan 8.280 nan 0.000 0.504 334 P HA -0.206 nan 4.420 nan 0.000 0.216 334 P C -0.139 177.042 177.300 -0.198 0.000 1.167 334 P CA 2.075 65.017 63.100 -0.264 0.000 0.914 334 P CB 0.135 31.649 31.700 -0.309 0.000 0.793 335 N N -1.010 117.521 118.700 -0.281 0.000 2.558 335 N HA 0.253 4.984 4.740 -0.015 0.000 0.281 335 N C -0.505 175.025 175.510 0.034 0.000 1.219 335 N CA -0.178 52.821 53.050 -0.086 0.000 0.942 335 N CB -0.254 38.194 38.487 -0.065 0.000 1.241 335 N HN 0.141 nan 8.380 nan 0.000 0.511 336 I N 0.717 121.330 120.570 0.071 0.000 2.529 336 I HA 0.144 4.305 4.170 -0.015 0.000 0.284 336 I C -0.955 175.248 176.117 0.144 0.000 1.088 336 I CA -0.687 60.705 61.300 0.153 0.000 1.062 336 I CB 2.212 40.350 38.000 0.231 0.000 1.218 336 I HN 0.123 nan 8.210 nan 0.000 0.442 337 E N 5.713 126.000 120.200 0.144 0.000 2.227 337 E HA 0.287 4.628 4.350 -0.015 0.000 0.282 337 E C -0.897 175.826 176.600 0.204 0.000 1.015 337 E CA -0.187 56.298 56.400 0.141 0.000 0.823 337 E CB 1.042 30.803 29.700 0.100 0.000 1.081 337 E HN 0.387 nan 8.360 nan 0.000 0.396 338 E N 3.038 123.378 120.200 0.233 0.000 2.073 338 E HA 0.287 4.628 4.350 -0.015 0.000 0.269 338 E C -1.149 175.607 176.600 0.260 0.000 0.917 338 E CA -0.651 55.960 56.400 0.352 0.000 0.757 338 E CB 1.526 31.507 29.700 0.467 0.000 1.111 338 E HN 0.217 nan 8.360 nan 0.000 0.410 339 V N 2.815 122.783 119.914 0.090 0.000 2.328 339 V HA 0.332 4.444 4.120 -0.015 0.000 0.278 339 V C 0.328 176.179 176.094 -0.406 0.000 1.021 339 V CA -0.840 61.408 62.300 -0.087 0.000 0.838 339 V CB 1.173 32.945 31.823 -0.085 0.000 0.999 339 V HN 0.744 nan 8.190 nan 0.000 0.447 340 A N 6.461 128.945 122.820 -0.559 0.000 2.491 340 A HA 0.451 4.763 4.320 -0.015 0.000 0.261 340 A C 0.098 177.354 177.584 -0.547 0.000 1.101 340 A CA -0.113 51.328 52.037 -0.993 0.000 0.772 340 A CB -0.118 18.525 19.000 -0.595 0.000 1.043 340 A HN 0.843 nan 8.150 nan 0.000 0.501 341 L N 2.430 123.327 121.223 -0.543 0.000 2.461 341 L HA 0.242 4.573 4.340 -0.015 0.000 0.272 341 L C 1.079 177.831 176.870 -0.197 0.000 1.197 341 L CA 0.130 54.788 54.840 -0.302 0.000 0.836 341 L CB 1.042 42.948 42.059 -0.255 0.000 1.105 341 L HN 0.826 nan 8.230 nan 0.000 0.477 342 S N -0.376 115.246 115.700 -0.132 0.000 2.837 342 S HA 0.329 4.791 4.470 -0.015 0.000 0.314 342 S C 0.868 175.441 174.600 -0.046 0.000 1.098 342 S CA -0.279 57.874 58.200 -0.080 0.000 0.903 342 S CB 1.670 64.827 63.200 -0.072 0.000 1.310 342 S HN 0.604 nan 8.310 nan 0.000 0.581 343 S N 0.487 116.170 115.700 -0.028 0.000 2.522 343 S HA 0.073 4.534 4.470 -0.015 0.000 0.227 343 S C 0.459 175.049 174.600 -0.016 0.000 0.986 343 S CA 0.241 58.434 58.200 -0.012 0.000 0.929 343 S CB -0.312 62.884 63.200 -0.006 0.000 0.769 343 S HN 0.685 nan 8.310 nan 0.000 0.529 344 T N 2.996 117.533 114.554 -0.028 0.000 2.743 344 T HA 0.569 4.910 4.350 -0.015 0.000 0.290 344 T C 0.357 175.036 174.700 -0.036 0.000 0.908 344 T CA 0.018 62.100 62.100 -0.029 0.000 1.092 344 T CB 0.574 69.422 68.868 -0.033 0.000 0.882 344 T HN 0.471 nan 8.240 nan 0.000 0.531 345 G N 2.466 111.251 108.800 -0.025 0.000 2.384 345 G HA2 0.334 4.286 3.960 -0.015 0.000 0.300 345 G HA3 0.334 4.286 3.960 -0.015 0.000 0.300 345 G C 0.023 174.914 174.900 -0.014 0.000 1.582 345 G CA -0.803 44.279 45.100 -0.029 0.000 0.875 345 G HN 0.377 nan 8.290 nan 0.000 0.628 346 E N 0.175 120.367 120.200 -0.014 0.000 2.479 346 E HA 0.099 4.440 4.350 -0.015 0.000 0.193 346 E C 0.384 176.988 176.600 0.007 0.000 1.049 346 E CA 0.259 56.657 56.400 -0.003 0.000 0.870 346 E CB 0.653 30.351 29.700 -0.004 0.000 0.944 346 E HN 0.300 nan 8.360 nan 0.000 0.492 347 I N 4.188 124.763 120.570 0.007 0.000 2.437 347 I HA 0.279 4.440 4.170 -0.015 0.000 0.279 347 I C -2.494 173.661 176.117 0.064 0.000 1.028 347 I CA -2.891 58.427 61.300 0.031 0.000 1.142 347 I CB 1.196 39.206 38.000 0.017 0.000 1.266 347 I HN -0.190 nan 8.210 nan 0.000 0.461 348 P HA 0.143 nan 4.420 nan 0.000 0.271 348 P C -0.442 177.001 177.300 0.238 0.000 1.216 348 P CA 0.164 63.332 63.100 0.113 0.000 0.776 348 P CB 1.758 33.493 31.700 0.058 0.000 0.881 349 F N 2.121 122.094 119.950 0.039 0.000 2.126 349 F HA 0.340 4.859 4.527 -0.014 0.000 0.203 349 F C 0.357 176.205 175.800 0.081 0.000 1.230 349 F CA 0.084 58.163 58.000 0.132 0.000 1.271 349 F CB -0.154 38.961 39.000 0.192 0.000 1.758 349 F HN 0.073 nan 8.300 nan 0.000 0.304 350 Y N 0.898 121.184 120.300 -0.022 0.000 2.525 350 Y HA 0.497 5.039 4.550 -0.014 0.000 0.365 350 Y C 0.690 176.583 175.900 -0.012 0.000 0.929 350 Y CA -0.314 57.703 58.100 -0.138 0.000 1.196 350 Y CB 0.914 39.209 38.460 -0.274 0.000 1.232 350 Y HN 0.564 nan 8.280 nan 0.000 0.613 351 G N -0.280 108.582 108.800 0.104 0.000 2.316 351 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.203 351 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.203 351 G C 0.379 175.331 174.900 0.085 0.000 0.999 351 G CA -0.224 44.923 45.100 0.079 0.000 0.649 351 G HN 0.319 nan 8.290 nan 0.000 0.489 352 K N -0.105 120.376 120.400 0.135 0.000 1.884 352 K HA 0.979 5.290 4.320 -0.015 0.000 0.250 352 K C -0.031 176.637 176.600 0.113 0.000 1.009 352 K CA 0.270 56.616 56.287 0.098 0.000 0.925 352 K CB 0.988 33.532 32.500 0.073 0.000 1.839 352 K HN 1.109 nan 8.250 nan 0.000 0.735 353 A N -0.100 122.756 122.820 0.059 0.000 2.609 353 A HA 0.728 5.039 4.320 -0.015 0.000 0.291 353 A C -1.685 175.865 177.584 -0.058 0.000 1.096 353 A CA -0.553 51.503 52.037 0.032 0.000 0.684 353 A CB 0.721 19.729 19.000 0.014 0.000 1.282 353 A HN 0.365 nan 8.150 nan 0.000 0.412 354 I N 1.347 121.862 120.570 -0.092 0.000 2.355 354 I HA 0.396 4.557 4.170 -0.015 0.000 0.288 354 I C -2.463 173.585 176.117 -0.114 0.000 0.999 354 I CA -1.882 59.320 61.300 -0.165 0.000 1.163 354 I CB 1.669 39.515 38.000 -0.258 0.000 1.316 354 I HN 0.252 nan 8.210 nan 0.000 0.454 355 P HA 0.035 nan 4.420 nan 0.000 0.261 355 P C 1.096 178.345 177.300 -0.085 0.000 1.203 355 P CA 0.026 63.076 63.100 -0.083 0.000 0.767 355 P CB 0.457 32.107 31.700 -0.084 0.000 0.785 356 I N 3.999 124.533 120.570 -0.059 0.000 2.479 356 I HA -0.246 3.915 4.170 -0.015 0.000 0.258 356 I C 1.445 177.531 176.117 -0.052 0.000 1.165 356 I CA 1.713 62.983 61.300 -0.049 0.000 1.422 356 I CB -0.332 37.653 38.000 -0.026 0.000 1.087 356 I HN 0.271 nan 8.210 nan 0.000 0.441 357 E N -0.566 119.603 120.200 -0.051 0.000 2.382 357 E HA -0.012 4.329 4.350 -0.015 0.000 0.190 357 E C 1.412 177.973 176.600 -0.064 0.000 1.125 357 E CA 0.551 56.926 56.400 -0.042 0.000 0.929 357 E CB -0.227 29.454 29.700 -0.032 0.000 1.053 357 E HN 0.460 nan 8.360 nan 0.000 0.475 358 T N -1.205 113.280 114.554 -0.115 0.000 3.019 358 T HA 0.134 4.475 4.350 -0.015 0.000 0.247 358 T C 1.399 175.867 174.700 -0.387 0.000 0.992 358 T CA 0.271 62.247 62.100 -0.206 0.000 1.036 358 T CB 0.255 68.985 68.868 -0.230 0.000 1.063 358 T HN 0.352 nan 8.240 nan 0.000 0.476 359 I N -0.904 119.506 120.570 -0.266 0.000 4.082 359 I HA 0.471 4.632 4.170 -0.015 0.000 0.337 359 I C 1.885 178.035 176.117 0.054 0.000 1.352 359 I CA -0.209 60.976 61.300 -0.191 0.000 1.097 359 I CB -0.040 37.889 38.000 -0.118 0.000 1.048 359 I HN -0.029 nan 8.210 nan 0.000 0.393 360 K N 2.548 122.962 120.400 0.022 0.000 2.052 360 K HA -0.089 4.222 4.320 -0.015 0.000 0.215 360 K C 0.939 177.590 176.600 0.084 0.000 1.053 360 K CA 1.917 58.230 56.287 0.045 0.000 0.934 360 K CB -0.163 32.353 32.500 0.027 0.000 0.717 360 K HN 0.555 nan 8.250 nan 0.000 0.450 361 G N -1.476 107.401 108.800 0.128 0.000 2.619 361 G HA2 0.531 4.483 3.960 -0.015 0.000 0.296 361 G HA3 0.531 4.483 3.960 -0.015 0.000 0.296 361 G C -0.638 174.356 174.900 0.156 0.000 1.334 361 G CA -0.260 44.909 45.100 0.115 0.000 0.934 361 G HN 0.603 nan 8.290 nan 0.000 0.476 362 G N -0.294 108.530 108.800 0.039 0.000 2.549 362 G HA2 0.021 3.972 3.960 -0.015 0.000 0.404 362 G HA3 0.021 3.972 3.960 -0.015 0.000 0.404 362 G C -0.673 174.090 174.900 -0.228 0.000 1.292 362 G CA -0.788 44.252 45.100 -0.099 0.000 0.935 362 G HN 0.803 nan 8.290 nan 0.000 0.512 363 R N 0.805 121.082 120.500 -0.371 0.000 2.265 363 R HA 0.585 4.916 4.340 -0.015 0.000 0.328 363 R C -0.709 175.436 176.300 -0.259 0.000 0.969 363 R CA -0.760 55.221 56.100 -0.197 0.000 0.832 363 R CB 1.170 31.396 30.300 -0.123 0.000 1.139 363 R HN 0.589 nan 8.270 nan 0.000 0.457 364 H N 2.361 121.627 119.070 0.327 0.000 2.768 364 H HA 0.334 4.883 4.556 -0.012 0.000 0.371 364 H C -1.118 174.185 175.328 -0.041 0.000 1.151 364 H CA -0.995 55.173 56.048 0.200 0.000 1.165 364 H CB 2.511 32.317 29.762 0.074 0.000 1.722 364 H HN 0.227 nan 8.280 nan 0.000 0.543 365 L N 3.869 124.950 121.223 -0.238 0.000 2.333 365 L HA 0.427 4.758 4.340 -0.015 0.000 0.280 365 L C -1.235 175.452 176.870 -0.306 0.000 1.004 365 L CA -0.601 53.861 54.840 -0.631 0.000 0.820 365 L CB 0.826 42.089 42.059 -1.326 0.000 1.247 365 L HN 0.402 nan 8.230 nan 0.000 0.416 366 I N 4.659 125.065 120.570 -0.273 0.000 2.465 366 I HA 0.369 4.530 4.170 -0.015 0.000 0.291 366 I C -0.779 175.283 176.117 -0.092 0.000 1.014 366 I CA -0.463 60.806 61.300 -0.051 0.000 1.093 366 I CB 1.245 39.296 38.000 0.084 0.000 1.267 366 I HN 0.421 nan 8.210 nan 0.000 0.431 367 F N 4.043 124.111 119.950 0.197 0.000 2.415 367 F HA 0.473 4.990 4.527 -0.017 0.000 0.348 367 F C 0.328 176.227 175.800 0.165 0.000 1.119 367 F CA -0.290 57.809 58.000 0.165 0.000 1.069 367 F CB 1.494 40.568 39.000 0.123 0.000 1.124 367 F HN 0.354 nan 8.300 nan 0.000 0.472 368 C N 3.823 123.320 119.300 0.328 0.000 2.417 368 C HA 0.237 4.688 4.460 -0.015 0.000 0.324 368 C C 1.631 176.797 174.990 0.293 0.000 1.240 368 C CA -0.673 58.528 59.018 0.305 0.000 1.632 368 C CB 0.854 28.782 27.740 0.315 0.000 2.241 368 C HN 0.977 nan 8.230 nan 0.000 0.499 369 H N 1.647 120.796 119.070 0.132 0.000 2.353 369 H HA -0.054 4.493 4.556 -0.015 0.000 0.300 369 H C 0.837 176.224 175.328 0.098 0.000 1.090 369 H CA 1.849 57.958 56.048 0.102 0.000 1.327 369 H CB -0.452 29.377 29.762 0.111 0.000 1.383 369 H HN 0.606 nan 8.280 nan 0.000 0.508 370 S N -0.360 114.938 115.700 -0.669 0.000 2.651 370 S HA 0.281 4.742 4.470 -0.015 0.000 0.291 370 S C 0.966 175.445 174.600 -0.201 0.000 1.141 370 S CA -0.705 57.168 58.200 -0.545 0.000 1.027 370 S CB 2.846 65.625 63.200 -0.701 0.000 1.043 370 S HN 0.418 nan 8.310 nan 0.000 0.530 371 K N 1.031 121.290 120.400 -0.235 0.000 2.365 371 K HA -0.036 4.276 4.320 -0.015 0.000 0.199 371 K C 1.827 178.296 176.600 -0.218 0.000 1.045 371 K CA 1.072 57.165 56.287 -0.323 0.000 0.962 371 K CB -0.160 31.975 32.500 -0.608 0.000 0.759 371 K HN 0.801 nan 8.250 nan 0.000 0.469 372 K N 0.063 120.376 120.400 -0.145 0.000 2.076 372 K HA -0.057 4.254 4.320 -0.015 0.000 0.204 372 K C 1.634 178.238 176.600 0.006 0.000 1.051 372 K CA 0.844 57.092 56.287 -0.065 0.000 0.949 372 K CB -0.005 32.457 32.500 -0.064 0.000 0.726 372 K HN -0.094 nan 8.250 nan 0.000 0.443 373 K N 0.472 120.885 120.400 0.022 0.000 2.283 373 K HA -0.009 4.302 4.320 -0.015 0.000 0.202 373 K C 1.942 178.616 176.600 0.123 0.000 1.048 373 K CA 0.984 57.315 56.287 0.072 0.000 0.948 373 K CB -0.141 32.429 32.500 0.117 0.000 0.742 373 K HN 0.238 nan 8.250 nan 0.000 0.458 374 C N 1.099 120.487 119.300 0.148 0.000 2.440 374 C HA -0.071 4.380 4.460 -0.015 0.000 0.278 374 C C 2.155 177.253 174.990 0.180 0.000 1.295 374 C CA 0.616 59.754 59.018 0.200 0.000 1.738 374 C CB -0.478 27.449 27.740 0.312 0.000 1.987 374 C HN 0.468 nan 8.230 nan 0.000 0.492 375 D N 0.503 121.011 120.400 0.180 0.000 2.120 375 D HA -0.075 4.557 4.640 -0.015 0.000 0.202 375 D C 2.152 178.507 176.300 0.092 0.000 0.972 375 D CA 1.032 55.118 54.000 0.142 0.000 0.837 375 D CB -0.397 40.489 40.800 0.142 0.000 0.989 375 D HN 0.579 nan 8.370 nan 0.000 0.469 376 E N 0.213 120.459 120.200 0.077 0.000 2.031 376 E HA -0.169 4.172 4.350 -0.015 0.000 0.193 376 E C 2.066 178.706 176.600 0.068 0.000 0.994 376 E CA 0.489 56.923 56.400 0.057 0.000 0.800 376 E CB -0.068 29.656 29.700 0.039 0.000 0.752 376 E HN 0.074 nan 8.360 nan 0.000 0.447 377 L N 0.863 122.141 121.223 0.092 0.000 2.046 377 L HA -0.094 4.237 4.340 -0.015 0.000 0.208 377 L C 2.157 179.084 176.870 0.096 0.000 1.077 377 L CA 1.845 56.754 54.840 0.114 0.000 0.747 377 L CB -0.579 41.586 42.059 0.176 0.000 0.896 377 L HN 0.053 nan 8.230 nan 0.000 0.432 378 A N -1.492 121.383 122.820 0.091 0.000 2.216 378 A HA 0.160 4.471 4.320 -0.015 0.000 0.214 378 A C 2.179 179.796 177.584 0.054 0.000 1.160 378 A CA 1.225 53.303 52.037 0.069 0.000 0.725 378 A CB -0.696 18.342 19.000 0.063 0.000 0.784 378 A HN 0.487 nan 8.150 nan 0.000 0.472 379 A N -0.476 122.378 122.820 0.056 0.000 2.035 379 A HA 0.164 4.475 4.320 -0.015 0.000 0.208 379 A C 1.963 179.571 177.584 0.039 0.000 1.206 379 A CA 1.093 53.156 52.037 0.043 0.000 0.773 379 A CB -0.140 18.886 19.000 0.042 0.000 0.878 379 A HN 0.437 nan 8.150 nan 0.000 0.469 380 K N 0.108 120.535 120.400 0.045 0.000 2.076 380 K HA 0.065 4.376 4.320 -0.015 0.000 0.204 380 K C 1.672 178.295 176.600 0.037 0.000 1.051 380 K CA 0.988 57.299 56.287 0.040 0.000 0.949 380 K CB -0.228 32.301 32.500 0.047 0.000 0.726 380 K HN 0.432 nan 8.250 nan 0.000 0.443 381 L N 0.348 121.597 121.223 0.044 0.000 2.072 381 L HA -0.100 4.231 4.340 -0.015 0.000 0.205 381 L C 2.683 179.573 176.870 0.033 0.000 1.079 381 L CA 1.018 55.881 54.840 0.038 0.000 0.752 381 L CB -0.598 41.488 42.059 0.045 0.000 0.906 381 L HN 0.248 nan 8.230 nan 0.000 0.436 382 S N 0.309 116.029 115.700 0.034 0.000 2.359 382 S HA -0.124 4.337 4.470 -0.015 0.000 0.224 382 S C 1.615 176.229 174.600 0.023 0.000 1.035 382 S CA 1.352 59.569 58.200 0.028 0.000 1.018 382 S CB -0.453 62.763 63.200 0.026 0.000 0.876 382 S HN 0.500 nan 8.310 nan 0.000 0.448 383 G N 0.469 109.283 108.800 0.024 0.000 3.452 383 G HA2 0.388 4.339 3.960 -0.015 0.000 0.258 383 G HA3 0.388 4.339 3.960 -0.015 0.000 0.258 383 G C 0.205 175.116 174.900 0.019 0.000 1.305 383 G CA -0.095 45.017 45.100 0.020 0.000 1.514 383 G HN 0.467 nan 8.290 nan 0.000 0.593 384 L N -1.152 120.083 121.223 0.019 0.000 3.520 384 L HA 0.402 4.734 4.340 -0.015 0.000 0.323 384 L C 1.487 178.367 176.870 0.016 0.000 1.246 384 L CA 0.952 55.803 54.840 0.017 0.000 1.085 384 L CB 0.420 42.490 42.059 0.018 0.000 1.477 384 L HN 0.357 nan 8.230 nan 0.000 0.624 385 G N -0.074 108.736 108.800 0.017 0.000 2.213 385 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.236 385 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.236 385 G C 0.259 175.171 174.900 0.020 0.000 0.991 385 G CA 0.292 45.402 45.100 0.016 0.000 0.629 385 G HN 0.216 nan 8.290 nan 0.000 0.517 386 L N 0.743 121.981 121.223 0.024 0.000 2.399 386 L HA 0.360 4.691 4.340 -0.015 0.000 0.266 386 L C 0.848 177.737 176.870 0.031 0.000 1.114 386 L CA -0.548 54.311 54.840 0.032 0.000 0.804 386 L CB 1.086 43.167 42.059 0.037 0.000 1.146 386 L HN 0.280 nan 8.230 nan 0.000 0.451 387 N N 1.742 120.463 118.700 0.035 0.000 2.602 387 N HA 0.411 5.143 4.740 -0.015 0.000 0.238 387 N C -0.984 174.547 175.510 0.036 0.000 1.084 387 N CA -0.337 52.731 53.050 0.029 0.000 0.952 387 N CB 0.562 39.064 38.487 0.024 0.000 1.244 387 N HN 0.698 nan 8.380 nan 0.000 0.512 388 A N 2.838 125.677 122.820 0.032 0.000 2.342 388 A HA 0.578 4.889 4.320 -0.015 0.000 0.323 388 A C -0.521 177.075 177.584 0.020 0.000 1.125 388 A CA -0.629 51.429 52.037 0.035 0.000 0.785 388 A CB 1.268 20.294 19.000 0.044 0.000 1.221 388 A HN 0.406 nan 8.150 nan 0.000 0.463 389 V N -0.174 119.747 119.914 0.011 0.000 2.623 389 V HA 0.865 4.977 4.120 -0.015 0.000 0.304 389 V C 0.124 176.210 176.094 -0.013 0.000 1.054 389 V CA -0.461 61.833 62.300 -0.010 0.000 0.882 389 V CB 0.806 32.609 31.823 -0.033 0.000 1.002 389 V HN 1.635 nan 8.190 nan 0.000 0.424 390 A N 4.383 127.188 122.820 -0.025 0.000 2.340 390 A HA 0.805 5.116 4.320 -0.015 0.000 0.268 390 A C -0.975 176.516 177.584 -0.155 0.000 1.100 390 A CA -0.355 51.656 52.037 -0.044 0.000 0.803 390 A CB 0.732 19.732 19.000 0.000 0.000 1.043 390 A HN 1.547 nan 8.150 nan 0.000 0.488 391 Y N 1.689 121.805 120.300 -0.307 0.000 2.492 391 Y HA 0.635 5.178 4.550 -0.012 0.000 0.346 391 Y C -1.219 174.512 175.900 -0.281 0.000 0.997 391 Y CA -1.007 56.858 58.100 -0.392 0.000 1.025 391 Y CB 1.690 40.027 38.460 -0.205 0.000 1.263 391 Y HN 0.944 nan 8.280 nan 0.000 0.454 392 Y N 1.350 121.119 120.300 -0.885 0.000 2.810 392 Y HA 0.392 4.934 4.550 -0.014 0.000 0.355 392 Y C -1.033 174.495 175.900 -0.620 0.000 1.211 392 Y CA -2.081 55.640 58.100 -0.631 0.000 1.112 392 Y CB 0.420 38.732 38.460 -0.246 0.000 1.383 392 Y HN 0.721 nan 8.280 nan 0.000 0.458 393 R N 1.101 121.561 120.500 -0.068 0.000 2.481 393 R HA 0.293 4.624 4.340 -0.015 0.000 0.291 393 R C 1.033 177.358 176.300 0.042 0.000 0.934 393 R CA 2.612 58.683 56.100 -0.048 0.000 1.116 393 R CB -0.509 29.778 30.300 -0.021 0.000 0.895 393 R HN 1.359 nan 8.270 nan 0.000 0.410 394 G N 3.358 112.159 108.800 0.002 0.000 3.102 394 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.200 394 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.200 394 G C 0.072 174.984 174.900 0.020 0.000 1.685 394 G CA -0.229 44.894 45.100 0.039 0.000 1.299 394 G HN 0.506 nan 8.290 nan 0.000 0.576 395 L N 1.787 122.995 121.223 -0.025 0.000 2.503 395 L HA 0.329 4.660 4.340 -0.015 0.000 0.287 395 L C 0.452 177.354 176.870 0.053 0.000 1.252 395 L CA 0.256 55.068 54.840 -0.047 0.000 0.835 395 L CB 0.159 42.087 42.059 -0.219 0.000 1.099 395 L HN 0.467 nan 8.230 nan 0.000 0.516 396 D N -0.280 120.162 120.400 0.069 0.000 2.277 396 D HA 0.186 4.817 4.640 -0.015 0.000 0.249 396 D C 0.873 177.238 176.300 0.107 0.000 1.134 396 D CA -0.408 53.644 54.000 0.088 0.000 0.863 396 D CB 1.588 42.407 40.800 0.033 0.000 1.143 396 D HN 0.247 nan 8.370 nan 0.000 0.458 397 V N 2.388 122.365 119.914 0.106 0.000 2.828 397 V HA -0.191 3.920 4.120 -0.015 0.000 0.260 397 V C 1.876 177.839 176.094 -0.220 0.000 1.101 397 V CA 1.371 63.581 62.300 -0.149 0.000 1.123 397 V CB -0.499 31.226 31.823 -0.164 0.000 0.704 397 V HN 0.532 nan 8.190 nan 0.000 0.493 398 S N 0.403 116.042 115.700 -0.103 0.000 2.603 398 S HA -0.041 4.420 4.470 -0.015 0.000 0.229 398 S C 1.587 176.120 174.600 -0.112 0.000 0.972 398 S CA 1.071 59.210 58.200 -0.102 0.000 0.935 398 S CB -0.143 63.029 63.200 -0.047 0.000 0.769 398 S HN 0.701 nan 8.310 nan 0.000 0.536 399 V N -0.979 118.860 119.914 -0.124 0.000 3.499 399 V HA 0.436 4.548 4.120 -0.015 0.000 0.308 399 V C 0.054 176.054 176.094 -0.157 0.000 1.319 399 V CA -0.042 62.194 62.300 -0.105 0.000 1.194 399 V CB -1.007 30.777 31.823 -0.064 0.000 1.072 399 V HN 0.295 nan 8.190 nan 0.000 0.426 400 I N 2.486 122.904 120.570 -0.253 0.000 2.465 400 I HA 0.485 4.647 4.170 -0.015 0.000 0.291 400 I C -2.396 173.572 176.117 -0.249 0.000 1.014 400 I CA -2.130 58.980 61.300 -0.317 0.000 1.093 400 I CB 2.506 40.121 38.000 -0.641 0.000 1.267 400 I HN 0.041 nan 8.210 nan 0.000 0.431 401 P HA 0.163 nan 4.420 nan 0.000 0.282 401 P C 0.402 177.689 177.300 -0.022 0.000 1.274 401 P CA -0.191 62.867 63.100 -0.070 0.000 0.770 401 P CB 1.266 32.941 31.700 -0.041 0.000 0.867 402 T N 1.072 115.638 114.554 0.020 0.000 2.684 402 T HA -0.049 4.293 4.350 -0.015 0.000 0.267 402 T C 0.796 175.511 174.700 0.024 0.000 1.036 402 T CA 1.325 63.483 62.100 0.098 0.000 1.148 402 T CB -0.144 68.757 68.868 0.055 0.000 0.863 402 T HN 0.475 nan 8.240 nan 0.000 0.436 403 S N -0.137 115.558 115.700 -0.009 0.000 2.532 403 S HA 0.671 5.132 4.470 -0.015 0.000 0.299 403 S C 0.028 174.611 174.600 -0.027 0.000 1.105 403 S CA -0.433 57.748 58.200 -0.032 0.000 1.018 403 S CB 2.109 65.290 63.200 -0.032 0.000 1.021 403 S HN 0.823 nan 8.310 nan 0.000 0.483 404 G N 1.902 110.682 108.800 -0.034 0.000 2.335 404 G HA2 0.108 4.059 3.960 -0.015 0.000 0.592 404 G HA3 0.108 4.059 3.960 -0.015 0.000 0.592 404 G C -2.049 172.838 174.900 -0.022 0.000 1.442 404 G CA -1.158 43.928 45.100 -0.023 0.000 0.976 404 G HN 0.567 nan 8.290 nan 0.000 0.652 405 D N 0.011 120.404 120.400 -0.011 0.000 2.382 405 D HA 0.374 5.005 4.640 -0.015 0.000 0.259 405 D C 0.081 176.393 176.300 0.020 0.000 1.224 405 D CA 0.737 54.737 54.000 0.001 0.000 0.894 405 D CB 1.941 42.752 40.800 0.017 0.000 1.127 405 D HN 0.751 nan 8.370 nan 0.000 0.487 406 V N 3.635 123.571 119.914 0.036 0.000 3.077 406 V HA 0.270 4.381 4.120 -0.015 0.000 0.299 406 V C -1.780 174.386 176.094 0.119 0.000 1.276 406 V CA -0.854 61.484 62.300 0.064 0.000 0.993 406 V CB 2.364 34.214 31.823 0.045 0.000 1.076 406 V HN 0.253 nan 8.190 nan 0.000 0.434 407 I N 5.981 126.619 120.570 0.112 0.000 2.378 407 I HA 0.531 4.692 4.170 -0.015 0.000 0.291 407 I C -0.194 175.971 176.117 0.079 0.000 0.992 407 I CA -0.700 60.677 61.300 0.128 0.000 1.154 407 I CB 1.548 39.611 38.000 0.106 0.000 1.315 407 I HN 0.336 nan 8.210 nan 0.000 0.448 408 V N 7.007 126.950 119.914 0.049 0.000 2.350 408 V HA 0.370 4.481 4.120 -0.015 0.000 0.285 408 V C 0.060 176.102 176.094 -0.086 0.000 1.014 408 V CA -0.724 61.564 62.300 -0.021 0.000 0.831 408 V CB 2.028 33.834 31.823 -0.027 0.000 1.000 408 V HN 0.426 nan 8.190 nan 0.000 0.433 409 V N 4.966 124.870 119.914 -0.017 0.000 2.328 409 V HA 0.872 4.983 4.120 -0.015 0.000 0.278 409 V C 0.422 176.538 176.094 0.036 0.000 1.021 409 V CA 0.159 62.470 62.300 0.018 0.000 0.838 409 V CB 0.945 32.827 31.823 0.098 0.000 0.999 409 V HN 1.051 nan 8.190 nan 0.000 0.447 410 A N 4.064 126.876 122.820 -0.014 0.000 2.533 410 A HA 0.955 5.266 4.320 -0.015 0.000 0.293 410 A C 0.035 177.707 177.584 0.146 0.000 1.228 410 A CA -0.034 52.054 52.037 0.085 0.000 0.689 410 A CB 1.766 20.858 19.000 0.152 0.000 1.303 410 A HN 0.710 nan 8.150 nan 0.000 0.444 411 T N -2.400 112.286 114.554 0.221 0.000 2.902 411 T HA 0.433 4.774 4.350 -0.015 0.000 0.287 411 T C -0.216 174.708 174.700 0.373 0.000 1.048 411 T CA 0.160 62.425 62.100 0.276 0.000 0.941 411 T CB 0.321 69.290 68.868 0.167 0.000 1.432 411 T HN 0.340 nan 8.240 nan 0.000 0.586 412 D N 0.719 121.301 120.400 0.303 0.000 2.324 412 D HA 0.250 4.881 4.640 -0.015 0.000 0.235 412 D C 0.722 177.163 176.300 0.236 0.000 1.095 412 D CA 0.090 54.269 54.000 0.298 0.000 0.871 412 D CB -0.663 40.229 40.800 0.154 0.000 0.906 412 D HN 0.778 nan 8.370 nan 0.000 0.522 413 A N 1.240 124.183 122.820 0.205 0.000 2.526 413 A HA 0.016 4.327 4.320 -0.015 0.000 0.267 413 A C 0.613 178.376 177.584 0.298 0.000 1.095 413 A CA -0.144 51.993 52.037 0.166 0.000 0.775 413 A CB -0.392 18.616 19.000 0.013 0.000 1.036 413 A HN 0.372 nan 8.150 nan 0.000 0.510 414 L N 3.251 124.608 121.223 0.223 0.000 2.640 414 L HA -0.024 4.307 4.340 -0.015 0.000 0.280 414 L C 0.672 177.714 176.870 0.287 0.000 1.229 414 L CA 0.420 55.392 54.840 0.220 0.000 0.919 414 L CB 0.239 42.378 42.059 0.134 0.000 1.168 414 L HN 0.767 nan 8.230 nan 0.000 0.496 415 M N 4.435 124.189 119.600 0.258 0.000 3.590 415 M HA 0.145 4.616 4.480 -0.015 0.000 0.214 415 M C 0.189 176.577 176.300 0.147 0.000 1.306 415 M CA -0.325 55.072 55.300 0.162 0.000 1.479 415 M CB -0.396 32.258 32.600 0.091 0.000 1.083 415 M HN 0.529 nan 8.290 nan 0.000 0.617 416 T N 1.515 116.145 114.554 0.128 0.000 2.933 416 T HA 0.152 4.493 4.350 -0.015 0.000 0.306 416 T C 1.275 176.022 174.700 0.078 0.000 1.045 416 T CA 1.315 63.464 62.100 0.080 0.000 1.143 416 T CB 0.466 69.370 68.868 0.059 0.000 1.003 416 T HN 0.956 nan 8.240 nan 0.000 0.540 417 G N 1.674 110.510 108.800 0.059 0.000 2.182 417 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.248 417 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.248 417 G C -0.271 174.714 174.900 0.142 0.000 1.042 417 G CA -0.030 45.107 45.100 0.062 0.000 0.775 417 G HN 0.836 nan 8.290 nan 0.000 0.501 418 F N 0.909 120.821 119.950 -0.062 0.000 2.623 418 F HA 0.583 5.106 4.527 -0.008 0.000 0.323 418 F C 0.020 175.780 175.800 -0.067 0.000 1.158 418 F CA -0.421 57.531 58.000 -0.080 0.000 1.030 418 F CB 1.210 40.144 39.000 -0.109 0.000 1.280 418 F HN 0.083 nan 8.300 nan 0.000 0.474 419 T N 4.675 118.750 114.554 -0.797 0.000 2.909 419 T HA 0.439 4.780 4.350 -0.015 0.000 0.289 419 T C 1.111 175.146 174.700 -1.107 0.000 1.005 419 T CA 0.162 61.847 62.100 -0.691 0.000 1.084 419 T CB 1.474 70.084 68.868 -0.430 0.000 0.975 419 T HN 0.850 nan 8.240 nan 0.000 0.509 420 G N 0.874 109.341 108.800 -0.555 0.000 2.866 420 G HA2 -0.107 3.844 3.960 -0.015 0.000 0.207 420 G HA3 -0.107 3.844 3.960 -0.015 0.000 0.207 420 G C 0.230 174.730 174.900 -0.665 0.000 1.402 420 G CA 0.746 45.624 45.100 -0.370 0.000 0.830 420 G HN 0.823 nan 8.290 nan 0.000 0.644 421 D N -1.251 118.935 120.400 -0.355 0.000 2.746 421 D HA -0.129 4.502 4.640 -0.015 0.000 0.241 421 D C -1.082 174.955 176.300 -0.439 0.000 1.140 421 D CA 0.433 54.230 54.000 -0.337 0.000 0.707 421 D CB -1.382 39.196 40.800 -0.369 0.000 1.034 421 D HN 0.056 nan 8.370 nan 0.000 0.423 422 F N 0.737 120.672 119.950 -0.024 0.000 2.427 422 F HA 0.291 4.812 4.527 -0.009 0.000 0.348 422 F C 1.641 177.449 175.800 0.014 0.000 1.125 422 F CA -1.092 56.907 58.000 -0.001 0.000 0.989 422 F CB 1.354 40.388 39.000 0.057 0.000 1.165 422 F HN -0.192 nan 8.300 nan 0.000 0.442 423 D N 0.893 121.364 120.400 0.119 0.000 2.133 423 D HA -0.147 4.485 4.640 -0.015 0.000 0.192 423 D C 0.892 177.337 176.300 0.241 0.000 1.001 423 D CA 1.729 55.793 54.000 0.106 0.000 0.844 423 D CB 0.179 40.969 40.800 -0.017 0.000 0.944 423 D HN 0.477 nan 8.370 nan 0.000 0.447 424 S N -1.280 114.649 115.700 0.381 0.000 2.685 424 S HA 0.608 5.070 4.470 -0.015 0.000 0.282 424 S C -0.897 173.882 174.600 0.300 0.000 1.159 424 S CA -0.894 57.513 58.200 0.346 0.000 0.833 424 S CB 2.873 66.256 63.200 0.305 0.000 1.151 424 S HN -0.134 nan 8.310 nan 0.000 0.485 425 V N 1.376 121.446 119.914 0.259 0.000 2.668 425 V HA 0.486 4.597 4.120 -0.015 0.000 0.304 425 V C -1.100 175.120 176.094 0.211 0.000 1.071 425 V CA -0.534 61.924 62.300 0.263 0.000 0.894 425 V CB 1.509 33.583 31.823 0.418 0.000 1.008 425 V HN 0.888 nan 8.190 nan 0.000 0.425 426 I N 3.780 124.421 120.570 0.119 0.000 2.339 426 I HA 0.499 4.660 4.170 -0.015 0.000 0.290 426 I C -0.878 175.380 176.117 0.234 0.000 0.994 426 I CA -0.266 61.030 61.300 -0.008 0.000 1.191 426 I CB 1.765 39.630 38.000 -0.226 0.000 1.343 426 I HN 0.524 nan 8.210 nan 0.000 0.458 427 D N 4.834 125.364 120.400 0.215 0.000 2.375 427 D HA 0.274 4.905 4.640 -0.015 0.000 0.247 427 D C 0.623 177.117 176.300 0.324 0.000 1.061 427 D CA -0.729 53.483 54.000 0.354 0.000 0.834 427 D CB 1.790 42.806 40.800 0.361 0.000 1.247 427 D HN 0.673 nan 8.370 nan 0.000 0.489 428 C N 1.940 121.343 119.300 0.172 0.000 2.539 428 C HA 0.253 4.704 4.460 -0.015 0.000 0.271 428 C C 0.783 175.640 174.990 -0.223 0.000 1.412 428 C CA -0.382 58.448 59.018 -0.315 0.000 1.729 428 C CB -1.908 24.929 27.740 -1.506 0.000 1.739 428 C HN 0.819 nan 8.230 nan 0.000 0.570 429 N N 1.604 120.281 118.700 -0.038 0.000 2.721 429 N HA -0.162 4.569 4.740 -0.015 0.000 0.249 429 N C -0.344 175.132 175.510 -0.056 0.000 1.072 429 N CA 0.798 53.843 53.050 -0.008 0.000 0.710 429 N CB -1.431 37.090 38.487 0.057 0.000 0.993 429 N HN 0.913 nan 8.380 nan 0.000 0.547 430 T N -2.834 111.660 114.554 -0.099 0.000 2.912 430 T HA 0.698 5.039 4.350 -0.015 0.000 0.299 430 T C -0.265 174.440 174.700 0.009 0.000 1.052 430 T CA -0.720 61.347 62.100 -0.055 0.000 0.996 430 T CB 2.109 70.914 68.868 -0.106 0.000 1.070 430 T HN 0.143 nan 8.240 nan 0.000 0.465 431 C N 1.738 121.061 119.300 0.038 0.000 2.667 431 C HA 0.842 5.293 4.460 -0.015 0.000 0.323 431 C C 0.183 175.223 174.990 0.083 0.000 1.214 431 C CA -0.693 58.358 59.018 0.055 0.000 1.721 431 C CB 1.713 29.469 27.740 0.027 0.000 2.275 431 C HN 0.890 nan 8.230 nan 0.000 0.491 432 V N 1.472 121.432 119.914 0.076 0.000 2.532 432 V HA 0.784 4.896 4.120 -0.015 0.000 0.295 432 V C 0.259 176.385 176.094 0.054 0.000 1.041 432 V CA 0.164 62.507 62.300 0.071 0.000 0.926 432 V CB 1.760 33.609 31.823 0.044 0.000 0.992 432 V HN 1.016 nan 8.190 nan 0.000 0.457 433 T N 2.789 117.379 114.554 0.060 0.000 2.821 433 T HA 0.421 4.762 4.350 -0.015 0.000 0.306 433 T C -1.635 173.110 174.700 0.075 0.000 1.313 433 T CA -0.716 61.421 62.100 0.061 0.000 1.012 433 T CB 1.988 70.895 68.868 0.066 0.000 1.298 433 T HN 0.610 nan 8.240 nan 0.000 0.502 434 Q N 1.897 121.751 119.800 0.090 0.000 2.230 434 Q HA 0.596 4.927 4.340 -0.015 0.000 0.253 434 Q C -0.724 175.348 176.000 0.120 0.000 0.919 434 Q CA -0.565 55.313 55.803 0.125 0.000 0.908 434 Q CB 1.608 30.456 28.738 0.184 0.000 1.245 434 Q HN 0.710 nan 8.270 nan 0.000 0.437 435 T N 0.355 114.974 114.554 0.108 0.000 2.893 435 T HA 0.397 4.738 4.350 -0.015 0.000 0.293 435 T C -0.835 173.902 174.700 0.062 0.000 1.027 435 T CA -0.615 61.534 62.100 0.080 0.000 0.988 435 T CB 2.136 71.036 68.868 0.054 0.000 1.043 435 T HN 0.397 nan 8.240 nan 0.000 0.461 436 V N 2.310 122.240 119.914 0.026 0.000 2.472 436 V HA 0.695 4.806 4.120 -0.015 0.000 0.290 436 V C -1.274 174.655 176.094 -0.275 0.000 1.037 436 V CA -0.441 61.825 62.300 -0.056 0.000 0.908 436 V CB 1.587 33.417 31.823 0.011 0.000 0.985 436 V HN 0.976 nan 8.190 nan 0.000 0.454 437 D N 4.861 125.102 120.400 -0.265 0.000 2.788 437 D HA 0.371 5.002 4.640 -0.015 0.000 0.247 437 D C -0.882 175.273 176.300 -0.241 0.000 1.236 437 D CA -0.396 53.422 54.000 -0.303 0.000 0.898 437 D CB 1.125 41.876 40.800 -0.081 0.000 1.401 437 D HN 0.337 nan 8.370 nan 0.000 0.549 438 F N 2.648 122.634 119.950 0.059 0.000 2.659 438 F HA 0.163 4.681 4.527 -0.014 0.000 0.360 438 F C 1.876 177.692 175.800 0.027 0.000 1.218 438 F CA -0.490 57.527 58.000 0.028 0.000 1.317 438 F CB -0.313 38.594 39.000 -0.155 0.000 1.697 438 F HN 0.313 nan 8.300 nan 0.000 0.637 439 S N -0.180 115.612 115.700 0.153 0.000 2.515 439 S HA -0.069 4.392 4.470 -0.015 0.000 0.231 439 S C 0.983 175.633 174.600 0.083 0.000 0.987 439 S CA -0.054 58.202 58.200 0.094 0.000 0.936 439 S CB -0.619 62.621 63.200 0.067 0.000 0.766 439 S HN 0.612 nan 8.310 nan 0.000 0.528 440 L N 1.969 123.257 121.223 0.108 0.000 3.660 440 L HA -0.160 4.171 4.340 -0.015 0.000 0.440 440 L C -0.705 176.188 176.870 0.038 0.000 1.262 440 L CA 0.745 55.626 54.840 0.069 0.000 0.837 440 L CB -1.916 40.170 42.059 0.044 0.000 1.689 440 L HN 0.612 nan 8.230 nan 0.000 0.890 441 D N -0.924 119.495 120.400 0.031 0.000 2.879 441 D HA 0.262 4.894 4.640 -0.015 0.000 0.351 441 D C -1.578 174.710 176.300 -0.020 0.000 1.239 441 D CA -0.913 53.090 54.000 0.005 0.000 0.771 441 D CB 0.803 41.608 40.800 0.007 0.000 1.176 441 D HN 0.196 nan 8.370 nan 0.000 0.496 442 P HA -0.007 nan 4.420 nan 0.000 0.238 442 P C 0.976 178.291 177.300 0.025 0.000 1.183 442 P CA 0.634 63.731 63.100 -0.005 0.000 0.813 442 P CB 0.905 32.595 31.700 -0.016 0.000 0.944 443 T N -1.626 112.940 114.554 0.020 0.000 3.274 443 T HA 0.376 4.717 4.350 -0.015 0.000 0.186 443 T C 0.492 175.329 174.700 0.228 0.000 0.799 443 T CA -0.113 62.052 62.100 0.108 0.000 1.611 443 T CB -0.568 68.336 68.868 0.059 0.000 2.155 443 T HN 0.058 nan 8.240 nan 0.000 0.427 444 F N 0.406 120.493 119.950 0.228 0.000 2.640 444 F HA 0.861 5.380 4.527 -0.015 0.000 0.324 444 F C -1.224 174.669 175.800 0.154 0.000 1.077 444 F CA -1.162 56.966 58.000 0.213 0.000 0.965 444 F CB 1.514 40.719 39.000 0.343 0.000 1.351 444 F HN 0.276 nan 8.300 nan 0.000 0.487 445 T N 3.420 118.179 114.554 0.342 0.000 2.848 445 T HA 0.603 4.944 4.350 -0.015 0.000 0.285 445 T C -0.987 173.845 174.700 0.221 0.000 0.995 445 T CA -0.424 61.795 62.100 0.198 0.000 0.970 445 T CB 1.464 70.388 68.868 0.093 0.000 0.976 445 T HN 0.457 nan 8.240 nan 0.000 0.441 446 I N 4.005 124.673 120.570 0.164 0.000 2.389 446 I HA 0.424 4.585 4.170 -0.015 0.000 0.288 446 I C 0.087 176.245 176.117 0.069 0.000 0.999 446 I CA -0.886 60.464 61.300 0.084 0.000 1.129 446 I CB 1.439 39.382 38.000 -0.094 0.000 1.288 446 I HN 0.801 nan 8.210 nan 0.000 0.444 447 E N 3.182 123.429 120.200 0.079 0.000 2.290 447 E HA 0.427 4.768 4.350 -0.015 0.000 0.274 447 E C -0.637 176.014 176.600 0.084 0.000 0.889 447 E CA -0.898 55.548 56.400 0.077 0.000 0.760 447 E CB 1.827 31.565 29.700 0.063 0.000 1.206 447 E HN 0.507 nan 8.360 nan 0.000 0.419 448 T N 0.758 115.362 114.554 0.084 0.000 2.779 448 T HA 0.402 4.743 4.350 -0.015 0.000 0.296 448 T C 0.232 174.972 174.700 0.066 0.000 0.938 448 T CA -0.116 62.030 62.100 0.078 0.000 1.119 448 T CB 0.727 69.634 68.868 0.065 0.000 0.891 448 T HN 0.625 nan 8.240 nan 0.000 0.526 449 T N 0.032 114.628 114.554 0.070 0.000 2.865 449 T HA 0.720 5.061 4.350 -0.015 0.000 0.294 449 T C 0.315 175.067 174.700 0.087 0.000 1.119 449 T CA -0.613 61.532 62.100 0.075 0.000 1.007 449 T CB 1.345 70.252 68.868 0.065 0.000 1.225 449 T HN 0.888 nan 8.240 nan 0.000 0.515 450 T N -1.286 113.332 114.554 0.106 0.000 2.816 450 T HA 0.701 5.042 4.350 -0.015 0.000 0.282 450 T C -0.080 174.666 174.700 0.076 0.000 0.993 450 T CA -0.584 61.589 62.100 0.121 0.000 0.994 450 T CB 1.196 70.157 68.868 0.156 0.000 1.025 450 T HN 1.467 nan 8.240 nan 0.000 0.529 451 V N 1.171 121.123 119.914 0.064 0.000 3.036 451 V HA 0.474 4.585 4.120 -0.015 0.000 0.280 451 V C -2.829 173.283 176.094 0.030 0.000 1.497 451 V CA -1.889 60.437 62.300 0.044 0.000 0.982 451 V CB 2.484 34.335 31.823 0.046 0.000 1.171 451 V HN 1.027 nan 8.190 nan 0.000 0.444 452 P HA 0.119 nan 4.420 nan 0.000 0.265 452 P C -0.412 176.892 177.300 0.007 0.000 1.193 452 P CA 0.150 63.257 63.100 0.011 0.000 0.765 452 P CB 0.469 32.176 31.700 0.013 0.000 0.823 453 Q N 2.809 122.607 119.800 -0.004 0.000 2.614 453 Q HA 0.074 4.405 4.340 -0.015 0.000 0.244 453 Q C -0.066 175.926 176.000 -0.014 0.000 1.097 453 Q CA -0.010 55.785 55.803 -0.013 0.000 0.986 453 Q CB 0.268 28.986 28.738 -0.032 0.000 1.308 453 Q HN 0.503 nan 8.270 nan 0.000 0.546 454 D N -0.259 120.130 120.400 -0.019 0.000 2.650 454 D HA 0.342 4.974 4.640 -0.015 0.000 0.255 454 D C 0.488 176.762 176.300 -0.045 0.000 1.135 454 D CA -0.154 53.834 54.000 -0.020 0.000 1.099 454 D CB 0.509 41.310 40.800 0.000 0.000 1.273 454 D HN 0.582 nan 8.370 nan 0.000 0.628 455 A N -0.064 122.727 122.820 -0.050 0.000 1.883 455 A HA -0.100 4.211 4.320 -0.015 0.000 0.217 455 A C 2.368 179.896 177.584 -0.094 0.000 1.186 455 A CA 2.400 54.390 52.037 -0.077 0.000 0.624 455 A CB -1.151 17.803 19.000 -0.078 0.000 0.822 455 A HN 0.373 nan 8.150 nan 0.000 0.444 456 V N -0.408 119.462 119.914 -0.073 0.000 2.287 456 V HA -0.238 3.873 4.120 -0.015 0.000 0.248 456 V C 2.796 178.842 176.094 -0.078 0.000 1.053 456 V CA 2.412 64.666 62.300 -0.077 0.000 1.027 456 V CB -1.011 30.814 31.823 0.004 0.000 0.646 456 V HN 0.663 nan 8.190 nan 0.000 0.447 457 S N -0.521 115.138 115.700 -0.068 0.000 2.368 457 S HA -0.236 4.225 4.470 -0.015 0.000 0.225 457 S C 2.236 176.742 174.600 -0.157 0.000 1.030 457 S CA 1.737 59.877 58.200 -0.101 0.000 0.999 457 S CB -0.349 62.803 63.200 -0.080 0.000 0.844 457 S HN 0.526 nan 8.310 nan 0.000 0.459 458 R N 0.240 120.657 120.500 -0.138 0.000 2.120 458 R HA -0.028 4.303 4.340 -0.015 0.000 0.234 458 R C 2.275 178.422 176.300 -0.256 0.000 1.123 458 R CA 1.629 57.627 56.100 -0.169 0.000 0.975 458 R CB -0.290 29.930 30.300 -0.133 0.000 0.866 458 R HN 0.410 nan 8.270 nan 0.000 0.446 459 S N 0.423 115.997 115.700 -0.210 0.000 2.362 459 S HA -0.106 4.355 4.470 -0.015 0.000 0.221 459 S C 1.759 176.234 174.600 -0.208 0.000 1.032 459 S CA 0.892 58.959 58.200 -0.222 0.000 0.973 459 S CB -0.083 63.008 63.200 -0.181 0.000 0.849 459 S HN 0.420 nan 8.310 nan 0.000 0.465 460 Q N 0.786 120.487 119.800 -0.166 0.000 2.050 460 Q HA -0.037 4.294 4.340 -0.015 0.000 0.202 460 Q C 2.443 178.346 176.000 -0.161 0.000 0.980 460 Q CA 0.912 56.641 55.803 -0.123 0.000 0.840 460 Q CB -0.157 28.530 28.738 -0.085 0.000 0.898 460 Q HN 0.305 nan 8.270 nan 0.000 0.424 461 R N 0.602 120.919 120.500 -0.305 0.000 2.080 461 R HA -0.134 4.198 4.340 -0.015 0.000 0.236 461 R C 2.223 178.431 176.300 -0.154 0.000 1.137 461 R CA 1.398 57.226 56.100 -0.453 0.000 0.943 461 R CB -0.562 29.432 30.300 -0.510 0.000 0.846 461 R HN 0.260 nan 8.270 nan 0.000 0.431 462 R N 0.278 120.564 120.500 -0.357 0.000 2.075 462 R HA -0.072 4.259 4.340 -0.015 0.000 0.232 462 R C 2.149 178.348 176.300 -0.169 0.000 1.126 462 R CA 1.490 57.313 56.100 -0.461 0.000 0.963 462 R CB -0.568 29.257 30.300 -0.790 0.000 0.858 462 R HN 0.318 nan 8.270 nan 0.000 0.435 463 G N 0.574 109.280 108.800 -0.157 0.000 2.615 463 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.213 463 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.213 463 G C 1.073 175.984 174.900 0.019 0.000 1.135 463 G CA 0.067 45.109 45.100 -0.095 0.000 0.772 463 G HN 0.204 nan 8.290 nan 0.000 0.542 464 R N -0.410 120.152 120.500 0.102 0.000 2.299 464 R HA 0.110 4.441 4.340 -0.015 0.000 0.197 464 R C 0.741 177.189 176.300 0.246 0.000 0.971 464 R CA 0.281 56.510 56.100 0.215 0.000 1.030 464 R CB -0.412 30.073 30.300 0.308 0.000 0.932 464 R HN 0.318 nan 8.270 nan 0.000 0.477 465 T N -2.372 112.287 114.554 0.176 0.000 2.865 465 T HA 0.468 4.809 4.350 -0.015 0.000 0.294 465 T C 0.013 174.794 174.700 0.136 0.000 1.119 465 T CA 0.202 62.415 62.100 0.187 0.000 1.007 465 T CB 1.579 70.587 68.868 0.233 0.000 1.225 465 T HN 0.311 nan 8.240 nan 0.000 0.515 466 G N 2.207 111.089 108.800 0.137 0.000 2.198 466 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.257 466 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.257 466 G C -0.050 174.929 174.900 0.131 0.000 1.042 466 G CA 0.216 45.402 45.100 0.143 0.000 0.791 466 G HN 0.769 nan 8.290 nan 0.000 0.502 467 R N -0.225 120.323 120.500 0.081 0.000 2.235 467 R HA 0.470 4.801 4.340 -0.015 0.000 0.338 467 R C 1.618 177.936 176.300 0.031 0.000 1.087 467 R CA 0.646 56.779 56.100 0.054 0.000 0.948 467 R CB 0.658 30.967 30.300 0.016 0.000 1.099 467 R HN 1.105 nan 8.270 nan 0.000 0.483 468 G N 3.099 111.922 108.800 0.039 0.000 2.708 468 G HA2 -0.402 3.550 3.960 -0.015 0.000 0.229 468 G HA3 -0.402 3.550 3.960 -0.015 0.000 0.229 468 G C 0.427 175.334 174.900 0.011 0.000 1.236 468 G CA 0.702 45.812 45.100 0.016 0.000 0.749 468 G HN 0.605 nan 8.290 nan 0.000 0.515 469 R N -0.406 120.104 120.500 0.016 0.000 2.917 469 R HA 0.831 5.162 4.340 -0.015 0.000 0.220 469 R C 0.377 176.696 176.300 0.030 0.000 1.485 469 R CA -1.014 55.095 56.100 0.014 0.000 1.037 469 R CB 0.397 30.702 30.300 0.008 0.000 1.929 469 R HN 0.170 nan 8.270 nan 0.000 0.526 470 M N 0.798 120.417 119.600 0.032 0.000 2.216 470 M HA 0.347 4.818 4.480 -0.015 0.000 0.356 470 M C -0.006 176.339 176.300 0.075 0.000 1.205 470 M CA -0.057 55.272 55.300 0.048 0.000 1.122 470 M CB 1.387 34.011 32.600 0.039 0.000 1.571 470 M HN 0.909 nan 8.290 nan 0.000 0.464 471 G N 3.383 112.244 108.800 0.102 0.000 2.659 471 G HA2 0.765 4.716 3.960 -0.015 0.000 0.296 471 G HA3 0.765 4.716 3.960 -0.015 0.000 0.296 471 G C -1.393 173.602 174.900 0.159 0.000 1.369 471 G CA -0.656 44.527 45.100 0.138 0.000 0.937 471 G HN 0.663 nan 8.290 nan 0.000 0.485 472 I N 0.539 121.219 120.570 0.184 0.000 2.474 472 I HA 0.356 4.518 4.170 -0.015 0.000 0.294 472 I C -1.392 174.879 176.117 0.258 0.000 1.005 472 I CA -1.002 60.410 61.300 0.186 0.000 1.113 472 I CB 2.272 40.349 38.000 0.129 0.000 1.289 472 I HN 0.479 nan 8.210 nan 0.000 0.436 473 Y N 6.350 126.726 120.300 0.127 0.000 2.376 473 Y HA 0.502 5.042 4.550 -0.016 0.000 0.326 473 Y C -0.695 175.316 175.900 0.186 0.000 0.970 473 Y CA -0.838 57.354 58.100 0.154 0.000 1.248 473 Y CB 0.826 39.382 38.460 0.159 0.000 1.117 473 Y HN 0.467 nan 8.280 nan 0.000 0.476 474 R N 6.641 126.949 120.500 -0.321 0.000 2.346 474 R HA 0.492 4.823 4.340 -0.015 0.000 0.311 474 R C -1.195 174.795 176.300 -0.517 0.000 0.983 474 R CA -0.607 55.255 56.100 -0.396 0.000 0.880 474 R CB 1.146 31.266 30.300 -0.300 0.000 1.100 474 R HN 0.615 nan 8.270 nan 0.000 0.453 475 F N -1.183 118.475 119.950 -0.486 0.000 2.661 475 F HA 0.565 5.082 4.527 -0.017 0.000 0.347 475 F C 0.471 176.207 175.800 -0.107 0.000 1.086 475 F CA -1.200 56.605 58.000 -0.325 0.000 1.016 475 F CB 0.340 39.174 39.000 -0.276 0.000 1.368 475 F HN 0.059 nan 8.300 nan 0.000 0.505 476 V N -0.964 119.077 119.914 0.212 0.000 3.570 476 V HA 0.247 4.358 4.120 -0.015 0.000 0.257 476 V C -0.104 176.128 176.094 0.229 0.000 1.272 476 V CA 0.793 63.188 62.300 0.157 0.000 1.079 476 V CB 0.504 32.449 31.823 0.202 0.000 0.829 476 V HN 0.910 nan 8.190 nan 0.000 0.454 477 T N 1.600 116.385 114.554 0.386 0.000 2.952 477 T HA 0.343 4.684 4.350 -0.015 0.000 0.305 477 T C -2.089 172.776 174.700 0.276 0.000 1.064 477 T CA -0.720 61.557 62.100 0.296 0.000 1.008 477 T CB 3.034 71.983 68.868 0.134 0.000 1.078 477 T HN -0.040 nan 8.240 nan 0.000 0.459 478 P HA 0.097 nan 4.420 nan 0.000 0.216 478 P C 1.013 178.237 177.300 -0.126 0.000 1.154 478 P CA 0.431 63.464 63.100 -0.112 0.000 0.857 478 P CB -0.108 31.651 31.700 0.098 0.000 0.787 479 G N 0.888 109.671 108.800 -0.028 0.000 2.750 479 G HA2 0.226 4.178 3.960 -0.015 0.000 0.250 479 G HA3 0.226 4.178 3.960 -0.015 0.000 0.250 479 G C -0.585 174.290 174.900 -0.043 0.000 1.230 479 G CA -0.059 45.023 45.100 -0.030 0.000 0.883 479 G HN 0.454 nan 8.290 nan 0.000 0.573 480 E N -1.274 118.905 120.200 -0.036 0.000 2.597 480 E HA 0.280 4.621 4.350 -0.015 0.000 0.310 480 E C -0.650 175.935 176.600 -0.026 0.000 0.970 480 E CA -1.010 55.368 56.400 -0.035 0.000 0.819 480 E CB 0.795 30.460 29.700 -0.057 0.000 1.267 480 E HN 0.711 nan 8.360 nan 0.000 0.411 481 R N 1.986 122.477 120.500 -0.015 0.000 2.401 481 R HA 0.359 4.690 4.340 -0.015 0.000 0.299 481 R C -2.349 173.945 176.300 -0.011 0.000 1.064 481 R CA -1.699 54.397 56.100 -0.008 0.000 1.000 481 R CB -0.377 29.924 30.300 0.003 0.000 0.973 481 R HN 0.198 nan 8.270 nan 0.000 0.438 482 P HA -0.116 nan 4.420 nan 0.000 0.266 482 P C -0.163 177.136 177.300 -0.002 0.000 1.186 482 P CA 0.331 63.421 63.100 -0.017 0.000 0.767 482 P CB 0.678 32.367 31.700 -0.018 0.000 0.820 483 S N 1.106 116.805 115.700 -0.003 0.000 2.632 483 S HA 0.537 4.998 4.470 -0.015 0.000 0.267 483 S C 1.074 175.703 174.600 0.048 0.000 1.193 483 S CA 0.108 58.325 58.200 0.028 0.000 1.003 483 S CB -0.131 63.081 63.200 0.020 0.000 1.073 483 S HN 0.907 nan 8.310 nan 0.000 0.553 484 G N -0.574 108.284 108.800 0.097 0.000 2.130 484 G HA2 -0.151 3.800 3.960 -0.015 0.000 0.216 484 G HA3 -0.151 3.800 3.960 -0.015 0.000 0.216 484 G C -0.338 174.657 174.900 0.158 0.000 0.999 484 G CA 0.177 45.353 45.100 0.127 0.000 0.686 484 G HN 0.654 nan 8.290 nan 0.000 0.515 485 M N -0.759 118.947 119.600 0.178 0.000 2.484 485 M HA 0.751 5.222 4.480 -0.015 0.000 0.289 485 M C -0.591 175.863 176.300 0.256 0.000 1.206 485 M CA -0.965 54.416 55.300 0.134 0.000 0.892 485 M CB 2.439 35.064 32.600 0.042 0.000 1.712 485 M HN 0.488 nan 8.290 nan 0.000 0.462 486 F N -1.352 118.620 119.950 0.037 0.000 2.654 486 F HA 0.660 5.178 4.527 -0.014 0.000 0.308 486 F C -0.993 174.831 175.800 0.040 0.000 1.108 486 F CA -1.201 56.816 58.000 0.028 0.000 0.957 486 F CB 0.853 39.858 39.000 0.010 0.000 1.309 486 F HN 0.504 nan 8.300 nan 0.000 0.446 487 D N 0.847 121.361 120.400 0.189 0.000 2.368 487 D HA 0.159 4.790 4.640 -0.015 0.000 0.240 487 D C 1.254 177.658 176.300 0.175 0.000 1.169 487 D CA 0.537 54.611 54.000 0.122 0.000 0.906 487 D CB 1.797 42.678 40.800 0.136 0.000 1.187 487 D HN 0.717 nan 8.370 nan 0.000 0.435 488 S N 0.849 116.666 115.700 0.194 0.000 2.447 488 S HA -0.166 4.295 4.470 -0.015 0.000 0.233 488 S C 1.830 176.645 174.600 0.358 0.000 1.006 488 S CA 1.527 59.949 58.200 0.370 0.000 0.957 488 S CB -0.501 63.100 63.200 0.668 0.000 0.773 488 S HN 0.524 nan 8.310 nan 0.000 0.507 489 S N 0.522 116.370 115.700 0.247 0.000 2.474 489 S HA -0.020 4.441 4.470 -0.015 0.000 0.235 489 S C 1.680 176.328 174.600 0.080 0.000 0.997 489 S CA 1.016 59.301 58.200 0.141 0.000 0.949 489 S CB -0.655 62.671 63.200 0.210 0.000 0.766 489 S HN 0.380 nan 8.310 nan 0.000 0.517 490 V N 2.037 122.026 119.914 0.125 0.000 2.453 490 V HA -0.069 4.042 4.120 -0.015 0.000 0.247 490 V C 2.509 178.585 176.094 -0.030 0.000 1.048 490 V CA 1.496 63.821 62.300 0.042 0.000 1.049 490 V CB -0.843 31.055 31.823 0.126 0.000 0.672 490 V HN 0.476 nan 8.190 nan 0.000 0.457 491 L N -0.424 120.834 121.223 0.059 0.000 2.042 491 L HA -0.272 4.060 4.340 -0.015 0.000 0.210 491 L C 2.719 179.479 176.870 -0.184 0.000 1.076 491 L CA 1.872 56.727 54.840 0.025 0.000 0.749 491 L CB -0.868 41.347 42.059 0.260 0.000 0.893 491 L HN 0.495 nan 8.230 nan 0.000 0.432 492 C N 0.590 119.542 119.300 -0.581 0.000 2.413 492 C HA -0.168 4.283 4.460 -0.015 0.000 0.277 492 C C 2.611 177.496 174.990 -0.176 0.000 1.265 492 C CA 1.171 59.752 59.018 -0.728 0.000 1.752 492 C CB -0.720 26.323 27.740 -1.163 0.000 1.998 492 C HN 0.508 nan 8.230 nan 0.000 0.489 493 E N -0.712 119.400 120.200 -0.148 0.000 2.150 493 E HA -0.175 4.166 4.350 -0.015 0.000 0.193 493 E C 2.242 178.706 176.600 -0.228 0.000 0.985 493 E CA 1.548 57.791 56.400 -0.262 0.000 0.814 493 E CB -0.183 29.278 29.700 -0.399 0.000 0.752 493 E HN 0.753 nan 8.360 nan 0.000 0.466 494 C N 0.247 119.397 119.300 -0.249 0.000 2.462 494 C HA -0.127 4.324 4.460 -0.015 0.000 0.278 494 C C 2.402 177.162 174.990 -0.383 0.000 1.253 494 C CA 0.452 59.293 59.018 -0.294 0.000 1.713 494 C CB -1.015 26.508 27.740 -0.363 0.000 2.049 494 C HN 0.450 nan 8.230 nan 0.000 0.477 495 Y N 1.020 121.048 120.300 -0.454 0.000 2.165 495 Y HA -0.214 4.327 4.550 -0.014 0.000 0.286 495 Y C 2.458 177.803 175.900 -0.925 0.000 1.155 495 Y CA 2.062 59.709 58.100 -0.755 0.000 1.164 495 Y CB -0.665 37.113 38.460 -1.136 0.000 0.978 495 Y HN 0.415 nan 8.280 nan 0.000 0.513 496 D N -0.055 119.968 120.400 -0.628 0.000 2.104 496 D HA -0.214 4.418 4.640 -0.015 0.000 0.194 496 D C 2.222 178.481 176.300 -0.068 0.000 0.994 496 D CA 1.455 55.364 54.000 -0.152 0.000 0.830 496 D CB -0.022 40.903 40.800 0.207 0.000 0.959 496 D HN 0.355 nan 8.370 nan 0.000 0.452 497 A N 0.588 123.373 122.820 -0.058 0.000 1.873 497 A HA -0.004 4.308 4.320 -0.015 0.000 0.215 497 A C 2.442 180.024 177.584 -0.003 0.000 1.186 497 A CA 2.041 54.116 52.037 0.062 0.000 0.616 497 A CB -1.152 17.899 19.000 0.086 0.000 0.823 497 A HN 0.367 nan 8.150 nan 0.000 0.442 498 G N -1.148 107.649 108.800 -0.005 0.000 2.450 498 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.220 498 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.220 498 G C 1.417 176.284 174.900 -0.056 0.000 1.130 498 G CA 1.398 46.527 45.100 0.049 0.000 0.760 498 G HN 0.534 nan 8.290 nan 0.000 0.557 499 C N 0.044 119.229 119.300 -0.191 0.000 2.533 499 C HA 0.528 4.979 4.460 -0.015 0.000 0.272 499 C C 3.146 178.065 174.990 -0.117 0.000 1.371 499 C CA 0.419 59.273 59.018 -0.272 0.000 1.758 499 C CB -0.250 27.011 27.740 -0.800 0.000 1.972 499 C HN 0.548 nan 8.230 nan 0.000 0.522 500 A N -1.553 121.205 122.820 -0.102 0.000 2.035 500 A HA 0.182 4.493 4.320 -0.015 0.000 0.208 500 A C 1.556 178.819 177.584 -0.536 0.000 1.206 500 A CA 0.387 52.303 52.037 -0.202 0.000 0.773 500 A CB -0.297 18.576 19.000 -0.212 0.000 0.878 500 A HN 0.674 nan 8.150 nan 0.000 0.469 501 W N -2.645 118.467 121.300 -0.313 0.000 3.063 501 W HA 0.248 4.900 4.660 -0.013 0.000 0.246 501 W C 0.970 177.212 176.519 -0.461 0.000 1.145 501 W CA 0.152 57.188 57.345 -0.516 0.000 1.510 501 W CB 0.220 29.092 29.460 -0.980 0.000 0.904 501 W HN 0.284 nan 8.180 nan 0.000 0.679 502 Y N 0.892 121.299 120.300 0.178 0.000 2.524 502 Y HA 0.240 4.781 4.550 -0.015 0.000 0.266 502 Y C 0.279 176.193 175.900 0.023 0.000 1.180 502 Y CA -0.889 57.257 58.100 0.076 0.000 1.244 502 Y CB -1.059 37.419 38.460 0.029 0.000 1.125 502 Y HN -0.015 nan 8.280 nan 0.000 0.524 503 E N 0.800 121.060 120.200 0.101 0.000 2.269 503 E HA -0.225 4.116 4.350 -0.015 0.000 0.223 503 E C -0.902 175.729 176.600 0.052 0.000 1.244 503 E CA 0.239 56.675 56.400 0.059 0.000 0.713 503 E CB -1.520 28.214 29.700 0.057 0.000 1.178 503 E HN 0.455 nan 8.360 nan 0.000 0.370 504 L N 0.992 122.243 121.223 0.046 0.000 2.307 504 L HA 0.311 4.642 4.340 -0.015 0.000 0.284 504 L C 1.147 178.017 176.870 -0.001 0.000 1.023 504 L CA -0.739 54.114 54.840 0.022 0.000 0.810 504 L CB 1.407 43.477 42.059 0.018 0.000 1.231 504 L HN 0.085 nan 8.230 nan 0.000 0.423 505 T N -0.445 114.117 114.554 0.014 0.000 2.898 505 T HA 0.157 4.499 4.350 -0.015 0.000 0.301 505 T C -1.883 172.849 174.700 0.054 0.000 1.049 505 T CA -1.404 60.713 62.100 0.028 0.000 1.095 505 T CB 1.078 69.968 68.868 0.037 0.000 0.976 505 T HN 0.333 nan 8.240 nan 0.000 0.539 506 P HA -0.096 nan 4.420 nan 0.000 0.217 506 P C 1.621 179.067 177.300 0.243 0.000 1.148 506 P CA 1.541 64.781 63.100 0.234 0.000 0.828 506 P CB -0.247 31.568 31.700 0.192 0.000 0.783 507 A N -0.080 122.822 122.820 0.137 0.000 1.902 507 A HA -0.235 4.076 4.320 -0.015 0.000 0.217 507 A C 2.114 179.748 177.584 0.084 0.000 1.181 507 A CA 1.655 53.759 52.037 0.112 0.000 0.623 507 A CB -1.100 17.944 19.000 0.073 0.000 0.818 507 A HN 0.199 nan 8.150 nan 0.000 0.443 508 E N -0.724 119.506 120.200 0.050 0.000 2.051 508 E HA -0.141 4.200 4.350 -0.015 0.000 0.192 508 E C 2.057 178.649 176.600 -0.015 0.000 0.991 508 E CA 1.605 58.014 56.400 0.015 0.000 0.799 508 E CB -0.505 29.196 29.700 0.002 0.000 0.748 508 E HN 0.558 nan 8.360 nan 0.000 0.449 509 T N 0.907 115.432 114.554 -0.049 0.000 2.759 509 T HA -0.150 4.191 4.350 -0.015 0.000 0.269 509 T C 2.144 176.739 174.700 -0.176 0.000 1.042 509 T CA 1.414 63.389 62.100 -0.208 0.000 1.140 509 T CB -0.199 68.388 68.868 -0.468 0.000 0.864 509 T HN 0.049 nan 8.240 nan 0.000 0.455 510 S N 0.615 116.341 115.700 0.043 0.000 2.368 510 S HA -0.070 4.392 4.470 -0.015 0.000 0.225 510 S C 2.307 176.956 174.600 0.083 0.000 1.030 510 S CA 0.705 58.998 58.200 0.155 0.000 0.999 510 S CB -0.442 62.906 63.200 0.248 0.000 0.844 510 S HN 0.283 nan 8.310 nan 0.000 0.459 511 V N 2.143 122.089 119.914 0.054 0.000 2.295 511 V HA -0.206 3.905 4.120 -0.015 0.000 0.246 511 V C 2.451 178.564 176.094 0.031 0.000 1.049 511 V CA 1.725 64.050 62.300 0.042 0.000 1.024 511 V CB -0.591 31.247 31.823 0.026 0.000 0.648 511 V HN 0.404 nan 8.190 nan 0.000 0.447 512 R N -0.383 120.118 120.500 0.002 0.000 2.066 512 R HA -0.053 4.278 4.340 -0.015 0.000 0.232 512 R C 2.302 178.618 176.300 0.026 0.000 1.131 512 R CA 1.323 57.423 56.100 0.001 0.000 0.955 512 R CB -0.451 29.822 30.300 -0.045 0.000 0.851 512 R HN 0.397 nan 8.270 nan 0.000 0.432 513 L N 0.350 121.566 121.223 -0.012 0.000 2.083 513 L HA -0.138 4.193 4.340 -0.015 0.000 0.209 513 L C 2.673 179.624 176.870 0.134 0.000 1.083 513 L CA 0.988 55.843 54.840 0.025 0.000 0.752 513 L CB -0.341 41.695 42.059 -0.038 0.000 0.899 513 L HN 0.087 nan 8.230 nan 0.000 0.433 514 R N 0.972 121.540 120.500 0.113 0.000 2.081 514 R HA -0.136 4.195 4.340 -0.015 0.000 0.235 514 R C 2.220 178.593 176.300 0.121 0.000 1.131 514 R CA 1.772 57.946 56.100 0.123 0.000 0.960 514 R CB -0.728 29.631 30.300 0.098 0.000 0.856 514 R HN 0.295 nan 8.270 nan 0.000 0.436 515 A N -0.698 122.185 122.820 0.106 0.000 1.940 515 A HA -0.204 4.107 4.320 -0.015 0.000 0.219 515 A C 2.169 179.825 177.584 0.119 0.000 1.176 515 A CA 1.565 53.658 52.037 0.094 0.000 0.631 515 A CB -0.930 18.116 19.000 0.076 0.000 0.814 515 A HN 0.593 nan 8.150 nan 0.000 0.446 516 Y N -0.095 120.226 120.300 0.035 0.000 2.200 516 Y HA -0.091 4.450 4.550 -0.015 0.000 0.290 516 Y C 1.754 177.696 175.900 0.070 0.000 1.137 516 Y CA 1.610 59.734 58.100 0.040 0.000 1.163 516 Y CB -0.149 38.323 38.460 0.020 0.000 0.988 516 Y HN 0.193 nan 8.280 nan 0.000 0.518 517 L N 0.382 121.787 121.223 0.303 0.000 2.291 517 L HA -0.100 4.231 4.340 -0.015 0.000 0.214 517 L C 1.678 178.601 176.870 0.088 0.000 1.120 517 L CA 1.468 56.434 54.840 0.211 0.000 0.799 517 L CB -0.988 41.194 42.059 0.205 0.000 0.925 517 L HN 0.279 nan 8.230 nan 0.000 0.446 518 N N -1.646 117.097 118.700 0.072 0.000 2.494 518 N HA -0.032 4.699 4.740 -0.015 0.000 0.182 518 N C -0.053 175.469 175.510 0.020 0.000 1.076 518 N CA 0.191 53.268 53.050 0.046 0.000 0.908 518 N CB 0.203 38.721 38.487 0.051 0.000 0.967 518 N HN 0.215 nan 8.380 nan 0.000 0.449 519 T N 2.729 117.273 114.554 -0.017 0.000 2.729 519 T HA 0.262 4.604 4.350 -0.015 0.000 0.296 519 T C -2.358 172.326 174.700 -0.026 0.000 0.928 519 T CA -1.193 60.887 62.100 -0.034 0.000 1.045 519 T CB 1.610 70.422 68.868 -0.094 0.000 0.902 519 T HN -0.047 nan 8.240 nan 0.000 0.500 520 P HA 0.414 nan 4.420 nan 0.000 0.274 520 P C 1.076 178.421 177.300 0.075 0.000 1.231 520 P CA 0.252 63.371 63.100 0.031 0.000 0.790 520 P CB 0.566 32.279 31.700 0.022 0.000 0.951 521 G N 0.008 108.810 108.800 0.002 0.000 2.195 521 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.246 521 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.246 521 G C -0.122 174.837 174.900 0.099 0.000 0.984 521 G CA -0.280 44.800 45.100 -0.034 0.000 0.633 521 G HN 0.420 nan 8.290 nan 0.000 0.525 522 L N 0.820 122.072 121.223 0.048 0.000 2.358 522 L HA 0.552 4.883 4.340 -0.015 0.000 0.268 522 L C -1.965 174.966 176.870 0.101 0.000 1.032 522 L CA -2.499 52.343 54.840 0.004 0.000 0.805 522 L CB 1.122 42.974 42.059 -0.345 0.000 1.253 522 L HN -0.174 nan 8.230 nan 0.000 0.452 523 P HA 0.004 nan 4.420 nan 0.000 0.265 523 P C -0.814 176.792 177.300 0.510 0.000 1.193 523 P CA -0.049 63.273 63.100 0.369 0.000 0.765 523 P CB 0.588 32.546 31.700 0.429 0.000 0.823 524 V N 1.634 121.698 119.914 0.251 0.000 3.093 524 V HA 0.903 5.014 4.120 -0.015 0.000 0.320 524 V C -0.145 175.697 176.094 -0.421 0.000 1.093 524 V CA -0.824 61.499 62.300 0.040 0.000 1.016 524 V CB 1.536 33.358 31.823 -0.001 0.000 1.096 524 V HN 0.948 nan 8.190 nan 0.000 0.452 525 C N 0.795 119.805 119.300 -0.484 0.000 3.292 525 C HA 0.507 4.958 4.460 -0.015 0.000 0.338 525 C C -0.626 174.162 174.990 -0.336 0.000 1.323 525 C CA -0.689 57.951 59.018 -0.630 0.000 1.232 525 C CB 0.898 27.809 27.740 -1.381 0.000 1.517 525 C HN 1.154 nan 8.230 nan 0.000 0.470 526 Q N 1.333 120.948 119.800 -0.309 0.000 2.333 526 Q HA 0.136 4.467 4.340 -0.015 0.000 0.299 526 Q C -0.364 175.420 176.000 -0.359 0.000 1.067 526 Q CA 0.748 56.336 55.803 -0.358 0.000 0.943 526 Q CB 0.488 28.889 28.738 -0.562 0.000 1.233 526 Q HN 0.703 nan 8.270 nan 0.000 0.401 527 D N 1.677 121.936 120.400 -0.234 0.000 2.483 527 D HA 0.043 4.675 4.640 -0.015 0.000 0.220 527 D C -0.436 175.904 176.300 0.067 0.000 1.173 527 D CA 0.052 54.026 54.000 -0.042 0.000 0.964 527 D CB -0.130 40.684 40.800 0.023 0.000 1.046 527 D HN 0.492 nan 8.370 nan 0.000 0.517 528 H N 3.063 122.255 119.070 0.203 0.000 2.469 528 H HA 0.194 4.741 4.556 -0.015 0.000 0.286 528 H C 1.591 177.100 175.328 0.301 0.000 1.106 528 H CA -0.345 55.819 56.048 0.194 0.000 1.055 528 H CB 0.828 30.724 29.762 0.223 0.000 1.618 528 H HN 0.275 nan 8.280 nan 0.000 0.559 529 L N 0.346 121.803 121.223 0.391 0.000 2.012 529 L HA -0.207 4.124 4.340 -0.015 0.000 0.210 529 L C 2.549 179.553 176.870 0.223 0.000 1.073 529 L CA 1.708 56.785 54.840 0.395 0.000 0.748 529 L CB -0.288 41.971 42.059 0.334 0.000 0.891 529 L HN 0.474 nan 8.230 nan 0.000 0.431 530 E N 0.114 120.408 120.200 0.157 0.000 2.085 530 E HA -0.283 4.058 4.350 -0.015 0.000 0.194 530 E C 2.132 178.729 176.600 -0.004 0.000 0.994 530 E CA 1.512 57.956 56.400 0.072 0.000 0.801 530 E CB -0.147 29.590 29.700 0.063 0.000 0.743 530 E HN 0.349 nan 8.360 nan 0.000 0.453 531 F N -0.024 119.832 119.950 -0.158 0.000 2.051 531 F HA -0.160 4.358 4.527 -0.015 0.000 0.296 531 F C 1.723 177.342 175.800 -0.301 0.000 1.122 531 F CA 1.893 59.691 58.000 -0.336 0.000 1.201 531 F CB -0.879 37.754 39.000 -0.613 0.000 0.978 531 F HN 0.103 nan 8.300 nan 0.000 0.472 532 W N 0.992 122.046 121.300 -0.409 0.000 2.342 532 W HA -0.197 4.454 4.660 -0.014 0.000 0.297 532 W C 2.657 178.744 176.519 -0.720 0.000 1.213 532 W CA 1.295 58.295 57.345 -0.574 0.000 1.251 532 W CB -0.531 28.730 29.460 -0.333 0.000 1.136 532 W HN 0.187 nan 8.180 nan 0.000 0.526 533 E N 0.191 120.056 120.200 -0.558 0.000 2.110 533 E HA -0.190 4.151 4.350 -0.015 0.000 0.193 533 E C 1.999 178.528 176.600 -0.118 0.000 0.988 533 E CA 1.631 57.788 56.400 -0.406 0.000 0.804 533 E CB -0.149 29.490 29.700 -0.101 0.000 0.745 533 E HN 0.135 nan 8.360 nan 0.000 0.458 534 S N 0.042 115.648 115.700 -0.157 0.000 2.368 534 S HA -0.119 4.342 4.470 -0.015 0.000 0.224 534 S C 2.054 176.651 174.600 -0.005 0.000 1.029 534 S CA 1.050 59.199 58.200 -0.084 0.000 0.988 534 S CB -0.120 62.972 63.200 -0.179 0.000 0.838 534 S HN 0.137 nan 8.310 nan 0.000 0.462 535 V N 1.185 120.990 119.914 -0.182 0.000 2.237 535 V HA -0.167 3.944 4.120 -0.015 0.000 0.245 535 V C 1.931 178.017 176.094 -0.014 0.000 1.046 535 V CA 1.809 64.055 62.300 -0.090 0.000 1.007 535 V CB -0.889 30.779 31.823 -0.258 0.000 0.638 535 V HN 0.410 nan 8.190 nan 0.000 0.445 536 F N 0.628 120.557 119.950 -0.035 0.000 2.293 536 F HA -0.130 4.388 4.527 -0.015 0.000 0.300 536 F C 2.541 178.307 175.800 -0.057 0.000 1.086 536 F CA 1.611 59.585 58.000 -0.043 0.000 1.375 536 F CB -1.135 37.825 39.000 -0.068 0.000 1.045 536 F HN 0.090 nan 8.300 nan 0.000 0.516 537 T N -0.979 113.655 114.554 0.134 0.000 2.833 537 T HA -0.120 4.221 4.350 -0.015 0.000 0.269 537 T C 2.247 176.916 174.700 -0.052 0.000 1.054 537 T CA 1.383 63.523 62.100 0.067 0.000 1.135 537 T CB -0.694 68.231 68.868 0.094 0.000 0.869 537 T HN 0.439 nan 8.240 nan 0.000 0.466 538 G N 0.633 109.334 108.800 -0.165 0.000 2.880 538 G HA2 0.189 4.140 3.960 -0.015 0.000 0.209 538 G HA3 0.189 4.140 3.960 -0.015 0.000 0.209 538 G C 0.588 175.214 174.900 -0.456 0.000 1.157 538 G CA -0.234 44.490 45.100 -0.627 0.000 0.779 538 G HN 0.445 nan 8.290 nan 0.000 0.539 539 L N 3.321 124.335 121.223 -0.348 0.000 2.480 539 L HA 0.237 4.568 4.340 -0.015 0.000 0.243 539 L C 0.718 177.531 176.870 -0.096 0.000 1.315 539 L CA -0.460 54.021 54.840 -0.598 0.000 1.231 539 L CB -0.638 40.978 42.059 -0.738 0.000 1.444 539 L HN 0.093 nan 8.230 nan 0.000 0.409 540 T N -3.592 110.955 114.554 -0.011 0.000 2.927 540 T HA 0.301 4.643 4.350 -0.015 0.000 0.281 540 T C 0.477 175.208 174.700 0.052 0.000 0.998 540 T CA -0.588 61.463 62.100 -0.083 0.000 1.019 540 T CB 1.013 69.587 68.868 -0.491 0.000 1.061 540 T HN 0.509 nan 8.240 nan 0.000 0.518 541 H N -1.117 118.081 119.070 0.213 0.000 2.748 541 H HA -0.128 4.419 4.556 -0.015 0.000 0.322 541 H C 0.105 175.482 175.328 0.082 0.000 1.208 541 H CA 0.283 56.406 56.048 0.126 0.000 1.151 541 H CB -1.919 27.891 29.762 0.080 0.000 1.505 541 H HN 0.782 nan 8.280 nan 0.000 0.429 542 I N 0.523 121.210 120.570 0.195 0.000 3.004 542 I HA 0.010 4.171 4.170 -0.015 0.000 0.287 542 I C 0.962 177.053 176.117 -0.044 0.000 1.144 542 I CA 0.024 61.319 61.300 -0.008 0.000 1.353 542 I CB 0.666 38.653 38.000 -0.022 0.000 1.417 542 I HN 0.154 nan 8.210 nan 0.000 0.602 543 D N 4.822 125.156 120.400 -0.109 0.000 2.336 543 D HA 0.179 4.811 4.640 -0.015 0.000 0.249 543 D C 0.717 176.950 176.300 -0.113 0.000 1.213 543 D CA 0.168 54.070 54.000 -0.164 0.000 0.870 543 D CB 1.630 42.214 40.800 -0.361 0.000 1.076 543 D HN 0.650 nan 8.370 nan 0.000 0.483 544 A N 4.388 127.161 122.820 -0.077 0.000 1.917 544 A HA -0.286 4.025 4.320 -0.015 0.000 0.219 544 A C 1.946 179.509 177.584 -0.035 0.000 1.182 544 A CA 2.110 54.122 52.037 -0.041 0.000 0.633 544 A CB -0.839 18.148 19.000 -0.021 0.000 0.819 544 A HN 0.856 nan 8.150 nan 0.000 0.448 545 H N -1.119 117.852 119.070 -0.166 0.000 2.267 545 H HA -0.165 4.383 4.556 -0.014 0.000 0.297 545 H C 1.760 177.098 175.328 0.015 0.000 1.080 545 H CA 2.365 58.337 56.048 -0.128 0.000 1.278 545 H CB -0.577 29.039 29.762 -0.244 0.000 1.365 545 H HN 0.517 nan 8.280 nan 0.000 0.489 546 F N -0.176 119.736 119.950 -0.064 0.000 2.161 546 F HA -0.229 4.289 4.527 -0.015 0.000 0.300 546 F C 2.765 178.475 175.800 -0.150 0.000 1.089 546 F CA 0.458 58.386 58.000 -0.119 0.000 1.282 546 F CB -0.228 38.750 39.000 -0.037 0.000 1.010 546 F HN 0.214 nan 8.300 nan 0.000 0.485 547 L N -0.559 120.692 121.223 0.046 0.000 2.012 547 L HA -0.280 4.051 4.340 -0.015 0.000 0.210 547 L C 2.753 179.553 176.870 -0.117 0.000 1.073 547 L CA 1.509 56.313 54.840 -0.059 0.000 0.748 547 L CB -0.518 41.489 42.059 -0.088 0.000 0.891 547 L HN 0.128 nan 8.230 nan 0.000 0.431 548 S N -0.849 114.775 115.700 -0.126 0.000 2.370 548 S HA -0.269 4.192 4.470 -0.015 0.000 0.226 548 S C 1.833 176.360 174.600 -0.122 0.000 1.033 548 S CA 1.603 59.717 58.200 -0.144 0.000 1.011 548 S CB -0.069 63.060 63.200 -0.118 0.000 0.852 548 S HN 0.480 nan 8.310 nan 0.000 0.457 549 Q N -0.216 119.503 119.800 -0.136 0.000 2.050 549 Q HA -0.117 4.214 4.340 -0.015 0.000 0.202 549 Q C 2.531 178.502 176.000 -0.049 0.000 0.980 549 Q CA 1.985 57.730 55.803 -0.096 0.000 0.840 549 Q CB -0.555 28.117 28.738 -0.109 0.000 0.898 549 Q HN 0.848 nan 8.270 nan 0.000 0.424 550 T N -0.978 113.547 114.554 -0.048 0.000 2.867 550 T HA -0.080 4.261 4.350 -0.015 0.000 0.268 550 T C 1.618 176.318 174.700 0.001 0.000 1.057 550 T CA 0.868 62.949 62.100 -0.032 0.000 1.136 550 T CB -0.051 68.796 68.868 -0.034 0.000 0.874 550 T HN 0.122 nan 8.240 nan 0.000 0.466 551 K N 0.874 121.245 120.400 -0.049 0.000 2.217 551 K HA -0.002 4.310 4.320 -0.015 0.000 0.202 551 K C 2.656 179.376 176.600 0.200 0.000 1.051 551 K CA 1.045 57.328 56.287 -0.006 0.000 0.952 551 K CB -0.092 32.106 32.500 -0.503 0.000 0.736 551 K HN 0.567 nan 8.250 nan 0.000 0.453 552 Q N 0.081 119.935 119.800 0.091 0.000 2.137 552 Q HA 0.009 4.340 4.340 -0.015 0.000 0.198 552 Q C 2.063 178.116 176.000 0.088 0.000 0.960 552 Q CA 0.915 56.783 55.803 0.110 0.000 0.847 552 Q CB -0.036 28.735 28.738 0.054 0.000 0.915 552 Q HN 0.261 nan 8.270 nan 0.000 0.448 553 A N 0.755 123.607 122.820 0.054 0.000 2.178 553 A HA 0.033 4.344 4.320 -0.015 0.000 0.218 553 A C 1.695 179.303 177.584 0.040 0.000 1.157 553 A CA 1.061 53.117 52.037 0.031 0.000 0.689 553 A CB -0.911 18.090 19.000 0.001 0.000 0.787 553 A HN 0.519 nan 8.150 nan 0.000 0.465 554 G N -0.267 108.584 108.800 0.084 0.000 2.187 554 G HA2 -0.286 3.666 3.960 -0.015 0.000 0.261 554 G HA3 -0.286 3.666 3.960 -0.015 0.000 0.261 554 G C -0.083 174.835 174.900 0.030 0.000 1.000 554 G CA 0.475 45.618 45.100 0.071 0.000 0.718 554 G HN 0.567 nan 8.290 nan 0.000 0.519 555 D N -0.359 120.055 120.400 0.023 0.000 2.349 555 D HA 0.073 4.704 4.640 -0.015 0.000 0.239 555 D C 1.653 177.947 176.300 -0.011 0.000 1.315 555 D CA -0.287 53.709 54.000 -0.005 0.000 0.937 555 D CB 0.299 41.082 40.800 -0.029 0.000 1.133 555 D HN 0.093 nan 8.370 nan 0.000 0.489 556 N N -0.371 118.319 118.700 -0.017 0.000 2.062 556 N HA -0.095 4.636 4.740 -0.015 0.000 0.191 556 N C 0.288 175.611 175.510 -0.312 0.000 1.042 556 N CA 0.981 53.938 53.050 -0.155 0.000 0.845 556 N CB -0.087 38.360 38.487 -0.068 0.000 1.024 556 N HN 0.274 nan 8.380 nan 0.000 0.424 557 F N 1.493 121.459 119.950 0.025 0.000 2.371 557 F HA 0.349 4.867 4.527 -0.014 0.000 0.343 557 F C -1.479 174.372 175.800 0.086 0.000 1.150 557 F CA -2.143 55.902 58.000 0.075 0.000 1.220 557 F CB 1.395 40.437 39.000 0.070 0.000 1.475 557 F HN -0.017 nan 8.300 nan 0.000 0.521 558 P HA -0.270 nan 4.420 nan 0.000 0.215 558 P C 1.631 179.036 177.300 0.175 0.000 1.153 558 P CA 1.701 64.886 63.100 0.141 0.000 0.853 558 P CB 0.190 31.959 31.700 0.115 0.000 0.788 559 Y N 0.654 121.056 120.300 0.169 0.000 2.163 559 Y HA -0.119 4.422 4.550 -0.015 0.000 0.288 559 Y C 2.641 178.723 175.900 0.304 0.000 1.136 559 Y CA 1.410 59.647 58.100 0.229 0.000 1.147 559 Y CB -0.930 37.709 38.460 0.298 0.000 0.987 559 Y HN -0.266 nan 8.280 nan 0.000 0.509 560 L N -1.328 120.169 121.223 0.458 0.000 2.046 560 L HA -0.238 4.093 4.340 -0.015 0.000 0.208 560 L C 2.294 179.386 176.870 0.371 0.000 1.077 560 L CA 1.219 56.254 54.840 0.325 0.000 0.747 560 L CB -0.797 41.286 42.059 0.040 0.000 0.896 560 L HN 0.131 nan 8.230 nan 0.000 0.432 561 V N 0.164 120.218 119.914 0.233 0.000 2.295 561 V HA -0.299 3.812 4.120 -0.015 0.000 0.246 561 V C 2.746 178.941 176.094 0.169 0.000 1.049 561 V CA 1.886 64.253 62.300 0.112 0.000 1.024 561 V CB -0.875 30.836 31.823 -0.188 0.000 0.648 561 V HN 0.495 nan 8.190 nan 0.000 0.447 562 A N -1.570 121.302 122.820 0.086 0.000 1.972 562 A HA -0.257 4.054 4.320 -0.015 0.000 0.219 562 A C 2.120 179.736 177.584 0.053 0.000 1.169 562 A CA 1.949 54.017 52.037 0.052 0.000 0.635 562 A CB -0.683 18.312 19.000 -0.008 0.000 0.810 562 A HN 0.632 nan 8.150 nan 0.000 0.446 563 Y N -0.176 120.122 120.300 -0.004 0.000 2.184 563 Y HA -0.170 4.371 4.550 -0.015 0.000 0.290 563 Y C 2.666 178.600 175.900 0.057 0.000 1.129 563 Y CA 2.170 60.273 58.100 0.004 0.000 1.144 563 Y CB -0.244 38.231 38.460 0.026 0.000 0.995 563 Y HN 0.427 nan 8.280 nan 0.000 0.513 564 Q N 0.502 120.460 119.800 0.264 0.000 2.135 564 Q HA -0.169 4.162 4.340 -0.015 0.000 0.204 564 Q C 2.121 178.084 176.000 -0.061 0.000 0.981 564 Q CA 1.993 57.834 55.803 0.064 0.000 0.856 564 Q CB -0.553 28.299 28.738 0.190 0.000 0.902 564 Q HN 0.481 nan 8.270 nan 0.000 0.425 565 A N -0.783 122.055 122.820 0.029 0.000 1.898 565 A HA -0.134 4.177 4.320 -0.015 0.000 0.216 565 A C 2.299 179.835 177.584 -0.080 0.000 1.181 565 A CA 1.764 53.716 52.037 -0.142 0.000 0.620 565 A CB -1.013 17.791 19.000 -0.326 0.000 0.819 565 A HN 0.488 nan 8.150 nan 0.000 0.442 566 T N -0.127 114.447 114.554 0.035 0.000 2.665 566 T HA -0.156 4.185 4.350 -0.015 0.000 0.268 566 T C 1.871 176.528 174.700 -0.072 0.000 1.035 566 T CA 1.754 63.896 62.100 0.071 0.000 1.151 566 T CB -0.471 68.247 68.868 -0.250 0.000 0.862 566 T HN 0.155 nan 8.240 nan 0.000 0.438 567 V N 0.784 120.572 119.914 -0.210 0.000 2.343 567 V HA -0.211 3.900 4.120 -0.015 0.000 0.247 567 V C 2.840 178.848 176.094 -0.144 0.000 1.051 567 V CA 1.396 63.565 62.300 -0.219 0.000 1.036 567 V CB -0.793 30.788 31.823 -0.404 0.000 0.654 567 V HN 0.626 nan 8.190 nan 0.000 0.451 568 C N 0.124 119.324 119.300 -0.166 0.000 2.418 568 C HA -0.153 4.298 4.460 -0.015 0.000 0.280 568 C C 3.118 178.074 174.990 -0.057 0.000 1.223 568 C CA 0.989 59.916 59.018 -0.152 0.000 1.736 568 C CB -1.423 26.175 27.740 -0.237 0.000 2.056 568 C HN 0.636 nan 8.230 nan 0.000 0.459 569 A N 0.427 123.254 122.820 0.012 0.000 1.884 569 A HA -0.269 4.042 4.320 -0.015 0.000 0.219 569 A C 2.083 179.699 177.584 0.054 0.000 1.197 569 A CA 2.323 54.416 52.037 0.095 0.000 0.637 569 A CB -0.633 18.545 19.000 0.296 0.000 0.827 569 A HN 0.568 nan 8.150 nan 0.000 0.450 570 R N -0.611 119.913 120.500 0.040 0.000 2.170 570 R HA -0.060 4.271 4.340 -0.015 0.000 0.242 570 R C 1.748 178.066 176.300 0.030 0.000 1.145 570 R CA 1.416 57.533 56.100 0.028 0.000 0.984 570 R CB -0.494 29.825 30.300 0.032 0.000 0.869 570 R HN 0.512 nan 8.270 nan 0.000 0.455 571 A N -0.624 122.211 122.820 0.024 0.000 2.465 571 A HA 0.136 4.447 4.320 -0.015 0.000 0.255 571 A C 0.149 177.739 177.584 0.009 0.000 1.274 571 A CA -0.132 51.920 52.037 0.024 0.000 0.920 571 A CB 0.063 19.085 19.000 0.038 0.000 1.033 571 A HN 0.327 nan 8.150 nan 0.000 0.516 572 Q N -1.944 117.860 119.800 0.008 0.000 2.422 572 Q HA -0.255 4.076 4.340 -0.015 0.000 0.245 572 Q C 0.445 176.436 176.000 -0.014 0.000 0.922 572 Q CA 0.708 56.514 55.803 0.005 0.000 1.192 572 Q CB -2.138 26.611 28.738 0.018 0.000 1.641 572 Q HN 0.956 nan 8.270 nan 0.000 0.552 573 A N 0.631 123.427 122.820 -0.039 0.000 2.279 573 A HA 0.772 5.083 4.320 -0.015 0.000 0.303 573 A C -2.183 175.323 177.584 -0.130 0.000 1.108 573 A CA -1.270 50.725 52.037 -0.070 0.000 0.830 573 A CB 0.735 19.683 19.000 -0.086 0.000 1.106 573 A HN 0.053 nan 8.150 nan 0.000 0.493 574 P HA 0.381 nan 4.420 nan 0.000 0.280 574 P C -2.811 174.172 177.300 -0.528 0.000 1.272 574 P CA -1.685 61.242 63.100 -0.287 0.000 0.819 574 P CB 0.700 32.313 31.700 -0.144 0.000 1.122 575 P HA 0.208 nan 4.420 nan 0.000 0.275 575 P C -2.039 174.639 177.300 -1.037 0.000 1.266 575 P CA -1.592 60.834 63.100 -1.123 0.000 0.793 575 P CB -0.672 30.197 31.700 -1.386 0.000 1.074 576 P HA -0.120 nan 4.420 nan 0.000 0.216 576 P C 0.496 177.492 177.300 -0.507 0.000 1.150 576 P CA 1.832 64.521 63.100 -0.685 0.000 0.843 576 P CB -0.028 31.319 31.700 -0.588 0.000 0.787 577 S N -4.200 111.124 115.700 -0.627 0.000 2.643 577 S HA 0.333 4.794 4.470 -0.015 0.000 0.270 577 S C -1.427 172.975 174.600 -0.330 0.000 1.166 577 S CA -0.915 57.105 58.200 -0.300 0.000 0.815 577 S CB 0.061 63.255 63.200 -0.010 0.000 1.139 577 S HN -0.006 nan 8.310 nan 0.000 0.472 578 W N 1.428 122.767 121.300 0.066 0.000 2.987 578 W HA 0.364 5.015 4.660 -0.015 0.000 0.441 578 W C 0.575 177.187 176.519 0.154 0.000 0.853 578 W CA -0.320 57.089 57.345 0.107 0.000 2.222 578 W CB 0.075 29.561 29.460 0.044 0.000 1.139 578 W HN 0.782 nan 8.180 nan 0.000 0.819 579 D N 0.361 120.984 120.400 0.372 0.000 2.314 579 D HA -0.101 4.530 4.640 -0.015 0.000 0.252 579 D C 1.858 178.279 176.300 0.202 0.000 1.295 579 D CA 0.479 54.627 54.000 0.246 0.000 0.995 579 D CB 0.902 41.817 40.800 0.192 0.000 1.125 579 D HN 0.335 nan 8.370 nan 0.000 0.537 580 Q N -0.167 119.684 119.800 0.085 0.000 2.378 580 Q HA -0.103 4.228 4.340 -0.015 0.000 0.205 580 Q C 1.940 177.909 176.000 -0.051 0.000 0.954 580 Q CA 0.805 56.633 55.803 0.042 0.000 0.901 580 Q CB -0.579 28.169 28.738 0.017 0.000 0.981 580 Q HN 0.672 nan 8.270 nan 0.000 0.483 581 M N -2.166 117.317 119.600 -0.194 0.000 2.394 581 M HA 0.064 4.536 4.480 -0.015 0.000 0.264 581 M C 0.458 176.384 176.300 -0.624 0.000 1.073 581 M CA 1.139 56.167 55.300 -0.453 0.000 1.111 581 M CB -0.238 31.972 32.600 -0.651 0.000 1.401 581 M HN 0.150 nan 8.290 nan 0.000 0.448 582 W N 2.127 123.409 121.300 -0.031 0.000 3.239 582 W HA 0.271 4.922 4.660 -0.014 0.000 0.348 582 W C 1.822 178.329 176.519 -0.020 0.000 1.183 582 W CA -0.459 56.827 57.345 -0.098 0.000 1.819 582 W CB 0.065 29.388 29.460 -0.228 0.000 1.091 582 W HN 0.279 nan 8.180 nan 0.000 0.629 583 K N 0.446 120.931 120.400 0.142 0.000 2.242 583 K HA -0.312 3.999 4.320 -0.015 0.000 0.206 583 K C 1.684 178.362 176.600 0.130 0.000 1.045 583 K CA 2.001 58.382 56.287 0.157 0.000 0.930 583 K CB -1.396 31.151 32.500 0.079 0.000 0.726 583 K HN 0.370 nan 8.250 nan 0.000 0.462 584 C N -0.260 119.069 119.300 0.048 0.000 2.443 584 C HA 0.175 4.626 4.460 -0.015 0.000 0.290 584 C C 1.868 176.838 174.990 -0.032 0.000 1.476 584 C CA -0.234 58.780 59.018 -0.006 0.000 1.772 584 C CB -1.180 26.490 27.740 -0.117 0.000 1.714 584 C HN 0.498 nan 8.230 nan 0.000 0.562 585 L N 0.930 122.187 121.223 0.056 0.000 2.766 585 L HA 0.281 4.612 4.340 -0.015 0.000 0.242 585 L C 2.362 179.458 176.870 0.377 0.000 1.136 585 L CA 0.053 54.957 54.840 0.108 0.000 0.933 585 L CB -0.164 41.875 42.059 -0.033 0.000 1.241 585 L HN 0.429 nan 8.230 nan 0.000 0.522 586 I N -2.304 118.472 120.570 0.343 0.000 2.226 586 I HA -0.269 3.892 4.170 -0.015 0.000 0.245 586 I C 2.658 178.813 176.117 0.065 0.000 1.100 586 I CA 1.170 62.566 61.300 0.160 0.000 1.374 586 I CB -0.336 37.708 38.000 0.072 0.000 1.057 586 I HN 0.143 nan 8.210 nan 0.000 0.413 587 R N 1.558 122.124 120.500 0.110 0.000 2.103 587 R HA -0.059 4.272 4.340 -0.015 0.000 0.242 587 R C 2.044 178.389 176.300 0.075 0.000 1.142 587 R CA 1.928 58.081 56.100 0.088 0.000 0.960 587 R CB -0.724 29.655 30.300 0.132 0.000 0.858 587 R HN 0.503 nan 8.270 nan 0.000 0.439 588 L N 0.194 121.488 121.223 0.119 0.000 2.558 588 L HA 0.103 4.434 4.340 -0.015 0.000 0.225 588 L C 2.091 179.005 176.870 0.073 0.000 1.128 588 L CA 0.285 55.183 54.840 0.096 0.000 0.868 588 L CB -0.224 41.912 42.059 0.128 0.000 1.006 588 L HN 0.173 nan 8.230 nan 0.000 0.454 589 K N 1.180 121.632 120.400 0.087 0.000 2.077 589 K HA -0.239 4.072 4.320 -0.015 0.000 0.213 589 K C -0.536 175.996 176.600 -0.112 0.000 1.051 589 K CA 2.054 58.335 56.287 -0.011 0.000 0.929 589 K CB -0.808 31.408 32.500 -0.474 0.000 0.715 589 K HN 0.163 nan 8.250 nan 0.000 0.451 590 P HA -0.157 nan 4.420 nan 0.000 0.216 590 P C 0.969 178.205 177.300 -0.107 0.000 1.153 590 P CA 2.169 65.224 63.100 -0.075 0.000 0.858 590 P CB -0.078 31.603 31.700 -0.031 0.000 0.789 591 T N -4.219 110.272 114.554 -0.105 0.000 3.057 591 T HA 0.138 4.479 4.350 -0.015 0.000 0.254 591 T C 0.734 175.299 174.700 -0.224 0.000 1.094 591 T CA 0.024 62.069 62.100 -0.093 0.000 1.088 591 T CB -0.666 68.196 68.868 -0.010 0.000 0.934 591 T HN -0.057 nan 8.240 nan 0.000 0.497 592 L N 3.121 124.177 121.223 -0.278 0.000 2.369 592 L HA 0.398 4.730 4.340 -0.015 0.000 0.279 592 L C 0.155 176.757 176.870 -0.447 0.000 1.108 592 L CA -0.232 54.479 54.840 -0.214 0.000 0.852 592 L CB 0.030 42.079 42.059 -0.016 0.000 1.169 592 L HN 0.322 nan 8.230 nan 0.000 0.452 593 H N 1.879 120.979 119.070 0.049 0.000 2.977 593 H HA 0.683 5.231 4.556 -0.015 0.000 0.350 593 H C 0.238 175.570 175.328 0.007 0.000 1.238 593 H CA -0.133 55.937 56.048 0.036 0.000 1.124 593 H CB 2.073 31.852 29.762 0.029 0.000 1.866 593 H HN 0.661 nan 8.280 nan 0.000 0.550 594 G N 0.682 109.572 108.800 0.150 0.000 2.757 594 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.638 594 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.638 594 G C -2.973 171.932 174.900 0.009 0.000 1.344 594 G CA -1.114 44.021 45.100 0.058 0.000 0.855 594 G HN 0.432 nan 8.290 nan 0.000 0.537 595 P HA 0.362 nan 4.420 nan 0.000 0.271 595 P C 0.216 177.464 177.300 -0.087 0.000 1.233 595 P CA 0.187 63.258 63.100 -0.049 0.000 0.789 595 P CB 0.531 32.207 31.700 -0.040 0.000 0.951 596 T N 3.080 117.553 114.554 -0.134 0.000 2.799 596 T HA 0.346 4.687 4.350 -0.015 0.000 0.286 596 T C -2.347 172.243 174.700 -0.183 0.000 0.973 596 T CA -1.337 60.642 62.100 -0.202 0.000 1.035 596 T CB 0.511 69.198 68.868 -0.302 0.000 0.932 596 T HN 0.187 nan 8.240 nan 0.000 0.469 597 P HA 0.214 nan 4.420 nan 0.000 0.260 597 P C -0.545 176.597 177.300 -0.263 0.000 1.651 597 P CA -0.588 62.413 63.100 -0.164 0.000 1.139 597 P CB -0.042 31.565 31.700 -0.154 0.000 1.756 598 L N 3.698 124.779 121.223 -0.237 0.000 2.500 598 L HA 0.050 4.381 4.340 -0.015 0.000 0.272 598 L C 0.916 177.581 176.870 -0.341 0.000 1.149 598 L CA 0.601 55.262 54.840 -0.297 0.000 0.897 598 L CB -0.141 41.786 42.059 -0.221 0.000 1.178 598 L HN 0.312 nan 8.230 nan 0.000 0.473 599 L N 5.853 126.733 121.223 -0.572 0.000 2.202 599 L HA 0.121 4.452 4.340 -0.015 0.000 0.205 599 L C -0.471 175.958 176.870 -0.734 0.000 1.083 599 L CA 0.146 54.555 54.840 -0.719 0.000 0.790 599 L CB -0.267 41.106 42.059 -1.142 0.000 0.942 599 L HN 0.669 nan 8.230 nan 0.000 0.452 600 Y N -2.959 117.180 120.300 -0.268 0.000 2.741 600 Y HA 0.485 5.026 4.550 -0.014 0.000 0.339 600 Y C -0.892 174.835 175.900 -0.289 0.000 1.226 600 Y CA -2.264 55.539 58.100 -0.495 0.000 1.072 600 Y CB 0.519 38.346 38.460 -1.055 0.000 1.331 600 Y HN -0.215 nan 8.280 nan 0.000 0.453 601 R N 1.545 122.017 120.500 -0.046 0.000 2.239 601 R HA 0.554 4.885 4.340 -0.015 0.000 0.332 601 R C -0.972 175.391 176.300 0.103 0.000 0.988 601 R CA -0.510 55.615 56.100 0.041 0.000 0.859 601 R CB 0.919 31.227 30.300 0.013 0.000 1.148 601 R HN 0.678 nan 8.270 nan 0.000 0.482 602 L N 3.477 124.814 121.223 0.189 0.000 3.048 602 L HA 0.340 4.671 4.340 -0.015 0.000 0.234 602 L C 0.774 177.729 176.870 0.140 0.000 1.318 602 L CA -0.232 54.690 54.840 0.137 0.000 1.109 602 L CB 0.197 42.358 42.059 0.171 0.000 1.480 602 L HN 1.063 nan 8.230 nan 0.000 0.495 603 G N 0.512 109.381 108.800 0.115 0.000 2.348 603 G HA2 0.052 4.003 3.960 -0.015 0.000 0.199 603 G HA3 0.052 4.003 3.960 -0.015 0.000 0.199 603 G C -1.009 173.950 174.900 0.098 0.000 1.235 603 G CA -0.201 44.961 45.100 0.104 0.000 1.264 603 G HN 0.417 nan 8.290 nan 0.000 0.543 604 A N -0.922 121.962 122.820 0.106 0.000 2.325 604 A HA 0.924 5.235 4.320 -0.015 0.000 0.333 604 A C -0.298 177.326 177.584 0.067 0.000 1.155 604 A CA 0.145 52.227 52.037 0.074 0.000 0.814 604 A CB 1.792 20.830 19.000 0.063 0.000 1.206 604 A HN 2.223 nan 8.150 nan 0.000 0.482 605 V N 2.483 122.407 119.914 0.016 0.000 2.638 605 V HA 0.439 4.551 4.120 -0.015 0.000 0.306 605 V C -0.036 176.033 176.094 -0.041 0.000 1.052 605 V CA -0.501 61.774 62.300 -0.042 0.000 0.885 605 V CB 1.792 33.564 31.823 -0.085 0.000 0.999 605 V HN 1.020 nan 8.190 nan 0.000 0.424 606 Q N 3.857 123.624 119.800 -0.055 0.000 2.389 606 Q HA 0.154 4.485 4.340 -0.015 0.000 0.201 606 Q C 1.056 177.028 176.000 -0.046 0.000 0.956 606 Q CA 0.388 56.174 55.803 -0.028 0.000 0.871 606 Q CB -0.327 28.414 28.738 0.005 0.000 0.990 606 Q HN 0.878 nan 8.270 nan 0.000 0.554 607 N N 1.538 120.190 118.700 -0.080 0.000 2.178 607 N HA -0.126 4.606 4.740 -0.015 0.000 0.220 607 N C -0.773 174.690 175.510 -0.078 0.000 1.292 607 N CA 0.104 53.105 53.050 -0.082 0.000 0.871 607 N CB 0.542 38.939 38.487 -0.151 0.000 1.085 607 N HN 0.068 nan 8.380 nan 0.000 0.438 608 E N 0.161 120.325 120.200 -0.061 0.000 2.360 608 E HA 0.183 4.525 4.350 -0.015 0.000 0.269 608 E C -0.792 175.760 176.600 -0.080 0.000 1.022 608 E CA -0.288 56.079 56.400 -0.054 0.000 0.887 608 E CB 1.152 30.831 29.700 -0.034 0.000 0.990 608 E HN 0.149 nan 8.360 nan 0.000 0.426 609 V N 2.466 122.336 119.914 -0.074 0.000 2.581 609 V HA 0.467 4.578 4.120 -0.015 0.000 0.303 609 V C -0.027 176.027 176.094 -0.068 0.000 1.041 609 V CA -0.571 61.675 62.300 -0.090 0.000 0.907 609 V CB 2.042 33.810 31.823 -0.092 0.000 0.994 609 V HN 0.744 nan 8.190 nan 0.000 0.442 610 T N 1.390 115.901 114.554 -0.073 0.000 2.876 610 T HA 0.505 4.847 4.350 -0.015 0.000 0.289 610 T C 0.223 174.896 174.700 -0.044 0.000 1.014 610 T CA 0.178 62.251 62.100 -0.046 0.000 0.986 610 T CB 1.520 70.368 68.868 -0.032 0.000 1.021 610 T HN 0.921 nan 8.240 nan 0.000 0.458 611 T N -0.117 114.422 114.554 -0.025 0.000 3.331 611 T HA 0.188 4.530 4.350 -0.015 0.000 0.282 611 T C 1.177 175.885 174.700 0.012 0.000 1.010 611 T CA 0.178 62.269 62.100 -0.015 0.000 0.928 611 T CB -0.488 68.368 68.868 -0.021 0.000 1.154 611 T HN 0.655 nan 8.240 nan 0.000 0.516 612 T N -2.093 112.474 114.554 0.022 0.000 3.086 612 T HA 0.160 4.501 4.350 -0.015 0.000 0.250 612 T C 0.536 175.254 174.700 0.030 0.000 1.074 612 T CA -0.382 61.729 62.100 0.019 0.000 0.988 612 T CB -0.401 68.467 68.868 0.001 0.000 0.988 612 T HN 0.543 nan 8.240 nan 0.000 0.530 613 H N 2.493 121.551 119.070 -0.021 0.000 2.683 613 H HA 0.207 4.754 4.556 -0.015 0.000 0.339 613 H C -1.849 173.488 175.328 0.016 0.000 1.081 613 H CA -1.765 54.277 56.048 -0.010 0.000 1.432 613 H CB 1.836 31.581 29.762 -0.029 0.000 1.462 613 H HN -0.051 nan 8.280 nan 0.000 0.557 614 P HA -0.201 nan 4.420 nan 0.000 0.215 614 P C 1.574 179.013 177.300 0.231 0.000 1.163 614 P CA 1.124 64.237 63.100 0.021 0.000 0.894 614 P CB 0.244 31.887 31.700 -0.095 0.000 0.791 615 I N -1.104 119.736 120.570 0.450 0.000 2.335 615 I HA -0.220 3.941 4.170 -0.015 0.000 0.251 615 I C 2.097 178.360 176.117 0.244 0.000 1.129 615 I CA 1.845 63.332 61.300 0.311 0.000 1.402 615 I CB -1.526 36.631 38.000 0.262 0.000 1.069 615 I HN -0.020 nan 8.210 nan 0.000 0.424 616 T N -0.385 114.287 114.554 0.196 0.000 2.821 616 T HA -0.154 4.187 4.350 -0.015 0.000 0.267 616 T C 1.972 176.735 174.700 0.106 0.000 1.046 616 T CA 1.130 63.283 62.100 0.089 0.000 1.139 616 T CB -0.062 68.830 68.868 0.041 0.000 0.871 616 T HN 0.076 nan 8.240 nan 0.000 0.454 617 K N 0.478 120.953 120.400 0.125 0.000 2.097 617 K HA 0.031 4.342 4.320 -0.015 0.000 0.205 617 K C 1.809 178.471 176.600 0.104 0.000 1.050 617 K CA 0.793 57.135 56.287 0.092 0.000 0.938 617 K CB -0.600 31.946 32.500 0.077 0.000 0.718 617 K HN 0.445 nan 8.250 nan 0.000 0.442 618 Y N 0.865 121.192 120.300 0.045 0.000 2.114 618 Y HA -0.166 4.375 4.550 -0.015 0.000 0.284 618 Y C 1.663 177.586 175.900 0.037 0.000 1.143 618 Y CA 1.664 59.785 58.100 0.035 0.000 1.135 618 Y CB -0.161 38.321 38.460 0.036 0.000 0.980 618 Y HN -0.054 nan 8.280 nan 0.000 0.499 619 I N -0.289 120.355 120.570 0.123 0.000 2.286 619 I HA -0.363 3.798 4.170 -0.015 0.000 0.248 619 I C 2.415 178.561 176.117 0.048 0.000 1.115 619 I CA 1.648 62.996 61.300 0.080 0.000 1.392 619 I CB -0.426 37.715 38.000 0.234 0.000 1.065 619 I HN 0.332 nan 8.210 nan 0.000 0.418 620 M N 0.378 120.005 119.600 0.045 0.000 2.159 620 M HA -0.193 4.278 4.480 -0.015 0.000 0.263 620 M C 2.534 178.818 176.300 -0.026 0.000 1.063 620 M CA 2.010 57.326 55.300 0.028 0.000 1.110 620 M CB -0.450 32.163 32.600 0.022 0.000 1.374 620 M HN 0.320 nan 8.290 nan 0.000 0.411 621 A N -0.598 122.174 122.820 -0.080 0.000 1.930 621 A HA -0.161 4.150 4.320 -0.015 0.000 0.217 621 A C 2.231 179.723 177.584 -0.154 0.000 1.175 621 A CA 1.487 53.453 52.037 -0.119 0.000 0.627 621 A CB -1.203 17.710 19.000 -0.145 0.000 0.815 621 A HN 0.612 nan 8.150 nan 0.000 0.443 622 C N -0.774 118.393 119.300 -0.221 0.000 2.422 622 C HA -0.085 4.366 4.460 -0.015 0.000 0.279 622 C C 2.731 177.744 174.990 0.038 0.000 1.305 622 C CA 1.311 60.232 59.018 -0.162 0.000 1.757 622 C CB -1.309 26.270 27.740 -0.268 0.000 1.962 622 C HN 0.633 nan 8.230 nan 0.000 0.499 623 M N 0.238 119.864 119.600 0.043 0.000 2.562 623 M HA -0.003 4.468 4.480 -0.015 0.000 0.257 623 M C 1.070 177.263 176.300 -0.178 0.000 1.099 623 M CA 0.532 55.763 55.300 -0.114 0.000 1.099 623 M CB -0.237 32.308 32.600 -0.091 0.000 1.427 623 M HN 0.231 nan 8.290 nan 0.000 0.489 624 S N 0.000 115.633 115.700 -0.111 0.000 2.498 624 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 624 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 624 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517