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_C 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 63.184 63.200 -0.027 0.000 0.593 190 P HA 0.315 nan 4.420 nan 0.000 0.264 190 P C -2.694 174.624 177.300 0.030 0.000 1.193 190 P CA -0.307 62.770 63.100 -0.038 0.000 0.763 190 P CB -0.170 31.405 31.700 -0.208 0.000 0.810 191 P HA 0.144 nan 4.420 nan 0.000 0.268 191 P C -0.526 176.819 177.300 0.075 0.000 1.204 191 P CA 0.034 63.153 63.100 0.032 0.000 0.768 191 P CB 0.488 32.171 31.700 -0.028 0.000 0.842 192 A N 3.387 126.222 122.820 0.025 0.000 2.425 192 A HA 0.238 4.559 4.320 0.002 0.000 0.249 192 A C 0.066 177.620 177.584 -0.049 0.000 1.084 192 A CA -0.452 51.604 52.037 0.032 0.000 0.781 192 A CB 0.067 19.080 19.000 0.021 0.000 1.019 192 A HN 0.413 nan 8.150 nan 0.000 0.490 193 V N 5.796 125.655 119.914 -0.092 0.000 2.421 193 V HA 0.150 4.271 4.120 0.002 0.000 0.271 193 V C -1.301 174.737 176.094 -0.093 0.000 1.031 193 V CA -0.699 61.465 62.300 -0.226 0.000 1.032 193 V CB -0.190 31.339 31.823 -0.491 0.000 1.009 193 V HN 0.896 nan 8.190 nan 0.000 0.477 194 P HA 0.192 nan 4.420 nan 0.000 0.274 194 P C 0.008 177.298 177.300 -0.016 0.000 1.256 194 P CA -0.446 62.622 63.100 -0.054 0.000 0.795 194 P CB 1.308 32.957 31.700 -0.086 0.000 1.038 195 Q N -0.726 119.078 119.800 0.005 0.000 2.389 195 Q HA 0.073 4.414 4.340 0.002 0.000 0.204 195 Q C 0.476 176.496 176.000 0.033 0.000 0.944 195 Q CA 0.905 56.725 55.803 0.027 0.000 0.908 195 Q CB -0.294 28.460 28.738 0.027 0.000 1.002 195 Q HN 0.681 nan 8.270 nan 0.000 0.493 196 T N -3.349 111.220 114.554 0.025 0.000 2.906 196 T HA 0.421 4.773 4.350 0.002 0.000 0.295 196 T C -0.387 174.352 174.700 0.065 0.000 1.061 196 T CA -0.976 61.159 62.100 0.058 0.000 1.000 196 T CB 0.913 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 1.861 121.795 119.950 -0.027 0.000 2.637 197 F HA 0.262 4.790 4.527 0.002 0.000 0.372 197 F C 0.477 176.250 175.800 -0.045 0.000 1.107 197 F CA 0.814 58.791 58.000 -0.039 0.000 1.325 197 F CB 0.259 39.242 39.000 -0.029 0.000 1.016 197 F HN 0.884 nan 8.300 nan 0.000 0.593 198 Q N 4.471 123.589 119.800 -1.136 0.000 2.468 198 Q HA 0.458 4.799 4.340 0.002 0.000 0.263 198 Q C -2.325 173.144 176.000 -0.885 0.000 0.979 198 Q CA -0.855 54.451 55.803 -0.829 0.000 0.932 198 Q CB 1.723 30.233 28.738 -0.380 0.000 1.462 198 Q HN 0.521 nan 8.270 nan 0.000 0.403 199 V N 2.515 122.050 119.914 -0.631 0.000 2.370 199 V HA 0.860 4.981 4.120 0.002 0.000 0.283 199 V C -0.138 175.757 176.094 -0.333 0.000 1.023 199 V CA 0.041 62.078 62.300 -0.439 0.000 0.857 199 V CB 0.791 32.441 31.823 -0.288 0.000 0.985 199 V HN 0.806 nan 8.190 nan 0.000 0.443 200 A N 4.585 127.204 122.820 -0.334 0.000 2.387 200 A HA 0.852 5.173 4.320 0.002 0.000 0.303 200 A C -0.700 176.647 177.584 -0.395 0.000 1.145 200 A CA -0.663 51.214 52.037 -0.268 0.000 0.801 200 A CB 1.340 20.235 19.000 -0.175 0.000 1.342 200 A HN 0.833 nan 8.150 nan 0.000 0.440 201 H N -0.530 118.443 119.070 -0.163 0.000 2.573 201 H HA 0.616 5.174 4.556 0.002 0.000 0.351 201 H C -1.593 173.567 175.328 -0.281 0.000 1.163 201 H CA -0.469 55.444 56.048 -0.225 0.000 1.205 201 H CB 1.960 31.514 29.762 -0.347 0.000 1.605 201 H HN 0.444 nan 8.280 nan 0.000 0.525 202 L N 2.740 123.887 121.223 -0.128 0.000 2.441 202 L HA 0.281 4.622 4.340 0.002 0.000 0.270 202 L C -1.348 175.557 176.870 0.057 0.000 0.973 202 L CA -0.247 54.547 54.840 -0.076 0.000 0.842 202 L CB 0.938 43.000 42.059 0.004 0.000 1.239 202 L HN 0.646 nan 8.230 nan 0.000 0.406 203 H N 4.465 123.564 119.070 0.049 0.000 2.589 203 H HA 0.904 5.461 4.556 0.002 0.000 0.335 203 H C -0.728 174.611 175.328 0.017 0.000 1.019 203 H CA -0.737 55.332 56.048 0.036 0.000 1.213 203 H CB 1.803 31.578 29.762 0.022 0.000 1.472 203 H HN 0.849 nan 8.280 nan 0.000 0.508 204 A N 4.293 127.196 122.820 0.139 0.000 2.574 204 A HA 0.447 4.768 4.320 0.002 0.000 0.297 204 A C -2.846 174.770 177.584 0.054 0.000 1.062 204 A CA -1.708 50.371 52.037 0.070 0.000 0.686 204 A CB 1.409 20.439 19.000 0.050 0.000 1.285 204 A HN 0.410 nan 8.150 nan 0.000 0.403 205 P HA 0.098 nan 4.420 nan 0.000 0.270 205 P C 0.392 177.754 177.300 0.103 0.000 1.216 205 P CA 0.534 63.662 63.100 0.047 0.000 0.788 205 P CB -0.012 31.666 31.700 -0.036 0.000 0.883 206 T N -2.732 111.913 114.554 0.152 0.000 2.928 206 T HA 0.360 4.711 4.350 0.002 0.000 0.305 206 T C 1.318 176.116 174.700 0.163 0.000 1.035 206 T CA 0.336 62.503 62.100 0.112 0.000 1.145 206 T CB -0.344 68.536 68.868 0.020 0.000 0.963 206 T HN 0.888 nan 8.240 nan 0.000 0.545 207 G N 2.203 111.056 108.800 0.089 0.000 2.179 207 G HA2 -0.363 3.598 3.960 0.002 0.000 0.260 207 G HA3 -0.363 3.598 3.960 0.002 0.000 0.260 207 G C 1.130 176.073 174.900 0.071 0.000 0.977 207 G CA 0.890 46.030 45.100 0.067 0.000 0.641 207 G HN 1.631 nan 8.290 nan 0.000 0.533 208 S N -0.477 115.267 115.700 0.074 0.000 2.423 208 S HA 0.367 4.838 4.470 0.002 0.000 0.231 208 S C 2.112 176.738 174.600 0.044 0.000 1.014 208 S CA 1.696 59.926 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 0.844 109.670 108.800 0.043 0.000 2.147 209 G HA2 -0.148 3.814 3.960 0.002 0.000 0.128 209 G HA3 -0.148 3.814 3.960 0.002 0.000 0.128 209 G C 0.514 175.422 174.900 0.014 0.000 1.026 209 G CA 0.080 45.204 45.100 0.039 0.000 0.693 209 G HN 0.456 nan 8.290 nan 0.000 0.499 210 K N 0.372 120.784 120.400 0.021 0.000 2.147 210 K HA 0.014 4.335 4.320 0.002 0.000 0.205 210 K C 2.141 178.730 176.600 -0.018 0.000 1.049 210 K CA 1.570 57.864 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 0.291 nan 8.250 nan 0.000 0.446 211 S N -0.197 115.480 115.700 -0.039 0.000 2.548 211 S HA -0.003 4.468 4.470 0.002 0.000 0.215 211 S C 1.501 175.952 174.600 -0.249 0.000 0.976 211 S CA 0.884 58.983 58.200 -0.167 0.000 0.908 211 S CB 0.376 63.448 63.200 -0.213 0.000 0.781 211 S HN 0.509 nan 8.310 nan 0.000 0.519 212 T N -0.095 114.387 114.554 -0.120 0.000 3.361 212 T HA 0.263 4.614 4.350 0.002 0.000 0.241 212 T C 1.498 176.096 174.700 -0.170 0.000 0.998 212 T CA -0.215 61.815 62.100 -0.116 0.000 1.215 212 T CB -0.241 68.654 68.868 0.045 0.000 1.196 212 T HN 0.012 nan 8.240 nan 0.000 0.376 213 K N 1.184 121.545 120.400 -0.064 0.000 2.009 213 K HA -0.020 4.301 4.320 0.002 0.000 0.210 213 K C 2.349 178.898 176.600 -0.086 0.000 1.049 213 K CA 1.609 57.883 56.287 -0.021 0.000 0.929 213 K CB -0.860 31.675 32.500 0.059 0.000 0.714 213 K HN 0.157 nan 8.250 nan 0.000 0.440 214 V N 2.203 122.054 119.914 -0.105 0.000 2.231 214 V HA -0.242 3.879 4.120 0.002 0.000 0.250 214 V C -0.815 175.166 176.094 -0.189 0.000 1.058 214 V CA 2.218 64.401 62.300 -0.195 0.000 1.022 214 V CB -1.417 30.330 31.823 -0.127 0.000 0.640 214 V HN 0.322 nan 8.190 nan 0.000 0.445 215 P HA -0.161 nan 4.420 nan 0.000 0.219 215 P C 1.496 178.796 177.300 0.000 0.000 1.146 215 P CA 2.197 65.309 63.100 0.021 0.000 0.808 215 P CB -0.027 31.614 31.700 -0.098 0.000 0.779 216 A N 0.989 123.771 122.820 -0.063 0.000 1.855 216 A HA 0.013 4.334 4.320 0.002 0.000 0.215 216 A C 2.572 180.157 177.584 0.003 0.000 1.191 216 A CA 2.014 54.033 52.037 -0.030 0.000 0.613 216 A CB -1.597 17.369 19.000 -0.056 0.000 0.829 216 A HN 0.209 nan 8.150 nan 0.000 0.442 217 A N -1.334 121.448 122.820 -0.064 0.000 1.948 217 A HA -0.156 4.165 4.320 0.002 0.000 0.220 217 A C 2.075 179.645 177.584 -0.023 0.000 1.177 217 A CA 1.856 53.840 52.037 -0.089 0.000 0.636 217 A CB -0.826 18.048 19.000 -0.209 0.000 0.815 217 A HN 0.589 nan 8.150 nan 0.000 0.449 218 Y N -0.369 119.952 120.300 0.035 0.000 2.200 218 Y HA 0.003 4.554 4.550 0.002 0.000 0.290 218 Y C 2.913 178.913 175.900 0.166 0.000 1.137 218 Y CA 0.363 58.517 58.100 0.090 0.000 1.163 218 Y CB -0.885 37.569 38.460 -0.010 0.000 0.988 218 Y HN 0.322 nan 8.280 nan 0.000 0.518 219 A N 0.061 123.025 122.820 0.241 0.000 1.933 219 A HA -0.116 4.205 4.320 0.002 0.000 0.218 219 A C 2.461 180.113 177.584 0.114 0.000 1.175 219 A CA 1.733 53.864 52.037 0.158 0.000 0.628 219 A CB -1.194 17.859 19.000 0.088 0.000 0.814 219 A HN 0.373 nan 8.150 nan 0.000 0.444 220 A N -0.495 122.384 122.820 0.097 0.000 2.024 220 A HA -0.193 4.128 4.320 0.002 0.000 0.220 220 A C 1.879 179.494 177.584 0.051 0.000 1.164 220 A CA 1.512 53.584 52.037 0.059 0.000 0.643 220 A CB -0.483 18.544 19.000 0.046 0.000 0.806 220 A HN 0.700 nan 8.150 nan 0.000 0.451 221 Q N -1.261 118.602 119.800 0.105 0.000 2.322 221 Q HA 0.317 4.658 4.340 0.002 0.000 0.203 221 Q C 0.865 176.754 176.000 -0.185 0.000 0.923 221 Q CA 0.239 56.067 55.803 0.041 0.000 0.949 221 Q CB 0.049 28.933 28.738 0.242 0.000 1.039 221 Q HN 0.826 nan 8.270 nan 0.000 0.496 222 G N 0.541 109.275 108.800 -0.110 0.000 2.160 222 G HA2 -0.281 3.680 3.960 0.002 0.000 0.244 222 G HA3 -0.281 3.680 3.960 0.002 0.000 0.244 222 G C -0.582 174.174 174.900 -0.240 0.000 1.022 222 G CA -0.234 44.757 45.100 -0.181 0.000 0.741 222 G HN 0.288 nan 8.290 nan 0.000 0.508 223 Y N -0.105 120.213 120.300 0.032 0.000 2.419 223 Y HA 0.600 5.152 4.550 0.002 0.000 0.328 223 Y C 0.908 176.821 175.900 0.021 0.000 1.162 223 Y CA -0.917 57.193 58.100 0.018 0.000 1.174 223 Y CB 1.215 39.680 38.460 0.009 0.000 1.228 223 Y HN -0.047 nan 8.280 nan 0.000 0.473 224 K N 2.370 122.896 120.400 0.210 0.000 2.234 224 K HA 0.524 4.846 4.320 0.002 0.000 0.277 224 K C -1.343 175.384 176.600 0.212 0.000 1.038 224 K CA -0.458 55.924 56.287 0.159 0.000 0.888 224 K CB 1.172 33.717 32.500 0.076 0.000 1.091 224 K HN 0.358 nan 8.250 nan 0.000 0.467 225 V N 4.486 124.499 119.914 0.164 0.000 2.495 225 V HA 0.342 4.463 4.120 0.002 0.000 0.298 225 V C -0.681 175.310 176.094 -0.170 0.000 1.031 225 V CA -1.114 61.186 62.300 0.001 0.000 0.871 225 V CB 1.605 33.389 31.823 -0.065 0.000 0.988 225 V HN 0.536 nan 8.190 nan 0.000 0.432 226 L N 6.087 127.019 121.223 -0.487 0.000 2.313 226 L HA 0.742 5.083 4.340 0.002 0.000 0.283 226 L C -0.592 175.945 176.870 -0.554 0.000 1.013 226 L CA -0.070 54.291 54.840 -0.798 0.000 0.816 226 L CB 1.778 43.008 42.059 -1.383 0.000 1.236 226 L HN 0.450 nan 8.230 nan 0.000 0.419 227 V N 6.761 126.359 119.914 -0.527 0.000 2.350 227 V HA 0.412 4.533 4.120 0.002 0.000 0.285 227 V C -0.057 175.832 176.094 -0.342 0.000 1.014 227 V CA -0.530 61.523 62.300 -0.412 0.000 0.831 227 V CB 1.304 32.857 31.823 -0.450 0.000 1.000 227 V HN 0.607 nan 8.190 nan 0.000 0.433 228 L N 5.167 126.118 121.223 -0.454 0.000 2.275 228 L HA 0.570 4.911 4.340 0.002 0.000 0.288 228 L C 0.117 176.563 176.870 -0.707 0.000 1.046 228 L CA -0.045 54.359 54.840 -0.727 0.000 0.805 228 L CB 1.035 42.406 42.059 -1.147 0.000 1.193 228 L HN 0.583 nan 8.230 nan 0.000 0.426 229 N N 4.537 122.949 118.700 -0.479 0.000 2.238 229 N HA 0.381 5.122 4.740 0.002 0.000 0.302 229 N C -2.172 173.338 175.510 -0.000 0.000 1.072 229 N CA -1.545 51.439 53.050 -0.111 0.000 0.792 229 N CB 3.309 41.910 38.487 0.189 0.000 1.425 229 N HN 0.222 nan 8.380 nan 0.000 0.478 230 P HA -0.032 nan 4.420 nan 0.000 0.225 230 P C 0.413 177.792 177.300 0.131 0.000 1.156 230 P CA 0.506 63.767 63.100 0.268 0.000 0.787 230 P CB 0.430 32.250 31.700 0.200 0.000 0.802 231 S N -0.350 115.418 115.700 0.112 0.000 2.513 231 S HA 0.229 4.701 4.470 0.002 0.000 0.276 231 S C 1.262 175.888 174.600 0.044 0.000 1.254 231 S CA -0.673 57.573 58.200 0.077 0.000 1.053 231 S CB 0.709 63.960 63.200 0.085 0.000 0.958 231 S HN -0.236 nan 8.310 nan 0.000 0.491 232 V N 5.669 125.604 119.914 0.036 0.000 2.453 232 V HA -0.048 4.073 4.120 0.002 0.000 0.247 232 V C 2.667 178.753 176.094 -0.014 0.000 1.048 232 V CA 2.013 64.325 62.300 0.021 0.000 1.049 232 V CB -1.264 30.577 31.823 0.031 0.000 0.672 232 V HN 0.960 nan 8.190 nan 0.000 0.457 233 A N 0.233 123.033 122.820 -0.034 0.000 1.902 233 A HA -0.124 4.197 4.320 0.002 0.000 0.217 233 A C 2.416 179.980 177.584 -0.034 0.000 1.181 233 A CA 2.155 54.129 52.037 -0.106 0.000 0.623 233 A CB -0.744 18.027 19.000 -0.381 0.000 0.818 233 A HN 0.546 nan 8.150 nan 0.000 0.443 234 A N -1.071 121.713 122.820 -0.060 0.000 1.873 234 A HA -0.052 4.270 4.320 0.002 0.000 0.215 234 A C 2.313 179.417 177.584 -0.800 0.000 1.186 234 A CA 2.248 54.070 52.037 -0.359 0.000 0.616 234 A CB -1.351 17.504 19.000 -0.241 0.000 0.823 234 A HN 0.423 nan 8.150 nan 0.000 0.442 235 T N 0.886 115.245 114.554 -0.325 0.000 2.635 235 T HA -0.178 4.173 4.350 0.002 0.000 0.267 235 T C 1.813 176.436 174.700 -0.127 0.000 1.040 235 T CA 1.727 63.777 62.100 -0.083 0.000 1.156 235 T CB -0.531 68.388 68.868 0.086 0.000 0.863 235 T HN 0.368 nan 8.240 nan 0.000 0.430 236 L N 0.631 121.794 121.223 -0.099 0.000 2.079 236 L HA -0.043 4.298 4.340 0.002 0.000 0.210 236 L C 3.008 179.811 176.870 -0.111 0.000 1.081 236 L CA 1.299 56.105 54.840 -0.056 0.000 0.752 236 L CB -1.013 41.028 42.059 -0.030 0.000 0.896 236 L HN 0.384 nan 8.230 nan 0.000 0.433 237 G N -0.281 108.375 108.800 -0.239 0.000 2.432 237 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 237 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 237 G C 1.275 176.031 174.900 -0.241 0.000 1.135 237 G CA 0.345 45.282 45.100 -0.272 0.000 0.767 237 G HN 0.203 nan 8.290 nan 0.000 0.550 238 F N 1.763 121.585 119.950 -0.214 0.000 2.234 238 F HA 0.100 4.629 4.527 0.002 0.000 0.299 238 F C 2.762 178.454 175.800 -0.180 0.000 1.087 238 F CA 0.163 57.948 58.000 -0.360 0.000 1.340 238 F CB -0.951 37.392 39.000 -1.095 0.000 1.031 238 F HN 0.162 nan 8.300 nan 0.000 0.500 239 G N 0.001 108.836 108.800 0.059 0.000 2.480 239 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 239 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 239 G C 1.963 176.914 174.900 0.085 0.000 1.200 239 G CA 1.261 46.418 45.100 0.095 0.000 0.782 239 G HN 0.452 nan 8.290 nan 0.000 0.554 240 A N -0.200 122.657 122.820 0.062 0.000 1.858 240 A HA -0.034 4.288 4.320 0.002 0.000 0.216 240 A C 2.257 179.894 177.584 0.088 0.000 1.190 240 A CA 1.809 53.880 52.037 0.057 0.000 0.617 240 A CB -0.826 18.194 19.000 0.035 0.000 0.827 240 A HN 0.521 nan 8.150 nan 0.000 0.443 241 Y N -0.146 120.155 120.300 0.000 0.000 2.114 241 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 241 Y C 2.385 178.345 175.900 0.099 0.000 1.143 241 Y CA 2.241 60.360 58.100 0.031 0.000 1.135 241 Y CB -0.177 38.296 38.460 0.022 0.000 0.980 241 Y HN 0.205 nan 8.280 nan 0.000 0.499 242 M N -0.403 119.253 119.600 0.093 0.000 2.267 242 M HA -0.212 4.269 4.480 0.002 0.000 0.263 242 M C 2.470 178.778 176.300 0.014 0.000 1.063 242 M CA 1.651 56.976 55.300 0.043 0.000 1.090 242 M CB -1.494 31.191 32.600 0.142 0.000 1.392 242 M HN 0.375 nan 8.290 nan 0.000 0.422 243 S N 1.361 117.068 115.700 0.012 0.000 2.344 243 S HA -0.151 4.320 4.470 0.002 0.000 0.217 243 S C 1.683 176.256 174.600 -0.045 0.000 1.033 243 S CA 1.641 59.844 58.200 0.004 0.000 1.017 243 S CB -0.099 63.112 63.200 0.019 0.000 0.941 243 S HN 0.625 nan 8.310 nan 0.000 0.430 244 K N 0.043 120.393 120.400 -0.083 0.000 2.458 244 K HA 0.408 4.729 4.320 0.002 0.000 0.194 244 K C 0.962 177.446 176.600 -0.192 0.000 1.024 244 K CA 0.667 56.890 56.287 -0.105 0.000 1.108 244 K CB 0.213 32.671 32.500 -0.070 0.000 0.846 244 K HN 0.319 nan 8.250 nan 0.000 0.518 245 A N 0.350 122.986 122.820 -0.306 0.000 2.474 245 A HA 0.168 4.490 4.320 0.002 0.000 0.221 245 A C 0.676 177.952 177.584 -0.513 0.000 1.298 245 A CA -0.387 51.376 52.037 -0.457 0.000 1.008 245 A CB 0.137 18.605 19.000 -0.886 0.000 1.217 245 A HN 0.407 nan 8.150 nan 0.000 0.553 246 H N -0.852 118.085 119.070 -0.223 0.000 3.182 246 H HA 0.208 4.765 4.556 0.002 0.000 0.254 246 H C 1.162 176.450 175.328 -0.067 0.000 1.197 246 H CA 0.194 56.173 56.048 -0.116 0.000 1.061 246 H CB 0.611 30.323 29.762 -0.083 0.000 1.722 246 H HN 0.573 nan 8.280 nan 0.000 0.662 247 G N 2.401 111.201 108.800 0.001 0.000 2.412 247 G HA2 -0.275 3.686 3.960 0.002 0.000 0.297 247 G HA3 -0.275 3.686 3.960 0.002 0.000 0.297 247 G C 0.137 175.058 174.900 0.035 0.000 0.965 247 G CA 1.018 46.121 45.100 0.005 0.000 1.134 247 G HN 0.539 nan 8.290 nan 0.000 0.511 248 I N -0.607 119.995 120.570 0.054 0.000 2.590 248 I HA 0.266 4.437 4.170 0.002 0.000 0.283 248 I C -1.285 174.877 176.117 0.075 0.000 1.154 248 I CA -0.970 60.367 61.300 0.062 0.000 1.067 248 I CB 1.099 39.143 38.000 0.074 0.000 1.243 248 I HN -0.024 nan 8.210 nan 0.000 0.451 249 D N 10.295 130.733 120.400 0.064 0.000 2.344 249 D HA 0.249 4.890 4.640 0.002 0.000 0.253 249 D C -2.202 174.156 176.300 0.097 0.000 1.255 249 D CA -0.553 53.493 54.000 0.077 0.000 0.894 249 D CB 0.860 41.694 40.800 0.057 0.000 1.067 249 D HN 0.335 nan 8.370 nan 0.000 0.492 250 P HA 0.112 nan 4.420 nan 0.000 0.278 250 P C -0.465 176.927 177.300 0.154 0.000 1.266 250 P CA -0.727 62.469 63.100 0.161 0.000 0.807 250 P CB 1.004 32.879 31.700 0.290 0.000 1.094 251 N N 0.743 119.521 118.700 0.130 0.000 2.530 251 N HA 0.230 4.971 4.740 0.002 0.000 0.273 251 N C -0.207 175.402 175.510 0.164 0.000 1.173 251 N CA 0.071 53.195 53.050 0.123 0.000 0.967 251 N CB 0.364 38.918 38.487 0.110 0.000 1.109 251 N HN 0.316 nan 8.380 nan 0.000 0.453 252 I N 2.023 122.681 120.570 0.146 0.000 2.465 252 I HA 0.356 4.527 4.170 0.002 0.000 0.291 252 I C 0.147 176.337 176.117 0.121 0.000 1.014 252 I CA -0.460 60.936 61.300 0.160 0.000 1.093 252 I CB 1.575 39.659 38.000 0.140 0.000 1.267 252 I HN 0.275 nan 8.210 nan 0.000 0.431 253 R N 3.951 124.524 120.500 0.122 0.000 2.483 253 R HA 0.677 5.018 4.340 0.002 0.000 0.303 253 R C -0.597 175.756 176.300 0.089 0.000 0.987 253 R CA -0.538 55.622 56.100 0.099 0.000 0.881 253 R CB 2.509 32.871 30.300 0.104 0.000 1.177 253 R HN 0.830 nan 8.270 nan 0.000 0.451 254 T N -2.458 112.141 114.554 0.074 0.000 2.762 254 T HA 0.343 4.694 4.350 0.002 0.000 0.301 254 T C 0.974 175.707 174.700 0.055 0.000 1.299 254 T CA -0.441 61.695 62.100 0.061 0.000 1.005 254 T CB 1.598 70.497 68.868 0.052 0.000 1.377 254 T HN 0.411 nan 8.240 nan 0.000 0.504 255 G N -0.070 108.756 108.800 0.044 0.000 2.408 255 G HA2 -0.037 3.924 3.960 0.002 0.000 0.217 255 G HA3 -0.037 3.924 3.960 0.002 0.000 0.217 255 G C 1.238 176.162 174.900 0.040 0.000 1.150 255 G CA 1.065 46.190 45.100 0.041 0.000 0.776 255 G HN 0.657 nan 8.290 nan 0.000 0.542 256 V N -0.441 119.493 119.914 0.034 0.000 2.346 256 V HA 0.179 4.300 4.120 0.002 0.000 0.244 256 V C 1.393 177.508 176.094 0.036 0.000 1.037 256 V CA 1.102 63.422 62.300 0.032 0.000 1.029 256 V CB -0.235 31.604 31.823 0.027 0.000 0.663 256 V HN 0.218 nan 8.190 nan 0.000 0.454 257 R N -1.025 119.499 120.500 0.040 0.000 2.808 257 R HA 0.560 4.902 4.340 0.002 0.000 0.272 257 R C -1.497 174.835 176.300 0.053 0.000 0.995 257 R CA -0.271 55.855 56.100 0.043 0.000 0.917 257 R CB 2.457 32.781 30.300 0.039 0.000 1.217 257 R HN 0.240 nan 8.270 nan 0.000 0.471 258 T N 3.181 117.767 114.554 0.053 0.000 2.928 258 T HA 0.518 4.869 4.350 0.002 0.000 0.296 258 T C -0.753 173.982 174.700 0.059 0.000 1.000 258 T CA -0.457 61.680 62.100 0.061 0.000 0.989 258 T CB 0.975 69.878 68.868 0.057 0.000 1.005 258 T HN 0.368 nan 8.240 nan 0.000 0.442 259 I N 2.884 123.495 120.570 0.068 0.000 2.476 259 I HA 0.296 4.467 4.170 0.002 0.000 0.281 259 I C -0.196 175.962 176.117 0.068 0.000 1.040 259 I CA -0.722 60.616 61.300 0.064 0.000 1.094 259 I CB 1.968 40.009 38.000 0.067 0.000 1.219 259 I HN 0.475 nan 8.210 nan 0.000 0.450 260 T N 3.008 117.595 114.554 0.056 0.000 2.832 260 T HA 0.190 4.541 4.350 0.002 0.000 0.313 260 T C 1.151 175.877 174.700 0.043 0.000 1.035 260 T CA -0.452 61.679 62.100 0.052 0.000 0.950 260 T CB 0.878 69.772 68.868 0.043 0.000 0.984 260 T HN 0.779 nan 8.240 nan 0.000 0.486 261 T N -0.446 114.137 114.554 0.048 0.000 3.040 261 T HA 0.369 4.721 4.350 0.002 0.000 0.252 261 T C 1.813 176.531 174.700 0.030 0.000 1.064 261 T CA 0.561 62.685 62.100 0.040 0.000 1.110 261 T CB 0.027 68.924 68.868 0.048 0.000 0.921 261 T HN 0.867 nan 8.240 nan 0.000 0.480 262 G N 1.410 110.229 108.800 0.031 0.000 2.159 262 G HA2 0.063 4.024 3.960 0.002 0.000 0.227 262 G HA3 0.063 4.024 3.960 0.002 0.000 0.227 262 G C 0.323 175.234 174.900 0.018 0.000 0.986 262 G CA -0.054 45.056 45.100 0.017 0.000 0.651 262 G HN 1.081 nan 8.290 nan 0.000 0.523 263 A N 0.733 123.573 122.820 0.033 0.000 2.386 263 A HA 0.664 4.985 4.320 0.002 0.000 0.246 263 A C -0.001 177.603 177.584 0.034 0.000 1.089 263 A CA -0.084 51.974 52.037 0.035 0.000 0.790 263 A CB 0.394 19.424 19.000 0.049 0.000 1.042 263 A HN 0.187 nan 8.150 nan 0.000 0.497 264 P HA 0.133 nan 4.420 nan 0.000 0.245 264 P C -0.260 177.074 177.300 0.057 0.000 1.212 264 P CA 0.875 64.000 63.100 0.042 0.000 0.774 264 P CB -0.021 31.704 31.700 0.041 0.000 0.999 265 I N -0.466 120.119 120.570 0.026 0.000 2.509 265 I HA 0.305 4.476 4.170 0.002 0.000 0.293 265 I C -0.316 175.756 176.117 -0.076 0.000 1.020 265 I CA -0.449 60.812 61.300 -0.066 0.000 1.088 265 I CB 2.464 40.379 38.000 -0.143 0.000 1.267 265 I HN -0.337 nan 8.210 nan 0.000 0.430 266 T N 4.623 119.076 114.554 -0.169 0.000 2.879 266 T HA 0.493 4.844 4.350 0.002 0.000 0.290 266 T C -1.065 173.437 174.700 -0.330 0.000 0.993 266 T CA -0.540 61.496 62.100 -0.107 0.000 0.975 266 T CB 0.905 69.829 68.868 0.095 0.000 0.981 266 T HN 0.183 nan 8.240 nan 0.000 0.439 267 Y N 1.524 121.823 120.300 -0.002 0.000 2.341 267 Y HA 0.623 5.174 4.550 0.002 0.000 0.337 267 Y C 0.672 176.575 175.900 0.006 0.000 1.014 267 Y CA -0.381 57.714 58.100 -0.007 0.000 1.111 267 Y CB 1.886 40.418 38.460 0.119 0.000 1.194 267 Y HN 0.624 nan 8.280 nan 0.000 0.462 268 S N 1.610 117.359 115.700 0.081 0.000 2.556 268 S HA 0.555 5.026 4.470 0.002 0.000 0.271 268 S C -0.631 173.945 174.600 -0.040 0.000 1.135 268 S CA -0.774 57.447 58.200 0.035 0.000 0.858 268 S CB 0.996 64.202 63.200 0.009 0.000 1.114 268 S HN 0.692 nan 8.310 nan 0.000 0.468 269 T N 1.758 116.314 114.554 0.003 0.000 2.882 269 T HA 0.402 4.753 4.350 0.002 0.000 0.287 269 T C 0.771 175.451 174.700 -0.034 0.000 1.014 269 T CA -0.202 61.884 62.100 -0.023 0.000 1.049 269 T CB 0.265 69.160 68.868 0.046 0.000 1.001 269 T HN 0.619 nan 8.240 nan 0.000 0.525 270 Y N 1.483 121.791 120.300 0.014 0.000 2.224 270 Y HA 0.063 4.614 4.550 0.002 0.000 0.289 270 Y C 2.803 178.711 175.900 0.014 0.000 1.146 270 Y CA 1.820 59.925 58.100 0.009 0.000 1.182 270 Y CB -1.042 37.389 38.460 -0.048 0.000 0.983 270 Y HN 0.905 nan 8.280 nan 0.000 0.524 271 G N -0.301 108.590 108.800 0.152 0.000 2.446 271 G HA2 -0.338 3.623 3.960 0.002 0.000 0.217 271 G HA3 -0.338 3.623 3.960 0.002 0.000 0.217 271 G C 1.699 176.655 174.900 0.094 0.000 1.168 271 G CA 1.352 46.512 45.100 0.099 0.000 0.771 271 G HN 0.225 nan 8.290 nan 0.000 0.551 272 K N 0.203 120.662 120.400 0.100 0.000 2.148 272 K HA -0.014 4.307 4.320 0.002 0.000 0.204 272 K C 2.008 178.666 176.600 0.098 0.000 1.050 272 K CA 0.788 57.133 56.287 0.097 0.000 0.942 272 K CB -0.677 31.877 32.500 0.090 0.000 0.724 272 K HN 0.258 nan 8.250 nan 0.000 0.446 273 F N 0.742 120.665 119.950 -0.045 0.000 2.102 273 F HA -0.104 4.424 4.527 0.002 0.000 0.298 273 F C 1.504 177.252 175.800 -0.088 0.000 1.105 273 F CA 1.518 59.482 58.000 -0.060 0.000 1.239 273 F CB -0.246 38.707 39.000 -0.078 0.000 0.991 273 F HN -0.017 nan 8.300 nan 0.000 0.474 274 L N -0.029 121.047 121.223 -0.245 0.000 2.056 274 L HA -0.135 4.207 4.340 0.002 0.000 0.207 274 L C 2.724 179.430 176.870 -0.274 0.000 1.078 274 L CA 1.141 55.684 54.840 -0.495 0.000 0.749 274 L CB -1.198 40.247 42.059 -1.023 0.000 0.901 274 L HN 0.213 nan 8.230 nan 0.000 0.433 275 A N -0.848 121.942 122.820 -0.051 0.000 2.172 275 A HA -0.166 4.155 4.320 0.002 0.000 0.216 275 A C 1.522 179.121 177.584 0.024 0.000 1.154 275 A CA 1.427 53.541 52.037 0.129 0.000 0.701 275 A CB -0.335 18.794 19.000 0.214 0.000 0.789 275 A HN 0.339 nan 8.150 nan 0.000 0.465 276 D N -1.488 118.870 120.400 -0.070 0.000 2.349 276 D HA 0.279 4.920 4.640 0.002 0.000 0.214 276 D C 1.338 177.559 176.300 -0.131 0.000 1.063 276 D CA 1.030 54.987 54.000 -0.071 0.000 0.847 276 D CB 0.363 41.133 40.800 -0.050 0.000 0.933 276 D HN 0.540 nan 8.370 nan 0.000 0.513 277 G N -0.044 108.642 108.800 -0.190 0.000 2.176 277 G HA2 -0.098 3.863 3.960 0.002 0.000 0.232 277 G HA3 -0.098 3.863 3.960 0.002 0.000 0.232 277 G C 0.884 175.592 174.900 -0.319 0.000 0.986 277 G CA 0.114 45.100 45.100 -0.189 0.000 0.643 277 G HN 0.817 nan 8.290 nan 0.000 0.522 278 G N -1.336 107.074 108.800 -0.649 0.000 2.481 278 G HA2 0.012 3.973 3.960 0.002 0.000 0.230 278 G HA3 0.012 3.973 3.960 0.002 0.000 0.230 278 G C 0.538 175.116 174.900 -0.536 0.000 1.210 278 G CA 0.247 44.755 45.100 -0.987 0.000 0.936 278 G HN 1.577 nan 8.290 nan 0.000 0.583 279 C N 1.078 120.338 119.300 -0.067 0.000 2.662 279 C HA 0.604 5.066 4.460 0.002 0.000 0.420 279 C C 1.198 176.240 174.990 0.086 0.000 1.314 279 C CA 0.441 59.562 59.018 0.171 0.000 1.963 279 C CB 0.308 28.163 27.740 0.192 0.000 2.686 279 C HN 0.772 nan 8.230 nan 0.000 0.609 280 S N 1.228 117.014 115.700 0.144 0.000 2.565 280 S HA 0.555 5.027 4.470 0.002 0.000 0.290 280 S C 0.457 175.090 174.600 0.054 0.000 1.150 280 S CA -0.379 57.867 58.200 0.076 0.000 1.058 280 S CB 1.401 64.646 63.200 0.076 0.000 1.032 280 S HN 1.056 nan 8.310 nan 0.000 0.510 281 G N 0.673 109.484 108.800 0.018 0.000 2.298 281 G HA2 0.406 4.367 3.960 0.002 0.000 0.263 281 G HA3 0.406 4.367 3.960 0.002 0.000 0.263 281 G C 1.058 175.954 174.900 -0.007 0.000 1.229 281 G CA 0.032 45.135 45.100 0.006 0.000 0.976 281 G HN 1.385 nan 8.290 nan 0.000 0.459 282 G N 1.228 110.029 108.800 0.002 0.000 2.321 282 G HA2 -0.008 3.954 3.960 0.002 0.000 0.287 282 G HA3 -0.008 3.954 3.960 0.002 0.000 0.287 282 G C 1.196 176.059 174.900 -0.062 0.000 1.018 282 G CA 0.803 45.895 45.100 -0.013 0.000 0.855 282 G HN 1.604 nan 8.290 nan 0.000 0.507 283 A N -1.473 121.300 122.820 -0.079 0.000 1.975 283 A HA 0.557 4.878 4.320 0.002 0.000 0.215 283 A C 0.725 177.951 177.584 -0.597 0.000 1.170 283 A CA 1.279 53.127 52.037 -0.314 0.000 0.656 283 A CB 0.230 19.084 19.000 -0.243 0.000 0.821 283 A HN 0.829 nan 8.150 nan 0.000 0.449 284 Y N -2.025 118.281 120.300 0.009 0.000 2.562 284 Y HA 0.386 4.937 4.550 0.002 0.000 0.345 284 Y C 0.128 176.027 175.900 -0.002 0.000 1.045 284 Y CA -1.134 56.964 58.100 -0.005 0.000 1.028 284 Y CB 1.415 39.857 38.460 -0.030 0.000 1.297 284 Y HN 0.017 nan 8.280 nan 0.000 0.463 285 D N 0.960 121.457 120.400 0.162 0.000 2.277 285 D HA 0.189 4.830 4.640 0.002 0.000 0.209 285 D C 0.008 176.288 176.300 -0.034 0.000 0.970 285 D CA 1.330 55.383 54.000 0.087 0.000 0.874 285 D CB 0.871 41.780 40.800 0.182 0.000 0.982 285 D HN 0.347 nan 8.370 nan 0.000 0.504 286 I N 1.108 121.629 120.570 -0.082 0.000 2.545 286 I HA 0.344 4.515 4.170 0.002 0.000 0.292 286 I C -0.647 175.348 176.117 -0.203 0.000 1.040 286 I CA -0.664 60.495 61.300 -0.236 0.000 1.068 286 I CB 2.923 40.626 38.000 -0.496 0.000 1.251 286 I HN -0.336 nan 8.210 nan 0.000 0.424 287 I N 6.439 126.881 120.570 -0.214 0.000 2.418 287 I HA 0.437 4.608 4.170 0.002 0.000 0.287 287 I C -0.601 175.370 176.117 -0.244 0.000 1.008 287 I CA -0.488 60.656 61.300 -0.259 0.000 1.104 287 I CB 2.033 39.908 38.000 -0.208 0.000 1.264 287 I HN 0.375 nan 8.210 nan 0.000 0.438 288 I N 5.673 126.085 120.570 -0.263 0.000 2.328 288 I HA 0.226 4.397 4.170 0.002 0.000 0.287 288 I C -0.281 175.729 176.117 -0.178 0.000 1.012 288 I CA -0.379 60.806 61.300 -0.191 0.000 1.195 288 I CB 1.274 39.180 38.000 -0.155 0.000 1.350 288 I HN 0.580 nan 8.210 nan 0.000 0.464 289 C N 5.267 124.507 119.300 -0.100 0.000 2.218 289 C HA 0.150 4.612 4.460 0.002 0.000 0.353 289 C C 0.677 175.712 174.990 0.075 0.000 1.070 289 C CA -0.489 58.538 59.018 0.015 0.000 1.497 289 C CB -1.425 26.355 27.740 0.066 0.000 1.951 289 C HN 0.580 nan 8.230 nan 0.000 0.493 290 D N 2.178 122.604 120.400 0.042 0.000 2.357 290 D HA 0.070 4.711 4.640 0.002 0.000 0.242 290 D C 0.728 177.132 176.300 0.174 0.000 1.153 290 D CA 0.566 54.618 54.000 0.087 0.000 0.918 290 D CB 0.678 41.504 40.800 0.044 0.000 1.181 290 D HN 0.572 nan 8.370 nan 0.000 0.435 291 E N 0.804 121.104 120.200 0.166 0.000 2.269 291 E HA -0.225 4.126 4.350 0.002 0.000 0.223 291 E C 1.020 177.545 176.600 -0.126 0.000 1.244 291 E CA 0.524 56.984 56.400 0.100 0.000 0.713 291 E CB -2.635 27.110 29.700 0.074 0.000 1.178 291 E HN 0.538 nan 8.360 nan 0.000 0.370 292 C N -0.586 118.742 119.300 0.048 0.000 2.493 292 C HA 0.052 4.513 4.460 0.002 0.000 0.318 292 C C 1.834 176.827 174.990 0.005 0.000 1.411 292 C CA 0.232 59.260 59.018 0.016 0.000 1.589 292 C CB -1.539 26.251 27.740 0.083 0.000 1.595 292 C HN 0.572 nan 8.230 nan 0.000 0.600 293 H N -1.520 117.583 119.070 0.054 0.000 2.654 293 H HA 0.190 4.747 4.556 0.002 0.000 0.264 293 H C 0.550 175.881 175.328 0.006 0.000 0.954 293 H CA 0.139 56.208 56.048 0.036 0.000 1.199 293 H CB -0.618 29.155 29.762 0.018 0.000 1.446 293 H HN 0.396 nan 8.280 nan 0.000 0.516 294 S N 2.440 117.809 115.700 -0.553 0.000 2.525 294 S HA 0.046 4.517 4.470 0.002 0.000 0.285 294 S C 0.973 175.417 174.600 -0.260 0.000 1.283 294 S CA 0.513 58.508 58.200 -0.341 0.000 1.072 294 S CB 0.647 63.645 63.200 -0.337 0.000 0.867 294 S HN 0.650 nan 8.310 nan 0.000 0.492 295 T N -0.810 113.605 114.554 -0.232 0.000 3.258 295 T HA 0.136 4.487 4.350 0.002 0.000 0.263 295 T C -0.013 174.453 174.700 -0.389 0.000 0.983 295 T CA -0.854 61.011 62.100 -0.391 0.000 0.907 295 T CB -0.480 68.183 68.868 -0.342 0.000 1.096 295 T HN 0.682 nan 8.240 nan 0.000 0.556 296 D N 1.032 121.247 120.400 -0.309 0.000 2.264 296 D HA 0.140 4.781 4.640 0.002 0.000 0.249 296 D C 1.341 177.446 176.300 -0.325 0.000 1.070 296 D CA -0.200 53.641 54.000 -0.266 0.000 0.912 296 D CB 1.883 42.571 40.800 -0.187 0.000 1.193 296 D HN 0.226 nan 8.370 nan 0.000 0.427 297 S N 2.090 117.615 115.700 -0.292 0.000 2.372 297 S HA -0.277 4.194 4.470 0.002 0.000 0.227 297 S C 1.768 176.217 174.600 -0.252 0.000 1.044 297 S CA 1.873 59.899 58.200 -0.290 0.000 1.050 297 S CB -1.100 61.953 63.200 -0.245 0.000 0.901 297 S HN 0.641 nan 8.310 nan 0.000 0.447 298 T N 1.865 116.313 114.554 -0.177 0.000 2.746 298 T HA -0.080 4.271 4.350 0.002 0.000 0.267 298 T C 2.014 176.552 174.700 -0.269 0.000 1.039 298 T CA 1.964 63.991 62.100 -0.121 0.000 1.142 298 T CB -0.996 67.856 68.868 -0.027 0.000 0.866 298 T HN 0.637 nan 8.240 nan 0.000 0.444 299 T N 2.382 116.701 114.554 -0.392 0.000 2.777 299 T HA -0.013 4.338 4.350 0.002 0.000 0.266 299 T C 1.947 176.257 174.700 -0.650 0.000 1.040 299 T CA 0.696 62.340 62.100 -0.760 0.000 1.141 299 T CB -0.240 68.262 68.868 -0.610 0.000 0.868 299 T HN 0.187 nan 8.240 nan 0.000 0.444 300 I N 1.120 121.372 120.570 -0.531 0.000 2.142 300 I HA -0.082 4.089 4.170 0.002 0.000 0.240 300 I C 2.393 178.245 176.117 -0.440 0.000 1.078 300 I CA 1.171 62.085 61.300 -0.643 0.000 1.343 300 I CB -1.404 36.097 38.000 -0.831 0.000 1.046 300 I HN 0.245 nan 8.210 nan 0.000 0.405 301 L N 0.494 121.508 121.223 -0.347 0.000 2.042 301 L HA -0.169 4.172 4.340 0.002 0.000 0.210 301 L C 2.547 179.334 176.870 -0.138 0.000 1.076 301 L CA 1.649 56.351 54.840 -0.229 0.000 0.749 301 L CB -0.749 41.191 42.059 -0.199 0.000 0.893 301 L HN 0.308 nan 8.230 nan 0.000 0.432 302 G N -0.101 108.604 108.800 -0.157 0.000 2.414 302 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 302 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 302 G C 1.513 176.464 174.900 0.085 0.000 1.188 302 G CA 0.727 45.860 45.100 0.055 0.000 0.783 302 G HN 0.321 nan 8.290 nan 0.000 0.537 303 I N 1.371 121.896 120.570 -0.074 0.000 2.286 303 I HA -0.100 4.072 4.170 0.002 0.000 0.248 303 I C 3.046 179.243 176.117 0.134 0.000 1.115 303 I CA 0.930 62.266 61.300 0.059 0.000 1.392 303 I CB -0.462 37.583 38.000 0.074 0.000 1.065 303 I HN 0.269 nan 8.210 nan 0.000 0.418 304 G N 0.384 109.273 108.800 0.148 0.000 2.418 304 G HA2 -0.226 3.736 3.960 0.002 0.000 0.217 304 G HA3 -0.226 3.736 3.960 0.002 0.000 0.217 304 G C 1.644 176.605 174.900 0.103 0.000 1.158 304 G CA 1.341 46.533 45.100 0.153 0.000 0.771 304 G HN 0.266 nan 8.290 nan 0.000 0.545 305 T N 0.908 115.521 114.554 0.098 0.000 2.684 305 T HA -0.146 4.206 4.350 0.002 0.000 0.267 305 T C 2.548 177.347 174.700 0.166 0.000 1.036 305 T CA 1.403 63.577 62.100 0.123 0.000 1.148 305 T CB -0.376 68.592 68.868 0.168 0.000 0.863 305 T HN 0.054 nan 8.240 nan 0.000 0.436 306 V N 1.609 121.640 119.914 0.196 0.000 2.255 306 V HA -0.138 3.983 4.120 0.002 0.000 0.247 306 V C 2.435 178.587 176.094 0.098 0.000 1.051 306 V CA 1.596 63.977 62.300 0.136 0.000 1.018 306 V CB -0.719 31.119 31.823 0.026 0.000 0.641 306 V HN 0.456 nan 8.190 nan 0.000 0.445 307 L N 0.099 121.380 121.223 0.096 0.000 2.549 307 L HA -0.163 4.178 4.340 0.002 0.000 0.230 307 L C 1.929 178.835 176.870 0.059 0.000 1.162 307 L CA 1.530 56.432 54.840 0.103 0.000 0.834 307 L CB -0.455 41.657 42.059 0.089 0.000 0.947 307 L HN 0.437 nan 8.230 nan 0.000 0.452 308 D N -1.296 119.129 120.400 0.042 0.000 2.423 308 D HA -0.059 4.582 4.640 0.002 0.000 0.208 308 D C 1.882 178.163 176.300 -0.032 0.000 1.068 308 D CA 0.513 54.517 54.000 0.007 0.000 0.860 308 D CB 0.450 41.266 40.800 0.027 0.000 0.992 308 D HN 0.257 nan 8.370 nan 0.000 0.504 309 Q N -0.654 119.136 119.800 -0.016 0.000 2.280 309 Q HA 0.370 4.711 4.340 0.002 0.000 0.244 309 Q C 1.873 177.834 176.000 -0.064 0.000 0.847 309 Q CA 0.332 56.117 55.803 -0.029 0.000 0.945 309 Q CB 0.725 29.478 28.738 0.025 0.000 1.115 309 Q HN 0.164 nan 8.270 nan 0.000 0.513 310 A N 2.381 125.159 122.820 -0.070 0.000 1.859 310 A HA -0.336 3.985 4.320 0.002 0.000 0.218 310 A C 1.987 179.430 177.584 -0.235 0.000 1.209 310 A CA 2.151 54.145 52.037 -0.072 0.000 0.639 310 A CB -0.664 18.376 19.000 0.068 0.000 0.835 310 A HN 0.447 nan 8.150 nan 0.000 0.450 311 E N -1.261 118.517 120.200 -0.702 0.000 2.038 311 E HA -0.186 4.165 4.350 0.002 0.000 0.195 311 E C 2.042 178.478 176.600 -0.273 0.000 1.000 311 E CA 1.834 57.818 56.400 -0.694 0.000 0.803 311 E CB -0.284 28.755 29.700 -1.102 0.000 0.750 311 E HN 0.562 nan 8.360 nan 0.000 0.448 312 T N 0.368 114.786 114.554 -0.227 0.000 2.803 312 T HA -0.141 4.210 4.350 0.002 0.000 0.269 312 T C 1.667 176.328 174.700 -0.065 0.000 1.052 312 T CA 1.201 63.231 62.100 -0.116 0.000 1.136 312 T CB -0.230 68.584 68.868 -0.091 0.000 0.864 312 T HN 0.337 nan 8.240 nan 0.000 0.467 313 A N 0.197 122.985 122.820 -0.054 0.000 2.206 313 A HA 0.484 4.805 4.320 0.002 0.000 0.211 313 A C 1.936 179.526 177.584 0.009 0.000 1.158 313 A CA 0.977 53.012 52.037 -0.003 0.000 0.761 313 A CB -0.578 18.445 19.000 0.038 0.000 0.801 313 A HN 0.760 nan 8.150 nan 0.000 0.473 314 G N -2.378 106.418 108.800 -0.006 0.000 2.144 314 G HA2 0.162 4.123 3.960 0.002 0.000 0.218 314 G HA3 0.162 4.123 3.960 0.002 0.000 0.218 314 G C 0.288 175.221 174.900 0.056 0.000 0.988 314 G CA 0.151 45.262 45.100 0.020 0.000 0.659 314 G HN 1.494 nan 8.290 nan 0.000 0.522 315 A N -0.288 122.577 122.820 0.074 0.000 2.354 315 A HA 0.798 5.119 4.320 0.002 0.000 0.269 315 A C 1.163 178.861 177.584 0.191 0.000 1.109 315 A CA 0.354 52.463 52.037 0.120 0.000 0.800 315 A CB 0.492 19.573 19.000 0.135 0.000 1.045 315 A HN 0.366 nan 8.150 nan 0.000 0.489 316 R N -0.051 120.509 120.500 0.101 0.000 2.206 316 R HA 0.223 4.564 4.340 0.002 0.000 0.198 316 R C -0.659 175.602 176.300 -0.064 0.000 0.986 316 R CA 0.369 56.510 56.100 0.068 0.000 1.029 316 R CB 0.180 30.481 30.300 0.001 0.000 0.966 316 R HN 0.573 nan 8.270 nan 0.000 0.487 317 L N 0.604 121.742 121.223 -0.142 0.000 2.470 317 L HA 0.399 4.740 4.340 0.002 0.000 0.268 317 L C -1.433 175.290 176.870 -0.245 0.000 0.964 317 L CA -0.668 53.998 54.840 -0.289 0.000 0.839 317 L CB 2.274 44.100 42.059 -0.388 0.000 1.276 317 L HN -0.324 nan 8.230 nan 0.000 0.403 318 V N 5.594 125.341 119.914 -0.278 0.000 2.459 318 V HA 0.619 4.740 4.120 0.002 0.000 0.295 318 V C -0.513 175.438 176.094 -0.238 0.000 1.029 318 V CA -0.589 61.601 62.300 -0.183 0.000 0.874 318 V CB 1.935 33.721 31.823 -0.062 0.000 0.985 318 V HN 0.528 nan 8.190 nan 0.000 0.438 319 V N 6.443 126.235 119.914 -0.202 0.000 2.448 319 V HA 0.466 4.587 4.120 0.002 0.000 0.295 319 V C -0.258 175.752 176.094 -0.141 0.000 1.025 319 V CA -0.562 61.629 62.300 -0.182 0.000 0.859 319 V CB 1.837 33.584 31.823 -0.127 0.000 0.988 319 V HN 0.632 nan 8.190 nan 0.000 0.431 320 L N 4.926 126.044 121.223 -0.175 0.000 2.272 320 L HA 0.733 5.075 4.340 0.002 0.000 0.284 320 L C 0.386 177.280 176.870 0.042 0.000 1.045 320 L CA -0.223 54.567 54.840 -0.083 0.000 0.842 320 L CB 1.066 43.022 42.059 -0.172 0.000 1.224 320 L HN 0.734 nan 8.230 nan 0.000 0.430 321 A N 2.580 125.448 122.820 0.080 0.000 2.324 321 A HA 0.864 5.185 4.320 0.002 0.000 0.330 321 A C -0.162 177.543 177.584 0.202 0.000 1.165 321 A CA -0.403 51.718 52.037 0.139 0.000 0.813 321 A CB 1.826 20.878 19.000 0.086 0.000 1.197 321 A HN 0.550 nan 8.150 nan 0.000 0.484 322 T N -0.467 114.235 114.554 0.245 0.000 2.831 322 T HA 0.486 4.837 4.350 0.002 0.000 0.333 322 T C 0.142 174.921 174.700 0.133 0.000 1.684 322 T CA 0.432 62.673 62.100 0.235 0.000 1.049 322 T CB 0.902 69.944 68.868 0.290 0.000 1.518 322 T HN 1.593 nan 8.240 nan 0.000 0.491 323 A N 1.441 124.285 122.820 0.040 0.000 2.267 323 A HA 0.421 4.742 4.320 0.002 0.000 0.213 323 A C 0.995 178.516 177.584 -0.103 0.000 1.192 323 A CA 1.013 53.041 52.037 -0.016 0.000 0.851 323 A CB -0.104 18.888 19.000 -0.013 0.000 0.881 323 A HN 1.258 nan 8.150 nan 0.000 0.494 324 T N -0.602 113.857 114.554 -0.159 0.000 3.317 324 T HA 0.449 4.801 4.350 0.002 0.000 0.361 324 T C -3.049 171.563 174.700 -0.147 0.000 1.499 324 T CA -1.873 60.116 62.100 -0.185 0.000 1.529 324 T CB 1.220 69.936 68.868 -0.254 0.000 0.997 324 T HN 0.081 nan 8.240 nan 0.000 0.624 325 P HA 0.183 nan 4.420 nan 0.000 0.269 325 P C -1.884 175.349 177.300 -0.113 0.000 1.215 325 P CA -0.846 62.093 63.100 -0.268 0.000 0.780 325 P CB 0.486 31.788 31.700 -0.664 0.000 0.898 326 P HA -0.217 nan 4.420 nan 0.000 0.214 326 P C 0.984 178.277 177.300 -0.012 0.000 1.099 326 P CA 2.276 65.382 63.100 0.009 0.000 0.976 326 P CB -0.557 31.156 31.700 0.022 0.000 0.774 327 G N -1.098 107.682 108.800 -0.033 0.000 3.515 327 G HA2 0.409 4.370 3.960 0.002 0.000 0.288 327 G HA3 0.409 4.370 3.960 0.002 0.000 0.288 327 G C -0.490 174.381 174.900 -0.049 0.000 1.012 327 G CA 0.035 45.116 45.100 -0.032 0.000 1.689 327 G HN 0.360 nan 8.290 nan 0.000 0.572 328 S N -0.276 115.389 115.700 -0.058 0.000 2.548 328 S HA 0.689 5.160 4.470 0.002 0.000 0.286 328 S C -0.623 173.941 174.600 -0.061 0.000 1.098 328 S CA -0.839 57.320 58.200 -0.069 0.000 0.930 328 S CB 2.406 65.544 63.200 -0.104 0.000 1.070 328 S HN 0.446 nan 8.310 nan 0.000 0.480 329 V N 2.091 121.972 119.914 -0.055 0.000 2.837 329 V HA 0.539 4.660 4.120 0.002 0.000 0.310 329 V C 0.165 176.221 176.094 -0.062 0.000 1.059 329 V CA -0.296 61.972 62.300 -0.053 0.000 1.004 329 V CB 1.639 33.437 31.823 -0.042 0.000 1.045 329 V HN 1.110 nan 8.190 nan 0.000 0.465 330 T N 5.536 120.050 114.554 -0.068 0.000 2.867 330 T HA 0.318 4.669 4.350 0.002 0.000 0.297 330 T C -0.220 174.443 174.700 -0.062 0.000 0.989 330 T CA 0.409 62.462 62.100 -0.078 0.000 1.159 330 T CB 0.363 69.173 68.868 -0.097 0.000 0.928 330 T HN 0.974 nan 8.240 nan 0.000 0.538 331 V N 2.575 122.457 119.914 -0.054 0.000 2.667 331 V HA 0.714 4.836 4.120 0.002 0.000 0.308 331 V C -2.626 173.453 176.094 -0.024 0.000 1.048 331 V CA -2.873 59.403 62.300 -0.039 0.000 0.928 331 V CB 0.916 32.716 31.823 -0.038 0.000 1.004 331 V HN 0.527 nan 8.190 nan 0.000 0.444 332 P HA 0.159 nan 4.420 nan 0.000 0.266 332 P C -0.778 176.536 177.300 0.022 0.000 1.195 332 P CA 0.388 63.493 63.100 0.008 0.000 0.768 332 P CB 0.012 31.714 31.700 0.004 0.000 0.838 333 H N 5.132 124.181 119.070 -0.033 0.000 2.476 333 H HA 0.161 4.718 4.556 0.002 0.000 0.328 333 H C -1.477 173.847 175.328 -0.007 0.000 1.073 333 H CA -2.109 53.923 56.048 -0.027 0.000 1.229 333 H CB 1.664 31.400 29.762 -0.043 0.000 1.432 333 H HN 0.304 nan 8.280 nan 0.000 0.477 334 P HA -0.125 nan 4.420 nan 0.000 0.218 334 P C 0.181 177.542 177.300 0.102 0.000 1.146 334 P CA 1.214 64.301 63.100 -0.022 0.000 0.813 334 P CB 0.484 32.123 31.700 -0.102 0.000 0.778 335 N N -0.882 117.988 118.700 0.284 0.000 2.280 335 N HA 0.172 4.913 4.740 0.002 0.000 0.192 335 N C 0.267 175.881 175.510 0.173 0.000 1.109 335 N CA -0.155 53.029 53.050 0.223 0.000 0.855 335 N CB 0.163 38.792 38.487 0.237 0.000 0.974 335 N HN 0.188 nan 8.380 nan 0.000 0.482 336 I N 0.758 121.445 120.570 0.194 0.000 2.382 336 I HA 0.164 4.335 4.170 0.002 0.000 0.286 336 I C -0.272 175.925 176.117 0.134 0.000 1.002 336 I CA -0.626 60.746 61.300 0.119 0.000 1.135 336 I CB 1.778 39.796 38.000 0.030 0.000 1.288 336 I HN 0.005 nan 8.210 nan 0.000 0.448 337 E N 6.658 126.940 120.200 0.137 0.000 2.229 337 E HA 0.214 4.565 4.350 0.002 0.000 0.283 337 E C -0.764 175.958 176.600 0.203 0.000 1.030 337 E CA -0.428 56.056 56.400 0.140 0.000 0.836 337 E CB 0.950 30.714 29.700 0.108 0.000 1.068 337 E HN 0.524 nan 8.360 nan 0.000 0.401 338 E N 3.302 123.644 120.200 0.237 0.000 2.055 338 E HA 0.255 4.606 4.350 0.002 0.000 0.274 338 E C -1.052 175.747 176.600 0.333 0.000 0.949 338 E CA -0.541 56.089 56.400 0.382 0.000 0.775 338 E CB 1.705 31.651 29.700 0.410 0.000 1.097 338 E HN 0.184 nan 8.360 nan 0.000 0.404 339 V N 2.631 122.667 119.914 0.204 0.000 2.378 339 V HA 0.392 4.513 4.120 0.002 0.000 0.288 339 V C 0.407 176.295 176.094 -0.343 0.000 1.016 339 V CA -0.888 61.413 62.300 0.002 0.000 0.840 339 V CB 1.247 33.050 31.823 -0.032 0.000 0.994 339 V HN 0.759 nan 8.190 nan 0.000 0.431 340 A N 5.731 128.194 122.820 -0.594 0.000 2.425 340 A HA 0.621 4.942 4.320 0.002 0.000 0.242 340 A C -0.130 177.108 177.584 -0.578 0.000 1.077 340 A CA -0.089 51.235 52.037 -1.189 0.000 0.781 340 A CB 0.205 18.733 19.000 -0.786 0.000 1.020 340 A HN 0.811 nan 8.150 nan 0.000 0.494 341 L N 1.224 122.137 121.223 -0.517 0.000 2.399 341 L HA 0.500 4.841 4.340 0.002 0.000 0.265 341 L C 1.011 177.783 176.870 -0.164 0.000 1.089 341 L CA -0.208 54.479 54.840 -0.255 0.000 0.802 341 L CB 1.632 43.593 42.059 -0.164 0.000 1.180 341 L HN 0.989 nan 8.230 nan 0.000 0.454 342 S N -1.209 114.432 115.700 -0.098 0.000 2.855 342 S HA 0.300 4.771 4.470 0.002 0.000 0.308 342 S C 0.658 175.242 174.600 -0.026 0.000 1.077 342 S CA 0.089 58.254 58.200 -0.058 0.000 0.896 342 S CB 1.261 64.429 63.200 -0.053 0.000 1.339 342 S HN 0.604 nan 8.310 nan 0.000 0.602 343 S N -0.702 114.989 115.700 -0.015 0.000 2.558 343 S HA 0.174 4.645 4.470 0.002 0.000 0.217 343 S C 0.531 175.128 174.600 -0.005 0.000 0.975 343 S CA -0.038 58.160 58.200 -0.002 0.000 0.912 343 S CB -0.707 62.492 63.200 -0.001 0.000 0.776 343 S HN 0.662 nan 8.310 nan 0.000 0.526 344 T N 2.472 117.016 114.554 -0.016 0.000 2.794 344 T HA 0.608 4.960 4.350 0.002 0.000 0.296 344 T C 0.171 174.858 174.700 -0.022 0.000 0.949 344 T CA 0.596 62.685 62.100 -0.018 0.000 1.101 344 T CB 0.621 69.475 68.868 -0.024 0.000 0.905 344 T HN 0.799 nan 8.240 nan 0.000 0.516 345 G N 2.630 111.420 108.800 -0.017 0.000 2.343 345 G HA2 0.170 4.131 3.960 0.002 0.000 0.298 345 G HA3 0.170 4.131 3.960 0.002 0.000 0.298 345 G C 0.180 175.074 174.900 -0.010 0.000 1.644 345 G CA -0.648 44.439 45.100 -0.021 0.000 0.958 345 G HN 0.479 nan 8.290 nan 0.000 0.702 346 E N 0.152 120.343 120.200 -0.014 0.000 2.385 346 E HA 0.061 4.412 4.350 0.002 0.000 0.194 346 E C 0.862 177.464 176.600 0.003 0.000 1.013 346 E CA 0.483 56.879 56.400 -0.006 0.000 0.866 346 E CB 0.608 30.302 29.700 -0.010 0.000 0.832 346 E HN 0.535 nan 8.360 nan 0.000 0.500 347 I N 3.166 123.738 120.570 0.004 0.000 2.328 347 I HA 0.253 4.424 4.170 0.002 0.000 0.287 347 I C -2.447 173.712 176.117 0.071 0.000 1.012 347 I CA -2.575 58.741 61.300 0.027 0.000 1.195 347 I CB 1.506 39.508 38.000 0.004 0.000 1.350 347 I HN -0.286 nan 8.210 nan 0.000 0.464 348 P HA 0.131 nan 4.420 nan 0.000 0.271 348 P C -0.966 176.470 177.300 0.226 0.000 1.216 348 P CA 0.056 63.218 63.100 0.104 0.000 0.776 348 P CB 0.358 32.084 31.700 0.045 0.000 0.881 349 F N 4.216 124.183 119.950 0.029 0.000 3.152 349 F HA 0.259 4.787 4.527 0.002 0.000 0.367 349 F C -0.807 175.114 175.800 0.202 0.000 1.272 349 F CA -0.565 57.506 58.000 0.117 0.000 1.172 349 F CB 0.350 39.426 39.000 0.127 0.000 1.552 349 F HN 0.267 nan 8.300 nan 0.000 0.616 350 Y N 4.204 124.273 120.300 -0.385 0.000 3.054 350 Y HA -0.137 4.414 4.550 0.002 0.000 0.210 350 Y C 1.458 177.271 175.900 -0.145 0.000 1.212 350 Y CA 1.551 59.456 58.100 -0.324 0.000 1.118 350 Y CB -1.232 36.929 38.460 -0.497 0.000 1.292 350 Y HN 1.113 nan 8.280 nan 0.000 0.533 351 G N -2.181 106.617 108.800 -0.003 0.000 2.284 351 G HA2 -0.328 3.633 3.960 0.002 0.000 0.230 351 G HA3 -0.328 3.633 3.960 0.002 0.000 0.230 351 G C 0.664 175.592 174.900 0.046 0.000 1.021 351 G CA 0.495 45.605 45.100 0.018 0.000 0.619 351 G HN 0.405 nan 8.290 nan 0.000 0.510 352 K N 0.347 120.802 120.400 0.093 0.000 2.512 352 K HA 0.970 5.291 4.320 0.002 0.000 0.272 352 K C 0.286 176.961 176.600 0.126 0.000 1.033 352 K CA 0.340 56.684 56.287 0.095 0.000 1.096 352 K CB 1.021 33.582 32.500 0.102 0.000 1.498 352 K HN 1.149 nan 8.250 nan 0.000 0.629 353 A N -0.022 122.858 122.820 0.101 0.000 2.587 353 A HA 0.694 5.015 4.320 0.002 0.000 0.293 353 A C -1.433 176.159 177.584 0.015 0.000 1.087 353 A CA -0.651 51.435 52.037 0.081 0.000 0.692 353 A CB 0.814 19.835 19.000 0.034 0.000 1.291 353 A HN 0.450 nan 8.150 nan 0.000 0.407 354 I N 1.668 122.223 120.570 -0.025 0.000 2.362 354 I HA 0.358 4.529 4.170 0.002 0.000 0.289 354 I C -2.555 173.506 176.117 -0.093 0.000 0.994 354 I CA -2.164 59.066 61.300 -0.118 0.000 1.158 354 I CB 2.272 40.136 38.000 -0.227 0.000 1.315 354 I HN 0.299 nan 8.210 nan 0.000 0.451 355 P HA 0.283 nan 4.420 nan 0.000 0.282 355 P C 0.902 178.146 177.300 -0.093 0.000 1.262 355 P CA -0.184 62.869 63.100 -0.079 0.000 0.773 355 P CB 1.023 32.678 31.700 -0.076 0.000 0.879 356 I N 2.890 123.418 120.570 -0.070 0.000 2.194 356 I HA -0.275 3.897 4.170 0.002 0.000 0.246 356 I C 2.196 178.267 176.117 -0.077 0.000 1.093 356 I CA 1.570 62.828 61.300 -0.070 0.000 1.355 356 I CB -0.325 37.649 38.000 -0.043 0.000 1.046 356 I HN 0.526 nan 8.210 nan 0.000 0.413 357 E N 0.084 120.246 120.200 -0.063 0.000 2.463 357 E HA -0.231 4.120 4.350 0.002 0.000 0.201 357 E C 1.725 178.276 176.600 -0.082 0.000 1.045 357 E CA 1.406 57.773 56.400 -0.055 0.000 0.872 357 E CB -0.480 29.198 29.700 -0.038 0.000 0.797 357 E HN 0.320 nan 8.360 nan 0.000 0.538 358 T N 0.847 115.326 114.554 -0.125 0.000 3.067 358 T HA 0.110 4.461 4.350 0.002 0.000 0.261 358 T C 1.660 176.150 174.700 -0.350 0.000 1.110 358 T CA 0.850 62.841 62.100 -0.181 0.000 1.113 358 T CB -0.134 68.626 68.868 -0.179 0.000 0.917 358 T HN 0.494 nan 8.240 nan 0.000 0.499 359 I N -2.526 117.844 120.570 -0.333 0.000 4.310 359 I HA 0.491 4.662 4.170 0.002 0.000 0.328 359 I C 0.258 176.300 176.117 -0.124 0.000 1.406 359 I CA -0.601 60.398 61.300 -0.503 0.000 1.174 359 I CB 0.215 37.986 38.000 -0.382 0.000 1.279 359 I HN -0.158 nan 8.210 nan 0.000 0.471 360 K N 3.223 123.586 120.400 -0.061 0.000 2.171 360 K HA 0.526 4.847 4.320 0.002 0.000 0.274 360 K C 0.181 176.815 176.600 0.056 0.000 1.110 360 K CA 0.625 56.916 56.287 0.007 0.000 0.952 360 K CB -0.176 32.319 32.500 -0.010 0.000 1.309 360 K HN 0.555 nan 8.250 nan 0.000 0.414 361 G N 2.084 110.945 108.800 0.101 0.000 2.911 361 G HA2 0.284 4.245 3.960 0.002 0.000 0.686 361 G HA3 0.284 4.245 3.960 0.002 0.000 0.686 361 G C 0.015 175.024 174.900 0.183 0.000 1.136 361 G CA -0.558 44.603 45.100 0.103 0.000 0.764 361 G HN 1.143 nan 8.290 nan 0.000 0.626 362 G N 0.598 109.447 108.800 0.081 0.000 2.631 362 G HA2 0.307 4.269 3.960 0.002 0.000 0.504 362 G HA3 0.307 4.269 3.960 0.002 0.000 0.504 362 G C -0.368 174.411 174.900 -0.202 0.000 1.306 362 G CA 0.063 45.143 45.100 -0.033 0.000 0.897 362 G HN 1.333 nan 8.290 nan 0.000 0.520 363 R N 0.612 120.864 120.500 -0.414 0.000 2.338 363 R HA 0.642 4.983 4.340 0.002 0.000 0.317 363 R C -0.619 175.359 176.300 -0.536 0.000 0.968 363 R CA -0.809 55.120 56.100 -0.284 0.000 0.849 363 R CB 1.342 31.566 30.300 -0.126 0.000 1.128 363 R HN 0.626 nan 8.270 nan 0.000 0.448 364 H N 2.227 121.438 119.070 0.236 0.000 2.851 364 H HA 0.324 4.881 4.556 0.002 0.000 0.372 364 H C -1.283 173.918 175.328 -0.211 0.000 1.158 364 H CA -0.945 55.138 56.048 0.057 0.000 1.159 364 H CB 2.449 32.196 29.762 -0.024 0.000 1.757 364 H HN 0.223 nan 8.280 nan 0.000 0.546 365 L N 3.181 124.121 121.223 -0.471 0.000 2.325 365 L HA 0.490 4.831 4.340 0.002 0.000 0.281 365 L C -1.118 175.467 176.870 -0.475 0.000 1.004 365 L CA -0.349 54.004 54.840 -0.812 0.000 0.823 365 L CB 0.780 41.866 42.059 -1.621 0.000 1.236 365 L HN 0.503 nan 8.230 nan 0.000 0.415 366 I N 5.557 125.900 120.570 -0.378 0.000 2.355 366 I HA 0.312 4.483 4.170 0.002 0.000 0.288 366 I C -0.842 175.181 176.117 -0.155 0.000 0.999 366 I CA -0.348 60.826 61.300 -0.211 0.000 1.163 366 I CB 1.106 39.025 38.000 -0.135 0.000 1.316 366 I HN 0.466 nan 8.210 nan 0.000 0.454 367 F N 5.033 125.038 119.950 0.091 0.000 2.420 367 F HA 0.330 4.858 4.527 0.002 0.000 0.352 367 F C 0.319 176.231 175.800 0.187 0.000 1.108 367 F CA -0.173 57.900 58.000 0.122 0.000 1.162 367 F CB 0.912 39.967 39.000 0.092 0.000 1.118 367 F HN 0.376 nan 8.300 nan 0.000 0.510 368 C N 3.926 123.448 119.300 0.369 0.000 2.498 368 C HA 0.203 4.664 4.460 0.002 0.000 0.316 368 C C 1.487 176.633 174.990 0.259 0.000 1.209 368 C CA -0.765 58.455 59.018 0.336 0.000 1.518 368 C CB 0.969 28.912 27.740 0.339 0.000 2.147 368 C HN 0.941 nan 8.230 nan 0.000 0.483 369 H N 1.159 120.313 119.070 0.139 0.000 2.518 369 H HA -0.026 4.531 4.556 0.002 0.000 0.289 369 H C 0.545 175.912 175.328 0.064 0.000 1.051 369 H CA 1.585 57.687 56.048 0.090 0.000 1.280 369 H CB 0.094 29.906 29.762 0.082 0.000 1.380 369 H HN 0.627 nan 8.280 nan 0.000 0.566 370 S N -0.779 114.571 115.700 -0.583 0.000 2.588 370 S HA 0.374 4.846 4.470 0.002 0.000 0.275 370 S C 0.548 174.940 174.600 -0.346 0.000 1.130 370 S CA -0.948 56.944 58.200 -0.514 0.000 0.855 370 S CB 2.846 65.629 63.200 -0.696 0.000 1.116 370 S HN 0.199 nan 8.310 nan 0.000 0.472 371 K N 1.108 121.246 120.400 -0.437 0.000 2.097 371 K HA -0.081 4.240 4.320 0.002 0.000 0.206 371 K C 1.897 178.259 176.600 -0.397 0.000 1.049 371 K CA 1.226 57.095 56.287 -0.697 0.000 0.933 371 K CB -0.237 31.590 32.500 -1.122 0.000 0.717 371 K HN 0.627 nan 8.250 nan 0.000 0.442 372 K N 1.791 122.030 120.400 -0.269 0.000 2.032 372 K HA -0.166 4.155 4.320 0.002 0.000 0.209 372 K C 1.964 178.515 176.600 -0.083 0.000 1.048 372 K CA 1.548 57.748 56.287 -0.145 0.000 0.927 372 K CB 0.107 32.539 32.500 -0.114 0.000 0.712 372 K HN 0.005 nan 8.250 nan 0.000 0.441 373 K N -0.052 120.303 120.400 -0.076 0.000 2.148 373 K HA -0.105 4.216 4.320 0.002 0.000 0.204 373 K C 2.221 178.856 176.600 0.058 0.000 1.050 373 K CA 1.199 57.492 56.287 0.010 0.000 0.942 373 K CB -0.133 32.410 32.500 0.073 0.000 0.724 373 K HN 0.275 nan 8.250 nan 0.000 0.446 374 C N 1.546 120.867 119.300 0.035 0.000 2.413 374 C HA -0.133 4.328 4.460 0.002 0.000 0.276 374 C C 2.183 177.241 174.990 0.113 0.000 1.248 374 C CA 0.831 59.909 59.018 0.101 0.000 1.742 374 C CB -0.685 27.125 27.740 0.117 0.000 2.017 374 C HN 0.487 nan 8.230 nan 0.000 0.481 375 D N 0.450 120.896 120.400 0.078 0.000 2.084 375 D HA -0.101 4.540 4.640 0.002 0.000 0.196 375 D C 2.107 178.445 176.300 0.063 0.000 0.985 375 D CA 1.212 55.265 54.000 0.088 0.000 0.826 375 D CB -0.531 40.306 40.800 0.062 0.000 0.978 375 D HN 0.624 nan 8.370 nan 0.000 0.456 376 E N 0.669 120.895 120.200 0.044 0.000 2.031 376 E HA -0.131 4.220 4.350 0.002 0.000 0.193 376 E C 2.369 179.003 176.600 0.056 0.000 0.994 376 E CA 0.325 56.748 56.400 0.039 0.000 0.800 376 E CB -0.177 29.536 29.700 0.022 0.000 0.752 376 E HN 0.187 nan 8.360 nan 0.000 0.447 377 L N 0.800 122.072 121.223 0.082 0.000 1.989 377 L HA -0.242 4.099 4.340 0.002 0.000 0.211 377 L C 2.530 179.445 176.870 0.075 0.000 1.071 377 L CA 1.452 56.353 54.840 0.102 0.000 0.749 377 L CB -0.390 41.770 42.059 0.167 0.000 0.890 377 L HN 0.160 nan 8.230 nan 0.000 0.431 378 A N -0.327 122.540 122.820 0.078 0.000 1.917 378 A HA -0.276 4.045 4.320 0.002 0.000 0.219 378 A C 2.399 180.012 177.584 0.049 0.000 1.182 378 A CA 2.072 54.147 52.037 0.064 0.000 0.633 378 A CB -0.910 18.135 19.000 0.076 0.000 0.819 378 A HN 0.610 nan 8.150 nan 0.000 0.448 379 A N -0.241 122.608 122.820 0.048 0.000 1.845 379 A HA -0.157 4.164 4.320 0.002 0.000 0.215 379 A C 2.068 179.671 177.584 0.031 0.000 1.195 379 A CA 2.439 54.499 52.037 0.037 0.000 0.616 379 A CB -0.548 18.473 19.000 0.034 0.000 0.832 379 A HN 0.456 nan 8.150 nan 0.000 0.443 380 K N 0.109 120.530 120.400 0.034 0.000 2.059 380 K HA -0.144 4.177 4.320 0.002 0.000 0.212 380 K C 1.749 178.363 176.600 0.023 0.000 1.050 380 K CA 1.948 58.252 56.287 0.029 0.000 0.927 380 K CB -0.669 31.852 32.500 0.037 0.000 0.714 380 K HN 0.500 nan 8.250 nan 0.000 0.447 381 L N -0.362 120.877 121.223 0.025 0.000 2.056 381 L HA -0.120 4.221 4.340 0.002 0.000 0.207 381 L C 2.371 179.251 176.870 0.017 0.000 1.078 381 L CA 1.336 56.186 54.840 0.016 0.000 0.749 381 L CB -0.519 41.549 42.059 0.015 0.000 0.901 381 L HN 0.143 nan 8.230 nan 0.000 0.433 382 S N 0.205 115.919 115.700 0.022 0.000 2.382 382 S HA -0.111 4.360 4.470 0.002 0.000 0.228 382 S C 1.660 176.270 174.600 0.017 0.000 1.027 382 S CA 1.205 59.417 58.200 0.021 0.000 0.991 382 S CB -0.444 62.770 63.200 0.024 0.000 0.823 382 S HN 0.580 nan 8.310 nan 0.000 0.469 383 G N 0.025 108.835 108.800 0.016 0.000 3.340 383 G HA2 0.293 4.254 3.960 0.002 0.000 0.240 383 G HA3 0.293 4.254 3.960 0.002 0.000 0.240 383 G C 0.460 175.366 174.900 0.010 0.000 1.327 383 G CA 0.071 45.179 45.100 0.013 0.000 1.170 383 G HN 0.333 nan 8.290 nan 0.000 0.520 384 L N -1.499 119.729 121.223 0.009 0.000 3.284 384 L HA 0.395 4.736 4.340 0.002 0.000 0.294 384 L C 1.630 178.504 176.870 0.006 0.000 1.183 384 L CA 0.940 55.784 54.840 0.006 0.000 1.056 384 L CB 0.588 42.648 42.059 0.003 0.000 1.513 384 L HN 0.327 nan 8.230 nan 0.000 0.601 385 G N 0.062 108.867 108.800 0.009 0.000 2.154 385 G HA2 -0.166 3.795 3.960 0.002 0.000 0.186 385 G HA3 -0.166 3.795 3.960 0.002 0.000 0.186 385 G C -0.022 174.885 174.900 0.013 0.000 1.000 385 G CA -0.020 45.086 45.100 0.010 0.000 0.664 385 G HN 0.128 nan 8.290 nan 0.000 0.513 386 L N 0.540 121.772 121.223 0.015 0.000 2.322 386 L HA 0.501 4.842 4.340 0.002 0.000 0.279 386 L C 0.532 177.417 176.870 0.026 0.000 1.036 386 L CA -1.174 53.679 54.840 0.021 0.000 0.807 386 L CB 1.442 43.512 42.059 0.019 0.000 1.226 386 L HN 0.120 nan 8.230 nan 0.000 0.433 387 N N 2.446 121.165 118.700 0.032 0.000 2.739 387 N HA 0.309 5.050 4.740 0.002 0.000 0.266 387 N C -0.708 174.826 175.510 0.040 0.000 1.168 387 N CA -0.102 52.967 53.050 0.032 0.000 1.055 387 N CB 0.418 38.923 38.487 0.030 0.000 1.393 387 N HN 0.664 nan 8.380 nan 0.000 0.514 388 A N 2.051 124.893 122.820 0.036 0.000 2.325 388 A HA 0.743 5.064 4.320 0.002 0.000 0.333 388 A C -0.506 177.103 177.584 0.042 0.000 1.155 388 A CA -0.564 51.497 52.037 0.041 0.000 0.814 388 A CB 1.099 20.121 19.000 0.036 0.000 1.206 388 A HN 0.632 nan 8.150 nan 0.000 0.482 389 V N -1.757 118.186 119.914 0.048 0.000 3.012 389 V HA 0.906 5.027 4.120 0.002 0.000 0.307 389 V C -0.214 175.920 176.094 0.066 0.000 1.166 389 V CA -0.365 61.965 62.300 0.050 0.000 0.974 389 V CB 1.077 32.927 31.823 0.044 0.000 1.040 389 V HN 1.865 nan 8.190 nan 0.000 0.428 390 A N 3.259 126.122 122.820 0.072 0.000 2.312 390 A HA 0.940 5.261 4.320 0.002 0.000 0.328 390 A C -1.265 176.355 177.584 0.060 0.000 1.158 390 A CA -0.722 51.382 52.037 0.112 0.000 0.821 390 A CB 1.400 20.509 19.000 0.182 0.000 1.170 390 A HN 1.847 nan 8.150 nan 0.000 0.490 391 Y N 1.491 121.766 120.300 -0.041 0.000 2.441 391 Y HA 0.592 5.143 4.550 0.002 0.000 0.334 391 Y C -1.412 174.466 175.900 -0.037 0.000 1.061 391 Y CA -0.772 57.210 58.100 -0.196 0.000 1.032 391 Y CB 1.515 39.880 38.460 -0.159 0.000 1.266 391 Y HN 0.902 nan 8.280 nan 0.000 0.441 392 Y N 2.130 121.848 120.300 -0.969 0.000 2.750 392 Y HA 0.459 5.011 4.550 0.002 0.000 0.335 392 Y C -0.981 174.507 175.900 -0.688 0.000 1.252 392 Y CA -1.855 55.857 58.100 -0.646 0.000 1.064 392 Y CB 0.585 38.885 38.460 -0.267 0.000 1.321 392 Y HN 0.700 nan 8.280 nan 0.000 0.451 393 R N 1.196 121.606 120.500 -0.149 0.000 2.486 393 R HA 0.345 4.687 4.340 0.002 0.000 0.303 393 R C 0.768 177.013 176.300 -0.092 0.000 0.958 393 R CA 1.993 58.017 56.100 -0.127 0.000 1.077 393 R CB -0.624 29.651 30.300 -0.042 0.000 0.921 393 R HN 1.415 nan 8.270 nan 0.000 0.406 394 G N 3.631 112.335 108.800 -0.159 0.000 2.481 394 G HA2 -0.205 3.756 3.960 0.002 0.000 0.200 394 G HA3 -0.205 3.756 3.960 0.002 0.000 0.200 394 G C 0.064 174.852 174.900 -0.187 0.000 1.012 394 G CA -0.155 44.878 45.100 -0.111 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.835 121.828 121.223 -0.383 0.000 2.488 395 L HA 0.650 4.991 4.340 0.002 0.000 0.249 395 L C 0.143 176.929 176.870 -0.139 0.000 1.151 395 L CA -0.652 53.987 54.840 -0.335 0.000 0.806 395 L CB 0.658 42.378 42.059 -0.565 0.000 1.261 395 L HN 0.195 nan 8.230 nan 0.000 0.484 396 D N -1.240 119.142 120.400 -0.030 0.000 2.232 396 D HA 0.209 4.850 4.640 0.002 0.000 0.242 396 D C 0.753 177.134 176.300 0.135 0.000 1.093 396 D CA -0.464 53.568 54.000 0.053 0.000 0.845 396 D CB 1.781 42.590 40.800 0.015 0.000 1.124 396 D HN 0.219 nan 8.370 nan 0.000 0.467 397 V N 2.779 122.775 119.914 0.137 0.000 2.764 397 V HA -0.233 3.888 4.120 0.002 0.000 0.261 397 V C 2.009 178.065 176.094 -0.064 0.000 1.108 397 V CA 1.741 64.023 62.300 -0.030 0.000 1.129 397 V CB -0.575 31.197 31.823 -0.085 0.000 0.701 397 V HN 0.578 nan 8.190 nan 0.000 0.495 398 S N 0.452 116.146 115.700 -0.010 0.000 2.447 398 S HA -0.131 4.340 4.470 0.002 0.000 0.233 398 S C 2.053 176.645 174.600 -0.012 0.000 1.006 398 S CA 1.352 59.544 58.200 -0.013 0.000 0.957 398 S CB -0.202 62.997 63.200 -0.002 0.000 0.773 398 S HN 0.712 nan 8.310 nan 0.000 0.507 399 V N 0.012 119.926 119.914 0.001 0.000 2.867 399 V HA 0.071 4.192 4.120 0.002 0.000 0.260 399 V C 0.697 176.788 176.094 -0.005 0.000 1.099 399 V CA 1.023 63.328 62.300 0.009 0.000 1.122 399 V CB -0.944 30.901 31.823 0.037 0.000 0.708 399 V HN 0.408 nan 8.190 nan 0.000 0.490 400 I N 4.034 124.579 120.570 -0.041 0.000 2.291 400 I HA 0.334 4.505 4.170 0.002 0.000 0.292 400 I C -1.897 174.208 176.117 -0.021 0.000 1.064 400 I CA -1.910 59.370 61.300 -0.033 0.000 1.269 400 I CB 1.061 39.013 38.000 -0.080 0.000 1.418 400 I HN 0.178 nan 8.210 nan 0.000 0.485 401 P HA 0.042 nan 4.420 nan 0.000 0.266 401 P C 0.548 177.821 177.300 -0.045 0.000 1.195 401 P CA -0.031 63.056 63.100 -0.022 0.000 0.768 401 P CB 0.942 32.633 31.700 -0.014 0.000 0.838 402 T N 0.227 114.752 114.554 -0.049 0.000 2.915 402 T HA -0.012 4.339 4.350 0.002 0.000 0.269 402 T C 1.035 175.681 174.700 -0.090 0.000 1.071 402 T CA 1.389 63.446 62.100 -0.071 0.000 1.132 402 T CB -0.161 68.675 68.868 -0.052 0.000 0.878 402 T HN 0.764 nan 8.240 nan 0.000 0.479 403 S N -1.273 114.387 115.700 -0.068 0.000 2.688 403 S HA 0.682 5.153 4.470 0.002 0.000 0.275 403 S C -0.199 174.371 174.600 -0.049 0.000 1.175 403 S CA -0.390 57.768 58.200 -0.070 0.000 0.818 403 S CB 1.625 64.791 63.200 -0.057 0.000 1.157 403 S HN 0.866 nan 8.310 nan 0.000 0.482 404 G N 0.476 109.248 108.800 -0.045 0.000 2.699 404 G HA2 0.108 4.069 3.960 0.002 0.000 0.686 404 G HA3 0.108 4.069 3.960 0.002 0.000 0.686 404 G C -1.457 173.428 174.900 -0.025 0.000 1.301 404 G CA -0.553 44.530 45.100 -0.028 0.000 0.816 404 G HN 0.900 nan 8.290 nan 0.000 0.595 405 D N -0.658 119.737 120.400 -0.009 0.000 2.455 405 D HA 0.454 5.095 4.640 0.002 0.000 0.241 405 D C 0.551 176.864 176.300 0.022 0.000 1.138 405 D CA 1.064 55.068 54.000 0.006 0.000 0.877 405 D CB 1.726 42.542 40.800 0.027 0.000 1.187 405 D HN 1.142 nan 8.370 nan 0.000 0.451 406 V N 2.457 122.396 119.914 0.042 0.000 3.177 406 V HA 0.435 4.556 4.120 0.002 0.000 0.287 406 V C -1.683 174.482 176.094 0.118 0.000 1.465 406 V CA -0.717 61.625 62.300 0.070 0.000 1.020 406 V CB 2.056 33.917 31.823 0.063 0.000 1.152 406 V HN 0.440 nan 8.190 nan 0.000 0.448 407 I N 5.413 126.047 120.570 0.107 0.000 2.439 407 I HA 0.492 4.663 4.170 0.002 0.000 0.283 407 I C -0.690 175.464 176.117 0.062 0.000 1.023 407 I CA -0.833 60.528 61.300 0.101 0.000 1.100 407 I CB 1.938 39.982 38.000 0.074 0.000 1.238 407 I HN 0.347 nan 8.210 nan 0.000 0.445 408 V N 7.102 127.039 119.914 0.038 0.000 2.407 408 V HA 0.341 4.462 4.120 0.002 0.000 0.278 408 V C 0.068 176.115 176.094 -0.078 0.000 1.037 408 V CA -0.649 61.654 62.300 0.005 0.000 0.900 408 V CB 1.791 33.637 31.823 0.039 0.000 0.983 408 V HN 0.385 nan 8.190 nan 0.000 0.459 409 V N 4.703 124.614 119.914 -0.005 0.000 2.328 409 V HA 0.857 4.978 4.120 0.002 0.000 0.278 409 V C 0.342 176.475 176.094 0.065 0.000 1.021 409 V CA -0.143 62.166 62.300 0.014 0.000 0.838 409 V CB 0.892 32.765 31.823 0.082 0.000 0.999 409 V HN 1.031 nan 8.190 nan 0.000 0.447 410 A N 3.778 126.599 122.820 0.002 0.000 2.530 410 A HA 0.978 5.299 4.320 0.002 0.000 0.288 410 A C 0.110 177.809 177.584 0.191 0.000 1.172 410 A CA -0.144 51.962 52.037 0.114 0.000 0.733 410 A CB 1.926 20.985 19.000 0.097 0.000 1.320 410 A HN 0.769 nan 8.150 nan 0.000 0.419 411 T N -2.262 112.440 114.554 0.247 0.000 2.902 411 T HA 0.362 4.713 4.350 0.002 0.000 0.287 411 T C 0.037 174.956 174.700 0.364 0.000 1.048 411 T CA 0.035 62.288 62.100 0.255 0.000 0.941 411 T CB 0.212 69.151 68.868 0.119 0.000 1.432 411 T HN 0.366 nan 8.240 nan 0.000 0.586 412 D N 0.219 120.761 120.400 0.238 0.000 2.407 412 D HA 0.090 4.731 4.640 0.002 0.000 0.234 412 D C 1.935 178.357 176.300 0.204 0.000 1.029 412 D CA 0.571 54.687 54.000 0.193 0.000 0.937 412 D CB -0.517 40.324 40.800 0.067 0.000 0.882 412 D HN 0.656 nan 8.370 nan 0.000 0.531 413 A N -0.085 122.868 122.820 0.222 0.000 2.015 413 A HA -0.066 4.255 4.320 0.002 0.000 0.219 413 A C 1.850 179.575 177.584 0.234 0.000 1.163 413 A CA 0.652 52.814 52.037 0.208 0.000 0.646 413 A CB -0.121 19.001 19.000 0.203 0.000 0.806 413 A HN 0.279 nan 8.150 nan 0.000 0.448 414 L N -0.857 120.535 121.223 0.283 0.000 2.928 414 L HA 0.277 4.618 4.340 0.002 0.000 0.246 414 L C 1.791 178.930 176.870 0.448 0.000 1.239 414 L CA -0.104 54.859 54.840 0.205 0.000 1.035 414 L CB 0.105 42.169 42.059 0.008 0.000 1.360 414 L HN 0.513 nan 8.230 nan 0.000 0.529 415 M N -0.099 119.721 119.600 0.365 0.000 2.193 415 M HA -0.004 4.477 4.480 0.002 0.000 0.265 415 M C 0.909 177.331 176.300 0.204 0.000 1.071 415 M CA 1.279 56.716 55.300 0.228 0.000 1.140 415 M CB 0.409 33.033 32.600 0.040 0.000 1.369 415 M HN 0.317 nan 8.290 nan 0.000 0.423 416 T N -3.580 111.104 114.554 0.217 0.000 2.908 416 T HA 0.626 4.977 4.350 0.002 0.000 0.290 416 T C 0.792 175.629 174.700 0.229 0.000 1.034 416 T CA -0.162 62.075 62.100 0.229 0.000 1.010 416 T CB 1.798 70.831 68.868 0.274 0.000 1.068 416 T HN 0.524 nan 8.240 nan 0.000 0.481 417 G N 1.520 110.453 108.800 0.222 0.000 2.562 417 G HA2 -0.299 3.663 3.960 0.002 0.000 0.241 417 G HA3 -0.299 3.663 3.960 0.002 0.000 0.241 417 G C 0.030 175.007 174.900 0.128 0.000 1.120 417 G CA 0.408 45.633 45.100 0.209 0.000 0.673 417 G HN 1.063 nan 8.290 nan 0.000 0.519 418 F N 3.083 123.023 119.950 -0.017 0.000 2.518 418 F HA 0.535 5.062 4.527 0.002 0.000 0.359 418 F C 0.454 176.223 175.800 -0.052 0.000 1.118 418 F CA 0.874 58.822 58.000 -0.086 0.000 1.287 418 F CB 1.056 40.037 39.000 -0.032 0.000 1.132 418 F HN 0.028 nan 8.300 nan 0.000 0.587 419 T N 4.956 118.846 114.554 -1.108 0.000 2.815 419 T HA 0.443 4.794 4.350 0.002 0.000 0.289 419 T C 0.554 174.392 174.700 -1.436 0.000 1.000 419 T CA -0.188 61.380 62.100 -0.887 0.000 0.958 419 T CB 1.211 69.715 68.868 -0.606 0.000 0.944 419 T HN 0.803 nan 8.240 nan 0.000 0.442 420 G N 1.470 109.604 108.800 -1.110 0.000 3.519 420 G HA2 0.301 4.262 3.960 0.002 0.000 0.269 420 G HA3 0.301 4.262 3.960 0.002 0.000 0.269 420 G C 0.229 174.429 174.900 -1.166 0.000 1.028 420 G CA -0.410 43.963 45.100 -1.213 0.000 0.809 420 G HN 0.769 nan 8.290 nan 0.000 0.521 421 D N -0.632 119.336 120.400 -0.720 0.000 2.699 421 D HA -0.191 4.451 4.640 0.002 0.000 0.239 421 D C -0.544 175.505 176.300 -0.418 0.000 1.136 421 D CA 0.344 54.077 54.000 -0.446 0.000 0.668 421 D CB -1.783 38.805 40.800 -0.353 0.000 1.060 421 D HN 0.170 nan 8.370 nan 0.000 0.429 422 F N 0.339 120.227 119.950 -0.104 0.000 2.396 422 F HA 0.301 4.830 4.527 0.002 0.000 0.343 422 F C 1.903 177.649 175.800 -0.091 0.000 1.104 422 F CA -0.745 57.194 58.000 -0.101 0.000 1.161 422 F CB 0.803 39.777 39.000 -0.043 0.000 1.146 422 F HN -0.113 nan 8.300 nan 0.000 0.522 423 D N 0.252 120.676 120.400 0.040 0.000 2.277 423 D HA -0.033 4.608 4.640 0.002 0.000 0.208 423 D C 0.693 177.078 176.300 0.143 0.000 0.962 423 D CA 0.953 54.974 54.000 0.034 0.000 0.865 423 D CB 0.299 41.075 40.800 -0.040 0.000 0.939 423 D HN 0.450 nan 8.370 nan 0.000 0.510 424 S N -0.990 114.840 115.700 0.216 0.000 2.625 424 S HA 0.570 5.041 4.470 0.002 0.000 0.271 424 S C -1.175 173.526 174.600 0.167 0.000 1.161 424 S CA -0.814 57.530 58.200 0.240 0.000 0.820 424 S CB 2.372 65.746 63.200 0.289 0.000 1.137 424 S HN -0.179 nan 8.310 nan 0.000 0.470 425 V N 1.444 121.450 119.914 0.152 0.000 2.760 425 V HA 0.577 4.698 4.120 0.002 0.000 0.309 425 V C -1.075 175.062 176.094 0.071 0.000 1.077 425 V CA -0.606 61.767 62.300 0.123 0.000 0.910 425 V CB 1.730 33.744 31.823 0.318 0.000 1.008 425 V HN 0.908 nan 8.190 nan 0.000 0.424 426 I N 3.480 124.048 120.570 -0.004 0.000 2.418 426 I HA 0.454 4.625 4.170 0.002 0.000 0.287 426 I C -1.201 174.977 176.117 0.102 0.000 1.008 426 I CA -0.324 60.918 61.300 -0.096 0.000 1.104 426 I CB 1.916 39.744 38.000 -0.286 0.000 1.264 426 I HN 0.528 nan 8.210 nan 0.000 0.438 427 D N 4.967 125.440 120.400 0.122 0.000 2.308 427 D HA 0.234 4.876 4.640 0.002 0.000 0.242 427 D C 0.794 177.221 176.300 0.211 0.000 1.059 427 D CA -0.671 53.487 54.000 0.263 0.000 0.830 427 D CB 1.783 42.764 40.800 0.302 0.000 1.161 427 D HN 0.687 nan 8.370 nan 0.000 0.494 428 C N 2.422 121.770 119.300 0.079 0.000 2.472 428 C HA 0.172 4.633 4.460 0.002 0.000 0.278 428 C C 1.117 175.927 174.990 -0.299 0.000 1.447 428 C CA 0.073 58.826 59.018 -0.441 0.000 1.773 428 C CB -1.680 25.242 27.740 -1.364 0.000 1.793 428 C HN 0.871 nan 8.230 nan 0.000 0.544 429 N N 0.553 119.194 118.700 -0.099 0.000 2.828 429 N HA -0.176 4.565 4.740 0.002 0.000 0.248 429 N C 0.044 175.501 175.510 -0.089 0.000 1.044 429 N CA 1.132 54.153 53.050 -0.049 0.000 0.851 429 N CB -1.636 36.858 38.487 0.012 0.000 1.136 429 N HN 0.915 nan 8.380 nan 0.000 0.572 430 T N -2.243 112.220 114.554 -0.151 0.000 2.932 430 T HA 0.796 5.148 4.350 0.002 0.000 0.289 430 T C 0.148 174.835 174.700 -0.022 0.000 1.039 430 T CA -0.274 61.764 62.100 -0.102 0.000 1.024 430 T CB 2.422 71.189 68.868 -0.168 0.000 1.090 430 T HN 0.446 nan 8.240 nan 0.000 0.496 431 C N 0.248 119.560 119.300 0.021 0.000 3.173 431 C HA 0.856 5.317 4.460 0.002 0.000 0.310 431 C C -0.679 174.367 174.990 0.093 0.000 1.306 431 C CA -0.888 58.169 59.018 0.065 0.000 1.426 431 C CB 0.772 28.523 27.740 0.019 0.000 1.800 431 C HN 0.877 nan 8.230 nan 0.000 0.470 432 V N 1.994 121.968 119.914 0.100 0.000 2.407 432 V HA 0.721 4.842 4.120 0.002 0.000 0.278 432 V C 0.541 176.670 176.094 0.059 0.000 1.037 432 V CA 0.498 62.853 62.300 0.092 0.000 0.900 432 V CB 1.226 33.097 31.823 0.080 0.000 0.983 432 V HN 1.150 nan 8.190 nan 0.000 0.459 433 T N 4.050 118.641 114.554 0.062 0.000 2.864 433 T HA 0.578 4.929 4.350 0.002 0.000 0.289 433 T C -1.130 173.616 174.700 0.076 0.000 1.082 433 T CA -0.464 61.671 62.100 0.059 0.000 1.009 433 T CB 2.116 71.018 68.868 0.057 0.000 1.234 433 T HN 0.721 nan 8.240 nan 0.000 0.526 434 Q N 0.677 120.533 119.800 0.092 0.000 2.394 434 Q HA 0.665 5.006 4.340 0.002 0.000 0.273 434 Q C -1.291 174.776 176.000 0.112 0.000 1.089 434 Q CA -0.801 55.076 55.803 0.123 0.000 0.812 434 Q CB 2.497 31.355 28.738 0.201 0.000 1.353 434 Q HN 0.682 nan 8.270 nan 0.000 0.438 435 T N 0.207 114.815 114.554 0.090 0.000 2.906 435 T HA 0.505 4.856 4.350 0.002 0.000 0.295 435 T C -1.478 173.242 174.700 0.033 0.000 1.061 435 T CA -0.601 61.539 62.100 0.066 0.000 1.000 435 T CB 1.861 70.757 68.868 0.048 0.000 1.103 435 T HN 0.341 nan 8.240 nan 0.000 0.486 436 V N 1.551 121.462 119.914 -0.004 0.000 2.495 436 V HA 0.683 4.804 4.120 0.002 0.000 0.298 436 V C -1.528 174.412 176.094 -0.257 0.000 1.031 436 V CA -0.608 61.631 62.300 -0.101 0.000 0.871 436 V CB 1.759 33.526 31.823 -0.093 0.000 0.988 436 V HN 0.964 nan 8.190 nan 0.000 0.432 437 D N 4.788 125.052 120.400 -0.227 0.000 2.492 437 D HA 0.415 5.057 4.640 0.002 0.000 0.248 437 D C -0.833 175.346 176.300 -0.202 0.000 1.101 437 D CA -0.325 53.553 54.000 -0.202 0.000 0.840 437 D CB 1.130 41.907 40.800 -0.038 0.000 1.209 437 D HN 0.370 nan 8.370 nan 0.000 0.524 438 F N 2.546 122.552 119.950 0.095 0.000 2.626 438 F HA 0.153 4.681 4.527 0.002 0.000 0.353 438 F C 1.700 177.524 175.800 0.041 0.000 1.230 438 F CA -0.428 57.610 58.000 0.063 0.000 1.298 438 F CB -0.074 38.878 39.000 -0.081 0.000 1.670 438 F HN 0.312 nan 8.300 nan 0.000 0.633 439 S N -0.373 115.423 115.700 0.160 0.000 2.603 439 S HA 0.024 4.495 4.470 0.002 0.000 0.220 439 S C 0.905 175.554 174.600 0.082 0.000 0.967 439 S CA -0.223 58.035 58.200 0.097 0.000 0.920 439 S CB -0.666 62.572 63.200 0.062 0.000 0.773 439 S HN 0.578 nan 8.310 nan 0.000 0.529 440 L N 2.261 123.549 121.223 0.108 0.000 3.954 440 L HA -0.187 4.154 4.340 0.002 0.000 0.462 440 L C -0.631 176.260 176.870 0.036 0.000 1.195 440 L CA 0.772 55.654 54.840 0.070 0.000 0.739 440 L CB -1.546 40.540 42.059 0.045 0.000 1.599 440 L HN 0.585 nan 8.230 nan 0.000 0.838 441 D N -1.492 118.924 120.400 0.027 0.000 2.945 441 D HA 0.233 4.874 4.640 0.002 0.000 0.340 441 D C -1.597 174.690 176.300 -0.022 0.000 1.240 441 D CA -1.084 52.917 54.000 0.002 0.000 0.749 441 D CB 0.569 41.372 40.800 0.005 0.000 1.217 441 D HN 0.161 nan 8.370 nan 0.000 0.514 442 P HA -0.034 nan 4.420 nan 0.000 0.228 442 P C 0.879 178.188 177.300 0.016 0.000 1.166 442 P CA 0.848 63.939 63.100 -0.014 0.000 0.812 442 P CB 0.865 32.547 31.700 -0.031 0.000 0.857 443 T N -1.887 112.672 114.554 0.008 0.000 2.709 443 T HA 0.371 4.723 4.350 0.002 0.000 0.174 443 T C 0.579 175.402 174.700 0.204 0.000 0.774 443 T CA -0.217 61.940 62.100 0.095 0.000 1.309 443 T CB -0.568 68.332 68.868 0.053 0.000 2.586 443 T HN 0.044 nan 8.240 nan 0.000 0.401 444 F N 0.464 120.544 119.950 0.217 0.000 2.639 444 F HA 0.885 5.413 4.527 0.002 0.000 0.339 444 F C -0.935 174.925 175.800 0.100 0.000 1.071 444 F CA -1.122 56.973 58.000 0.158 0.000 0.994 444 F CB 1.440 40.562 39.000 0.204 0.000 1.341 444 F HN 0.284 nan 8.300 nan 0.000 0.498 445 T N 2.040 116.739 114.554 0.243 0.000 2.921 445 T HA 0.541 4.892 4.350 0.002 0.000 0.297 445 T C -0.828 173.952 174.700 0.134 0.000 1.013 445 T CA -0.376 61.794 62.100 0.116 0.000 0.990 445 T CB 1.286 70.185 68.868 0.053 0.000 1.023 445 T HN 0.538 nan 8.240 nan 0.000 0.447 446 I N 4.080 124.694 120.570 0.073 0.000 2.328 446 I HA 0.316 4.487 4.170 0.002 0.000 0.287 446 I C 0.233 176.344 176.117 -0.009 0.000 1.012 446 I CA -0.648 60.636 61.300 -0.025 0.000 1.195 446 I CB 1.049 38.878 38.000 -0.285 0.000 1.350 446 I HN 0.655 nan 8.210 nan 0.000 0.464 447 E N 4.563 124.776 120.200 0.022 0.000 2.171 447 E HA 0.491 4.842 4.350 0.002 0.000 0.271 447 E C -1.064 175.573 176.600 0.062 0.000 0.916 447 E CA -0.830 55.594 56.400 0.040 0.000 0.774 447 E CB 1.777 31.499 29.700 0.036 0.000 1.128 447 E HN 0.279 nan 8.360 nan 0.000 0.403 448 T N 2.530 117.124 114.554 0.068 0.000 2.799 448 T HA 0.423 4.774 4.350 0.002 0.000 0.286 448 T C -0.211 174.527 174.700 0.064 0.000 0.973 448 T CA -0.482 61.665 62.100 0.078 0.000 1.035 448 T CB 1.133 70.048 68.868 0.079 0.000 0.932 448 T HN 0.657 nan 8.240 nan 0.000 0.469 449 T N -0.415 114.178 114.554 0.065 0.000 2.903 449 T HA 0.594 4.946 4.350 0.002 0.000 0.299 449 T C -0.496 174.244 174.700 0.066 0.000 1.093 449 T CA -0.884 61.251 62.100 0.058 0.000 1.002 449 T CB 1.621 70.517 68.868 0.047 0.000 1.127 449 T HN 0.310 nan 8.240 nan 0.000 0.488 450 T N 2.207 116.799 114.554 0.063 0.000 2.749 450 T HA 0.649 5.000 4.350 0.002 0.000 0.287 450 T C 0.292 175.006 174.700 0.023 0.000 0.970 450 T CA -0.493 61.645 62.100 0.064 0.000 0.980 450 T CB 0.558 69.458 68.868 0.053 0.000 0.924 450 T HN 0.960 nan 8.240 nan 0.000 0.456 451 V N 1.974 121.900 119.914 0.021 0.000 3.156 451 V HA 0.813 4.934 4.120 0.002 0.000 0.311 451 V C -3.089 173.002 176.094 -0.005 0.000 1.208 451 V CA -3.338 58.967 62.300 0.008 0.000 1.063 451 V CB 1.489 33.323 31.823 0.019 0.000 1.098 451 V HN 0.414 nan 8.190 nan 0.000 0.452 452 P HA 0.257 nan 4.420 nan 0.000 0.271 452 P C -0.786 176.506 177.300 -0.013 0.000 1.216 452 P CA -0.118 62.974 63.100 -0.014 0.000 0.771 452 P CB 0.281 31.976 31.700 -0.008 0.000 0.864 453 Q N 2.756 122.542 119.800 -0.023 0.000 2.421 453 Q HA 0.140 4.481 4.340 0.002 0.000 0.255 453 Q C -0.126 175.859 176.000 -0.025 0.000 1.013 453 Q CA -0.397 55.390 55.803 -0.027 0.000 0.895 453 Q CB 0.463 29.173 28.738 -0.046 0.000 1.271 453 Q HN 0.444 nan 8.270 nan 0.000 0.460 454 D N 1.171 121.558 120.400 -0.022 0.000 2.432 454 D HA 0.220 4.861 4.640 0.002 0.000 0.258 454 D C 0.546 176.820 176.300 -0.042 0.000 1.146 454 D CA -0.023 53.964 54.000 -0.021 0.000 1.015 454 D CB 0.881 41.681 40.800 -0.001 0.000 1.107 454 D HN 0.642 nan 8.370 nan 0.000 0.529 455 A N 0.456 123.250 122.820 -0.044 0.000 1.892 455 A HA -0.148 4.173 4.320 0.002 0.000 0.218 455 A C 2.433 179.964 177.584 -0.088 0.000 1.188 455 A CA 2.107 54.104 52.037 -0.067 0.000 0.631 455 A CB -1.115 17.849 19.000 -0.060 0.000 0.822 455 A HN 0.424 nan 8.150 nan 0.000 0.447 456 V N -0.174 119.697 119.914 -0.072 0.000 2.252 456 V HA -0.287 3.834 4.120 0.002 0.000 0.249 456 V C 2.886 178.907 176.094 -0.122 0.000 1.056 456 V CA 2.589 64.828 62.300 -0.102 0.000 1.022 456 V CB -0.984 30.821 31.823 -0.030 0.000 0.641 456 V HN 0.735 nan 8.190 nan 0.000 0.445 457 S N -0.635 115.016 115.700 -0.082 0.000 2.370 457 S HA -0.292 4.179 4.470 0.002 0.000 0.226 457 S C 2.226 176.733 174.600 -0.155 0.000 1.033 457 S CA 2.130 60.265 58.200 -0.109 0.000 1.011 457 S CB -0.387 62.761 63.200 -0.086 0.000 0.852 457 S HN 0.540 nan 8.310 nan 0.000 0.457 458 R N 0.094 120.515 120.500 -0.132 0.000 2.073 458 R HA -0.025 4.316 4.340 0.002 0.000 0.234 458 R C 2.511 178.671 176.300 -0.232 0.000 1.134 458 R CA 1.751 57.764 56.100 -0.146 0.000 0.952 458 R CB -0.581 29.650 30.300 -0.116 0.000 0.850 458 R HN 0.436 nan 8.270 nan 0.000 0.433 459 S N 0.418 115.994 115.700 -0.207 0.000 2.368 459 S HA -0.102 4.369 4.470 0.002 0.000 0.224 459 S C 1.807 176.281 174.600 -0.209 0.000 1.029 459 S CA 0.879 58.950 58.200 -0.216 0.000 0.988 459 S CB -0.044 63.054 63.200 -0.170 0.000 0.838 459 S HN 0.345 nan 8.310 nan 0.000 0.462 460 Q N 1.080 120.761 119.800 -0.199 0.000 2.046 460 Q HA 0.038 4.379 4.340 0.002 0.000 0.200 460 Q C 2.338 178.267 176.000 -0.119 0.000 0.975 460 Q CA 1.156 56.868 55.803 -0.152 0.000 0.836 460 Q CB -0.362 28.294 28.738 -0.137 0.000 0.896 460 Q HN 0.489 nan 8.270 nan 0.000 0.428 461 R N 0.324 120.697 120.500 -0.211 0.000 2.081 461 R HA -0.085 4.256 4.340 0.002 0.000 0.235 461 R C 2.418 178.713 176.300 -0.008 0.000 1.131 461 R CA 1.176 57.120 56.100 -0.260 0.000 0.960 461 R CB -0.264 29.693 30.300 -0.571 0.000 0.856 461 R HN 0.163 nan 8.270 nan 0.000 0.436 462 R N 0.480 120.842 120.500 -0.230 0.000 2.081 462 R HA -0.108 4.233 4.340 0.002 0.000 0.235 462 R C 2.050 178.234 176.300 -0.194 0.000 1.131 462 R CA 1.720 57.557 56.100 -0.438 0.000 0.960 462 R CB -0.538 29.222 30.300 -0.900 0.000 0.856 462 R HN 0.302 nan 8.270 nan 0.000 0.436 463 G N 0.465 109.159 108.800 -0.177 0.000 2.615 463 G HA2 -0.192 3.769 3.960 0.002 0.000 0.213 463 G HA3 -0.192 3.769 3.960 0.002 0.000 0.213 463 G C 1.095 175.986 174.900 -0.015 0.000 1.135 463 G CA -0.018 44.996 45.100 -0.143 0.000 0.772 463 G HN 0.199 nan 8.290 nan 0.000 0.542 464 R N -0.329 120.236 120.500 0.107 0.000 2.236 464 R HA 0.091 4.432 4.340 0.002 0.000 0.208 464 R C 1.227 177.659 176.300 0.220 0.000 1.036 464 R CA 0.263 56.499 56.100 0.227 0.000 1.001 464 R CB -0.709 29.812 30.300 0.368 0.000 0.896 464 R HN 0.346 nan 8.270 nan 0.000 0.464 465 T N -2.191 112.440 114.554 0.127 0.000 2.938 465 T HA 0.475 4.826 4.350 0.002 0.000 0.285 465 T C 0.308 175.001 174.700 -0.012 0.000 1.028 465 T CA 0.133 62.303 62.100 0.116 0.000 1.005 465 T CB 1.249 70.207 68.868 0.150 0.000 1.157 465 T HN 0.375 nan 8.240 nan 0.000 0.550 466 G N 2.105 110.907 108.800 0.002 0.000 2.273 466 G HA2 -0.218 3.743 3.960 0.002 0.000 0.280 466 G HA3 -0.218 3.743 3.960 0.002 0.000 0.280 466 G C -0.062 174.825 174.900 -0.021 0.000 1.047 466 G CA 0.272 45.357 45.100 -0.025 0.000 0.869 466 G HN 0.764 nan 8.290 nan 0.000 0.502 467 R N -0.250 120.239 120.500 -0.018 0.000 2.346 467 R HA 0.504 4.845 4.340 0.002 0.000 0.309 467 R C 1.315 177.603 176.300 -0.021 0.000 1.119 467 R CA 0.084 56.170 56.100 -0.023 0.000 1.112 467 R CB 0.833 31.090 30.300 -0.072 0.000 1.132 467 R HN 1.181 nan 8.270 nan 0.000 0.538 468 G N 2.592 111.404 108.800 0.020 0.000 2.141 468 G HA2 -0.312 3.649 3.960 0.002 0.000 0.242 468 G HA3 -0.312 3.649 3.960 0.002 0.000 0.242 468 G C -0.069 174.842 174.900 0.019 0.000 0.982 468 G CA 0.316 45.427 45.100 0.017 0.000 0.662 468 G HN 0.650 nan 8.290 nan 0.000 0.527 469 R N -1.688 118.830 120.500 0.029 0.000 2.828 469 R HA 0.518 4.859 4.340 0.002 0.000 0.280 469 R C 0.314 176.641 176.300 0.044 0.000 1.020 469 R CA -0.699 55.418 56.100 0.029 0.000 0.855 469 R CB 0.017 30.324 30.300 0.011 0.000 1.278 469 R HN 0.675 nan 8.270 nan 0.000 0.495 470 M N 0.782 120.410 119.600 0.047 0.000 2.252 470 M HA 0.559 5.040 4.480 0.002 0.000 0.333 470 M C 0.009 176.345 176.300 0.060 0.000 1.111 470 M CA 0.635 55.972 55.300 0.061 0.000 1.140 470 M CB 0.553 33.187 32.600 0.056 0.000 1.538 470 M HN 0.767 nan 8.290 nan 0.000 0.448 471 G N 2.336 111.181 108.800 0.074 0.000 2.695 471 G HA2 0.727 4.688 3.960 0.002 0.000 0.290 471 G HA3 0.727 4.688 3.960 0.002 0.000 0.290 471 G C -1.554 173.413 174.900 0.112 0.000 1.410 471 G CA -1.079 44.074 45.100 0.087 0.000 0.844 471 G HN 0.784 nan 8.290 nan 0.000 0.478 472 I N 0.027 120.679 120.570 0.136 0.000 2.530 472 I HA 0.413 4.584 4.170 0.002 0.000 0.297 472 I C -1.432 174.818 176.117 0.223 0.000 1.011 472 I CA -0.974 60.419 61.300 0.155 0.000 1.107 472 I CB 2.375 40.442 38.000 0.111 0.000 1.285 472 I HN 0.505 nan 8.210 nan 0.000 0.436 473 Y N 5.749 126.107 120.300 0.097 0.000 2.326 473 Y HA 0.534 5.085 4.550 0.002 0.000 0.329 473 Y C -0.913 175.091 175.900 0.174 0.000 0.973 473 Y CA -0.819 57.358 58.100 0.128 0.000 1.162 473 Y CB 0.956 39.493 38.460 0.128 0.000 1.147 473 Y HN 0.458 nan 8.280 nan 0.000 0.456 474 R N 6.357 126.656 120.500 -0.334 0.000 2.460 474 R HA 0.611 4.952 4.340 0.002 0.000 0.303 474 R C -1.448 174.565 176.300 -0.478 0.000 0.968 474 R CA -0.744 55.136 56.100 -0.367 0.000 0.889 474 R CB 1.511 31.652 30.300 -0.265 0.000 1.123 474 R HN 0.618 nan 8.270 nan 0.000 0.455 475 F N -1.457 118.249 119.950 -0.408 0.000 2.620 475 F HA 0.536 5.064 4.527 0.002 0.000 0.320 475 F C 0.209 175.969 175.800 -0.067 0.000 1.069 475 F CA -1.225 56.612 58.000 -0.272 0.000 0.953 475 F CB 0.409 39.257 39.000 -0.254 0.000 1.322 475 F HN 0.095 nan 8.300 nan 0.000 0.479 476 V N -0.432 119.589 119.914 0.178 0.000 2.436 476 V HA 0.125 4.247 4.120 0.002 0.000 0.240 476 V C 0.475 176.690 176.094 0.201 0.000 1.040 476 V CA 1.318 63.692 62.300 0.123 0.000 1.052 476 V CB -0.018 31.865 31.823 0.100 0.000 0.707 476 V HN 0.891 nan 8.190 nan 0.000 0.469 477 T N 2.519 117.240 114.554 0.278 0.000 2.829 477 T HA 0.475 4.826 4.350 0.002 0.000 0.280 477 T C -2.568 172.282 174.700 0.250 0.000 0.999 477 T CA -0.934 61.308 62.100 0.236 0.000 0.983 477 T CB 2.473 71.401 68.868 0.101 0.000 0.968 477 T HN 0.184 nan 8.240 nan 0.000 0.446 478 P HA 0.497 nan 4.420 nan 0.000 0.282 478 P C 0.559 177.817 177.300 -0.070 0.000 1.287 478 P CA 0.002 63.068 63.100 -0.056 0.000 0.792 478 P CB 0.256 32.000 31.700 0.073 0.000 1.163 479 G N 0.181 108.910 108.800 -0.118 0.000 2.726 479 G HA2 -0.038 3.923 3.960 0.002 0.000 0.261 479 G HA3 -0.038 3.923 3.960 0.002 0.000 0.261 479 G C -0.908 173.955 174.900 -0.063 0.000 1.352 479 G CA 0.664 45.719 45.100 -0.074 0.000 0.906 479 G HN 0.933 nan 8.290 nan 0.000 0.566 480 E N -2.385 117.789 120.200 -0.045 0.000 2.421 480 E HA 0.551 4.902 4.350 0.002 0.000 0.278 480 E C -0.241 176.343 176.600 -0.026 0.000 1.141 480 E CA -0.719 55.659 56.400 -0.036 0.000 0.880 480 E CB 0.083 29.754 29.700 -0.049 0.000 1.381 480 E HN 1.070 nan 8.360 nan 0.000 0.436 481 R N -0.397 120.092 120.500 -0.019 0.000 2.500 481 R HA 0.694 5.035 4.340 0.002 0.000 0.277 481 R C -2.378 173.915 176.300 -0.012 0.000 1.026 481 R CA -1.947 54.147 56.100 -0.010 0.000 1.058 481 R CB -0.019 30.281 30.300 -0.001 0.000 1.078 481 R HN 0.211 nan 8.270 nan 0.000 0.509 482 P HA -0.006 nan 4.420 nan 0.000 0.270 482 P C -0.505 176.798 177.300 0.004 0.000 1.223 482 P CA -0.084 63.011 63.100 -0.008 0.000 0.785 482 P CB 0.994 32.690 31.700 -0.007 0.000 0.923 483 S N -0.148 115.555 115.700 0.006 0.000 2.786 483 S HA 0.731 5.202 4.470 0.002 0.000 0.302 483 S C 1.008 175.630 174.600 0.036 0.000 1.080 483 S CA 0.041 58.257 58.200 0.028 0.000 0.925 483 S CB 0.695 63.910 63.200 0.026 0.000 1.325 483 S HN 0.764 nan 8.310 nan 0.000 0.576 484 G N -0.042 108.798 108.800 0.066 0.000 2.254 484 G HA2 -0.188 3.773 3.960 0.002 0.000 0.225 484 G HA3 -0.188 3.773 3.960 0.002 0.000 0.225 484 G C -0.229 174.721 174.900 0.083 0.000 1.003 484 G CA 0.307 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 0.585 120.232 119.600 0.078 0.000 2.457 485 M HA 0.679 5.160 4.480 0.002 0.000 0.300 485 M C -1.070 175.289 176.300 0.099 0.000 1.141 485 M CA -1.209 54.099 55.300 0.014 0.000 0.901 485 M CB 1.738 34.311 32.600 -0.045 0.000 1.687 485 M HN 0.361 nan 8.290 nan 0.000 0.449 486 F N 0.221 120.195 119.950 0.039 0.000 2.561 486 F HA 0.694 5.222 4.527 0.002 0.000 0.321 486 F C -0.588 175.234 175.800 0.038 0.000 1.065 486 F CA -1.220 56.800 58.000 0.032 0.000 0.934 486 F CB 0.583 39.595 39.000 0.021 0.000 1.215 486 F HN 0.467 nan 8.300 nan 0.000 0.471 487 D N 0.801 121.350 120.400 0.249 0.000 2.399 487 D HA 0.083 4.724 4.640 0.002 0.000 0.241 487 D C 1.328 177.771 176.300 0.237 0.000 1.133 487 D CA 0.461 54.564 54.000 0.173 0.000 0.890 487 D CB 1.684 42.577 40.800 0.155 0.000 1.201 487 D HN 0.714 nan 8.370 nan 0.000 0.432 488 S N 1.509 117.340 115.700 0.218 0.000 2.462 488 S HA -0.211 4.260 4.470 0.002 0.000 0.243 488 S C 1.849 176.661 174.600 0.354 0.000 1.003 488 S CA 1.760 60.184 58.200 0.374 0.000 0.970 488 S CB -0.454 63.131 63.200 0.642 0.000 0.762 488 S HN 0.546 nan 8.310 nan 0.000 0.510 489 S N 0.283 116.123 115.700 0.234 0.000 2.423 489 S HA -0.030 4.442 4.470 0.002 0.000 0.231 489 S C 1.721 176.374 174.600 0.088 0.000 1.014 489 S CA 1.082 59.357 58.200 0.125 0.000 0.965 489 S CB -0.686 62.611 63.200 0.161 0.000 0.785 489 S HN 0.377 nan 8.310 nan 0.000 0.495 490 V N 2.219 122.212 119.914 0.131 0.000 2.358 490 V HA -0.099 4.022 4.120 0.002 0.000 0.246 490 V C 2.539 178.603 176.094 -0.049 0.000 1.047 490 V CA 1.673 63.988 62.300 0.024 0.000 1.035 490 V CB -0.836 31.002 31.823 0.025 0.000 0.658 490 V HN 0.486 nan 8.190 nan 0.000 0.452 491 L N -0.489 120.763 121.223 0.049 0.000 2.017 491 L HA -0.254 4.087 4.340 0.002 0.000 0.208 491 L C 2.746 179.490 176.870 -0.210 0.000 1.073 491 L CA 1.837 56.679 54.840 0.005 0.000 0.745 491 L CB -0.950 41.264 42.059 0.258 0.000 0.894 491 L HN 0.503 nan 8.230 nan 0.000 0.432 492 C N 0.446 119.354 119.300 -0.654 0.000 2.401 492 C HA -0.226 4.235 4.460 0.002 0.000 0.276 492 C C 2.812 177.683 174.990 -0.199 0.000 1.233 492 C CA 1.605 60.084 59.018 -0.898 0.000 1.753 492 C CB -0.705 26.167 27.740 -1.448 0.000 2.029 492 C HN 0.610 nan 8.230 nan 0.000 0.478 493 E N -0.749 119.392 120.200 -0.099 0.000 2.110 493 E HA -0.213 4.139 4.350 0.002 0.000 0.193 493 E C 2.199 178.646 176.600 -0.255 0.000 0.988 493 E CA 1.859 58.126 56.400 -0.221 0.000 0.804 493 E CB -0.184 29.312 29.700 -0.341 0.000 0.745 493 E HN 0.809 nan 8.360 nan 0.000 0.458 494 C N 0.139 119.273 119.300 -0.276 0.000 2.432 494 C HA -0.125 4.336 4.460 0.002 0.000 0.277 494 C C 2.383 177.114 174.990 -0.430 0.000 1.249 494 C CA 0.545 59.361 59.018 -0.336 0.000 1.725 494 C CB -1.268 26.226 27.740 -0.410 0.000 2.028 494 C HN 0.528 nan 8.230 nan 0.000 0.477 495 Y N 0.906 120.927 120.300 -0.466 0.000 2.145 495 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 495 Y C 2.476 177.837 175.900 -0.898 0.000 1.145 495 Y CA 2.036 59.690 58.100 -0.742 0.000 1.148 495 Y CB -0.656 37.119 38.460 -1.143 0.000 0.981 495 Y HN 0.387 nan 8.280 nan 0.000 0.507 496 D N -0.070 119.904 120.400 -0.710 0.000 2.123 496 D HA -0.203 4.439 4.640 0.002 0.000 0.196 496 D C 2.189 178.419 176.300 -0.118 0.000 0.992 496 D CA 1.388 55.236 54.000 -0.253 0.000 0.833 496 D CB 0.008 40.918 40.800 0.183 0.000 0.954 496 D HN 0.358 nan 8.370 nan 0.000 0.455 497 A N 0.542 123.298 122.820 -0.107 0.000 1.930 497 A HA 0.022 4.343 4.320 0.002 0.000 0.217 497 A C 2.404 179.970 177.584 -0.030 0.000 1.175 497 A CA 1.908 53.955 52.037 0.018 0.000 0.627 497 A CB -1.028 17.982 19.000 0.016 0.000 0.815 497 A HN 0.361 nan 8.150 nan 0.000 0.443 498 G N -0.868 107.897 108.800 -0.058 0.000 2.440 498 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 498 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 498 G C 1.559 176.420 174.900 -0.065 0.000 1.154 498 G CA 1.398 46.496 45.100 -0.003 0.000 0.767 498 G HN 0.518 nan 8.290 nan 0.000 0.552 499 C N 0.442 119.625 119.300 -0.196 0.000 2.475 499 C HA 0.381 4.842 4.460 0.002 0.000 0.279 499 C C 3.437 178.356 174.990 -0.118 0.000 1.322 499 C CA 0.764 59.627 59.018 -0.259 0.000 1.734 499 C CB -0.585 26.712 27.740 -0.738 0.000 2.005 499 C HN 0.550 nan 8.230 nan 0.000 0.495 500 A N -1.545 121.219 122.820 -0.093 0.000 1.984 500 A HA 0.054 4.375 4.320 0.002 0.000 0.214 500 A C 1.626 178.944 177.584 -0.443 0.000 1.173 500 A CA 0.743 52.681 52.037 -0.165 0.000 0.673 500 A CB -0.394 18.487 19.000 -0.199 0.000 0.830 500 A HN 0.746 nan 8.150 nan 0.000 0.453 501 W N -3.073 118.046 121.300 -0.302 0.000 3.063 501 W HA 0.260 4.921 4.660 0.002 0.000 0.246 501 W C 0.762 177.007 176.519 -0.456 0.000 1.145 501 W CA 0.019 57.062 57.345 -0.503 0.000 1.510 501 W CB 0.261 29.153 29.460 -0.946 0.000 0.904 501 W HN 0.269 nan 8.180 nan 0.000 0.679 502 Y N 0.984 121.397 120.300 0.188 0.000 2.607 502 Y HA 0.255 4.806 4.550 0.002 0.000 0.266 502 Y C 0.150 176.069 175.900 0.032 0.000 1.178 502 Y CA -1.116 57.035 58.100 0.085 0.000 1.226 502 Y CB -1.039 37.444 38.460 0.038 0.000 1.144 502 Y HN -0.060 nan 8.280 nan 0.000 0.528 503 E N 0.642 120.915 120.200 0.123 0.000 2.238 503 E HA -0.219 4.132 4.350 0.002 0.000 0.219 503 E C -1.005 175.634 176.600 0.063 0.000 1.275 503 E CA 0.392 56.836 56.400 0.074 0.000 0.714 503 E CB -1.490 28.251 29.700 0.068 0.000 1.154 503 E HN 0.449 nan 8.360 nan 0.000 0.363 504 L N 0.599 121.857 121.223 0.057 0.000 2.322 504 L HA 0.418 4.759 4.340 0.002 0.000 0.281 504 L C 0.968 177.846 176.870 0.014 0.000 1.014 504 L CA -0.888 53.972 54.840 0.033 0.000 0.815 504 L CB 1.566 43.642 42.059 0.029 0.000 1.247 504 L HN 0.098 nan 8.230 nan 0.000 0.421 505 T N -0.814 113.757 114.554 0.029 0.000 2.899 505 T HA 0.231 4.582 4.350 0.002 0.000 0.295 505 T C -1.935 172.809 174.700 0.073 0.000 1.033 505 T CA -1.618 60.509 62.100 0.044 0.000 1.084 505 T CB 1.369 70.269 68.868 0.054 0.000 0.979 505 T HN 0.309 nan 8.240 nan 0.000 0.532 506 P HA -0.164 nan 4.420 nan 0.000 0.216 506 P C 1.721 179.175 177.300 0.257 0.000 1.154 506 P CA 1.863 65.113 63.100 0.251 0.000 0.865 506 P CB -0.283 31.528 31.700 0.185 0.000 0.789 507 A N -0.475 122.437 122.820 0.152 0.000 1.908 507 A HA -0.273 4.048 4.320 0.002 0.000 0.218 507 A C 2.314 179.960 177.584 0.103 0.000 1.181 507 A CA 1.978 54.091 52.037 0.126 0.000 0.627 507 A CB -1.335 17.716 19.000 0.086 0.000 0.818 507 A HN 0.196 nan 8.150 nan 0.000 0.445 508 E N -1.057 119.186 120.200 0.072 0.000 2.072 508 E HA -0.135 4.216 4.350 0.002 0.000 0.191 508 E C 1.982 178.589 176.600 0.011 0.000 0.985 508 E CA 1.504 57.926 56.400 0.037 0.000 0.801 508 E CB -0.097 29.617 29.700 0.023 0.000 0.750 508 E HN 0.573 nan 8.360 nan 0.000 0.452 509 T N -0.108 114.441 114.554 -0.009 0.000 2.788 509 T HA -0.116 4.235 4.350 0.002 0.000 0.268 509 T C 1.994 176.620 174.700 -0.123 0.000 1.044 509 T CA 1.260 63.270 62.100 -0.152 0.000 1.139 509 T CB -0.167 68.470 68.868 -0.385 0.000 0.867 509 T HN 0.072 nan 8.240 nan 0.000 0.454 510 S N 0.816 116.559 115.700 0.072 0.000 2.368 510 S HA -0.084 4.387 4.470 0.002 0.000 0.225 510 S C 2.286 176.941 174.600 0.090 0.000 1.030 510 S CA 0.789 59.084 58.200 0.158 0.000 0.999 510 S CB -0.450 62.896 63.200 0.244 0.000 0.844 510 S HN 0.288 nan 8.310 nan 0.000 0.459 511 V N 2.042 121.995 119.914 0.066 0.000 2.490 511 V HA -0.182 3.939 4.120 0.002 0.000 0.250 511 V C 2.361 178.481 176.094 0.043 0.000 1.061 511 V CA 1.634 63.966 62.300 0.053 0.000 1.064 511 V CB -0.635 31.212 31.823 0.040 0.000 0.670 511 V HN 0.410 nan 8.190 nan 0.000 0.461 512 R N -0.399 120.110 120.500 0.016 0.000 2.075 512 R HA 0.067 4.408 4.340 0.002 0.000 0.226 512 R C 2.265 178.586 176.300 0.035 0.000 1.114 512 R CA 0.980 57.089 56.100 0.014 0.000 0.972 512 R CB -0.333 29.950 30.300 -0.028 0.000 0.869 512 R HN 0.385 nan 8.270 nan 0.000 0.437 513 L N 0.391 121.614 121.223 -0.001 0.000 2.141 513 L HA -0.097 4.244 4.340 0.002 0.000 0.209 513 L C 2.611 179.567 176.870 0.145 0.000 1.094 513 L CA 0.875 55.735 54.840 0.032 0.000 0.763 513 L CB -0.278 41.765 42.059 -0.025 0.000 0.908 513 L HN 0.049 nan 8.230 nan 0.000 0.437 514 R N 0.778 121.351 120.500 0.122 0.000 2.081 514 R HA -0.111 4.230 4.340 0.002 0.000 0.235 514 R C 2.271 178.648 176.300 0.129 0.000 1.131 514 R CA 1.679 57.856 56.100 0.129 0.000 0.960 514 R CB -0.688 29.674 30.300 0.104 0.000 0.856 514 R HN 0.306 nan 8.270 nan 0.000 0.436 515 A N -0.777 122.113 122.820 0.117 0.000 1.933 515 A HA -0.202 4.119 4.320 0.002 0.000 0.218 515 A C 2.133 179.796 177.584 0.131 0.000 1.175 515 A CA 1.550 53.650 52.037 0.105 0.000 0.628 515 A CB -0.900 18.153 19.000 0.089 0.000 0.814 515 A HN 0.547 nan 8.150 nan 0.000 0.444 516 Y N -0.001 120.324 120.300 0.042 0.000 2.109 516 Y HA -0.144 4.407 4.550 0.002 0.000 0.285 516 Y C 1.904 177.848 175.900 0.074 0.000 1.131 516 Y CA 1.820 59.949 58.100 0.048 0.000 1.121 516 Y CB -0.403 38.077 38.460 0.033 0.000 0.987 516 Y HN 0.184 nan 8.280 nan 0.000 0.495 517 L N 0.843 122.282 121.223 0.360 0.000 2.261 517 L HA -0.217 4.124 4.340 0.002 0.000 0.216 517 L C 1.564 178.493 176.870 0.099 0.000 1.114 517 L CA 1.720 56.704 54.840 0.240 0.000 0.777 517 L CB -1.110 41.084 42.059 0.226 0.000 0.910 517 L HN 0.359 nan 8.230 nan 0.000 0.440 518 N N -2.094 116.655 118.700 0.081 0.000 2.336 518 N HA 0.008 4.750 4.740 0.002 0.000 0.189 518 N C -0.149 175.376 175.510 0.025 0.000 1.113 518 N CA -0.026 53.054 53.050 0.051 0.000 0.858 518 N CB 0.350 38.872 38.487 0.059 0.000 0.970 518 N HN 0.178 nan 8.380 nan 0.000 0.471 519 T N 2.492 117.039 114.554 -0.011 0.000 2.744 519 T HA 0.289 4.640 4.350 0.002 0.000 0.291 519 T C -2.425 172.260 174.700 -0.026 0.000 0.957 519 T CA -1.276 60.809 62.100 -0.025 0.000 1.002 519 T CB 1.687 70.516 68.868 -0.065 0.000 0.919 519 T HN -0.071 nan 8.240 nan 0.000 0.468 520 P HA 0.360 nan 4.420 nan 0.000 0.271 520 P C 1.018 178.369 177.300 0.085 0.000 1.218 520 P CA 0.420 63.540 63.100 0.033 0.000 0.780 520 P CB 0.470 32.191 31.700 0.034 0.000 0.901 521 G N 0.544 109.352 108.800 0.014 0.000 2.176 521 G HA2 -0.181 3.781 3.960 0.002 0.000 0.232 521 G HA3 -0.181 3.781 3.960 0.002 0.000 0.232 521 G C -0.150 174.801 174.900 0.084 0.000 0.986 521 G CA -0.359 44.730 45.100 -0.018 0.000 0.643 521 G HN 0.433 nan 8.290 nan 0.000 0.522 522 L N 0.200 121.434 121.223 0.018 0.000 2.298 522 L HA 0.590 4.931 4.340 0.002 0.000 0.268 522 L C -2.018 174.885 176.870 0.055 0.000 1.010 522 L CA -2.567 52.255 54.840 -0.030 0.000 0.812 522 L CB 1.455 43.301 42.059 -0.354 0.000 1.331 522 L HN -0.173 nan 8.230 nan 0.000 0.450 523 P HA 0.054 nan 4.420 nan 0.000 0.271 523 P C -0.910 176.598 177.300 0.346 0.000 1.216 523 P CA -0.171 63.122 63.100 0.322 0.000 0.771 523 P CB 0.757 32.761 31.700 0.505 0.000 0.864 524 V N 1.630 121.606 119.914 0.104 0.000 2.973 524 V HA 0.784 4.906 4.120 0.002 0.000 0.314 524 V C -0.266 175.561 176.094 -0.445 0.000 1.066 524 V CA -0.690 61.573 62.300 -0.062 0.000 1.021 524 V CB 1.560 33.349 31.823 -0.057 0.000 1.076 524 V HN 0.821 nan 8.190 nan 0.000 0.462 525 C N 2.077 121.103 119.300 -0.457 0.000 3.284 525 C HA 0.523 4.984 4.460 0.002 0.000 0.338 525 C C -0.419 174.375 174.990 -0.326 0.000 1.237 525 C CA -0.376 58.250 59.018 -0.653 0.000 1.276 525 C CB 1.420 28.348 27.740 -1.353 0.000 1.601 525 C HN 1.141 nan 8.230 nan 0.000 0.494 526 Q N 2.355 121.961 119.800 -0.324 0.000 2.304 526 Q HA 0.131 4.472 4.340 0.002 0.000 0.301 526 Q C -0.109 175.707 176.000 -0.307 0.000 1.063 526 Q CA 1.124 56.712 55.803 -0.358 0.000 0.947 526 Q CB 0.390 28.736 28.738 -0.654 0.000 1.201 526 Q HN 0.626 nan 8.270 nan 0.000 0.389 527 D N 2.358 122.686 120.400 -0.119 0.000 2.455 527 D HA -0.015 4.626 4.640 0.002 0.000 0.234 527 D C -0.434 176.000 176.300 0.224 0.000 1.224 527 D CA 0.330 54.364 54.000 0.056 0.000 0.999 527 D CB -0.083 40.764 40.800 0.079 0.000 1.072 527 D HN 0.610 nan 8.370 nan 0.000 0.514 528 H N 2.950 122.147 119.070 0.211 0.000 2.486 528 H HA 0.164 4.721 4.556 0.002 0.000 0.284 528 H C 1.695 177.229 175.328 0.342 0.000 1.103 528 H CA -0.371 55.819 56.048 0.236 0.000 1.089 528 H CB 0.928 30.872 29.762 0.302 0.000 1.603 528 H HN 0.274 nan 8.280 nan 0.000 0.557 529 L N 0.390 121.870 121.223 0.427 0.000 1.971 529 L HA -0.221 4.120 4.340 0.002 0.000 0.215 529 L C 2.398 179.423 176.870 0.257 0.000 1.072 529 L CA 1.313 56.403 54.840 0.417 0.000 0.758 529 L CB -0.297 41.962 42.059 0.332 0.000 0.889 529 L HN 0.394 nan 8.230 nan 0.000 0.433 530 E N -0.052 120.256 120.200 0.181 0.000 2.065 530 E HA -0.279 4.072 4.350 0.002 0.000 0.201 530 E C 1.975 178.586 176.600 0.018 0.000 1.016 530 E CA 1.762 58.217 56.400 0.091 0.000 0.818 530 E CB -0.484 29.263 29.700 0.078 0.000 0.749 530 E HN 0.383 nan 8.360 nan 0.000 0.453 531 F N 0.064 119.938 119.950 -0.128 0.000 2.026 531 F HA -0.230 4.298 4.527 0.002 0.000 0.296 531 F C 2.229 177.859 175.800 -0.283 0.000 1.133 531 F CA 1.862 59.678 58.000 -0.306 0.000 1.188 531 F CB -0.933 37.730 39.000 -0.561 0.000 0.968 531 F HN 0.041 nan 8.300 nan 0.000 0.476 532 W N 0.948 122.053 121.300 -0.324 0.000 2.342 532 W HA -0.195 4.466 4.660 0.002 0.000 0.297 532 W C 2.676 178.793 176.519 -0.669 0.000 1.213 532 W CA 1.426 58.478 57.345 -0.488 0.000 1.251 532 W CB -0.596 28.767 29.460 -0.161 0.000 1.136 532 W HN 0.233 nan 8.180 nan 0.000 0.526 533 E N 0.706 120.606 120.200 -0.500 0.000 2.051 533 E HA -0.257 4.094 4.350 0.002 0.000 0.192 533 E C 2.245 178.760 176.600 -0.141 0.000 0.991 533 E CA 2.233 58.388 56.400 -0.409 0.000 0.799 533 E CB -0.325 29.312 29.700 -0.106 0.000 0.748 533 E HN 0.208 nan 8.360 nan 0.000 0.449 534 S N -0.171 115.438 115.700 -0.152 0.000 2.399 534 S HA -0.113 4.358 4.470 0.002 0.000 0.231 534 S C 2.074 176.650 174.600 -0.040 0.000 1.022 534 S CA 1.101 59.262 58.200 -0.065 0.000 0.983 534 S CB -0.398 62.734 63.200 -0.114 0.000 0.803 534 S HN 0.165 nan 8.310 nan 0.000 0.480 535 V N 1.025 120.788 119.914 -0.252 0.000 2.237 535 V HA -0.095 4.026 4.120 0.002 0.000 0.245 535 V C 2.248 178.331 176.094 -0.018 0.000 1.046 535 V CA 1.962 64.150 62.300 -0.186 0.000 1.007 535 V CB -1.024 30.584 31.823 -0.357 0.000 0.638 535 V HN 0.466 nan 8.190 nan 0.000 0.445 536 F N 0.649 120.581 119.950 -0.031 0.000 2.269 536 F HA -0.149 4.379 4.527 0.002 0.000 0.301 536 F C 2.558 178.351 175.800 -0.012 0.000 1.082 536 F CA 1.693 59.686 58.000 -0.012 0.000 1.360 536 F CB -1.091 37.877 39.000 -0.054 0.000 1.041 536 F HN 0.097 nan 8.300 nan 0.000 0.512 537 T N -0.835 113.815 114.554 0.159 0.000 2.849 537 T HA -0.148 4.203 4.350 0.002 0.000 0.270 537 T C 2.292 177.019 174.700 0.044 0.000 1.066 537 T CA 1.322 63.485 62.100 0.105 0.000 1.130 537 T CB -0.763 68.163 68.868 0.098 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.048 109.878 108.800 0.049 0.000 2.494 538 G HA2 0.112 4.073 3.960 0.002 0.000 0.216 538 G HA3 0.112 4.073 3.960 0.002 0.000 0.216 538 G C 0.582 175.420 174.900 -0.103 0.000 1.140 538 G CA -0.180 44.841 45.100 -0.132 0.000 0.801 538 G HN 0.463 nan 8.290 nan 0.000 0.536 539 L N 3.264 124.395 121.223 -0.152 0.000 2.415 539 L HA 0.266 4.608 4.340 0.002 0.000 0.269 539 L C 0.575 177.335 176.870 -0.185 0.000 1.244 539 L CA -0.409 54.093 54.840 -0.563 0.000 1.113 539 L CB -0.612 41.042 42.059 -0.675 0.000 1.352 539 L HN 0.104 nan 8.230 nan 0.000 0.433 540 T N -2.918 111.691 114.554 0.090 0.000 2.950 540 T HA 0.412 4.763 4.350 0.002 0.000 0.288 540 T C 0.191 175.211 174.700 0.534 0.000 1.035 540 T CA -0.671 61.615 62.100 0.310 0.000 1.028 540 T CB 1.401 70.408 68.868 0.232 0.000 1.109 540 T HN 0.548 nan 8.240 nan 0.000 0.514 541 H N -1.133 118.085 119.070 0.247 0.000 2.756 541 H HA -0.113 4.444 4.556 0.002 0.000 0.315 541 H C 0.021 175.474 175.328 0.209 0.000 1.210 541 H CA 0.387 56.548 56.048 0.189 0.000 1.150 541 H CB -1.798 28.043 29.762 0.132 0.000 1.463 541 H HN 0.804 nan 8.280 nan 0.000 0.427 542 I N 0.201 120.968 120.570 0.328 0.000 2.779 542 I HA 0.027 4.198 4.170 0.002 0.000 0.285 542 I C 0.742 176.879 176.117 0.033 0.000 1.134 542 I CA -0.197 61.224 61.300 0.202 0.000 1.398 542 I CB 0.554 38.628 38.000 0.123 0.000 1.404 542 I HN 0.266 nan 8.210 nan 0.000 0.587 543 D N 5.471 125.847 120.400 -0.041 0.000 2.339 543 D HA 0.171 4.812 4.640 0.002 0.000 0.256 543 D C 0.757 176.997 176.300 -0.100 0.000 1.214 543 D CA 0.237 54.142 54.000 -0.159 0.000 0.877 543 D CB 1.643 42.156 40.800 -0.478 0.000 1.111 543 D HN 0.616 nan 8.370 nan 0.000 0.478 544 A N 4.284 127.060 122.820 -0.073 0.000 1.940 544 A HA -0.262 4.059 4.320 0.002 0.000 0.219 544 A C 1.949 179.533 177.584 0.000 0.000 1.176 544 A CA 1.869 53.889 52.037 -0.029 0.000 0.631 544 A CB -0.826 18.161 19.000 -0.022 0.000 0.814 544 A HN 0.832 nan 8.150 nan 0.000 0.446 545 H N -1.250 117.742 119.070 -0.130 0.000 2.387 545 H HA -0.065 4.492 4.556 0.002 0.000 0.299 545 H C 1.628 177.012 175.328 0.094 0.000 1.090 545 H CA 1.911 57.917 56.048 -0.071 0.000 1.332 545 H CB -0.364 29.304 29.762 -0.156 0.000 1.386 545 H HN 0.576 nan 8.280 nan 0.000 0.516 546 F N -0.777 119.117 119.950 -0.094 0.000 2.163 546 F HA -0.124 4.404 4.527 0.002 0.000 0.297 546 F C 2.602 178.322 175.800 -0.135 0.000 1.094 546 F CA 0.213 58.137 58.000 -0.127 0.000 1.290 546 F CB -0.081 38.889 39.000 -0.050 0.000 1.017 546 F HN 0.157 nan 8.300 nan 0.000 0.483 547 L N -0.421 120.845 121.223 0.073 0.000 1.989 547 L HA -0.283 4.058 4.340 0.002 0.000 0.211 547 L C 2.743 179.553 176.870 -0.099 0.000 1.071 547 L CA 1.583 56.398 54.840 -0.042 0.000 0.749 547 L CB -0.513 41.504 42.059 -0.071 0.000 0.890 547 L HN 0.136 nan 8.230 nan 0.000 0.431 548 S N -0.769 114.876 115.700 -0.093 0.000 2.374 548 S HA -0.294 4.177 4.470 0.002 0.000 0.227 548 S C 1.848 176.386 174.600 -0.104 0.000 1.037 548 S CA 1.791 59.923 58.200 -0.113 0.000 1.024 548 S CB -0.126 63.036 63.200 -0.064 0.000 0.861 548 S HN 0.513 nan 8.310 nan 0.000 0.456 549 Q N -0.365 119.372 119.800 -0.106 0.000 2.119 549 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 549 Q C 2.433 178.396 176.000 -0.061 0.000 0.972 549 Q CA 1.844 57.593 55.803 -0.090 0.000 0.847 549 Q CB -0.357 28.312 28.738 -0.114 0.000 0.903 549 Q HN 0.865 nan 8.270 nan 0.000 0.433 550 T N -1.452 113.064 114.554 -0.063 0.000 2.951 550 T HA -0.027 4.325 4.350 0.002 0.000 0.268 550 T C 1.573 176.259 174.700 -0.024 0.000 1.073 550 T CA 0.622 62.690 62.100 -0.053 0.000 1.134 550 T CB 0.040 68.877 68.868 -0.052 0.000 0.884 550 T HN 0.116 nan 8.240 nan 0.000 0.479 551 K N 1.124 121.479 120.400 -0.075 0.000 2.031 551 K HA -0.005 4.316 4.320 0.002 0.000 0.205 551 K C 2.613 179.290 176.600 0.128 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 -0.501 0.000 0.717 551 K HN 0.436 nan 8.250 nan 0.000 0.438 552 Q N 0.019 119.850 119.800 0.052 0.000 2.369 552 Q HA -0.013 4.328 4.340 0.002 0.000 0.206 552 Q C 1.664 177.702 176.000 0.063 0.000 0.963 552 Q CA 0.830 56.683 55.803 0.083 0.000 0.894 552 Q CB 0.125 28.889 28.738 0.044 0.000 0.965 552 Q HN 0.290 nan 8.270 nan 0.000 0.475 553 A N -0.243 122.600 122.820 0.038 0.000 2.218 553 A HA 0.291 4.613 4.320 0.002 0.000 0.209 553 A C 1.555 179.157 177.584 0.030 0.000 1.168 553 A CA 0.711 52.759 52.037 0.019 0.000 0.804 553 A CB -0.177 18.813 19.000 -0.015 0.000 0.834 553 A HN 0.412 nan 8.150 nan 0.000 0.482 554 G N -0.122 108.719 108.800 0.069 0.000 2.148 554 G HA2 -0.231 3.730 3.960 0.002 0.000 0.254 554 G HA3 -0.231 3.730 3.960 0.002 0.000 0.254 554 G C -0.280 174.644 174.900 0.040 0.000 0.981 554 G CA 0.209 45.350 45.100 0.068 0.000 0.670 554 G HN 0.481 nan 8.290 nan 0.000 0.528 555 D N 0.911 121.328 120.400 0.028 0.000 2.449 555 D HA 0.125 4.767 4.640 0.002 0.000 0.236 555 D C 0.838 177.159 176.300 0.035 0.000 1.149 555 D CA 0.184 54.187 54.000 0.005 0.000 0.878 555 D CB 0.371 41.149 40.800 -0.036 0.000 1.198 555 D HN 0.261 nan 8.370 nan 0.000 0.446 556 N N 1.012 119.738 118.700 0.043 0.000 2.525 556 N HA 0.091 4.832 4.740 0.002 0.000 0.271 556 N C 0.156 175.760 175.510 0.157 0.000 1.194 556 N CA -0.201 52.859 53.050 0.017 0.000 0.964 556 N CB 0.275 38.828 38.487 0.109 0.000 1.126 556 N HN 0.342 nan 8.380 nan 0.000 0.452 557 F N -1.075 118.916 119.950 0.067 0.000 2.891 557 F HA -0.161 4.367 4.527 0.002 0.000 0.272 557 F C -1.126 174.747 175.800 0.121 0.000 1.004 557 F CA -0.385 57.679 58.000 0.107 0.000 0.938 557 F CB -1.386 37.664 39.000 0.083 0.000 0.939 557 F HN 0.515 nan 8.300 nan 0.000 0.833 558 P HA -0.260 nan 4.420 nan 0.000 0.218 558 P C 1.594 179.000 177.300 0.178 0.000 1.148 558 P CA 1.769 64.949 63.100 0.132 0.000 0.822 558 P CB 0.022 31.760 31.700 0.062 0.000 0.784 559 Y N 0.935 121.333 120.300 0.163 0.000 2.133 559 Y HA -0.138 4.413 4.550 0.002 0.000 0.287 559 Y C 2.590 178.688 175.900 0.330 0.000 1.134 559 Y CA 1.488 59.728 58.100 0.234 0.000 1.133 559 Y CB -0.973 37.660 38.460 0.288 0.000 0.987 559 Y HN -0.274 nan 8.280 nan 0.000 0.502 560 L N -1.297 120.244 121.223 0.531 0.000 2.042 560 L HA -0.253 4.088 4.340 0.002 0.000 0.210 560 L C 2.289 179.409 176.870 0.416 0.000 1.076 560 L CA 1.203 56.290 54.840 0.411 0.000 0.749 560 L CB -0.970 41.154 42.059 0.109 0.000 0.893 560 L HN 0.136 nan 8.230 nan 0.000 0.432 561 V N 0.344 120.426 119.914 0.279 0.000 2.255 561 V HA -0.320 3.801 4.120 0.002 0.000 0.247 561 V C 2.804 179.034 176.094 0.226 0.000 1.051 561 V CA 2.014 64.420 62.300 0.176 0.000 1.018 561 V CB -0.938 30.829 31.823 -0.092 0.000 0.641 561 V HN 0.498 nan 8.190 nan 0.000 0.445 562 A N -1.447 121.447 122.820 0.123 0.000 1.933 562 A HA -0.273 4.048 4.320 0.002 0.000 0.218 562 A C 2.147 179.807 177.584 0.128 0.000 1.175 562 A CA 2.054 54.150 52.037 0.097 0.000 0.628 562 A CB -0.774 18.246 19.000 0.035 0.000 0.814 562 A HN 0.624 nan 8.150 nan 0.000 0.444 563 Y N 0.198 120.509 120.300 0.018 0.000 2.181 563 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 563 Y C 2.623 178.569 175.900 0.076 0.000 1.146 563 Y CA 2.248 60.365 58.100 0.029 0.000 1.164 563 Y CB -0.368 38.135 38.460 0.071 0.000 0.982 563 Y HN 0.466 nan 8.280 nan 0.000 0.515 564 Q N 0.272 120.180 119.800 0.179 0.000 2.124 564 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 564 Q C 2.182 178.105 176.000 -0.128 0.000 0.977 564 Q CA 1.895 57.685 55.803 -0.021 0.000 0.850 564 Q CB -0.556 28.265 28.738 0.139 0.000 0.901 564 Q HN 0.457 nan 8.270 nan 0.000 0.429 565 A N -0.657 122.176 122.820 0.021 0.000 1.898 565 A HA -0.153 4.168 4.320 0.002 0.000 0.216 565 A C 2.298 179.873 177.584 -0.015 0.000 1.181 565 A CA 1.840 53.802 52.037 -0.125 0.000 0.620 565 A CB -1.024 17.779 19.000 -0.328 0.000 0.819 565 A HN 0.492 nan 8.150 nan 0.000 0.442 566 T N -0.299 114.311 114.554 0.092 0.000 2.708 566 T HA -0.128 4.223 4.350 0.002 0.000 0.266 566 T C 1.898 176.530 174.700 -0.114 0.000 1.037 566 T CA 1.656 63.805 62.100 0.082 0.000 1.146 566 T CB -0.449 68.304 68.868 -0.192 0.000 0.865 566 T HN 0.146 nan 8.240 nan 0.000 0.435 567 V N 0.978 120.704 119.914 -0.314 0.000 2.295 567 V HA -0.227 3.895 4.120 0.002 0.000 0.246 567 V C 2.854 178.820 176.094 -0.214 0.000 1.049 567 V CA 1.485 63.589 62.300 -0.327 0.000 1.024 567 V CB -0.809 30.684 31.823 -0.549 0.000 0.648 567 V HN 0.627 nan 8.190 nan 0.000 0.447 568 C N 0.138 119.301 119.300 -0.227 0.000 2.413 568 C HA -0.166 4.295 4.460 0.002 0.000 0.278 568 C C 3.115 178.052 174.990 -0.087 0.000 1.224 568 C CA 0.959 59.856 59.018 -0.202 0.000 1.732 568 C CB -1.449 26.119 27.740 -0.287 0.000 2.050 568 C HN 0.643 nan 8.230 nan 0.000 0.463 569 A N 0.521 123.343 122.820 0.003 0.000 1.892 569 A HA -0.243 4.078 4.320 0.002 0.000 0.218 569 A C 2.181 179.794 177.584 0.049 0.000 1.188 569 A CA 1.799 53.891 52.037 0.092 0.000 0.631 569 A CB -0.621 18.544 19.000 0.274 0.000 0.822 569 A HN 0.702 nan 8.150 nan 0.000 0.447 570 R N -0.866 119.647 120.500 0.023 0.000 2.193 570 R HA -0.001 4.340 4.340 0.002 0.000 0.229 570 R C 1.773 178.082 176.300 0.015 0.000 1.110 570 R CA 0.946 57.056 56.100 0.017 0.000 0.988 570 R CB -0.264 30.043 30.300 0.012 0.000 0.871 570 R HN 0.501 nan 8.270 nan 0.000 0.458 571 A N 0.151 122.967 122.820 -0.006 0.000 2.348 571 A HA 0.049 4.370 4.320 0.002 0.000 0.224 571 A C 0.263 177.814 177.584 -0.056 0.000 1.227 571 A CA -0.245 51.778 52.037 -0.023 0.000 0.885 571 A CB 0.243 19.227 19.000 -0.027 0.000 0.933 571 A HN 0.293 nan 8.150 nan 0.000 0.506 572 Q N -1.620 118.168 119.800 -0.019 0.000 2.461 572 Q HA -0.238 4.103 4.340 0.002 0.000 0.273 572 Q C 0.266 176.216 176.000 -0.084 0.000 1.163 572 Q CA 0.416 56.225 55.803 0.009 0.000 0.929 572 Q CB -2.096 26.695 28.738 0.087 0.000 1.334 572 Q HN 0.908 nan 8.270 nan 0.000 0.499 573 A N 0.741 123.489 122.820 -0.120 0.000 2.320 573 A HA 0.838 5.159 4.320 0.002 0.000 0.334 573 A C -2.268 175.217 177.584 -0.165 0.000 1.147 573 A CA -1.450 50.481 52.037 -0.176 0.000 0.820 573 A CB 0.997 19.874 19.000 -0.204 0.000 1.218 573 A HN 0.027 nan 8.150 nan 0.000 0.482 574 P HA 0.339 nan 4.420 nan 0.000 0.276 574 P C -2.755 174.209 177.300 -0.560 0.000 1.252 574 P CA -1.443 61.480 63.100 -0.296 0.000 0.802 574 P CB 0.479 32.084 31.700 -0.158 0.000 1.035 575 P HA 0.200 nan 4.420 nan 0.000 0.275 575 P C -2.016 174.641 177.300 -1.071 0.000 1.266 575 P CA -1.629 60.791 63.100 -1.133 0.000 0.793 575 P CB -0.716 30.186 31.700 -1.329 0.000 1.074 576 P HA -0.141 nan 4.420 nan 0.000 0.217 576 P C 0.636 177.657 177.300 -0.465 0.000 1.148 576 P CA 1.857 64.564 63.100 -0.655 0.000 0.834 576 P CB -0.010 31.392 31.700 -0.497 0.000 0.783 577 S N -4.121 111.250 115.700 -0.549 0.000 2.757 577 S HA 0.366 4.837 4.470 0.002 0.000 0.285 577 S C -1.434 172.972 174.600 -0.323 0.000 1.196 577 S CA -0.889 57.154 58.200 -0.263 0.000 0.856 577 S CB 0.048 63.272 63.200 0.040 0.000 1.212 577 S HN 0.017 nan 8.310 nan 0.000 0.516 578 W N 1.679 123.044 121.300 0.109 0.000 2.390 578 W HA 0.333 4.994 4.660 0.002 0.000 0.397 578 W C -0.152 176.447 176.519 0.134 0.000 0.839 578 W CA -0.407 57.009 57.345 0.118 0.000 2.576 578 W CB 0.226 29.717 29.460 0.053 0.000 1.346 578 W HN 0.873 nan 8.180 nan 0.000 0.708 579 D N -1.473 119.134 120.400 0.345 0.000 2.432 579 D HA 0.037 4.678 4.640 0.002 0.000 0.258 579 D C 1.591 177.974 176.300 0.139 0.000 1.146 579 D CA -0.206 53.918 54.000 0.207 0.000 1.015 579 D CB 0.976 41.858 40.800 0.135 0.000 1.107 579 D HN -0.159 nan 8.370 nan 0.000 0.529 580 Q N 0.118 119.952 119.800 0.058 0.000 2.142 580 Q HA -0.303 4.039 4.340 0.002 0.000 0.213 580 Q C 1.933 177.879 176.000 -0.090 0.000 1.004 580 Q CA 1.762 57.567 55.803 0.004 0.000 0.883 580 Q CB -0.691 28.037 28.738 -0.017 0.000 0.939 580 Q HN 0.758 nan 8.270 nan 0.000 0.413 581 M N -1.132 118.329 119.600 -0.233 0.000 2.192 581 M HA -0.207 4.274 4.480 0.002 0.000 0.259 581 M C 0.482 176.356 176.300 -0.709 0.000 1.071 581 M CA 1.743 56.718 55.300 -0.542 0.000 1.082 581 M CB -0.069 32.059 32.600 -0.787 0.000 1.373 581 M HN 0.263 nan 8.290 nan 0.000 0.408 582 W N 0.130 121.404 121.300 -0.044 0.000 3.102 582 W HA 0.197 4.858 4.660 0.002 0.000 0.401 582 W C 1.641 178.146 176.519 -0.022 0.000 1.070 582 W CA -0.467 56.817 57.345 -0.101 0.000 1.921 582 W CB -0.086 29.251 29.460 -0.205 0.000 1.118 582 W HN 0.210 nan 8.180 nan 0.000 0.647 583 K N 0.331 120.813 120.400 0.136 0.000 2.160 583 K HA -0.251 4.070 4.320 0.002 0.000 0.206 583 K C 1.745 178.413 176.600 0.114 0.000 1.047 583 K CA 1.967 58.345 56.287 0.152 0.000 0.930 583 K CB -1.199 31.348 32.500 0.079 0.000 0.720 583 K HN 0.317 nan 8.250 nan 0.000 0.450 584 C N -0.265 119.045 119.300 0.017 0.000 2.421 584 C HA 0.138 4.599 4.460 0.002 0.000 0.296 584 C C 1.947 176.910 174.990 -0.044 0.000 1.470 584 C CA -0.110 58.882 59.018 -0.043 0.000 1.779 584 C CB -1.316 26.305 27.740 -0.197 0.000 1.715 584 C HN 0.514 nan 8.230 nan 0.000 0.564 585 L N -0.239 121.003 121.223 0.030 0.000 2.638 585 L HA 0.225 4.566 4.340 0.002 0.000 0.232 585 L C 2.573 179.644 176.870 0.335 0.000 1.099 585 L CA -0.071 54.837 54.840 0.113 0.000 0.883 585 L CB -0.468 41.593 42.059 0.003 0.000 1.136 585 L HN 0.207 nan 8.230 nan 0.000 0.492 586 I N 1.386 122.181 120.570 0.376 0.000 2.248 586 I HA -0.339 3.832 4.170 0.002 0.000 0.248 586 I C 2.499 178.677 176.117 0.102 0.000 1.107 586 I CA 1.715 63.150 61.300 0.225 0.000 1.373 586 I CB -0.388 37.677 38.000 0.108 0.000 1.055 586 I HN 0.407 nan 8.210 nan 0.000 0.418 587 R N 0.389 120.971 120.500 0.136 0.000 2.249 587 R HA -0.158 4.183 4.340 0.002 0.000 0.230 587 R C 1.490 177.861 176.300 0.117 0.000 1.121 587 R CA 1.266 57.434 56.100 0.113 0.000 0.997 587 R CB -0.051 30.337 30.300 0.147 0.000 0.867 587 R HN 0.381 nan 8.270 nan 0.000 0.465 588 L N 0.056 121.376 121.223 0.161 0.000 2.693 588 L HA 0.209 4.550 4.340 0.002 0.000 0.235 588 L C 1.868 178.829 176.870 0.152 0.000 1.127 588 L CA 0.371 55.304 54.840 0.155 0.000 0.914 588 L CB 0.003 42.174 42.059 0.186 0.000 1.193 588 L HN 0.010 nan 8.230 nan 0.000 0.502 589 K N 1.219 121.707 120.400 0.146 0.000 2.117 589 K HA -0.251 4.071 4.320 0.002 0.000 0.215 589 K C -0.613 176.028 176.600 0.069 0.000 1.053 589 K CA 2.307 58.648 56.287 0.089 0.000 0.935 589 K CB -0.838 31.527 32.500 -0.225 0.000 0.719 589 K HN 0.212 nan 8.250 nan 0.000 0.460 590 P HA -0.125 nan 4.420 nan 0.000 0.219 590 P C 0.947 178.276 177.300 0.049 0.000 1.146 590 P CA 1.818 64.932 63.100 0.023 0.000 0.808 590 P CB 0.015 31.719 31.700 0.007 0.000 0.779 591 T N -4.476 110.129 114.554 0.084 0.000 3.039 591 T HA 0.138 4.489 4.350 0.002 0.000 0.250 591 T C 0.772 175.594 174.700 0.203 0.000 1.052 591 T CA -0.027 62.134 62.100 0.103 0.000 1.125 591 T CB -0.810 68.115 68.868 0.095 0.000 0.908 591 T HN -0.091 nan 8.240 nan 0.000 0.473 592 L N 4.129 125.475 121.223 0.206 0.000 2.453 592 L HA 0.396 4.737 4.340 0.002 0.000 0.272 592 L C 0.480 177.516 176.870 0.276 0.000 1.182 592 L CA -0.354 54.616 54.840 0.216 0.000 0.858 592 L CB 0.031 42.203 42.059 0.189 0.000 1.120 592 L HN 0.568 nan 8.230 nan 0.000 0.474 593 H N 1.411 120.506 119.070 0.040 0.000 3.037 593 H HA 0.632 5.189 4.556 0.002 0.000 0.336 593 H C -0.159 175.171 175.328 0.003 0.000 1.323 593 H CA -0.370 55.697 56.048 0.031 0.000 1.159 593 H CB 1.069 30.846 29.762 0.026 0.000 1.882 593 H HN 0.783 nan 8.280 nan 0.000 0.535 594 G N 0.831 109.592 108.800 -0.064 0.000 2.627 594 G HA2 -0.109 3.852 3.960 0.002 0.000 0.214 594 G HA3 -0.109 3.852 3.960 0.002 0.000 0.214 594 G C -3.014 171.819 174.900 -0.111 0.000 1.331 594 G CA -0.493 44.534 45.100 -0.121 0.000 0.891 594 G HN 0.755 nan 8.290 nan 0.000 0.539 595 P HA 0.423 nan 4.420 nan 0.000 0.276 595 P C -0.175 177.028 177.300 -0.161 0.000 1.252 595 P CA 0.040 63.069 63.100 -0.117 0.000 0.802 595 P CB 0.922 32.567 31.700 -0.091 0.000 1.035 596 T N 2.819 117.259 114.554 -0.189 0.000 2.817 596 T HA 0.297 4.648 4.350 0.002 0.000 0.293 596 T C -2.193 172.372 174.700 -0.225 0.000 0.964 596 T CA -1.113 60.835 62.100 -0.254 0.000 1.085 596 T CB 0.061 68.731 68.868 -0.330 0.000 0.921 596 T HN 0.263 nan 8.240 nan 0.000 0.502 597 P HA 0.224 nan 4.420 nan 0.000 0.238 597 P C -0.409 176.715 177.300 -0.292 0.000 1.794 597 P CA -0.610 62.366 63.100 -0.206 0.000 1.088 597 P CB -0.157 31.418 31.700 -0.208 0.000 1.923 598 L N 2.654 123.722 121.223 -0.260 0.000 2.534 598 L HA -0.006 4.335 4.340 0.002 0.000 0.271 598 L C 0.904 177.566 176.870 -0.347 0.000 1.178 598 L CA 0.756 55.415 54.840 -0.301 0.000 0.907 598 L CB -0.158 41.770 42.059 -0.220 0.000 1.164 598 L HN 0.280 nan 8.230 nan 0.000 0.482 599 L N 5.822 126.705 121.223 -0.567 0.000 2.298 599 L HA 0.127 4.468 4.340 0.002 0.000 0.209 599 L C -0.465 175.940 176.870 -0.775 0.000 1.084 599 L CA 0.059 54.443 54.840 -0.760 0.000 0.816 599 L CB -0.279 41.039 42.059 -1.236 0.000 0.967 599 L HN 0.713 nan 8.230 nan 0.000 0.460 600 Y N -3.003 117.143 120.300 -0.258 0.000 2.852 600 Y HA 0.473 5.024 4.550 0.002 0.000 0.350 600 Y C -0.863 174.878 175.900 -0.266 0.000 1.272 600 Y CA -2.270 55.556 58.100 -0.457 0.000 1.086 600 Y CB 0.454 38.334 38.460 -0.968 0.000 1.408 600 Y HN -0.243 nan 8.280 nan 0.000 0.447 601 R N 1.083 121.584 120.500 0.002 0.000 2.265 601 R HA 0.612 4.953 4.340 0.002 0.000 0.328 601 R C -0.280 176.068 176.300 0.080 0.000 0.969 601 R CA -0.462 55.670 56.100 0.053 0.000 0.832 601 R CB 1.053 31.361 30.300 0.014 0.000 1.139 601 R HN 0.787 nan 8.270 nan 0.000 0.457 602 L N 1.248 122.563 121.223 0.154 0.000 2.664 602 L HA 0.392 4.734 4.340 0.002 0.000 0.233 602 L C 0.900 177.823 176.870 0.090 0.000 1.113 602 L CA -0.058 54.841 54.840 0.099 0.000 0.896 602 L CB 0.799 42.948 42.059 0.150 0.000 1.163 602 L HN 0.828 nan 8.230 nan 0.000 0.497 603 G N -0.504 108.370 108.800 0.122 0.000 2.435 603 G HA2 0.520 4.481 3.960 0.002 0.000 0.296 603 G HA3 0.520 4.481 3.960 0.002 0.000 0.296 603 G C -1.583 173.377 174.900 0.100 0.000 1.240 603 G CA -0.060 45.100 45.100 0.100 0.000 0.872 603 G HN -0.056 nan 8.290 nan 0.000 0.480 604 A N -0.843 122.032 122.820 0.093 0.000 2.462 604 A HA 0.577 4.898 4.320 0.002 0.000 0.243 604 A C -0.117 177.506 177.584 0.065 0.000 1.076 604 A CA 0.000 52.078 52.037 0.068 0.000 0.773 604 A CB 0.524 19.561 19.000 0.062 0.000 1.010 604 A HN 1.381 nan 8.150 nan 0.000 0.493 605 V N 3.215 123.141 119.914 0.020 0.000 2.378 605 V HA 0.260 4.381 4.120 0.002 0.000 0.288 605 V C 0.428 176.503 176.094 -0.032 0.000 1.016 605 V CA -0.167 62.116 62.300 -0.028 0.000 0.840 605 V CB 0.985 32.776 31.823 -0.054 0.000 0.994 605 V HN 1.119 nan 8.190 nan 0.000 0.431 606 Q N 2.306 122.078 119.800 -0.047 0.000 2.442 606 Q HA 0.162 4.503 4.340 0.002 0.000 0.228 606 Q C 0.962 176.937 176.000 -0.042 0.000 0.902 606 Q CA 0.108 55.896 55.803 -0.024 0.000 0.933 606 Q CB 0.377 29.123 28.738 0.013 0.000 1.071 606 Q HN 0.771 nan 8.270 nan 0.000 0.562 607 N N 1.212 119.856 118.700 -0.094 0.000 2.424 607 N HA -0.011 4.730 4.740 0.002 0.000 0.257 607 N C -0.715 174.740 175.510 -0.092 0.000 1.250 607 N CA -0.014 52.979 53.050 -0.095 0.000 0.946 607 N CB 0.661 39.046 38.487 -0.169 0.000 1.175 607 N HN -0.030 nan 8.380 nan 0.000 0.477 608 E N -0.378 119.778 120.200 -0.072 0.000 2.422 608 E HA 0.173 4.524 4.350 0.002 0.000 0.260 608 E C -0.741 175.800 176.600 -0.099 0.000 1.108 608 E CA -0.076 56.283 56.400 -0.068 0.000 0.943 608 E CB 0.765 30.435 29.700 -0.050 0.000 0.961 608 E HN 0.194 nan 8.360 nan 0.000 0.443 609 V N 1.462 121.323 119.914 -0.088 0.000 2.735 609 V HA 0.306 4.427 4.120 0.002 0.000 0.310 609 V C -0.187 175.856 176.094 -0.085 0.000 1.061 609 V CA -0.624 61.613 62.300 -0.105 0.000 0.913 609 V CB 2.220 33.980 31.823 -0.105 0.000 1.005 609 V HN 0.676 nan 8.190 nan 0.000 0.428 610 T N 1.378 115.877 114.554 -0.093 0.000 2.829 610 T HA 0.466 4.818 4.350 0.002 0.000 0.280 610 T C 0.492 175.153 174.700 -0.064 0.000 0.999 610 T CA 0.219 62.279 62.100 -0.067 0.000 0.983 610 T CB 1.289 70.120 68.868 -0.062 0.000 0.968 610 T HN 0.943 nan 8.240 nan 0.000 0.446 611 T N -0.008 114.520 114.554 -0.044 0.000 3.215 611 T HA 0.142 4.494 4.350 0.002 0.000 0.271 611 T C 1.382 176.077 174.700 -0.008 0.000 1.012 611 T CA 0.206 62.285 62.100 -0.034 0.000 0.899 611 T CB -0.390 68.459 68.868 -0.033 0.000 1.089 611 T HN 0.651 nan 8.240 nan 0.000 0.552 612 T N -1.954 112.599 114.554 -0.002 0.000 3.086 612 T HA 0.123 4.474 4.350 0.002 0.000 0.250 612 T C 0.622 175.328 174.700 0.011 0.000 1.074 612 T CA -0.411 61.688 62.100 -0.000 0.000 0.988 612 T CB -0.500 68.357 68.868 -0.019 0.000 0.988 612 T HN 0.537 nan 8.240 nan 0.000 0.530 613 H N 2.800 121.840 119.070 -0.049 0.000 2.848 613 H HA 0.133 4.690 4.556 0.002 0.000 0.341 613 H C -1.733 173.589 175.328 -0.010 0.000 1.060 613 H CA -1.431 54.591 56.048 -0.042 0.000 1.444 613 H CB 1.562 31.282 29.762 -0.068 0.000 1.446 613 H HN -0.013 nan 8.280 nan 0.000 0.583 614 P HA -0.220 nan 4.420 nan 0.000 0.217 614 P C 1.669 179.068 177.300 0.165 0.000 1.158 614 P CA 1.598 64.669 63.100 -0.048 0.000 0.887 614 P CB 0.175 31.773 31.700 -0.169 0.000 0.792 615 I N -1.469 119.326 120.570 0.376 0.000 2.226 615 I HA -0.253 3.918 4.170 0.002 0.000 0.245 615 I C 2.148 178.420 176.117 0.258 0.000 1.100 615 I CA 1.715 63.219 61.300 0.339 0.000 1.374 615 I CB -1.093 37.116 38.000 0.348 0.000 1.057 615 I HN 0.013 nan 8.210 nan 0.000 0.413 616 T N 0.590 115.256 114.554 0.187 0.000 2.684 616 T HA -0.216 4.136 4.350 0.002 0.000 0.267 616 T C 1.894 176.650 174.700 0.094 0.000 1.036 616 T CA 1.474 63.620 62.100 0.078 0.000 1.148 616 T CB -0.203 68.679 68.868 0.024 0.000 0.863 616 T HN 0.292 nan 8.240 nan 0.000 0.436 617 K N -0.002 120.460 120.400 0.105 0.000 2.103 617 K HA -0.126 4.196 4.320 0.002 0.000 0.207 617 K C 2.119 178.788 176.600 0.116 0.000 1.048 617 K CA 1.360 57.697 56.287 0.084 0.000 0.930 617 K CB -0.327 32.213 32.500 0.066 0.000 0.716 617 K HN 0.371 nan 8.250 nan 0.000 0.444 618 Y N 1.641 121.966 120.300 0.041 0.000 2.145 618 Y HA -0.210 4.341 4.550 0.002 0.000 0.286 618 Y C 1.782 177.711 175.900 0.048 0.000 1.145 618 Y CA 1.243 59.366 58.100 0.038 0.000 1.148 618 Y CB -0.039 38.446 38.460 0.040 0.000 0.981 618 Y HN -0.085 nan 8.280 nan 0.000 0.507 619 I N 0.162 120.739 120.570 0.012 0.000 2.179 619 I HA -0.349 3.822 4.170 0.002 0.000 0.242 619 I C 2.398 178.515 176.117 -0.000 0.000 1.088 619 I CA 1.726 63.014 61.300 -0.022 0.000 1.357 619 I CB -1.334 36.769 38.000 0.171 0.000 1.051 619 I HN 0.372 nan 8.210 nan 0.000 0.409 620 M N 0.621 120.236 119.600 0.025 0.000 2.108 620 M HA -0.194 4.287 4.480 0.002 0.000 0.261 620 M C 2.441 178.723 176.300 -0.029 0.000 1.066 620 M CA 2.209 57.520 55.300 0.019 0.000 1.107 620 M CB -0.520 32.090 32.600 0.016 0.000 1.356 620 M HN 0.260 nan 8.290 nan 0.000 0.406 621 A N -0.707 122.072 122.820 -0.068 0.000 1.969 621 A HA -0.154 4.167 4.320 0.002 0.000 0.218 621 A C 2.217 179.718 177.584 -0.138 0.000 1.169 621 A CA 1.458 53.441 52.037 -0.091 0.000 0.635 621 A CB -1.161 17.796 19.000 -0.073 0.000 0.810 621 A HN 0.631 nan 8.150 nan 0.000 0.445 622 C N -0.952 118.215 119.300 -0.220 0.000 2.432 622 C HA -0.013 4.448 4.460 0.002 0.000 0.280 622 C C 2.752 177.767 174.990 0.041 0.000 1.353 622 C CA 1.214 60.131 59.018 -0.168 0.000 1.766 622 C CB -1.272 26.273 27.740 -0.325 0.000 1.924 622 C HN 0.643 nan 8.230 nan 0.000 0.509 623 M N -0.097 119.511 119.600 0.013 0.000 2.394 623 M HA -0.044 4.437 4.480 0.002 0.000 0.266 623 M C 2.252 178.428 176.300 -0.207 0.000 1.098 623 M CA 1.025 56.221 55.300 -0.172 0.000 1.149 623 M CB -0.402 32.117 32.600 -0.136 0.000 1.369 623 M HN 0.200 nan 8.290 nan 0.000 0.450 624 S N 0.663 116.291 115.700 -0.121 0.000 2.419 624 S HA 0.137 4.608 4.470 0.002 0.000 0.233 624 S C 0.749 175.282 174.600 -0.111 0.000 1.016 624 S CA 0.860 58.998 58.200 -0.105 0.000 0.974 624 S CB -0.171 62.988 63.200 -0.067 0.000 0.786 624 S HN 0.563 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.754 122.820 -0.110 0.000 2.254 625 A HA 0.000 4.321 4.320 0.002 0.000 0.244 625 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 625 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486