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 2oid_1_C DATA FIRST_RESID 166 DATA SEQUENCE HSFSFYELKN VTNNFDERPI XXXXXXMGXX XXGVVYKGYV NNTTVAVKKX DATA SEQUENCE XXXXXXXXXX XXXXXXXEIK VMAKCQHENL VELLGFSSDG DDLCLVYVYM DATA SEQUENCE PNGSLLDRLS CLDGTPPLSW HMRCKIAQGA ANGINFLHEN HHIHRDIKSA DATA SEQUENCE NILLDEAFTA KISDFGLARA XXXXXXXVMX XRIVGTTAYM APEALRGEIT DATA SEQUENCE PKSDIYSFGV VLLEIITGLP AVDEHREPQL LLDIKEEIED EEKTIEDYID DATA SEQUENCE KKMNDADSTS VEAMYSVASQ CLHEKKNKRP DIKKVQQLLQ EMT 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 166 H HA 0.000 nan 4.556 nan 0.000 0.296 166 H C 0.000 174.882 175.328 -0.743 0.000 0.993 166 H CA 0.000 55.752 56.048 -0.493 0.000 1.023 166 H CB 0.000 29.367 29.762 -0.658 0.000 1.292 167 S N 3.759 119.158 115.700 -0.501 0.000 2.496 167 S HA 0.370 4.840 4.470 -0.000 0.000 0.221 167 S C -1.413 173.023 174.600 -0.273 0.000 1.260 167 S CA -0.632 57.178 58.200 -0.650 0.000 1.181 167 S CB -0.309 62.489 63.200 -0.670 0.000 1.136 167 S HN 0.376 nan 8.310 nan 0.000 0.467 168 F N 3.032 122.931 119.950 -0.085 0.000 2.418 168 F HA 0.369 4.896 4.527 -0.000 0.000 0.341 168 F C 1.459 177.269 175.800 0.017 0.000 1.120 168 F CA -0.418 57.562 58.000 -0.033 0.000 1.232 168 F CB 0.707 39.635 39.000 -0.120 0.000 1.175 168 F HN 0.545 nan 8.300 nan 0.000 0.569 169 S N 2.610 118.450 115.700 0.233 0.000 2.564 169 S HA 0.076 4.545 4.470 -0.000 0.000 0.278 169 S C 0.825 175.550 174.600 0.208 0.000 1.333 169 S CA -0.700 57.629 58.200 0.215 0.000 1.048 169 S CB 0.217 63.548 63.200 0.219 0.000 0.900 169 S HN 0.688 nan 8.310 nan 0.000 0.505 170 F N 2.134 122.091 119.950 0.012 0.000 2.202 170 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 170 F C 1.389 177.102 175.800 -0.145 0.000 1.082 170 F CA 1.389 59.325 58.000 -0.108 0.000 1.313 170 F CB -0.282 38.552 39.000 -0.276 0.000 1.024 170 F HN 0.744 nan 8.300 nan 0.000 0.495 171 Y N -0.196 120.097 120.300 -0.012 0.000 2.395 171 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 171 Y C 2.438 178.242 175.900 -0.159 0.000 1.123 171 Y CA 1.104 59.123 58.100 -0.134 0.000 1.227 171 Y CB -0.623 37.837 38.460 -0.001 0.000 1.012 171 Y HN 0.157 nan 8.280 nan 0.000 0.552 172 E N 0.781 121.015 120.200 0.057 0.000 2.110 172 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 172 E C 1.877 178.403 176.600 -0.122 0.000 0.988 172 E CA 1.002 57.404 56.400 0.004 0.000 0.804 172 E CB -0.141 29.611 29.700 0.087 0.000 0.745 172 E HN 0.477 nan 8.360 nan 0.000 0.458 173 L N 0.458 121.572 121.223 -0.181 0.000 2.044 173 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 173 L C 2.771 179.320 176.870 -0.535 0.000 1.075 173 L CA 1.200 55.871 54.840 -0.281 0.000 0.747 173 L CB -0.458 41.505 42.059 -0.160 0.000 0.903 173 L HN 0.083 nan 8.230 nan 0.000 0.435 174 K N 0.595 120.574 120.400 -0.700 0.000 2.074 174 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 174 K C 1.924 178.124 176.600 -0.666 0.000 1.048 174 K CA 1.944 57.622 56.287 -1.015 0.000 0.926 174 K CB -0.146 31.953 32.500 -0.669 0.000 0.713 174 K HN 0.313 nan 8.250 nan 0.000 0.444 175 N N -0.182 118.298 118.700 -0.368 0.000 2.039 175 N HA -0.168 4.571 4.740 -0.000 0.000 0.193 175 N C 1.797 177.169 175.510 -0.230 0.000 1.044 175 N CA 1.846 54.757 53.050 -0.232 0.000 0.847 175 N CB 0.056 38.469 38.487 -0.122 0.000 1.030 175 N HN 0.166 nan 8.380 nan 0.000 0.422 176 V N -0.770 119.011 119.914 -0.221 0.000 2.809 176 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 176 V C 2.204 178.196 176.094 -0.171 0.000 1.080 176 V CA 1.914 64.130 62.300 -0.140 0.000 1.102 176 V CB -1.188 30.566 31.823 -0.115 0.000 0.705 176 V HN 0.444 nan 8.190 nan 0.000 0.475 177 T N -2.537 111.813 114.554 -0.340 0.000 3.067 177 T HA 0.049 4.398 4.350 -0.000 0.000 0.261 177 T C 1.039 175.565 174.700 -0.290 0.000 1.110 177 T CA 0.681 62.570 62.100 -0.351 0.000 1.113 177 T CB -0.811 67.663 68.868 -0.657 0.000 0.917 177 T HN 0.757 nan 8.240 nan 0.000 0.499 178 N N 1.935 120.458 118.700 -0.295 0.000 2.765 178 N HA -0.208 4.532 4.740 -0.000 0.000 0.254 178 N C -0.384 174.971 175.510 -0.259 0.000 1.094 178 N CA 0.712 53.636 53.050 -0.209 0.000 0.680 178 N CB -1.993 36.433 38.487 -0.101 0.000 0.902 178 N HN 0.417 nan 8.380 nan 0.000 0.557 179 N N 0.518 118.981 118.700 -0.395 0.000 2.681 179 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 179 N C -0.794 174.545 175.510 -0.285 0.000 1.133 179 N CA 1.683 54.518 53.050 -0.358 0.000 0.732 179 N CB -1.440 36.974 38.487 -0.122 0.000 1.107 179 N HN 0.713 nan 8.380 nan 0.000 0.559 180 F N -1.470 118.277 119.950 -0.339 0.000 2.781 180 F HA -0.217 4.310 4.527 -0.000 0.000 0.350 180 F C 0.579 176.252 175.800 -0.212 0.000 1.048 180 F CA 0.328 57.966 58.000 -0.604 0.000 1.134 180 F CB -1.512 36.974 39.000 -0.858 0.000 1.440 180 F HN 0.048 nan 8.300 nan 0.000 0.799 181 D N 1.917 122.338 120.400 0.034 0.000 2.458 181 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 181 D C 0.994 177.447 176.300 0.254 0.000 1.146 181 D CA 0.435 54.506 54.000 0.118 0.000 0.877 181 D CB 0.744 41.585 40.800 0.068 0.000 1.176 181 D HN 0.531 nan 8.370 nan 0.000 0.461 182 E N 2.886 123.211 120.200 0.208 0.000 2.463 182 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 182 E C 0.227 176.898 176.600 0.118 0.000 1.041 182 E CA -0.031 56.492 56.400 0.205 0.000 0.879 182 E CB 0.632 30.437 29.700 0.176 0.000 0.997 182 E HN 0.352 nan 8.360 nan 0.000 0.478 183 R N 1.450 122.010 120.500 0.100 0.000 2.854 183 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 183 R C -2.213 174.125 176.300 0.064 0.000 0.996 183 R CA -1.768 54.373 56.100 0.068 0.000 0.961 183 R CB 1.029 31.361 30.300 0.055 0.000 1.182 183 R HN -0.038 nan 8.270 nan 0.000 0.479 184 P HA 0.166 nan 4.420 nan 0.000 0.291 184 P C -0.071 177.256 177.300 0.046 0.000 1.287 184 P CA -0.112 63.017 63.100 0.048 0.000 0.767 184 P CB 0.630 32.354 31.700 0.041 0.000 1.290 199 V N -0.177 119.670 119.914 -0.112 0.000 2.612 199 V HA 0.648 4.768 4.120 -0.000 0.000 0.301 199 V C 0.176 176.026 176.094 -0.407 0.000 1.046 199 V CA -0.798 61.329 62.300 -0.288 0.000 0.946 199 V CB 1.654 33.230 31.823 -0.411 0.000 1.003 199 V HN 0.635 nan 8.190 nan 0.000 0.459 200 V N 4.314 123.998 119.914 -0.384 0.000 2.394 200 V HA 0.443 4.562 4.120 -0.000 0.000 0.282 200 V C -0.877 175.007 176.094 -0.349 0.000 1.031 200 V CA -0.538 61.617 62.300 -0.242 0.000 0.881 200 V CB 0.828 32.596 31.823 -0.091 0.000 0.982 200 V HN 0.734 nan 8.190 nan 0.000 0.451 201 Y N 2.637 122.985 120.300 0.081 0.000 2.409 201 Y HA 0.504 5.053 4.550 -0.000 0.000 0.339 201 Y C 0.364 176.258 175.900 -0.011 0.000 1.033 201 Y CA -0.885 57.252 58.100 0.062 0.000 1.094 201 Y CB 1.417 39.962 38.460 0.142 0.000 1.210 201 Y HN 0.464 nan 8.280 nan 0.000 0.456 202 K N 1.223 121.660 120.400 0.062 0.000 2.237 202 K HA 0.656 4.976 4.320 -0.000 0.000 0.270 202 K C -0.169 176.264 176.600 -0.278 0.000 1.015 202 K CA -0.125 56.047 56.287 -0.192 0.000 0.949 202 K CB 0.536 32.849 32.500 -0.312 0.000 0.976 202 K HN 0.985 nan 8.250 nan 0.000 0.472 203 G N 1.709 110.194 108.800 -0.525 0.000 2.623 203 G HA2 0.425 4.385 3.960 -0.000 0.000 0.290 203 G HA3 0.425 4.385 3.960 -0.000 0.000 0.290 203 G C -2.125 172.339 174.900 -0.727 0.000 1.437 203 G CA -0.683 44.120 45.100 -0.496 0.000 0.798 203 G HN 0.507 nan 8.290 nan 0.000 0.488 204 Y N 0.304 120.514 120.300 -0.149 0.000 2.488 204 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 204 Y C -0.020 175.819 175.900 -0.102 0.000 1.013 204 Y CA -0.876 57.153 58.100 -0.119 0.000 1.304 204 Y CB 2.013 40.411 38.460 -0.103 0.000 1.098 204 Y HN 0.323 nan 8.280 nan 0.000 0.498 205 V N 3.439 123.351 119.914 -0.004 0.000 2.427 205 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 205 V C -0.003 176.127 176.094 0.061 0.000 1.034 205 V CA -1.126 61.181 62.300 0.011 0.000 0.893 205 V CB 1.277 33.074 31.823 -0.045 0.000 0.982 205 V HN 0.946 nan 8.190 nan 0.000 0.452 206 N N 3.612 122.355 118.700 0.072 0.000 2.747 206 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 206 N C 0.688 176.235 175.510 0.062 0.000 1.107 206 N CA 0.944 54.033 53.050 0.066 0.000 0.707 206 N CB -1.694 36.837 38.487 0.073 0.000 1.054 206 N HN 0.937 nan 8.380 nan 0.000 0.555 207 N N -2.250 116.491 118.700 0.069 0.000 2.848 207 N HA -0.202 4.538 4.740 -0.000 0.000 0.236 207 N C -0.756 174.856 175.510 0.171 0.000 0.951 207 N CA 2.201 55.303 53.050 0.087 0.000 1.021 207 N CB -1.134 37.356 38.487 0.005 0.000 1.090 207 N HN 0.634 nan 8.380 nan 0.000 0.611 208 T N 1.022 115.648 114.554 0.119 0.000 2.870 208 T HA 0.228 4.578 4.350 -0.000 0.000 0.300 208 T C 0.471 175.213 174.700 0.069 0.000 0.989 208 T CA 0.091 62.253 62.100 0.104 0.000 1.139 208 T CB 0.738 69.649 68.868 0.073 0.000 0.920 208 T HN 0.078 nan 8.240 nan 0.000 0.537 209 T N 3.462 118.042 114.554 0.043 0.000 2.901 209 T HA 0.467 4.816 4.350 -0.000 0.000 0.301 209 T C 0.570 175.217 174.700 -0.089 0.000 1.012 209 T CA -0.768 61.232 62.100 -0.166 0.000 1.135 209 T CB 0.401 69.128 68.868 -0.235 0.000 0.936 209 T HN 0.613 nan 8.240 nan 0.000 0.539 210 V N -1.140 118.653 119.914 -0.203 0.000 3.167 210 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 210 V C -0.823 175.254 176.094 -0.029 0.000 1.207 210 V CA -1.723 60.536 62.300 -0.067 0.000 1.059 210 V CB 1.729 33.461 31.823 -0.151 0.000 1.079 210 V HN 1.086 nan 8.190 nan 0.000 0.446 211 A N 0.872 123.752 122.820 0.099 0.000 2.343 211 A HA 0.831 5.151 4.320 -0.000 0.000 0.308 211 A C -0.928 176.772 177.584 0.193 0.000 1.092 211 A CA -0.609 51.525 52.037 0.162 0.000 0.751 211 A CB 1.610 20.746 19.000 0.226 0.000 1.203 211 A HN 1.339 nan 8.150 nan 0.000 0.452 212 V N 3.122 123.141 119.914 0.175 0.000 2.313 212 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 212 V C 0.183 176.445 176.094 0.280 0.000 1.017 212 V CA -0.499 61.927 62.300 0.210 0.000 0.823 212 V CB 1.069 33.011 31.823 0.198 0.000 1.010 212 V HN 0.884 nan 8.190 nan 0.000 0.443 213 K N 4.416 124.980 120.400 0.273 0.000 2.227 213 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 213 K C -0.074 176.637 176.600 0.186 0.000 1.041 213 K CA -0.329 56.088 56.287 0.217 0.000 0.905 213 K CB 0.964 33.639 32.500 0.293 0.000 1.068 213 K HN 0.608 nan 8.250 nan 0.000 0.470 234 I N 1.413 121.989 120.570 0.009 0.000 2.130 234 I HA -0.118 4.052 4.170 -0.000 0.000 0.232 234 I C 2.180 178.272 176.117 -0.043 0.000 1.064 234 I CA 0.997 62.267 61.300 -0.051 0.000 1.338 234 I CB -0.334 37.591 38.000 -0.125 0.000 1.084 234 I HN -0.105 nan 8.210 nan 0.000 0.404 235 K N 0.916 121.296 120.400 -0.033 0.000 2.155 235 K HA -0.009 4.310 4.320 -0.000 0.000 0.203 235 K C 2.157 178.750 176.600 -0.012 0.000 1.052 235 K CA 0.919 57.196 56.287 -0.016 0.000 0.948 235 K CB -0.195 32.303 32.500 -0.002 0.000 0.728 235 K HN 0.159 nan 8.250 nan 0.000 0.448 236 V N 1.947 121.855 119.914 -0.009 0.000 2.252 236 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 236 V C 2.168 178.144 176.094 -0.198 0.000 1.056 236 V CA 1.908 64.159 62.300 -0.081 0.000 1.022 236 V CB -0.431 31.378 31.823 -0.023 0.000 0.641 236 V HN 0.368 nan 8.190 nan 0.000 0.445 237 M N -0.577 118.927 119.600 -0.161 0.000 2.618 237 M HA 0.148 4.628 4.480 -0.000 0.000 0.240 237 M C 1.962 178.218 176.300 -0.073 0.000 1.123 237 M CA 0.885 56.076 55.300 -0.181 0.000 1.060 237 M CB -0.189 32.350 32.600 -0.102 0.000 1.535 237 M HN 0.383 nan 8.290 nan 0.000 0.507 238 A N 0.398 123.194 122.820 -0.040 0.000 1.975 238 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 238 A C 2.151 179.738 177.584 0.004 0.000 1.170 238 A CA 1.177 53.214 52.037 -0.000 0.000 0.656 238 A CB -0.050 18.956 19.000 0.010 0.000 0.821 238 A HN 0.351 nan 8.150 nan 0.000 0.449 239 K N -1.306 119.088 120.400 -0.010 0.000 2.214 239 K HA 0.108 4.427 4.320 -0.000 0.000 0.201 239 K C -0.182 176.451 176.600 0.055 0.000 1.049 239 K CA 0.402 56.702 56.287 0.020 0.000 0.978 239 K CB 0.184 32.699 32.500 0.025 0.000 0.842 239 K HN 0.364 nan 8.250 nan 0.000 0.474 240 C N 3.522 122.824 119.300 0.003 0.000 2.595 240 C HA 0.185 4.645 4.460 -0.000 0.000 0.374 240 C C -0.668 174.336 174.990 0.023 0.000 1.250 240 C CA -0.358 58.753 59.018 0.155 0.000 1.595 240 C CB -1.205 26.513 27.740 -0.037 0.000 2.257 240 C HN 0.337 nan 8.230 nan 0.000 0.568 241 Q N 3.143 122.947 119.800 0.006 0.000 2.337 241 Q HA 0.457 4.797 4.340 -0.000 0.000 0.264 241 Q C -0.917 174.850 176.000 -0.387 0.000 1.007 241 Q CA -0.320 55.392 55.803 -0.152 0.000 0.727 241 Q CB 2.435 31.142 28.738 -0.052 0.000 1.256 241 Q HN 0.888 nan 8.270 nan 0.000 0.467 242 H N 0.162 118.877 119.070 -0.591 0.000 3.012 242 H HA 0.096 4.652 4.556 -0.000 0.000 0.367 242 H C 0.536 175.664 175.328 -0.334 0.000 1.211 242 H CA -0.375 55.261 56.048 -0.686 0.000 1.139 242 H CB 1.980 30.942 29.762 -1.334 0.000 1.838 242 H HN 0.578 nan 8.280 nan 0.000 0.550 243 E N 1.978 121.669 120.200 -0.849 0.000 2.160 243 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 243 E C -0.234 176.226 176.600 -0.233 0.000 0.991 243 E CA 2.062 58.173 56.400 -0.482 0.000 0.810 243 E CB -0.066 29.330 29.700 -0.507 0.000 0.742 243 E HN 0.689 nan 8.360 nan 0.000 0.466 244 N N -0.312 118.342 118.700 -0.077 0.000 2.380 244 N HA 0.277 5.017 4.740 -0.000 0.000 0.255 244 N C -1.190 174.391 175.510 0.118 0.000 1.158 244 N CA -0.140 52.954 53.050 0.075 0.000 0.878 244 N CB 0.611 39.172 38.487 0.123 0.000 1.138 244 N HN 0.051 nan 8.380 nan 0.000 0.509 245 L N 0.543 121.815 121.223 0.083 0.000 2.381 245 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 245 L C 0.121 177.055 176.870 0.107 0.000 0.997 245 L CA -1.558 53.371 54.840 0.149 0.000 0.818 245 L CB 1.893 44.018 42.059 0.111 0.000 1.310 245 L HN -0.075 nan 8.230 nan 0.000 0.416 246 V N -0.883 119.136 119.914 0.174 0.000 2.655 246 V HA 0.189 4.309 4.120 -0.000 0.000 0.300 246 V C 0.153 176.355 176.094 0.180 0.000 1.044 246 V CA -0.321 62.061 62.300 0.137 0.000 1.095 246 V CB 0.894 32.773 31.823 0.093 0.000 0.952 246 V HN 0.875 nan 8.190 nan 0.000 0.485 247 E N 3.194 123.483 120.200 0.149 0.000 2.194 247 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 247 E C -0.755 175.977 176.600 0.220 0.000 1.035 247 E CA -0.906 55.574 56.400 0.133 0.000 0.836 247 E CB 1.517 31.259 29.700 0.070 0.000 1.070 247 E HN 0.809 nan 8.360 nan 0.000 0.401 248 L N 6.066 127.396 121.223 0.178 0.000 2.369 248 L HA 0.078 4.418 4.340 -0.000 0.000 0.279 248 L C 0.384 177.276 176.870 0.038 0.000 1.108 248 L CA 0.532 55.399 54.840 0.045 0.000 0.852 248 L CB 0.438 42.496 42.059 -0.001 0.000 1.169 248 L HN 0.777 nan 8.230 nan 0.000 0.452 249 L N 4.632 125.870 121.223 0.026 0.000 2.162 249 L HA 0.345 4.684 4.340 -0.000 0.000 0.205 249 L C 1.130 178.117 176.870 0.194 0.000 1.086 249 L CA 0.721 55.634 54.840 0.121 0.000 0.778 249 L CB -0.365 41.784 42.059 0.150 0.000 0.928 249 L HN 0.853 nan 8.230 nan 0.000 0.446 250 G N -1.239 107.685 108.800 0.206 0.000 2.430 250 G HA2 0.404 4.364 3.960 -0.000 0.000 0.300 250 G HA3 0.404 4.364 3.960 -0.000 0.000 0.300 250 G C -1.805 173.254 174.900 0.265 0.000 1.330 250 G CA -0.448 44.800 45.100 0.247 0.000 0.813 250 G HN -0.026 nan 8.290 nan 0.000 0.487 251 F N -1.830 118.253 119.950 0.220 0.000 2.726 251 F HA 0.916 5.442 4.527 -0.000 0.000 0.324 251 F C -0.259 175.669 175.800 0.213 0.000 1.140 251 F CA -1.366 56.723 58.000 0.148 0.000 0.964 251 F CB 1.953 40.996 39.000 0.073 0.000 1.399 251 F HN 0.740 nan 8.300 nan 0.000 0.491 252 S N 0.151 116.097 115.700 0.410 0.000 2.689 252 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 252 S C -1.255 173.514 174.600 0.281 0.000 1.176 252 S CA -0.293 58.091 58.200 0.307 0.000 1.014 252 S CB 0.796 64.174 63.200 0.296 0.000 1.071 252 S HN 1.086 nan 8.310 nan 0.000 0.478 253 S N 3.545 119.395 115.700 0.250 0.000 2.272 253 S HA 0.435 4.905 4.470 -0.000 0.000 0.207 253 S C -0.386 174.258 174.600 0.073 0.000 1.336 253 S CA -0.690 57.597 58.200 0.145 0.000 1.259 253 S CB 0.435 63.736 63.200 0.167 0.000 1.130 253 S HN 0.599 nan 8.310 nan 0.000 0.444 254 D N 2.055 122.468 120.400 0.022 0.000 3.208 254 D HA 0.195 4.835 4.640 -0.000 0.000 0.281 254 D C 1.423 177.615 176.300 -0.179 0.000 1.328 254 D CA 0.416 54.410 54.000 -0.011 0.000 1.102 254 D CB -0.624 40.227 40.800 0.085 0.000 1.267 254 D HN 0.534 nan 8.370 nan 0.000 0.405 255 G N 0.916 109.417 108.800 -0.498 0.000 3.709 255 G HA2 0.113 4.072 3.960 -0.000 0.000 0.272 255 G HA3 0.113 4.072 3.960 -0.000 0.000 0.272 255 G C 0.453 174.809 174.900 -0.908 0.000 1.259 255 G CA 0.267 44.795 45.100 -0.953 0.000 1.512 255 G HN 0.168 nan 8.290 nan 0.000 0.625 256 D N -0.465 119.668 120.400 -0.445 0.000 3.177 256 D HA -0.197 4.443 4.640 -0.000 0.000 0.179 256 D C -0.334 175.808 176.300 -0.264 0.000 1.613 256 D CA 1.717 55.548 54.000 -0.282 0.000 2.105 256 D CB -1.039 39.628 40.800 -0.221 0.000 1.351 256 D HN 0.398 nan 8.370 nan 0.000 0.417 257 D N 1.658 121.813 120.400 -0.408 0.000 2.336 257 D HA 0.230 4.870 4.640 -0.000 0.000 0.249 257 D C 0.078 176.316 176.300 -0.104 0.000 1.213 257 D CA -0.325 53.545 54.000 -0.216 0.000 0.870 257 D CB 0.513 41.230 40.800 -0.138 0.000 1.076 257 D HN 0.100 nan 8.370 nan 0.000 0.483 258 L N 3.885 125.091 121.223 -0.029 0.000 2.369 258 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 258 L C -0.493 176.434 176.870 0.096 0.000 1.108 258 L CA -0.011 54.853 54.840 0.041 0.000 0.852 258 L CB -0.049 42.024 42.059 0.023 0.000 1.169 258 L HN 0.475 nan 8.230 nan 0.000 0.452 259 C N 5.454 124.851 119.300 0.162 0.000 2.493 259 C HA 0.656 5.115 4.460 -0.000 0.000 0.326 259 C C 0.167 175.261 174.990 0.173 0.000 1.200 259 C CA -0.887 58.238 59.018 0.178 0.000 1.739 259 C CB 1.823 29.698 27.740 0.225 0.000 2.300 259 C HN 0.649 nan 8.230 nan 0.000 0.500 260 L N 2.536 123.833 121.223 0.124 0.000 2.365 260 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 260 L C -0.806 175.982 176.870 -0.137 0.000 1.000 260 L CA -0.470 54.368 54.840 -0.003 0.000 0.819 260 L CB 1.610 43.668 42.059 -0.000 0.000 1.284 260 L HN 0.349 nan 8.230 nan 0.000 0.418 261 V N 2.391 122.124 119.914 -0.302 0.000 2.444 261 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 261 V C -0.950 174.927 176.094 -0.361 0.000 1.022 261 V CA -0.710 61.430 62.300 -0.267 0.000 0.850 261 V CB 1.240 32.872 31.823 -0.319 0.000 0.992 261 V HN 0.468 nan 8.190 nan 0.000 0.426 262 Y N 1.754 122.075 120.300 0.036 0.000 2.598 262 Y HA 0.625 5.175 4.550 -0.000 0.000 0.340 262 Y C 0.280 176.205 175.900 0.043 0.000 1.038 262 Y CA -1.359 56.776 58.100 0.058 0.000 1.100 262 Y CB 1.571 40.072 38.460 0.069 0.000 1.281 262 Y HN 0.349 nan 8.280 nan 0.000 0.488 263 V N 1.868 121.918 119.914 0.226 0.000 2.599 263 V HA -0.173 3.946 4.120 -0.000 0.000 0.300 263 V C -0.394 175.789 176.094 0.147 0.000 1.034 263 V CA -0.036 62.352 62.300 0.145 0.000 1.115 263 V CB -0.330 31.551 31.823 0.097 0.000 0.934 263 V HN 0.666 nan 8.190 nan 0.000 0.485 264 Y N 6.100 126.400 120.300 0.001 0.000 2.335 264 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 264 Y C 0.311 176.185 175.900 -0.042 0.000 1.094 264 Y CA -0.605 57.475 58.100 -0.033 0.000 1.253 264 Y CB 0.766 39.181 38.460 -0.076 0.000 1.203 264 Y HN 0.488 nan 8.280 nan 0.000 0.508 265 M N 9.846 129.054 119.600 -0.653 0.000 2.103 265 M HA 0.197 4.677 4.480 -0.000 0.000 0.350 265 M C -1.862 173.908 176.300 -0.883 0.000 1.100 265 M CA -2.260 52.696 55.300 -0.573 0.000 1.042 265 M CB 0.914 33.316 32.600 -0.330 0.000 1.368 265 M HN 0.550 nan 8.290 nan 0.000 0.404 266 P HA -0.122 nan 4.420 nan 0.000 0.219 266 P C 0.524 177.608 177.300 -0.361 0.000 1.146 266 P CA 1.385 64.171 63.100 -0.523 0.000 0.808 266 P CB 0.229 31.815 31.700 -0.191 0.000 0.779 267 N N -0.490 117.966 118.700 -0.406 0.000 2.276 267 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 267 N C 1.303 176.681 175.510 -0.221 0.000 1.127 267 N CA 0.818 53.652 53.050 -0.361 0.000 0.834 267 N CB 0.336 38.383 38.487 -0.733 0.000 1.014 267 N HN 0.133 nan 8.380 nan 0.000 0.491 268 G N 1.220 109.878 108.800 -0.236 0.000 2.582 268 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.288 268 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.288 268 G C -0.012 174.815 174.900 -0.121 0.000 1.247 268 G CA 0.333 45.339 45.100 -0.157 0.000 0.972 268 G HN 0.498 nan 8.290 nan 0.000 0.557 269 S N -0.845 114.811 115.700 -0.073 0.000 2.690 269 S HA 0.626 5.096 4.470 -0.000 0.000 0.291 269 S C 1.244 175.833 174.600 -0.017 0.000 1.138 269 S CA 0.222 58.388 58.200 -0.058 0.000 1.013 269 S CB 1.916 65.078 63.200 -0.063 0.000 1.053 269 S HN 1.752 nan 8.310 nan 0.000 0.539 270 L N 1.308 122.524 121.223 -0.013 0.000 2.042 270 L HA 0.006 4.345 4.340 -0.000 0.000 0.210 270 L C 2.142 179.025 176.870 0.022 0.000 1.076 270 L CA 1.797 56.645 54.840 0.014 0.000 0.749 270 L CB -1.252 40.809 42.059 0.004 0.000 0.893 270 L HN 0.880 nan 8.230 nan 0.000 0.432 271 L N -0.433 120.797 121.223 0.012 0.000 1.989 271 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 271 L C 2.081 178.969 176.870 0.030 0.000 1.071 271 L CA 2.201 57.058 54.840 0.029 0.000 0.749 271 L CB -0.934 41.140 42.059 0.024 0.000 0.890 271 L HN 0.320 nan 8.230 nan 0.000 0.431 272 D N -0.842 119.570 120.400 0.019 0.000 2.144 272 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 272 D C 2.297 178.621 176.300 0.040 0.000 0.978 272 D CA 0.833 54.848 54.000 0.024 0.000 0.833 272 D CB -0.169 40.638 40.800 0.011 0.000 0.961 272 D HN 0.294 nan 8.370 nan 0.000 0.470 273 R N 0.371 120.902 120.500 0.051 0.000 2.075 273 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 273 R C 2.575 178.912 176.300 0.063 0.000 1.126 273 R CA 0.257 56.404 56.100 0.079 0.000 0.963 273 R CB -0.902 29.477 30.300 0.132 0.000 0.858 273 R HN 0.303 nan 8.270 nan 0.000 0.435 274 L N 1.158 122.412 121.223 0.052 0.000 2.083 274 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 274 L C 2.288 179.185 176.870 0.045 0.000 1.083 274 L CA 1.686 56.555 54.840 0.048 0.000 0.752 274 L CB -0.465 41.621 42.059 0.046 0.000 0.899 274 L HN 0.242 nan 8.230 nan 0.000 0.433 275 S N -2.279 113.447 115.700 0.043 0.000 2.603 275 S HA -0.074 4.396 4.470 -0.000 0.000 0.220 275 S C 1.126 175.749 174.600 0.039 0.000 0.967 275 S CA 0.152 58.376 58.200 0.040 0.000 0.920 275 S CB -0.571 62.652 63.200 0.039 0.000 0.773 275 S HN 0.480 nan 8.310 nan 0.000 0.529 276 C N 0.778 120.104 119.300 0.044 0.000 4.454 276 C HA -0.128 4.331 4.460 -0.000 0.000 0.298 276 C C 0.361 175.376 174.990 0.042 0.000 1.384 276 C CA -0.180 58.865 59.018 0.045 0.000 2.002 276 C CB -3.075 24.688 27.740 0.039 0.000 1.249 276 C HN 0.812 nan 8.230 nan 0.000 0.783 277 L N 1.777 123.024 121.223 0.041 0.000 2.540 277 L HA 0.296 4.635 4.340 -0.000 0.000 0.276 277 L C 1.038 177.931 176.870 0.038 0.000 1.212 277 L CA 1.740 56.602 54.840 0.036 0.000 0.893 277 L CB 0.115 42.193 42.059 0.032 0.000 1.138 277 L HN 0.477 nan 8.230 nan 0.000 0.491 278 D N 3.339 123.760 120.400 0.035 0.000 3.006 278 D HA -0.188 4.451 4.640 -0.000 0.000 0.205 278 D C 0.909 177.231 176.300 0.038 0.000 1.075 278 D CA 1.392 55.413 54.000 0.036 0.000 1.000 278 D CB -1.423 39.400 40.800 0.038 0.000 1.097 278 D HN 1.279 nan 8.370 nan 0.000 0.426 279 G N -0.534 108.288 108.800 0.038 0.000 2.131 279 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.223 279 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.223 279 G C 0.380 175.306 174.900 0.044 0.000 0.990 279 G CA 0.898 46.021 45.100 0.037 0.000 0.671 279 G HN 0.991 nan 8.290 nan 0.000 0.521 280 T N 0.356 114.942 114.554 0.053 0.000 2.930 280 T HA 0.537 4.887 4.350 -0.000 0.000 0.306 280 T C -1.573 173.163 174.700 0.060 0.000 1.045 280 T CA -0.677 61.465 62.100 0.069 0.000 1.134 280 T CB 1.740 70.664 68.868 0.093 0.000 0.961 280 T HN 0.250 nan 8.240 nan 0.000 0.545 281 P HA 0.303 nan 4.420 nan 0.000 0.275 281 P C -2.549 174.768 177.300 0.028 0.000 1.228 281 P CA -1.529 61.593 63.100 0.037 0.000 0.786 281 P CB -0.700 31.018 31.700 0.030 0.000 0.927 282 P HA 0.053 nan 4.420 nan 0.000 0.266 282 P C -0.165 177.130 177.300 -0.008 0.000 1.193 282 P CA 0.363 63.474 63.100 0.018 0.000 0.770 282 P CB 0.257 31.970 31.700 0.022 0.000 0.836 283 L N 1.644 122.860 121.223 -0.012 0.000 2.367 283 L HA 0.166 4.506 4.340 -0.000 0.000 0.275 283 L C 1.161 178.027 176.870 -0.007 0.000 1.129 283 L CA -0.322 54.481 54.840 -0.062 0.000 0.839 283 L CB 0.356 42.378 42.059 -0.061 0.000 1.133 283 L HN 0.465 nan 8.230 nan 0.000 0.453 284 S N 2.302 117.989 115.700 -0.021 0.000 2.584 284 S HA -0.029 4.441 4.470 -0.000 0.000 0.270 284 S C 0.973 175.655 174.600 0.136 0.000 1.346 284 S CA -0.607 57.635 58.200 0.070 0.000 1.018 284 S CB 0.662 63.902 63.200 0.067 0.000 0.899 284 S HN 0.855 nan 8.310 nan 0.000 0.542 285 W N 1.881 123.182 121.300 0.002 0.000 2.318 285 W HA -0.295 4.364 4.660 -0.001 0.000 0.313 285 W C 2.114 178.642 176.519 0.016 0.000 1.221 285 W CA 2.145 59.495 57.345 0.007 0.000 1.266 285 W CB -0.714 28.758 29.460 0.020 0.000 1.150 285 W HN 1.109 nan 8.180 nan 0.000 0.496 286 H N 0.275 119.349 119.070 0.006 0.000 2.289 286 H HA -0.283 4.274 4.556 0.001 0.000 0.294 286 H C 2.369 177.581 175.328 -0.193 0.000 1.095 286 H CA 3.560 59.537 56.048 -0.119 0.000 1.256 286 H CB -0.797 28.946 29.762 -0.032 0.000 1.359 286 H HN 0.098 nan 8.280 nan 0.000 0.487 287 M N -0.240 119.229 119.600 -0.218 0.000 2.108 287 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 287 M C 2.546 178.673 176.300 -0.289 0.000 1.066 287 M CA 1.893 57.026 55.300 -0.279 0.000 1.107 287 M CB -0.152 32.291 32.600 -0.262 0.000 1.356 287 M HN 0.244 nan 8.290 nan 0.000 0.406 288 R N -0.482 119.850 120.500 -0.279 0.000 2.081 288 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 288 R C 2.345 178.365 176.300 -0.466 0.000 1.131 288 R CA 1.621 57.538 56.100 -0.305 0.000 0.960 288 R CB -0.877 29.286 30.300 -0.228 0.000 0.856 288 R HN 0.450 nan 8.270 nan 0.000 0.436 289 C N 0.786 119.657 119.300 -0.714 0.000 2.413 289 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 289 C C 2.417 177.192 174.990 -0.358 0.000 1.248 289 C CA 0.715 59.360 59.018 -0.622 0.000 1.742 289 C CB -0.576 26.755 27.740 -0.682 0.000 2.017 289 C HN 0.371 nan 8.230 nan 0.000 0.481 290 K N 0.781 120.969 120.400 -0.354 0.000 2.057 290 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 290 K C 1.612 178.131 176.600 -0.136 0.000 1.049 290 K CA 1.231 57.378 56.287 -0.233 0.000 0.931 290 K CB -0.351 31.996 32.500 -0.256 0.000 0.714 290 K HN 0.470 nan 8.250 nan 0.000 0.440 291 I N 0.095 120.585 120.570 -0.133 0.000 2.252 291 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 291 I C 2.172 178.282 176.117 -0.013 0.000 1.102 291 I CA 1.169 62.437 61.300 -0.054 0.000 1.385 291 I CB -0.269 37.706 38.000 -0.041 0.000 1.064 291 I HN 0.137 nan 8.210 nan 0.000 0.414 292 A N 0.125 122.916 122.820 -0.049 0.000 1.883 292 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 292 A C 2.246 179.917 177.584 0.146 0.000 1.186 292 A CA 1.717 53.784 52.037 0.049 0.000 0.624 292 A CB -0.671 18.278 19.000 -0.085 0.000 0.822 292 A HN 0.469 nan 8.150 nan 0.000 0.444 293 Q N -0.904 118.908 119.800 0.020 0.000 2.050 293 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 293 Q C 2.237 178.245 176.000 0.013 0.000 0.980 293 Q CA 1.316 57.128 55.803 0.016 0.000 0.840 293 Q CB -0.480 28.238 28.738 -0.033 0.000 0.898 293 Q HN 0.682 nan 8.270 nan 0.000 0.424 294 G N 0.519 109.322 108.800 0.004 0.000 2.422 294 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.218 294 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.218 294 G C 1.466 176.370 174.900 0.007 0.000 1.146 294 G CA 0.800 45.905 45.100 0.008 0.000 0.769 294 G HN 0.411 nan 8.290 nan 0.000 0.547 295 A N 1.133 123.970 122.820 0.028 0.000 1.930 295 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 295 A C 2.799 180.235 177.584 -0.245 0.000 1.175 295 A CA 1.997 54.028 52.037 -0.010 0.000 0.627 295 A CB -0.705 18.410 19.000 0.190 0.000 0.815 295 A HN 0.706 nan 8.150 nan 0.000 0.443 296 A N 0.546 123.196 122.820 -0.284 0.000 1.902 296 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 296 A C 1.854 179.276 177.584 -0.271 0.000 1.181 296 A CA 1.816 53.563 52.037 -0.482 0.000 0.623 296 A CB -0.629 18.243 19.000 -0.213 0.000 0.818 296 A HN 0.536 nan 8.150 nan 0.000 0.443 297 N N 0.151 118.781 118.700 -0.117 0.000 2.309 297 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 297 N C 1.730 177.197 175.510 -0.071 0.000 1.018 297 N CA 1.328 54.356 53.050 -0.036 0.000 0.876 297 N CB -0.632 37.905 38.487 0.084 0.000 0.972 297 N HN 0.499 nan 8.380 nan 0.000 0.434 298 G N 0.833 109.594 108.800 -0.065 0.000 2.408 298 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.215 298 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.215 298 G C 1.605 176.441 174.900 -0.107 0.000 1.156 298 G CA 0.086 45.156 45.100 -0.050 0.000 0.793 298 G HN 0.241 nan 8.290 nan 0.000 0.535 299 I N 0.946 121.371 120.570 -0.243 0.000 2.315 299 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 299 I C 2.561 178.419 176.117 -0.432 0.000 1.117 299 I CA 1.161 62.227 61.300 -0.389 0.000 1.404 299 I CB -0.213 37.440 38.000 -0.579 0.000 1.071 299 I HN 0.173 nan 8.210 nan 0.000 0.419 300 N N 1.393 119.914 118.700 -0.299 0.000 2.084 300 N HA -0.272 4.468 4.740 -0.000 0.000 0.190 300 N C 1.890 177.309 175.510 -0.151 0.000 1.030 300 N CA 1.486 54.414 53.050 -0.203 0.000 0.849 300 N CB -0.357 38.050 38.487 -0.134 0.000 1.012 300 N HN 0.244 nan 8.380 nan 0.000 0.423 301 F N 0.865 120.615 119.950 -0.333 0.000 2.091 301 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 301 F C 1.854 177.554 175.800 -0.166 0.000 1.103 301 F CA 1.412 59.209 58.000 -0.338 0.000 1.228 301 F CB -0.300 38.300 39.000 -0.666 0.000 0.984 301 F HN 0.095 nan 8.300 nan 0.000 0.477 302 L N -0.971 120.235 121.223 -0.028 0.000 2.093 302 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 302 L C 2.473 179.403 176.870 0.100 0.000 1.085 302 L CA 1.552 56.421 54.840 0.049 0.000 0.755 302 L CB -0.899 41.295 42.059 0.225 0.000 0.904 302 L HN 0.262 nan 8.230 nan 0.000 0.435 303 H N -0.718 118.289 119.070 -0.105 0.000 2.343 303 H HA -0.104 4.452 4.556 -0.000 0.000 0.303 303 H C 2.061 177.218 175.328 -0.285 0.000 1.068 303 H CA 0.702 56.671 56.048 -0.130 0.000 1.359 303 H CB 0.254 29.962 29.762 -0.091 0.000 1.402 303 H HN 0.323 nan 8.280 nan 0.000 0.515 304 E N 0.716 120.810 120.200 -0.176 0.000 2.169 304 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 304 E C 0.862 177.131 176.600 -0.552 0.000 1.016 304 E CA 1.039 57.244 56.400 -0.325 0.000 0.817 304 E CB 0.040 29.571 29.700 -0.282 0.000 0.736 304 E HN 0.421 nan 8.360 nan 0.000 0.462 305 N N -0.005 118.418 118.700 -0.461 0.000 2.279 305 N HA 0.024 4.764 4.740 -0.000 0.000 0.226 305 N C -0.955 174.534 175.510 -0.035 0.000 1.126 305 N CA 0.192 53.066 53.050 -0.292 0.000 0.846 305 N CB 0.366 38.673 38.487 -0.300 0.000 1.050 305 N HN 0.238 nan 8.380 nan 0.000 0.502 306 H N -1.328 117.740 119.070 -0.003 0.000 2.791 306 H HA -0.167 4.389 4.556 -0.000 0.000 0.302 306 H C -0.656 174.563 175.328 -0.182 0.000 1.198 306 H CA 0.755 56.752 56.048 -0.085 0.000 1.145 306 H CB -2.402 27.285 29.762 -0.124 0.000 1.385 306 H HN 0.432 nan 8.280 nan 0.000 0.409 307 H N -0.562 118.532 119.070 0.039 0.000 2.569 307 H HA 0.633 5.189 4.556 -0.000 0.000 0.357 307 H C 0.146 175.556 175.328 0.137 0.000 1.153 307 H CA -0.724 55.374 56.048 0.083 0.000 1.193 307 H CB 1.217 31.037 29.762 0.097 0.000 1.602 307 H HN 0.201 nan 8.280 nan 0.000 0.523 308 I N 2.393 123.090 120.570 0.213 0.000 2.418 308 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 308 I C 1.179 177.446 176.117 0.250 0.000 1.008 308 I CA -0.455 60.966 61.300 0.202 0.000 1.104 308 I CB 1.461 39.500 38.000 0.066 0.000 1.264 308 I HN 0.739 nan 8.210 nan 0.000 0.438 309 H N 7.069 126.270 119.070 0.218 0.000 2.270 309 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 309 H C 0.904 176.276 175.328 0.073 0.000 1.077 309 H CA 2.138 58.268 56.048 0.138 0.000 1.294 309 H CB 0.427 30.220 29.762 0.052 0.000 1.371 309 H HN 0.612 nan 8.280 nan 0.000 0.491 310 R N -0.673 119.981 120.500 0.258 0.000 3.728 310 R HA -0.157 4.182 4.340 -0.000 0.000 0.478 310 R C -0.567 175.842 176.300 0.181 0.000 0.932 310 R CA 1.059 57.256 56.100 0.161 0.000 1.317 310 R CB -1.638 28.703 30.300 0.068 0.000 1.987 310 R HN 0.358 nan 8.270 nan 0.000 0.509 311 D N 0.287 120.921 120.400 0.390 0.000 3.216 311 D HA 0.184 4.823 4.640 -0.000 0.000 0.348 311 D C -0.428 175.861 176.300 -0.018 0.000 1.407 311 D CA -0.278 53.833 54.000 0.186 0.000 0.744 311 D CB 0.307 41.177 40.800 0.118 0.000 1.264 311 D HN 0.018 nan 8.370 nan 0.000 0.543 312 I N 2.463 122.961 120.570 -0.120 0.000 2.587 312 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 312 I C 0.655 176.587 176.117 -0.309 0.000 1.134 312 I CA 0.654 61.778 61.300 -0.293 0.000 1.410 312 I CB -0.268 37.660 38.000 -0.120 0.000 1.392 312 I HN 0.235 nan 8.210 nan 0.000 0.545 313 K N 2.206 122.354 120.400 -0.421 0.000 2.660 313 K HA 0.241 4.561 4.320 -0.000 0.000 0.285 313 K C 0.313 176.698 176.600 -0.358 0.000 0.997 313 K CA -0.549 55.313 56.287 -0.708 0.000 0.861 313 K CB 0.596 32.271 32.500 -1.375 0.000 1.469 313 K HN 0.272 nan 8.250 nan 0.000 0.395 314 S N 0.004 115.571 115.700 -0.222 0.000 2.419 314 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 314 S C 1.947 176.490 174.600 -0.096 0.000 1.016 314 S CA 1.001 59.154 58.200 -0.079 0.000 0.974 314 S CB -0.520 62.694 63.200 0.023 0.000 0.786 314 S HN 0.669 nan 8.310 nan 0.000 0.492 315 A N 2.484 125.225 122.820 -0.132 0.000 2.015 315 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 315 A C 1.814 179.315 177.584 -0.138 0.000 1.163 315 A CA 1.323 53.294 52.037 -0.111 0.000 0.646 315 A CB -0.525 18.415 19.000 -0.101 0.000 0.806 315 A HN 0.540 nan 8.150 nan 0.000 0.448 316 N N -0.498 118.091 118.700 -0.185 0.000 2.268 316 N HA 0.242 4.981 4.740 -0.000 0.000 0.204 316 N C -0.551 174.842 175.510 -0.195 0.000 1.124 316 N CA 0.230 53.160 53.050 -0.201 0.000 0.838 316 N CB 0.265 38.609 38.487 -0.239 0.000 0.994 316 N HN 0.435 nan 8.380 nan 0.000 0.489 317 I N 1.583 122.067 120.570 -0.143 0.000 2.354 317 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 317 I C -0.200 175.868 176.117 -0.080 0.000 1.007 317 I CA -0.409 60.833 61.300 -0.098 0.000 1.167 317 I CB 1.246 39.213 38.000 -0.054 0.000 1.320 317 I HN -0.268 nan 8.210 nan 0.000 0.458 318 L N 6.644 127.815 121.223 -0.085 0.000 2.358 318 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 318 L C -0.609 176.208 176.870 -0.088 0.000 1.032 318 L CA -0.996 53.783 54.840 -0.101 0.000 0.805 318 L CB 1.616 43.598 42.059 -0.128 0.000 1.253 318 L HN 0.420 nan 8.230 nan 0.000 0.452 319 L N 1.030 122.175 121.223 -0.131 0.000 2.406 319 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 319 L C -0.618 176.101 176.870 -0.252 0.000 0.980 319 L CA -0.819 53.934 54.840 -0.144 0.000 0.831 319 L CB 1.886 43.881 42.059 -0.108 0.000 1.253 319 L HN 0.615 nan 8.230 nan 0.000 0.406 320 D N 1.499 121.773 120.400 -0.210 0.000 2.453 320 D HA -0.009 4.631 4.640 -0.000 0.000 0.282 320 D C 0.956 177.077 176.300 -0.298 0.000 1.222 320 D CA -0.312 53.556 54.000 -0.221 0.000 1.079 320 D CB 0.412 41.137 40.800 -0.125 0.000 1.128 320 D HN 0.681 nan 8.370 nan 0.000 0.568 321 E N -1.224 118.858 120.200 -0.196 0.000 2.333 321 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 321 E C 1.015 177.554 176.600 -0.102 0.000 1.007 321 E CA 1.053 57.356 56.400 -0.161 0.000 0.845 321 E CB -0.254 29.404 29.700 -0.068 0.000 0.766 321 E HN 0.396 nan 8.360 nan 0.000 0.507 322 A N 0.117 122.904 122.820 -0.054 0.000 2.508 322 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 322 A C 0.046 177.764 177.584 0.224 0.000 1.226 322 A CA -0.524 51.563 52.037 0.084 0.000 0.947 322 A CB -0.320 18.711 19.000 0.052 0.000 1.079 322 A HN 0.274 nan 8.150 nan 0.000 0.531 323 F N -0.110 119.820 119.950 -0.034 0.000 3.080 323 F HA -0.190 4.337 4.527 0.000 0.000 0.292 323 F C 0.503 176.272 175.800 -0.052 0.000 0.891 323 F CA 0.902 58.876 58.000 -0.043 0.000 1.086 323 F CB -2.365 36.613 39.000 -0.036 0.000 1.095 323 F HN 0.137 nan 8.300 nan 0.000 0.633 324 T N 0.808 115.397 114.554 0.058 0.000 2.884 324 T HA 0.588 4.938 4.350 -0.000 0.000 0.298 324 T C 0.606 175.306 174.700 0.001 0.000 0.998 324 T CA 0.139 62.249 62.100 0.017 0.000 1.124 324 T CB 1.222 70.081 68.868 -0.016 0.000 0.931 324 T HN 0.507 nan 8.240 nan 0.000 0.531 325 A N 3.636 126.459 122.820 0.005 0.000 2.450 325 A HA 0.497 4.817 4.320 -0.000 0.000 0.255 325 A C 0.220 177.800 177.584 -0.006 0.000 1.096 325 A CA -0.153 51.885 52.037 0.001 0.000 0.778 325 A CB 0.046 19.054 19.000 0.013 0.000 1.031 325 A HN 0.667 nan 8.150 nan 0.000 0.494 326 K N 2.707 123.097 120.400 -0.016 0.000 2.579 326 K HA 0.413 4.733 4.320 -0.000 0.000 0.250 326 K C -0.674 175.924 176.600 -0.003 0.000 0.952 326 K CA -0.328 55.958 56.287 -0.002 0.000 0.857 326 K CB 1.110 33.598 32.500 -0.020 0.000 1.123 326 K HN 0.613 nan 8.250 nan 0.000 0.433 327 I N 2.888 123.479 120.570 0.036 0.000 2.588 327 I HA 0.126 4.296 4.170 -0.000 0.000 0.283 327 I C 0.737 176.860 176.117 0.010 0.000 1.119 327 I CA 0.281 61.570 61.300 -0.018 0.000 1.419 327 I CB 0.530 38.534 38.000 0.007 0.000 1.394 327 I HN 0.715 nan 8.210 nan 0.000 0.562 328 S N 3.580 119.153 115.700 -0.211 0.000 2.740 328 S HA 0.513 4.983 4.470 -0.000 0.000 0.300 328 S C -0.579 173.726 174.600 -0.492 0.000 1.147 328 S CA -0.753 57.292 58.200 -0.259 0.000 0.871 328 S CB 2.229 65.311 63.200 -0.197 0.000 1.173 328 S HN 0.650 nan 8.310 nan 0.000 0.510 329 D N -0.307 119.879 120.400 -0.358 0.000 3.437 329 D HA -0.151 4.488 4.640 -0.000 0.000 0.243 329 D C -0.903 175.135 176.300 -0.436 0.000 1.104 329 D CA 0.379 54.230 54.000 -0.248 0.000 1.009 329 D CB -1.577 39.129 40.800 -0.158 0.000 0.937 329 D HN 0.536 nan 8.370 nan 0.000 0.417 330 F N -0.180 119.732 119.950 -0.063 0.000 2.798 330 F HA 0.374 4.901 4.527 -0.000 0.000 0.291 330 F C 2.176 177.922 175.800 -0.089 0.000 1.174 330 F CA 0.014 57.919 58.000 -0.159 0.000 1.392 330 F CB 0.497 39.468 39.000 -0.049 0.000 0.966 330 F HN 0.308 nan 8.300 nan 0.000 0.509 331 G N 0.093 108.910 108.800 0.028 0.000 2.448 331 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.218 331 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.218 331 G C 1.383 176.286 174.900 0.005 0.000 1.135 331 G CA 0.439 45.562 45.100 0.038 0.000 0.784 331 G HN 0.423 nan 8.290 nan 0.000 0.543 332 L N 0.434 121.628 121.223 -0.048 0.000 2.616 332 L HA 0.388 4.728 4.340 -0.000 0.000 0.229 332 L C 1.647 178.500 176.870 -0.027 0.000 1.110 332 L CA -0.383 54.436 54.840 -0.035 0.000 0.884 332 L CB 0.101 42.136 42.059 -0.040 0.000 1.115 332 L HN 0.154 nan 8.230 nan 0.000 0.481 333 A N 1.200 123.997 122.820 -0.039 0.000 2.531 333 A HA 0.255 4.575 4.320 -0.000 0.000 0.236 333 A C 0.170 177.803 177.584 0.081 0.000 1.062 333 A CA 0.359 52.414 52.037 0.031 0.000 0.760 333 A CB 0.147 19.221 19.000 0.123 0.000 0.995 333 A HN 0.187 nan 8.150 nan 0.000 0.501 334 R N 0.246 120.796 120.500 0.083 0.000 2.711 334 R HA 0.758 5.098 4.340 -0.000 0.000 0.284 334 R C -0.220 176.073 176.300 -0.013 0.000 0.968 334 R CA -0.027 56.096 56.100 0.038 0.000 0.924 334 R CB 2.120 32.426 30.300 0.010 0.000 1.162 334 R HN 0.946 nan 8.270 nan 0.000 0.465 348 I N 3.400 123.971 120.570 0.001 0.000 2.379 348 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 348 I C 0.558 176.680 176.117 0.008 0.000 1.063 348 I CA -0.391 60.911 61.300 0.003 0.000 1.351 348 I CB 0.880 38.881 38.000 0.001 0.000 1.410 348 I HN 0.107 nan 8.210 nan 0.000 0.505 349 V N 2.941 122.862 119.914 0.012 0.000 3.078 349 V HA 1.091 5.211 4.120 -0.000 0.000 0.311 349 V C -0.022 176.087 176.094 0.025 0.000 1.138 349 V CA -0.489 61.821 62.300 0.015 0.000 1.007 349 V CB 1.330 33.159 31.823 0.010 0.000 1.045 349 V HN 1.019 nan 8.190 nan 0.000 0.432 350 G N 0.687 109.505 108.800 0.030 0.000 2.359 350 G HA2 0.383 4.343 3.960 -0.000 0.000 0.303 350 G HA3 0.383 4.343 3.960 -0.000 0.000 0.303 350 G C -0.793 174.141 174.900 0.057 0.000 1.293 350 G CA -0.207 44.920 45.100 0.046 0.000 0.964 350 G HN 1.097 nan 8.290 nan 0.000 0.531 351 T N 0.746 115.353 114.554 0.089 0.000 2.756 351 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 351 T C 1.818 176.626 174.700 0.181 0.000 0.985 351 T CA 0.659 62.840 62.100 0.134 0.000 0.955 351 T CB 1.307 70.272 68.868 0.163 0.000 0.930 351 T HN 1.364 nan 8.240 nan 0.000 0.451 352 T N 1.773 116.395 114.554 0.115 0.000 2.720 352 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 352 T C 2.262 177.011 174.700 0.081 0.000 1.037 352 T CA 1.355 63.502 62.100 0.079 0.000 1.144 352 T CB -0.384 68.507 68.868 0.039 0.000 0.864 352 T HN 0.584 nan 8.240 nan 0.000 0.444 353 A N -0.537 122.323 122.820 0.066 0.000 2.125 353 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 353 A C 1.704 179.197 177.584 -0.152 0.000 1.156 353 A CA 1.033 53.029 52.037 -0.070 0.000 0.671 353 A CB -0.804 18.092 19.000 -0.173 0.000 0.794 353 A HN 0.769 nan 8.150 nan 0.000 0.459 354 Y N -1.672 118.675 120.300 0.078 0.000 2.444 354 Y HA 0.383 4.933 4.550 -0.000 0.000 0.249 354 Y C 0.802 176.822 175.900 0.200 0.000 1.134 354 Y CA -0.323 57.849 58.100 0.120 0.000 1.261 354 Y CB 0.108 38.614 38.460 0.076 0.000 1.143 354 Y HN 0.119 nan 8.280 nan 0.000 0.523 355 M N 0.742 120.495 119.600 0.254 0.000 2.211 355 M HA 0.405 4.884 4.480 -0.000 0.000 0.356 355 M C 0.505 176.749 176.300 -0.094 0.000 1.216 355 M CA -0.549 54.828 55.300 0.128 0.000 1.134 355 M CB 0.861 33.496 32.600 0.059 0.000 1.564 355 M HN 0.156 nan 8.290 nan 0.000 0.463 356 A N 4.667 127.318 122.820 -0.283 0.000 2.507 356 A HA 0.206 4.526 4.320 -0.000 0.000 0.235 356 A C -1.789 175.533 177.584 -0.436 0.000 1.070 356 A CA -1.070 50.484 52.037 -0.804 0.000 0.768 356 A CB -0.509 18.253 19.000 -0.397 0.000 1.011 356 A HN 0.643 nan 8.150 nan 0.000 0.502 357 P HA -0.218 nan 4.420 nan 0.000 0.216 357 P C 1.402 178.626 177.300 -0.125 0.000 1.153 357 P CA 1.715 64.692 63.100 -0.205 0.000 0.858 357 P CB 0.075 31.678 31.700 -0.161 0.000 0.789 358 E N 0.263 120.393 120.200 -0.116 0.000 2.150 358 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 358 E C 1.895 178.462 176.600 -0.054 0.000 0.985 358 E CA 1.650 58.010 56.400 -0.066 0.000 0.814 358 E CB -1.265 28.406 29.700 -0.048 0.000 0.752 358 E HN 0.144 nan 8.360 nan 0.000 0.466 359 A N 1.728 124.510 122.820 -0.064 0.000 1.933 359 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 359 A C 2.450 180.018 177.584 -0.028 0.000 1.175 359 A CA 1.130 53.147 52.037 -0.033 0.000 0.628 359 A CB -0.709 18.281 19.000 -0.017 0.000 0.814 359 A HN 0.256 nan 8.150 nan 0.000 0.444 360 L N -1.234 119.962 121.223 -0.045 0.000 2.376 360 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 360 L C 2.272 179.127 176.870 -0.026 0.000 1.133 360 L CA 0.715 55.536 54.840 -0.031 0.000 0.816 360 L CB -0.201 41.834 42.059 -0.041 0.000 0.933 360 L HN 0.299 nan 8.230 nan 0.000 0.449 361 R N -0.543 119.939 120.500 -0.030 0.000 2.334 361 R HA 0.211 4.551 4.340 -0.000 0.000 0.216 361 R C 1.213 177.503 176.300 -0.017 0.000 0.905 361 R CA 0.589 56.676 56.100 -0.023 0.000 1.064 361 R CB 0.622 30.907 30.300 -0.026 0.000 1.046 361 R HN 0.364 nan 8.270 nan 0.000 0.508 362 G N 0.876 109.667 108.800 -0.016 0.000 2.231 362 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 362 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 362 G C -0.009 174.884 174.900 -0.012 0.000 0.996 362 G CA -0.507 44.586 45.100 -0.011 0.000 0.645 362 G HN 0.328 nan 8.290 nan 0.000 0.498 363 E N -0.171 120.020 120.200 -0.015 0.000 2.408 363 E HA 0.523 4.872 4.350 -0.000 0.000 0.259 363 E C -0.061 176.533 176.600 -0.010 0.000 1.110 363 E CA 0.147 56.538 56.400 -0.015 0.000 0.929 363 E CB 0.618 30.306 29.700 -0.019 0.000 0.971 363 E HN 0.360 nan 8.360 nan 0.000 0.438 364 I N 1.991 122.554 120.570 -0.012 0.000 2.497 364 I HA 0.245 4.414 4.170 -0.000 0.000 0.284 364 I C -0.472 175.634 176.117 -0.018 0.000 1.060 364 I CA -0.246 61.049 61.300 -0.008 0.000 1.071 364 I CB 2.062 40.056 38.000 -0.010 0.000 1.216 364 I HN 0.317 nan 8.210 nan 0.000 0.442 365 T N 5.870 120.414 114.554 -0.017 0.000 3.047 365 T HA 0.356 4.706 4.350 -0.000 0.000 0.340 365 T C -2.349 172.320 174.700 -0.053 0.000 1.421 365 T CA -1.224 60.852 62.100 -0.040 0.000 1.090 365 T CB 2.017 70.866 68.868 -0.031 0.000 1.292 365 T HN 0.235 nan 8.240 nan 0.000 0.480 366 P HA -0.078 nan 4.420 nan 0.000 0.219 366 P C 1.043 178.319 177.300 -0.040 0.000 1.146 366 P CA 1.076 63.986 63.100 -0.316 0.000 0.808 366 P CB 0.102 31.308 31.700 -0.824 0.000 0.779 367 K N -0.185 120.206 120.400 -0.015 0.000 2.218 367 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 367 K C 2.195 178.866 176.600 0.117 0.000 1.046 367 K CA 1.368 57.690 56.287 0.059 0.000 0.933 367 K CB -0.337 32.181 32.500 0.031 0.000 0.728 367 K HN 0.149 nan 8.250 nan 0.000 0.454 368 S N 1.019 116.779 115.700 0.100 0.000 2.425 368 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 368 S C 1.194 175.916 174.600 0.203 0.000 1.024 368 S CA 0.892 59.170 58.200 0.129 0.000 0.951 368 S CB -0.069 63.172 63.200 0.068 0.000 0.796 368 S HN 0.255 nan 8.310 nan 0.000 0.498 369 D N 1.950 122.474 120.400 0.207 0.000 2.123 369 D HA -0.072 4.567 4.640 -0.000 0.000 0.196 369 D C 1.851 178.291 176.300 0.232 0.000 0.992 369 D CA 0.780 54.920 54.000 0.234 0.000 0.833 369 D CB -0.260 40.742 40.800 0.338 0.000 0.954 369 D HN 0.247 nan 8.370 nan 0.000 0.455 370 I N 0.122 120.838 120.570 0.244 0.000 2.127 370 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 370 I C 2.307 178.573 176.117 0.248 0.000 1.075 370 I CA 1.048 62.484 61.300 0.227 0.000 1.334 370 I CB -1.305 36.807 38.000 0.187 0.000 1.040 370 I HN 0.092 nan 8.210 nan 0.000 0.405 371 Y N 2.134 122.513 120.300 0.133 0.000 2.081 371 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 371 Y C 2.954 178.930 175.900 0.126 0.000 1.163 371 Y CA 2.441 60.606 58.100 0.108 0.000 1.135 371 Y CB -0.223 38.289 38.460 0.087 0.000 0.970 371 Y HN 0.090 nan 8.280 nan 0.000 0.498 372 S N -0.050 115.866 115.700 0.360 0.000 2.399 372 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 372 S C 1.777 176.523 174.600 0.242 0.000 1.022 372 S CA 1.353 59.742 58.200 0.316 0.000 0.983 372 S CB -0.800 62.565 63.200 0.275 0.000 0.803 372 S HN 0.599 nan 8.310 nan 0.000 0.480 373 F N 2.254 122.230 119.950 0.043 0.000 2.186 373 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 373 F C 2.363 178.146 175.800 -0.028 0.000 1.090 373 F CA 0.946 58.943 58.000 -0.005 0.000 1.307 373 F CB -0.596 38.389 39.000 -0.024 0.000 1.019 373 F HN 0.284 nan 8.300 nan 0.000 0.489 374 G N -0.044 108.712 108.800 -0.074 0.000 2.469 374 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 374 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 374 G C 1.630 176.379 174.900 -0.251 0.000 1.150 374 G CA 1.310 46.272 45.100 -0.229 0.000 0.763 374 G HN 0.316 nan 8.290 nan 0.000 0.561 375 V N 0.514 120.313 119.914 -0.192 0.000 2.343 375 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 375 V C 3.009 179.060 176.094 -0.073 0.000 1.051 375 V CA 1.399 63.614 62.300 -0.142 0.000 1.036 375 V CB -0.483 31.271 31.823 -0.114 0.000 0.654 375 V HN 0.247 nan 8.190 nan 0.000 0.451 376 V N -0.047 119.849 119.914 -0.030 0.000 2.392 376 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 376 V C 2.294 178.260 176.094 -0.214 0.000 1.059 376 V CA 1.948 64.206 62.300 -0.071 0.000 1.051 376 V CB -0.551 31.203 31.823 -0.116 0.000 0.658 376 V HN 0.464 nan 8.190 nan 0.000 0.455 377 L N -0.977 120.026 121.223 -0.366 0.000 2.141 377 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 377 L C 2.300 179.104 176.870 -0.110 0.000 1.094 377 L CA 1.191 55.852 54.840 -0.298 0.000 0.763 377 L CB -0.412 41.426 42.059 -0.369 0.000 0.908 377 L HN 0.312 nan 8.230 nan 0.000 0.437 378 L N -0.689 120.473 121.223 -0.103 0.000 2.109 378 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 378 L C 2.451 179.302 176.870 -0.031 0.000 1.086 378 L CA 0.989 55.801 54.840 -0.047 0.000 0.760 378 L CB -0.429 41.576 42.059 -0.091 0.000 0.910 378 L HN 0.277 nan 8.230 nan 0.000 0.437 379 E N 0.581 120.759 120.200 -0.037 0.000 2.058 379 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 379 E C 2.265 178.881 176.600 0.027 0.000 0.997 379 E CA 1.342 57.742 56.400 -0.001 0.000 0.801 379 E CB -0.126 29.592 29.700 0.030 0.000 0.746 379 E HN 0.474 nan 8.360 nan 0.000 0.450 380 I N 0.850 121.431 120.570 0.019 0.000 2.226 380 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 380 I C 2.322 178.537 176.117 0.163 0.000 1.100 380 I CA 1.069 62.404 61.300 0.058 0.000 1.374 380 I CB -0.185 37.812 38.000 -0.005 0.000 1.057 380 I HN 0.108 nan 8.210 nan 0.000 0.413 381 I N 0.311 120.985 120.570 0.174 0.000 2.252 381 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 381 I C 2.557 178.741 176.117 0.111 0.000 1.102 381 I CA 1.950 63.377 61.300 0.211 0.000 1.385 381 I CB -0.445 37.653 38.000 0.163 0.000 1.064 381 I HN 0.385 nan 8.210 nan 0.000 0.414 382 T N -3.005 111.597 114.554 0.080 0.000 3.015 382 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 382 T C 1.693 176.433 174.700 0.067 0.000 1.057 382 T CA 0.517 62.661 62.100 0.074 0.000 1.066 382 T CB 0.503 69.405 68.868 0.057 0.000 0.959 382 T HN 0.451 nan 8.240 nan 0.000 0.488 383 G N 1.591 110.428 108.800 0.062 0.000 2.175 383 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 383 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 383 G C -0.065 174.862 174.900 0.044 0.000 0.979 383 G CA 0.548 45.681 45.100 0.054 0.000 0.663 383 G HN 0.662 nan 8.290 nan 0.000 0.533 384 L N 1.816 123.061 121.223 0.036 0.000 2.325 384 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 384 L C -1.380 175.493 176.870 0.007 0.000 1.054 384 L CA -2.381 52.474 54.840 0.025 0.000 0.804 384 L CB 1.140 43.216 42.059 0.027 0.000 1.200 384 L HN -0.088 nan 8.230 nan 0.000 0.436 385 P HA -0.024 nan 4.420 nan 0.000 0.268 385 P C 0.118 177.380 177.300 -0.063 0.000 1.208 385 P CA -0.154 62.946 63.100 -0.001 0.000 0.777 385 P CB 0.948 32.652 31.700 0.006 0.000 0.875 386 A N 2.651 125.397 122.820 -0.124 0.000 1.972 386 A HA -0.010 4.309 4.320 -0.000 0.000 0.219 386 A C 1.044 178.495 177.584 -0.222 0.000 1.169 386 A CA 1.458 53.305 52.037 -0.316 0.000 0.635 386 A CB -0.383 18.108 19.000 -0.847 0.000 0.810 386 A HN 0.464 nan 8.150 nan 0.000 0.446 387 V N 0.058 119.892 119.914 -0.133 0.000 2.841 387 V HA 0.579 4.698 4.120 -0.000 0.000 0.310 387 V C -2.251 173.805 176.094 -0.063 0.000 1.090 387 V CA -0.765 61.481 62.300 -0.090 0.000 0.930 387 V CB 2.151 33.928 31.823 -0.076 0.000 1.014 387 V HN 0.372 nan 8.190 nan 0.000 0.425 388 D N 3.823 124.185 120.400 -0.064 0.000 2.736 388 D HA 0.246 4.885 4.640 -0.000 0.000 0.243 388 D C 0.445 176.678 176.300 -0.112 0.000 1.304 388 D CA -0.240 53.717 54.000 -0.072 0.000 0.934 388 D CB 2.462 43.246 40.800 -0.027 0.000 1.382 388 D HN 0.728 nan 8.370 nan 0.000 0.571 389 E N 2.347 122.413 120.200 -0.223 0.000 2.023 389 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 389 E C 0.771 177.238 176.600 -0.222 0.000 1.003 389 E CA 1.089 57.320 56.400 -0.281 0.000 0.809 389 E CB 0.085 29.517 29.700 -0.447 0.000 0.755 389 E HN 0.536 nan 8.360 nan 0.000 0.449 390 H N -0.100 118.974 119.070 0.007 0.000 2.563 390 H HA 0.085 4.641 4.556 -0.000 0.000 0.272 390 H C 0.829 176.162 175.328 0.008 0.000 1.005 390 H CA 0.412 56.464 56.048 0.007 0.000 1.171 390 H CB -0.346 29.420 29.762 0.007 0.000 1.351 390 H HN 0.060 nan 8.280 nan 0.000 0.602 391 R N 0.920 121.453 120.500 0.054 0.000 2.607 391 R HA 0.234 4.574 4.340 -0.000 0.000 0.261 391 R C -0.345 175.972 176.300 0.030 0.000 1.051 391 R CA -0.450 55.677 56.100 0.045 0.000 1.110 391 R CB 1.386 31.705 30.300 0.031 0.000 1.158 391 R HN 0.073 nan 8.270 nan 0.000 0.543 392 E N 2.889 123.111 120.200 0.036 0.000 2.281 392 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 392 E C -2.420 174.209 176.600 0.049 0.000 0.893 392 E CA -1.837 54.582 56.400 0.032 0.000 0.798 392 E CB 1.766 31.483 29.700 0.029 0.000 1.245 392 E HN 0.528 nan 8.360 nan 0.000 0.410 393 P HA 0.180 nan 4.420 nan 0.000 0.274 393 P C 0.450 177.749 177.300 -0.002 0.000 1.231 393 P CA -0.146 62.962 63.100 0.014 0.000 0.790 393 P CB 1.259 32.962 31.700 0.004 0.000 0.951 394 Q N 0.096 119.887 119.800 -0.015 0.000 2.124 394 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 394 Q C 0.385 176.355 176.000 -0.050 0.000 0.977 394 Q CA 0.999 56.782 55.803 -0.033 0.000 0.850 394 Q CB -0.089 28.626 28.738 -0.039 0.000 0.901 394 Q HN 0.441 nan 8.270 nan 0.000 0.429 395 L N 1.145 122.337 121.223 -0.052 0.000 2.265 395 L HA 0.086 4.426 4.340 -0.000 0.000 0.289 395 L C 0.609 177.422 176.870 -0.095 0.000 1.033 395 L CA -0.516 54.279 54.840 -0.076 0.000 0.814 395 L CB 1.135 43.159 42.059 -0.059 0.000 1.203 395 L HN 0.199 nan 8.230 nan 0.000 0.423 396 L N 5.003 126.147 121.223 -0.133 0.000 2.079 396 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 396 L C 2.212 178.985 176.870 -0.161 0.000 1.081 396 L CA 1.709 56.453 54.840 -0.160 0.000 0.752 396 L CB -0.334 41.619 42.059 -0.176 0.000 0.896 396 L HN 0.643 nan 8.230 nan 0.000 0.433 397 L N -3.120 118.018 121.223 -0.140 0.000 2.349 397 L HA -0.167 4.172 4.340 -0.000 0.000 0.220 397 L C 1.609 178.430 176.870 -0.081 0.000 1.130 397 L CA 1.756 56.525 54.840 -0.118 0.000 0.791 397 L CB -1.629 40.385 42.059 -0.074 0.000 0.918 397 L HN 0.231 nan 8.230 nan 0.000 0.444 398 D N 1.378 121.734 120.400 -0.074 0.000 2.224 398 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 398 D C 2.386 178.648 176.300 -0.064 0.000 0.965 398 D CA 1.545 55.515 54.000 -0.050 0.000 0.852 398 D CB -0.019 40.761 40.800 -0.034 0.000 0.947 398 D HN 0.726 nan 8.370 nan 0.000 0.494 399 I N -0.448 120.041 120.570 -0.135 0.000 2.335 399 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 399 I C 2.158 178.216 176.117 -0.097 0.000 1.129 399 I CA 1.335 62.508 61.300 -0.212 0.000 1.402 399 I CB -0.299 37.310 38.000 -0.650 0.000 1.069 399 I HN -0.168 nan 8.210 nan 0.000 0.424 400 K N 1.088 121.466 120.400 -0.036 0.000 2.107 400 K HA -0.290 4.029 4.320 -0.000 0.000 0.211 400 K C 1.940 178.572 176.600 0.054 0.000 1.049 400 K CA 2.476 58.804 56.287 0.069 0.000 0.927 400 K CB -0.070 32.431 32.500 0.003 0.000 0.714 400 K HN 0.413 nan 8.250 nan 0.000 0.452 401 E N 0.682 120.891 120.200 0.014 0.000 2.047 401 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 401 E C 1.830 178.447 176.600 0.029 0.000 0.987 401 E CA 1.479 57.889 56.400 0.017 0.000 0.799 401 E CB -0.058 29.646 29.700 0.006 0.000 0.752 401 E HN 0.384 nan 8.360 nan 0.000 0.449 402 E N 0.120 120.341 120.200 0.035 0.000 2.086 402 E HA -0.223 4.126 4.350 -0.000 0.000 0.200 402 E C 2.078 178.713 176.600 0.058 0.000 1.012 402 E CA 1.281 57.718 56.400 0.060 0.000 0.812 402 E CB -0.233 29.538 29.700 0.118 0.000 0.743 402 E HN 0.252 nan 8.360 nan 0.000 0.453 403 I N 0.930 121.534 120.570 0.057 0.000 2.163 403 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 403 I C 2.289 178.433 176.117 0.046 0.000 1.081 403 I CA 1.299 62.619 61.300 0.034 0.000 1.353 403 I CB -0.217 37.769 38.000 -0.023 0.000 1.054 403 I HN 0.089 nan 8.210 nan 0.000 0.407 404 E N 0.555 120.796 120.200 0.068 0.000 2.110 404 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 404 E C 1.027 177.647 176.600 0.033 0.000 0.988 404 E CA 1.124 57.558 56.400 0.056 0.000 0.804 404 E CB -0.124 29.605 29.700 0.048 0.000 0.745 404 E HN 0.452 nan 8.360 nan 0.000 0.458 405 D N 0.639 121.055 120.400 0.027 0.000 2.338 405 D HA -0.050 4.590 4.640 -0.000 0.000 0.239 405 D C -0.159 176.150 176.300 0.015 0.000 1.095 405 D CA 0.364 54.375 54.000 0.018 0.000 0.888 405 D CB -0.133 40.676 40.800 0.016 0.000 0.899 405 D HN 0.211 nan 8.370 nan 0.000 0.525 406 E N -0.504 119.706 120.200 0.016 0.000 2.805 406 E HA -0.312 4.038 4.350 -0.000 0.000 0.266 406 E C 0.814 177.414 176.600 0.001 0.000 1.092 406 E CA 0.847 57.251 56.400 0.007 0.000 0.781 406 E CB -1.167 28.536 29.700 0.005 0.000 1.379 406 E HN 0.658 nan 8.360 nan 0.000 0.433 407 E N 0.701 120.905 120.200 0.007 0.000 2.299 407 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 407 E C 0.622 177.218 176.600 -0.006 0.000 0.998 407 E CA 0.527 56.928 56.400 0.001 0.000 0.851 407 E CB 0.282 29.986 29.700 0.008 0.000 0.795 407 E HN 0.134 nan 8.360 nan 0.000 0.492 408 K N -0.176 120.227 120.400 0.005 0.000 2.509 408 K HA 0.403 4.723 4.320 -0.000 0.000 0.266 408 K C -1.093 175.501 176.600 -0.009 0.000 0.987 408 K CA -0.690 55.593 56.287 -0.008 0.000 0.868 408 K CB 2.400 34.924 32.500 0.039 0.000 1.421 408 K HN -0.151 nan 8.250 nan 0.000 0.444 409 T N 0.162 114.692 114.554 -0.041 0.000 2.926 409 T HA 0.278 4.628 4.350 -0.000 0.000 0.289 409 T C 0.709 175.359 174.700 -0.084 0.000 1.054 409 T CA -0.605 61.451 62.100 -0.074 0.000 1.015 409 T CB 1.131 69.949 68.868 -0.083 0.000 1.167 409 T HN 0.514 nan 8.240 nan 0.000 0.526 410 I N 1.837 122.267 120.570 -0.234 0.000 2.454 410 I HA 0.005 4.175 4.170 -0.000 0.000 0.254 410 I C 2.046 178.084 176.117 -0.131 0.000 1.156 410 I CA 1.655 62.781 61.300 -0.290 0.000 1.433 410 I CB -0.223 37.380 38.000 -0.662 0.000 1.082 410 I HN 0.699 nan 8.210 nan 0.000 0.432 411 E N 0.707 120.827 120.200 -0.132 0.000 2.077 411 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 411 E C 1.678 178.208 176.600 -0.117 0.000 0.989 411 E CA 1.488 57.816 56.400 -0.120 0.000 0.800 411 E CB -0.244 29.390 29.700 -0.110 0.000 0.746 411 E HN 0.495 nan 8.360 nan 0.000 0.452 412 D N -1.034 119.283 120.400 -0.139 0.000 2.351 412 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 412 D C 0.656 176.772 176.300 -0.307 0.000 0.968 412 D CA 0.833 54.695 54.000 -0.229 0.000 0.899 412 D CB 0.010 40.628 40.800 -0.305 0.000 0.907 412 D HN 0.345 nan 8.370 nan 0.000 0.514 413 Y N 0.022 120.252 120.300 -0.116 0.000 2.445 413 Y HA 0.281 4.830 4.550 -0.000 0.000 0.247 413 Y C 0.901 176.747 175.900 -0.089 0.000 1.129 413 Y CA -0.659 57.382 58.100 -0.099 0.000 1.251 413 Y CB 0.418 38.811 38.460 -0.111 0.000 1.176 413 Y HN -0.178 nan 8.280 nan 0.000 0.522 414 I N 1.140 121.718 120.570 0.013 0.000 2.775 414 I HA -0.116 4.054 4.170 -0.000 0.000 0.290 414 I C 0.567 176.678 176.117 -0.009 0.000 1.203 414 I CA 0.166 61.444 61.300 -0.036 0.000 1.433 414 I CB 0.246 38.169 38.000 -0.128 0.000 1.354 414 I HN 0.047 nan 8.210 nan 0.000 0.579 415 D N 6.442 126.850 120.400 0.013 0.000 2.502 415 D HA -0.074 4.566 4.640 -0.000 0.000 0.249 415 D C 0.940 177.239 176.300 -0.003 0.000 1.188 415 D CA 0.508 54.522 54.000 0.024 0.000 0.890 415 D CB 0.683 41.515 40.800 0.053 0.000 1.140 415 D HN 0.412 nan 8.370 nan 0.000 0.505 416 K N 2.528 122.924 120.400 -0.007 0.000 2.442 416 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 416 K C 0.885 177.482 176.600 -0.006 0.000 1.042 416 K CA 0.688 56.965 56.287 -0.017 0.000 0.958 416 K CB 0.217 32.705 32.500 -0.021 0.000 0.766 416 K HN 0.348 nan 8.250 nan 0.000 0.474 417 K N 0.660 121.065 120.400 0.009 0.000 2.745 417 K HA 0.165 4.485 4.320 -0.000 0.000 0.223 417 K C -0.065 176.548 176.600 0.023 0.000 1.057 417 K CA 0.166 56.462 56.287 0.015 0.000 1.217 417 K CB 0.075 32.588 32.500 0.022 0.000 0.993 417 K HN 0.067 nan 8.250 nan 0.000 0.478 418 M N 0.472 120.082 119.600 0.017 0.000 2.530 418 M HA 0.136 4.616 4.480 -0.000 0.000 0.307 418 M C 0.104 176.409 176.300 0.008 0.000 1.161 418 M CA -0.579 54.739 55.300 0.029 0.000 0.903 418 M CB 1.920 34.549 32.600 0.047 0.000 1.711 418 M HN 0.091 nan 8.290 nan 0.000 0.451 419 N N -0.976 117.735 118.700 0.019 0.000 2.184 419 N HA 0.016 4.756 4.740 -0.000 0.000 0.206 419 N C -0.125 175.391 175.510 0.010 0.000 1.151 419 N CA -0.170 52.884 53.050 0.006 0.000 0.878 419 N CB 0.407 38.897 38.487 0.006 0.000 1.014 419 N HN 0.581 nan 8.380 nan 0.000 0.512 420 D N -0.481 119.942 120.400 0.039 0.000 2.599 420 D HA 0.245 4.884 4.640 -0.000 0.000 0.249 420 D C -0.377 175.963 176.300 0.067 0.000 1.313 420 D CA -0.578 53.463 54.000 0.068 0.000 0.815 420 D CB -0.202 40.669 40.800 0.118 0.000 1.077 420 D HN 0.239 nan 8.370 nan 0.000 0.492 421 A N 1.371 124.140 122.820 -0.085 0.000 2.363 421 A HA 0.469 4.788 4.320 -0.000 0.000 0.270 421 A C 0.101 177.485 177.584 -0.333 0.000 1.121 421 A CA -0.499 51.279 52.037 -0.432 0.000 0.800 421 A CB 0.543 19.179 19.000 -0.607 0.000 1.052 421 A HN 0.352 nan 8.150 nan 0.000 0.493 422 D N 1.727 121.906 120.400 -0.368 0.000 2.252 422 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 422 D C 0.498 176.657 176.300 -0.234 0.000 1.009 422 D CA -0.351 53.533 54.000 -0.194 0.000 0.870 422 D CB 1.542 42.312 40.800 -0.049 0.000 1.251 422 D HN 0.249 nan 8.370 nan 0.000 0.460 423 S N 1.159 116.767 115.700 -0.154 0.000 2.372 423 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 423 S C 1.827 176.386 174.600 -0.068 0.000 1.044 423 S CA 2.170 60.297 58.200 -0.122 0.000 1.050 423 S CB -0.331 62.823 63.200 -0.076 0.000 0.901 423 S HN 0.686 nan 8.310 nan 0.000 0.447 424 T N 1.911 116.453 114.554 -0.019 0.000 2.708 424 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 424 T C 2.323 177.075 174.700 0.086 0.000 1.037 424 T CA 1.620 63.740 62.100 0.033 0.000 1.146 424 T CB -0.467 68.427 68.868 0.043 0.000 0.865 424 T HN 0.658 nan 8.240 nan 0.000 0.435 425 S N 1.030 116.815 115.700 0.142 0.000 2.436 425 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 425 S C 2.160 176.996 174.600 0.395 0.000 1.014 425 S CA 0.326 58.712 58.200 0.309 0.000 0.950 425 S CB -0.718 62.792 63.200 0.516 0.000 0.784 425 S HN 0.270 nan 8.310 nan 0.000 0.504 426 V N 2.224 122.178 119.914 0.067 0.000 2.261 426 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 426 V C 2.769 178.921 176.094 0.097 0.000 1.047 426 V CA 2.183 64.421 62.300 -0.104 0.000 1.015 426 V CB -0.849 30.676 31.823 -0.497 0.000 0.642 426 V HN 0.487 nan 8.190 nan 0.000 0.446 427 E N -0.065 120.172 120.200 0.062 0.000 2.085 427 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 427 E C 2.276 178.978 176.600 0.169 0.000 0.994 427 E CA 1.419 57.891 56.400 0.119 0.000 0.801 427 E CB -0.351 29.388 29.700 0.065 0.000 0.743 427 E HN 0.598 nan 8.360 nan 0.000 0.453 428 A N 0.748 123.659 122.820 0.151 0.000 1.902 428 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 428 A C 2.117 179.788 177.584 0.145 0.000 1.181 428 A CA 1.521 53.640 52.037 0.137 0.000 0.623 428 A CB -0.462 18.616 19.000 0.129 0.000 0.818 428 A HN 0.301 nan 8.150 nan 0.000 0.443 429 M N -2.074 117.656 119.600 0.216 0.000 2.132 429 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 429 M C 2.112 178.492 176.300 0.134 0.000 1.065 429 M CA 2.018 57.431 55.300 0.188 0.000 1.122 429 M CB -0.278 32.513 32.600 0.319 0.000 1.365 429 M HN 0.532 nan 8.290 nan 0.000 0.411 430 Y N 0.083 120.422 120.300 0.065 0.000 2.224 430 Y HA -0.229 4.321 4.550 -0.000 0.000 0.289 430 Y C 2.641 178.543 175.900 0.004 0.000 1.146 430 Y CA 1.970 60.079 58.100 0.014 0.000 1.182 430 Y CB -0.583 37.879 38.460 0.005 0.000 0.983 430 Y HN 0.371 nan 8.280 nan 0.000 0.524 431 S N -1.066 114.612 115.700 -0.038 0.000 2.383 431 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 431 S C 1.977 176.499 174.600 -0.130 0.000 1.026 431 S CA 1.432 59.568 58.200 -0.105 0.000 0.981 431 S CB -0.732 62.481 63.200 0.021 0.000 0.818 431 S HN 0.291 nan 8.310 nan 0.000 0.472 432 V N 2.264 122.134 119.914 -0.073 0.000 2.270 432 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 432 V C 2.961 178.989 176.094 -0.110 0.000 1.043 432 V CA 1.643 63.913 62.300 -0.049 0.000 1.014 432 V CB -1.572 30.256 31.823 0.009 0.000 0.645 432 V HN 0.603 nan 8.190 nan 0.000 0.447 433 A N -0.188 122.525 122.820 -0.178 0.000 1.903 433 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 433 A C 2.586 179.988 177.584 -0.302 0.000 1.191 433 A CA 2.790 54.680 52.037 -0.245 0.000 0.638 433 A CB -1.049 17.802 19.000 -0.248 0.000 0.823 433 A HN 0.504 nan 8.150 nan 0.000 0.451 434 S N -1.218 114.212 115.700 -0.449 0.000 2.356 434 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 434 S C 2.184 176.671 174.600 -0.188 0.000 1.032 434 S CA 1.748 59.699 58.200 -0.416 0.000 1.005 434 S CB -0.390 62.450 63.200 -0.600 0.000 0.867 434 S HN 0.660 nan 8.310 nan 0.000 0.449 435 Q N -0.312 119.414 119.800 -0.123 0.000 2.061 435 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 435 Q C 2.531 178.544 176.000 0.021 0.000 0.984 435 Q CA 2.014 57.810 55.803 -0.012 0.000 0.846 435 Q CB -0.422 28.315 28.738 -0.002 0.000 0.902 435 Q HN 0.654 nan 8.270 nan 0.000 0.421 436 C N -0.038 119.248 119.300 -0.024 0.000 2.422 436 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 436 C C 1.973 176.940 174.990 -0.038 0.000 1.305 436 C CA 0.544 59.565 59.018 0.004 0.000 1.757 436 C CB -0.698 27.039 27.740 -0.005 0.000 1.962 436 C HN 0.439 nan 8.230 nan 0.000 0.499 437 L N -0.311 120.818 121.223 -0.156 0.000 2.685 437 L HA 0.139 4.479 4.340 -0.000 0.000 0.233 437 L C 0.982 177.878 176.870 0.044 0.000 1.173 437 L CA -0.128 54.535 54.840 -0.296 0.000 0.961 437 L CB -0.741 41.069 42.059 -0.415 0.000 1.217 437 L HN 0.472 nan 8.230 nan 0.000 0.478 438 H N 1.835 120.932 119.070 0.045 0.000 3.070 438 H HA -0.052 4.503 4.556 -0.000 0.000 0.313 438 H C 0.888 176.317 175.328 0.168 0.000 0.997 438 H CA 0.544 56.640 56.048 0.081 0.000 1.438 438 H CB 1.041 30.834 29.762 0.053 0.000 1.455 438 H HN 0.208 nan 8.280 nan 0.000 0.575 439 E N 3.897 124.193 120.200 0.160 0.000 2.338 439 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 439 E C -0.018 176.705 176.600 0.205 0.000 1.007 439 E CA 0.915 57.427 56.400 0.186 0.000 0.849 439 E CB 0.280 30.016 29.700 0.060 0.000 0.774 439 E HN 0.511 nan 8.360 nan 0.000 0.506 440 K N 1.333 121.967 120.400 0.390 0.000 2.263 440 K HA 0.115 4.435 4.320 -0.000 0.000 0.272 440 K C 1.084 177.754 176.600 0.116 0.000 1.033 440 K CA -0.243 56.167 56.287 0.205 0.000 0.884 440 K CB 1.321 33.925 32.500 0.174 0.000 1.107 440 K HN -0.081 nan 8.250 nan 0.000 0.460 441 K N 1.730 122.169 120.400 0.066 0.000 2.071 441 K HA -0.291 4.029 4.320 -0.000 0.000 0.217 441 K C 1.018 177.622 176.600 0.007 0.000 1.054 441 K CA 1.824 58.138 56.287 0.044 0.000 0.937 441 K CB -0.197 32.315 32.500 0.019 0.000 0.719 441 K HN 0.343 nan 8.250 nan 0.000 0.454 442 N N 0.243 118.928 118.700 -0.025 0.000 2.459 442 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 442 N C 0.955 176.405 175.510 -0.100 0.000 1.046 442 N CA 0.794 53.815 53.050 -0.048 0.000 0.904 442 N CB 0.123 38.586 38.487 -0.040 0.000 0.964 442 N HN 0.261 nan 8.380 nan 0.000 0.444 443 K N 0.768 121.048 120.400 -0.200 0.000 2.404 443 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 443 K C 0.428 176.861 176.600 -0.278 0.000 1.023 443 K CA 0.010 56.057 56.287 -0.401 0.000 1.094 443 K CB 0.461 32.337 32.500 -1.040 0.000 0.841 443 K HN 0.198 nan 8.250 nan 0.000 0.523 444 R N 1.784 122.233 120.500 -0.084 0.000 2.582 444 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 444 R C -2.097 174.211 176.300 0.013 0.000 1.078 444 R CA -1.423 54.693 56.100 0.026 0.000 1.127 444 R CB 0.000 30.359 30.300 0.097 0.000 1.038 444 R HN -0.021 nan 8.270 nan 0.000 0.500 445 P HA 0.029 nan 4.420 nan 0.000 0.276 445 P C -1.137 176.189 177.300 0.045 0.000 1.252 445 P CA -0.426 62.691 63.100 0.029 0.000 0.802 445 P CB 0.528 32.248 31.700 0.033 0.000 1.035 446 D N 0.216 120.638 120.400 0.037 0.000 2.348 446 D HA 0.021 4.660 4.640 -0.000 0.000 0.249 446 D C 1.074 177.400 176.300 0.044 0.000 1.110 446 D CA -0.622 53.407 54.000 0.049 0.000 0.967 446 D CB 0.609 41.431 40.800 0.036 0.000 1.139 446 D HN 0.109 nan 8.370 nan 0.000 0.466 447 I N 0.271 120.871 120.570 0.051 0.000 2.335 447 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 447 I C 2.119 178.216 176.117 -0.033 0.000 1.129 447 I CA 1.562 62.848 61.300 -0.024 0.000 1.402 447 I CB -0.545 37.393 38.000 -0.104 0.000 1.069 447 I HN 0.505 nan 8.210 nan 0.000 0.424 448 K N 0.750 121.145 120.400 -0.008 0.000 2.057 448 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 448 K C 2.190 178.792 176.600 0.002 0.000 1.049 448 K CA 1.694 57.977 56.287 -0.008 0.000 0.931 448 K CB -0.275 32.224 32.500 -0.002 0.000 0.714 448 K HN 0.086 nan 8.250 nan 0.000 0.440 449 K N -0.155 120.252 120.400 0.011 0.000 2.097 449 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 449 K C 1.767 178.383 176.600 0.025 0.000 1.050 449 K CA 1.199 57.497 56.287 0.018 0.000 0.938 449 K CB -0.270 32.242 32.500 0.020 0.000 0.718 449 K HN 0.034 nan 8.250 nan 0.000 0.442 450 V N 1.052 120.984 119.914 0.030 0.000 2.255 450 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 450 V C 2.328 178.450 176.094 0.047 0.000 1.051 450 V CA 2.014 64.346 62.300 0.054 0.000 1.018 450 V CB -0.530 31.336 31.823 0.072 0.000 0.641 450 V HN 0.437 nan 8.190 nan 0.000 0.445 451 Q N -0.624 119.180 119.800 0.006 0.000 2.096 451 Q HA -0.332 4.008 4.340 -0.000 0.000 0.208 451 Q C 2.444 178.454 176.000 0.017 0.000 0.993 451 Q CA 2.390 58.194 55.803 0.001 0.000 0.862 451 Q CB -0.256 28.471 28.738 -0.018 0.000 0.915 451 Q HN 0.697 nan 8.270 nan 0.000 0.416 452 Q N 0.418 120.228 119.800 0.017 0.000 2.050 452 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 452 Q C 2.092 178.108 176.000 0.026 0.000 0.980 452 Q CA 1.152 56.966 55.803 0.020 0.000 0.840 452 Q CB -0.065 28.684 28.738 0.018 0.000 0.898 452 Q HN 0.417 nan 8.270 nan 0.000 0.424 453 L N 0.399 121.641 121.223 0.033 0.000 2.093 453 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 453 L C 2.458 179.354 176.870 0.043 0.000 1.085 453 L CA 0.728 55.591 54.840 0.039 0.000 0.755 453 L CB -0.324 41.760 42.059 0.041 0.000 0.904 453 L HN 0.291 nan 8.230 nan 0.000 0.435 454 L N -0.979 120.272 121.223 0.045 0.000 2.109 454 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 454 L C 2.633 179.515 176.870 0.018 0.000 1.086 454 L CA 0.758 55.620 54.840 0.038 0.000 0.760 454 L CB -0.352 41.740 42.059 0.055 0.000 0.910 454 L HN 0.245 nan 8.230 nan 0.000 0.437 455 Q N 0.558 120.370 119.800 0.019 0.000 2.124 455 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 455 Q C 1.976 177.988 176.000 0.020 0.000 0.977 455 Q CA 1.606 57.417 55.803 0.013 0.000 0.850 455 Q CB -0.007 28.739 28.738 0.014 0.000 0.901 455 Q HN 0.460 nan 8.270 nan 0.000 0.429 456 E N -0.491 119.725 120.200 0.027 0.000 2.150 456 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 456 E C 1.796 178.421 176.600 0.042 0.000 0.985 456 E CA 0.904 57.324 56.400 0.033 0.000 0.814 456 E CB -0.255 29.466 29.700 0.034 0.000 0.752 456 E HN 0.420 nan 8.360 nan 0.000 0.466 457 M N 1.571 121.200 119.600 0.047 0.000 2.267 457 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 457 M C 0.718 177.061 176.300 0.071 0.000 1.063 457 M CA 1.225 56.566 55.300 0.069 0.000 1.090 457 M CB -0.192 32.451 32.600 0.073 0.000 1.392 457 M HN 0.061 nan 8.290 nan 0.000 0.422 458 T N 0.000 114.579 114.554 0.041 0.000 3.816 458 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 458 T CA 0.000 62.124 62.100 0.040 0.000 1.349 458 T CB 0.000 68.869 68.868 0.001 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658