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 3kqu_1_D DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.579 174.600 -0.035 0.000 1.055 189 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 189 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 190 P HA 0.314 nan 4.420 nan 0.000 0.264 190 P C -2.694 174.623 177.300 0.029 0.000 1.193 190 P CA -0.305 62.772 63.100 -0.039 0.000 0.763 190 P CB -0.173 31.401 31.700 -0.209 0.000 0.810 191 P HA 0.145 nan 4.420 nan 0.000 0.268 191 P C -0.527 176.819 177.300 0.076 0.000 1.204 191 P CA 0.031 63.150 63.100 0.032 0.000 0.768 191 P CB 0.489 32.172 31.700 -0.027 0.000 0.842 192 A N 3.384 126.219 122.820 0.025 0.000 2.425 192 A HA 0.238 4.558 4.320 0.001 0.000 0.249 192 A C 0.065 177.620 177.584 -0.049 0.000 1.084 192 A CA -0.450 51.607 52.037 0.032 0.000 0.781 192 A CB 0.067 19.079 19.000 0.021 0.000 1.019 192 A HN 0.413 nan 8.150 nan 0.000 0.490 193 V N 5.783 125.642 119.914 -0.092 0.000 2.421 193 V HA 0.152 4.272 4.120 0.001 0.000 0.271 193 V C -1.305 174.732 176.094 -0.094 0.000 1.031 193 V CA -0.704 61.460 62.300 -0.227 0.000 1.032 193 V CB -0.178 31.349 31.823 -0.492 0.000 1.009 193 V HN 0.896 nan 8.190 nan 0.000 0.477 194 P HA 0.193 nan 4.420 nan 0.000 0.274 194 P C 0.004 177.294 177.300 -0.017 0.000 1.256 194 P CA -0.446 62.621 63.100 -0.055 0.000 0.795 194 P CB 1.308 32.956 31.700 -0.087 0.000 1.038 195 Q N -0.729 119.074 119.800 0.005 0.000 2.389 195 Q HA 0.073 4.414 4.340 0.001 0.000 0.204 195 Q C 0.474 176.493 176.000 0.032 0.000 0.944 195 Q CA 0.897 56.716 55.803 0.027 0.000 0.908 195 Q CB -0.292 28.462 28.738 0.027 0.000 1.002 195 Q HN 0.680 nan 8.270 nan 0.000 0.493 196 T N -3.340 111.229 114.554 0.024 0.000 2.906 196 T HA 0.422 4.772 4.350 0.001 0.000 0.295 196 T C -0.386 174.352 174.700 0.063 0.000 1.061 196 T CA -0.975 61.160 62.100 0.057 0.000 1.000 196 T CB 0.914 69.813 68.868 0.053 0.000 1.103 196 T HN 0.038 nan 8.240 nan 0.000 0.486 197 F N 1.870 121.803 119.950 -0.027 0.000 2.637 197 F HA 0.263 4.790 4.527 0.001 0.000 0.372 197 F C 0.474 176.247 175.800 -0.045 0.000 1.107 197 F CA 0.801 58.778 58.000 -0.039 0.000 1.325 197 F CB 0.256 39.239 39.000 -0.029 0.000 1.016 197 F HN 0.884 nan 8.300 nan 0.000 0.593 198 Q N 4.451 123.562 119.800 -1.149 0.000 2.468 198 Q HA 0.470 4.810 4.340 0.001 0.000 0.263 198 Q C -2.325 173.140 176.000 -0.892 0.000 0.979 198 Q CA -0.864 54.436 55.803 -0.838 0.000 0.932 198 Q CB 1.762 30.270 28.738 -0.384 0.000 1.462 198 Q HN 0.521 nan 8.270 nan 0.000 0.403 199 V N 2.458 121.995 119.914 -0.629 0.000 2.370 199 V HA 0.868 4.988 4.120 0.001 0.000 0.283 199 V C -0.172 175.725 176.094 -0.329 0.000 1.023 199 V CA 0.019 62.057 62.300 -0.436 0.000 0.857 199 V CB 0.816 32.469 31.823 -0.283 0.000 0.985 199 V HN 0.810 nan 8.190 nan 0.000 0.443 200 A N 4.536 127.159 122.820 -0.330 0.000 2.387 200 A HA 0.856 5.176 4.320 0.001 0.000 0.303 200 A C -0.721 176.631 177.584 -0.388 0.000 1.145 200 A CA -0.662 51.218 52.037 -0.263 0.000 0.801 200 A CB 1.364 20.260 19.000 -0.173 0.000 1.342 200 A HN 0.835 nan 8.150 nan 0.000 0.440 201 H N -0.530 118.444 119.070 -0.160 0.000 2.573 201 H HA 0.619 5.175 4.556 0.001 0.000 0.351 201 H C -1.598 173.565 175.328 -0.276 0.000 1.163 201 H CA -0.475 55.443 56.048 -0.218 0.000 1.205 201 H CB 1.967 31.527 29.762 -0.337 0.000 1.605 201 H HN 0.447 nan 8.280 nan 0.000 0.525 202 L N 2.713 123.865 121.223 -0.120 0.000 2.441 202 L HA 0.283 4.623 4.340 0.001 0.000 0.270 202 L C -1.355 175.552 176.870 0.062 0.000 0.973 202 L CA -0.248 54.549 54.840 -0.073 0.000 0.842 202 L CB 0.958 43.020 42.059 0.006 0.000 1.239 202 L HN 0.647 nan 8.230 nan 0.000 0.406 203 H N 4.463 123.563 119.070 0.049 0.000 2.589 203 H HA 0.906 5.462 4.556 0.001 0.000 0.335 203 H C -0.731 174.607 175.328 0.017 0.000 1.019 203 H CA -0.740 55.329 56.048 0.035 0.000 1.213 203 H CB 1.810 31.585 29.762 0.022 0.000 1.472 203 H HN 0.852 nan 8.280 nan 0.000 0.508 204 A N 4.276 127.179 122.820 0.139 0.000 2.574 204 A HA 0.446 4.767 4.320 0.001 0.000 0.297 204 A C -2.849 174.768 177.584 0.054 0.000 1.062 204 A CA -1.703 50.377 52.037 0.071 0.000 0.686 204 A CB 1.406 20.436 19.000 0.050 0.000 1.285 204 A HN 0.410 nan 8.150 nan 0.000 0.403 205 P HA 0.100 nan 4.420 nan 0.000 0.270 205 P C 0.392 177.754 177.300 0.104 0.000 1.216 205 P CA 0.530 63.660 63.100 0.050 0.000 0.788 205 P CB -0.011 31.672 31.700 -0.028 0.000 0.883 206 T N -2.769 111.876 114.554 0.152 0.000 2.928 206 T HA 0.364 4.715 4.350 0.001 0.000 0.305 206 T C 1.311 176.108 174.700 0.162 0.000 1.035 206 T CA 0.337 62.503 62.100 0.110 0.000 1.145 206 T CB -0.330 68.547 68.868 0.014 0.000 0.963 206 T HN 0.888 nan 8.240 nan 0.000 0.545 207 G N 2.217 111.070 108.800 0.088 0.000 2.176 207 G HA2 -0.364 3.597 3.960 0.001 0.000 0.253 207 G HA3 -0.364 3.597 3.960 0.001 0.000 0.253 207 G C 1.137 176.079 174.900 0.071 0.000 0.979 207 G CA 0.884 46.025 45.100 0.068 0.000 0.641 207 G HN 1.630 nan 8.290 nan 0.000 0.530 208 S N -0.451 115.294 115.700 0.074 0.000 2.423 208 S HA 0.368 4.839 4.470 0.001 0.000 0.231 208 S C 2.112 176.738 174.600 0.043 0.000 1.014 208 S CA 1.720 59.950 58.200 0.050 0.000 0.965 208 S CB 0.040 63.261 63.200 0.035 0.000 0.785 208 S HN 2.408 nan 8.310 nan 0.000 0.495 209 G N 0.834 109.659 108.800 0.043 0.000 2.147 209 G HA2 -0.145 3.815 3.960 0.001 0.000 0.128 209 G HA3 -0.145 3.815 3.960 0.001 0.000 0.128 209 G C 0.516 175.424 174.900 0.014 0.000 1.026 209 G CA 0.078 45.201 45.100 0.039 0.000 0.693 209 G HN 0.456 nan 8.290 nan 0.000 0.499 210 K N 0.386 120.799 120.400 0.021 0.000 2.147 210 K HA 0.015 4.335 4.320 0.001 0.000 0.205 210 K C 2.147 178.736 176.600 -0.018 0.000 1.049 210 K CA 1.573 57.867 56.287 0.012 0.000 0.936 210 K CB -0.068 32.460 32.500 0.046 0.000 0.722 210 K HN 0.289 nan 8.250 nan 0.000 0.446 211 S N -0.192 115.484 115.700 -0.039 0.000 2.548 211 S HA -0.006 4.465 4.470 0.001 0.000 0.215 211 S C 1.545 175.997 174.600 -0.247 0.000 0.976 211 S CA 0.901 59.002 58.200 -0.165 0.000 0.908 211 S CB 0.373 63.449 63.200 -0.206 0.000 0.781 211 S HN 0.512 nan 8.310 nan 0.000 0.519 212 T N -0.037 114.445 114.554 -0.120 0.000 3.330 212 T HA 0.264 4.614 4.350 0.001 0.000 0.240 212 T C 1.510 176.108 174.700 -0.170 0.000 0.988 212 T CA -0.199 61.831 62.100 -0.116 0.000 1.253 212 T CB -0.251 68.643 68.868 0.043 0.000 1.163 212 T HN 0.014 nan 8.240 nan 0.000 0.382 213 K N 1.174 121.537 120.400 -0.062 0.000 2.009 213 K HA -0.022 4.298 4.320 0.001 0.000 0.210 213 K C 2.355 178.904 176.600 -0.084 0.000 1.049 213 K CA 1.607 57.885 56.287 -0.017 0.000 0.929 213 K CB -0.871 31.666 32.500 0.061 0.000 0.714 213 K HN 0.156 nan 8.250 nan 0.000 0.440 214 V N 2.210 122.062 119.914 -0.103 0.000 2.231 214 V HA -0.244 3.877 4.120 0.001 0.000 0.250 214 V C -0.803 175.179 176.094 -0.187 0.000 1.058 214 V CA 2.227 64.412 62.300 -0.193 0.000 1.022 214 V CB -1.427 30.321 31.823 -0.125 0.000 0.640 214 V HN 0.324 nan 8.190 nan 0.000 0.445 215 P HA -0.162 nan 4.420 nan 0.000 0.219 215 P C 1.511 178.811 177.300 -0.001 0.000 1.146 215 P CA 2.206 65.317 63.100 0.019 0.000 0.808 215 P CB -0.029 31.610 31.700 -0.103 0.000 0.779 216 A N 1.027 123.809 122.820 -0.064 0.000 1.855 216 A HA -0.002 4.318 4.320 0.001 0.000 0.215 216 A C 2.577 180.162 177.584 0.002 0.000 1.191 216 A CA 2.079 54.097 52.037 -0.030 0.000 0.613 216 A CB -1.614 17.352 19.000 -0.056 0.000 0.829 216 A HN 0.211 nan 8.150 nan 0.000 0.442 217 A N -1.382 121.400 122.820 -0.064 0.000 1.948 217 A HA -0.158 4.163 4.320 0.001 0.000 0.220 217 A C 2.073 179.642 177.584 -0.025 0.000 1.177 217 A CA 1.861 53.844 52.037 -0.089 0.000 0.636 217 A CB -0.822 18.053 19.000 -0.209 0.000 0.815 217 A HN 0.593 nan 8.150 nan 0.000 0.449 218 Y N -0.399 119.922 120.300 0.035 0.000 2.263 218 Y HA 0.018 4.568 4.550 0.001 0.000 0.292 218 Y C 2.900 178.899 175.900 0.165 0.000 1.130 218 Y CA 0.344 58.498 58.100 0.090 0.000 1.179 218 Y CB -0.852 37.602 38.460 -0.010 0.000 0.998 218 Y HN 0.323 nan 8.280 nan 0.000 0.532 219 A N 0.046 123.010 122.820 0.239 0.000 1.933 219 A HA -0.105 4.216 4.320 0.001 0.000 0.218 219 A C 2.458 180.110 177.584 0.113 0.000 1.175 219 A CA 1.691 53.822 52.037 0.157 0.000 0.628 219 A CB -1.182 17.871 19.000 0.087 0.000 0.814 219 A HN 0.368 nan 8.150 nan 0.000 0.444 220 A N -0.479 122.399 122.820 0.096 0.000 2.024 220 A HA -0.194 4.126 4.320 0.001 0.000 0.220 220 A C 1.879 179.493 177.584 0.050 0.000 1.164 220 A CA 1.511 53.584 52.037 0.059 0.000 0.643 220 A CB -0.485 18.542 19.000 0.045 0.000 0.806 220 A HN 0.698 nan 8.150 nan 0.000 0.451 221 Q N -1.263 118.600 119.800 0.104 0.000 2.322 221 Q HA 0.315 4.655 4.340 0.001 0.000 0.203 221 Q C 0.866 176.755 176.000 -0.186 0.000 0.923 221 Q CA 0.238 56.066 55.803 0.041 0.000 0.949 221 Q CB 0.047 28.933 28.738 0.246 0.000 1.039 221 Q HN 0.827 nan 8.270 nan 0.000 0.496 222 G N 0.569 109.303 108.800 -0.111 0.000 2.160 222 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 222 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 222 G C -0.589 174.167 174.900 -0.241 0.000 1.022 222 G CA -0.225 44.767 45.100 -0.181 0.000 0.741 222 G HN 0.288 nan 8.290 nan 0.000 0.508 223 Y N -0.106 120.214 120.300 0.032 0.000 2.457 223 Y HA 0.597 5.147 4.550 0.001 0.000 0.333 223 Y C 0.903 176.816 175.900 0.022 0.000 1.119 223 Y CA -0.928 57.183 58.100 0.018 0.000 1.143 223 Y CB 1.229 39.695 38.460 0.010 0.000 1.230 223 Y HN -0.044 nan 8.280 nan 0.000 0.469 224 K N 2.418 122.944 120.400 0.209 0.000 2.234 224 K HA 0.527 4.847 4.320 0.001 0.000 0.277 224 K C -1.331 175.397 176.600 0.213 0.000 1.038 224 K CA -0.458 55.925 56.287 0.159 0.000 0.888 224 K CB 1.168 33.714 32.500 0.076 0.000 1.091 224 K HN 0.358 nan 8.250 nan 0.000 0.467 225 V N 4.456 124.469 119.914 0.165 0.000 2.495 225 V HA 0.343 4.463 4.120 0.001 0.000 0.298 225 V C -0.703 175.289 176.094 -0.170 0.000 1.031 225 V CA -1.117 61.184 62.300 0.001 0.000 0.871 225 V CB 1.617 33.401 31.823 -0.066 0.000 0.988 225 V HN 0.536 nan 8.190 nan 0.000 0.432 226 L N 6.071 127.003 121.223 -0.486 0.000 2.313 226 L HA 0.740 5.080 4.340 0.001 0.000 0.283 226 L C -0.594 175.944 176.870 -0.554 0.000 1.013 226 L CA -0.073 54.291 54.840 -0.794 0.000 0.816 226 L CB 1.773 43.002 42.059 -1.383 0.000 1.236 226 L HN 0.452 nan 8.230 nan 0.000 0.419 227 V N 6.765 126.365 119.914 -0.524 0.000 2.350 227 V HA 0.408 4.529 4.120 0.001 0.000 0.285 227 V C -0.036 175.855 176.094 -0.339 0.000 1.014 227 V CA -0.534 61.520 62.300 -0.409 0.000 0.831 227 V CB 1.279 32.835 31.823 -0.445 0.000 1.000 227 V HN 0.605 nan 8.190 nan 0.000 0.433 228 L N 5.179 126.128 121.223 -0.457 0.000 2.264 228 L HA 0.560 4.900 4.340 0.001 0.000 0.289 228 L C 0.139 176.582 176.870 -0.711 0.000 1.044 228 L CA -0.024 54.379 54.840 -0.729 0.000 0.807 228 L CB 0.981 42.346 42.059 -1.156 0.000 1.192 228 L HN 0.588 nan 8.230 nan 0.000 0.425 229 N N 4.632 123.050 118.700 -0.470 0.000 2.238 229 N HA 0.379 5.119 4.740 0.001 0.000 0.302 229 N C -2.154 173.361 175.510 0.009 0.000 1.072 229 N CA -1.557 51.430 53.050 -0.105 0.000 0.792 229 N CB 3.288 41.889 38.487 0.189 0.000 1.425 229 N HN 0.222 nan 8.380 nan 0.000 0.478 230 P HA -0.037 nan 4.420 nan 0.000 0.225 230 P C 0.436 177.815 177.300 0.132 0.000 1.156 230 P CA 0.521 63.785 63.100 0.272 0.000 0.787 230 P CB 0.424 32.242 31.700 0.198 0.000 0.802 231 S N -0.405 115.362 115.700 0.112 0.000 2.513 231 S HA 0.230 4.701 4.470 0.001 0.000 0.276 231 S C 1.249 175.875 174.600 0.044 0.000 1.254 231 S CA -0.680 57.567 58.200 0.077 0.000 1.053 231 S CB 0.742 63.993 63.200 0.085 0.000 0.958 231 S HN -0.233 nan 8.310 nan 0.000 0.491 232 V N 5.587 125.522 119.914 0.035 0.000 2.488 232 V HA -0.028 4.093 4.120 0.001 0.000 0.246 232 V C 2.659 178.744 176.094 -0.015 0.000 1.046 232 V CA 1.956 64.268 62.300 0.020 0.000 1.053 232 V CB -1.241 30.600 31.823 0.031 0.000 0.679 232 V HN 0.961 nan 8.190 nan 0.000 0.458 233 A N 0.238 123.038 122.820 -0.033 0.000 1.902 233 A HA -0.121 4.200 4.320 0.001 0.000 0.217 233 A C 2.409 179.972 177.584 -0.035 0.000 1.181 233 A CA 2.145 54.118 52.037 -0.106 0.000 0.623 233 A CB -0.720 18.054 19.000 -0.377 0.000 0.818 233 A HN 0.543 nan 8.150 nan 0.000 0.443 234 A N -1.056 121.727 122.820 -0.063 0.000 1.873 234 A HA -0.048 4.272 4.320 0.001 0.000 0.215 234 A C 2.312 179.413 177.584 -0.805 0.000 1.186 234 A CA 2.236 54.057 52.037 -0.360 0.000 0.616 234 A CB -1.357 17.501 19.000 -0.236 0.000 0.823 234 A HN 0.419 nan 8.150 nan 0.000 0.442 235 T N 0.910 115.264 114.554 -0.333 0.000 2.635 235 T HA -0.182 4.169 4.350 0.001 0.000 0.267 235 T C 1.812 176.430 174.700 -0.136 0.000 1.040 235 T CA 1.736 63.781 62.100 -0.093 0.000 1.156 235 T CB -0.538 68.379 68.868 0.082 0.000 0.863 235 T HN 0.366 nan 8.240 nan 0.000 0.430 236 L N 0.625 121.785 121.223 -0.105 0.000 2.079 236 L HA -0.042 4.299 4.340 0.001 0.000 0.210 236 L C 3.009 179.811 176.870 -0.114 0.000 1.081 236 L CA 1.299 56.103 54.840 -0.060 0.000 0.752 236 L CB -1.010 41.030 42.059 -0.032 0.000 0.896 236 L HN 0.384 nan 8.230 nan 0.000 0.433 237 G N -0.298 108.356 108.800 -0.243 0.000 2.432 237 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 237 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 237 G C 1.275 176.029 174.900 -0.244 0.000 1.135 237 G CA 0.333 45.269 45.100 -0.273 0.000 0.767 237 G HN 0.202 nan 8.290 nan 0.000 0.550 238 F N 1.765 121.584 119.950 -0.217 0.000 2.234 238 F HA 0.102 4.629 4.527 0.001 0.000 0.299 238 F C 2.760 178.451 175.800 -0.182 0.000 1.087 238 F CA 0.157 57.939 58.000 -0.363 0.000 1.340 238 F CB -0.956 37.383 39.000 -1.101 0.000 1.031 238 F HN 0.161 nan 8.300 nan 0.000 0.500 239 G N 0.017 108.851 108.800 0.056 0.000 2.514 239 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 239 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 239 G C 1.966 176.917 174.900 0.085 0.000 1.198 239 G CA 1.285 46.441 45.100 0.093 0.000 0.780 239 G HN 0.451 nan 8.290 nan 0.000 0.565 240 A N -0.194 122.663 122.820 0.062 0.000 1.858 240 A HA -0.045 4.276 4.320 0.001 0.000 0.216 240 A C 2.258 179.896 177.584 0.090 0.000 1.190 240 A CA 1.835 53.907 52.037 0.058 0.000 0.617 240 A CB -0.832 18.189 19.000 0.035 0.000 0.827 240 A HN 0.529 nan 8.150 nan 0.000 0.443 241 Y N -0.161 120.140 120.300 0.002 0.000 2.114 241 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 241 Y C 2.391 178.351 175.900 0.100 0.000 1.143 241 Y CA 2.246 60.366 58.100 0.032 0.000 1.135 241 Y CB -0.184 38.291 38.460 0.024 0.000 0.980 241 Y HN 0.206 nan 8.280 nan 0.000 0.499 242 M N -0.367 119.296 119.600 0.104 0.000 2.267 242 M HA -0.216 4.265 4.480 0.001 0.000 0.263 242 M C 2.460 178.770 176.300 0.017 0.000 1.063 242 M CA 1.652 56.981 55.300 0.049 0.000 1.090 242 M CB -1.492 31.196 32.600 0.146 0.000 1.392 242 M HN 0.377 nan 8.290 nan 0.000 0.422 243 S N 1.347 117.055 115.700 0.014 0.000 2.344 243 S HA -0.148 4.322 4.470 0.001 0.000 0.217 243 S C 1.676 176.250 174.600 -0.044 0.000 1.033 243 S CA 1.617 59.821 58.200 0.005 0.000 1.017 243 S CB -0.092 63.119 63.200 0.020 0.000 0.941 243 S HN 0.626 nan 8.310 nan 0.000 0.430 244 K N 0.051 120.402 120.400 -0.082 0.000 2.458 244 K HA 0.408 4.729 4.320 0.001 0.000 0.194 244 K C 0.946 177.430 176.600 -0.193 0.000 1.024 244 K CA 0.664 56.888 56.287 -0.105 0.000 1.108 244 K CB 0.218 32.676 32.500 -0.070 0.000 0.846 244 K HN 0.318 nan 8.250 nan 0.000 0.518 245 A N 0.349 122.985 122.820 -0.308 0.000 2.474 245 A HA 0.168 4.488 4.320 0.001 0.000 0.221 245 A C 0.663 177.940 177.584 -0.512 0.000 1.298 245 A CA -0.390 51.371 52.037 -0.461 0.000 1.008 245 A CB 0.141 18.602 19.000 -0.898 0.000 1.217 245 A HN 0.408 nan 8.150 nan 0.000 0.553 246 H N -0.834 118.101 119.070 -0.224 0.000 3.182 246 H HA 0.207 4.764 4.556 0.001 0.000 0.254 246 H C 1.160 176.448 175.328 -0.067 0.000 1.197 246 H CA 0.186 56.164 56.048 -0.116 0.000 1.061 246 H CB 0.598 30.310 29.762 -0.083 0.000 1.722 246 H HN 0.571 nan 8.280 nan 0.000 0.662 247 G N 2.395 111.196 108.800 0.002 0.000 2.412 247 G HA2 -0.275 3.685 3.960 0.001 0.000 0.297 247 G HA3 -0.275 3.685 3.960 0.001 0.000 0.297 247 G C 0.137 175.058 174.900 0.035 0.000 0.965 247 G CA 1.029 46.132 45.100 0.005 0.000 1.134 247 G HN 0.540 nan 8.290 nan 0.000 0.511 248 I N -0.611 119.992 120.570 0.055 0.000 2.622 248 I HA 0.263 4.434 4.170 0.001 0.000 0.283 248 I C -1.288 174.874 176.117 0.076 0.000 1.202 248 I CA -0.968 60.370 61.300 0.062 0.000 1.075 248 I CB 1.109 39.154 38.000 0.074 0.000 1.274 248 I HN -0.021 nan 8.210 nan 0.000 0.450 249 D N 10.301 130.740 120.400 0.064 0.000 2.344 249 D HA 0.250 4.891 4.640 0.001 0.000 0.253 249 D C -2.205 174.154 176.300 0.097 0.000 1.255 249 D CA -0.562 53.484 54.000 0.078 0.000 0.894 249 D CB 0.860 41.695 40.800 0.057 0.000 1.067 249 D HN 0.333 nan 8.370 nan 0.000 0.492 250 P HA 0.109 nan 4.420 nan 0.000 0.278 250 P C -0.472 176.921 177.300 0.155 0.000 1.266 250 P CA -0.723 62.474 63.100 0.162 0.000 0.807 250 P CB 0.988 32.864 31.700 0.293 0.000 1.094 251 N N 0.786 119.565 118.700 0.132 0.000 2.520 251 N HA 0.224 4.965 4.740 0.001 0.000 0.273 251 N C -0.203 175.406 175.510 0.165 0.000 1.155 251 N CA 0.070 53.195 53.050 0.124 0.000 0.967 251 N CB 0.353 38.907 38.487 0.112 0.000 1.092 251 N HN 0.314 nan 8.380 nan 0.000 0.457 252 I N 2.073 122.732 120.570 0.147 0.000 2.465 252 I HA 0.356 4.526 4.170 0.001 0.000 0.291 252 I C 0.185 176.375 176.117 0.122 0.000 1.014 252 I CA -0.466 60.930 61.300 0.161 0.000 1.093 252 I CB 1.538 39.622 38.000 0.139 0.000 1.267 252 I HN 0.269 nan 8.210 nan 0.000 0.431 253 R N 3.975 124.549 120.500 0.122 0.000 2.473 253 R HA 0.665 5.006 4.340 0.001 0.000 0.303 253 R C -0.595 175.758 176.300 0.089 0.000 1.002 253 R CA -0.529 55.631 56.100 0.100 0.000 0.884 253 R CB 2.476 32.839 30.300 0.105 0.000 1.173 253 R HN 0.830 nan 8.270 nan 0.000 0.464 254 T N -2.460 112.139 114.554 0.074 0.000 2.787 254 T HA 0.346 4.697 4.350 0.001 0.000 0.297 254 T C 0.988 175.721 174.700 0.055 0.000 1.221 254 T CA -0.444 61.693 62.100 0.061 0.000 1.006 254 T CB 1.620 70.519 68.868 0.051 0.000 1.328 254 T HN 0.408 nan 8.240 nan 0.000 0.509 255 G N -0.052 108.774 108.800 0.044 0.000 2.408 255 G HA2 -0.045 3.916 3.960 0.001 0.000 0.217 255 G HA3 -0.045 3.916 3.960 0.001 0.000 0.217 255 G C 1.245 176.169 174.900 0.040 0.000 1.150 255 G CA 1.068 46.193 45.100 0.041 0.000 0.776 255 G HN 0.657 nan 8.290 nan 0.000 0.542 256 V N -0.416 119.518 119.914 0.034 0.000 2.346 256 V HA 0.170 4.290 4.120 0.001 0.000 0.244 256 V C 1.405 177.521 176.094 0.036 0.000 1.037 256 V CA 1.128 63.447 62.300 0.032 0.000 1.029 256 V CB -0.244 31.595 31.823 0.027 0.000 0.663 256 V HN 0.221 nan 8.190 nan 0.000 0.454 257 R N -1.038 119.486 120.500 0.040 0.000 2.808 257 R HA 0.562 4.902 4.340 0.001 0.000 0.272 257 R C -1.492 174.839 176.300 0.053 0.000 0.995 257 R CA -0.275 55.851 56.100 0.043 0.000 0.917 257 R CB 2.454 32.778 30.300 0.039 0.000 1.217 257 R HN 0.242 nan 8.270 nan 0.000 0.471 258 T N 3.167 117.753 114.554 0.053 0.000 2.991 258 T HA 0.514 4.864 4.350 0.001 0.000 0.303 258 T C -0.753 173.982 174.700 0.059 0.000 1.015 258 T CA -0.459 61.678 62.100 0.061 0.000 1.007 258 T CB 0.966 69.868 68.868 0.057 0.000 1.034 258 T HN 0.367 nan 8.240 nan 0.000 0.446 259 I N 2.899 123.510 120.570 0.069 0.000 2.476 259 I HA 0.296 4.466 4.170 0.001 0.000 0.281 259 I C -0.188 175.970 176.117 0.068 0.000 1.040 259 I CA -0.723 60.615 61.300 0.064 0.000 1.094 259 I CB 1.944 39.985 38.000 0.068 0.000 1.219 259 I HN 0.474 nan 8.210 nan 0.000 0.450 260 T N 3.016 117.603 114.554 0.056 0.000 2.832 260 T HA 0.189 4.539 4.350 0.001 0.000 0.313 260 T C 1.157 175.883 174.700 0.044 0.000 1.035 260 T CA -0.448 61.683 62.100 0.053 0.000 0.950 260 T CB 0.882 69.776 68.868 0.044 0.000 0.984 260 T HN 0.778 nan 8.240 nan 0.000 0.486 261 T N -0.439 114.144 114.554 0.048 0.000 3.040 261 T HA 0.368 4.718 4.350 0.001 0.000 0.252 261 T C 1.812 176.530 174.700 0.031 0.000 1.064 261 T CA 0.559 62.684 62.100 0.040 0.000 1.110 261 T CB 0.026 68.923 68.868 0.048 0.000 0.921 261 T HN 0.867 nan 8.240 nan 0.000 0.480 262 G N 1.414 110.233 108.800 0.031 0.000 2.159 262 G HA2 0.061 4.021 3.960 0.001 0.000 0.227 262 G HA3 0.061 4.021 3.960 0.001 0.000 0.227 262 G C 0.321 175.232 174.900 0.018 0.000 0.986 262 G CA -0.053 45.057 45.100 0.017 0.000 0.651 262 G HN 1.084 nan 8.290 nan 0.000 0.523 263 A N 0.727 123.567 122.820 0.033 0.000 2.386 263 A HA 0.668 4.988 4.320 0.001 0.000 0.246 263 A C 0.007 177.612 177.584 0.034 0.000 1.089 263 A CA -0.096 51.962 52.037 0.035 0.000 0.790 263 A CB 0.402 19.432 19.000 0.050 0.000 1.042 263 A HN 0.186 nan 8.150 nan 0.000 0.497 264 P HA 0.126 nan 4.420 nan 0.000 0.245 264 P C -0.243 177.091 177.300 0.057 0.000 1.212 264 P CA 0.882 64.008 63.100 0.043 0.000 0.774 264 P CB -0.016 31.709 31.700 0.041 0.000 0.999 265 I N -0.450 120.135 120.570 0.026 0.000 2.509 265 I HA 0.304 4.474 4.170 0.001 0.000 0.293 265 I C -0.307 175.765 176.117 -0.074 0.000 1.020 265 I CA -0.450 60.810 61.300 -0.066 0.000 1.088 265 I CB 2.442 40.355 38.000 -0.145 0.000 1.267 265 I HN -0.336 nan 8.210 nan 0.000 0.430 266 T N 4.629 119.083 114.554 -0.167 0.000 2.879 266 T HA 0.487 4.837 4.350 0.001 0.000 0.290 266 T C -1.054 173.452 174.700 -0.323 0.000 0.993 266 T CA -0.539 61.499 62.100 -0.104 0.000 0.975 266 T CB 0.880 69.807 68.868 0.097 0.000 0.981 266 T HN 0.182 nan 8.240 nan 0.000 0.439 267 Y N 1.559 121.858 120.300 -0.001 0.000 2.331 267 Y HA 0.618 5.168 4.550 0.001 0.000 0.338 267 Y C 0.690 176.594 175.900 0.007 0.000 0.992 267 Y CA -0.379 57.718 58.100 -0.005 0.000 1.121 267 Y CB 1.841 40.373 38.460 0.121 0.000 1.184 267 Y HN 0.620 nan 8.280 nan 0.000 0.469 268 S N 1.661 117.411 115.700 0.083 0.000 2.556 268 S HA 0.557 5.027 4.470 0.001 0.000 0.271 268 S C -0.609 173.967 174.600 -0.040 0.000 1.135 268 S CA -0.776 57.446 58.200 0.036 0.000 0.858 268 S CB 1.001 64.207 63.200 0.011 0.000 1.114 268 S HN 0.689 nan 8.310 nan 0.000 0.468 269 T N 1.762 116.318 114.554 0.004 0.000 2.882 269 T HA 0.400 4.750 4.350 0.001 0.000 0.287 269 T C 0.769 175.451 174.700 -0.030 0.000 1.014 269 T CA -0.202 61.887 62.100 -0.020 0.000 1.049 269 T CB 0.269 69.166 68.868 0.047 0.000 1.001 269 T HN 0.619 nan 8.240 nan 0.000 0.525 270 Y N 1.493 121.801 120.300 0.013 0.000 2.224 270 Y HA 0.062 4.613 4.550 0.001 0.000 0.289 270 Y C 2.793 178.701 175.900 0.013 0.000 1.146 270 Y CA 1.817 59.922 58.100 0.009 0.000 1.182 270 Y CB -1.029 37.402 38.460 -0.048 0.000 0.983 270 Y HN 0.906 nan 8.280 nan 0.000 0.524 271 G N -0.296 108.595 108.800 0.151 0.000 2.446 271 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 271 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 271 G C 1.696 176.650 174.900 0.090 0.000 1.168 271 G CA 1.334 46.491 45.100 0.095 0.000 0.771 271 G HN 0.224 nan 8.290 nan 0.000 0.551 272 K N 0.206 120.665 120.400 0.099 0.000 2.147 272 K HA -0.021 4.300 4.320 0.001 0.000 0.205 272 K C 2.004 178.663 176.600 0.097 0.000 1.049 272 K CA 0.809 57.154 56.287 0.097 0.000 0.936 272 K CB -0.667 31.887 32.500 0.090 0.000 0.722 272 K HN 0.264 nan 8.250 nan 0.000 0.446 273 F N 0.689 120.612 119.950 -0.045 0.000 2.102 273 F HA -0.090 4.437 4.527 0.001 0.000 0.298 273 F C 1.498 177.245 175.800 -0.088 0.000 1.105 273 F CA 1.480 59.444 58.000 -0.060 0.000 1.239 273 F CB -0.238 38.715 39.000 -0.079 0.000 0.991 273 F HN -0.020 nan 8.300 nan 0.000 0.474 274 L N 0.017 121.093 121.223 -0.245 0.000 2.056 274 L HA -0.139 4.201 4.340 0.001 0.000 0.207 274 L C 2.739 179.444 176.870 -0.274 0.000 1.078 274 L CA 1.158 55.700 54.840 -0.496 0.000 0.749 274 L CB -1.216 40.227 42.059 -1.026 0.000 0.901 274 L HN 0.214 nan 8.230 nan 0.000 0.433 275 A N -0.812 121.977 122.820 -0.053 0.000 2.125 275 A HA -0.174 4.147 4.320 0.001 0.000 0.219 275 A C 1.538 179.136 177.584 0.023 0.000 1.156 275 A CA 1.490 53.603 52.037 0.127 0.000 0.671 275 A CB -0.348 18.778 19.000 0.210 0.000 0.794 275 A HN 0.348 nan 8.150 nan 0.000 0.459 276 D N -1.523 118.834 120.400 -0.072 0.000 2.349 276 D HA 0.280 4.920 4.640 0.001 0.000 0.214 276 D C 1.332 177.553 176.300 -0.131 0.000 1.063 276 D CA 1.029 54.986 54.000 -0.072 0.000 0.847 276 D CB 0.357 41.127 40.800 -0.050 0.000 0.933 276 D HN 0.546 nan 8.370 nan 0.000 0.513 277 G N -0.033 108.652 108.800 -0.191 0.000 2.176 277 G HA2 -0.097 3.863 3.960 0.001 0.000 0.232 277 G HA3 -0.097 3.863 3.960 0.001 0.000 0.232 277 G C 0.885 175.593 174.900 -0.319 0.000 0.986 277 G CA 0.112 45.098 45.100 -0.189 0.000 0.643 277 G HN 0.810 nan 8.290 nan 0.000 0.522 278 G N -1.313 107.096 108.800 -0.653 0.000 2.488 278 G HA2 -0.000 3.960 3.960 0.001 0.000 0.237 278 G HA3 -0.000 3.960 3.960 0.001 0.000 0.237 278 G C 0.550 175.128 174.900 -0.537 0.000 1.209 278 G CA 0.266 44.768 45.100 -0.998 0.000 0.929 278 G HN 1.579 nan 8.290 nan 0.000 0.578 279 C N 1.120 120.382 119.300 -0.063 0.000 2.644 279 C HA 0.607 5.068 4.460 0.001 0.000 0.417 279 C C 1.189 176.231 174.990 0.087 0.000 1.304 279 C CA 0.434 59.556 59.018 0.174 0.000 2.035 279 C CB 0.309 28.164 27.740 0.193 0.000 2.673 279 C HN 0.770 nan 8.230 nan 0.000 0.602 280 S N 1.253 117.040 115.700 0.145 0.000 2.565 280 S HA 0.556 5.026 4.470 0.001 0.000 0.290 280 S C 0.456 175.089 174.600 0.055 0.000 1.150 280 S CA -0.382 57.864 58.200 0.077 0.000 1.058 280 S CB 1.400 64.645 63.200 0.077 0.000 1.032 280 S HN 1.055 nan 8.310 nan 0.000 0.510 281 G N 0.655 109.466 108.800 0.018 0.000 2.298 281 G HA2 0.407 4.368 3.960 0.001 0.000 0.263 281 G HA3 0.407 4.368 3.960 0.001 0.000 0.263 281 G C 1.056 175.952 174.900 -0.007 0.000 1.229 281 G CA 0.029 45.133 45.100 0.006 0.000 0.976 281 G HN 1.387 nan 8.290 nan 0.000 0.459 282 G N 1.219 110.021 108.800 0.002 0.000 2.321 282 G HA2 -0.006 3.954 3.960 0.001 0.000 0.287 282 G HA3 -0.006 3.954 3.960 0.001 0.000 0.287 282 G C 1.191 176.054 174.900 -0.062 0.000 1.018 282 G CA 0.798 45.890 45.100 -0.012 0.000 0.855 282 G HN 1.605 nan 8.290 nan 0.000 0.507 283 A N -1.476 121.297 122.820 -0.078 0.000 1.975 283 A HA 0.560 4.881 4.320 0.001 0.000 0.215 283 A C 0.722 177.947 177.584 -0.599 0.000 1.170 283 A CA 1.270 53.118 52.037 -0.315 0.000 0.656 283 A CB 0.234 19.088 19.000 -0.244 0.000 0.821 283 A HN 0.828 nan 8.150 nan 0.000 0.449 284 Y N -2.012 118.294 120.300 0.009 0.000 2.562 284 Y HA 0.385 4.936 4.550 0.001 0.000 0.345 284 Y C 0.133 176.032 175.900 -0.002 0.000 1.045 284 Y CA -1.132 56.966 58.100 -0.004 0.000 1.028 284 Y CB 1.420 39.862 38.460 -0.030 0.000 1.297 284 Y HN 0.019 nan 8.280 nan 0.000 0.463 285 D N 0.966 121.463 120.400 0.162 0.000 2.262 285 D HA 0.189 4.830 4.640 0.001 0.000 0.212 285 D C 0.002 176.281 176.300 -0.034 0.000 0.964 285 D CA 1.329 55.381 54.000 0.088 0.000 0.875 285 D CB 0.877 41.787 40.800 0.182 0.000 0.996 285 D HN 0.348 nan 8.370 nan 0.000 0.497 286 I N 1.101 121.621 120.570 -0.083 0.000 2.582 286 I HA 0.342 4.513 4.170 0.001 0.000 0.292 286 I C -0.650 175.344 176.117 -0.205 0.000 1.066 286 I CA -0.660 60.498 61.300 -0.236 0.000 1.053 286 I CB 2.931 40.633 38.000 -0.497 0.000 1.241 286 I HN -0.335 nan 8.210 nan 0.000 0.421 287 I N 6.441 126.882 120.570 -0.215 0.000 2.418 287 I HA 0.436 4.606 4.170 0.001 0.000 0.287 287 I C -0.598 175.372 176.117 -0.245 0.000 1.008 287 I CA -0.486 60.658 61.300 -0.261 0.000 1.104 287 I CB 2.009 39.883 38.000 -0.210 0.000 1.264 287 I HN 0.375 nan 8.210 nan 0.000 0.438 288 I N 5.702 126.113 120.570 -0.265 0.000 2.328 288 I HA 0.224 4.394 4.170 0.001 0.000 0.287 288 I C -0.275 175.734 176.117 -0.180 0.000 1.012 288 I CA -0.382 60.803 61.300 -0.193 0.000 1.195 288 I CB 1.245 39.151 38.000 -0.157 0.000 1.350 288 I HN 0.581 nan 8.210 nan 0.000 0.464 289 C N 5.251 124.490 119.300 -0.103 0.000 2.311 289 C HA 0.143 4.604 4.460 0.001 0.000 0.357 289 C C 0.702 175.737 174.990 0.074 0.000 1.086 289 C CA -0.493 58.532 59.018 0.012 0.000 1.486 289 C CB -1.472 26.307 27.740 0.065 0.000 1.974 289 C HN 0.580 nan 8.230 nan 0.000 0.508 290 D N 2.161 122.585 120.400 0.040 0.000 2.357 290 D HA 0.062 4.702 4.640 0.001 0.000 0.242 290 D C 0.752 177.157 176.300 0.174 0.000 1.153 290 D CA 0.555 54.608 54.000 0.087 0.000 0.918 290 D CB 0.671 41.498 40.800 0.045 0.000 1.181 290 D HN 0.573 nan 8.370 nan 0.000 0.435 291 E N 0.774 121.074 120.200 0.167 0.000 2.328 291 E HA -0.228 4.123 4.350 0.001 0.000 0.233 291 E C 1.028 177.556 176.600 -0.121 0.000 1.219 291 E CA 0.527 56.990 56.400 0.104 0.000 0.717 291 E CB -2.637 27.108 29.700 0.074 0.000 1.210 291 E HN 0.536 nan 8.360 nan 0.000 0.381 292 C N -0.579 118.751 119.300 0.051 0.000 2.493 292 C HA 0.050 4.511 4.460 0.001 0.000 0.318 292 C C 1.834 176.829 174.990 0.009 0.000 1.411 292 C CA 0.230 59.258 59.018 0.017 0.000 1.589 292 C CB -1.551 26.239 27.740 0.083 0.000 1.595 292 C HN 0.572 nan 8.230 nan 0.000 0.600 293 H N -1.546 117.555 119.070 0.052 0.000 2.654 293 H HA 0.189 4.746 4.556 0.001 0.000 0.264 293 H C 0.554 175.884 175.328 0.004 0.000 0.954 293 H CA 0.136 56.205 56.048 0.034 0.000 1.199 293 H CB -0.616 29.156 29.762 0.017 0.000 1.446 293 H HN 0.395 nan 8.280 nan 0.000 0.516 294 S N 2.441 117.811 115.700 -0.550 0.000 2.525 294 S HA 0.045 4.515 4.470 0.001 0.000 0.285 294 S C 0.966 175.409 174.600 -0.263 0.000 1.283 294 S CA 0.517 58.510 58.200 -0.344 0.000 1.072 294 S CB 0.641 63.636 63.200 -0.342 0.000 0.867 294 S HN 0.650 nan 8.310 nan 0.000 0.492 295 T N -0.800 113.613 114.554 -0.236 0.000 3.258 295 T HA 0.135 4.485 4.350 0.001 0.000 0.263 295 T C -0.004 174.459 174.700 -0.394 0.000 0.983 295 T CA -0.851 61.011 62.100 -0.396 0.000 0.907 295 T CB -0.478 68.181 68.868 -0.349 0.000 1.096 295 T HN 0.685 nan 8.240 nan 0.000 0.556 296 D N 1.037 121.250 120.400 -0.313 0.000 2.264 296 D HA 0.136 4.776 4.640 0.001 0.000 0.249 296 D C 1.333 177.437 176.300 -0.327 0.000 1.070 296 D CA -0.206 53.633 54.000 -0.270 0.000 0.912 296 D CB 1.877 42.563 40.800 -0.191 0.000 1.193 296 D HN 0.225 nan 8.370 nan 0.000 0.427 297 S N 2.039 117.562 115.700 -0.294 0.000 2.380 297 S HA -0.270 4.200 4.470 0.001 0.000 0.229 297 S C 1.762 176.210 174.600 -0.253 0.000 1.043 297 S CA 1.827 59.852 58.200 -0.292 0.000 1.038 297 S CB -1.048 62.004 63.200 -0.248 0.000 0.872 297 S HN 0.638 nan 8.310 nan 0.000 0.456 298 T N 1.842 116.288 114.554 -0.181 0.000 2.746 298 T HA -0.070 4.280 4.350 0.001 0.000 0.267 298 T C 2.006 176.542 174.700 -0.273 0.000 1.039 298 T CA 1.927 63.952 62.100 -0.125 0.000 1.142 298 T CB -0.949 67.900 68.868 -0.032 0.000 0.866 298 T HN 0.631 nan 8.240 nan 0.000 0.444 299 T N 2.411 116.727 114.554 -0.397 0.000 2.777 299 T HA -0.012 4.338 4.350 0.001 0.000 0.266 299 T C 1.946 176.259 174.700 -0.645 0.000 1.040 299 T CA 0.695 62.335 62.100 -0.765 0.000 1.141 299 T CB -0.236 68.261 68.868 -0.619 0.000 0.868 299 T HN 0.186 nan 8.240 nan 0.000 0.444 300 I N 1.136 121.390 120.570 -0.527 0.000 2.142 300 I HA -0.086 4.085 4.170 0.001 0.000 0.240 300 I C 2.398 178.256 176.117 -0.432 0.000 1.078 300 I CA 1.180 62.099 61.300 -0.635 0.000 1.343 300 I CB -1.415 36.086 38.000 -0.831 0.000 1.046 300 I HN 0.243 nan 8.210 nan 0.000 0.405 301 L N 0.505 121.522 121.223 -0.344 0.000 2.042 301 L HA -0.174 4.166 4.340 0.001 0.000 0.210 301 L C 2.555 179.345 176.870 -0.133 0.000 1.076 301 L CA 1.665 56.369 54.840 -0.226 0.000 0.749 301 L CB -0.760 41.181 42.059 -0.196 0.000 0.893 301 L HN 0.310 nan 8.230 nan 0.000 0.432 302 G N -0.074 108.635 108.800 -0.151 0.000 2.433 302 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 302 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 302 G C 1.509 176.465 174.900 0.094 0.000 1.186 302 G CA 0.773 45.910 45.100 0.063 0.000 0.779 302 G HN 0.324 nan 8.290 nan 0.000 0.543 303 I N 1.387 121.922 120.570 -0.060 0.000 2.286 303 I HA -0.110 4.060 4.170 0.001 0.000 0.248 303 I C 3.051 179.251 176.117 0.138 0.000 1.115 303 I CA 0.966 62.306 61.300 0.067 0.000 1.392 303 I CB -0.493 37.556 38.000 0.081 0.000 1.065 303 I HN 0.272 nan 8.210 nan 0.000 0.418 304 G N 0.351 109.244 108.800 0.154 0.000 2.418 304 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 304 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 304 G C 1.646 176.609 174.900 0.105 0.000 1.158 304 G CA 1.330 46.525 45.100 0.158 0.000 0.771 304 G HN 0.269 nan 8.290 nan 0.000 0.545 305 T N 0.897 115.512 114.554 0.101 0.000 2.684 305 T HA -0.140 4.211 4.350 0.001 0.000 0.267 305 T C 2.554 177.355 174.700 0.168 0.000 1.036 305 T CA 1.379 63.554 62.100 0.125 0.000 1.148 305 T CB -0.362 68.609 68.868 0.171 0.000 0.863 305 T HN 0.055 nan 8.240 nan 0.000 0.436 306 V N 1.646 121.679 119.914 0.198 0.000 2.255 306 V HA -0.140 3.980 4.120 0.001 0.000 0.247 306 V C 2.436 178.588 176.094 0.096 0.000 1.051 306 V CA 1.605 63.985 62.300 0.134 0.000 1.018 306 V CB -0.728 31.109 31.823 0.023 0.000 0.641 306 V HN 0.457 nan 8.190 nan 0.000 0.445 307 L N 0.105 121.385 121.223 0.095 0.000 2.549 307 L HA -0.167 4.174 4.340 0.001 0.000 0.230 307 L C 1.927 178.831 176.870 0.057 0.000 1.162 307 L CA 1.546 56.447 54.840 0.101 0.000 0.834 307 L CB -0.465 41.647 42.059 0.088 0.000 0.947 307 L HN 0.441 nan 8.230 nan 0.000 0.452 308 D N -1.316 119.108 120.400 0.041 0.000 2.423 308 D HA -0.057 4.583 4.640 0.001 0.000 0.208 308 D C 1.881 178.161 176.300 -0.032 0.000 1.068 308 D CA 0.501 54.504 54.000 0.006 0.000 0.860 308 D CB 0.452 41.269 40.800 0.027 0.000 0.992 308 D HN 0.257 nan 8.370 nan 0.000 0.504 309 Q N -0.663 119.127 119.800 -0.017 0.000 2.245 309 Q HA 0.368 4.709 4.340 0.001 0.000 0.250 309 Q C 1.876 177.837 176.000 -0.065 0.000 0.830 309 Q CA 0.335 56.120 55.803 -0.030 0.000 0.950 309 Q CB 0.716 29.470 28.738 0.026 0.000 1.124 309 Q HN 0.164 nan 8.270 nan 0.000 0.502 310 A N 2.382 125.159 122.820 -0.071 0.000 1.859 310 A HA -0.337 3.983 4.320 0.001 0.000 0.218 310 A C 1.986 179.429 177.584 -0.235 0.000 1.209 310 A CA 2.160 54.152 52.037 -0.075 0.000 0.639 310 A CB -0.664 18.371 19.000 0.059 0.000 0.835 310 A HN 0.448 nan 8.150 nan 0.000 0.450 311 E N -1.268 118.514 120.200 -0.697 0.000 2.038 311 E HA -0.185 4.166 4.350 0.001 0.000 0.195 311 E C 2.042 178.480 176.600 -0.270 0.000 1.000 311 E CA 1.829 57.818 56.400 -0.686 0.000 0.803 311 E CB -0.283 28.765 29.700 -1.086 0.000 0.750 311 E HN 0.562 nan 8.360 nan 0.000 0.448 312 T N 0.367 114.786 114.554 -0.225 0.000 2.803 312 T HA -0.141 4.209 4.350 0.001 0.000 0.269 312 T C 1.667 176.328 174.700 -0.065 0.000 1.052 312 T CA 1.200 63.231 62.100 -0.114 0.000 1.136 312 T CB -0.231 68.584 68.868 -0.090 0.000 0.864 312 T HN 0.337 nan 8.240 nan 0.000 0.467 313 A N 0.198 122.986 122.820 -0.053 0.000 2.206 313 A HA 0.483 4.804 4.320 0.001 0.000 0.211 313 A C 1.938 179.528 177.584 0.010 0.000 1.158 313 A CA 0.977 53.013 52.037 -0.002 0.000 0.761 313 A CB -0.585 18.438 19.000 0.038 0.000 0.801 313 A HN 0.760 nan 8.150 nan 0.000 0.473 314 G N -2.376 106.420 108.800 -0.005 0.000 2.144 314 G HA2 0.160 4.120 3.960 0.001 0.000 0.218 314 G HA3 0.160 4.120 3.960 0.001 0.000 0.218 314 G C 0.292 175.226 174.900 0.056 0.000 0.988 314 G CA 0.157 45.269 45.100 0.020 0.000 0.659 314 G HN 1.496 nan 8.290 nan 0.000 0.522 315 A N -0.301 122.564 122.820 0.075 0.000 2.354 315 A HA 0.799 5.119 4.320 0.001 0.000 0.269 315 A C 1.162 178.860 177.584 0.190 0.000 1.109 315 A CA 0.364 52.472 52.037 0.119 0.000 0.800 315 A CB 0.494 19.574 19.000 0.133 0.000 1.045 315 A HN 0.366 nan 8.150 nan 0.000 0.489 316 R N -0.077 120.483 120.500 0.100 0.000 2.206 316 R HA 0.225 4.566 4.340 0.001 0.000 0.198 316 R C -0.657 175.605 176.300 -0.064 0.000 0.986 316 R CA 0.357 56.498 56.100 0.068 0.000 1.029 316 R CB 0.185 30.487 30.300 0.002 0.000 0.966 316 R HN 0.574 nan 8.270 nan 0.000 0.487 317 L N 0.593 121.730 121.223 -0.142 0.000 2.438 317 L HA 0.404 4.744 4.340 0.001 0.000 0.270 317 L C -1.438 175.286 176.870 -0.244 0.000 0.972 317 L CA -0.679 53.988 54.840 -0.289 0.000 0.831 317 L CB 2.288 44.114 42.059 -0.389 0.000 1.273 317 L HN -0.324 nan 8.230 nan 0.000 0.405 318 V N 5.586 125.335 119.914 -0.275 0.000 2.417 318 V HA 0.617 4.737 4.120 0.001 0.000 0.291 318 V C -0.522 175.430 176.094 -0.237 0.000 1.024 318 V CA -0.595 61.596 62.300 -0.181 0.000 0.861 318 V CB 1.942 33.730 31.823 -0.057 0.000 0.985 318 V HN 0.529 nan 8.190 nan 0.000 0.436 319 V N 6.432 126.225 119.914 -0.202 0.000 2.448 319 V HA 0.465 4.586 4.120 0.001 0.000 0.295 319 V C -0.242 175.768 176.094 -0.141 0.000 1.025 319 V CA -0.566 61.626 62.300 -0.181 0.000 0.859 319 V CB 1.840 33.587 31.823 -0.126 0.000 0.988 319 V HN 0.631 nan 8.190 nan 0.000 0.431 320 L N 4.929 126.047 121.223 -0.175 0.000 2.272 320 L HA 0.726 5.067 4.340 0.001 0.000 0.284 320 L C 0.389 177.284 176.870 0.042 0.000 1.045 320 L CA -0.216 54.573 54.840 -0.084 0.000 0.842 320 L CB 1.047 43.000 42.059 -0.177 0.000 1.224 320 L HN 0.736 nan 8.230 nan 0.000 0.430 321 A N 2.576 125.444 122.820 0.080 0.000 2.324 321 A HA 0.865 5.185 4.320 0.001 0.000 0.330 321 A C -0.152 177.553 177.584 0.201 0.000 1.165 321 A CA -0.403 51.718 52.037 0.139 0.000 0.813 321 A CB 1.827 20.879 19.000 0.086 0.000 1.197 321 A HN 0.549 nan 8.150 nan 0.000 0.484 322 T N -0.497 114.201 114.554 0.241 0.000 2.831 322 T HA 0.479 4.830 4.350 0.001 0.000 0.333 322 T C 0.099 174.876 174.700 0.127 0.000 1.684 322 T CA 0.424 62.662 62.100 0.230 0.000 1.049 322 T CB 0.845 69.882 68.868 0.282 0.000 1.518 322 T HN 1.616 nan 8.240 nan 0.000 0.491 323 A N 1.514 124.355 122.820 0.035 0.000 2.267 323 A HA 0.434 4.754 4.320 0.001 0.000 0.213 323 A C 0.976 178.495 177.584 -0.107 0.000 1.192 323 A CA 0.993 53.019 52.037 -0.019 0.000 0.851 323 A CB -0.117 18.874 19.000 -0.015 0.000 0.881 323 A HN 1.284 nan 8.150 nan 0.000 0.494 324 T N -0.697 113.759 114.554 -0.164 0.000 3.305 324 T HA 0.442 4.793 4.350 0.001 0.000 0.348 324 T C -3.077 171.531 174.700 -0.153 0.000 1.394 324 T CA -1.816 60.170 62.100 -0.190 0.000 1.549 324 T CB 1.248 69.961 68.868 -0.259 0.000 0.962 324 T HN 0.077 nan 8.240 nan 0.000 0.609 325 P HA 0.188 nan 4.420 nan 0.000 0.269 325 P C -1.885 175.346 177.300 -0.115 0.000 1.215 325 P CA -0.845 62.091 63.100 -0.272 0.000 0.780 325 P CB 0.491 31.790 31.700 -0.668 0.000 0.898 326 P HA -0.216 nan 4.420 nan 0.000 0.214 326 P C 0.977 178.269 177.300 -0.013 0.000 1.099 326 P CA 2.261 65.366 63.100 0.008 0.000 0.976 326 P CB -0.562 31.151 31.700 0.021 0.000 0.774 327 G N -1.077 107.703 108.800 -0.033 0.000 3.515 327 G HA2 0.410 4.370 3.960 0.001 0.000 0.288 327 G HA3 0.410 4.370 3.960 0.001 0.000 0.288 327 G C -0.493 174.378 174.900 -0.049 0.000 1.012 327 G CA 0.037 45.117 45.100 -0.032 0.000 1.689 327 G HN 0.360 nan 8.290 nan 0.000 0.572 328 S N -0.247 115.418 115.700 -0.058 0.000 2.548 328 S HA 0.689 5.159 4.470 0.001 0.000 0.286 328 S C -0.639 173.924 174.600 -0.061 0.000 1.098 328 S CA -0.840 57.318 58.200 -0.069 0.000 0.930 328 S CB 2.402 65.540 63.200 -0.103 0.000 1.070 328 S HN 0.454 nan 8.310 nan 0.000 0.480 329 V N 2.051 121.932 119.914 -0.055 0.000 2.837 329 V HA 0.544 4.664 4.120 0.001 0.000 0.310 329 V C 0.155 176.211 176.094 -0.063 0.000 1.059 329 V CA -0.302 61.967 62.300 -0.053 0.000 1.004 329 V CB 1.654 33.452 31.823 -0.042 0.000 1.045 329 V HN 1.109 nan 8.190 nan 0.000 0.465 330 T N 5.516 120.029 114.554 -0.069 0.000 2.829 330 T HA 0.316 4.666 4.350 0.001 0.000 0.293 330 T C -0.219 174.444 174.700 -0.063 0.000 0.970 330 T CA 0.401 62.453 62.100 -0.080 0.000 1.168 330 T CB 0.347 69.155 68.868 -0.099 0.000 0.911 330 T HN 0.968 nan 8.240 nan 0.000 0.535 331 V N 2.623 122.505 119.914 -0.055 0.000 2.667 331 V HA 0.714 4.835 4.120 0.001 0.000 0.308 331 V C -2.611 173.468 176.094 -0.025 0.000 1.048 331 V CA -2.861 59.416 62.300 -0.039 0.000 0.928 331 V CB 0.892 32.692 31.823 -0.038 0.000 1.004 331 V HN 0.526 nan 8.190 nan 0.000 0.444 332 P HA 0.162 nan 4.420 nan 0.000 0.266 332 P C -0.779 176.534 177.300 0.023 0.000 1.195 332 P CA 0.375 63.479 63.100 0.008 0.000 0.768 332 P CB 0.019 31.721 31.700 0.003 0.000 0.838 333 H N 5.042 124.091 119.070 -0.035 0.000 2.504 333 H HA 0.161 4.717 4.556 0.001 0.000 0.322 333 H C -1.483 173.841 175.328 -0.007 0.000 1.055 333 H CA -2.105 53.926 56.048 -0.029 0.000 1.231 333 H CB 1.680 31.416 29.762 -0.045 0.000 1.417 333 H HN 0.303 nan 8.280 nan 0.000 0.472 334 P HA -0.129 nan 4.420 nan 0.000 0.218 334 P C 0.198 177.555 177.300 0.095 0.000 1.146 334 P CA 1.226 64.309 63.100 -0.029 0.000 0.813 334 P CB 0.485 32.120 31.700 -0.108 0.000 0.778 335 N N -0.869 117.993 118.700 0.271 0.000 2.280 335 N HA 0.166 4.907 4.740 0.001 0.000 0.192 335 N C 0.276 175.893 175.510 0.177 0.000 1.109 335 N CA -0.145 53.038 53.050 0.222 0.000 0.855 335 N CB 0.135 38.766 38.487 0.240 0.000 0.974 335 N HN 0.193 nan 8.380 nan 0.000 0.482 336 I N 0.761 121.451 120.570 0.199 0.000 2.382 336 I HA 0.160 4.331 4.170 0.001 0.000 0.286 336 I C -0.263 175.934 176.117 0.134 0.000 1.002 336 I CA -0.620 60.753 61.300 0.123 0.000 1.135 336 I CB 1.751 39.771 38.000 0.033 0.000 1.288 336 I HN 0.005 nan 8.210 nan 0.000 0.448 337 E N 6.694 126.976 120.200 0.137 0.000 2.229 337 E HA 0.204 4.554 4.350 0.001 0.000 0.283 337 E C -0.745 175.978 176.600 0.204 0.000 1.030 337 E CA -0.414 56.069 56.400 0.140 0.000 0.836 337 E CB 0.926 30.691 29.700 0.108 0.000 1.068 337 E HN 0.523 nan 8.360 nan 0.000 0.401 338 E N 3.344 123.686 120.200 0.238 0.000 2.055 338 E HA 0.250 4.601 4.350 0.001 0.000 0.274 338 E C -1.040 175.762 176.600 0.336 0.000 0.949 338 E CA -0.530 56.101 56.400 0.384 0.000 0.775 338 E CB 1.674 31.617 29.700 0.406 0.000 1.097 338 E HN 0.185 nan 8.360 nan 0.000 0.404 339 V N 2.616 122.656 119.914 0.209 0.000 2.378 339 V HA 0.390 4.510 4.120 0.001 0.000 0.288 339 V C 0.410 176.302 176.094 -0.337 0.000 1.016 339 V CA -0.895 61.409 62.300 0.006 0.000 0.840 339 V CB 1.248 33.053 31.823 -0.029 0.000 0.994 339 V HN 0.756 nan 8.190 nan 0.000 0.431 340 A N 5.718 128.186 122.820 -0.587 0.000 2.425 340 A HA 0.623 4.943 4.320 0.001 0.000 0.242 340 A C -0.132 177.105 177.584 -0.578 0.000 1.077 340 A CA -0.085 51.243 52.037 -1.182 0.000 0.781 340 A CB 0.203 18.735 19.000 -0.781 0.000 1.020 340 A HN 0.811 nan 8.150 nan 0.000 0.494 341 L N 1.218 122.131 121.223 -0.517 0.000 2.399 341 L HA 0.503 4.843 4.340 0.001 0.000 0.265 341 L C 1.012 177.782 176.870 -0.166 0.000 1.089 341 L CA -0.202 54.484 54.840 -0.256 0.000 0.802 341 L CB 1.636 43.595 42.059 -0.166 0.000 1.180 341 L HN 0.987 nan 8.230 nan 0.000 0.454 342 S N -1.228 114.412 115.700 -0.099 0.000 2.855 342 S HA 0.302 4.772 4.470 0.001 0.000 0.308 342 S C 0.654 175.238 174.600 -0.026 0.000 1.077 342 S CA 0.090 58.255 58.200 -0.059 0.000 0.896 342 S CB 1.261 64.429 63.200 -0.054 0.000 1.339 342 S HN 0.603 nan 8.310 nan 0.000 0.602 343 S N -0.703 114.988 115.700 -0.016 0.000 2.558 343 S HA 0.175 4.645 4.470 0.001 0.000 0.217 343 S C 0.534 175.130 174.600 -0.006 0.000 0.975 343 S CA -0.039 58.159 58.200 -0.002 0.000 0.912 343 S CB -0.706 62.494 63.200 -0.001 0.000 0.776 343 S HN 0.663 nan 8.310 nan 0.000 0.526 344 T N 2.476 117.021 114.554 -0.016 0.000 2.814 344 T HA 0.607 4.957 4.350 0.001 0.000 0.297 344 T C 0.171 174.858 174.700 -0.022 0.000 0.956 344 T CA 0.606 62.695 62.100 -0.018 0.000 1.123 344 T CB 0.618 69.472 68.868 -0.024 0.000 0.902 344 T HN 0.803 nan 8.240 nan 0.000 0.528 345 G N 2.639 111.429 108.800 -0.017 0.000 2.343 345 G HA2 0.163 4.124 3.960 0.001 0.000 0.298 345 G HA3 0.163 4.124 3.960 0.001 0.000 0.298 345 G C 0.186 175.080 174.900 -0.010 0.000 1.644 345 G CA -0.643 44.444 45.100 -0.021 0.000 0.958 345 G HN 0.482 nan 8.290 nan 0.000 0.702 346 E N 0.195 120.387 120.200 -0.014 0.000 2.371 346 E HA 0.058 4.408 4.350 0.001 0.000 0.194 346 E C 0.870 177.472 176.600 0.004 0.000 1.012 346 E CA 0.491 56.887 56.400 -0.006 0.000 0.860 346 E CB 0.603 30.297 29.700 -0.010 0.000 0.811 346 E HN 0.538 nan 8.360 nan 0.000 0.502 347 I N 3.157 123.730 120.570 0.005 0.000 2.328 347 I HA 0.253 4.423 4.170 0.001 0.000 0.287 347 I C -2.446 173.714 176.117 0.072 0.000 1.012 347 I CA -2.577 58.739 61.300 0.027 0.000 1.195 347 I CB 1.508 39.511 38.000 0.004 0.000 1.350 347 I HN -0.287 nan 8.210 nan 0.000 0.464 348 P HA 0.129 nan 4.420 nan 0.000 0.271 348 P C -0.971 176.465 177.300 0.226 0.000 1.216 348 P CA 0.063 63.225 63.100 0.104 0.000 0.776 348 P CB 0.357 32.084 31.700 0.045 0.000 0.881 349 F N 4.182 124.150 119.950 0.030 0.000 3.051 349 F HA 0.258 4.785 4.527 0.001 0.000 0.363 349 F C -0.783 175.140 175.800 0.205 0.000 1.257 349 F CA -0.569 57.502 58.000 0.120 0.000 1.126 349 F CB 0.370 39.446 39.000 0.128 0.000 1.476 349 F HN 0.268 nan 8.300 nan 0.000 0.576 350 Y N 4.220 124.287 120.300 -0.388 0.000 3.054 350 Y HA -0.142 4.409 4.550 0.001 0.000 0.210 350 Y C 1.461 177.275 175.900 -0.144 0.000 1.212 350 Y CA 1.565 59.472 58.100 -0.323 0.000 1.118 350 Y CB -1.245 36.920 38.460 -0.492 0.000 1.292 350 Y HN 1.107 nan 8.280 nan 0.000 0.533 351 G N -2.251 106.550 108.800 0.001 0.000 2.284 351 G HA2 -0.319 3.641 3.960 0.001 0.000 0.230 351 G HA3 -0.319 3.641 3.960 0.001 0.000 0.230 351 G C 0.659 175.587 174.900 0.047 0.000 1.021 351 G CA 0.436 45.548 45.100 0.020 0.000 0.619 351 G HN 0.396 nan 8.290 nan 0.000 0.510 352 K N 0.368 120.824 120.400 0.094 0.000 2.512 352 K HA 0.970 5.290 4.320 0.001 0.000 0.272 352 K C 0.288 176.963 176.600 0.125 0.000 1.033 352 K CA 0.345 56.689 56.287 0.094 0.000 1.096 352 K CB 0.999 33.559 32.500 0.101 0.000 1.498 352 K HN 1.151 nan 8.250 nan 0.000 0.629 353 A N -0.028 122.851 122.820 0.100 0.000 2.587 353 A HA 0.692 5.013 4.320 0.001 0.000 0.293 353 A C -1.431 176.161 177.584 0.013 0.000 1.087 353 A CA -0.650 51.435 52.037 0.080 0.000 0.692 353 A CB 0.814 19.834 19.000 0.034 0.000 1.291 353 A HN 0.448 nan 8.150 nan 0.000 0.407 354 I N 1.688 122.242 120.570 -0.026 0.000 2.362 354 I HA 0.358 4.528 4.170 0.001 0.000 0.289 354 I C -2.550 173.511 176.117 -0.094 0.000 0.994 354 I CA -2.162 59.067 61.300 -0.119 0.000 1.158 354 I CB 2.268 40.132 38.000 -0.227 0.000 1.315 354 I HN 0.300 nan 8.210 nan 0.000 0.451 355 P HA 0.284 nan 4.420 nan 0.000 0.282 355 P C 0.895 178.140 177.300 -0.092 0.000 1.262 355 P CA -0.187 62.866 63.100 -0.079 0.000 0.773 355 P CB 1.037 32.692 31.700 -0.075 0.000 0.879 356 I N 2.862 123.390 120.570 -0.069 0.000 2.194 356 I HA -0.273 3.898 4.170 0.001 0.000 0.246 356 I C 2.202 178.273 176.117 -0.076 0.000 1.093 356 I CA 1.563 62.822 61.300 -0.069 0.000 1.355 356 I CB -0.325 37.649 38.000 -0.042 0.000 1.046 356 I HN 0.525 nan 8.210 nan 0.000 0.413 357 E N 0.083 120.246 120.200 -0.061 0.000 2.463 357 E HA -0.233 4.117 4.350 0.001 0.000 0.201 357 E C 1.732 178.284 176.600 -0.080 0.000 1.045 357 E CA 1.420 57.788 56.400 -0.053 0.000 0.872 357 E CB -0.494 29.184 29.700 -0.036 0.000 0.797 357 E HN 0.318 nan 8.360 nan 0.000 0.538 358 T N 0.848 115.328 114.554 -0.123 0.000 3.067 358 T HA 0.109 4.459 4.350 0.001 0.000 0.261 358 T C 1.661 176.154 174.700 -0.345 0.000 1.110 358 T CA 0.862 62.856 62.100 -0.178 0.000 1.113 358 T CB -0.140 68.622 68.868 -0.178 0.000 0.917 358 T HN 0.496 nan 8.240 nan 0.000 0.499 359 I N -2.573 117.801 120.570 -0.328 0.000 4.310 359 I HA 0.489 4.659 4.170 0.001 0.000 0.328 359 I C 0.269 176.316 176.117 -0.116 0.000 1.406 359 I CA -0.597 60.407 61.300 -0.494 0.000 1.174 359 I CB 0.211 37.984 38.000 -0.380 0.000 1.279 359 I HN -0.158 nan 8.210 nan 0.000 0.471 360 K N 3.241 123.607 120.400 -0.057 0.000 2.171 360 K HA 0.524 4.844 4.320 0.001 0.000 0.274 360 K C 0.177 176.813 176.600 0.059 0.000 1.110 360 K CA 0.637 56.930 56.287 0.010 0.000 0.952 360 K CB -0.209 32.286 32.500 -0.008 0.000 1.309 360 K HN 0.557 nan 8.250 nan 0.000 0.414 361 G N 2.049 110.911 108.800 0.103 0.000 2.911 361 G HA2 0.287 4.248 3.960 0.001 0.000 0.686 361 G HA3 0.287 4.248 3.960 0.001 0.000 0.686 361 G C 0.004 175.012 174.900 0.180 0.000 1.136 361 G CA -0.563 44.599 45.100 0.103 0.000 0.764 361 G HN 1.133 nan 8.290 nan 0.000 0.626 362 G N 0.583 109.430 108.800 0.078 0.000 2.631 362 G HA2 0.315 4.275 3.960 0.001 0.000 0.504 362 G HA3 0.315 4.275 3.960 0.001 0.000 0.504 362 G C -0.379 174.395 174.900 -0.209 0.000 1.306 362 G CA 0.051 45.128 45.100 -0.039 0.000 0.897 362 G HN 1.328 nan 8.290 nan 0.000 0.520 363 R N 0.607 120.857 120.500 -0.417 0.000 2.338 363 R HA 0.648 4.988 4.340 0.001 0.000 0.317 363 R C -0.609 175.374 176.300 -0.529 0.000 0.968 363 R CA -0.814 55.118 56.100 -0.280 0.000 0.849 363 R CB 1.352 31.581 30.300 -0.119 0.000 1.128 363 R HN 0.627 nan 8.270 nan 0.000 0.448 364 H N 2.206 121.418 119.070 0.236 0.000 2.851 364 H HA 0.322 4.879 4.556 0.001 0.000 0.372 364 H C -1.294 173.906 175.328 -0.213 0.000 1.158 364 H CA -0.946 55.136 56.048 0.057 0.000 1.159 364 H CB 2.443 32.191 29.762 -0.023 0.000 1.757 364 H HN 0.219 nan 8.280 nan 0.000 0.546 365 L N 3.187 124.129 121.223 -0.468 0.000 2.325 365 L HA 0.486 4.827 4.340 0.001 0.000 0.281 365 L C -1.106 175.483 176.870 -0.467 0.000 1.004 365 L CA -0.348 54.006 54.840 -0.810 0.000 0.823 365 L CB 0.758 41.859 42.059 -1.597 0.000 1.236 365 L HN 0.501 nan 8.230 nan 0.000 0.415 366 I N 5.558 125.905 120.570 -0.371 0.000 2.355 366 I HA 0.311 4.481 4.170 0.001 0.000 0.288 366 I C -0.830 175.196 176.117 -0.153 0.000 0.999 366 I CA -0.352 60.825 61.300 -0.205 0.000 1.163 366 I CB 1.089 39.011 38.000 -0.131 0.000 1.316 366 I HN 0.463 nan 8.210 nan 0.000 0.454 367 F N 5.024 125.027 119.950 0.090 0.000 2.420 367 F HA 0.331 4.858 4.527 0.001 0.000 0.352 367 F C 0.322 176.234 175.800 0.187 0.000 1.108 367 F CA -0.155 57.918 58.000 0.121 0.000 1.162 367 F CB 0.920 39.975 39.000 0.092 0.000 1.118 367 F HN 0.376 nan 8.300 nan 0.000 0.510 368 C N 3.931 123.451 119.300 0.368 0.000 2.498 368 C HA 0.204 4.665 4.460 0.001 0.000 0.316 368 C C 1.482 176.629 174.990 0.262 0.000 1.209 368 C CA -0.764 58.457 59.018 0.338 0.000 1.518 368 C CB 0.971 28.913 27.740 0.337 0.000 2.147 368 C HN 0.943 nan 8.230 nan 0.000 0.483 369 H N 1.162 120.318 119.070 0.143 0.000 2.518 369 H HA -0.026 4.530 4.556 0.001 0.000 0.289 369 H C 0.546 175.913 175.328 0.065 0.000 1.051 369 H CA 1.581 57.684 56.048 0.092 0.000 1.280 369 H CB 0.094 29.907 29.762 0.085 0.000 1.380 369 H HN 0.624 nan 8.280 nan 0.000 0.566 370 S N -0.753 114.595 115.700 -0.586 0.000 2.595 370 S HA 0.372 4.842 4.470 0.001 0.000 0.281 370 S C 0.555 174.946 174.600 -0.349 0.000 1.117 370 S CA -0.947 56.944 58.200 -0.515 0.000 0.873 370 S CB 2.849 65.629 63.200 -0.699 0.000 1.108 370 S HN 0.202 nan 8.310 nan 0.000 0.477 371 K N 1.140 121.276 120.400 -0.440 0.000 2.147 371 K HA -0.090 4.230 4.320 0.001 0.000 0.205 371 K C 1.890 178.251 176.600 -0.398 0.000 1.049 371 K CA 1.249 57.115 56.287 -0.701 0.000 0.936 371 K CB -0.236 31.589 32.500 -1.125 0.000 0.722 371 K HN 0.627 nan 8.250 nan 0.000 0.446 372 K N 1.790 122.028 120.400 -0.270 0.000 2.032 372 K HA -0.164 4.157 4.320 0.001 0.000 0.209 372 K C 1.965 178.513 176.600 -0.086 0.000 1.048 372 K CA 1.533 57.732 56.287 -0.147 0.000 0.927 372 K CB 0.109 32.539 32.500 -0.116 0.000 0.712 372 K HN 0.007 nan 8.250 nan 0.000 0.441 373 K N -0.046 120.306 120.400 -0.079 0.000 2.148 373 K HA -0.103 4.217 4.320 0.001 0.000 0.204 373 K C 2.220 178.854 176.600 0.055 0.000 1.050 373 K CA 1.189 57.479 56.287 0.006 0.000 0.942 373 K CB -0.131 32.409 32.500 0.067 0.000 0.724 373 K HN 0.273 nan 8.250 nan 0.000 0.446 374 C N 1.563 120.882 119.300 0.032 0.000 2.413 374 C HA -0.135 4.326 4.460 0.001 0.000 0.276 374 C C 2.183 177.240 174.990 0.111 0.000 1.248 374 C CA 0.842 59.919 59.018 0.097 0.000 1.742 374 C CB -0.685 27.123 27.740 0.113 0.000 2.017 374 C HN 0.488 nan 8.230 nan 0.000 0.481 375 D N 0.437 120.883 120.400 0.077 0.000 2.097 375 D HA -0.100 4.540 4.640 0.001 0.000 0.197 375 D C 2.107 178.444 176.300 0.062 0.000 0.984 375 D CA 1.205 55.257 54.000 0.087 0.000 0.826 375 D CB -0.532 40.305 40.800 0.062 0.000 0.973 375 D HN 0.627 nan 8.370 nan 0.000 0.460 376 E N 0.665 120.890 120.200 0.042 0.000 2.031 376 E HA -0.126 4.224 4.350 0.001 0.000 0.193 376 E C 2.366 178.999 176.600 0.055 0.000 0.994 376 E CA 0.311 56.733 56.400 0.037 0.000 0.800 376 E CB -0.159 29.553 29.700 0.020 0.000 0.752 376 E HN 0.189 nan 8.360 nan 0.000 0.447 377 L N 0.802 122.073 121.223 0.080 0.000 1.989 377 L HA -0.232 4.108 4.340 0.001 0.000 0.211 377 L C 2.526 179.441 176.870 0.075 0.000 1.071 377 L CA 1.421 56.322 54.840 0.101 0.000 0.749 377 L CB -0.382 41.777 42.059 0.167 0.000 0.890 377 L HN 0.157 nan 8.230 nan 0.000 0.431 378 A N -0.303 122.563 122.820 0.078 0.000 1.917 378 A HA -0.273 4.047 4.320 0.001 0.000 0.219 378 A C 2.400 180.013 177.584 0.049 0.000 1.182 378 A CA 2.054 54.129 52.037 0.063 0.000 0.633 378 A CB -0.902 18.143 19.000 0.075 0.000 0.819 378 A HN 0.607 nan 8.150 nan 0.000 0.448 379 A N -0.236 122.613 122.820 0.048 0.000 1.845 379 A HA -0.156 4.164 4.320 0.001 0.000 0.215 379 A C 2.068 179.671 177.584 0.031 0.000 1.195 379 A CA 2.429 54.488 52.037 0.037 0.000 0.616 379 A CB -0.543 18.477 19.000 0.034 0.000 0.832 379 A HN 0.456 nan 8.150 nan 0.000 0.443 380 K N 0.106 120.527 120.400 0.034 0.000 2.059 380 K HA -0.142 4.179 4.320 0.001 0.000 0.212 380 K C 1.746 178.360 176.600 0.023 0.000 1.050 380 K CA 1.925 58.230 56.287 0.029 0.000 0.927 380 K CB -0.655 31.867 32.500 0.037 0.000 0.714 380 K HN 0.501 nan 8.250 nan 0.000 0.447 381 L N -0.383 120.856 121.223 0.025 0.000 2.072 381 L HA -0.117 4.224 4.340 0.001 0.000 0.205 381 L C 2.365 179.246 176.870 0.017 0.000 1.079 381 L CA 1.323 56.173 54.840 0.017 0.000 0.752 381 L CB -0.518 41.550 42.059 0.015 0.000 0.906 381 L HN 0.139 nan 8.230 nan 0.000 0.436 382 S N 0.203 115.916 115.700 0.023 0.000 2.382 382 S HA -0.110 4.360 4.470 0.001 0.000 0.228 382 S C 1.659 176.269 174.600 0.017 0.000 1.027 382 S CA 1.203 59.416 58.200 0.021 0.000 0.991 382 S CB -0.437 62.778 63.200 0.024 0.000 0.823 382 S HN 0.580 nan 8.310 nan 0.000 0.469 383 G N 0.009 108.818 108.800 0.016 0.000 3.340 383 G HA2 0.298 4.258 3.960 0.001 0.000 0.240 383 G HA3 0.298 4.258 3.960 0.001 0.000 0.240 383 G C 0.469 175.375 174.900 0.010 0.000 1.327 383 G CA 0.063 45.171 45.100 0.013 0.000 1.170 383 G HN 0.332 nan 8.290 nan 0.000 0.520 384 L N -1.489 119.740 121.223 0.010 0.000 3.227 384 L HA 0.398 4.739 4.340 0.001 0.000 0.287 384 L C 1.636 178.510 176.870 0.006 0.000 1.161 384 L CA 0.954 55.797 54.840 0.006 0.000 1.048 384 L CB 0.593 42.654 42.059 0.003 0.000 1.541 384 L HN 0.325 nan 8.230 nan 0.000 0.590 385 G N 0.038 108.844 108.800 0.009 0.000 2.154 385 G HA2 -0.163 3.798 3.960 0.001 0.000 0.186 385 G HA3 -0.163 3.798 3.960 0.001 0.000 0.186 385 G C -0.031 174.877 174.900 0.013 0.000 1.000 385 G CA -0.036 45.070 45.100 0.010 0.000 0.664 385 G HN 0.125 nan 8.290 nan 0.000 0.513 386 L N 0.550 121.782 121.223 0.015 0.000 2.322 386 L HA 0.502 4.843 4.340 0.001 0.000 0.279 386 L C 0.530 177.416 176.870 0.026 0.000 1.036 386 L CA -1.176 53.677 54.840 0.022 0.000 0.807 386 L CB 1.446 43.517 42.059 0.020 0.000 1.226 386 L HN 0.120 nan 8.230 nan 0.000 0.433 387 N N 2.440 121.159 118.700 0.032 0.000 2.671 387 N HA 0.308 5.049 4.740 0.001 0.000 0.274 387 N C -0.699 174.835 175.510 0.040 0.000 1.188 387 N CA -0.103 52.966 53.050 0.032 0.000 1.065 387 N CB 0.420 38.925 38.487 0.031 0.000 1.415 387 N HN 0.666 nan 8.380 nan 0.000 0.511 388 A N 2.057 124.899 122.820 0.036 0.000 2.325 388 A HA 0.742 5.062 4.320 0.001 0.000 0.333 388 A C -0.494 177.115 177.584 0.041 0.000 1.155 388 A CA -0.559 51.502 52.037 0.041 0.000 0.814 388 A CB 1.087 20.108 19.000 0.036 0.000 1.206 388 A HN 0.635 nan 8.150 nan 0.000 0.482 389 V N -1.780 118.163 119.914 0.048 0.000 3.012 389 V HA 0.908 5.028 4.120 0.001 0.000 0.307 389 V C -0.222 175.912 176.094 0.065 0.000 1.166 389 V CA -0.359 61.971 62.300 0.049 0.000 0.974 389 V CB 1.082 32.932 31.823 0.044 0.000 1.040 389 V HN 1.871 nan 8.190 nan 0.000 0.428 390 A N 3.207 126.070 122.820 0.071 0.000 2.320 390 A HA 0.946 5.267 4.320 0.001 0.000 0.334 390 A C -1.274 176.347 177.584 0.061 0.000 1.147 390 A CA -0.732 51.372 52.037 0.112 0.000 0.820 390 A CB 1.440 20.549 19.000 0.182 0.000 1.218 390 A HN 1.861 nan 8.150 nan 0.000 0.482 391 Y N 1.389 121.665 120.300 -0.040 0.000 2.479 391 Y HA 0.593 5.143 4.550 0.001 0.000 0.338 391 Y C -1.423 174.458 175.900 -0.032 0.000 1.055 391 Y CA -0.778 57.204 58.100 -0.196 0.000 1.023 391 Y CB 1.520 39.884 38.460 -0.160 0.000 1.287 391 Y HN 0.915 nan 8.280 nan 0.000 0.447 392 Y N 2.090 121.806 120.300 -0.973 0.000 2.779 392 Y HA 0.454 5.004 4.550 0.001 0.000 0.340 392 Y C -1.002 174.486 175.900 -0.687 0.000 1.252 392 Y CA -1.844 55.870 58.100 -0.642 0.000 1.072 392 Y CB 0.576 38.875 38.460 -0.267 0.000 1.343 392 Y HN 0.706 nan 8.280 nan 0.000 0.450 393 R N 1.208 121.620 120.500 -0.147 0.000 2.486 393 R HA 0.349 4.689 4.340 0.001 0.000 0.303 393 R C 0.770 177.015 176.300 -0.093 0.000 0.958 393 R CA 1.987 58.011 56.100 -0.127 0.000 1.077 393 R CB -0.608 29.667 30.300 -0.042 0.000 0.921 393 R HN 1.419 nan 8.270 nan 0.000 0.406 394 G N 3.646 112.349 108.800 -0.161 0.000 2.481 394 G HA2 -0.207 3.754 3.960 0.001 0.000 0.200 394 G HA3 -0.207 3.754 3.960 0.001 0.000 0.200 394 G C 0.071 174.857 174.900 -0.190 0.000 1.012 394 G CA -0.154 44.878 45.100 -0.114 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.858 121.848 121.223 -0.389 0.000 2.488 395 L HA 0.644 4.985 4.340 0.001 0.000 0.249 395 L C 0.163 176.946 176.870 -0.145 0.000 1.151 395 L CA -0.629 54.007 54.840 -0.341 0.000 0.806 395 L CB 0.636 42.352 42.059 -0.573 0.000 1.261 395 L HN 0.203 nan 8.230 nan 0.000 0.484 396 D N -1.249 119.131 120.400 -0.033 0.000 2.232 396 D HA 0.208 4.849 4.640 0.001 0.000 0.242 396 D C 0.751 177.133 176.300 0.137 0.000 1.093 396 D CA -0.465 53.566 54.000 0.051 0.000 0.845 396 D CB 1.783 42.592 40.800 0.014 0.000 1.124 396 D HN 0.217 nan 8.370 nan 0.000 0.467 397 V N 2.774 122.772 119.914 0.140 0.000 2.794 397 V HA -0.232 3.888 4.120 0.001 0.000 0.260 397 V C 2.013 178.070 176.094 -0.061 0.000 1.103 397 V CA 1.740 64.025 62.300 -0.025 0.000 1.125 397 V CB -0.568 31.205 31.823 -0.082 0.000 0.702 397 V HN 0.580 nan 8.190 nan 0.000 0.494 398 S N 0.453 116.147 115.700 -0.009 0.000 2.447 398 S HA -0.131 4.339 4.470 0.001 0.000 0.233 398 S C 2.051 176.644 174.600 -0.011 0.000 1.006 398 S CA 1.355 59.548 58.200 -0.013 0.000 0.957 398 S CB -0.208 62.992 63.200 -0.001 0.000 0.773 398 S HN 0.712 nan 8.310 nan 0.000 0.507 399 V N -0.011 119.904 119.914 0.002 0.000 2.867 399 V HA 0.074 4.194 4.120 0.001 0.000 0.260 399 V C 0.704 176.796 176.094 -0.004 0.000 1.099 399 V CA 1.016 63.321 62.300 0.009 0.000 1.122 399 V CB -0.935 30.910 31.823 0.037 0.000 0.708 399 V HN 0.407 nan 8.190 nan 0.000 0.490 400 I N 4.047 124.593 120.570 -0.040 0.000 2.291 400 I HA 0.332 4.502 4.170 0.001 0.000 0.292 400 I C -1.894 174.211 176.117 -0.020 0.000 1.064 400 I CA -1.905 59.376 61.300 -0.032 0.000 1.269 400 I CB 1.048 39.000 38.000 -0.080 0.000 1.418 400 I HN 0.179 nan 8.210 nan 0.000 0.485 401 P HA 0.041 nan 4.420 nan 0.000 0.266 401 P C 0.547 177.821 177.300 -0.043 0.000 1.195 401 P CA -0.031 63.056 63.100 -0.021 0.000 0.768 401 P CB 0.940 32.632 31.700 -0.013 0.000 0.838 402 T N 0.235 114.761 114.554 -0.047 0.000 2.915 402 T HA -0.012 4.338 4.350 0.001 0.000 0.269 402 T C 1.036 175.683 174.700 -0.088 0.000 1.071 402 T CA 1.393 63.451 62.100 -0.069 0.000 1.132 402 T CB -0.159 68.678 68.868 -0.051 0.000 0.878 402 T HN 0.763 nan 8.240 nan 0.000 0.479 403 S N -1.277 114.383 115.700 -0.066 0.000 2.688 403 S HA 0.682 5.152 4.470 0.001 0.000 0.275 403 S C -0.198 174.374 174.600 -0.048 0.000 1.175 403 S CA -0.391 57.768 58.200 -0.068 0.000 0.818 403 S CB 1.622 64.788 63.200 -0.056 0.000 1.157 403 S HN 0.866 nan 8.310 nan 0.000 0.482 404 G N 0.474 109.247 108.800 -0.044 0.000 2.699 404 G HA2 0.109 4.069 3.960 0.001 0.000 0.686 404 G HA3 0.109 4.069 3.960 0.001 0.000 0.686 404 G C -1.451 173.434 174.900 -0.024 0.000 1.301 404 G CA -0.552 44.532 45.100 -0.027 0.000 0.816 404 G HN 0.900 nan 8.290 nan 0.000 0.595 405 D N -0.671 119.724 120.400 -0.008 0.000 2.455 405 D HA 0.450 5.090 4.640 0.001 0.000 0.241 405 D C 0.547 176.860 176.300 0.023 0.000 1.138 405 D CA 1.080 55.084 54.000 0.006 0.000 0.877 405 D CB 1.720 42.536 40.800 0.027 0.000 1.187 405 D HN 1.153 nan 8.370 nan 0.000 0.451 406 V N 2.489 122.429 119.914 0.043 0.000 3.177 406 V HA 0.422 4.542 4.120 0.001 0.000 0.287 406 V C -1.677 174.488 176.094 0.119 0.000 1.465 406 V CA -0.716 61.627 62.300 0.071 0.000 1.020 406 V CB 2.016 33.878 31.823 0.065 0.000 1.152 406 V HN 0.440 nan 8.190 nan 0.000 0.448 407 I N 5.607 126.241 120.570 0.107 0.000 2.439 407 I HA 0.490 4.661 4.170 0.001 0.000 0.283 407 I C -0.657 175.497 176.117 0.061 0.000 1.023 407 I CA -0.841 60.520 61.300 0.101 0.000 1.100 407 I CB 1.926 39.970 38.000 0.074 0.000 1.238 407 I HN 0.348 nan 8.210 nan 0.000 0.445 408 V N 7.134 127.070 119.914 0.037 0.000 2.407 408 V HA 0.331 4.451 4.120 0.001 0.000 0.278 408 V C 0.083 176.130 176.094 -0.079 0.000 1.037 408 V CA -0.643 61.659 62.300 0.003 0.000 0.900 408 V CB 1.765 33.609 31.823 0.034 0.000 0.983 408 V HN 0.384 nan 8.190 nan 0.000 0.459 409 V N 4.734 124.644 119.914 -0.007 0.000 2.328 409 V HA 0.860 4.980 4.120 0.001 0.000 0.278 409 V C 0.347 176.477 176.094 0.060 0.000 1.021 409 V CA -0.132 62.175 62.300 0.012 0.000 0.838 409 V CB 0.891 32.763 31.823 0.081 0.000 0.999 409 V HN 1.033 nan 8.190 nan 0.000 0.447 410 A N 3.786 126.603 122.820 -0.005 0.000 2.530 410 A HA 0.976 5.296 4.320 0.001 0.000 0.288 410 A C 0.093 177.784 177.584 0.177 0.000 1.172 410 A CA -0.138 51.962 52.037 0.104 0.000 0.733 410 A CB 1.923 20.975 19.000 0.086 0.000 1.320 410 A HN 0.772 nan 8.150 nan 0.000 0.419 411 T N -2.275 112.422 114.554 0.238 0.000 2.902 411 T HA 0.368 4.719 4.350 0.001 0.000 0.287 411 T C 0.023 174.942 174.700 0.365 0.000 1.048 411 T CA 0.035 62.287 62.100 0.253 0.000 0.941 411 T CB 0.216 69.155 68.868 0.119 0.000 1.432 411 T HN 0.362 nan 8.240 nan 0.000 0.586 412 D N 0.222 120.769 120.400 0.245 0.000 2.407 412 D HA 0.096 4.736 4.640 0.001 0.000 0.234 412 D C 1.923 178.349 176.300 0.210 0.000 1.029 412 D CA 0.557 54.680 54.000 0.205 0.000 0.937 412 D CB -0.521 40.325 40.800 0.076 0.000 0.882 412 D HN 0.656 nan 8.370 nan 0.000 0.531 413 A N -0.098 122.857 122.820 0.225 0.000 2.015 413 A HA -0.061 4.259 4.320 0.001 0.000 0.219 413 A C 1.837 179.561 177.584 0.233 0.000 1.163 413 A CA 0.637 52.800 52.037 0.209 0.000 0.646 413 A CB -0.111 19.012 19.000 0.205 0.000 0.806 413 A HN 0.278 nan 8.150 nan 0.000 0.448 414 L N -0.827 120.562 121.223 0.278 0.000 3.017 414 L HA 0.278 4.618 4.340 0.001 0.000 0.255 414 L C 1.773 178.912 176.870 0.449 0.000 1.247 414 L CA -0.104 54.856 54.840 0.199 0.000 1.038 414 L CB 0.116 42.172 42.059 -0.005 0.000 1.380 414 L HN 0.515 nan 8.230 nan 0.000 0.548 415 M N -0.124 119.699 119.600 0.371 0.000 2.193 415 M HA -0.001 4.479 4.480 0.001 0.000 0.265 415 M C 0.921 177.347 176.300 0.209 0.000 1.071 415 M CA 1.274 56.718 55.300 0.240 0.000 1.140 415 M CB 0.422 33.055 32.600 0.055 0.000 1.369 415 M HN 0.317 nan 8.290 nan 0.000 0.423 416 T N -3.523 111.163 114.554 0.219 0.000 2.908 416 T HA 0.625 4.975 4.350 0.001 0.000 0.290 416 T C 0.797 175.634 174.700 0.229 0.000 1.034 416 T CA -0.154 62.084 62.100 0.230 0.000 1.010 416 T CB 1.798 70.829 68.868 0.273 0.000 1.068 416 T HN 0.533 nan 8.240 nan 0.000 0.481 417 G N 1.542 110.475 108.800 0.222 0.000 2.562 417 G HA2 -0.298 3.662 3.960 0.001 0.000 0.241 417 G HA3 -0.298 3.662 3.960 0.001 0.000 0.241 417 G C 0.031 175.008 174.900 0.129 0.000 1.120 417 G CA 0.403 45.629 45.100 0.209 0.000 0.673 417 G HN 1.064 nan 8.290 nan 0.000 0.519 418 F N 3.093 123.034 119.950 -0.015 0.000 2.518 418 F HA 0.535 5.062 4.527 0.001 0.000 0.359 418 F C 0.451 176.222 175.800 -0.050 0.000 1.118 418 F CA 0.882 58.831 58.000 -0.084 0.000 1.287 418 F CB 1.055 40.037 39.000 -0.031 0.000 1.132 418 F HN 0.031 nan 8.300 nan 0.000 0.587 419 T N 4.925 118.813 114.554 -1.110 0.000 2.815 419 T HA 0.450 4.800 4.350 0.001 0.000 0.289 419 T C 0.540 174.372 174.700 -1.446 0.000 1.000 419 T CA -0.189 61.376 62.100 -0.892 0.000 0.958 419 T CB 1.231 69.737 68.868 -0.603 0.000 0.944 419 T HN 0.802 nan 8.240 nan 0.000 0.442 420 G N 1.460 109.585 108.800 -1.123 0.000 3.519 420 G HA2 0.305 4.266 3.960 0.001 0.000 0.269 420 G HA3 0.305 4.266 3.960 0.001 0.000 0.269 420 G C 0.217 174.415 174.900 -1.171 0.000 1.028 420 G CA -0.410 43.960 45.100 -1.216 0.000 0.809 420 G HN 0.771 nan 8.290 nan 0.000 0.521 421 D N -0.607 119.357 120.400 -0.726 0.000 2.699 421 D HA -0.191 4.449 4.640 0.001 0.000 0.239 421 D C -0.540 175.508 176.300 -0.420 0.000 1.136 421 D CA 0.343 54.074 54.000 -0.449 0.000 0.668 421 D CB -1.781 38.807 40.800 -0.353 0.000 1.060 421 D HN 0.168 nan 8.370 nan 0.000 0.429 422 F N 0.345 120.235 119.950 -0.100 0.000 2.396 422 F HA 0.300 4.827 4.527 0.001 0.000 0.343 422 F C 1.903 177.651 175.800 -0.086 0.000 1.104 422 F CA -0.747 57.195 58.000 -0.097 0.000 1.161 422 F CB 0.796 39.773 39.000 -0.037 0.000 1.146 422 F HN -0.112 nan 8.300 nan 0.000 0.522 423 D N 0.244 120.671 120.400 0.045 0.000 2.277 423 D HA -0.033 4.607 4.640 0.001 0.000 0.208 423 D C 0.703 177.092 176.300 0.148 0.000 0.962 423 D CA 0.953 54.976 54.000 0.038 0.000 0.865 423 D CB 0.298 41.074 40.800 -0.040 0.000 0.939 423 D HN 0.449 nan 8.370 nan 0.000 0.510 424 S N -0.982 114.853 115.700 0.225 0.000 2.625 424 S HA 0.573 5.043 4.470 0.001 0.000 0.271 424 S C -1.173 173.532 174.600 0.174 0.000 1.161 424 S CA -0.809 57.539 58.200 0.246 0.000 0.820 424 S CB 2.380 65.755 63.200 0.292 0.000 1.137 424 S HN -0.180 nan 8.310 nan 0.000 0.470 425 V N 1.461 121.468 119.914 0.156 0.000 2.760 425 V HA 0.572 4.692 4.120 0.001 0.000 0.309 425 V C -1.075 175.061 176.094 0.071 0.000 1.077 425 V CA -0.598 61.779 62.300 0.129 0.000 0.910 425 V CB 1.714 33.731 31.823 0.323 0.000 1.008 425 V HN 0.907 nan 8.190 nan 0.000 0.424 426 I N 3.525 124.093 120.570 -0.003 0.000 2.418 426 I HA 0.458 4.628 4.170 0.001 0.000 0.287 426 I C -1.184 174.992 176.117 0.098 0.000 1.008 426 I CA -0.321 60.919 61.300 -0.100 0.000 1.104 426 I CB 1.911 39.738 38.000 -0.288 0.000 1.264 426 I HN 0.528 nan 8.210 nan 0.000 0.438 427 D N 4.943 125.411 120.400 0.112 0.000 2.391 427 D HA 0.237 4.877 4.640 0.001 0.000 0.245 427 D C 0.786 177.209 176.300 0.205 0.000 1.069 427 D CA -0.676 53.476 54.000 0.253 0.000 0.831 427 D CB 1.796 42.767 40.800 0.285 0.000 1.204 427 D HN 0.686 nan 8.370 nan 0.000 0.503 428 C N 2.429 121.775 119.300 0.076 0.000 2.456 428 C HA 0.178 4.638 4.460 0.001 0.000 0.279 428 C C 1.116 175.925 174.990 -0.301 0.000 1.427 428 C CA 0.101 58.853 59.018 -0.443 0.000 1.778 428 C CB -1.662 25.259 27.740 -1.364 0.000 1.842 428 C HN 0.872 nan 8.230 nan 0.000 0.531 429 N N 0.540 119.179 118.700 -0.103 0.000 2.863 429 N HA -0.175 4.566 4.740 0.001 0.000 0.245 429 N C 0.033 175.490 175.510 -0.089 0.000 1.001 429 N CA 1.115 54.135 53.050 -0.051 0.000 0.901 429 N CB -1.646 36.848 38.487 0.011 0.000 1.124 429 N HN 0.912 nan 8.380 nan 0.000 0.582 430 T N -2.197 112.267 114.554 -0.150 0.000 2.912 430 T HA 0.794 5.144 4.350 0.001 0.000 0.288 430 T C 0.156 174.844 174.700 -0.020 0.000 1.030 430 T CA -0.281 61.759 62.100 -0.101 0.000 1.020 430 T CB 2.401 71.169 68.868 -0.166 0.000 1.056 430 T HN 0.437 nan 8.240 nan 0.000 0.480 431 C N 0.304 119.617 119.300 0.021 0.000 3.171 431 C HA 0.862 5.323 4.460 0.001 0.000 0.308 431 C C -0.642 174.404 174.990 0.093 0.000 1.334 431 C CA -0.890 58.168 59.018 0.066 0.000 1.473 431 C CB 0.779 28.531 27.740 0.021 0.000 1.866 431 C HN 0.873 nan 8.230 nan 0.000 0.465 432 V N 1.975 121.949 119.914 0.101 0.000 2.407 432 V HA 0.718 4.839 4.120 0.001 0.000 0.278 432 V C 0.541 176.671 176.094 0.059 0.000 1.037 432 V CA 0.500 62.856 62.300 0.093 0.000 0.900 432 V CB 1.233 33.105 31.823 0.081 0.000 0.983 432 V HN 1.151 nan 8.190 nan 0.000 0.459 433 T N 4.045 118.636 114.554 0.062 0.000 2.864 433 T HA 0.575 4.926 4.350 0.001 0.000 0.289 433 T C -1.132 173.614 174.700 0.076 0.000 1.082 433 T CA -0.467 61.668 62.100 0.059 0.000 1.009 433 T CB 2.113 71.015 68.868 0.057 0.000 1.234 433 T HN 0.719 nan 8.240 nan 0.000 0.526 434 Q N 0.705 120.560 119.800 0.091 0.000 2.394 434 Q HA 0.659 5.000 4.340 0.001 0.000 0.273 434 Q C -1.290 174.777 176.000 0.112 0.000 1.089 434 Q CA -0.796 55.080 55.803 0.123 0.000 0.812 434 Q CB 2.483 31.341 28.738 0.200 0.000 1.353 434 Q HN 0.684 nan 8.270 nan 0.000 0.438 435 T N 0.229 114.838 114.554 0.091 0.000 2.906 435 T HA 0.503 4.854 4.350 0.001 0.000 0.295 435 T C -1.463 173.257 174.700 0.034 0.000 1.061 435 T CA -0.603 61.538 62.100 0.067 0.000 1.000 435 T CB 1.859 70.756 68.868 0.048 0.000 1.103 435 T HN 0.342 nan 8.240 nan 0.000 0.486 436 V N 1.571 121.483 119.914 -0.004 0.000 2.495 436 V HA 0.679 4.799 4.120 0.001 0.000 0.298 436 V C -1.520 174.418 176.094 -0.260 0.000 1.031 436 V CA -0.608 61.630 62.300 -0.103 0.000 0.871 436 V CB 1.744 33.510 31.823 -0.096 0.000 0.988 436 V HN 0.963 nan 8.190 nan 0.000 0.432 437 D N 4.830 125.092 120.400 -0.230 0.000 2.492 437 D HA 0.411 5.052 4.640 0.001 0.000 0.248 437 D C -0.804 175.374 176.300 -0.204 0.000 1.101 437 D CA -0.328 53.550 54.000 -0.204 0.000 0.840 437 D CB 1.110 41.887 40.800 -0.038 0.000 1.209 437 D HN 0.372 nan 8.370 nan 0.000 0.524 438 F N 2.540 122.546 119.950 0.093 0.000 2.640 438 F HA 0.148 4.676 4.527 0.001 0.000 0.354 438 F C 1.719 177.544 175.800 0.041 0.000 1.213 438 F CA -0.415 57.621 58.000 0.061 0.000 1.314 438 F CB -0.125 38.825 39.000 -0.082 0.000 1.679 438 F HN 0.310 nan 8.300 nan 0.000 0.622 439 S N -0.410 115.386 115.700 0.160 0.000 2.607 439 S HA 0.015 4.486 4.470 0.001 0.000 0.224 439 S C 0.921 175.570 174.600 0.082 0.000 0.969 439 S CA -0.217 58.041 58.200 0.097 0.000 0.927 439 S CB -0.670 62.567 63.200 0.062 0.000 0.772 439 S HN 0.580 nan 8.310 nan 0.000 0.533 440 L N 2.228 123.516 121.223 0.108 0.000 3.954 440 L HA -0.187 4.153 4.340 0.001 0.000 0.462 440 L C -0.624 176.267 176.870 0.036 0.000 1.195 440 L CA 0.776 55.658 54.840 0.070 0.000 0.739 440 L CB -1.551 40.535 42.059 0.046 0.000 1.599 440 L HN 0.584 nan 8.230 nan 0.000 0.838 441 D N -1.507 118.909 120.400 0.027 0.000 2.879 441 D HA 0.234 4.875 4.640 0.001 0.000 0.351 441 D C -1.587 174.699 176.300 -0.022 0.000 1.239 441 D CA -1.101 52.901 54.000 0.002 0.000 0.771 441 D CB 0.571 41.374 40.800 0.006 0.000 1.176 441 D HN 0.160 nan 8.370 nan 0.000 0.496 442 P HA -0.035 nan 4.420 nan 0.000 0.228 442 P C 0.875 178.184 177.300 0.015 0.000 1.166 442 P CA 0.845 63.937 63.100 -0.014 0.000 0.812 442 P CB 0.863 32.544 31.700 -0.030 0.000 0.857 443 T N -1.874 112.684 114.554 0.007 0.000 2.709 443 T HA 0.373 4.724 4.350 0.001 0.000 0.174 443 T C 0.568 175.388 174.700 0.200 0.000 0.774 443 T CA -0.212 61.944 62.100 0.093 0.000 1.309 443 T CB -0.565 68.332 68.868 0.049 0.000 2.586 443 T HN 0.045 nan 8.240 nan 0.000 0.401 444 F N 0.471 120.550 119.950 0.214 0.000 2.639 444 F HA 0.884 5.411 4.527 0.001 0.000 0.339 444 F C -0.957 174.901 175.800 0.097 0.000 1.071 444 F CA -1.126 56.966 58.000 0.154 0.000 0.994 444 F CB 1.446 40.565 39.000 0.198 0.000 1.341 444 F HN 0.283 nan 8.300 nan 0.000 0.498 445 T N 2.093 116.788 114.554 0.236 0.000 2.881 445 T HA 0.546 4.896 4.350 0.001 0.000 0.290 445 T C -0.807 173.972 174.700 0.133 0.000 1.000 445 T CA -0.378 61.791 62.100 0.114 0.000 0.978 445 T CB 1.303 70.203 68.868 0.052 0.000 0.997 445 T HN 0.541 nan 8.240 nan 0.000 0.443 446 I N 4.065 124.678 120.570 0.073 0.000 2.328 446 I HA 0.312 4.483 4.170 0.001 0.000 0.287 446 I C 0.237 176.349 176.117 -0.008 0.000 1.012 446 I CA -0.647 60.639 61.300 -0.025 0.000 1.195 446 I CB 1.031 38.860 38.000 -0.285 0.000 1.350 446 I HN 0.657 nan 8.210 nan 0.000 0.464 447 E N 4.567 124.781 120.200 0.023 0.000 2.183 447 E HA 0.494 4.844 4.350 0.001 0.000 0.271 447 E C -1.058 175.579 176.600 0.062 0.000 0.919 447 E CA -0.829 55.596 56.400 0.040 0.000 0.781 447 E CB 1.789 31.511 29.700 0.036 0.000 1.140 447 E HN 0.277 nan 8.360 nan 0.000 0.402 448 T N 2.496 117.091 114.554 0.068 0.000 2.799 448 T HA 0.428 4.778 4.350 0.001 0.000 0.286 448 T C -0.224 174.514 174.700 0.064 0.000 0.973 448 T CA -0.491 61.656 62.100 0.078 0.000 1.035 448 T CB 1.144 70.060 68.868 0.079 0.000 0.932 448 T HN 0.656 nan 8.240 nan 0.000 0.469 449 T N -0.440 114.153 114.554 0.065 0.000 2.903 449 T HA 0.589 4.940 4.350 0.001 0.000 0.299 449 T C -0.500 174.240 174.700 0.066 0.000 1.093 449 T CA -0.884 61.251 62.100 0.058 0.000 1.002 449 T CB 1.616 70.512 68.868 0.047 0.000 1.127 449 T HN 0.309 nan 8.240 nan 0.000 0.488 450 T N 2.245 116.837 114.554 0.063 0.000 2.743 450 T HA 0.643 4.994 4.350 0.001 0.000 0.292 450 T C 0.310 175.023 174.700 0.023 0.000 0.972 450 T CA -0.494 61.644 62.100 0.064 0.000 0.967 450 T CB 0.515 69.414 68.868 0.053 0.000 0.926 450 T HN 0.948 nan 8.240 nan 0.000 0.459 451 V N 2.032 121.959 119.914 0.022 0.000 3.156 451 V HA 0.814 4.935 4.120 0.001 0.000 0.311 451 V C -3.078 173.013 176.094 -0.005 0.000 1.208 451 V CA -3.353 58.952 62.300 0.008 0.000 1.063 451 V CB 1.496 33.330 31.823 0.019 0.000 1.098 451 V HN 0.409 nan 8.190 nan 0.000 0.452 452 P HA 0.253 nan 4.420 nan 0.000 0.271 452 P C -0.784 176.508 177.300 -0.013 0.000 1.216 452 P CA -0.119 62.973 63.100 -0.014 0.000 0.771 452 P CB 0.279 31.974 31.700 -0.008 0.000 0.864 453 Q N 2.772 122.558 119.800 -0.023 0.000 2.421 453 Q HA 0.138 4.479 4.340 0.001 0.000 0.255 453 Q C -0.125 175.860 176.000 -0.025 0.000 1.013 453 Q CA -0.397 55.390 55.803 -0.027 0.000 0.895 453 Q CB 0.462 29.172 28.738 -0.046 0.000 1.271 453 Q HN 0.444 nan 8.270 nan 0.000 0.460 454 D N 1.237 121.624 120.400 -0.022 0.000 2.466 454 D HA 0.217 4.857 4.640 0.001 0.000 0.262 454 D C 0.551 176.825 176.300 -0.042 0.000 1.177 454 D CA -0.016 53.971 54.000 -0.021 0.000 1.035 454 D CB 0.854 41.653 40.800 -0.001 0.000 1.105 454 D HN 0.641 nan 8.370 nan 0.000 0.551 455 A N 0.430 123.223 122.820 -0.045 0.000 1.892 455 A HA -0.144 4.176 4.320 0.001 0.000 0.218 455 A C 2.440 179.972 177.584 -0.088 0.000 1.188 455 A CA 2.107 54.104 52.037 -0.068 0.000 0.631 455 A CB -1.121 17.843 19.000 -0.060 0.000 0.822 455 A HN 0.423 nan 8.150 nan 0.000 0.447 456 V N -0.108 119.762 119.914 -0.072 0.000 2.252 456 V HA -0.293 3.828 4.120 0.001 0.000 0.249 456 V C 2.895 178.916 176.094 -0.122 0.000 1.056 456 V CA 2.607 64.845 62.300 -0.102 0.000 1.022 456 V CB -0.999 30.806 31.823 -0.030 0.000 0.641 456 V HN 0.742 nan 8.190 nan 0.000 0.445 457 S N -0.605 115.046 115.700 -0.081 0.000 2.370 457 S HA -0.295 4.176 4.470 0.001 0.000 0.226 457 S C 2.225 176.732 174.600 -0.155 0.000 1.033 457 S CA 2.142 60.278 58.200 -0.107 0.000 1.011 457 S CB -0.393 62.757 63.200 -0.084 0.000 0.852 457 S HN 0.544 nan 8.310 nan 0.000 0.457 458 R N 0.078 120.498 120.500 -0.133 0.000 2.081 458 R HA -0.021 4.320 4.340 0.001 0.000 0.235 458 R C 2.504 178.664 176.300 -0.234 0.000 1.131 458 R CA 1.734 57.745 56.100 -0.148 0.000 0.960 458 R CB -0.565 29.665 30.300 -0.118 0.000 0.856 458 R HN 0.442 nan 8.270 nan 0.000 0.436 459 S N 0.421 115.995 115.700 -0.209 0.000 2.368 459 S HA -0.098 4.373 4.470 0.001 0.000 0.224 459 S C 1.801 176.274 174.600 -0.211 0.000 1.029 459 S CA 0.855 58.924 58.200 -0.219 0.000 0.988 459 S CB -0.039 63.058 63.200 -0.172 0.000 0.838 459 S HN 0.342 nan 8.310 nan 0.000 0.462 460 Q N 1.095 120.776 119.800 -0.199 0.000 2.046 460 Q HA 0.040 4.380 4.340 0.001 0.000 0.200 460 Q C 2.328 178.256 176.000 -0.120 0.000 0.975 460 Q CA 1.154 56.867 55.803 -0.150 0.000 0.836 460 Q CB -0.353 28.307 28.738 -0.131 0.000 0.896 460 Q HN 0.490 nan 8.270 nan 0.000 0.428 461 R N 0.311 120.682 120.500 -0.215 0.000 2.081 461 R HA -0.078 4.263 4.340 0.001 0.000 0.235 461 R C 2.416 178.705 176.300 -0.018 0.000 1.131 461 R CA 1.148 57.085 56.100 -0.273 0.000 0.960 461 R CB -0.259 29.685 30.300 -0.593 0.000 0.856 461 R HN 0.159 nan 8.270 nan 0.000 0.436 462 R N 0.486 120.848 120.500 -0.231 0.000 2.081 462 R HA -0.107 4.233 4.340 0.001 0.000 0.235 462 R C 2.020 178.203 176.300 -0.196 0.000 1.131 462 R CA 1.711 57.549 56.100 -0.436 0.000 0.960 462 R CB -0.522 29.237 30.300 -0.902 0.000 0.856 462 R HN 0.301 nan 8.270 nan 0.000 0.436 463 G N 0.401 109.094 108.800 -0.179 0.000 2.653 463 G HA2 -0.183 3.777 3.960 0.001 0.000 0.212 463 G HA3 -0.183 3.777 3.960 0.001 0.000 0.212 463 G C 1.082 175.974 174.900 -0.014 0.000 1.138 463 G CA -0.048 44.965 45.100 -0.146 0.000 0.782 463 G HN 0.195 nan 8.290 nan 0.000 0.535 464 R N -0.336 120.229 120.500 0.109 0.000 2.240 464 R HA 0.098 4.438 4.340 0.001 0.000 0.203 464 R C 1.220 177.656 176.300 0.228 0.000 1.011 464 R CA 0.239 56.478 56.100 0.233 0.000 1.007 464 R CB -0.673 29.854 30.300 0.378 0.000 0.911 464 R HN 0.338 nan 8.270 nan 0.000 0.468 465 T N -2.121 112.513 114.554 0.134 0.000 2.919 465 T HA 0.473 4.823 4.350 0.001 0.000 0.282 465 T C 0.307 175.003 174.700 -0.007 0.000 1.020 465 T CA 0.144 62.317 62.100 0.122 0.000 0.994 465 T CB 1.222 70.184 68.868 0.156 0.000 1.180 465 T HN 0.382 nan 8.240 nan 0.000 0.566 466 G N 2.115 110.920 108.800 0.008 0.000 2.273 466 G HA2 -0.219 3.741 3.960 0.001 0.000 0.280 466 G HA3 -0.219 3.741 3.960 0.001 0.000 0.280 466 G C -0.065 174.827 174.900 -0.014 0.000 1.047 466 G CA 0.271 45.362 45.100 -0.016 0.000 0.869 466 G HN 0.761 nan 8.290 nan 0.000 0.502 467 R N -0.248 120.244 120.500 -0.014 0.000 2.346 467 R HA 0.504 4.844 4.340 0.001 0.000 0.309 467 R C 1.310 177.599 176.300 -0.018 0.000 1.119 467 R CA 0.076 56.164 56.100 -0.020 0.000 1.112 467 R CB 0.849 31.108 30.300 -0.070 0.000 1.132 467 R HN 1.184 nan 8.270 nan 0.000 0.538 468 G N 2.610 111.423 108.800 0.022 0.000 2.141 468 G HA2 -0.314 3.647 3.960 0.001 0.000 0.242 468 G HA3 -0.314 3.647 3.960 0.001 0.000 0.242 468 G C -0.068 174.843 174.900 0.020 0.000 0.982 468 G CA 0.339 45.450 45.100 0.019 0.000 0.662 468 G HN 0.650 nan 8.290 nan 0.000 0.527 469 R N -1.711 118.807 120.500 0.030 0.000 2.828 469 R HA 0.522 4.862 4.340 0.001 0.000 0.280 469 R C 0.311 176.639 176.300 0.046 0.000 1.020 469 R CA -0.703 55.415 56.100 0.030 0.000 0.855 469 R CB 0.026 30.333 30.300 0.012 0.000 1.278 469 R HN 0.670 nan 8.270 nan 0.000 0.495 470 M N 0.765 120.394 119.600 0.049 0.000 2.252 470 M HA 0.565 5.046 4.480 0.001 0.000 0.333 470 M C 0.008 176.346 176.300 0.063 0.000 1.111 470 M CA 0.602 55.940 55.300 0.063 0.000 1.140 470 M CB 0.584 33.218 32.600 0.057 0.000 1.538 470 M HN 0.763 nan 8.290 nan 0.000 0.448 471 G N 2.323 111.169 108.800 0.077 0.000 2.695 471 G HA2 0.720 4.680 3.960 0.001 0.000 0.290 471 G HA3 0.720 4.680 3.960 0.001 0.000 0.290 471 G C -1.531 173.438 174.900 0.115 0.000 1.410 471 G CA -1.076 44.078 45.100 0.090 0.000 0.844 471 G HN 0.785 nan 8.290 nan 0.000 0.478 472 I N 0.038 120.691 120.570 0.138 0.000 2.562 472 I HA 0.419 4.589 4.170 0.001 0.000 0.301 472 I C -1.390 174.861 176.117 0.224 0.000 1.003 472 I CA -0.979 60.415 61.300 0.156 0.000 1.127 472 I CB 2.328 40.396 38.000 0.113 0.000 1.304 472 I HN 0.505 nan 8.210 nan 0.000 0.446 473 Y N 5.675 126.034 120.300 0.098 0.000 2.326 473 Y HA 0.525 5.076 4.550 0.001 0.000 0.329 473 Y C -0.922 175.082 175.900 0.174 0.000 0.973 473 Y CA -0.821 57.356 58.100 0.128 0.000 1.162 473 Y CB 0.942 39.479 38.460 0.127 0.000 1.147 473 Y HN 0.458 nan 8.280 nan 0.000 0.456 474 R N 6.301 126.604 120.500 -0.328 0.000 2.460 474 R HA 0.613 4.953 4.340 0.001 0.000 0.303 474 R C -1.424 174.588 176.300 -0.480 0.000 0.968 474 R CA -0.733 55.149 56.100 -0.364 0.000 0.889 474 R CB 1.477 31.618 30.300 -0.264 0.000 1.123 474 R HN 0.615 nan 8.270 nan 0.000 0.455 475 F N -1.480 118.226 119.950 -0.406 0.000 2.640 475 F HA 0.538 5.065 4.527 0.001 0.000 0.324 475 F C 0.199 175.957 175.800 -0.069 0.000 1.077 475 F CA -1.224 56.612 58.000 -0.273 0.000 0.965 475 F CB 0.395 39.243 39.000 -0.253 0.000 1.351 475 F HN 0.095 nan 8.300 nan 0.000 0.487 476 V N -0.463 119.556 119.914 0.174 0.000 2.436 476 V HA 0.134 4.254 4.120 0.001 0.000 0.240 476 V C 0.454 176.667 176.094 0.198 0.000 1.040 476 V CA 1.300 63.672 62.300 0.119 0.000 1.052 476 V CB 0.031 31.913 31.823 0.098 0.000 0.707 476 V HN 0.890 nan 8.190 nan 0.000 0.469 477 T N 2.550 117.272 114.554 0.280 0.000 2.829 477 T HA 0.475 4.826 4.350 0.001 0.000 0.280 477 T C -2.577 172.277 174.700 0.258 0.000 0.999 477 T CA -0.935 61.308 62.100 0.239 0.000 0.983 477 T CB 2.478 71.407 68.868 0.102 0.000 0.968 477 T HN 0.182 nan 8.240 nan 0.000 0.446 478 P HA 0.500 nan 4.420 nan 0.000 0.282 478 P C 0.553 177.812 177.300 -0.069 0.000 1.287 478 P CA 0.005 63.074 63.100 -0.051 0.000 0.792 478 P CB 0.269 32.016 31.700 0.079 0.000 1.163 479 G N 0.186 108.915 108.800 -0.118 0.000 2.726 479 G HA2 -0.036 3.924 3.960 0.001 0.000 0.261 479 G HA3 -0.036 3.924 3.960 0.001 0.000 0.261 479 G C -0.913 173.949 174.900 -0.063 0.000 1.352 479 G CA 0.652 45.707 45.100 -0.075 0.000 0.906 479 G HN 0.932 nan 8.290 nan 0.000 0.566 480 E N -2.379 117.794 120.200 -0.045 0.000 2.421 480 E HA 0.552 4.902 4.350 0.001 0.000 0.278 480 E C -0.241 176.343 176.600 -0.026 0.000 1.141 480 E CA -0.720 55.658 56.400 -0.036 0.000 0.880 480 E CB 0.082 29.752 29.700 -0.050 0.000 1.381 480 E HN 1.071 nan 8.360 nan 0.000 0.436 481 R N -0.405 120.083 120.500 -0.019 0.000 2.500 481 R HA 0.697 5.037 4.340 0.001 0.000 0.277 481 R C -2.382 173.911 176.300 -0.012 0.000 1.026 481 R CA -1.953 54.140 56.100 -0.011 0.000 1.058 481 R CB -0.009 30.290 30.300 -0.001 0.000 1.078 481 R HN 0.212 nan 8.270 nan 0.000 0.509 482 P HA -0.002 nan 4.420 nan 0.000 0.272 482 P C -0.509 176.793 177.300 0.004 0.000 1.230 482 P CA -0.098 62.997 63.100 -0.008 0.000 0.788 482 P CB 0.998 32.694 31.700 -0.007 0.000 0.949 483 S N -0.180 115.523 115.700 0.005 0.000 2.786 483 S HA 0.732 5.202 4.470 0.001 0.000 0.302 483 S C 1.007 175.628 174.600 0.035 0.000 1.080 483 S CA 0.039 58.256 58.200 0.028 0.000 0.925 483 S CB 0.694 63.910 63.200 0.025 0.000 1.325 483 S HN 0.764 nan 8.310 nan 0.000 0.576 484 G N -0.030 108.809 108.800 0.066 0.000 2.254 484 G HA2 -0.189 3.772 3.960 0.001 0.000 0.225 484 G HA3 -0.189 3.772 3.960 0.001 0.000 0.225 484 G C -0.227 174.724 174.900 0.084 0.000 1.003 484 G CA 0.308 45.448 45.100 0.067 0.000 0.622 484 G HN 0.815 nan 8.290 nan 0.000 0.507 485 M N 0.602 120.250 119.600 0.079 0.000 2.457 485 M HA 0.680 5.160 4.480 0.001 0.000 0.300 485 M C -1.060 175.301 176.300 0.102 0.000 1.141 485 M CA -1.211 54.098 55.300 0.016 0.000 0.901 485 M CB 1.733 34.307 32.600 -0.044 0.000 1.687 485 M HN 0.362 nan 8.290 nan 0.000 0.449 486 F N 0.237 120.210 119.950 0.039 0.000 2.561 486 F HA 0.693 5.220 4.527 0.001 0.000 0.321 486 F C -0.595 175.227 175.800 0.037 0.000 1.065 486 F CA -1.221 56.798 58.000 0.032 0.000 0.934 486 F CB 0.585 39.597 39.000 0.020 0.000 1.215 486 F HN 0.467 nan 8.300 nan 0.000 0.471 487 D N 0.816 121.366 120.400 0.251 0.000 2.399 487 D HA 0.084 4.725 4.640 0.001 0.000 0.241 487 D C 1.330 177.773 176.300 0.239 0.000 1.133 487 D CA 0.460 54.565 54.000 0.175 0.000 0.890 487 D CB 1.691 42.584 40.800 0.155 0.000 1.201 487 D HN 0.715 nan 8.370 nan 0.000 0.432 488 S N 1.558 117.391 115.700 0.221 0.000 2.440 488 S HA -0.215 4.255 4.470 0.001 0.000 0.240 488 S C 1.858 176.670 174.600 0.354 0.000 1.014 488 S CA 1.782 60.209 58.200 0.378 0.000 0.980 488 S CB -0.457 63.135 63.200 0.653 0.000 0.775 488 S HN 0.549 nan 8.310 nan 0.000 0.499 489 S N 0.300 116.141 115.700 0.234 0.000 2.419 489 S HA -0.035 4.435 4.470 0.001 0.000 0.233 489 S C 1.726 176.377 174.600 0.085 0.000 1.016 489 S CA 1.109 59.384 58.200 0.126 0.000 0.974 489 S CB -0.708 62.590 63.200 0.163 0.000 0.786 489 S HN 0.378 nan 8.310 nan 0.000 0.492 490 V N 2.235 122.225 119.914 0.127 0.000 2.358 490 V HA -0.102 4.018 4.120 0.001 0.000 0.246 490 V C 2.545 178.607 176.094 -0.054 0.000 1.047 490 V CA 1.689 64.000 62.300 0.019 0.000 1.035 490 V CB -0.842 30.992 31.823 0.019 0.000 0.658 490 V HN 0.487 nan 8.190 nan 0.000 0.452 491 L N -0.494 120.755 121.223 0.044 0.000 2.017 491 L HA -0.257 4.084 4.340 0.001 0.000 0.208 491 L C 2.751 179.488 176.870 -0.222 0.000 1.073 491 L CA 1.845 56.683 54.840 -0.004 0.000 0.745 491 L CB -0.960 41.248 42.059 0.248 0.000 0.894 491 L HN 0.504 nan 8.230 nan 0.000 0.432 492 C N 0.479 119.381 119.300 -0.664 0.000 2.398 492 C HA -0.233 4.227 4.460 0.001 0.000 0.276 492 C C 2.819 177.683 174.990 -0.209 0.000 1.222 492 C CA 1.643 60.116 59.018 -0.908 0.000 1.746 492 C CB -0.717 26.154 27.740 -1.449 0.000 2.039 492 C HN 0.614 nan 8.230 nan 0.000 0.470 493 E N -0.770 119.369 120.200 -0.101 0.000 2.118 493 E HA -0.220 4.130 4.350 0.001 0.000 0.195 493 E C 2.186 178.630 176.600 -0.260 0.000 0.992 493 E CA 1.871 58.133 56.400 -0.231 0.000 0.804 493 E CB -0.182 29.307 29.700 -0.353 0.000 0.741 493 E HN 0.813 nan 8.360 nan 0.000 0.458 494 C N 0.073 119.204 119.300 -0.282 0.000 2.453 494 C HA -0.116 4.344 4.460 0.001 0.000 0.277 494 C C 2.368 177.099 174.990 -0.431 0.000 1.262 494 C CA 0.500 59.314 59.018 -0.340 0.000 1.718 494 C CB -1.254 26.237 27.740 -0.416 0.000 2.031 494 C HN 0.527 nan 8.230 nan 0.000 0.480 495 Y N 0.951 120.973 120.300 -0.464 0.000 2.145 495 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 495 Y C 2.471 177.840 175.900 -0.885 0.000 1.145 495 Y CA 2.032 59.691 58.100 -0.734 0.000 1.148 495 Y CB -0.663 37.118 38.460 -1.132 0.000 0.981 495 Y HN 0.389 nan 8.280 nan 0.000 0.507 496 D N -0.077 119.904 120.400 -0.698 0.000 2.123 496 D HA -0.205 4.435 4.640 0.001 0.000 0.196 496 D C 2.190 178.421 176.300 -0.115 0.000 0.992 496 D CA 1.403 55.254 54.000 -0.248 0.000 0.833 496 D CB 0.009 40.916 40.800 0.177 0.000 0.954 496 D HN 0.359 nan 8.370 nan 0.000 0.455 497 A N 0.535 123.292 122.820 -0.105 0.000 1.930 497 A HA 0.024 4.344 4.320 0.001 0.000 0.217 497 A C 2.402 179.969 177.584 -0.029 0.000 1.175 497 A CA 1.898 53.947 52.037 0.019 0.000 0.627 497 A CB -1.018 17.992 19.000 0.017 0.000 0.815 497 A HN 0.362 nan 8.150 nan 0.000 0.443 498 G N -0.894 107.872 108.800 -0.056 0.000 2.440 498 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 498 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 498 G C 1.559 176.422 174.900 -0.061 0.000 1.154 498 G CA 1.390 46.490 45.100 -0.001 0.000 0.767 498 G HN 0.516 nan 8.290 nan 0.000 0.552 499 C N 0.425 119.611 119.300 -0.190 0.000 2.475 499 C HA 0.378 4.839 4.460 0.001 0.000 0.279 499 C C 3.443 178.364 174.990 -0.115 0.000 1.322 499 C CA 0.786 59.652 59.018 -0.254 0.000 1.734 499 C CB -0.578 26.725 27.740 -0.727 0.000 2.005 499 C HN 0.549 nan 8.230 nan 0.000 0.495 500 A N -1.570 121.196 122.820 -0.091 0.000 1.984 500 A HA 0.048 4.368 4.320 0.001 0.000 0.214 500 A C 1.622 178.941 177.584 -0.441 0.000 1.173 500 A CA 0.761 52.700 52.037 -0.164 0.000 0.673 500 A CB -0.397 18.483 19.000 -0.201 0.000 0.830 500 A HN 0.749 nan 8.150 nan 0.000 0.453 501 W N -3.118 118.000 121.300 -0.303 0.000 2.968 501 W HA 0.263 4.923 4.660 0.001 0.000 0.253 501 W C 0.762 177.003 176.519 -0.463 0.000 1.150 501 W CA 0.012 57.054 57.345 -0.505 0.000 1.463 501 W CB 0.275 29.168 29.460 -0.945 0.000 0.906 501 W HN 0.270 nan 8.180 nan 0.000 0.650 502 Y N 0.939 121.352 120.300 0.188 0.000 2.607 502 Y HA 0.257 4.807 4.550 0.001 0.000 0.266 502 Y C 0.152 176.071 175.900 0.033 0.000 1.178 502 Y CA -1.122 57.030 58.100 0.086 0.000 1.226 502 Y CB -1.002 37.481 38.460 0.038 0.000 1.144 502 Y HN -0.064 nan 8.280 nan 0.000 0.528 503 E N 0.629 120.903 120.200 0.122 0.000 2.238 503 E HA -0.218 4.133 4.350 0.001 0.000 0.219 503 E C -1.010 175.629 176.600 0.064 0.000 1.275 503 E CA 0.390 56.834 56.400 0.074 0.000 0.714 503 E CB -1.505 28.235 29.700 0.068 0.000 1.154 503 E HN 0.446 nan 8.360 nan 0.000 0.363 504 L N 0.617 121.876 121.223 0.059 0.000 2.322 504 L HA 0.417 4.758 4.340 0.001 0.000 0.281 504 L C 0.973 177.853 176.870 0.017 0.000 1.014 504 L CA -0.877 53.984 54.840 0.035 0.000 0.815 504 L CB 1.552 43.630 42.059 0.032 0.000 1.247 504 L HN 0.100 nan 8.230 nan 0.000 0.421 505 T N -0.784 113.788 114.554 0.031 0.000 2.899 505 T HA 0.228 4.578 4.350 0.001 0.000 0.295 505 T C -1.930 172.816 174.700 0.076 0.000 1.033 505 T CA -1.610 60.517 62.100 0.046 0.000 1.084 505 T CB 1.364 70.264 68.868 0.054 0.000 0.979 505 T HN 0.310 nan 8.240 nan 0.000 0.532 506 P HA -0.166 nan 4.420 nan 0.000 0.216 506 P C 1.720 179.176 177.300 0.260 0.000 1.154 506 P CA 1.867 65.118 63.100 0.251 0.000 0.865 506 P CB -0.281 31.527 31.700 0.179 0.000 0.789 507 A N -0.485 122.427 122.820 0.153 0.000 1.908 507 A HA -0.272 4.048 4.320 0.001 0.000 0.218 507 A C 2.314 179.961 177.584 0.105 0.000 1.181 507 A CA 1.973 54.086 52.037 0.128 0.000 0.627 507 A CB -1.331 17.721 19.000 0.087 0.000 0.818 507 A HN 0.196 nan 8.150 nan 0.000 0.445 508 E N -1.052 119.193 120.200 0.074 0.000 2.072 508 E HA -0.136 4.215 4.350 0.001 0.000 0.191 508 E C 1.982 178.591 176.600 0.015 0.000 0.985 508 E CA 1.510 57.934 56.400 0.039 0.000 0.801 508 E CB -0.099 29.616 29.700 0.025 0.000 0.750 508 E HN 0.571 nan 8.360 nan 0.000 0.452 509 T N -0.100 114.452 114.554 -0.003 0.000 2.788 509 T HA -0.115 4.235 4.350 0.001 0.000 0.268 509 T C 1.991 176.620 174.700 -0.119 0.000 1.044 509 T CA 1.257 63.270 62.100 -0.144 0.000 1.139 509 T CB -0.161 68.484 68.868 -0.370 0.000 0.867 509 T HN 0.071 nan 8.240 nan 0.000 0.454 510 S N 0.801 116.549 115.700 0.079 0.000 2.368 510 S HA -0.080 4.390 4.470 0.001 0.000 0.225 510 S C 2.286 176.942 174.600 0.092 0.000 1.030 510 S CA 0.772 59.069 58.200 0.162 0.000 0.999 510 S CB -0.438 62.910 63.200 0.247 0.000 0.844 510 S HN 0.288 nan 8.310 nan 0.000 0.459 511 V N 2.049 122.004 119.914 0.068 0.000 2.490 511 V HA -0.181 3.940 4.120 0.001 0.000 0.250 511 V C 2.358 178.478 176.094 0.044 0.000 1.061 511 V CA 1.631 63.964 62.300 0.055 0.000 1.064 511 V CB -0.635 31.213 31.823 0.041 0.000 0.670 511 V HN 0.409 nan 8.190 nan 0.000 0.461 512 R N -0.414 120.097 120.500 0.017 0.000 2.075 512 R HA 0.070 4.410 4.340 0.001 0.000 0.226 512 R C 2.260 178.582 176.300 0.037 0.000 1.114 512 R CA 0.970 57.079 56.100 0.015 0.000 0.972 512 R CB -0.323 29.962 30.300 -0.026 0.000 0.869 512 R HN 0.385 nan 8.270 nan 0.000 0.437 513 L N 0.376 121.599 121.223 0.000 0.000 2.141 513 L HA -0.092 4.249 4.340 0.001 0.000 0.209 513 L C 2.603 179.560 176.870 0.144 0.000 1.094 513 L CA 0.858 55.717 54.840 0.032 0.000 0.763 513 L CB -0.270 41.772 42.059 -0.029 0.000 0.908 513 L HN 0.047 nan 8.230 nan 0.000 0.437 514 R N 0.783 121.356 120.500 0.121 0.000 2.081 514 R HA -0.109 4.231 4.340 0.001 0.000 0.235 514 R C 2.270 178.647 176.300 0.129 0.000 1.131 514 R CA 1.678 57.855 56.100 0.128 0.000 0.960 514 R CB -0.689 29.673 30.300 0.104 0.000 0.856 514 R HN 0.305 nan 8.270 nan 0.000 0.436 515 A N -0.770 122.121 122.820 0.117 0.000 1.933 515 A HA -0.203 4.117 4.320 0.001 0.000 0.218 515 A C 2.137 179.800 177.584 0.132 0.000 1.175 515 A CA 1.555 53.655 52.037 0.106 0.000 0.628 515 A CB -0.910 18.144 19.000 0.089 0.000 0.814 515 A HN 0.545 nan 8.150 nan 0.000 0.444 516 Y N 0.002 120.327 120.300 0.042 0.000 2.089 516 Y HA -0.148 4.402 4.550 0.001 0.000 0.282 516 Y C 1.909 177.853 175.900 0.074 0.000 1.139 516 Y CA 1.830 59.959 58.100 0.049 0.000 1.123 516 Y CB -0.398 38.082 38.460 0.033 0.000 0.980 516 Y HN 0.185 nan 8.280 nan 0.000 0.493 517 L N 0.822 122.263 121.223 0.363 0.000 2.261 517 L HA -0.215 4.125 4.340 0.001 0.000 0.216 517 L C 1.583 178.513 176.870 0.100 0.000 1.114 517 L CA 1.720 56.705 54.840 0.243 0.000 0.777 517 L CB -1.108 41.087 42.059 0.225 0.000 0.910 517 L HN 0.356 nan 8.230 nan 0.000 0.440 518 N N -2.072 116.678 118.700 0.082 0.000 2.398 518 N HA 0.005 4.746 4.740 0.001 0.000 0.188 518 N C -0.147 175.378 175.510 0.026 0.000 1.122 518 N CA -0.022 53.059 53.050 0.052 0.000 0.866 518 N CB 0.338 38.861 38.487 0.060 0.000 0.970 518 N HN 0.181 nan 8.380 nan 0.000 0.462 519 T N 2.482 117.030 114.554 -0.009 0.000 2.744 519 T HA 0.289 4.639 4.350 0.001 0.000 0.291 519 T C -2.418 172.267 174.700 -0.025 0.000 0.957 519 T CA -1.275 60.811 62.100 -0.024 0.000 1.002 519 T CB 1.694 70.524 68.868 -0.064 0.000 0.919 519 T HN -0.070 nan 8.240 nan 0.000 0.468 520 P HA 0.363 nan 4.420 nan 0.000 0.271 520 P C 1.015 178.366 177.300 0.085 0.000 1.218 520 P CA 0.408 63.528 63.100 0.033 0.000 0.780 520 P CB 0.471 32.192 31.700 0.034 0.000 0.901 521 G N 0.483 109.292 108.800 0.015 0.000 2.176 521 G HA2 -0.181 3.780 3.960 0.001 0.000 0.232 521 G HA3 -0.181 3.780 3.960 0.001 0.000 0.232 521 G C -0.154 174.798 174.900 0.087 0.000 0.986 521 G CA -0.355 44.736 45.100 -0.015 0.000 0.643 521 G HN 0.432 nan 8.290 nan 0.000 0.522 522 L N 0.176 121.411 121.223 0.019 0.000 2.298 522 L HA 0.591 4.932 4.340 0.001 0.000 0.268 522 L C -2.018 174.886 176.870 0.056 0.000 1.010 522 L CA -2.574 52.248 54.840 -0.029 0.000 0.812 522 L CB 1.474 43.322 42.059 -0.352 0.000 1.331 522 L HN -0.173 nan 8.230 nan 0.000 0.450 523 P HA 0.055 nan 4.420 nan 0.000 0.268 523 P C -0.921 176.586 177.300 0.345 0.000 1.204 523 P CA -0.172 63.122 63.100 0.322 0.000 0.768 523 P CB 0.759 32.763 31.700 0.506 0.000 0.842 524 V N 1.540 121.516 119.914 0.104 0.000 2.973 524 V HA 0.792 4.912 4.120 0.001 0.000 0.314 524 V C -0.277 175.548 176.094 -0.448 0.000 1.066 524 V CA -0.695 61.567 62.300 -0.063 0.000 1.021 524 V CB 1.576 33.365 31.823 -0.057 0.000 1.076 524 V HN 0.822 nan 8.190 nan 0.000 0.462 525 C N 1.990 121.016 119.300 -0.456 0.000 3.284 525 C HA 0.520 4.981 4.460 0.001 0.000 0.338 525 C C -0.433 174.360 174.990 -0.327 0.000 1.237 525 C CA -0.374 58.254 59.018 -0.650 0.000 1.276 525 C CB 1.424 28.359 27.740 -1.341 0.000 1.601 525 C HN 1.141 nan 8.230 nan 0.000 0.494 526 Q N 2.348 121.953 119.800 -0.325 0.000 2.283 526 Q HA 0.133 4.473 4.340 0.001 0.000 0.301 526 Q C -0.110 175.701 176.000 -0.314 0.000 1.063 526 Q CA 1.111 56.697 55.803 -0.362 0.000 0.952 526 Q CB 0.392 28.735 28.738 -0.659 0.000 1.166 526 Q HN 0.621 nan 8.270 nan 0.000 0.381 527 D N 2.364 122.688 120.400 -0.126 0.000 2.455 527 D HA -0.017 4.623 4.640 0.001 0.000 0.234 527 D C -0.435 175.993 176.300 0.214 0.000 1.224 527 D CA 0.337 54.367 54.000 0.050 0.000 0.999 527 D CB -0.084 40.761 40.800 0.075 0.000 1.072 527 D HN 0.609 nan 8.370 nan 0.000 0.514 528 H N 2.953 122.149 119.070 0.210 0.000 2.486 528 H HA 0.165 4.721 4.556 0.001 0.000 0.284 528 H C 1.692 177.228 175.328 0.348 0.000 1.103 528 H CA -0.375 55.814 56.048 0.236 0.000 1.089 528 H CB 0.922 30.865 29.762 0.302 0.000 1.603 528 H HN 0.274 nan 8.280 nan 0.000 0.557 529 L N 0.386 121.867 121.223 0.430 0.000 1.971 529 L HA -0.221 4.119 4.340 0.001 0.000 0.215 529 L C 2.397 179.425 176.870 0.263 0.000 1.072 529 L CA 1.316 56.408 54.840 0.421 0.000 0.758 529 L CB -0.299 41.960 42.059 0.333 0.000 0.889 529 L HN 0.395 nan 8.230 nan 0.000 0.433 530 E N -0.056 120.255 120.200 0.184 0.000 2.065 530 E HA -0.280 4.070 4.350 0.001 0.000 0.201 530 E C 1.973 178.586 176.600 0.022 0.000 1.016 530 E CA 1.772 58.228 56.400 0.094 0.000 0.818 530 E CB -0.483 29.264 29.700 0.079 0.000 0.749 530 E HN 0.384 nan 8.360 nan 0.000 0.453 531 F N 0.065 119.941 119.950 -0.124 0.000 2.026 531 F HA -0.230 4.297 4.527 0.001 0.000 0.296 531 F C 2.229 177.863 175.800 -0.278 0.000 1.133 531 F CA 1.872 59.690 58.000 -0.303 0.000 1.188 531 F CB -0.931 37.733 39.000 -0.560 0.000 0.968 531 F HN 0.040 nan 8.300 nan 0.000 0.476 532 W N 0.944 122.061 121.300 -0.305 0.000 2.342 532 W HA -0.195 4.466 4.660 0.000 0.000 0.297 532 W C 2.670 178.790 176.519 -0.666 0.000 1.213 532 W CA 1.407 58.470 57.345 -0.470 0.000 1.251 532 W CB -0.585 28.791 29.460 -0.140 0.000 1.136 532 W HN 0.236 nan 8.180 nan 0.000 0.526 533 E N 0.712 120.615 120.200 -0.494 0.000 2.051 533 E HA -0.253 4.097 4.350 0.001 0.000 0.192 533 E C 2.253 178.765 176.600 -0.146 0.000 0.991 533 E CA 2.205 58.353 56.400 -0.420 0.000 0.799 533 E CB -0.325 29.307 29.700 -0.113 0.000 0.748 533 E HN 0.204 nan 8.360 nan 0.000 0.449 534 S N -0.157 115.452 115.700 -0.152 0.000 2.399 534 S HA -0.113 4.357 4.470 0.001 0.000 0.231 534 S C 2.073 176.650 174.600 -0.038 0.000 1.022 534 S CA 1.103 59.265 58.200 -0.064 0.000 0.983 534 S CB -0.407 62.725 63.200 -0.113 0.000 0.803 534 S HN 0.164 nan 8.310 nan 0.000 0.480 535 V N 1.036 120.801 119.914 -0.249 0.000 2.237 535 V HA -0.097 4.023 4.120 0.001 0.000 0.245 535 V C 2.252 178.336 176.094 -0.016 0.000 1.046 535 V CA 1.983 64.173 62.300 -0.184 0.000 1.007 535 V CB -1.028 30.585 31.823 -0.350 0.000 0.638 535 V HN 0.470 nan 8.190 nan 0.000 0.445 536 F N 0.644 120.575 119.950 -0.033 0.000 2.269 536 F HA -0.150 4.378 4.527 0.000 0.000 0.301 536 F C 2.552 178.342 175.800 -0.016 0.000 1.082 536 F CA 1.688 59.678 58.000 -0.016 0.000 1.360 536 F CB -1.090 37.874 39.000 -0.059 0.000 1.041 536 F HN 0.100 nan 8.300 nan 0.000 0.512 537 T N -0.847 113.799 114.554 0.154 0.000 2.849 537 T HA -0.142 4.208 4.350 0.001 0.000 0.270 537 T C 2.294 177.018 174.700 0.040 0.000 1.066 537 T CA 1.310 63.470 62.100 0.101 0.000 1.130 537 T CB -0.746 68.178 68.868 0.094 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.095 109.921 108.800 0.044 0.000 2.494 538 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 538 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 538 G C 0.596 175.433 174.900 -0.104 0.000 1.140 538 G CA -0.190 44.828 45.100 -0.136 0.000 0.801 538 G HN 0.466 nan 8.290 nan 0.000 0.536 539 L N 3.298 124.427 121.223 -0.157 0.000 2.415 539 L HA 0.257 4.597 4.340 0.001 0.000 0.269 539 L C 0.609 177.366 176.870 -0.187 0.000 1.244 539 L CA -0.404 54.093 54.840 -0.571 0.000 1.113 539 L CB -0.719 40.923 42.059 -0.696 0.000 1.352 539 L HN 0.108 nan 8.230 nan 0.000 0.433 540 T N -2.990 111.622 114.554 0.096 0.000 2.950 540 T HA 0.406 4.756 4.350 0.001 0.000 0.288 540 T C 0.213 175.235 174.700 0.535 0.000 1.035 540 T CA -0.666 61.621 62.100 0.312 0.000 1.028 540 T CB 1.374 70.384 68.868 0.237 0.000 1.109 540 T HN 0.545 nan 8.240 nan 0.000 0.514 541 H N -1.152 118.066 119.070 0.246 0.000 2.756 541 H HA -0.114 4.443 4.556 0.000 0.000 0.315 541 H C 0.023 175.475 175.328 0.207 0.000 1.210 541 H CA 0.390 56.551 56.048 0.188 0.000 1.150 541 H CB -1.803 28.038 29.762 0.131 0.000 1.463 541 H HN 0.800 nan 8.280 nan 0.000 0.427 542 I N 0.189 120.954 120.570 0.325 0.000 2.779 542 I HA 0.027 4.198 4.170 0.001 0.000 0.285 542 I C 0.744 176.881 176.117 0.034 0.000 1.134 542 I CA -0.202 61.219 61.300 0.202 0.000 1.398 542 I CB 0.559 38.634 38.000 0.125 0.000 1.404 542 I HN 0.267 nan 8.210 nan 0.000 0.587 543 D N 5.432 125.809 120.400 -0.037 0.000 2.339 543 D HA 0.173 4.814 4.640 0.001 0.000 0.256 543 D C 0.757 177.000 176.300 -0.096 0.000 1.214 543 D CA 0.237 54.145 54.000 -0.154 0.000 0.877 543 D CB 1.639 42.158 40.800 -0.468 0.000 1.111 543 D HN 0.615 nan 8.370 nan 0.000 0.478 544 A N 4.285 127.062 122.820 -0.071 0.000 1.940 544 A HA -0.264 4.056 4.320 0.001 0.000 0.219 544 A C 1.951 179.536 177.584 0.002 0.000 1.176 544 A CA 1.884 53.904 52.037 -0.028 0.000 0.631 544 A CB -0.834 18.153 19.000 -0.022 0.000 0.814 544 A HN 0.833 nan 8.150 nan 0.000 0.446 545 H N -1.262 117.730 119.070 -0.129 0.000 2.387 545 H HA -0.065 4.491 4.556 0.001 0.000 0.299 545 H C 1.630 177.014 175.328 0.094 0.000 1.090 545 H CA 1.909 57.914 56.048 -0.071 0.000 1.332 545 H CB -0.364 29.303 29.762 -0.158 0.000 1.386 545 H HN 0.576 nan 8.280 nan 0.000 0.516 546 F N -0.768 119.128 119.950 -0.090 0.000 2.163 546 F HA -0.127 4.401 4.527 0.001 0.000 0.297 546 F C 2.603 178.323 175.800 -0.134 0.000 1.094 546 F CA 0.223 58.148 58.000 -0.125 0.000 1.290 546 F CB -0.088 38.883 39.000 -0.049 0.000 1.017 546 F HN 0.157 nan 8.300 nan 0.000 0.483 547 L N -0.409 120.859 121.223 0.074 0.000 1.989 547 L HA -0.287 4.053 4.340 0.001 0.000 0.211 547 L C 2.746 179.557 176.870 -0.099 0.000 1.071 547 L CA 1.609 56.424 54.840 -0.041 0.000 0.749 547 L CB -0.520 41.496 42.059 -0.070 0.000 0.890 547 L HN 0.137 nan 8.230 nan 0.000 0.431 548 S N -0.781 114.863 115.700 -0.093 0.000 2.374 548 S HA -0.295 4.175 4.470 0.001 0.000 0.227 548 S C 1.848 176.386 174.600 -0.104 0.000 1.037 548 S CA 1.803 59.935 58.200 -0.113 0.000 1.024 548 S CB -0.129 63.033 63.200 -0.063 0.000 0.861 548 S HN 0.514 nan 8.310 nan 0.000 0.456 549 Q N -0.369 119.367 119.800 -0.106 0.000 2.119 549 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 549 Q C 2.435 178.398 176.000 -0.061 0.000 0.972 549 Q CA 1.839 57.588 55.803 -0.090 0.000 0.847 549 Q CB -0.353 28.317 28.738 -0.114 0.000 0.903 549 Q HN 0.867 nan 8.270 nan 0.000 0.433 550 T N -1.434 113.082 114.554 -0.063 0.000 2.951 550 T HA -0.028 4.323 4.350 0.001 0.000 0.268 550 T C 1.577 176.263 174.700 -0.024 0.000 1.073 550 T CA 0.626 62.694 62.100 -0.053 0.000 1.134 550 T CB 0.038 68.875 68.868 -0.052 0.000 0.884 550 T HN 0.115 nan 8.240 nan 0.000 0.479 551 K N 1.126 121.481 120.400 -0.075 0.000 2.031 551 K HA -0.005 4.315 4.320 0.001 0.000 0.205 551 K C 2.611 179.287 176.600 0.127 0.000 1.049 551 K CA 1.263 57.519 56.287 -0.051 0.000 0.939 551 K CB -0.196 32.003 32.500 -0.502 0.000 0.717 551 K HN 0.436 nan 8.250 nan 0.000 0.438 552 Q N 0.005 119.835 119.800 0.051 0.000 2.369 552 Q HA -0.011 4.330 4.340 0.001 0.000 0.206 552 Q C 1.658 177.696 176.000 0.063 0.000 0.963 552 Q CA 0.807 56.660 55.803 0.082 0.000 0.894 552 Q CB 0.134 28.898 28.738 0.043 0.000 0.965 552 Q HN 0.289 nan 8.270 nan 0.000 0.475 553 A N -0.251 122.592 122.820 0.038 0.000 2.218 553 A HA 0.292 4.613 4.320 0.001 0.000 0.209 553 A C 1.551 179.153 177.584 0.030 0.000 1.168 553 A CA 0.713 52.761 52.037 0.019 0.000 0.804 553 A CB -0.163 18.828 19.000 -0.015 0.000 0.834 553 A HN 0.410 nan 8.150 nan 0.000 0.482 554 G N -0.119 108.723 108.800 0.069 0.000 2.148 554 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 554 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 554 G C -0.290 174.635 174.900 0.041 0.000 0.981 554 G CA 0.204 45.345 45.100 0.068 0.000 0.670 554 G HN 0.478 nan 8.290 nan 0.000 0.528 555 D N 0.908 121.325 120.400 0.029 0.000 2.449 555 D HA 0.131 4.771 4.640 0.001 0.000 0.236 555 D C 0.837 177.159 176.300 0.037 0.000 1.149 555 D CA 0.172 54.175 54.000 0.006 0.000 0.878 555 D CB 0.375 41.154 40.800 -0.036 0.000 1.198 555 D HN 0.261 nan 8.370 nan 0.000 0.446 556 N N 1.010 119.737 118.700 0.045 0.000 2.525 556 N HA 0.093 4.833 4.740 0.001 0.000 0.271 556 N C 0.156 175.765 175.510 0.165 0.000 1.194 556 N CA -0.204 52.859 53.050 0.021 0.000 0.964 556 N CB 0.276 38.830 38.487 0.112 0.000 1.126 556 N HN 0.343 nan 8.380 nan 0.000 0.452 557 F N -1.091 118.899 119.950 0.067 0.000 2.891 557 F HA -0.162 4.366 4.527 0.001 0.000 0.272 557 F C -1.121 174.751 175.800 0.121 0.000 1.004 557 F CA -0.387 57.676 58.000 0.106 0.000 0.938 557 F CB -1.387 37.663 39.000 0.083 0.000 0.939 557 F HN 0.515 nan 8.300 nan 0.000 0.833 558 P HA -0.261 nan 4.420 nan 0.000 0.218 558 P C 1.596 179.003 177.300 0.178 0.000 1.148 558 P CA 1.780 64.960 63.100 0.133 0.000 0.822 558 P CB 0.018 31.756 31.700 0.063 0.000 0.784 559 Y N 0.908 121.306 120.300 0.163 0.000 2.133 559 Y HA -0.139 4.411 4.550 0.001 0.000 0.287 559 Y C 2.590 178.687 175.900 0.328 0.000 1.134 559 Y CA 1.492 59.731 58.100 0.232 0.000 1.133 559 Y CB -0.965 37.666 38.460 0.287 0.000 0.987 559 Y HN -0.271 nan 8.280 nan 0.000 0.502 560 L N -1.336 120.203 121.223 0.526 0.000 2.042 560 L HA -0.248 4.092 4.340 0.001 0.000 0.210 560 L C 2.295 179.416 176.870 0.418 0.000 1.076 560 L CA 1.182 56.269 54.840 0.412 0.000 0.749 560 L CB -0.969 41.154 42.059 0.108 0.000 0.893 560 L HN 0.130 nan 8.230 nan 0.000 0.432 561 V N 0.376 120.458 119.914 0.279 0.000 2.233 561 V HA -0.328 3.792 4.120 0.001 0.000 0.247 561 V C 2.808 179.038 176.094 0.225 0.000 1.050 561 V CA 2.037 64.441 62.300 0.173 0.000 1.010 561 V CB -0.945 30.822 31.823 -0.094 0.000 0.637 561 V HN 0.500 nan 8.190 nan 0.000 0.444 562 A N -1.452 121.441 122.820 0.122 0.000 1.940 562 A HA -0.277 4.043 4.320 0.001 0.000 0.219 562 A C 2.148 179.808 177.584 0.127 0.000 1.176 562 A CA 2.093 54.187 52.037 0.096 0.000 0.631 562 A CB -0.785 18.236 19.000 0.035 0.000 0.814 562 A HN 0.628 nan 8.150 nan 0.000 0.446 563 Y N 0.198 120.507 120.300 0.015 0.000 2.181 563 Y HA -0.227 4.323 4.550 0.001 0.000 0.288 563 Y C 2.619 178.563 175.900 0.072 0.000 1.146 563 Y CA 2.245 60.361 58.100 0.026 0.000 1.164 563 Y CB -0.356 38.144 38.460 0.067 0.000 0.982 563 Y HN 0.467 nan 8.280 nan 0.000 0.515 564 Q N 0.272 120.177 119.800 0.176 0.000 2.124 564 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 564 Q C 2.182 178.104 176.000 -0.129 0.000 0.977 564 Q CA 1.871 57.660 55.803 -0.024 0.000 0.850 564 Q CB -0.555 28.265 28.738 0.136 0.000 0.901 564 Q HN 0.456 nan 8.270 nan 0.000 0.429 565 A N -0.644 122.187 122.820 0.018 0.000 1.898 565 A HA -0.153 4.167 4.320 0.001 0.000 0.216 565 A C 2.301 179.873 177.584 -0.020 0.000 1.181 565 A CA 1.845 53.803 52.037 -0.131 0.000 0.620 565 A CB -1.035 17.761 19.000 -0.340 0.000 0.819 565 A HN 0.491 nan 8.150 nan 0.000 0.442 566 T N -0.287 114.323 114.554 0.093 0.000 2.708 566 T HA -0.130 4.220 4.350 0.001 0.000 0.266 566 T C 1.899 176.534 174.700 -0.109 0.000 1.037 566 T CA 1.668 63.821 62.100 0.088 0.000 1.146 566 T CB -0.457 68.301 68.868 -0.182 0.000 0.865 566 T HN 0.145 nan 8.240 nan 0.000 0.435 567 V N 0.948 120.676 119.914 -0.310 0.000 2.287 567 V HA -0.228 3.892 4.120 0.001 0.000 0.248 567 V C 2.854 178.824 176.094 -0.207 0.000 1.053 567 V CA 1.487 63.594 62.300 -0.322 0.000 1.027 567 V CB -0.806 30.691 31.823 -0.543 0.000 0.646 567 V HN 0.627 nan 8.190 nan 0.000 0.447 568 C N 0.100 119.267 119.300 -0.222 0.000 2.413 568 C HA -0.168 4.292 4.460 0.001 0.000 0.278 568 C C 3.115 178.055 174.990 -0.084 0.000 1.224 568 C CA 0.979 59.879 59.018 -0.198 0.000 1.732 568 C CB -1.437 26.133 27.740 -0.284 0.000 2.050 568 C HN 0.645 nan 8.230 nan 0.000 0.463 569 A N 0.499 123.323 122.820 0.005 0.000 1.892 569 A HA -0.247 4.074 4.320 0.001 0.000 0.218 569 A C 2.176 179.790 177.584 0.050 0.000 1.188 569 A CA 1.819 53.912 52.037 0.094 0.000 0.631 569 A CB -0.624 18.542 19.000 0.276 0.000 0.822 569 A HN 0.705 nan 8.150 nan 0.000 0.447 570 R N -0.874 119.641 120.500 0.024 0.000 2.193 570 R HA 0.006 4.347 4.340 0.001 0.000 0.229 570 R C 1.761 178.070 176.300 0.015 0.000 1.110 570 R CA 0.930 57.041 56.100 0.018 0.000 0.988 570 R CB -0.262 30.046 30.300 0.013 0.000 0.871 570 R HN 0.501 nan 8.270 nan 0.000 0.458 571 A N 0.166 122.983 122.820 -0.005 0.000 2.348 571 A HA 0.050 4.370 4.320 0.001 0.000 0.224 571 A C 0.263 177.814 177.584 -0.055 0.000 1.227 571 A CA -0.251 51.773 52.037 -0.021 0.000 0.885 571 A CB 0.242 19.228 19.000 -0.024 0.000 0.933 571 A HN 0.291 nan 8.150 nan 0.000 0.506 572 Q N -1.606 118.184 119.800 -0.017 0.000 2.461 572 Q HA -0.239 4.101 4.340 0.001 0.000 0.273 572 Q C 0.273 176.224 176.000 -0.081 0.000 1.163 572 Q CA 0.418 56.229 55.803 0.012 0.000 0.929 572 Q CB -2.085 26.708 28.738 0.091 0.000 1.334 572 Q HN 0.907 nan 8.270 nan 0.000 0.499 573 A N 0.749 123.499 122.820 -0.118 0.000 2.320 573 A HA 0.833 5.154 4.320 0.001 0.000 0.334 573 A C -2.258 175.230 177.584 -0.161 0.000 1.147 573 A CA -1.448 50.485 52.037 -0.174 0.000 0.820 573 A CB 0.984 19.863 19.000 -0.201 0.000 1.218 573 A HN 0.027 nan 8.150 nan 0.000 0.482 574 P HA 0.337 nan 4.420 nan 0.000 0.276 574 P C -2.754 174.213 177.300 -0.554 0.000 1.252 574 P CA -1.434 61.493 63.100 -0.289 0.000 0.802 574 P CB 0.464 32.074 31.700 -0.149 0.000 1.035 575 P HA 0.204 nan 4.420 nan 0.000 0.275 575 P C -2.021 174.637 177.300 -1.070 0.000 1.266 575 P CA -1.647 60.775 63.100 -1.132 0.000 0.793 575 P CB -0.703 30.196 31.700 -1.334 0.000 1.074 576 P HA -0.142 nan 4.420 nan 0.000 0.217 576 P C 0.636 177.658 177.300 -0.464 0.000 1.148 576 P CA 1.863 64.571 63.100 -0.653 0.000 0.834 576 P CB -0.008 31.395 31.700 -0.494 0.000 0.783 577 S N -4.123 111.246 115.700 -0.552 0.000 2.757 577 S HA 0.368 4.838 4.470 0.001 0.000 0.285 577 S C -1.447 172.952 174.600 -0.333 0.000 1.196 577 S CA -0.890 57.150 58.200 -0.267 0.000 0.856 577 S CB 0.053 63.276 63.200 0.037 0.000 1.212 577 S HN 0.016 nan 8.310 nan 0.000 0.516 578 W N 1.689 123.053 121.300 0.108 0.000 2.390 578 W HA 0.336 4.996 4.660 0.000 0.000 0.397 578 W C -0.170 176.429 176.519 0.134 0.000 0.839 578 W CA -0.408 57.008 57.345 0.118 0.000 2.576 578 W CB 0.227 29.719 29.460 0.053 0.000 1.346 578 W HN 0.873 nan 8.180 nan 0.000 0.708 579 D N -1.499 119.107 120.400 0.343 0.000 2.432 579 D HA 0.041 4.682 4.640 0.001 0.000 0.258 579 D C 1.587 177.971 176.300 0.139 0.000 1.146 579 D CA -0.215 53.908 54.000 0.206 0.000 1.015 579 D CB 0.979 41.859 40.800 0.135 0.000 1.107 579 D HN -0.159 nan 8.370 nan 0.000 0.529 580 Q N 0.114 119.948 119.800 0.058 0.000 2.142 580 Q HA -0.302 4.038 4.340 0.001 0.000 0.213 580 Q C 1.931 177.878 176.000 -0.089 0.000 1.004 580 Q CA 1.755 57.561 55.803 0.005 0.000 0.883 580 Q CB -0.688 28.040 28.738 -0.017 0.000 0.939 580 Q HN 0.757 nan 8.270 nan 0.000 0.413 581 M N -1.130 118.330 119.600 -0.232 0.000 2.192 581 M HA -0.207 4.273 4.480 0.001 0.000 0.259 581 M C 0.501 176.380 176.300 -0.701 0.000 1.071 581 M CA 1.750 56.725 55.300 -0.541 0.000 1.082 581 M CB -0.071 32.055 32.600 -0.790 0.000 1.373 581 M HN 0.264 nan 8.290 nan 0.000 0.408 582 W N 0.110 121.383 121.300 -0.046 0.000 3.102 582 W HA 0.194 4.855 4.660 0.000 0.000 0.401 582 W C 1.656 178.161 176.519 -0.024 0.000 1.070 582 W CA -0.447 56.836 57.345 -0.103 0.000 1.921 582 W CB -0.089 29.246 29.460 -0.208 0.000 1.118 582 W HN 0.211 nan 8.180 nan 0.000 0.647 583 K N 0.376 120.860 120.400 0.140 0.000 2.160 583 K HA -0.258 4.062 4.320 0.001 0.000 0.206 583 K C 1.749 178.419 176.600 0.116 0.000 1.047 583 K CA 1.984 58.363 56.287 0.154 0.000 0.930 583 K CB -1.214 31.334 32.500 0.081 0.000 0.720 583 K HN 0.318 nan 8.250 nan 0.000 0.450 584 C N -0.266 119.045 119.300 0.019 0.000 2.421 584 C HA 0.137 4.598 4.460 0.001 0.000 0.296 584 C C 1.944 176.911 174.990 -0.038 0.000 1.470 584 C CA -0.107 58.888 59.018 -0.039 0.000 1.779 584 C CB -1.319 26.306 27.740 -0.192 0.000 1.715 584 C HN 0.517 nan 8.230 nan 0.000 0.564 585 L N -0.256 120.988 121.223 0.034 0.000 2.638 585 L HA 0.226 4.566 4.340 0.001 0.000 0.232 585 L C 2.570 179.642 176.870 0.336 0.000 1.099 585 L CA -0.074 54.836 54.840 0.116 0.000 0.883 585 L CB -0.468 41.593 42.059 0.004 0.000 1.136 585 L HN 0.206 nan 8.230 nan 0.000 0.492 586 I N 1.392 122.189 120.570 0.379 0.000 2.236 586 I HA -0.340 3.830 4.170 0.001 0.000 0.249 586 I C 2.497 178.676 176.117 0.103 0.000 1.102 586 I CA 1.720 63.156 61.300 0.228 0.000 1.365 586 I CB -0.391 37.676 38.000 0.111 0.000 1.051 586 I HN 0.407 nan 8.210 nan 0.000 0.420 587 R N 0.387 120.970 120.500 0.138 0.000 2.249 587 R HA -0.159 4.181 4.340 0.001 0.000 0.230 587 R C 1.490 177.861 176.300 0.118 0.000 1.121 587 R CA 1.272 57.441 56.100 0.114 0.000 0.997 587 R CB -0.053 30.336 30.300 0.148 0.000 0.867 587 R HN 0.382 nan 8.270 nan 0.000 0.465 588 L N 0.052 121.373 121.223 0.162 0.000 2.693 588 L HA 0.210 4.550 4.340 0.001 0.000 0.235 588 L C 1.864 178.825 176.870 0.152 0.000 1.127 588 L CA 0.370 55.303 54.840 0.155 0.000 0.914 588 L CB 0.007 42.179 42.059 0.187 0.000 1.193 588 L HN 0.009 nan 8.230 nan 0.000 0.502 589 K N 1.216 121.702 120.400 0.144 0.000 2.117 589 K HA -0.251 4.069 4.320 0.001 0.000 0.215 589 K C -0.610 176.030 176.600 0.067 0.000 1.053 589 K CA 2.317 58.655 56.287 0.085 0.000 0.935 589 K CB -0.841 31.522 32.500 -0.229 0.000 0.719 589 K HN 0.211 nan 8.250 nan 0.000 0.460 590 P HA -0.127 nan 4.420 nan 0.000 0.219 590 P C 0.954 178.283 177.300 0.048 0.000 1.146 590 P CA 1.832 64.946 63.100 0.022 0.000 0.808 590 P CB 0.009 31.713 31.700 0.006 0.000 0.779 591 T N -4.477 110.127 114.554 0.083 0.000 3.040 591 T HA 0.138 4.488 4.350 0.001 0.000 0.252 591 T C 0.771 175.593 174.700 0.202 0.000 1.064 591 T CA -0.024 62.136 62.100 0.101 0.000 1.110 591 T CB -0.807 68.118 68.868 0.094 0.000 0.921 591 T HN -0.091 nan 8.240 nan 0.000 0.480 592 L N 4.115 125.462 121.223 0.206 0.000 2.453 592 L HA 0.399 4.740 4.340 0.001 0.000 0.272 592 L C 0.473 177.510 176.870 0.278 0.000 1.182 592 L CA -0.370 54.600 54.840 0.218 0.000 0.858 592 L CB 0.041 42.214 42.059 0.190 0.000 1.120 592 L HN 0.566 nan 8.230 nan 0.000 0.474 593 H N 1.412 120.507 119.070 0.041 0.000 3.037 593 H HA 0.633 5.190 4.556 0.001 0.000 0.336 593 H C -0.164 175.166 175.328 0.004 0.000 1.323 593 H CA -0.373 55.694 56.048 0.031 0.000 1.159 593 H CB 1.072 30.850 29.762 0.026 0.000 1.882 593 H HN 0.783 nan 8.280 nan 0.000 0.535 594 G N 0.840 109.600 108.800 -0.066 0.000 2.627 594 G HA2 -0.107 3.853 3.960 0.001 0.000 0.214 594 G HA3 -0.107 3.853 3.960 0.001 0.000 0.214 594 G C -3.018 171.815 174.900 -0.112 0.000 1.331 594 G CA -0.498 44.528 45.100 -0.122 0.000 0.891 594 G HN 0.755 nan 8.290 nan 0.000 0.539 595 P HA 0.419 nan 4.420 nan 0.000 0.276 595 P C -0.159 177.045 177.300 -0.160 0.000 1.244 595 P CA 0.045 63.075 63.100 -0.116 0.000 0.801 595 P CB 0.916 32.561 31.700 -0.091 0.000 1.006 596 T N 2.934 117.375 114.554 -0.188 0.000 2.817 596 T HA 0.289 4.639 4.350 0.001 0.000 0.293 596 T C -2.182 172.384 174.700 -0.223 0.000 0.964 596 T CA -1.090 60.859 62.100 -0.252 0.000 1.085 596 T CB 0.012 68.683 68.868 -0.329 0.000 0.921 596 T HN 0.266 nan 8.240 nan 0.000 0.502 597 P HA 0.222 nan 4.420 nan 0.000 0.238 597 P C -0.392 176.735 177.300 -0.289 0.000 1.794 597 P CA -0.614 62.366 63.100 -0.200 0.000 1.088 597 P CB -0.163 31.423 31.700 -0.191 0.000 1.923 598 L N 2.659 123.727 121.223 -0.258 0.000 2.562 598 L HA -0.012 4.328 4.340 0.001 0.000 0.271 598 L C 0.920 177.582 176.870 -0.347 0.000 1.167 598 L CA 0.768 55.427 54.840 -0.301 0.000 0.917 598 L CB -0.180 41.748 42.059 -0.219 0.000 1.187 598 L HN 0.283 nan 8.230 nan 0.000 0.482 599 L N 5.845 126.727 121.223 -0.569 0.000 2.298 599 L HA 0.124 4.465 4.340 0.001 0.000 0.209 599 L C -0.472 175.937 176.870 -0.768 0.000 1.084 599 L CA 0.060 54.443 54.840 -0.762 0.000 0.816 599 L CB -0.278 41.035 42.059 -1.242 0.000 0.967 599 L HN 0.713 nan 8.230 nan 0.000 0.460 600 Y N -3.043 117.102 120.300 -0.260 0.000 2.814 600 Y HA 0.466 5.016 4.550 0.001 0.000 0.348 600 Y C -0.860 174.880 175.900 -0.267 0.000 1.245 600 Y CA -2.238 55.587 58.100 -0.458 0.000 1.086 600 Y CB 0.440 38.323 38.460 -0.963 0.000 1.373 600 Y HN -0.241 nan 8.280 nan 0.000 0.451 601 R N 1.106 121.608 120.500 0.003 0.000 2.265 601 R HA 0.615 4.956 4.340 0.001 0.000 0.328 601 R C -0.278 176.071 176.300 0.082 0.000 0.969 601 R CA -0.468 55.664 56.100 0.054 0.000 0.832 601 R CB 1.038 31.347 30.300 0.014 0.000 1.139 601 R HN 0.790 nan 8.270 nan 0.000 0.457 602 L N 1.284 122.600 121.223 0.155 0.000 2.731 602 L HA 0.395 4.736 4.340 0.001 0.000 0.240 602 L C 0.885 177.809 176.870 0.089 0.000 1.120 602 L CA -0.082 54.817 54.840 0.098 0.000 0.913 602 L CB 0.818 42.966 42.059 0.148 0.000 1.213 602 L HN 0.833 nan 8.230 nan 0.000 0.515 603 G N -0.477 108.395 108.800 0.121 0.000 2.435 603 G HA2 0.517 4.477 3.960 0.001 0.000 0.296 603 G HA3 0.517 4.477 3.960 0.001 0.000 0.296 603 G C -1.581 173.378 174.900 0.099 0.000 1.240 603 G CA -0.072 45.088 45.100 0.100 0.000 0.872 603 G HN -0.058 nan 8.290 nan 0.000 0.480 604 A N -0.836 122.039 122.820 0.092 0.000 2.462 604 A HA 0.571 4.892 4.320 0.001 0.000 0.243 604 A C -0.091 177.532 177.584 0.065 0.000 1.076 604 A CA 0.017 52.094 52.037 0.068 0.000 0.773 604 A CB 0.494 19.531 19.000 0.062 0.000 1.010 604 A HN 1.389 nan 8.150 nan 0.000 0.493 605 V N 3.257 123.183 119.914 0.020 0.000 2.378 605 V HA 0.260 4.381 4.120 0.001 0.000 0.288 605 V C 0.437 176.512 176.094 -0.032 0.000 1.016 605 V CA -0.164 62.119 62.300 -0.028 0.000 0.840 605 V CB 0.988 32.779 31.823 -0.053 0.000 0.994 605 V HN 1.120 nan 8.190 nan 0.000 0.431 606 Q N 2.310 122.081 119.800 -0.048 0.000 2.442 606 Q HA 0.163 4.503 4.340 0.001 0.000 0.228 606 Q C 0.963 176.938 176.000 -0.042 0.000 0.902 606 Q CA 0.096 55.884 55.803 -0.024 0.000 0.933 606 Q CB 0.379 29.125 28.738 0.013 0.000 1.071 606 Q HN 0.772 nan 8.270 nan 0.000 0.562 607 N N 1.214 119.858 118.700 -0.093 0.000 2.424 607 N HA -0.012 4.728 4.740 0.001 0.000 0.257 607 N C -0.695 174.761 175.510 -0.091 0.000 1.250 607 N CA -0.003 52.990 53.050 -0.094 0.000 0.946 607 N CB 0.658 39.044 38.487 -0.168 0.000 1.175 607 N HN -0.028 nan 8.380 nan 0.000 0.477 608 E N -0.409 119.748 120.200 -0.072 0.000 2.422 608 E HA 0.183 4.533 4.350 0.001 0.000 0.260 608 E C -0.747 175.795 176.600 -0.098 0.000 1.108 608 E CA -0.092 56.267 56.400 -0.067 0.000 0.943 608 E CB 0.766 30.436 29.700 -0.049 0.000 0.961 608 E HN 0.193 nan 8.360 nan 0.000 0.443 609 V N 1.373 121.234 119.914 -0.087 0.000 2.789 609 V HA 0.300 4.420 4.120 0.001 0.000 0.311 609 V C -0.205 175.839 176.094 -0.084 0.000 1.073 609 V CA -0.628 61.610 62.300 -0.104 0.000 0.921 609 V CB 2.223 33.984 31.823 -0.104 0.000 1.009 609 V HN 0.677 nan 8.190 nan 0.000 0.426 610 T N 1.389 115.888 114.554 -0.092 0.000 2.829 610 T HA 0.477 4.827 4.350 0.001 0.000 0.280 610 T C 0.496 175.158 174.700 -0.063 0.000 0.999 610 T CA 0.238 62.298 62.100 -0.067 0.000 0.983 610 T CB 1.312 70.143 68.868 -0.061 0.000 0.968 610 T HN 0.944 nan 8.240 nan 0.000 0.446 611 T N -0.089 114.439 114.554 -0.043 0.000 3.215 611 T HA 0.143 4.493 4.350 0.001 0.000 0.271 611 T C 1.376 176.071 174.700 -0.008 0.000 1.012 611 T CA 0.209 62.289 62.100 -0.034 0.000 0.899 611 T CB -0.379 68.469 68.868 -0.032 0.000 1.089 611 T HN 0.652 nan 8.240 nan 0.000 0.552 612 T N -1.917 112.635 114.554 -0.003 0.000 3.086 612 T HA 0.122 4.472 4.350 0.001 0.000 0.250 612 T C 0.630 175.336 174.700 0.011 0.000 1.074 612 T CA -0.403 61.696 62.100 -0.001 0.000 0.988 612 T CB -0.503 68.353 68.868 -0.020 0.000 0.988 612 T HN 0.532 nan 8.240 nan 0.000 0.530 613 H N 2.836 121.876 119.070 -0.049 0.000 2.928 613 H HA 0.130 4.686 4.556 0.001 0.000 0.338 613 H C -1.727 173.595 175.328 -0.010 0.000 1.047 613 H CA -1.428 54.594 56.048 -0.042 0.000 1.435 613 H CB 1.543 31.264 29.762 -0.068 0.000 1.428 613 H HN -0.011 nan 8.280 nan 0.000 0.590 614 P HA -0.218 nan 4.420 nan 0.000 0.217 614 P C 1.670 179.080 177.300 0.184 0.000 1.158 614 P CA 1.594 64.678 63.100 -0.027 0.000 0.887 614 P CB 0.179 31.790 31.700 -0.149 0.000 0.792 615 I N -1.450 119.358 120.570 0.398 0.000 2.226 615 I HA -0.253 3.917 4.170 0.001 0.000 0.245 615 I C 2.155 178.426 176.117 0.256 0.000 1.100 615 I CA 1.730 63.233 61.300 0.339 0.000 1.374 615 I CB -1.118 37.080 38.000 0.331 0.000 1.057 615 I HN 0.008 nan 8.210 nan 0.000 0.413 616 T N 0.605 115.269 114.554 0.183 0.000 2.684 616 T HA -0.223 4.127 4.350 0.001 0.000 0.267 616 T C 1.890 176.647 174.700 0.094 0.000 1.036 616 T CA 1.502 63.648 62.100 0.076 0.000 1.148 616 T CB -0.211 68.671 68.868 0.023 0.000 0.863 616 T HN 0.296 nan 8.240 nan 0.000 0.436 617 K N -0.037 120.427 120.400 0.107 0.000 2.097 617 K HA -0.112 4.209 4.320 0.001 0.000 0.206 617 K C 2.115 178.783 176.600 0.115 0.000 1.049 617 K CA 1.285 57.623 56.287 0.085 0.000 0.933 617 K CB -0.313 32.228 32.500 0.069 0.000 0.717 617 K HN 0.374 nan 8.250 nan 0.000 0.442 618 Y N 1.631 121.957 120.300 0.043 0.000 2.181 618 Y HA -0.204 4.347 4.550 0.001 0.000 0.288 618 Y C 1.768 177.696 175.900 0.047 0.000 1.146 618 Y CA 1.222 59.344 58.100 0.038 0.000 1.164 618 Y CB -0.024 38.461 38.460 0.041 0.000 0.982 618 Y HN -0.089 nan 8.280 nan 0.000 0.515 619 I N 0.161 120.734 120.570 0.006 0.000 2.179 619 I HA -0.346 3.824 4.170 0.001 0.000 0.242 619 I C 2.393 178.507 176.117 -0.005 0.000 1.088 619 I CA 1.712 62.995 61.300 -0.027 0.000 1.357 619 I CB -1.329 36.771 38.000 0.167 0.000 1.051 619 I HN 0.369 nan 8.210 nan 0.000 0.409 620 M N 0.618 120.232 119.600 0.022 0.000 2.108 620 M HA -0.193 4.287 4.480 0.001 0.000 0.261 620 M C 2.436 178.719 176.300 -0.029 0.000 1.066 620 M CA 2.198 57.509 55.300 0.019 0.000 1.107 620 M CB -0.517 32.093 32.600 0.016 0.000 1.356 620 M HN 0.259 nan 8.290 nan 0.000 0.406 621 A N -0.708 122.070 122.820 -0.069 0.000 1.969 621 A HA -0.152 4.168 4.320 0.001 0.000 0.218 621 A C 2.219 179.719 177.584 -0.139 0.000 1.169 621 A CA 1.443 53.425 52.037 -0.092 0.000 0.635 621 A CB -1.153 17.802 19.000 -0.075 0.000 0.810 621 A HN 0.628 nan 8.150 nan 0.000 0.445 622 C N -0.935 118.232 119.300 -0.222 0.000 2.432 622 C HA -0.017 4.443 4.460 0.001 0.000 0.280 622 C C 2.757 177.773 174.990 0.044 0.000 1.353 622 C CA 1.221 60.136 59.018 -0.171 0.000 1.766 622 C CB -1.268 26.270 27.740 -0.338 0.000 1.924 622 C HN 0.642 nan 8.230 nan 0.000 0.509 623 M N -0.082 119.530 119.600 0.021 0.000 2.394 623 M HA -0.045 4.436 4.480 0.001 0.000 0.266 623 M C 2.249 178.429 176.300 -0.199 0.000 1.098 623 M CA 1.030 56.234 55.300 -0.160 0.000 1.149 623 M CB -0.407 32.119 32.600 -0.124 0.000 1.369 623 M HN 0.203 nan 8.290 nan 0.000 0.450 624 S N 0.656 116.286 115.700 -0.117 0.000 2.419 624 S HA 0.142 4.612 4.470 0.001 0.000 0.233 624 S C 0.753 175.287 174.600 -0.108 0.000 1.016 624 S CA 0.855 58.994 58.200 -0.102 0.000 0.974 624 S CB -0.165 62.996 63.200 -0.066 0.000 0.786 624 S HN 0.563 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.756 122.820 -0.107 0.000 2.254 625 A HA 0.000 4.320 4.320 0.001 0.000 0.244 625 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 625 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486