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 1qat_1_A DATA FIRST_RESID 206 DATA SEQUENCE KMLTQRAEID RAFEEAAGSA ETLSVERLVT FLQHQQREEE AGPALALSLI DATA SEQUENCE ERYEPSETAK AQRQMTKDGF LMYLLSADGN AFSLAHRRVY QDMDQPLSHY DATA SEQUENCE LVSSSHNTYL LEDQLTGPSS TEAYIRALCK GCRCLELDCW DGPNQEPIIY DATA SEQUENCE HGYTFTSKIL FCDVLRAIRD YAFKASPYPV ILSLENHCSL EQQRVMARHL DATA SEQUENCE RAILGPILLD QPLDGVTTSL PSPEQLKGKI LLKGKKLGGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLVPELSDM IIYCKSVHFG DATA SEQUENCE GFSSPGTSGQ AFYEMASFSE SRALRLLQES GNGFVRHNVS CLSRIYPAGW DATA SEQUENCE RTDSSNYSPV EMWNGGCQIV ALNFQTPGPE MDVYLGCFQD NGGCGYVLKP DATA SEQUENCE AFLRDPNTTF NSRALTQGPW WRPERLRVRI ISGQQLPKVN KNKNSIVDPK DATA SEQUENCE VIVEIHGVGR DTGSRQTAVI TNNGFNPRWD MEFEFEVTVP DLALVRFMVE DATA SEQUENCE DYDSSSKNDF IGQSTIPWNS LKQGYRHVHL LSKNGDQHPS ATLFVKISIQ DATA SEQUENCE D 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 206 K HA 0.000 nan 4.320 nan 0.000 0.191 206 K C 0.000 176.615 176.600 0.026 0.000 0.988 206 K CA 0.000 56.294 56.287 0.011 0.000 0.838 206 K CB 0.000 32.502 32.500 0.004 0.000 1.064 207 M N -0.419 119.210 119.600 0.047 0.000 1.873 207 M HA 0.172 4.776 4.480 0.207 0.000 0.175 207 M C 0.474 176.878 176.300 0.173 0.000 1.745 207 M CA 0.231 55.588 55.300 0.096 0.000 0.885 207 M CB -0.141 32.496 32.600 0.061 0.000 1.557 207 M HN 0.127 nan 8.290 nan 0.000 0.613 208 L N 2.023 123.353 121.223 0.177 0.000 2.013 208 L HA -0.067 4.397 4.340 0.207 0.000 0.212 208 L C 1.618 178.525 176.870 0.062 0.000 1.073 208 L CA 2.549 57.506 54.840 0.196 0.000 0.753 208 L CB -0.720 41.417 42.059 0.130 0.000 0.890 208 L HN 0.705 nan 8.230 nan 0.000 0.432 209 T N -3.438 111.136 114.554 0.033 0.000 3.560 209 T HA 0.094 4.568 4.350 0.207 0.000 0.350 209 T C 0.106 174.801 174.700 -0.010 0.000 1.264 209 T CA -0.260 61.834 62.100 -0.009 0.000 0.924 209 T CB -0.100 68.760 68.868 -0.014 0.000 1.997 209 T HN 0.299 nan 8.240 nan 0.000 0.553 210 Q N 0.607 120.394 119.800 -0.022 0.000 2.443 210 Q HA -0.147 4.317 4.340 0.207 0.000 0.337 210 Q C -0.792 175.191 176.000 -0.028 0.000 1.401 210 Q CA 0.401 56.193 55.803 -0.019 0.000 0.943 210 Q CB -1.046 27.692 28.738 -0.001 0.000 1.177 210 Q HN 0.537 nan 8.270 nan 0.000 0.394 211 R N 0.130 120.597 120.500 -0.054 0.000 2.248 211 R HA 0.348 4.812 4.340 0.207 0.000 0.337 211 R C 1.480 177.747 176.300 -0.056 0.000 1.106 211 R CA 0.601 56.655 56.100 -0.075 0.000 0.959 211 R CB 0.696 30.919 30.300 -0.127 0.000 1.075 211 R HN 0.450 nan 8.270 nan 0.000 0.480 212 A N 3.959 126.759 122.820 -0.034 0.000 1.915 212 A HA -0.312 4.132 4.320 0.207 0.000 0.220 212 A C 1.697 179.277 177.584 -0.007 0.000 1.198 212 A CA 2.150 54.177 52.037 -0.016 0.000 0.647 212 A CB -0.139 18.857 19.000 -0.007 0.000 0.825 212 A HN 0.702 nan 8.150 nan 0.000 0.456 213 E N -0.128 120.071 120.200 -0.002 0.000 2.274 213 E HA -0.053 4.421 4.350 0.207 0.000 0.194 213 E C 1.492 178.086 176.600 -0.010 0.000 0.996 213 E CA 0.809 57.233 56.400 0.040 0.000 0.840 213 E CB -0.433 29.349 29.700 0.136 0.000 0.772 213 E HN 0.513 nan 8.360 nan 0.000 0.491 214 I N 1.739 122.249 120.570 -0.100 0.000 2.761 214 I HA -0.112 4.182 4.170 0.207 0.000 0.261 214 I C 0.798 176.924 176.117 0.015 0.000 1.198 214 I CA 0.978 62.225 61.300 -0.088 0.000 1.482 214 I CB -0.606 37.310 38.000 -0.139 0.000 1.100 214 I HN 0.086 nan 8.210 nan 0.000 0.445 215 D N 0.147 120.542 120.400 -0.007 0.000 2.149 215 D HA -0.114 4.650 4.640 0.207 0.000 0.206 215 D C 2.181 178.480 176.300 -0.001 0.000 0.967 215 D CA 0.473 54.479 54.000 0.011 0.000 0.848 215 D CB -0.271 40.529 40.800 0.000 0.000 0.998 215 D HN 0.122 nan 8.370 nan 0.000 0.474 216 R N 1.322 121.822 120.500 0.001 0.000 2.127 216 R HA -0.064 4.401 4.340 0.207 0.000 0.238 216 R C 1.709 177.998 176.300 -0.017 0.000 1.134 216 R CA 1.384 57.487 56.100 0.004 0.000 0.975 216 R CB -0.222 30.102 30.300 0.040 0.000 0.865 216 R HN 0.146 nan 8.270 nan 0.000 0.447 217 A N -0.614 122.186 122.820 -0.033 0.000 2.030 217 A HA -0.033 4.411 4.320 0.207 0.000 0.215 217 A C 1.813 179.259 177.584 -0.231 0.000 1.164 217 A CA 0.255 52.224 52.037 -0.113 0.000 0.697 217 A CB -0.446 18.381 19.000 -0.288 0.000 0.827 217 A HN 0.375 nan 8.150 nan 0.000 0.457 218 F N 1.187 120.811 119.950 -0.544 0.000 2.163 218 F HA -0.005 4.646 4.527 0.206 0.000 0.297 218 F C 1.953 177.394 175.800 -0.599 0.000 1.094 218 F CA 1.840 59.200 58.000 -1.067 0.000 1.290 218 F CB -0.272 38.107 39.000 -1.035 0.000 1.017 218 F HN 0.272 nan 8.300 nan 0.000 0.483 219 E N 0.326 120.248 120.200 -0.463 0.000 2.077 219 E HA -0.253 4.222 4.350 0.207 0.000 0.193 219 E C 2.172 178.549 176.600 -0.372 0.000 0.989 219 E CA 1.485 57.628 56.400 -0.428 0.000 0.800 219 E CB -0.358 29.226 29.700 -0.194 0.000 0.746 219 E HN 0.579 nan 8.360 nan 0.000 0.452 220 E N 0.430 120.477 120.200 -0.255 0.000 2.070 220 E HA -0.302 4.172 4.350 0.207 0.000 0.197 220 E C 1.882 178.379 176.600 -0.171 0.000 1.004 220 E CA 1.278 57.600 56.400 -0.130 0.000 0.805 220 E CB -0.111 29.582 29.700 -0.011 0.000 0.744 220 E HN 0.259 nan 8.360 nan 0.000 0.451 221 A N 1.448 124.067 122.820 -0.336 0.000 1.821 221 A HA -0.090 4.354 4.320 0.207 0.000 0.215 221 A C 2.521 179.883 177.584 -0.369 0.000 1.216 221 A CA 2.202 54.033 52.037 -0.343 0.000 0.615 221 A CB -1.398 17.206 19.000 -0.660 0.000 0.862 221 A HN 0.451 nan 8.150 nan 0.000 0.450 222 A N -2.324 120.092 122.820 -0.674 0.000 1.884 222 A HA 0.182 4.626 4.320 0.207 0.000 0.219 222 A C 2.513 179.908 177.584 -0.315 0.000 1.197 222 A CA 3.208 54.920 52.037 -0.541 0.000 0.637 222 A CB -1.283 17.213 19.000 -0.839 0.000 0.827 222 A HN 2.289 nan 8.150 nan 0.000 0.450 223 G N -3.278 105.337 108.800 -0.309 0.000 4.240 223 G HA2 -0.209 3.875 3.960 0.207 0.000 0.254 223 G HA3 -0.209 3.875 3.960 0.207 0.000 0.254 223 G C 1.125 175.929 174.900 -0.161 0.000 1.712 223 G CA 0.780 45.770 45.100 -0.183 0.000 1.374 223 G HN 1.347 nan 8.290 nan 0.000 0.631 224 S N 0.768 116.385 115.700 -0.138 0.000 2.787 224 S HA 0.707 5.302 4.470 0.207 0.000 0.255 224 S C 0.676 175.217 174.600 -0.098 0.000 1.051 224 S CA 1.397 59.535 58.200 -0.103 0.000 1.124 224 S CB -0.108 63.050 63.200 -0.070 0.000 1.104 224 S HN 1.682 nan 8.310 nan 0.000 0.623 225 A N 0.858 123.601 122.820 -0.129 0.000 2.256 225 A HA 0.659 5.104 4.320 0.207 0.000 0.318 225 A C 0.492 178.017 177.584 -0.099 0.000 1.103 225 A CA -0.336 51.643 52.037 -0.096 0.000 0.860 225 A CB 0.613 19.561 19.000 -0.087 0.000 1.182 225 A HN 0.419 nan 8.150 nan 0.000 0.501 226 E N -0.904 119.287 120.200 -0.016 0.000 2.474 226 E HA 0.144 4.618 4.350 0.207 0.000 0.195 226 E C -0.324 176.397 176.600 0.200 0.000 1.039 226 E CA 0.523 56.968 56.400 0.074 0.000 0.881 226 E CB 0.322 30.057 29.700 0.058 0.000 0.970 226 E HN 0.722 nan 8.360 nan 0.000 0.486 227 T N -0.469 114.162 114.554 0.127 0.000 2.883 227 T HA 0.409 4.884 4.350 0.207 0.000 0.296 227 T C -0.758 174.011 174.700 0.114 0.000 1.117 227 T CA -0.716 61.510 62.100 0.210 0.000 1.006 227 T CB 1.567 70.501 68.868 0.111 0.000 1.191 227 T HN -0.035 nan 8.240 nan 0.000 0.508 228 L N 2.706 124.033 121.223 0.173 0.000 2.265 228 L HA 0.423 4.888 4.340 0.207 0.000 0.289 228 L C 0.590 177.502 176.870 0.072 0.000 1.033 228 L CA -0.663 54.230 54.840 0.088 0.000 0.814 228 L CB 1.203 43.369 42.059 0.178 0.000 1.203 228 L HN 0.842 nan 8.230 nan 0.000 0.423 229 S N 2.032 117.753 115.700 0.034 0.000 2.576 229 S HA 0.136 4.730 4.470 0.207 0.000 0.276 229 S C 1.323 175.954 174.600 0.051 0.000 1.339 229 S CA -0.998 57.223 58.200 0.035 0.000 1.039 229 S CB 1.714 64.924 63.200 0.017 0.000 0.902 229 S HN 0.346 nan 8.310 nan 0.000 0.516 230 V N 2.279 122.222 119.914 0.048 0.000 2.370 230 V HA -0.238 4.006 4.120 0.207 0.000 0.252 230 V C 2.448 178.575 176.094 0.054 0.000 1.068 230 V CA 2.413 64.744 62.300 0.052 0.000 1.061 230 V CB -1.297 30.549 31.823 0.039 0.000 0.656 230 V HN 0.864 nan 8.190 nan 0.000 0.455 231 E N -0.330 119.895 120.200 0.042 0.000 2.031 231 E HA -0.162 4.312 4.350 0.207 0.000 0.193 231 E C 2.484 179.117 176.600 0.055 0.000 0.994 231 E CA 0.876 57.300 56.400 0.040 0.000 0.800 231 E CB -0.341 29.375 29.700 0.026 0.000 0.752 231 E HN 0.253 nan 8.360 nan 0.000 0.447 232 R N 0.308 120.837 120.500 0.049 0.000 2.120 232 R HA -0.088 4.376 4.340 0.207 0.000 0.234 232 R C 2.228 178.602 176.300 0.124 0.000 1.123 232 R CA 0.635 56.769 56.100 0.057 0.000 0.975 232 R CB -0.664 29.641 30.300 0.009 0.000 0.866 232 R HN 0.211 nan 8.270 nan 0.000 0.446 233 L N 0.425 121.730 121.223 0.137 0.000 2.005 233 L HA -0.109 4.355 4.340 0.207 0.000 0.207 233 L C 2.135 179.140 176.870 0.224 0.000 1.072 233 L CA 1.493 56.465 54.840 0.221 0.000 0.744 233 L CB -0.654 41.508 42.059 0.171 0.000 0.895 233 L HN -0.133 nan 8.230 nan 0.000 0.433 234 V N -0.649 119.346 119.914 0.135 0.000 2.660 234 V HA -0.293 3.951 4.120 0.207 0.000 0.257 234 V C 2.339 178.506 176.094 0.120 0.000 1.088 234 V CA 2.025 64.387 62.300 0.102 0.000 1.106 234 V CB -1.411 30.452 31.823 0.067 0.000 0.686 234 V HN 0.555 nan 8.190 nan 0.000 0.481 235 T N -0.113 114.534 114.554 0.154 0.000 2.851 235 T HA -0.063 4.411 4.350 0.207 0.000 0.262 235 T C 1.634 176.496 174.700 0.269 0.000 1.043 235 T CA 1.365 63.565 62.100 0.168 0.000 1.140 235 T CB -0.294 68.654 68.868 0.133 0.000 0.872 235 T HN 0.481 nan 8.240 nan 0.000 0.446 236 F N 2.062 122.109 119.950 0.162 0.000 2.102 236 F HA 0.054 4.705 4.527 0.208 0.000 0.298 236 F C 1.840 177.759 175.800 0.200 0.000 1.105 236 F CA 0.998 59.132 58.000 0.223 0.000 1.239 236 F CB -0.660 38.495 39.000 0.259 0.000 0.991 236 F HN 0.026 nan 8.300 nan 0.000 0.474 237 L N 0.308 121.526 121.223 -0.009 0.000 2.046 237 L HA -0.236 4.229 4.340 0.207 0.000 0.208 237 L C 2.704 179.518 176.870 -0.093 0.000 1.077 237 L CA 1.938 56.698 54.840 -0.133 0.000 0.747 237 L CB -0.925 41.129 42.059 -0.008 0.000 0.896 237 L HN 0.364 nan 8.230 nan 0.000 0.432 238 Q N -1.472 118.328 119.800 0.001 0.000 2.269 238 Q HA -0.178 4.286 4.340 0.207 0.000 0.201 238 Q C 2.034 178.057 176.000 0.039 0.000 0.946 238 Q CA 1.113 56.924 55.803 0.013 0.000 0.877 238 Q CB -0.245 28.517 28.738 0.040 0.000 0.963 238 Q HN 0.605 nan 8.270 nan 0.000 0.472 239 H N -0.108 118.946 119.070 -0.027 0.000 2.361 239 H HA 0.080 4.761 4.556 0.208 0.000 0.308 239 H C 1.634 176.939 175.328 -0.039 0.000 1.053 239 H CA 0.800 56.842 56.048 -0.011 0.000 1.377 239 H CB 0.594 30.380 29.762 0.039 0.000 1.434 239 H HN 0.190 nan 8.280 nan 0.000 0.548 240 Q N 0.665 120.258 119.800 -0.346 0.000 1.984 240 Q HA -0.050 4.415 4.340 0.207 0.000 0.196 240 Q C 2.050 177.826 176.000 -0.372 0.000 0.975 240 Q CA 0.681 56.239 55.803 -0.409 0.000 0.827 240 Q CB -0.309 28.344 28.738 -0.142 0.000 0.894 240 Q HN 0.524 nan 8.270 nan 0.000 0.438 241 Q N 1.089 120.633 119.800 -0.427 0.000 2.557 241 Q HA -0.011 4.453 4.340 0.207 0.000 0.217 241 Q C -0.084 175.796 176.000 -0.200 0.000 0.978 241 Q CA 0.090 55.709 55.803 -0.306 0.000 0.950 241 Q CB -0.180 28.378 28.738 -0.300 0.000 0.991 241 Q HN 0.274 nan 8.270 nan 0.000 0.533 242 R N 1.426 121.814 120.500 -0.186 0.000 3.358 242 R HA -0.151 4.313 4.340 0.207 0.000 0.248 242 R C -0.552 175.693 176.300 -0.093 0.000 0.981 242 R CA 0.579 56.605 56.100 -0.125 0.000 0.662 242 R CB -1.455 28.764 30.300 -0.135 0.000 1.037 242 R HN 0.328 nan 8.270 nan 0.000 0.460 243 E N 0.782 120.935 120.200 -0.078 0.000 2.259 243 E HA 0.024 4.498 4.350 0.207 0.000 0.281 243 E C 0.979 177.561 176.600 -0.030 0.000 1.037 243 E CA -0.033 56.336 56.400 -0.052 0.000 0.854 243 E CB 1.029 30.706 29.700 -0.039 0.000 1.051 243 E HN 0.256 nan 8.360 nan 0.000 0.409 244 E N 2.435 122.617 120.200 -0.030 0.000 2.358 244 E HA -0.122 4.353 4.350 0.207 0.000 0.195 244 E C 0.745 177.341 176.600 -0.006 0.000 1.010 244 E CA 0.691 57.081 56.400 -0.016 0.000 0.856 244 E CB 0.400 30.089 29.700 -0.018 0.000 0.795 244 E HN 0.466 nan 8.360 nan 0.000 0.504 245 E N 0.168 120.364 120.200 -0.007 0.000 2.250 245 E HA 0.081 4.555 4.350 0.207 0.000 0.192 245 E C 0.496 177.099 176.600 0.006 0.000 0.986 245 E CA 0.225 56.626 56.400 0.002 0.000 0.849 245 E CB 0.161 29.863 29.700 0.003 0.000 0.797 245 E HN 0.146 nan 8.360 nan 0.000 0.482 246 A N 2.079 124.901 122.820 0.004 0.000 2.488 246 A HA 0.160 4.604 4.320 0.207 0.000 0.285 246 A C 0.524 178.120 177.584 0.020 0.000 1.059 246 A CA 1.208 53.252 52.037 0.012 0.000 0.977 246 A CB -0.754 18.253 19.000 0.011 0.000 0.908 246 A HN 0.263 nan 8.150 nan 0.000 0.514 247 G N 2.365 111.178 108.800 0.022 0.000 2.608 247 G HA2 0.557 4.641 3.960 0.207 0.000 0.291 247 G HA3 0.557 4.641 3.960 0.207 0.000 0.291 247 G C -2.190 172.725 174.900 0.025 0.000 1.425 247 G CA -0.427 44.687 45.100 0.024 0.000 0.787 247 G HN 0.142 nan 8.290 nan 0.000 0.484 248 P HA -0.186 nan 4.420 nan 0.000 0.217 248 P C 2.279 179.591 177.300 0.020 0.000 1.162 248 P CA 2.855 65.969 63.100 0.024 0.000 0.901 248 P CB 0.179 31.891 31.700 0.021 0.000 0.793 249 A N -0.995 121.835 122.820 0.017 0.000 1.892 249 A HA -0.228 4.217 4.320 0.207 0.000 0.218 249 A C 2.157 179.748 177.584 0.012 0.000 1.188 249 A CA 1.978 54.023 52.037 0.013 0.000 0.631 249 A CB -1.686 17.321 19.000 0.012 0.000 0.822 249 A HN 0.200 nan 8.150 nan 0.000 0.447 250 L N -0.263 120.968 121.223 0.013 0.000 1.988 250 L HA 0.019 4.483 4.340 0.207 0.000 0.207 250 L C 2.624 179.497 176.870 0.005 0.000 1.071 250 L CA 2.475 57.321 54.840 0.011 0.000 0.744 250 L CB -1.183 40.882 42.059 0.010 0.000 0.893 250 L HN 0.326 nan 8.230 nan 0.000 0.433 251 A N -0.535 122.290 122.820 0.009 0.000 2.042 251 A HA -0.211 4.233 4.320 0.207 0.000 0.222 251 A C 2.318 179.913 177.584 0.017 0.000 1.167 251 A CA 2.265 54.310 52.037 0.013 0.000 0.649 251 A CB -0.971 18.053 19.000 0.040 0.000 0.809 251 A HN 0.577 nan 8.150 nan 0.000 0.457 252 L N -1.290 119.942 121.223 0.016 0.000 2.209 252 L HA -0.055 4.409 4.340 0.207 0.000 0.207 252 L C 2.737 179.610 176.870 0.005 0.000 1.094 252 L CA 0.985 55.834 54.840 0.015 0.000 0.790 252 L CB -0.226 41.841 42.059 0.013 0.000 0.932 252 L HN 0.320 nan 8.230 nan 0.000 0.447 253 S N 0.217 115.918 115.700 0.001 0.000 2.368 253 S HA -0.121 4.473 4.470 0.207 0.000 0.225 253 S C 1.945 176.534 174.600 -0.018 0.000 1.030 253 S CA 1.136 59.329 58.200 -0.012 0.000 0.999 253 S CB -0.195 63.005 63.200 -0.001 0.000 0.844 253 S HN 0.284 nan 8.310 nan 0.000 0.459 254 L N 0.791 122.026 121.223 0.020 0.000 2.046 254 L HA -0.087 4.377 4.340 0.207 0.000 0.208 254 L C 2.146 179.085 176.870 0.116 0.000 1.077 254 L CA 1.116 56.018 54.840 0.104 0.000 0.747 254 L CB -0.563 41.464 42.059 -0.053 0.000 0.896 254 L HN 0.310 nan 8.230 nan 0.000 0.432 255 I N -0.272 120.330 120.570 0.054 0.000 2.202 255 I HA -0.249 4.045 4.170 0.207 0.000 0.242 255 I C 2.566 178.698 176.117 0.025 0.000 1.091 255 I CA 1.120 62.456 61.300 0.061 0.000 1.368 255 I CB -0.181 37.848 38.000 0.050 0.000 1.058 255 I HN 0.221 nan 8.210 nan 0.000 0.410 256 E N 1.274 121.467 120.200 -0.012 0.000 2.204 256 E HA -0.204 4.271 4.350 0.207 0.000 0.194 256 E C 2.177 178.715 176.600 -0.104 0.000 0.989 256 E CA 1.157 57.533 56.400 -0.041 0.000 0.824 256 E CB -0.073 29.604 29.700 -0.038 0.000 0.756 256 E HN 0.222 nan 8.360 nan 0.000 0.477 257 R N -1.526 118.853 120.500 -0.202 0.000 2.312 257 R HA 0.041 4.505 4.340 0.207 0.000 0.205 257 R C 0.384 176.244 176.300 -0.733 0.000 0.904 257 R CA 0.456 56.269 56.100 -0.478 0.000 1.052 257 R CB 0.266 30.173 30.300 -0.655 0.000 1.014 257 R HN 0.241 nan 8.270 nan 0.000 0.503 258 Y N -1.445 118.878 120.300 0.037 0.000 2.491 258 Y HA 0.204 4.878 4.550 0.206 0.000 0.276 258 Y C -0.293 175.629 175.900 0.037 0.000 1.041 258 Y CA -0.794 57.336 58.100 0.050 0.000 1.191 258 Y CB 0.258 38.775 38.460 0.096 0.000 1.365 258 Y HN -0.063 nan 8.280 nan 0.000 0.566 259 E N 4.948 125.235 120.200 0.144 0.000 2.328 259 E HA 0.061 4.535 4.350 0.207 0.000 0.265 259 E C -1.740 174.894 176.600 0.058 0.000 1.057 259 E CA -1.744 54.712 56.400 0.093 0.000 0.916 259 E CB 0.805 30.547 29.700 0.069 0.000 0.993 259 E HN 0.117 nan 8.360 nan 0.000 0.446 260 P HA -0.077 nan 4.420 nan 0.000 0.215 260 P C 0.193 177.504 177.300 0.018 0.000 1.157 260 P CA 0.300 63.418 63.100 0.030 0.000 0.856 260 P CB 0.114 31.828 31.700 0.022 0.000 0.786 261 S N 0.544 116.254 115.700 0.015 0.000 2.525 261 S HA -0.016 4.578 4.470 0.207 0.000 0.285 261 S C 1.336 175.945 174.600 0.014 0.000 1.283 261 S CA -0.335 57.872 58.200 0.012 0.000 1.072 261 S CB 0.055 63.261 63.200 0.010 0.000 0.867 261 S HN -0.008 nan 8.310 nan 0.000 0.492 262 E N 3.374 123.580 120.200 0.011 0.000 2.051 262 E HA -0.106 4.368 4.350 0.207 0.000 0.189 262 E C 2.169 178.776 176.600 0.011 0.000 0.979 262 E CA 1.893 58.299 56.400 0.010 0.000 0.803 262 E CB -0.806 28.898 29.700 0.006 0.000 0.761 262 E HN 0.962 nan 8.360 nan 0.000 0.451 263 T N -0.498 114.063 114.554 0.010 0.000 2.635 263 T HA -0.125 4.349 4.350 0.207 0.000 0.267 263 T C 2.023 176.732 174.700 0.015 0.000 1.040 263 T CA 2.138 64.245 62.100 0.011 0.000 1.156 263 T CB -0.573 68.301 68.868 0.010 0.000 0.863 263 T HN 0.140 nan 8.240 nan 0.000 0.430 264 A N 1.214 124.046 122.820 0.019 0.000 2.125 264 A HA 0.024 4.468 4.320 0.207 0.000 0.219 264 A C 2.346 179.948 177.584 0.030 0.000 1.156 264 A CA 1.758 53.810 52.037 0.026 0.000 0.671 264 A CB -0.693 18.325 19.000 0.030 0.000 0.794 264 A HN 0.679 nan 8.150 nan 0.000 0.459 265 K N -0.774 119.641 120.400 0.024 0.000 2.166 265 K HA 0.192 4.636 4.320 0.207 0.000 0.201 265 K C 2.038 178.648 176.600 0.017 0.000 1.052 265 K CA 0.795 57.096 56.287 0.023 0.000 0.969 265 K CB -0.161 32.350 32.500 0.018 0.000 0.761 265 K HN 0.327 nan 8.250 nan 0.000 0.459 266 A N 0.936 123.765 122.820 0.014 0.000 2.014 266 A HA -0.085 4.359 4.320 0.207 0.000 0.218 266 A C 1.352 178.944 177.584 0.013 0.000 1.163 266 A CA 0.885 52.929 52.037 0.011 0.000 0.652 266 A CB -0.132 18.873 19.000 0.009 0.000 0.808 266 A HN 0.408 nan 8.150 nan 0.000 0.449 267 Q N -0.600 119.210 119.800 0.016 0.000 2.212 267 Q HA 0.242 4.707 4.340 0.207 0.000 0.213 267 Q C -0.708 175.304 176.000 0.021 0.000 0.874 267 Q CA -0.463 55.350 55.803 0.017 0.000 0.965 267 Q CB 0.170 28.918 28.738 0.016 0.000 1.074 267 Q HN 0.513 nan 8.270 nan 0.000 0.473 268 R N 1.432 121.945 120.500 0.023 0.000 3.092 268 R HA -0.227 4.237 4.340 0.207 0.000 0.245 268 R C -0.689 175.634 176.300 0.038 0.000 0.881 268 R CA 0.677 56.794 56.100 0.028 0.000 0.614 268 R CB -1.485 28.829 30.300 0.024 0.000 1.128 268 R HN 0.449 nan 8.270 nan 0.000 0.483 269 Q N -0.217 119.611 119.800 0.046 0.000 2.553 269 Q HA 0.621 5.085 4.340 0.207 0.000 0.293 269 Q C -0.963 175.086 176.000 0.083 0.000 1.038 269 Q CA -1.059 54.782 55.803 0.063 0.000 0.777 269 Q CB 2.500 31.273 28.738 0.057 0.000 1.487 269 Q HN 0.290 nan 8.270 nan 0.000 0.426 270 M N 1.627 121.299 119.600 0.120 0.000 2.142 270 M HA 0.372 4.977 4.480 0.207 0.000 0.299 270 M C -0.790 175.603 176.300 0.154 0.000 0.960 270 M CA -0.325 55.062 55.300 0.146 0.000 0.920 270 M CB 1.648 34.370 32.600 0.204 0.000 1.541 270 M HN 0.787 nan 8.290 nan 0.000 0.429 271 T N 0.693 115.273 114.554 0.044 0.000 2.816 271 T HA 0.303 4.777 4.350 0.207 0.000 0.282 271 T C 0.831 175.273 174.700 -0.429 0.000 0.993 271 T CA -0.571 61.481 62.100 -0.079 0.000 0.994 271 T CB 1.189 70.026 68.868 -0.052 0.000 1.025 271 T HN 0.844 nan 8.240 nan 0.000 0.529 272 K N 0.376 120.299 120.400 -0.795 0.000 2.147 272 K HA -0.146 4.298 4.320 0.207 0.000 0.205 272 K C 1.452 177.820 176.600 -0.387 0.000 1.049 272 K CA 1.849 57.488 56.287 -1.081 0.000 0.936 272 K CB -0.498 31.514 32.500 -0.813 0.000 0.722 272 K HN 0.713 nan 8.250 nan 0.000 0.446 273 D N -0.655 119.609 120.400 -0.225 0.000 2.078 273 D HA -0.123 4.641 4.640 0.207 0.000 0.193 273 D C 1.861 178.132 176.300 -0.047 0.000 0.990 273 D CA 1.674 55.612 54.000 -0.103 0.000 0.827 273 D CB -0.369 40.393 40.800 -0.063 0.000 0.975 273 D HN 0.417 nan 8.370 nan 0.000 0.451 274 G N -0.280 108.511 108.800 -0.015 0.000 2.422 274 G HA2 -0.260 3.825 3.960 0.207 0.000 0.218 274 G HA3 -0.260 3.825 3.960 0.207 0.000 0.218 274 G C 1.347 176.319 174.900 0.120 0.000 1.140 274 G CA 0.113 45.258 45.100 0.074 0.000 0.775 274 G HN 0.227 nan 8.290 nan 0.000 0.545 275 F N 0.591 120.479 119.950 -0.104 0.000 2.216 275 F HA 0.055 4.708 4.527 0.209 0.000 0.300 275 F C 2.128 177.926 175.800 -0.004 0.000 1.085 275 F CA 1.015 58.993 58.000 -0.036 0.000 1.326 275 F CB 0.000 38.824 39.000 -0.294 0.000 1.027 275 F HN 0.124 nan 8.300 nan 0.000 0.497 276 L N -0.185 121.018 121.223 -0.033 0.000 2.102 276 L HA -0.077 4.387 4.340 0.207 0.000 0.202 276 L C 2.215 178.981 176.870 -0.174 0.000 1.076 276 L CA 1.485 56.241 54.840 -0.141 0.000 0.761 276 L CB -0.733 41.264 42.059 -0.104 0.000 0.921 276 L HN 0.067 nan 8.230 nan 0.000 0.444 277 M N -1.285 118.266 119.600 -0.083 0.000 2.260 277 M HA -0.264 4.340 4.480 0.207 0.000 0.261 277 M C 2.226 178.391 176.300 -0.224 0.000 1.066 277 M CA 1.755 57.022 55.300 -0.056 0.000 1.082 277 M CB -0.913 31.741 32.600 0.090 0.000 1.388 277 M HN 0.492 nan 8.290 nan 0.000 0.419 278 Y N 0.767 120.816 120.300 -0.418 0.000 2.201 278 Y HA -0.026 4.649 4.550 0.208 0.000 0.292 278 Y C 1.964 177.575 175.900 -0.481 0.000 1.119 278 Y CA 1.167 58.822 58.100 -0.741 0.000 1.127 278 Y CB -0.668 37.563 38.460 -0.382 0.000 1.019 278 Y HN 0.045 nan 8.280 nan 0.000 0.514 279 L N 0.091 120.899 121.223 -0.691 0.000 2.127 279 L HA -0.208 4.256 4.340 0.207 0.000 0.211 279 L C 2.104 178.782 176.870 -0.320 0.000 1.089 279 L CA 1.297 55.813 54.840 -0.540 0.000 0.757 279 L CB -0.509 41.411 42.059 -0.231 0.000 0.899 279 L HN 0.315 nan 8.230 nan 0.000 0.434 280 L N -1.011 119.939 121.223 -0.455 0.000 2.558 280 L HA 0.040 4.504 4.340 0.207 0.000 0.225 280 L C 1.669 178.446 176.870 -0.154 0.000 1.128 280 L CA -0.262 54.303 54.840 -0.458 0.000 0.868 280 L CB -0.065 41.728 42.059 -0.444 0.000 1.006 280 L HN 0.267 nan 8.230 nan 0.000 0.454 281 S N -0.370 115.178 115.700 -0.252 0.000 2.652 281 S HA 0.363 4.957 4.470 0.207 0.000 0.267 281 S C 1.521 176.068 174.600 -0.088 0.000 1.201 281 S CA -0.021 58.079 58.200 -0.167 0.000 0.996 281 S CB 1.396 64.321 63.200 -0.458 0.000 1.054 281 S HN 0.099 nan 8.310 nan 0.000 0.561 282 A N 0.554 123.384 122.820 0.016 0.000 1.908 282 A HA -0.098 4.346 4.320 0.207 0.000 0.218 282 A C 1.681 179.294 177.584 0.048 0.000 1.181 282 A CA 2.131 54.185 52.037 0.029 0.000 0.627 282 A CB -1.579 17.480 19.000 0.098 0.000 0.818 282 A HN 0.902 nan 8.150 nan 0.000 0.445 283 D N -0.910 119.555 120.400 0.108 0.000 2.269 283 D HA 0.056 4.820 4.640 0.207 0.000 0.208 283 D C 1.898 178.187 176.300 -0.020 0.000 0.963 283 D CA 1.147 55.239 54.000 0.153 0.000 0.864 283 D CB -0.159 40.887 40.800 0.410 0.000 0.936 283 D HN 0.459 nan 8.370 nan 0.000 0.505 284 G N -0.264 108.367 108.800 -0.282 0.000 2.623 284 G HA2 -0.136 3.948 3.960 0.207 0.000 0.214 284 G HA3 -0.136 3.948 3.960 0.207 0.000 0.214 284 G C 0.909 175.731 174.900 -0.130 0.000 1.138 284 G CA -0.268 44.559 45.100 -0.454 0.000 0.794 284 G HN 0.112 nan 8.290 nan 0.000 0.535 285 N N 0.835 119.528 118.700 -0.013 0.000 2.292 285 N HA 0.094 4.958 4.740 0.207 0.000 0.242 285 N C 1.472 176.997 175.510 0.025 0.000 1.243 285 N CA 0.566 53.669 53.050 0.088 0.000 0.851 285 N CB 1.154 39.688 38.487 0.079 0.000 1.093 285 N HN 0.060 nan 8.380 nan 0.000 0.450 286 A N 3.305 126.138 122.820 0.022 0.000 2.167 286 A HA 0.001 4.445 4.320 0.207 0.000 0.214 286 A C 0.549 178.117 177.584 -0.025 0.000 1.151 286 A CA 0.330 52.325 52.037 -0.070 0.000 0.735 286 A CB -0.201 18.683 19.000 -0.194 0.000 0.802 286 A HN 0.556 nan 8.150 nan 0.000 0.467 287 F N 0.809 120.722 119.950 -0.062 0.000 2.361 287 F HA 0.433 5.062 4.527 0.171 0.000 0.364 287 F C 0.762 176.507 175.800 -0.092 0.000 1.120 287 F CA -1.091 56.879 58.000 -0.051 0.000 1.102 287 F CB 0.964 39.963 39.000 -0.002 0.000 1.183 287 F HN -0.060 nan 8.300 nan 0.000 0.476 288 S N 6.223 121.815 115.700 -0.181 0.000 3.184 288 S HA -0.118 4.476 4.470 0.207 0.000 0.376 288 S C 1.431 176.028 174.600 -0.005 0.000 1.163 288 S CA -0.168 57.883 58.200 -0.248 0.000 1.314 288 S CB -0.463 62.279 63.200 -0.765 0.000 0.962 288 S HN 0.777 nan 8.310 nan 0.000 0.543 289 L N 6.297 127.538 121.223 0.030 0.000 2.187 289 L HA -0.061 4.403 4.340 0.207 0.000 0.213 289 L C 2.214 179.125 176.870 0.068 0.000 1.100 289 L CA 2.359 57.247 54.840 0.080 0.000 0.765 289 L CB -0.738 41.359 42.059 0.064 0.000 0.904 289 L HN 0.736 nan 8.230 nan 0.000 0.437 290 A N -1.663 121.146 122.820 -0.019 0.000 2.067 290 A HA -0.187 4.258 4.320 0.207 0.000 0.219 290 A C 1.959 179.589 177.584 0.077 0.000 1.158 290 A CA 1.632 53.665 52.037 -0.007 0.000 0.661 290 A CB -0.972 17.971 19.000 -0.095 0.000 0.801 290 A HN 0.774 nan 8.150 nan 0.000 0.452 291 H N -1.581 117.433 119.070 -0.095 0.000 2.563 291 H HA 0.120 4.797 4.556 0.203 0.000 0.264 291 H C 1.418 176.912 175.328 0.277 0.000 0.957 291 H CA -0.275 55.776 56.048 0.005 0.000 1.173 291 H CB 0.295 30.079 29.762 0.038 0.000 1.420 291 H HN 0.278 nan 8.280 nan 0.000 0.551 292 R N 1.803 122.492 120.500 0.315 0.000 2.328 292 R HA -0.014 4.450 4.340 0.207 0.000 0.207 292 R C 0.816 177.228 176.300 0.188 0.000 1.056 292 R CA 0.334 56.551 56.100 0.195 0.000 1.016 292 R CB -0.220 30.139 30.300 0.099 0.000 0.872 292 R HN 0.523 nan 8.270 nan 0.000 0.471 293 R N -0.934 119.707 120.500 0.235 0.000 2.828 293 R HA 0.427 4.891 4.340 0.207 0.000 0.264 293 R C -0.518 175.962 176.300 0.299 0.000 1.022 293 R CA -0.791 55.441 56.100 0.220 0.000 1.021 293 R CB 1.159 31.568 30.300 0.181 0.000 1.163 293 R HN -0.294 nan 8.270 nan 0.000 0.494 294 V N 2.836 122.881 119.914 0.219 0.000 2.572 294 V HA 0.039 4.283 4.120 0.207 0.000 0.291 294 V C -0.183 176.029 176.094 0.196 0.000 1.039 294 V CA 0.339 62.729 62.300 0.150 0.000 1.055 294 V CB 0.022 31.921 31.823 0.127 0.000 0.969 294 V HN 0.975 nan 8.190 nan 0.000 0.482 295 Y N 1.622 121.933 120.300 0.017 0.000 2.795 295 Y HA 0.459 5.128 4.550 0.198 0.000 0.274 295 Y C 0.341 176.232 175.900 -0.015 0.000 1.035 295 Y CA -0.775 57.331 58.100 0.010 0.000 1.252 295 Y CB -0.285 38.182 38.460 0.013 0.000 1.399 295 Y HN 0.496 nan 8.280 nan 0.000 0.579 296 Q N 1.573 121.042 119.800 -0.552 0.000 2.180 296 Q HA 0.157 4.621 4.340 0.207 0.000 0.241 296 Q C -0.801 175.120 176.000 -0.131 0.000 0.970 296 Q CA -0.959 54.604 55.803 -0.401 0.000 0.919 296 Q CB 1.220 29.652 28.738 -0.510 0.000 1.222 296 Q HN 0.260 nan 8.270 nan 0.000 0.482 297 D N 1.132 121.498 120.400 -0.057 0.000 2.450 297 D HA -0.027 4.738 4.640 0.207 0.000 0.247 297 D C -0.172 176.200 176.300 0.120 0.000 1.162 297 D CA 0.377 54.391 54.000 0.024 0.000 0.879 297 D CB 0.731 41.544 40.800 0.020 0.000 1.163 297 D HN 0.382 nan 8.370 nan 0.000 0.472 298 M N 2.772 122.412 119.600 0.068 0.000 2.589 298 M HA 0.109 4.713 4.480 0.207 0.000 0.344 298 M C -0.259 176.049 176.300 0.014 0.000 1.168 298 M CA -0.151 55.141 55.300 -0.014 0.000 0.956 298 M CB 0.258 32.789 32.600 -0.114 0.000 1.370 298 M HN 0.286 nan 8.290 nan 0.000 0.518 299 D N 0.142 120.599 120.400 0.096 0.000 2.462 299 D HA 0.148 4.912 4.640 0.207 0.000 0.221 299 D C 0.383 176.740 176.300 0.094 0.000 1.173 299 D CA 0.142 54.177 54.000 0.059 0.000 0.831 299 D CB 1.057 41.877 40.800 0.034 0.000 1.001 299 D HN 0.228 nan 8.370 nan 0.000 0.499 300 Q N 0.839 120.780 119.800 0.236 0.000 2.221 300 Q HA 0.380 4.844 4.340 0.207 0.000 0.242 300 Q C -2.374 173.747 176.000 0.201 0.000 0.940 300 Q CA -1.951 53.976 55.803 0.208 0.000 0.896 300 Q CB 0.787 29.618 28.738 0.155 0.000 1.226 300 Q HN -0.056 nan 8.270 nan 0.000 0.463 301 P HA 0.050 nan 4.420 nan 0.000 0.269 301 P C 0.752 178.078 177.300 0.044 0.000 1.215 301 P CA 0.033 63.014 63.100 -0.199 0.000 0.780 301 P CB 0.546 31.934 31.700 -0.520 0.000 0.898 302 L N 1.385 122.669 121.223 0.103 0.000 2.129 302 L HA -0.246 4.218 4.340 0.207 0.000 0.212 302 L C 2.039 179.097 176.870 0.314 0.000 1.087 302 L CA 2.204 57.207 54.840 0.272 0.000 0.757 302 L CB -0.980 41.203 42.059 0.208 0.000 0.896 302 L HN 0.463 nan 8.230 nan 0.000 0.434 303 S N -2.370 113.426 115.700 0.160 0.000 2.603 303 S HA -0.132 4.462 4.470 0.207 0.000 0.229 303 S C 1.248 176.008 174.600 0.266 0.000 0.972 303 S CA 0.474 58.794 58.200 0.200 0.000 0.935 303 S CB -0.677 62.624 63.200 0.168 0.000 0.769 303 S HN 0.587 nan 8.310 nan 0.000 0.536 304 H N -0.878 118.203 119.070 0.017 0.000 2.549 304 H HA 0.323 5.001 4.556 0.204 0.000 0.279 304 H C -0.689 174.338 175.328 -0.503 0.000 1.018 304 H CA -0.371 55.533 56.048 -0.239 0.000 1.175 304 H CB 0.289 29.858 29.762 -0.322 0.000 1.485 304 H HN 0.411 nan 8.280 nan 0.000 0.543 305 Y N 0.423 120.817 120.300 0.156 0.000 2.562 305 Y HA 0.338 5.005 4.550 0.195 0.000 0.343 305 Y C -0.299 175.668 175.900 0.111 0.000 1.025 305 Y CA -1.071 57.105 58.100 0.126 0.000 1.082 305 Y CB 1.727 40.350 38.460 0.272 0.000 1.264 305 Y HN -0.077 nan 8.280 nan 0.000 0.478 306 L N 3.316 124.656 121.223 0.195 0.000 2.264 306 L HA 0.408 4.872 4.340 0.207 0.000 0.287 306 L C -0.900 176.148 176.870 0.296 0.000 1.039 306 L CA -0.796 54.146 54.840 0.170 0.000 0.829 306 L CB 0.533 42.493 42.059 -0.165 0.000 1.211 306 L HN 0.341 nan 8.230 nan 0.000 0.427 307 V N 2.136 122.155 119.914 0.176 0.000 2.530 307 V HA 0.059 4.304 4.120 0.207 0.000 0.282 307 V C 0.819 176.839 176.094 -0.122 0.000 1.048 307 V CA -0.289 61.918 62.300 -0.156 0.000 0.997 307 V CB 1.543 33.274 31.823 -0.153 0.000 0.987 307 V HN 0.797 nan 8.190 nan 0.000 0.477 308 S N 4.153 119.511 115.700 -0.570 0.000 2.429 308 S HA 0.215 4.809 4.470 0.207 0.000 0.292 308 S C 0.186 174.726 174.600 -0.102 0.000 1.183 308 S CA -0.329 57.454 58.200 -0.696 0.000 1.088 308 S CB -0.224 62.484 63.200 -0.819 0.000 1.018 308 S HN 0.803 nan 8.310 nan 0.000 0.511 309 S N 3.895 119.732 115.700 0.229 0.000 2.482 309 S HA 0.545 5.139 4.470 0.207 0.000 0.303 309 S C -0.438 174.224 174.600 0.104 0.000 1.091 309 S CA -0.693 57.593 58.200 0.143 0.000 1.057 309 S CB 1.787 65.109 63.200 0.203 0.000 1.031 309 S HN 0.712 nan 8.310 nan 0.000 0.485 310 S N 1.616 117.233 115.700 -0.137 0.000 2.549 310 S HA 0.454 5.048 4.470 0.207 0.000 0.297 310 S C -1.128 173.440 174.600 -0.054 0.000 1.115 310 S CA -0.653 57.401 58.200 -0.244 0.000 1.059 310 S CB 0.685 63.516 63.200 -0.615 0.000 1.046 310 S HN 0.816 nan 8.310 nan 0.000 0.506 311 H N 3.399 122.384 119.070 -0.142 0.000 2.547 311 H HA 0.304 4.982 4.556 0.203 0.000 0.342 311 H C -0.531 174.639 175.328 -0.262 0.000 1.048 311 H CA -0.262 55.711 56.048 -0.125 0.000 1.204 311 H CB 0.436 30.171 29.762 -0.046 0.000 1.493 311 H HN 0.835 nan 8.280 nan 0.000 0.511 312 N N 3.610 121.808 118.700 -0.836 0.000 2.714 312 N HA -0.171 4.693 4.740 0.207 0.000 0.253 312 N C 0.947 175.818 175.510 -1.066 0.000 1.024 312 N CA 1.329 53.737 53.050 -1.070 0.000 0.726 312 N CB -1.244 36.482 38.487 -1.269 0.000 0.908 312 N HN 0.759 nan 8.380 nan 0.000 0.542 313 T N -1.693 112.425 114.554 -0.726 0.000 2.680 313 T HA -0.305 4.169 4.350 0.207 0.000 0.268 313 T C 1.599 175.693 174.700 -1.009 0.000 1.033 313 T CA 2.050 63.629 62.100 -0.868 0.000 1.152 313 T CB -0.489 67.778 68.868 -1.002 0.000 0.859 313 T HN 0.683 nan 8.240 nan 0.000 0.452 314 Y N 1.672 121.593 120.300 -0.632 0.000 2.193 314 Y HA 0.070 4.747 4.550 0.211 0.000 0.285 314 Y C 1.032 176.839 175.900 -0.155 0.000 1.166 314 Y CA -0.184 57.799 58.100 -0.194 0.000 1.181 314 Y CB -1.538 37.017 38.460 0.158 0.000 0.976 314 Y HN 0.137 nan 8.280 nan 0.000 0.520 315 L N 1.849 122.736 121.223 -0.559 0.000 2.455 315 L HA 0.002 4.466 4.340 0.207 0.000 0.272 315 L C 0.987 177.729 176.870 -0.215 0.000 1.174 315 L CA 0.047 54.707 54.840 -0.299 0.000 0.869 315 L CB 0.836 42.659 42.059 -0.393 0.000 1.130 315 L HN 0.377 nan 8.230 nan 0.000 0.474 316 L N 2.225 123.386 121.223 -0.104 0.000 2.590 316 L HA 0.192 4.656 4.340 0.207 0.000 0.227 316 L C 1.146 177.978 176.870 -0.063 0.000 1.099 316 L CA 0.389 55.181 54.840 -0.081 0.000 0.872 316 L CB 0.341 42.376 42.059 -0.041 0.000 1.088 316 L HN 0.776 nan 8.230 nan 0.000 0.479 317 E N -0.869 119.297 120.200 -0.057 0.000 4.452 317 E HA 0.089 4.563 4.350 0.207 0.000 0.189 317 E C -0.805 175.770 176.600 -0.041 0.000 1.163 317 E CA -0.590 55.788 56.400 -0.037 0.000 0.841 317 E CB 0.395 30.090 29.700 -0.009 0.000 2.367 317 E HN 0.090 nan 8.360 nan 0.000 0.483 318 D N 0.572 120.966 120.400 -0.011 0.000 2.433 318 D HA 0.030 4.794 4.640 0.207 0.000 0.255 318 D C 0.496 176.792 176.300 -0.006 0.000 1.226 318 D CA -0.109 53.889 54.000 -0.003 0.000 1.015 318 D CB 0.842 41.660 40.800 0.030 0.000 1.091 318 D HN 0.128 nan 8.370 nan 0.000 0.527 319 Q N -0.561 119.239 119.800 0.001 0.000 2.360 319 Q HA 0.191 4.655 4.340 0.207 0.000 0.202 319 Q C 1.553 177.653 176.000 0.166 0.000 0.915 319 Q CA 0.206 56.003 55.803 -0.010 0.000 0.943 319 Q CB 0.748 29.433 28.738 -0.087 0.000 1.064 319 Q HN 0.524 nan 8.270 nan 0.000 0.511 320 L N -0.707 120.604 121.223 0.147 0.000 2.526 320 L HA 0.099 4.563 4.340 0.207 0.000 0.210 320 L C 1.508 178.494 176.870 0.193 0.000 1.048 320 L CA 1.256 56.199 54.840 0.171 0.000 0.852 320 L CB 0.307 42.452 42.059 0.142 0.000 1.128 320 L HN 0.094 nan 8.230 nan 0.000 0.482 321 T N -3.265 111.396 114.554 0.178 0.000 3.087 321 T HA 0.278 4.752 4.350 0.207 0.000 0.283 321 T C 0.790 175.572 174.700 0.137 0.000 0.956 321 T CA 0.086 62.310 62.100 0.206 0.000 0.894 321 T CB 0.322 69.301 68.868 0.185 0.000 1.160 321 T HN 0.108 nan 8.240 nan 0.000 0.532 322 G N 3.071 111.938 108.800 0.111 0.000 2.651 322 G HA2 0.550 4.634 3.960 0.207 0.000 0.260 322 G HA3 0.550 4.634 3.960 0.207 0.000 0.260 322 G C -2.601 172.350 174.900 0.085 0.000 1.216 322 G CA -1.331 43.815 45.100 0.075 0.000 0.913 322 G HN 0.196 nan 8.290 nan 0.000 0.535 323 P HA 0.283 nan 4.420 nan 0.000 0.276 323 P C -0.731 176.621 177.300 0.087 0.000 1.244 323 P CA -0.317 62.822 63.100 0.066 0.000 0.801 323 P CB 1.615 33.338 31.700 0.039 0.000 1.006 324 S N 0.251 116.022 115.700 0.119 0.000 2.500 324 S HA 0.598 5.193 4.470 0.207 0.000 0.301 324 S C -0.595 174.086 174.600 0.133 0.000 1.092 324 S CA -0.402 57.908 58.200 0.183 0.000 1.030 324 S CB 1.173 64.540 63.200 0.278 0.000 1.031 324 S HN 0.561 nan 8.310 nan 0.000 0.483 325 S N 0.416 116.198 115.700 0.137 0.000 2.537 325 S HA 0.416 5.010 4.470 0.207 0.000 0.271 325 S C 0.996 175.689 174.600 0.155 0.000 1.148 325 S CA -0.148 58.116 58.200 0.106 0.000 0.868 325 S CB 1.252 64.482 63.200 0.050 0.000 1.115 325 S HN 0.848 nan 8.310 nan 0.000 0.461 326 T N 0.587 115.219 114.554 0.131 0.000 2.915 326 T HA -0.017 4.457 4.350 0.207 0.000 0.269 326 T C 1.170 175.931 174.700 0.102 0.000 1.071 326 T CA 1.535 63.730 62.100 0.157 0.000 1.132 326 T CB -0.496 68.406 68.868 0.058 0.000 0.878 326 T HN 0.708 nan 8.240 nan 0.000 0.479 327 E N 1.365 121.583 120.200 0.030 0.000 2.171 327 E HA -0.110 4.364 4.350 0.207 0.000 0.197 327 E C 2.565 179.127 176.600 -0.064 0.000 0.997 327 E CA 1.133 57.510 56.400 -0.039 0.000 0.810 327 E CB -0.407 29.273 29.700 -0.033 0.000 0.738 327 E HN 0.756 nan 8.360 nan 0.000 0.467 328 A N 0.340 123.132 122.820 -0.047 0.000 1.933 328 A HA -0.185 4.259 4.320 0.207 0.000 0.218 328 A C 1.744 179.187 177.584 -0.236 0.000 1.175 328 A CA 1.245 53.188 52.037 -0.156 0.000 0.628 328 A CB -0.637 18.232 19.000 -0.219 0.000 0.814 328 A HN 0.284 nan 8.150 nan 0.000 0.444 329 Y N -0.420 119.804 120.300 -0.127 0.000 2.337 329 Y HA 0.016 4.692 4.550 0.209 0.000 0.293 329 Y C 2.156 177.948 175.900 -0.181 0.000 1.123 329 Y CA 0.996 59.007 58.100 -0.149 0.000 1.201 329 Y CB -0.206 38.191 38.460 -0.106 0.000 1.011 329 Y HN 0.209 nan 8.280 nan 0.000 0.545 330 I N -0.243 120.282 120.570 -0.075 0.000 2.163 330 I HA -0.295 3.999 4.170 0.207 0.000 0.240 330 I C 2.274 178.213 176.117 -0.297 0.000 1.081 330 I CA 1.358 62.455 61.300 -0.338 0.000 1.353 330 I CB -0.366 37.280 38.000 -0.589 0.000 1.054 330 I HN 0.095 nan 8.210 nan 0.000 0.407 331 R N 0.768 121.140 120.500 -0.214 0.000 2.105 331 R HA -0.156 4.308 4.340 0.207 0.000 0.239 331 R C 2.366 178.611 176.300 -0.093 0.000 1.135 331 R CA 1.506 57.523 56.100 -0.137 0.000 0.967 331 R CB -0.453 29.790 30.300 -0.096 0.000 0.861 331 R HN 0.402 nan 8.270 nan 0.000 0.442 332 A N 1.008 123.730 122.820 -0.164 0.000 1.872 332 A HA -0.055 4.389 4.320 0.207 0.000 0.214 332 A C 2.140 179.598 177.584 -0.210 0.000 1.187 332 A CA 0.825 52.699 52.037 -0.273 0.000 0.614 332 A CB -0.401 18.281 19.000 -0.530 0.000 0.826 332 A HN 0.163 nan 8.150 nan 0.000 0.442 333 L N -0.773 120.360 121.223 -0.151 0.000 2.131 333 L HA -0.225 4.239 4.340 0.207 0.000 0.210 333 L C 2.357 179.217 176.870 -0.017 0.000 1.092 333 L CA 0.926 55.716 54.840 -0.083 0.000 0.759 333 L CB -0.407 41.634 42.059 -0.030 0.000 0.903 333 L HN 0.481 nan 8.230 nan 0.000 0.435 334 C N -0.563 118.727 119.300 -0.017 0.000 2.481 334 C HA -0.055 4.529 4.460 0.207 0.000 0.275 334 C C 2.240 177.264 174.990 0.057 0.000 1.419 334 C CA 0.254 59.291 59.018 0.031 0.000 1.773 334 C CB -0.704 27.036 27.740 -0.000 0.000 1.862 334 C HN 0.333 nan 8.230 nan 0.000 0.530 335 K N 0.308 120.753 120.400 0.075 0.000 2.437 335 K HA 0.196 4.640 4.320 0.207 0.000 0.198 335 K C 1.375 178.075 176.600 0.166 0.000 1.024 335 K CA 0.607 56.987 56.287 0.155 0.000 1.148 335 K CB 0.009 32.685 32.500 0.294 0.000 0.860 335 K HN 0.489 nan 8.250 nan 0.000 0.515 336 G N 1.470 110.325 108.800 0.093 0.000 2.159 336 G HA2 -0.304 3.780 3.960 0.207 0.000 0.256 336 G HA3 -0.304 3.780 3.960 0.207 0.000 0.256 336 G C 0.340 175.241 174.900 0.002 0.000 0.977 336 G CA 0.047 45.190 45.100 0.073 0.000 0.652 336 G HN 0.439 nan 8.290 nan 0.000 0.531 337 C N 0.742 120.009 119.300 -0.055 0.000 2.611 337 C HA 0.530 5.114 4.460 0.207 0.000 0.416 337 C C 1.963 176.852 174.990 -0.167 0.000 1.366 337 C CA 0.316 59.211 59.018 -0.205 0.000 1.761 337 C CB 0.195 27.583 27.740 -0.588 0.000 2.619 337 C HN 0.510 nan 8.230 nan 0.000 0.606 338 R N 2.574 122.972 120.500 -0.171 0.000 2.221 338 R HA 0.151 4.615 4.340 0.207 0.000 0.195 338 R C 0.536 176.800 176.300 -0.059 0.000 0.956 338 R CA 0.436 56.480 56.100 -0.095 0.000 1.064 338 R CB -0.588 29.622 30.300 -0.149 0.000 1.049 338 R HN 0.709 nan 8.270 nan 0.000 0.534 339 C N 3.530 122.781 119.300 -0.081 0.000 2.239 339 C HA 0.558 5.142 4.460 0.207 0.000 0.323 339 C C 0.186 175.148 174.990 -0.047 0.000 1.205 339 C CA -0.785 58.224 59.018 -0.016 0.000 1.584 339 C CB -1.256 26.505 27.740 0.034 0.000 2.201 339 C HN 0.210 nan 8.230 nan 0.000 0.475 340 L N 4.179 125.395 121.223 -0.012 0.000 2.416 340 L HA 0.621 5.085 4.340 0.207 0.000 0.262 340 L C 0.121 177.044 176.870 0.088 0.000 1.093 340 L CA -0.268 54.583 54.840 0.019 0.000 0.801 340 L CB 0.921 43.064 42.059 0.140 0.000 1.191 340 L HN 0.584 nan 8.230 nan 0.000 0.459 341 E N 1.439 121.712 120.200 0.121 0.000 2.218 341 E HA 0.467 4.941 4.350 0.207 0.000 0.263 341 E C -1.817 174.990 176.600 0.344 0.000 0.879 341 E CA -0.731 55.763 56.400 0.158 0.000 0.762 341 E CB 1.538 31.267 29.700 0.048 0.000 1.166 341 E HN 0.276 nan 8.360 nan 0.000 0.415 342 L N 4.296 125.698 121.223 0.298 0.000 2.318 342 L HA 0.330 4.794 4.340 0.207 0.000 0.277 342 L C -0.926 176.084 176.870 0.233 0.000 1.008 342 L CA -0.681 54.344 54.840 0.309 0.000 0.846 342 L CB 1.304 43.456 42.059 0.156 0.000 1.220 342 L HN 0.470 nan 8.230 nan 0.000 0.423 343 D N 2.162 122.673 120.400 0.184 0.000 2.402 343 D HA 0.192 4.956 4.640 0.207 0.000 0.235 343 D C -0.327 176.069 176.300 0.159 0.000 1.226 343 D CA 0.028 54.120 54.000 0.154 0.000 0.918 343 D CB 0.281 41.183 40.800 0.170 0.000 1.043 343 D HN 0.418 nan 8.370 nan 0.000 0.506 344 C N 3.071 122.428 119.300 0.095 0.000 2.527 344 C HA 0.525 5.109 4.460 0.207 0.000 0.396 344 C C 0.027 174.895 174.990 -0.202 0.000 1.289 344 C CA -0.753 58.304 59.018 0.064 0.000 2.047 344 C CB -0.848 26.894 27.740 0.005 0.000 2.568 344 C HN 0.576 nan 8.230 nan 0.000 0.573 345 W N 0.247 121.559 121.300 0.020 0.000 3.062 345 W HA 0.349 5.132 4.660 0.205 0.000 0.336 345 W C -0.533 175.997 176.519 0.019 0.000 1.224 345 W CA -0.638 56.724 57.345 0.028 0.000 1.159 345 W CB 0.428 29.924 29.460 0.060 0.000 1.454 345 W HN 0.469 nan 8.180 nan 0.000 0.569 346 D N 0.660 121.223 120.400 0.271 0.000 2.414 346 D HA 0.392 5.157 4.640 0.207 0.000 0.242 346 D C 0.231 176.610 176.300 0.131 0.000 1.129 346 D CA 0.754 54.841 54.000 0.144 0.000 0.885 346 D CB 1.258 42.132 40.800 0.124 0.000 1.198 346 D HN 0.501 nan 8.370 nan 0.000 0.437 347 G N 1.569 110.412 108.800 0.072 0.000 2.600 347 G HA2 0.559 4.643 3.960 0.207 0.000 0.303 347 G HA3 0.559 4.643 3.960 0.207 0.000 0.303 347 G C -2.792 172.123 174.900 0.025 0.000 1.253 347 G CA -1.260 43.864 45.100 0.041 0.000 0.974 347 G HN 0.183 nan 8.290 nan 0.000 0.483 348 P HA 0.155 nan 4.420 nan 0.000 0.269 348 P C -0.108 177.200 177.300 0.014 0.000 1.215 348 P CA -0.023 63.081 63.100 0.007 0.000 0.780 348 P CB 0.298 31.995 31.700 -0.004 0.000 0.898 349 N N 1.006 119.714 118.700 0.013 0.000 2.727 349 N HA -0.223 4.641 4.740 0.207 0.000 0.249 349 N C -0.620 174.903 175.510 0.022 0.000 1.048 349 N CA 0.011 53.070 53.050 0.015 0.000 0.714 349 N CB -1.109 37.387 38.487 0.015 0.000 0.959 349 N HN 0.442 nan 8.380 nan 0.000 0.544 350 Q N -2.248 117.564 119.800 0.021 0.000 2.468 350 Q HA -0.204 4.261 4.340 0.207 0.000 0.289 350 Q C -0.966 175.059 176.000 0.041 0.000 1.299 350 Q CA 1.369 57.185 55.803 0.021 0.000 0.838 350 Q CB -0.888 27.857 28.738 0.012 0.000 1.195 350 Q HN 0.587 nan 8.270 nan 0.000 0.456 351 E N 0.645 120.874 120.200 0.048 0.000 2.283 351 E HA 0.326 4.800 4.350 0.207 0.000 0.258 351 E C -2.363 174.268 176.600 0.051 0.000 0.893 351 E CA -1.780 54.666 56.400 0.077 0.000 0.798 351 E CB 1.831 31.576 29.700 0.075 0.000 1.242 351 E HN -0.014 nan 8.360 nan 0.000 0.414 352 P HA 0.122 nan 4.420 nan 0.000 0.267 352 P C 0.087 177.440 177.300 0.089 0.000 1.200 352 P CA 0.037 63.138 63.100 0.002 0.000 0.772 352 P CB 0.707 32.285 31.700 -0.202 0.000 0.855 353 I N -0.957 119.697 120.570 0.140 0.000 2.892 353 I HA 0.604 4.898 4.170 0.207 0.000 0.306 353 I C -0.533 175.731 176.117 0.245 0.000 1.078 353 I CA -1.618 59.778 61.300 0.161 0.000 1.032 353 I CB 2.221 40.271 38.000 0.084 0.000 1.229 353 I HN 0.104 nan 8.210 nan 0.000 0.435 354 I N 4.534 125.206 120.570 0.169 0.000 2.404 354 I HA 0.590 4.884 4.170 0.207 0.000 0.293 354 I C -1.033 175.061 176.117 -0.037 0.000 0.992 354 I CA -0.704 60.632 61.300 0.060 0.000 1.149 354 I CB 1.775 39.753 38.000 -0.037 0.000 1.315 354 I HN 0.794 nan 8.210 nan 0.000 0.446 355 Y N 3.784 123.793 120.300 -0.485 0.000 2.810 355 Y HA 0.260 4.935 4.550 0.207 0.000 0.355 355 Y C -1.223 174.448 175.900 -0.382 0.000 1.211 355 Y CA -1.221 56.602 58.100 -0.461 0.000 1.112 355 Y CB 0.741 39.031 38.460 -0.284 0.000 1.383 355 Y HN 0.544 nan 8.280 nan 0.000 0.458 356 H N 2.080 120.917 119.070 -0.389 0.000 3.109 356 H HA 0.370 5.052 4.556 0.210 0.000 0.266 356 H C 0.657 175.386 175.328 -0.998 0.000 1.334 356 H CA 0.024 55.840 56.048 -0.387 0.000 1.456 356 H CB 0.060 29.823 29.762 0.002 0.000 1.587 356 H HN 1.147 nan 8.280 nan 0.000 0.500 357 G N 3.647 111.347 108.800 -1.832 0.000 2.168 357 G HA2 -0.243 3.841 3.960 0.207 0.000 0.240 357 G HA3 -0.243 3.841 3.960 0.207 0.000 0.240 357 G C -0.570 173.508 174.900 -1.370 0.000 1.080 357 G CA 0.254 43.901 45.100 -2.421 0.000 0.877 357 G HN 0.893 nan 8.290 nan 0.000 0.446 358 Y N -1.095 118.801 120.300 -0.673 0.000 3.790 358 Y HA -0.244 4.430 4.550 0.208 0.000 0.226 358 Y C 1.290 176.977 175.900 -0.355 0.000 1.257 358 Y CA 0.873 58.741 58.100 -0.387 0.000 1.765 358 Y CB -2.650 35.623 38.460 -0.312 0.000 1.552 358 Y HN 1.271 nan 8.280 nan 0.000 0.650 359 T N -5.521 108.914 114.554 -0.197 0.000 2.787 359 T HA 0.688 5.162 4.350 0.207 0.000 0.297 359 T C -0.022 174.593 174.700 -0.142 0.000 1.221 359 T CA -0.845 61.132 62.100 -0.205 0.000 1.006 359 T CB 0.806 69.644 68.868 -0.051 0.000 1.328 359 T HN -0.192 nan 8.240 nan 0.000 0.509 360 F N 1.793 121.781 119.950 0.064 0.000 2.693 360 F HA 0.218 4.869 4.527 0.206 0.000 0.303 360 F C 1.754 177.589 175.800 0.059 0.000 1.143 360 F CA -0.476 57.549 58.000 0.041 0.000 1.389 360 F CB -0.919 38.097 39.000 0.026 0.000 1.060 360 F HN 0.727 nan 8.300 nan 0.000 0.535 361 T N -2.373 112.331 114.554 0.251 0.000 2.888 361 T HA 0.114 4.588 4.350 0.207 0.000 0.301 361 T C 0.662 175.478 174.700 0.194 0.000 1.001 361 T CA -0.583 61.654 62.100 0.228 0.000 1.147 361 T CB 1.063 70.087 68.868 0.261 0.000 0.931 361 T HN 0.084 nan 8.240 nan 0.000 0.541 362 S N 2.445 118.228 115.700 0.138 0.000 2.599 362 S HA 0.061 4.655 4.470 0.207 0.000 0.303 362 S C 0.241 174.888 174.600 0.079 0.000 1.267 362 S CA -0.051 58.197 58.200 0.081 0.000 1.055 362 S CB -0.163 63.081 63.200 0.072 0.000 0.790 362 S HN 0.696 nan 8.310 nan 0.000 0.500 363 K N 3.536 123.928 120.400 -0.014 0.000 2.110 363 K HA 0.654 5.098 4.320 0.207 0.000 0.263 363 K C -0.075 176.527 176.600 0.003 0.000 0.975 363 K CA -0.561 55.700 56.287 -0.045 0.000 0.895 363 K CB 1.129 33.496 32.500 -0.221 0.000 1.060 363 K HN 0.657 nan 8.250 nan 0.000 0.448 364 I N -1.166 119.422 120.570 0.031 0.000 2.969 364 I HA 0.413 4.707 4.170 0.207 0.000 0.307 364 I C -0.945 175.192 176.117 0.033 0.000 1.149 364 I CA -1.392 59.929 61.300 0.035 0.000 1.008 364 I CB 1.397 39.436 38.000 0.066 0.000 1.232 364 I HN 0.357 nan 8.210 nan 0.000 0.435 365 L N 2.851 124.083 121.223 0.015 0.000 2.367 365 L HA 0.188 4.652 4.340 0.207 0.000 0.275 365 L C 0.851 177.728 176.870 0.012 0.000 1.129 365 L CA -0.065 54.786 54.840 0.018 0.000 0.839 365 L CB 0.855 42.907 42.059 -0.013 0.000 1.133 365 L HN 0.695 nan 8.230 nan 0.000 0.453 366 F N 3.243 123.123 119.950 -0.116 0.000 2.126 366 F HA -0.288 4.364 4.527 0.208 0.000 0.299 366 F C 2.519 178.180 175.800 -0.231 0.000 1.096 366 F CA 1.952 59.864 58.000 -0.146 0.000 1.255 366 F CB -0.003 38.934 39.000 -0.105 0.000 0.997 366 F HN 0.737 nan 8.300 nan 0.000 0.479 367 C N -0.139 119.058 119.300 -0.171 0.000 2.432 367 C HA -0.144 4.440 4.460 0.207 0.000 0.277 367 C C 2.457 177.309 174.990 -0.230 0.000 1.249 367 C CA 0.965 59.778 59.018 -0.341 0.000 1.725 367 C CB -1.377 26.058 27.740 -0.508 0.000 2.028 367 C HN 0.430 nan 8.230 nan 0.000 0.477 368 D N 1.459 121.762 120.400 -0.161 0.000 2.092 368 D HA -0.102 4.663 4.640 0.207 0.000 0.193 368 D C 2.431 178.633 176.300 -0.165 0.000 0.994 368 D CA 1.672 55.603 54.000 -0.115 0.000 0.828 368 D CB -0.611 40.150 40.800 -0.065 0.000 0.963 368 D HN 0.428 nan 8.370 nan 0.000 0.450 369 V N 1.035 120.805 119.914 -0.240 0.000 2.380 369 V HA -0.232 4.012 4.120 0.207 0.000 0.251 369 V C 2.584 178.399 176.094 -0.465 0.000 1.063 369 V CA 1.200 63.266 62.300 -0.391 0.000 1.055 369 V CB -0.405 31.107 31.823 -0.519 0.000 0.657 369 V HN 0.247 nan 8.190 nan 0.000 0.455 370 L N -0.863 120.088 121.223 -0.453 0.000 2.109 370 L HA -0.107 4.358 4.340 0.207 0.000 0.207 370 L C 2.809 179.556 176.870 -0.204 0.000 1.086 370 L CA 1.408 56.023 54.840 -0.376 0.000 0.760 370 L CB -0.449 41.380 42.059 -0.384 0.000 0.910 370 L HN 0.256 nan 8.230 nan 0.000 0.437 371 R N -0.162 120.249 120.500 -0.150 0.000 2.096 371 R HA -0.147 4.317 4.340 0.207 0.000 0.235 371 R C 2.382 178.653 176.300 -0.049 0.000 1.127 371 R CA 1.320 57.375 56.100 -0.075 0.000 0.968 371 R CB -0.447 29.824 30.300 -0.049 0.000 0.861 371 R HN 0.333 nan 8.270 nan 0.000 0.440 372 A N 1.326 124.116 122.820 -0.050 0.000 1.877 372 A HA -0.138 4.306 4.320 0.207 0.000 0.216 372 A C 2.157 179.779 177.584 0.063 0.000 1.186 372 A CA 1.235 53.301 52.037 0.048 0.000 0.620 372 A CB -0.466 18.540 19.000 0.011 0.000 0.822 372 A HN 0.180 nan 8.150 nan 0.000 0.443 373 I N -0.936 119.588 120.570 -0.077 0.000 2.315 373 I HA -0.236 4.058 4.170 0.207 0.000 0.248 373 I C 2.697 178.766 176.117 -0.081 0.000 1.117 373 I CA 1.501 62.747 61.300 -0.089 0.000 1.404 373 I CB -0.346 37.539 38.000 -0.192 0.000 1.071 373 I HN 0.419 nan 8.210 nan 0.000 0.419 374 R N 1.289 121.746 120.500 -0.072 0.000 2.082 374 R HA -0.210 4.254 4.340 0.207 0.000 0.234 374 R C 1.855 178.125 176.300 -0.049 0.000 1.136 374 R CA 2.293 58.365 56.100 -0.045 0.000 0.935 374 R CB -0.279 30.002 30.300 -0.032 0.000 0.842 374 R HN 0.272 nan 8.270 nan 0.000 0.430 375 D N -0.301 120.051 120.400 -0.079 0.000 2.104 375 D HA -0.185 4.579 4.640 0.207 0.000 0.194 375 D C 1.580 177.686 176.300 -0.324 0.000 0.994 375 D CA 1.544 55.415 54.000 -0.214 0.000 0.830 375 D CB -0.332 40.279 40.800 -0.314 0.000 0.959 375 D HN 0.404 nan 8.370 nan 0.000 0.452 376 Y N 0.504 120.773 120.300 -0.052 0.000 2.457 376 Y HA 0.348 5.022 4.550 0.206 0.000 0.263 376 Y C 2.124 177.944 175.900 -0.134 0.000 1.164 376 Y CA -0.035 58.030 58.100 -0.059 0.000 1.274 376 Y CB -0.140 38.294 38.460 -0.043 0.000 1.097 376 Y HN -0.103 nan 8.280 nan 0.000 0.523 377 A N 0.108 122.842 122.820 -0.143 0.000 1.917 377 A HA -0.197 4.247 4.320 0.207 0.000 0.219 377 A C 1.097 178.259 177.584 -0.703 0.000 1.182 377 A CA 1.838 53.569 52.037 -0.511 0.000 0.633 377 A CB -0.829 17.678 19.000 -0.821 0.000 0.819 377 A HN 0.416 nan 8.150 nan 0.000 0.448 378 F N -1.276 118.697 119.950 0.039 0.000 2.735 378 F HA 0.292 4.943 4.527 0.206 0.000 0.304 378 F C 1.577 177.396 175.800 0.032 0.000 1.119 378 F CA -0.599 57.418 58.000 0.029 0.000 1.280 378 F CB 0.509 39.505 39.000 -0.007 0.000 0.994 378 F HN -0.065 nan 8.300 nan 0.000 0.520 379 K N 0.849 121.329 120.400 0.135 0.000 2.026 379 K HA 0.017 4.461 4.320 0.207 0.000 0.208 379 K C 2.019 178.695 176.600 0.127 0.000 1.048 379 K CA 1.354 57.714 56.287 0.121 0.000 0.929 379 K CB -0.404 32.185 32.500 0.149 0.000 0.713 379 K HN 0.292 nan 8.250 nan 0.000 0.439 380 A N -0.050 122.848 122.820 0.130 0.000 2.267 380 A HA 0.109 4.553 4.320 0.207 0.000 0.213 380 A C 0.698 178.378 177.584 0.160 0.000 1.192 380 A CA 0.176 52.289 52.037 0.127 0.000 0.851 380 A CB 0.287 19.353 19.000 0.109 0.000 0.881 380 A HN 0.176 nan 8.150 nan 0.000 0.494 381 S N -1.437 114.382 115.700 0.199 0.000 2.552 381 S HA 0.485 5.079 4.470 0.207 0.000 0.272 381 S C -2.796 171.984 174.600 0.300 0.000 1.150 381 S CA -0.463 57.895 58.200 0.263 0.000 0.849 381 S CB 1.761 65.156 63.200 0.325 0.000 1.113 381 S HN -0.034 nan 8.310 nan 0.000 0.458 382 P HA 0.178 nan 4.420 nan 0.000 0.257 382 P C -0.245 176.895 177.300 -0.266 0.000 1.241 382 P CA 0.072 63.098 63.100 -0.123 0.000 0.816 382 P CB 0.000 31.496 31.700 -0.341 0.000 1.150 383 Y N 3.131 123.552 120.300 0.201 0.000 2.397 383 Y HA 0.181 4.858 4.550 0.212 0.000 0.335 383 Y C -1.318 174.800 175.900 0.362 0.000 1.213 383 Y CA -2.477 55.710 58.100 0.144 0.000 1.391 383 Y CB -0.714 37.800 38.460 0.089 0.000 1.293 383 Y HN -0.026 nan 8.280 nan 0.000 0.557 384 P HA -0.043 nan 4.420 nan 0.000 0.263 384 P C -0.657 176.912 177.300 0.449 0.000 1.175 384 P CA 0.255 63.585 63.100 0.383 0.000 0.761 384 P CB 0.866 32.679 31.700 0.188 0.000 0.794 385 V N 3.442 123.542 119.914 0.311 0.000 2.459 385 V HA 0.532 4.776 4.120 0.207 0.000 0.295 385 V C -0.302 175.883 176.094 0.152 0.000 1.029 385 V CA -0.950 61.442 62.300 0.152 0.000 0.874 385 V CB 1.119 32.906 31.823 -0.060 0.000 0.985 385 V HN 0.297 nan 8.190 nan 0.000 0.438 386 I N 6.177 126.830 120.570 0.138 0.000 2.321 386 I HA 0.370 4.664 4.170 0.207 0.000 0.291 386 I C -0.188 175.984 176.117 0.092 0.000 0.998 386 I CA -0.420 60.962 61.300 0.136 0.000 1.227 386 I CB 1.564 39.660 38.000 0.160 0.000 1.368 386 I HN 0.473 nan 8.210 nan 0.000 0.466 387 L N 5.816 127.091 121.223 0.086 0.000 2.270 387 L HA 0.233 4.698 4.340 0.207 0.000 0.286 387 L C 0.572 177.496 176.870 0.090 0.000 1.059 387 L CA -0.120 54.762 54.840 0.071 0.000 0.839 387 L CB 1.094 43.179 42.059 0.044 0.000 1.221 387 L HN 0.607 nan 8.230 nan 0.000 0.431 388 S N 5.193 120.951 115.700 0.097 0.000 2.465 388 S HA 0.387 4.982 4.470 0.207 0.000 0.280 388 S C -0.215 174.447 174.600 0.104 0.000 1.232 388 S CA -0.545 57.715 58.200 0.099 0.000 1.066 388 S CB 0.009 63.269 63.200 0.099 0.000 0.929 388 S HN 0.407 nan 8.310 nan 0.000 0.494 389 L N 4.721 125.998 121.223 0.090 0.000 2.309 389 L HA 0.542 5.006 4.340 0.207 0.000 0.282 389 L C 0.506 177.404 176.870 0.046 0.000 1.036 389 L CA -0.398 54.497 54.840 0.092 0.000 0.806 389 L CB 1.391 43.502 42.059 0.086 0.000 1.220 389 L HN 0.646 nan 8.230 nan 0.000 0.429 390 E N 3.874 124.102 120.200 0.046 0.000 2.489 390 E HA 0.152 4.627 4.350 0.207 0.000 0.232 390 E C -0.906 175.632 176.600 -0.103 0.000 0.990 390 E CA -0.287 56.105 56.400 -0.013 0.000 0.768 390 E CB 0.838 30.588 29.700 0.083 0.000 1.270 390 E HN 0.605 nan 8.360 nan 0.000 0.423 391 N N 2.322 120.882 118.700 -0.234 0.000 2.497 391 N HA 0.063 4.927 4.740 0.207 0.000 0.271 391 N C 0.184 175.290 175.510 -0.672 0.000 1.142 391 N CA 0.083 52.939 53.050 -0.324 0.000 0.965 391 N CB 0.530 38.880 38.487 -0.228 0.000 1.077 391 N HN 0.578 nan 8.380 nan 0.000 0.462 392 H N 0.970 119.735 119.070 -0.508 0.000 3.787 392 H HA 0.106 4.786 4.556 0.206 0.000 0.262 392 H C 0.213 175.327 175.328 -0.357 0.000 1.181 392 H CA -0.312 55.375 56.048 -0.602 0.000 1.159 392 H CB 0.204 29.155 29.762 -1.351 0.000 1.563 392 H HN 0.457 nan 8.280 nan 0.000 0.699 393 C N 3.208 122.401 119.300 -0.177 0.000 2.727 393 C HA 0.146 4.730 4.460 0.207 0.000 0.401 393 C C 1.611 176.550 174.990 -0.086 0.000 1.294 393 C CA -0.068 58.889 59.018 -0.102 0.000 2.134 393 C CB 0.319 27.979 27.740 -0.134 0.000 2.724 393 C HN 0.532 nan 8.230 nan 0.000 0.677 394 S N 1.886 117.557 115.700 -0.048 0.000 2.614 394 S HA 0.273 4.867 4.470 0.207 0.000 0.265 394 S C 0.968 175.534 174.600 -0.057 0.000 1.303 394 S CA -0.675 57.501 58.200 -0.040 0.000 1.000 394 S CB 0.286 63.477 63.200 -0.016 0.000 0.935 394 S HN 0.608 nan 8.310 nan 0.000 0.551 395 L N 0.011 121.203 121.223 -0.051 0.000 2.079 395 L HA -0.135 4.329 4.340 0.207 0.000 0.210 395 L C 2.859 179.696 176.870 -0.055 0.000 1.081 395 L CA 1.840 56.647 54.840 -0.056 0.000 0.752 395 L CB -0.660 41.371 42.059 -0.046 0.000 0.896 395 L HN 0.758 nan 8.230 nan 0.000 0.433 396 E N 0.175 120.349 120.200 -0.044 0.000 2.152 396 E HA -0.193 4.281 4.350 0.207 0.000 0.192 396 E C 2.125 178.694 176.600 -0.052 0.000 0.983 396 E CA 1.219 57.594 56.400 -0.042 0.000 0.818 396 E CB 0.041 29.723 29.700 -0.029 0.000 0.758 396 E HN 0.414 nan 8.360 nan 0.000 0.467 397 Q N -0.658 119.109 119.800 -0.055 0.000 2.389 397 Q HA 0.012 4.476 4.340 0.207 0.000 0.204 397 Q C 1.945 177.872 176.000 -0.121 0.000 0.944 397 Q CA 0.440 56.200 55.803 -0.071 0.000 0.908 397 Q CB 0.206 28.912 28.738 -0.053 0.000 1.002 397 Q HN 0.394 nan 8.270 nan 0.000 0.493 398 Q N -0.002 119.729 119.800 -0.116 0.000 2.172 398 Q HA -0.067 4.397 4.340 0.207 0.000 0.200 398 Q C 1.857 177.787 176.000 -0.117 0.000 0.964 398 Q CA 0.722 56.443 55.803 -0.137 0.000 0.855 398 Q CB 0.152 28.823 28.738 -0.110 0.000 0.918 398 Q HN 0.259 nan 8.270 nan 0.000 0.444 399 R N -0.082 120.363 120.500 -0.092 0.000 2.115 399 R HA -0.087 4.377 4.340 0.207 0.000 0.230 399 R C 2.268 178.510 176.300 -0.097 0.000 1.111 399 R CA 1.125 57.177 56.100 -0.080 0.000 0.976 399 R CB -0.261 29.999 30.300 -0.066 0.000 0.870 399 R HN 0.106 nan 8.270 nan 0.000 0.445 400 V N 1.400 121.251 119.914 -0.106 0.000 2.307 400 V HA -0.261 3.983 4.120 0.207 0.000 0.245 400 V C 2.410 178.449 176.094 -0.091 0.000 1.045 400 V CA 1.742 63.965 62.300 -0.127 0.000 1.024 400 V CB -0.438 31.355 31.823 -0.049 0.000 0.651 400 V HN 0.279 nan 8.190 nan 0.000 0.449 401 M N 0.083 119.597 119.600 -0.144 0.000 2.082 401 M HA -0.251 4.353 4.480 0.207 0.000 0.258 401 M C 2.367 178.685 176.300 0.031 0.000 1.069 401 M CA 2.407 57.544 55.300 -0.272 0.000 1.102 401 M CB -0.618 31.644 32.600 -0.563 0.000 1.336 401 M HN 0.433 nan 8.290 nan 0.000 0.404 402 A N 0.029 122.833 122.820 -0.027 0.000 1.933 402 A HA -0.144 4.300 4.320 0.207 0.000 0.218 402 A C 2.122 179.714 177.584 0.013 0.000 1.175 402 A CA 1.349 53.391 52.037 0.008 0.000 0.628 402 A CB -0.468 18.515 19.000 -0.028 0.000 0.814 402 A HN 0.367 nan 8.150 nan 0.000 0.444 403 R N -0.760 119.710 120.500 -0.050 0.000 2.090 403 R HA -0.042 4.422 4.340 0.207 0.000 0.228 403 R C 1.908 178.174 176.300 -0.057 0.000 1.110 403 R CA 1.347 57.389 56.100 -0.096 0.000 0.973 403 R CB -0.870 29.312 30.300 -0.197 0.000 0.869 403 R HN 0.679 nan 8.270 nan 0.000 0.440 404 H N 0.823 119.949 119.070 0.093 0.000 2.363 404 H HA 0.038 4.719 4.556 0.207 0.000 0.301 404 H C 2.307 177.709 175.328 0.123 0.000 1.074 404 H CA 0.874 57.002 56.048 0.133 0.000 1.354 404 H CB -0.111 29.808 29.762 0.263 0.000 1.397 404 H HN 0.074 nan 8.280 nan 0.000 0.516 405 L N 0.378 121.773 121.223 0.287 0.000 1.970 405 L HA -0.202 4.262 4.340 0.207 0.000 0.212 405 L C 2.832 179.763 176.870 0.102 0.000 1.071 405 L CA 1.419 56.367 54.840 0.180 0.000 0.751 405 L CB -0.263 41.904 42.059 0.182 0.000 0.889 405 L HN 0.134 nan 8.230 nan 0.000 0.432 406 R N -0.677 119.869 120.500 0.077 0.000 2.115 406 R HA -0.098 4.367 4.340 0.207 0.000 0.230 406 R C 2.276 178.600 176.300 0.040 0.000 1.111 406 R CA 1.110 57.237 56.100 0.045 0.000 0.976 406 R CB -0.336 29.978 30.300 0.024 0.000 0.870 406 R HN 0.393 nan 8.270 nan 0.000 0.445 407 A N 0.975 123.824 122.820 0.049 0.000 1.855 407 A HA -0.046 4.399 4.320 0.207 0.000 0.213 407 A C 2.087 179.702 177.584 0.053 0.000 1.195 407 A CA 0.875 52.938 52.037 0.043 0.000 0.610 407 A CB -0.279 18.744 19.000 0.038 0.000 0.837 407 A HN 0.108 nan 8.150 nan 0.000 0.444 408 I N -0.319 120.297 120.570 0.076 0.000 2.193 408 I HA -0.188 4.106 4.170 0.207 0.000 0.240 408 I C 2.393 178.528 176.117 0.030 0.000 1.084 408 I CA 1.039 62.370 61.300 0.051 0.000 1.365 408 I CB -0.359 37.669 38.000 0.046 0.000 1.064 408 I HN 0.256 nan 8.210 nan 0.000 0.410 409 L N 0.278 121.521 121.223 0.034 0.000 2.056 409 L HA -0.002 4.462 4.340 0.207 0.000 0.207 409 L C 1.678 178.572 176.870 0.040 0.000 1.078 409 L CA 0.915 55.776 54.840 0.034 0.000 0.749 409 L CB -1.186 40.895 42.059 0.038 0.000 0.901 409 L HN 0.529 nan 8.230 nan 0.000 0.433 410 G N 0.416 109.238 108.800 0.036 0.000 2.566 410 G HA2 -0.319 3.765 3.960 0.207 0.000 0.280 410 G HA3 -0.319 3.765 3.960 0.207 0.000 0.280 410 G C -1.355 173.561 174.900 0.028 0.000 1.225 410 G CA 0.177 45.294 45.100 0.028 0.000 0.966 410 G HN 0.237 nan 8.290 nan 0.000 0.560 411 P HA -0.103 nan 4.420 nan 0.000 0.218 411 P C 2.087 179.400 177.300 0.021 0.000 1.146 411 P CA 2.026 65.133 63.100 0.012 0.000 0.820 411 P CB -0.097 31.603 31.700 -0.000 0.000 0.778 412 I N -1.244 119.352 120.570 0.043 0.000 2.335 412 I HA -0.178 4.116 4.170 0.207 0.000 0.251 412 I C 1.613 177.787 176.117 0.094 0.000 1.129 412 I CA 0.338 61.688 61.300 0.083 0.000 1.402 412 I CB -0.464 37.631 38.000 0.158 0.000 1.069 412 I HN 0.007 nan 8.210 nan 0.000 0.424 413 L N 0.980 122.246 121.223 0.072 0.000 2.439 413 L HA 0.136 4.600 4.340 0.207 0.000 0.269 413 L C -0.238 176.665 176.870 0.055 0.000 1.179 413 L CA 0.138 55.019 54.840 0.068 0.000 0.828 413 L CB 0.883 42.974 42.059 0.054 0.000 1.106 413 L HN -0.004 nan 8.230 nan 0.000 0.467 414 L N 4.502 125.762 121.223 0.062 0.000 2.315 414 L HA 0.337 4.801 4.340 0.207 0.000 0.278 414 L C 0.489 177.369 176.870 0.017 0.000 1.088 414 L CA 0.028 54.898 54.840 0.050 0.000 0.899 414 L CB 0.145 42.256 42.059 0.087 0.000 1.277 414 L HN 0.819 nan 8.230 nan 0.000 0.431 415 D N 2.009 122.411 120.400 0.004 0.000 2.289 415 D HA -0.031 4.734 4.640 0.207 0.000 0.207 415 D C 0.115 176.389 176.300 -0.043 0.000 0.966 415 D CA 0.698 54.688 54.000 -0.016 0.000 0.868 415 D CB 0.270 41.065 40.800 -0.008 0.000 0.943 415 D HN 0.463 nan 8.370 nan 0.000 0.514 416 Q N 0.387 120.161 119.800 -0.043 0.000 2.423 416 Q HA 0.358 4.822 4.340 0.207 0.000 0.278 416 Q C -2.548 173.407 176.000 -0.075 0.000 1.097 416 Q CA -1.848 53.916 55.803 -0.064 0.000 0.809 416 Q CB 3.153 31.869 28.738 -0.036 0.000 1.391 416 Q HN 0.076 nan 8.270 nan 0.000 0.428 417 P HA 0.092 nan 4.420 nan 0.000 0.271 417 P C -0.638 176.709 177.300 0.079 0.000 1.244 417 P CA -0.073 62.965 63.100 -0.103 0.000 0.793 417 P CB 0.767 32.398 31.700 -0.115 0.000 0.984 418 L N 0.608 121.976 121.223 0.242 0.000 2.307 418 L HA 0.297 4.761 4.340 0.207 0.000 0.282 418 L C 0.797 177.746 176.870 0.132 0.000 1.051 418 L CA -0.736 54.211 54.840 0.179 0.000 0.804 418 L CB 0.525 42.705 42.059 0.201 0.000 1.197 418 L HN 0.319 nan 8.230 nan 0.000 0.431 419 D N 1.682 122.128 120.400 0.076 0.000 2.417 419 D HA 0.365 5.129 4.640 0.207 0.000 0.250 419 D C 0.949 177.279 176.300 0.051 0.000 1.166 419 D CA 1.487 55.521 54.000 0.057 0.000 0.881 419 D CB 1.189 42.010 40.800 0.034 0.000 1.164 419 D HN 0.717 nan 8.370 nan 0.000 0.467 420 G N 2.290 111.120 108.800 0.051 0.000 2.308 420 G HA2 -0.233 3.851 3.960 0.207 0.000 0.221 420 G HA3 -0.233 3.851 3.960 0.207 0.000 0.221 420 G C 0.229 175.145 174.900 0.027 0.000 1.032 420 G CA 0.068 45.187 45.100 0.031 0.000 0.623 420 G HN 0.610 nan 8.290 nan 0.000 0.506 421 V N 3.032 122.978 119.914 0.054 0.000 2.370 421 V HA 0.522 4.766 4.120 0.207 0.000 0.257 421 V C 1.323 177.492 176.094 0.125 0.000 1.064 421 V CA 1.484 63.800 62.300 0.028 0.000 0.975 421 V CB 0.549 32.395 31.823 0.039 0.000 1.067 421 V HN 0.926 nan 8.190 nan 0.000 0.485 422 T N -0.933 113.646 114.554 0.041 0.000 3.028 422 T HA -0.002 4.473 4.350 0.207 0.000 0.262 422 T C 1.236 175.999 174.700 0.106 0.000 0.916 422 T CA 0.674 62.880 62.100 0.176 0.000 0.873 422 T CB 0.653 69.598 68.868 0.129 0.000 1.232 422 T HN 0.479 nan 8.240 nan 0.000 0.529 423 T N 0.877 115.283 114.554 -0.247 0.000 2.975 423 T HA 0.519 4.993 4.350 0.207 0.000 0.257 423 T C -0.219 173.979 174.700 -0.838 0.000 1.003 423 T CA 0.142 62.061 62.100 -0.302 0.000 0.932 423 T CB 0.113 68.911 68.868 -0.117 0.000 1.087 423 T HN 0.329 nan 8.240 nan 0.000 0.512 424 S N 0.140 115.020 115.700 -1.367 0.000 2.556 424 S HA 0.446 5.041 4.470 0.207 0.000 0.280 424 S C -1.149 172.917 174.600 -0.890 0.000 1.141 424 S CA -0.867 56.640 58.200 -1.156 0.000 0.883 424 S CB 1.289 64.214 63.200 -0.457 0.000 1.103 424 S HN 0.349 nan 8.310 nan 0.000 0.453 425 L N 3.829 124.845 121.223 -0.345 0.000 2.640 425 L HA 0.025 4.489 4.340 0.207 0.000 0.300 425 L C -1.497 175.214 176.870 -0.264 0.000 1.259 425 L CA -0.477 54.296 54.840 -0.112 0.000 0.879 425 L CB 0.023 42.110 42.059 0.046 0.000 1.125 425 L HN 0.437 nan 8.230 nan 0.000 0.507 426 P HA 0.063 nan 4.420 nan 0.000 0.288 426 P C -0.822 176.388 177.300 -0.151 0.000 1.291 426 P CA -0.481 62.472 63.100 -0.245 0.000 0.766 426 P CB 0.530 32.067 31.700 -0.272 0.000 1.242 427 S N -2.593 113.038 115.700 -0.116 0.000 2.621 427 S HA 0.441 5.035 4.470 0.207 0.000 0.302 427 S C -2.097 172.393 174.600 -0.183 0.000 1.093 427 S CA -1.561 56.572 58.200 -0.113 0.000 1.017 427 S CB 1.168 64.331 63.200 -0.063 0.000 1.077 427 S HN 0.117 nan 8.310 nan 0.000 0.517 428 P HA -0.113 nan 4.420 nan 0.000 0.217 428 P C 1.348 178.612 177.300 -0.060 0.000 1.148 428 P CA 1.128 63.984 63.100 -0.406 0.000 0.828 428 P CB 0.127 31.307 31.700 -0.866 0.000 0.783 429 E N -0.269 119.916 120.200 -0.024 0.000 2.028 429 E HA -0.178 4.297 4.350 0.207 0.000 0.191 429 E C 1.995 178.558 176.600 -0.062 0.000 0.988 429 E CA 1.183 57.587 56.400 0.007 0.000 0.799 429 E CB -0.573 29.136 29.700 0.015 0.000 0.755 429 E HN 0.445 nan 8.360 nan 0.000 0.447 430 Q N -0.169 119.595 119.800 -0.059 0.000 2.364 430 Q HA -0.056 4.408 4.340 0.207 0.000 0.209 430 Q C 1.500 177.474 176.000 -0.044 0.000 0.977 430 Q CA 0.609 56.382 55.803 -0.049 0.000 0.885 430 Q CB 0.096 28.808 28.738 -0.043 0.000 0.941 430 Q HN 0.224 nan 8.270 nan 0.000 0.464 431 L N 0.269 121.455 121.223 -0.061 0.000 3.014 431 L HA 0.193 4.657 4.340 0.207 0.000 0.263 431 L C -0.199 176.621 176.870 -0.084 0.000 1.207 431 L CA -0.276 54.543 54.840 -0.035 0.000 1.017 431 L CB 0.473 42.535 42.059 0.005 0.000 1.360 431 L HN -0.069 nan 8.230 nan 0.000 0.560 432 K N 0.982 121.279 120.400 -0.172 0.000 2.448 432 K HA 0.197 4.641 4.320 0.207 0.000 0.278 432 K C 1.182 177.548 176.600 -0.390 0.000 1.009 432 K CA 0.740 56.835 56.287 -0.320 0.000 0.995 432 K CB 0.460 32.703 32.500 -0.428 0.000 0.917 432 K HN 0.264 nan 8.250 nan 0.000 0.481 433 G N 1.970 110.370 108.800 -0.667 0.000 2.179 433 G HA2 -0.300 3.785 3.960 0.207 0.000 0.257 433 G HA3 -0.300 3.785 3.960 0.207 0.000 0.257 433 G C -0.052 174.416 174.900 -0.721 0.000 1.010 433 G CA 0.685 44.971 45.100 -1.356 0.000 0.736 433 G HN 0.491 nan 8.290 nan 0.000 0.513 434 K N -0.869 119.447 120.400 -0.140 0.000 2.306 434 K HA 0.882 5.327 4.320 0.207 0.000 0.236 434 K C -0.074 176.729 176.600 0.338 0.000 1.013 434 K CA -0.802 55.552 56.287 0.112 0.000 0.857 434 K CB 1.325 33.856 32.500 0.052 0.000 1.214 434 K HN 0.130 nan 8.250 nan 0.000 0.449 435 I N 3.370 124.086 120.570 0.242 0.000 2.533 435 I HA 0.368 4.662 4.170 0.207 0.000 0.290 435 I C -1.015 175.191 176.117 0.149 0.000 1.056 435 I CA -0.898 60.523 61.300 0.202 0.000 1.057 435 I CB 1.389 39.478 38.000 0.149 0.000 1.240 435 I HN 0.323 nan 8.210 nan 0.000 0.423 436 L N 5.624 126.939 121.223 0.153 0.000 2.333 436 L HA 0.696 5.160 4.340 0.207 0.000 0.269 436 L C -0.891 176.051 176.870 0.120 0.000 1.010 436 L CA -0.984 53.941 54.840 0.142 0.000 0.818 436 L CB 1.624 43.800 42.059 0.194 0.000 1.306 436 L HN 0.382 nan 8.230 nan 0.000 0.430 437 L N 2.115 123.396 121.223 0.097 0.000 2.325 437 L HA 0.574 5.038 4.340 0.207 0.000 0.278 437 L C -0.097 176.827 176.870 0.090 0.000 1.023 437 L CA -0.509 54.383 54.840 0.087 0.000 0.811 437 L CB 1.691 43.792 42.059 0.071 0.000 1.249 437 L HN 0.592 nan 8.230 nan 0.000 0.431 438 K N 1.900 122.355 120.400 0.092 0.000 2.221 438 K HA 0.827 5.271 4.320 0.207 0.000 0.258 438 K C -0.570 176.071 176.600 0.067 0.000 0.944 438 K CA -0.201 56.141 56.287 0.092 0.000 0.823 438 K CB 2.093 34.659 32.500 0.109 0.000 1.113 438 K HN 0.839 nan 8.250 nan 0.000 0.431 439 G N 2.352 111.184 108.800 0.054 0.000 2.324 439 G HA2 0.061 4.145 3.960 0.207 0.000 0.293 439 G HA3 0.061 4.145 3.960 0.207 0.000 0.293 439 G C -1.562 173.347 174.900 0.015 0.000 1.297 439 G CA -0.872 44.244 45.100 0.026 0.000 0.853 439 G HN 0.389 nan 8.290 nan 0.000 0.535 440 K N 0.272 120.665 120.400 -0.011 0.000 2.380 440 K HA 0.359 4.803 4.320 0.207 0.000 0.267 440 K C -0.039 176.547 176.600 -0.024 0.000 0.990 440 K CA 0.161 56.435 56.287 -0.022 0.000 0.946 440 K CB 1.139 33.608 32.500 -0.052 0.000 0.937 440 K HN 0.656 nan 8.250 nan 0.000 0.491 441 K N 2.399 122.785 120.400 -0.024 0.000 2.565 441 K HA 0.215 4.659 4.320 0.207 0.000 0.249 441 K C -0.485 176.094 176.600 -0.035 0.000 0.958 441 K CA -0.555 55.715 56.287 -0.028 0.000 0.806 441 K CB 0.899 33.388 32.500 -0.017 0.000 1.194 441 K HN 0.453 nan 8.250 nan 0.000 0.434 442 L N 3.540 124.738 121.223 -0.042 0.000 2.999 442 L HA -0.178 4.286 4.340 0.207 0.000 0.304 442 L C 1.091 177.937 176.870 -0.039 0.000 1.104 442 L CA 0.860 55.674 54.840 -0.043 0.000 0.911 442 L CB -0.043 41.990 42.059 -0.043 0.000 1.341 442 L HN 1.013 nan 8.230 nan 0.000 0.487 443 G N 2.726 111.500 108.800 -0.042 0.000 3.434 443 G HA2 0.460 4.544 3.960 0.207 0.000 0.258 443 G HA3 0.460 4.544 3.960 0.207 0.000 0.258 443 G C 0.463 175.341 174.900 -0.037 0.000 1.128 443 G CA 0.514 45.590 45.100 -0.040 0.000 0.792 443 G HN 0.808 nan 8.290 nan 0.000 0.539 488 L N 0.940 122.124 121.223 -0.066 0.000 2.676 488 L HA 0.352 4.816 4.340 0.207 0.000 0.262 488 L C -1.125 175.710 176.870 -0.059 0.000 0.932 488 L CA -0.753 54.046 54.840 -0.069 0.000 0.932 488 L CB 1.586 43.604 42.059 -0.068 0.000 1.355 488 L HN -0.038 nan 8.230 nan 0.000 0.421 489 V N 3.976 123.854 119.914 -0.060 0.000 2.555 489 V HA 0.499 4.743 4.120 0.207 0.000 0.286 489 V C -1.899 174.166 176.094 -0.048 0.000 1.044 489 V CA -0.981 61.288 62.300 -0.053 0.000 1.026 489 V CB 0.827 32.617 31.823 -0.055 0.000 0.981 489 V HN 0.776 nan 8.190 nan 0.000 0.480 490 P HA -0.143 nan 4.420 nan 0.000 0.216 490 P C 1.374 178.651 177.300 -0.039 0.000 1.150 490 P CA 1.667 64.743 63.100 -0.041 0.000 0.843 490 P CB 0.252 31.930 31.700 -0.037 0.000 0.787 491 E N -0.795 119.381 120.200 -0.039 0.000 2.070 491 E HA -0.180 4.294 4.350 0.207 0.000 0.197 491 E C 2.024 178.605 176.600 -0.032 0.000 1.004 491 E CA 1.101 57.480 56.400 -0.035 0.000 0.805 491 E CB -1.137 28.540 29.700 -0.038 0.000 0.744 491 E HN 0.224 nan 8.360 nan 0.000 0.451 492 L N -0.161 121.040 121.223 -0.037 0.000 2.023 492 L HA -0.123 4.341 4.340 0.207 0.000 0.205 492 L C 2.474 179.326 176.870 -0.029 0.000 1.073 492 L CA 1.139 55.960 54.840 -0.031 0.000 0.745 492 L CB -0.341 41.691 42.059 -0.046 0.000 0.900 492 L HN 0.175 nan 8.230 nan 0.000 0.435 493 S N -0.239 115.438 115.700 -0.039 0.000 2.383 493 S HA -0.214 4.381 4.470 0.207 0.000 0.229 493 S C 1.399 175.973 174.600 -0.044 0.000 1.030 493 S CA 1.616 59.792 58.200 -0.040 0.000 1.002 493 S CB -0.252 62.921 63.200 -0.045 0.000 0.829 493 S HN 0.419 nan 8.310 nan 0.000 0.467 494 D N 0.741 121.114 120.400 -0.045 0.000 2.351 494 D HA -0.012 4.752 4.640 0.207 0.000 0.216 494 D C 1.497 177.765 176.300 -0.054 0.000 0.968 494 D CA 0.763 54.730 54.000 -0.053 0.000 0.899 494 D CB -0.188 40.584 40.800 -0.046 0.000 0.907 494 D HN 0.503 nan 8.370 nan 0.000 0.514 495 M N -0.197 119.381 119.600 -0.037 0.000 2.541 495 M HA 0.043 4.647 4.480 0.207 0.000 0.252 495 M C 0.098 176.381 176.300 -0.027 0.000 1.125 495 M CA 0.244 55.529 55.300 -0.025 0.000 1.091 495 M CB 0.835 33.436 32.600 0.002 0.000 1.420 495 M HN -0.179 nan 8.290 nan 0.000 0.486 496 I N 1.433 121.983 120.570 -0.034 0.000 2.294 496 I HA 0.098 4.392 4.170 0.207 0.000 0.295 496 I C 0.849 176.918 176.117 -0.080 0.000 1.098 496 I CA 0.379 61.664 61.300 -0.026 0.000 1.277 496 I CB 0.006 38.000 38.000 -0.010 0.000 1.434 496 I HN 0.252 nan 8.210 nan 0.000 0.498 497 I N 4.887 125.385 120.570 -0.121 0.000 3.136 497 I HA -0.074 4.221 4.170 0.207 0.000 0.262 497 I C 0.996 176.922 176.117 -0.318 0.000 1.132 497 I CA 0.672 61.787 61.300 -0.308 0.000 1.450 497 I CB 0.080 37.785 38.000 -0.490 0.000 1.315 497 I HN 0.355 nan 8.210 nan 0.000 0.460 498 Y N -0.282 120.064 120.300 0.077 0.000 2.481 498 Y HA 0.268 4.942 4.550 0.207 0.000 0.247 498 Y C 0.701 176.689 175.900 0.146 0.000 1.151 498 Y CA -0.898 57.283 58.100 0.134 0.000 1.238 498 Y CB 0.381 38.947 38.460 0.177 0.000 1.179 498 Y HN 0.099 nan 8.280 nan 0.000 0.524 499 C N 1.191 120.629 119.300 0.230 0.000 3.163 499 C HA 0.257 4.841 4.460 0.207 0.000 0.228 499 C C 0.413 175.483 174.990 0.133 0.000 1.593 499 C CA -1.394 57.737 59.018 0.189 0.000 1.489 499 C CB -1.267 26.582 27.740 0.182 0.000 2.294 499 C HN 0.180 nan 8.230 nan 0.000 0.508 500 K N 1.739 122.218 120.400 0.132 0.000 2.363 500 K HA 0.167 4.611 4.320 0.207 0.000 0.289 500 K C 0.437 177.091 176.600 0.091 0.000 1.063 500 K CA 0.335 56.681 56.287 0.098 0.000 0.967 500 K CB 0.437 33.008 32.500 0.118 0.000 0.987 500 K HN 0.459 nan 8.250 nan 0.000 0.473 501 S N 3.959 119.704 115.700 0.075 0.000 2.515 501 S HA 0.153 4.748 4.470 0.207 0.000 0.285 501 S C -0.231 174.422 174.600 0.088 0.000 1.265 501 S CA -0.591 57.657 58.200 0.080 0.000 1.079 501 S CB -0.160 63.078 63.200 0.063 0.000 0.877 501 S HN 0.448 nan 8.310 nan 0.000 0.493 502 V N 3.460 123.442 119.914 0.114 0.000 3.102 502 V HA 0.664 4.908 4.120 0.207 0.000 0.312 502 V C -1.004 175.229 176.094 0.232 0.000 1.135 502 V CA -1.115 61.264 62.300 0.132 0.000 1.022 502 V CB 1.446 33.318 31.823 0.081 0.000 1.056 502 V HN 0.829 nan 8.190 nan 0.000 0.436 503 H N 1.546 120.606 119.070 -0.016 0.000 2.487 503 H HA 0.524 5.204 4.556 0.208 0.000 0.333 503 H C -0.628 174.693 175.328 -0.011 0.000 1.114 503 H CA -1.185 54.849 56.048 -0.022 0.000 1.310 503 H CB 1.129 30.873 29.762 -0.029 0.000 1.462 503 H HN 0.751 nan 8.280 nan 0.000 0.516 504 F N 2.218 122.106 119.950 -0.103 0.000 2.533 504 F HA 0.236 4.889 4.527 0.211 0.000 0.378 504 F C 1.156 176.896 175.800 -0.099 0.000 1.070 504 F CA -0.029 57.885 58.000 -0.144 0.000 1.172 504 F CB 0.374 39.223 39.000 -0.251 0.000 1.085 504 F HN 0.639 nan 8.300 nan 0.000 0.552 505 G N 3.384 111.754 108.800 -0.717 0.000 3.393 505 G HA2 0.463 4.547 3.960 0.207 0.000 0.255 505 G HA3 0.463 4.547 3.960 0.207 0.000 0.255 505 G C 0.373 174.770 174.900 -0.838 0.000 1.097 505 G CA 0.159 44.904 45.100 -0.592 0.000 0.780 505 G HN 1.333 nan 8.290 nan 0.000 0.540 506 G N -0.708 107.021 108.800 -1.786 0.000 2.570 506 G HA2 0.094 4.178 3.960 0.207 0.000 0.686 506 G HA3 0.094 4.178 3.960 0.207 0.000 0.686 506 G C -0.461 173.979 174.900 -0.767 0.000 1.257 506 G CA -1.080 43.258 45.100 -1.271 0.000 0.846 506 G HN 0.181 nan 8.290 nan 0.000 0.627 507 F N 0.510 120.442 119.950 -0.030 0.000 2.284 507 F HA 0.699 5.349 4.527 0.205 0.000 0.297 507 F C 1.873 177.723 175.800 0.083 0.000 1.215 507 F CA 0.591 58.675 58.000 0.139 0.000 1.120 507 F CB 1.593 40.673 39.000 0.134 0.000 1.426 507 F HN 1.172 nan 8.300 nan 0.000 0.514 508 S N -3.110 112.781 115.700 0.318 0.000 1.913 508 S HA 0.159 4.753 4.470 0.207 0.000 0.231 508 S C -0.118 174.568 174.600 0.144 0.000 0.854 508 S CA 0.232 58.535 58.200 0.172 0.000 1.513 508 S CB -0.706 62.561 63.200 0.112 0.000 1.020 508 S HN 0.769 nan 8.310 nan 0.000 0.455 509 S N 2.136 117.936 115.700 0.166 0.000 3.661 509 S HA -0.027 4.567 4.470 0.207 0.000 0.772 509 S C -2.470 172.187 174.600 0.094 0.000 1.194 509 S CA 0.022 58.295 58.200 0.121 0.000 1.148 509 S CB -1.242 62.016 63.200 0.097 0.000 0.564 509 S HN 0.360 nan 8.310 nan 0.000 0.482 510 P HA 0.027 nan 4.420 nan 0.000 0.221 510 P C 0.840 178.175 177.300 0.058 0.000 1.145 510 P CA 1.530 64.669 63.100 0.066 0.000 0.795 510 P CB -0.176 31.560 31.700 0.060 0.000 0.775 511 G N 0.370 109.205 108.800 0.057 0.000 2.346 511 G HA2 0.230 4.314 3.960 0.207 0.000 0.275 511 G HA3 0.230 4.314 3.960 0.207 0.000 0.275 511 G C -0.285 174.643 174.900 0.047 0.000 1.190 511 G CA 0.244 45.373 45.100 0.049 0.000 1.015 511 G HN 0.184 nan 8.290 nan 0.000 0.441 512 T N 1.438 116.017 114.554 0.042 0.000 0.582 512 T HA -0.197 4.277 4.350 0.207 0.000 0.769 512 T C 0.723 175.447 174.700 0.040 0.000 0.992 512 T CA 0.917 63.040 62.100 0.038 0.000 4.053 512 T CB -0.873 68.013 68.868 0.031 0.000 2.289 512 T HN 2.015 nan 8.240 nan 0.000 0.395 513 S N 2.963 118.686 115.700 0.039 0.000 3.115 513 S HA 0.261 4.855 4.470 0.207 0.000 0.379 513 S C 0.970 175.590 174.600 0.032 0.000 1.178 513 S CA 1.544 59.766 58.200 0.037 0.000 0.930 513 S CB -0.539 62.679 63.200 0.031 0.000 0.624 513 S HN 1.951 nan 8.310 nan 0.000 0.434 514 G N 2.530 111.348 108.800 0.030 0.000 2.588 514 G HA2 0.409 4.493 3.960 0.207 0.000 0.281 514 G HA3 0.409 4.493 3.960 0.207 0.000 0.281 514 G C -0.967 173.940 174.900 0.011 0.000 1.223 514 G CA -0.400 44.717 45.100 0.027 0.000 0.871 514 G HN 0.878 nan 8.290 nan 0.000 0.492 515 Q N -0.078 119.741 119.800 0.031 0.000 2.428 515 Q HA 0.482 4.946 4.340 0.207 0.000 0.276 515 Q C 0.301 176.253 176.000 -0.079 0.000 1.059 515 Q CA 0.397 56.202 55.803 0.004 0.000 0.923 515 Q CB 0.660 29.470 28.738 0.120 0.000 1.283 515 Q HN 0.850 nan 8.270 nan 0.000 0.447 516 A N 2.416 125.092 122.820 -0.240 0.000 2.281 516 A HA 0.368 4.812 4.320 0.207 0.000 0.329 516 A C 0.233 177.540 177.584 -0.462 0.000 1.122 516 A CA -0.561 51.192 52.037 -0.473 0.000 0.850 516 A CB 0.113 18.453 19.000 -1.102 0.000 1.207 516 A HN 0.934 nan 8.150 nan 0.000 0.495 517 F N -0.498 119.241 119.950 -0.351 0.000 2.333 517 F HA -0.185 4.465 4.527 0.205 0.000 0.300 517 F C 1.298 177.086 175.800 -0.020 0.000 1.083 517 F CA 1.447 59.377 58.000 -0.117 0.000 1.395 517 F CB -0.931 38.069 39.000 0.000 0.000 1.056 517 F HN 0.567 nan 8.300 nan 0.000 0.529 518 Y N -0.169 119.832 120.300 -0.498 0.000 2.482 518 Y HA 0.431 5.105 4.550 0.206 0.000 0.270 518 Y C 0.216 176.087 175.900 -0.048 0.000 1.152 518 Y CA -1.285 56.670 58.100 -0.242 0.000 1.292 518 Y CB -1.201 37.026 38.460 -0.388 0.000 1.070 518 Y HN 0.112 nan 8.280 nan 0.000 0.528 519 E N 1.917 122.011 120.200 -0.176 0.000 2.248 519 E HA 0.455 4.929 4.350 0.207 0.000 0.272 519 E C -1.094 175.555 176.600 0.082 0.000 1.008 519 E CA -0.807 55.584 56.400 -0.014 0.000 0.856 519 E CB 1.842 31.495 29.700 -0.077 0.000 1.120 519 E HN 0.251 nan 8.360 nan 0.000 0.397 520 M N 2.263 121.937 119.600 0.123 0.000 2.124 520 M HA 0.466 5.070 4.480 0.207 0.000 0.280 520 M C -1.454 174.930 176.300 0.140 0.000 0.954 520 M CA -0.381 55.019 55.300 0.167 0.000 0.958 520 M CB 1.266 33.970 32.600 0.172 0.000 1.611 520 M HN 0.658 nan 8.290 nan 0.000 0.449 521 A N 3.082 125.999 122.820 0.161 0.000 2.287 521 A HA 0.837 5.281 4.320 0.207 0.000 0.273 521 A C -0.509 176.960 177.584 -0.191 0.000 1.091 521 A CA -0.381 51.637 52.037 -0.031 0.000 0.817 521 A CB 0.714 19.709 19.000 -0.007 0.000 1.069 521 A HN 0.791 nan 8.150 nan 0.000 0.492 522 S N -0.842 114.566 115.700 -0.488 0.000 2.548 522 S HA 0.789 5.383 4.470 0.207 0.000 0.286 522 S C -1.385 172.821 174.600 -0.657 0.000 1.098 522 S CA -0.202 57.826 58.200 -0.286 0.000 0.930 522 S CB 0.960 64.195 63.200 0.058 0.000 1.070 522 S HN 0.464 nan 8.310 nan 0.000 0.480 523 F N 0.985 120.935 119.950 0.000 0.000 2.578 523 F HA 0.482 5.131 4.527 0.203 0.000 0.311 523 F C 0.595 175.891 175.800 -0.841 0.000 1.094 523 F CA -0.839 57.007 58.000 -0.257 0.000 0.923 523 F CB 1.708 40.606 39.000 -0.169 0.000 1.230 523 F HN 0.529 nan 8.300 nan 0.000 0.450 524 S N 0.077 115.379 115.700 -0.663 0.000 2.603 524 S HA 0.139 4.733 4.470 0.207 0.000 0.268 524 S C 1.098 175.363 174.600 -0.558 0.000 1.317 524 S CA -0.411 57.232 58.200 -0.928 0.000 1.012 524 S CB 1.000 63.976 63.200 -0.373 0.000 0.926 524 S HN 0.855 nan 8.310 nan 0.000 0.539 525 E N 1.433 121.239 120.200 -0.655 0.000 2.171 525 E HA -0.241 4.233 4.350 0.207 0.000 0.197 525 E C 1.767 178.198 176.600 -0.282 0.000 0.997 525 E CA 1.614 57.667 56.400 -0.579 0.000 0.810 525 E CB -0.571 28.615 29.700 -0.857 0.000 0.738 525 E HN 0.723 nan 8.360 nan 0.000 0.467 526 S N 1.216 116.797 115.700 -0.198 0.000 2.345 526 S HA -0.206 4.388 4.470 0.207 0.000 0.220 526 S C 2.196 176.761 174.600 -0.058 0.000 1.031 526 S CA 1.039 59.194 58.200 -0.076 0.000 0.996 526 S CB -0.451 62.740 63.200 -0.015 0.000 0.882 526 S HN 0.274 nan 8.310 nan 0.000 0.445 527 R N 1.637 122.104 120.500 -0.055 0.000 2.081 527 R HA 0.007 4.471 4.340 0.207 0.000 0.235 527 R C 2.559 178.828 176.300 -0.051 0.000 1.131 527 R CA 1.254 57.351 56.100 -0.005 0.000 0.960 527 R CB -0.815 29.533 30.300 0.080 0.000 0.856 527 R HN 0.511 nan 8.270 nan 0.000 0.436 528 A N 1.053 123.819 122.820 -0.090 0.000 1.908 528 A HA -0.152 4.292 4.320 0.207 0.000 0.218 528 A C 2.165 179.707 177.584 -0.070 0.000 1.181 528 A CA 1.271 53.229 52.037 -0.131 0.000 0.627 528 A CB -0.541 18.379 19.000 -0.133 0.000 0.818 528 A HN 0.352 nan 8.150 nan 0.000 0.445 529 L N -1.340 119.838 121.223 -0.076 0.000 2.201 529 L HA -0.114 4.351 4.340 0.207 0.000 0.212 529 L C 2.742 179.597 176.870 -0.025 0.000 1.105 529 L CA 1.347 56.154 54.840 -0.054 0.000 0.775 529 L CB -0.376 41.654 42.059 -0.048 0.000 0.913 529 L HN 0.469 nan 8.230 nan 0.000 0.440 530 R N 0.626 121.117 120.500 -0.015 0.000 2.062 530 R HA -0.085 4.379 4.340 0.207 0.000 0.226 530 R C 2.261 178.577 176.300 0.026 0.000 1.125 530 R CA 1.060 57.163 56.100 0.006 0.000 0.966 530 R CB -0.064 30.244 30.300 0.013 0.000 0.861 530 R HN 0.299 nan 8.270 nan 0.000 0.433 531 L N 0.812 122.056 121.223 0.035 0.000 2.217 531 L HA -0.110 4.355 4.340 0.207 0.000 0.211 531 L C 2.235 179.193 176.870 0.147 0.000 1.107 531 L CA 0.771 55.672 54.840 0.101 0.000 0.783 531 L CB -0.254 41.806 42.059 0.003 0.000 0.919 531 L HN 0.258 nan 8.230 nan 0.000 0.442 532 L N -0.645 120.647 121.223 0.116 0.000 2.291 532 L HA -0.158 4.307 4.340 0.207 0.000 0.214 532 L C 2.520 179.371 176.870 -0.031 0.000 1.120 532 L CA 0.592 55.444 54.840 0.020 0.000 0.799 532 L CB -0.240 41.762 42.059 -0.093 0.000 0.925 532 L HN 0.269 nan 8.230 nan 0.000 0.446 533 Q N 0.314 120.105 119.800 -0.014 0.000 2.165 533 Q HA -0.111 4.353 4.340 0.207 0.000 0.197 533 Q C 1.946 177.938 176.000 -0.015 0.000 0.952 533 Q CA 1.303 57.090 55.803 -0.025 0.000 0.848 533 Q CB 0.250 28.978 28.738 -0.016 0.000 0.931 533 Q HN 0.445 nan 8.270 nan 0.000 0.470 534 E N -1.073 119.135 120.200 0.013 0.000 2.086 534 E HA 0.016 4.490 4.350 0.207 0.000 0.190 534 E C 1.759 178.374 176.600 0.024 0.000 0.975 534 E CA 1.141 57.557 56.400 0.027 0.000 0.813 534 E CB 0.242 29.976 29.700 0.057 0.000 0.768 534 E HN 0.158 nan 8.360 nan 0.000 0.457 535 S N -0.519 115.194 115.700 0.021 0.000 2.475 535 S HA 0.176 4.770 4.470 0.207 0.000 0.224 535 S C 1.306 175.834 174.600 -0.120 0.000 1.042 535 S CA 0.331 58.502 58.200 -0.047 0.000 0.935 535 S CB 0.485 63.605 63.200 -0.133 0.000 0.801 535 S HN 0.478 nan 8.310 nan 0.000 0.509 536 G N 3.707 112.445 108.800 -0.104 0.000 2.665 536 G HA2 -0.466 3.618 3.960 0.207 0.000 0.326 536 G HA3 -0.466 3.618 3.960 0.207 0.000 0.326 536 G C 0.701 175.510 174.900 -0.152 0.000 1.231 536 G CA 0.802 45.818 45.100 -0.140 0.000 0.992 536 G HN 0.608 nan 8.290 nan 0.000 0.549 537 N N 3.021 121.631 118.700 -0.150 0.000 2.573 537 N HA 0.112 4.976 4.740 0.207 0.000 0.187 537 N C 1.967 177.428 175.510 -0.082 0.000 1.107 537 N CA 2.227 55.217 53.050 -0.099 0.000 0.918 537 N CB -1.005 37.433 38.487 -0.082 0.000 0.966 537 N HN 1.064 nan 8.380 nan 0.000 0.448 538 G N -0.260 108.444 108.800 -0.159 0.000 2.408 538 G HA2 -0.191 3.893 3.960 0.207 0.000 0.217 538 G HA3 -0.191 3.893 3.960 0.207 0.000 0.217 538 G C 1.049 175.688 174.900 -0.434 0.000 1.150 538 G CA 0.214 45.172 45.100 -0.238 0.000 0.776 538 G HN 0.275 nan 8.290 nan 0.000 0.542 539 F N 1.121 120.617 119.950 -0.757 0.000 2.187 539 F HA 0.083 4.739 4.527 0.214 0.000 0.295 539 F C 2.698 178.394 175.800 -0.174 0.000 1.091 539 F CA 0.114 57.694 58.000 -0.700 0.000 1.308 539 F CB -0.467 38.168 39.000 -0.609 0.000 1.030 539 F HN -0.003 nan 8.300 nan 0.000 0.487 540 V N 0.895 120.856 119.914 0.080 0.000 2.233 540 V HA -0.329 3.915 4.120 0.207 0.000 0.247 540 V C 2.551 178.721 176.094 0.126 0.000 1.050 540 V CA 2.245 64.591 62.300 0.077 0.000 1.010 540 V CB -0.647 31.220 31.823 0.072 0.000 0.637 540 V HN 0.217 nan 8.190 nan 0.000 0.444 541 R N -0.879 119.684 120.500 0.105 0.000 2.096 541 R HA -0.237 4.227 4.340 0.207 0.000 0.240 541 R C 2.413 178.818 176.300 0.174 0.000 1.139 541 R CA 1.901 58.070 56.100 0.114 0.000 0.952 541 R CB -0.787 29.571 30.300 0.095 0.000 0.854 541 R HN 0.631 nan 8.270 nan 0.000 0.436 542 H N 1.044 120.213 119.070 0.165 0.000 2.390 542 H HA -0.100 4.579 4.556 0.205 0.000 0.298 542 H C 1.156 176.669 175.328 0.309 0.000 1.106 542 H CA 1.597 57.815 56.048 0.283 0.000 1.297 542 H CB 0.107 30.119 29.762 0.417 0.000 1.375 542 H HN 0.177 nan 8.280 nan 0.000 0.509 543 N N 0.304 119.250 118.700 0.411 0.000 2.463 543 N HA -0.059 4.805 4.740 0.207 0.000 0.181 543 N C 2.090 177.726 175.510 0.211 0.000 1.078 543 N CA 0.417 53.666 53.050 0.332 0.000 0.902 543 N CB 0.110 38.776 38.487 0.299 0.000 0.970 543 N HN 0.182 nan 8.380 nan 0.000 0.451 544 V N 1.048 121.062 119.914 0.166 0.000 2.295 544 V HA -0.213 4.031 4.120 0.207 0.000 0.246 544 V C 2.391 178.644 176.094 0.265 0.000 1.049 544 V CA 2.196 64.600 62.300 0.173 0.000 1.024 544 V CB -0.626 31.256 31.823 0.099 0.000 0.648 544 V HN 0.426 nan 8.190 nan 0.000 0.447 545 S N -1.854 113.936 115.700 0.151 0.000 2.387 545 S HA 0.011 4.605 4.470 0.207 0.000 0.221 545 S C 0.901 175.561 174.600 0.100 0.000 1.041 545 S CA 0.180 58.443 58.200 0.105 0.000 0.959 545 S CB -0.347 62.892 63.200 0.064 0.000 0.843 545 S HN 0.505 nan 8.310 nan 0.000 0.488 546 C N 1.722 121.058 119.300 0.061 0.000 2.399 546 C HA 0.689 5.273 4.460 0.207 0.000 0.348 546 C C 0.281 175.400 174.990 0.216 0.000 1.183 546 C CA -1.269 57.814 59.018 0.108 0.000 2.023 546 C CB 0.483 28.237 27.740 0.024 0.000 2.361 546 C HN 0.520 nan 8.230 nan 0.000 0.521 547 L N 1.742 123.113 121.223 0.246 0.000 2.371 547 L HA 0.383 4.847 4.340 0.207 0.000 0.272 547 L C 0.394 177.478 176.870 0.357 0.000 1.124 547 L CA 0.637 55.647 54.840 0.284 0.000 0.816 547 L CB 0.916 43.130 42.059 0.258 0.000 1.129 547 L HN 0.713 nan 8.230 nan 0.000 0.448 548 S N 2.201 118.134 115.700 0.388 0.000 2.605 548 S HA 0.467 5.061 4.470 0.207 0.000 0.308 548 S C -0.644 174.192 174.600 0.393 0.000 1.113 548 S CA -0.636 57.852 58.200 0.480 0.000 1.049 548 S CB 1.515 65.099 63.200 0.639 0.000 1.001 548 S HN 0.483 nan 8.310 nan 0.000 0.480 549 R N 3.922 124.639 120.500 0.360 0.000 2.294 549 R HA 0.533 4.997 4.340 0.207 0.000 0.319 549 R C -0.743 175.762 176.300 0.342 0.000 0.984 549 R CA -0.439 55.849 56.100 0.313 0.000 0.861 549 R CB 0.291 30.744 30.300 0.255 0.000 1.104 549 R HN 0.432 nan 8.270 nan 0.000 0.451 550 I N 4.870 125.619 120.570 0.300 0.000 2.707 550 I HA 0.439 4.733 4.170 0.207 0.000 0.309 550 I C -0.430 175.791 176.117 0.174 0.000 1.001 550 I CA -0.892 60.511 61.300 0.173 0.000 1.129 550 I CB 1.217 39.311 38.000 0.156 0.000 1.308 550 I HN 0.712 nan 8.210 nan 0.000 0.466 551 Y N 1.556 121.836 120.300 -0.034 0.000 2.552 551 Y HA 0.661 5.333 4.550 0.204 0.000 0.337 551 Y C -3.182 172.455 175.900 -0.438 0.000 1.094 551 Y CA -3.145 54.874 58.100 -0.134 0.000 1.028 551 Y CB 0.505 38.920 38.460 -0.075 0.000 1.321 551 Y HN 0.286 nan 8.280 nan 0.000 0.456 552 P HA 0.094 nan 4.420 nan 0.000 0.266 552 P C -0.142 176.906 177.300 -0.420 0.000 1.186 552 P CA 0.870 63.681 63.100 -0.483 0.000 0.767 552 P CB 0.490 31.907 31.700 -0.473 0.000 0.820 553 A N 2.829 125.319 122.820 -0.550 0.000 2.409 553 A HA 0.371 4.816 4.320 0.207 0.000 0.246 553 A C 1.875 179.259 177.584 -0.334 0.000 1.099 553 A CA 0.505 52.273 52.037 -0.448 0.000 0.789 553 A CB -0.725 17.875 19.000 -0.667 0.000 1.053 553 A HN 0.664 nan 8.150 nan 0.000 0.503 554 G N -0.753 107.974 108.800 -0.122 0.000 2.551 554 G HA2 -0.060 4.024 3.960 0.207 0.000 0.216 554 G HA3 -0.060 4.024 3.960 0.207 0.000 0.216 554 G C 1.091 176.012 174.900 0.035 0.000 1.137 554 G CA 0.722 45.824 45.100 0.003 0.000 0.798 554 G HN 0.951 nan 8.290 nan 0.000 0.536 555 W N 0.890 122.211 121.300 0.034 0.000 2.961 555 W HA 0.252 5.038 4.660 0.211 0.000 0.240 555 W C 0.197 176.732 176.519 0.026 0.000 1.305 555 W CA -0.539 56.823 57.345 0.029 0.000 1.465 555 W CB -0.156 29.313 29.460 0.015 0.000 1.135 555 W HN 0.059 nan 8.180 nan 0.000 0.688 556 R N 2.289 122.587 120.500 -0.337 0.000 4.518 556 R HA 0.048 4.512 4.340 0.207 0.000 0.243 556 R C 1.667 177.918 176.300 -0.081 0.000 1.720 556 R CA 0.500 56.398 56.100 -0.336 0.000 1.526 556 R CB -0.179 29.735 30.300 -0.644 0.000 1.425 556 R HN 0.107 nan 8.270 nan 0.000 0.787 557 T N -2.271 112.316 114.554 0.054 0.000 2.929 557 T HA -0.166 4.308 4.350 0.207 0.000 0.271 557 T C 1.357 176.082 174.700 0.042 0.000 1.085 557 T CA 1.271 63.408 62.100 0.062 0.000 1.125 557 T CB -0.095 68.838 68.868 0.108 0.000 0.874 557 T HN 0.371 nan 8.240 nan 0.000 0.494 558 D N 0.940 121.370 120.400 0.051 0.000 2.363 558 D HA 0.034 4.798 4.640 0.207 0.000 0.226 558 D C 0.640 176.937 176.300 -0.005 0.000 1.020 558 D CA 0.384 54.407 54.000 0.037 0.000 0.892 558 D CB -0.652 40.189 40.800 0.067 0.000 0.900 558 D HN 0.347 nan 8.370 nan 0.000 0.531 559 S N -0.995 114.685 115.700 -0.033 0.000 3.561 559 S HA -0.197 4.397 4.470 0.207 0.000 0.318 559 S C 0.380 174.939 174.600 -0.069 0.000 1.181 559 S CA 0.621 58.788 58.200 -0.055 0.000 0.916 559 S CB -2.215 60.951 63.200 -0.057 0.000 0.966 559 S HN 0.803 nan 8.310 nan 0.000 0.550 560 S N 1.233 116.885 115.700 -0.080 0.000 2.593 560 S HA 0.594 5.188 4.470 0.207 0.000 0.269 560 S C 0.062 174.595 174.600 -0.113 0.000 1.334 560 S CA -0.605 57.548 58.200 -0.077 0.000 1.015 560 S CB 0.752 63.935 63.200 -0.027 0.000 0.912 560 S HN 0.373 nan 8.310 nan 0.000 0.541 561 N N 0.213 118.855 118.700 -0.096 0.000 2.471 561 N HA 0.514 5.378 4.740 0.207 0.000 0.288 561 N C -1.105 174.387 175.510 -0.029 0.000 1.220 561 N CA -0.519 52.468 53.050 -0.104 0.000 0.893 561 N CB 1.041 39.389 38.487 -0.232 0.000 1.256 561 N HN 0.813 nan 8.380 nan 0.000 0.534 562 Y N -1.973 118.218 120.300 -0.181 0.000 2.528 562 Y HA 0.559 5.248 4.550 0.232 0.000 0.335 562 Y C 0.587 176.394 175.900 -0.155 0.000 1.093 562 Y CA -1.447 56.564 58.100 -0.148 0.000 1.134 562 Y CB 0.310 38.671 38.460 -0.164 0.000 1.253 562 Y HN 0.319 nan 8.280 nan 0.000 0.478 563 S N 3.532 119.184 115.700 -0.081 0.000 2.516 563 S HA 0.158 4.752 4.470 0.207 0.000 0.282 563 S C -1.414 173.003 174.600 -0.304 0.000 1.286 563 S CA -1.026 57.058 58.200 -0.192 0.000 1.066 563 S CB 0.313 63.459 63.200 -0.091 0.000 0.884 563 S HN 0.715 nan 8.310 nan 0.000 0.491 564 P HA 0.007 nan 4.420 nan 0.000 0.230 564 P C 1.562 178.333 177.300 -0.882 0.000 1.168 564 P CA 0.361 62.974 63.100 -0.812 0.000 0.793 564 P CB -0.065 30.978 31.700 -1.095 0.000 0.851 565 V N 1.592 121.154 119.914 -0.587 0.000 2.250 565 V HA -0.249 3.995 4.120 0.207 0.000 0.250 565 V C 2.743 178.822 176.094 -0.025 0.000 1.060 565 V CA 2.518 64.747 62.300 -0.119 0.000 1.030 565 V CB -1.497 30.352 31.823 0.043 0.000 0.643 565 V HN 0.167 nan 8.190 nan 0.000 0.445 566 E N -0.412 119.747 120.200 -0.067 0.000 2.267 566 E HA -0.201 4.273 4.350 0.207 0.000 0.197 566 E C 1.981 178.541 176.600 -0.067 0.000 0.998 566 E CA 1.352 57.729 56.400 -0.039 0.000 0.830 566 E CB -0.186 29.491 29.700 -0.039 0.000 0.751 566 E HN 0.450 nan 8.360 nan 0.000 0.491 567 M N -1.276 118.259 119.600 -0.108 0.000 2.160 567 M HA -0.064 4.541 4.480 0.207 0.000 0.264 567 M C 1.863 178.154 176.300 -0.014 0.000 1.073 567 M CA 0.861 56.091 55.300 -0.117 0.000 1.142 567 M CB -1.333 31.204 32.600 -0.104 0.000 1.358 567 M HN 0.228 nan 8.290 nan 0.000 0.422 568 W N 1.941 123.198 121.300 -0.070 0.000 2.338 568 W HA -0.153 4.535 4.660 0.047 0.000 0.304 568 W C 2.010 178.474 176.519 -0.092 0.000 1.212 568 W CA 1.072 58.363 57.345 -0.090 0.000 1.264 568 W CB -1.835 27.557 29.460 -0.113 0.000 1.142 568 W HN 0.359 nan 8.180 nan 0.000 0.512 569 N N -0.552 118.266 118.700 0.198 0.000 2.348 569 N HA -0.098 4.766 4.740 0.207 0.000 0.185 569 N C 1.767 177.353 175.510 0.127 0.000 1.019 569 N CA 1.631 54.783 53.050 0.169 0.000 0.880 569 N CB -0.904 37.672 38.487 0.147 0.000 0.965 569 N HN 0.140 nan 8.380 nan 0.000 0.437 570 G N -1.520 107.257 108.800 -0.039 0.000 3.434 570 G HA2 0.387 4.471 3.960 0.207 0.000 0.258 570 G HA3 0.387 4.471 3.960 0.207 0.000 0.258 570 G C 1.004 175.767 174.900 -0.228 0.000 1.128 570 G CA 0.184 45.163 45.100 -0.201 0.000 0.792 570 G HN 0.387 nan 8.290 nan 0.000 0.539 571 G N -0.764 107.990 108.800 -0.076 0.000 2.212 571 G HA2 -0.346 3.738 3.960 0.207 0.000 0.266 571 G HA3 -0.346 3.738 3.960 0.207 0.000 0.266 571 G C 0.674 175.579 174.900 0.008 0.000 0.978 571 G CA 0.237 45.312 45.100 -0.043 0.000 0.632 571 G HN 0.637 nan 8.290 nan 0.000 0.537 572 C N 2.755 122.022 119.300 -0.054 0.000 2.592 572 C HA 0.337 4.921 4.460 0.207 0.000 0.408 572 C C 2.005 177.131 174.990 0.227 0.000 1.436 572 C CA 0.573 59.625 59.018 0.057 0.000 1.595 572 C CB 0.535 28.249 27.740 -0.044 0.000 2.487 572 C HN 0.660 nan 8.230 nan 0.000 0.610 573 Q N 3.004 122.958 119.800 0.258 0.000 2.259 573 Q HA 0.139 4.603 4.340 0.207 0.000 0.201 573 Q C 0.481 176.678 176.000 0.328 0.000 0.938 573 Q CA 1.202 57.181 55.803 0.293 0.000 0.872 573 Q CB 0.122 29.015 28.738 0.259 0.000 0.971 573 Q HN 0.837 nan 8.270 nan 0.000 0.494 574 I N 2.936 123.686 120.570 0.301 0.000 2.325 574 I HA 0.163 4.457 4.170 0.207 0.000 0.285 574 I C -0.650 175.651 176.117 0.305 0.000 1.128 574 I CA -0.606 60.865 61.300 0.285 0.000 1.261 574 I CB 1.233 39.377 38.000 0.240 0.000 1.529 574 I HN -0.191 nan 8.210 nan 0.000 0.557 575 V N 4.482 124.607 119.914 0.352 0.000 2.326 575 V HA 0.232 4.476 4.120 0.207 0.000 0.249 575 V C 1.073 177.353 176.094 0.309 0.000 1.114 575 V CA -0.413 62.080 62.300 0.322 0.000 1.028 575 V CB 0.431 32.377 31.823 0.206 0.000 1.170 575 V HN 0.674 nan 8.190 nan 0.000 0.494 576 A N 7.394 130.388 122.820 0.289 0.000 2.444 576 A HA 0.572 5.016 4.320 0.207 0.000 0.273 576 A C -0.224 177.426 177.584 0.109 0.000 1.136 576 A CA 0.081 52.244 52.037 0.210 0.000 0.799 576 A CB -0.043 19.116 19.000 0.264 0.000 1.081 576 A HN 0.761 nan 8.150 nan 0.000 0.509 577 L N 2.446 123.616 121.223 -0.088 0.000 2.341 577 L HA 0.356 4.821 4.340 0.207 0.000 0.267 577 L C -0.189 176.663 176.870 -0.031 0.000 1.009 577 L CA -1.065 53.630 54.840 -0.242 0.000 0.819 577 L CB 1.732 43.374 42.059 -0.693 0.000 1.323 577 L HN 0.628 nan 8.230 nan 0.000 0.425 578 N N 1.977 120.646 118.700 -0.052 0.000 2.549 578 N HA 0.041 4.905 4.740 0.207 0.000 0.267 578 N C 0.661 176.157 175.510 -0.024 0.000 1.182 578 N CA 0.048 53.095 53.050 -0.005 0.000 1.019 578 N CB 0.349 38.819 38.487 -0.028 0.000 1.380 578 N HN 0.456 nan 8.380 nan 0.000 0.505 579 F N 1.514 121.320 119.950 -0.239 0.000 2.287 579 F HA -0.190 4.470 4.527 0.222 0.000 0.301 579 F C 2.515 178.211 175.800 -0.174 0.000 1.069 579 F CA 1.111 58.979 58.000 -0.219 0.000 1.372 579 F CB -0.044 38.829 39.000 -0.212 0.000 1.056 579 F HN 0.489 nan 8.300 nan 0.000 0.523 580 Q N -0.164 119.639 119.800 0.006 0.000 2.482 580 Q HA -0.017 4.447 4.340 0.207 0.000 0.209 580 Q C -0.288 175.672 176.000 -0.067 0.000 0.961 580 Q CA 0.769 56.544 55.803 -0.046 0.000 0.945 580 Q CB -0.748 27.942 28.738 -0.080 0.000 1.012 580 Q HN 0.204 nan 8.270 nan 0.000 0.515 581 T N 3.792 118.292 114.554 -0.091 0.000 2.809 581 T HA 0.472 4.946 4.350 0.207 0.000 0.296 581 T C -2.596 172.021 174.700 -0.139 0.000 1.015 581 T CA -1.402 60.635 62.100 -0.105 0.000 0.954 581 T CB 1.801 70.608 68.868 -0.103 0.000 0.950 581 T HN 0.105 nan 8.240 nan 0.000 0.450 582 P HA 0.588 nan 4.420 nan 0.000 0.275 582 P C 0.095 177.279 177.300 -0.192 0.000 1.228 582 P CA 0.198 63.192 63.100 -0.177 0.000 0.786 582 P CB 0.816 32.408 31.700 -0.179 0.000 0.927 583 G N 1.972 110.638 108.800 -0.223 0.000 2.347 583 G HA2 0.140 4.224 3.960 0.207 0.000 0.303 583 G HA3 0.140 4.224 3.960 0.207 0.000 0.303 583 G C -2.771 172.031 174.900 -0.163 0.000 1.481 583 G CA -0.794 44.190 45.100 -0.192 0.000 0.914 583 G HN 0.097 nan 8.290 nan 0.000 0.638 584 P HA -0.108 nan 4.420 nan 0.000 0.217 584 P C 1.494 178.719 177.300 -0.125 0.000 1.151 584 P CA 1.717 64.773 63.100 -0.073 0.000 0.849 584 P CB 0.310 31.996 31.700 -0.023 0.000 0.787 585 E N -1.422 118.691 120.200 -0.146 0.000 2.031 585 E HA -0.134 4.341 4.350 0.207 0.000 0.193 585 E C 1.970 178.468 176.600 -0.169 0.000 0.994 585 E CA 1.238 57.525 56.400 -0.190 0.000 0.800 585 E CB -0.812 28.755 29.700 -0.221 0.000 0.752 585 E HN 0.142 nan 8.360 nan 0.000 0.447 586 M N 0.873 120.356 119.600 -0.195 0.000 2.394 586 M HA -0.093 4.512 4.480 0.207 0.000 0.264 586 M C 0.953 177.203 176.300 -0.084 0.000 1.073 586 M CA 1.063 56.237 55.300 -0.210 0.000 1.111 586 M CB -0.508 31.902 32.600 -0.316 0.000 1.401 586 M HN 0.071 nan 8.290 nan 0.000 0.448 587 D N 0.055 120.410 120.400 -0.075 0.000 2.078 587 D HA -0.106 4.658 4.640 0.207 0.000 0.193 587 D C 2.118 178.433 176.300 0.025 0.000 0.990 587 D CA 1.208 55.201 54.000 -0.011 0.000 0.827 587 D CB -0.156 40.647 40.800 0.006 0.000 0.975 587 D HN 0.138 nan 8.370 nan 0.000 0.451 588 V N 0.583 120.474 119.914 -0.039 0.000 2.594 588 V HA -0.237 4.007 4.120 0.207 0.000 0.253 588 V C 2.047 178.213 176.094 0.120 0.000 1.069 588 V CA 1.128 63.407 62.300 -0.034 0.000 1.082 588 V CB -0.568 31.107 31.823 -0.246 0.000 0.680 588 V HN 0.183 nan 8.190 nan 0.000 0.469 589 Y N 0.343 120.646 120.300 0.005 0.000 2.092 589 Y HA -0.168 4.621 4.550 0.399 0.000 0.282 589 Y C 2.271 178.344 175.900 0.288 0.000 1.126 589 Y CA 1.837 60.031 58.100 0.158 0.000 1.111 589 Y CB -0.142 38.268 38.460 -0.083 0.000 0.987 589 Y HN 0.087 nan 8.280 nan 0.000 0.489 590 L N -0.936 120.478 121.223 0.318 0.000 2.131 590 L HA -0.163 4.301 4.340 0.207 0.000 0.210 590 L C 2.603 179.595 176.870 0.203 0.000 1.092 590 L CA 1.101 56.104 54.840 0.271 0.000 0.759 590 L CB -1.280 40.851 42.059 0.121 0.000 0.903 590 L HN 0.411 nan 8.230 nan 0.000 0.435 591 G N -0.213 108.678 108.800 0.152 0.000 2.446 591 G HA2 -0.348 3.736 3.960 0.207 0.000 0.217 591 G HA3 -0.348 3.736 3.960 0.207 0.000 0.217 591 G C 1.885 176.872 174.900 0.144 0.000 1.168 591 G CA 0.931 46.128 45.100 0.162 0.000 0.771 591 G HN 0.530 nan 8.290 nan 0.000 0.551 592 C N -0.062 119.239 119.300 0.001 0.000 2.429 592 C HA 0.073 4.657 4.460 0.207 0.000 0.277 592 C C 2.436 177.208 174.990 -0.363 0.000 1.262 592 C CA 0.834 59.672 59.018 -0.300 0.000 1.733 592 C CB -1.265 26.046 27.740 -0.716 0.000 2.010 592 C HN 0.285 nan 8.230 nan 0.000 0.483 593 F N 1.166 121.102 119.950 -0.023 0.000 2.811 593 F HA 0.116 4.609 4.527 -0.056 0.000 0.301 593 F C 2.451 178.286 175.800 0.059 0.000 1.151 593 F CA 0.589 58.592 58.000 0.006 0.000 1.412 593 F CB -0.394 38.627 39.000 0.035 0.000 1.113 593 F HN 0.326 nan 8.300 nan 0.000 0.579 594 Q N -0.194 119.719 119.800 0.189 0.000 2.311 594 Q HA -0.068 4.396 4.340 0.207 0.000 0.203 594 Q C 0.614 176.712 176.000 0.164 0.000 0.954 594 Q CA 0.514 56.356 55.803 0.066 0.000 0.885 594 Q CB -0.445 28.174 28.738 -0.199 0.000 0.963 594 Q HN 0.304 nan 8.270 nan 0.000 0.471 595 D N 1.484 122.085 120.400 0.335 0.000 2.378 595 D HA -0.063 4.701 4.640 0.207 0.000 0.238 595 D C 0.298 176.746 176.300 0.247 0.000 1.180 595 D CA 0.306 54.547 54.000 0.401 0.000 0.895 595 D CB 0.340 41.277 40.800 0.228 0.000 1.192 595 D HN 0.036 nan 8.370 nan 0.000 0.438 596 N N 0.905 119.776 118.700 0.286 0.000 2.758 596 N HA -0.187 4.677 4.740 0.207 0.000 0.248 596 N C 0.686 176.295 175.510 0.165 0.000 1.076 596 N CA 1.933 55.041 53.050 0.097 0.000 0.696 596 N CB -1.276 37.144 38.487 -0.111 0.000 0.979 596 N HN 0.749 nan 8.380 nan 0.000 0.550 597 G N -1.264 107.686 108.800 0.250 0.000 2.166 597 G HA2 -0.071 4.013 3.960 0.207 0.000 0.260 597 G HA3 -0.071 4.013 3.960 0.207 0.000 0.260 597 G C 1.341 176.338 174.900 0.162 0.000 0.986 597 G CA 1.015 46.231 45.100 0.194 0.000 0.683 597 G HN 1.843 nan 8.290 nan 0.000 0.527 598 G N -1.379 107.523 108.800 0.170 0.000 2.323 598 G HA2 -0.075 4.009 3.960 0.207 0.000 0.292 598 G HA3 -0.075 4.009 3.960 0.207 0.000 0.292 598 G C 1.589 176.600 174.900 0.185 0.000 1.040 598 G CA 1.451 46.656 45.100 0.174 0.000 0.942 598 G HN 2.345 nan 8.290 nan 0.000 0.506 599 C N -1.513 117.902 119.300 0.192 0.000 2.613 599 C HA 0.626 5.210 4.460 0.207 0.000 0.273 599 C C 2.351 177.496 174.990 0.258 0.000 1.304 599 C CA 0.522 59.685 59.018 0.242 0.000 1.702 599 C CB -0.975 26.909 27.740 0.239 0.000 1.792 599 C HN 2.320 nan 8.230 nan 0.000 0.588 600 G N -0.173 108.730 108.800 0.171 0.000 2.320 600 G HA2 -0.245 3.839 3.960 0.207 0.000 0.242 600 G HA3 -0.245 3.839 3.960 0.207 0.000 0.242 600 G C -0.291 174.532 174.900 -0.127 0.000 1.033 600 G CA 0.594 45.684 45.100 -0.018 0.000 0.620 600 G HN 0.622 nan 8.290 nan 0.000 0.517 601 Y N -0.163 120.168 120.300 0.052 0.000 2.377 601 Y HA 0.655 5.342 4.550 0.228 0.000 0.339 601 Y C 0.041 176.002 175.900 0.103 0.000 1.011 601 Y CA -0.938 57.195 58.100 0.056 0.000 1.093 601 Y CB 2.521 40.825 38.460 -0.259 0.000 1.201 601 Y HN 0.146 nan 8.280 nan 0.000 0.455 602 V N 4.868 124.966 119.914 0.307 0.000 2.488 602 V HA 0.181 4.426 4.120 0.207 0.000 0.293 602 V C -0.769 175.331 176.094 0.009 0.000 1.027 602 V CA -0.887 61.455 62.300 0.070 0.000 0.862 602 V CB 1.680 33.390 31.823 -0.189 0.000 1.008 602 V HN 0.538 nan 8.190 nan 0.000 0.428 603 L N 6.290 127.479 121.223 -0.058 0.000 2.615 603 L HA 0.162 4.626 4.340 0.207 0.000 0.271 603 L C 0.747 177.406 176.870 -0.351 0.000 1.183 603 L CA 0.686 55.313 54.840 -0.355 0.000 0.933 603 L CB -0.117 41.746 42.059 -0.326 0.000 1.199 603 L HN 0.559 nan 8.230 nan 0.000 0.487 604 K N 6.141 126.309 120.400 -0.386 0.000 2.380 604 K HA 0.168 4.612 4.320 0.207 0.000 0.267 604 K C -2.161 174.169 176.600 -0.450 0.000 0.990 604 K CA -1.393 54.656 56.287 -0.398 0.000 0.946 604 K CB -0.155 32.129 32.500 -0.360 0.000 0.937 604 K HN 0.467 nan 8.250 nan 0.000 0.491 605 P HA -0.126 nan 4.420 nan 0.000 0.266 605 P C 0.024 176.939 177.300 -0.642 0.000 1.193 605 P CA 0.308 63.027 63.100 -0.635 0.000 0.770 605 P CB 0.604 31.649 31.700 -1.092 0.000 0.836 606 A N 3.560 126.165 122.820 -0.357 0.000 1.958 606 A HA -0.240 4.204 4.320 0.207 0.000 0.221 606 A C 1.718 179.192 177.584 -0.183 0.000 1.178 606 A CA 2.111 54.014 52.037 -0.222 0.000 0.642 606 A CB -1.762 17.197 19.000 -0.068 0.000 0.816 606 A HN 0.732 nan 8.150 nan 0.000 0.453 607 F N -1.375 118.509 119.950 -0.110 0.000 2.451 607 F HA 0.105 4.758 4.527 0.210 0.000 0.299 607 F C 1.394 177.101 175.800 -0.154 0.000 1.101 607 F CA 0.767 58.725 58.000 -0.069 0.000 1.436 607 F CB -0.502 38.521 39.000 0.038 0.000 1.074 607 F HN 0.092 nan 8.300 nan 0.000 0.553 608 L N -0.000 120.909 121.223 -0.523 0.000 2.554 608 L HA 0.210 4.674 4.340 0.207 0.000 0.225 608 L C 1.688 178.394 176.870 -0.273 0.000 1.104 608 L CA 0.236 54.862 54.840 -0.356 0.000 0.866 608 L CB -0.201 41.569 42.059 -0.481 0.000 1.047 608 L HN 0.043 nan 8.230 nan 0.000 0.468 609 R N -0.632 119.659 120.500 -0.349 0.000 2.427 609 R HA 0.071 4.535 4.340 0.207 0.000 0.262 609 R C -0.197 175.925 176.300 -0.298 0.000 0.943 609 R CA -0.140 55.662 56.100 -0.497 0.000 1.081 609 R CB 0.056 29.930 30.300 -0.711 0.000 1.166 609 R HN 0.005 nan 8.270 nan 0.000 0.534 610 D N 1.593 121.916 120.400 -0.128 0.000 2.396 610 D HA 0.109 4.873 4.640 0.207 0.000 0.225 610 D C -1.427 174.880 176.300 0.012 0.000 1.121 610 D CA -2.627 51.357 54.000 -0.028 0.000 0.853 610 D CB 1.528 42.358 40.800 0.050 0.000 1.043 610 D HN -0.089 nan 8.370 nan 0.000 0.500 611 P HA -0.145 nan 4.420 nan 0.000 0.217 611 P C 0.365 177.702 177.300 0.062 0.000 1.148 611 P CA 0.887 64.018 63.100 0.051 0.000 0.828 611 P CB 0.450 32.184 31.700 0.057 0.000 0.783 612 N N -0.836 117.902 118.700 0.063 0.000 2.251 612 N HA 0.020 4.884 4.740 0.207 0.000 0.217 612 N C 0.543 176.110 175.510 0.094 0.000 1.124 612 N CA 0.207 53.300 53.050 0.072 0.000 0.843 612 N CB 0.095 38.620 38.487 0.065 0.000 1.024 612 N HN 0.128 nan 8.380 nan 0.000 0.501 613 T N 0.531 115.148 114.554 0.104 0.000 2.898 613 T HA 0.093 4.567 4.350 0.207 0.000 0.301 613 T C 1.319 176.090 174.700 0.117 0.000 1.049 613 T CA 0.267 62.458 62.100 0.151 0.000 1.095 613 T CB 0.701 69.669 68.868 0.167 0.000 0.976 613 T HN 0.286 nan 8.240 nan 0.000 0.539 614 T N 2.495 117.139 114.554 0.149 0.000 3.174 614 T HA 0.283 4.757 4.350 0.207 0.000 0.269 614 T C 0.143 174.782 174.700 -0.101 0.000 1.017 614 T CA -0.632 61.514 62.100 0.076 0.000 0.899 614 T CB -0.560 68.403 68.868 0.159 0.000 1.077 614 T HN 0.472 nan 8.240 nan 0.000 0.552 615 F N 3.123 122.787 119.950 -0.477 0.000 2.471 615 F HA 0.519 5.169 4.527 0.205 0.000 0.353 615 F C 0.145 175.657 175.800 -0.481 0.000 1.113 615 F CA -0.655 56.786 58.000 -0.932 0.000 1.262 615 F CB 0.578 38.974 39.000 -1.006 0.000 1.146 615 F HN 0.221 nan 8.300 nan 0.000 0.578 616 N N 3.950 121.751 118.700 -1.498 0.000 2.629 616 N HA -0.010 4.854 4.740 0.207 0.000 0.277 616 N C 0.103 174.977 175.510 -1.061 0.000 1.188 616 N CA 0.135 52.584 53.050 -1.003 0.000 0.835 616 N CB 1.605 39.804 38.487 -0.480 0.000 1.420 616 N HN 0.741 nan 8.380 nan 0.000 0.542 617 S N 2.571 117.676 115.700 -0.991 0.000 2.423 617 S HA -0.096 4.498 4.470 0.207 0.000 0.238 617 S C 1.341 175.793 174.600 -0.246 0.000 1.028 617 S CA 1.237 59.152 58.200 -0.474 0.000 1.000 617 S CB 0.059 63.165 63.200 -0.157 0.000 0.797 617 S HN 0.562 nan 8.310 nan 0.000 0.487 618 R N 0.329 120.690 120.500 -0.232 0.000 2.280 618 R HA 0.358 4.822 4.340 0.207 0.000 0.195 618 R C 0.364 176.596 176.300 -0.114 0.000 0.935 618 R CA 0.745 56.766 56.100 -0.132 0.000 1.033 618 R CB -0.019 30.216 30.300 -0.108 0.000 0.964 618 R HN 0.334 nan 8.270 nan 0.000 0.489 619 A N 1.259 123.982 122.820 -0.162 0.000 3.158 619 A HA 0.355 4.799 4.320 0.207 0.000 0.302 619 A C -0.384 177.119 177.584 -0.135 0.000 1.162 619 A CA -0.583 51.385 52.037 -0.114 0.000 0.824 619 A CB 0.180 19.117 19.000 -0.105 0.000 1.322 619 A HN 0.065 nan 8.150 nan 0.000 0.510 620 L N 1.816 122.998 121.223 -0.069 0.000 2.456 620 L HA 0.330 4.794 4.340 0.207 0.000 0.272 620 L C 1.442 178.358 176.870 0.076 0.000 1.189 620 L CA 0.480 55.343 54.840 0.038 0.000 0.846 620 L CB 1.144 43.379 42.059 0.293 0.000 1.111 620 L HN 0.852 nan 8.230 nan 0.000 0.475 621 T N -0.660 114.040 114.554 0.243 0.000 2.675 621 T HA 0.325 4.799 4.350 0.207 0.000 0.241 621 T C -0.333 174.438 174.700 0.118 0.000 0.949 621 T CA -0.732 61.455 62.100 0.145 0.000 1.077 621 T CB 1.162 70.156 68.868 0.210 0.000 1.797 621 T HN 0.329 nan 8.240 nan 0.000 0.551 622 Q N 0.555 120.346 119.800 -0.015 0.000 2.312 622 Q HA 0.691 5.155 4.340 0.207 0.000 0.263 622 Q C -0.314 175.357 176.000 -0.547 0.000 0.995 622 Q CA -0.283 55.341 55.803 -0.299 0.000 0.853 622 Q CB 1.435 29.996 28.738 -0.295 0.000 1.300 622 Q HN 1.199 nan 8.270 nan 0.000 0.448 623 G N 2.274 110.428 108.800 -1.076 0.000 2.340 623 G HA2 0.237 4.321 3.960 0.207 0.000 0.299 623 G HA3 0.237 4.321 3.960 0.207 0.000 0.299 623 G C -2.609 171.543 174.900 -1.247 0.000 1.291 623 G CA -0.727 43.407 45.100 -1.610 0.000 0.841 623 G HN 0.347 nan 8.290 nan 0.000 0.500 624 P HA 0.004 nan 4.420 nan 0.000 0.225 624 P C 1.341 178.433 177.300 -0.347 0.000 1.148 624 P CA 1.643 64.520 63.100 -0.372 0.000 0.779 624 P CB -0.024 31.612 31.700 -0.106 0.000 0.780 625 W N -2.489 118.558 121.300 -0.422 0.000 2.476 625 W HA 0.050 4.834 4.660 0.206 0.000 0.281 625 W C 0.800 177.149 176.519 -0.283 0.000 1.230 625 W CA -0.247 56.649 57.345 -0.748 0.000 1.287 625 W CB -1.398 27.239 29.460 -1.372 0.000 1.108 625 W HN -0.134 nan 8.180 nan 0.000 0.567 626 W N 4.297 125.299 121.300 -0.497 0.000 2.507 626 W HA 0.396 5.182 4.660 0.210 0.000 0.334 626 W C -0.580 175.804 176.519 -0.226 0.000 1.165 626 W CA -0.417 56.783 57.345 -0.243 0.000 1.460 626 W CB 0.087 29.388 29.460 -0.266 0.000 1.404 626 W HN -0.042 nan 8.180 nan 0.000 0.435 627 R N 6.600 126.874 120.500 -0.376 0.000 2.754 627 R HA 0.151 4.615 4.340 0.207 0.000 0.255 627 R C -2.433 173.647 176.300 -0.365 0.000 1.723 627 R CA -1.402 54.542 56.100 -0.260 0.000 1.596 627 R CB 1.265 31.472 30.300 -0.155 0.000 1.424 627 R HN 0.148 nan 8.270 nan 0.000 0.662 628 P HA -0.027 nan 4.420 nan 0.000 0.264 628 P C -0.458 176.714 177.300 -0.213 0.000 1.193 628 P CA 0.459 63.294 63.100 -0.442 0.000 0.763 628 P CB 1.223 32.648 31.700 -0.458 0.000 0.810 629 E N 2.659 122.749 120.200 -0.183 0.000 2.518 629 E HA 0.526 5.000 4.350 0.207 0.000 0.241 629 E C -0.261 176.364 176.600 0.041 0.000 0.899 629 E CA -0.971 55.428 56.400 -0.001 0.000 0.888 629 E CB 1.495 31.303 29.700 0.180 0.000 1.426 629 E HN 0.404 nan 8.360 nan 0.000 0.401 630 R N 0.926 121.515 120.500 0.148 0.000 2.695 630 R HA 0.259 4.723 4.340 0.207 0.000 0.288 630 R C -1.619 174.799 176.300 0.197 0.000 1.344 630 R CA -0.460 55.727 56.100 0.144 0.000 1.005 630 R CB 0.421 30.765 30.300 0.073 0.000 1.233 630 R HN 0.328 nan 8.270 nan 0.000 0.442 631 L N 3.506 124.910 121.223 0.302 0.000 2.326 631 L HA 0.508 4.972 4.340 0.207 0.000 0.278 631 L C -0.669 176.315 176.870 0.189 0.000 1.092 631 L CA 0.272 55.257 54.840 0.241 0.000 0.810 631 L CB 0.894 43.151 42.059 0.329 0.000 1.153 631 L HN 0.590 nan 8.230 nan 0.000 0.439 632 R N 4.369 124.924 120.500 0.091 0.000 2.451 632 R HA 0.600 5.064 4.340 0.207 0.000 0.307 632 R C -1.624 174.703 176.300 0.046 0.000 0.965 632 R CA -0.723 55.413 56.100 0.059 0.000 0.865 632 R CB 1.843 32.141 30.300 -0.003 0.000 1.174 632 R HN 0.499 nan 8.270 nan 0.000 0.455 633 V N 3.571 123.559 119.914 0.123 0.000 2.409 633 V HA 0.426 4.670 4.120 0.207 0.000 0.291 633 V C 0.250 176.375 176.094 0.053 0.000 1.020 633 V CA -0.997 61.382 62.300 0.132 0.000 0.848 633 V CB 1.717 33.726 31.823 0.309 0.000 0.990 633 V HN 0.533 nan 8.190 nan 0.000 0.430 634 R N 4.481 124.950 120.500 -0.053 0.000 2.230 634 R HA 0.392 4.857 4.340 0.207 0.000 0.337 634 R C -0.569 175.685 176.300 -0.076 0.000 1.063 634 R CA -0.596 55.437 56.100 -0.112 0.000 0.935 634 R CB 0.909 31.126 30.300 -0.139 0.000 1.121 634 R HN 0.529 nan 8.270 nan 0.000 0.486 635 I N 6.712 127.251 120.570 -0.052 0.000 2.357 635 I HA -0.033 4.261 4.170 0.207 0.000 0.300 635 I C 1.636 177.812 176.117 0.099 0.000 1.159 635 I CA 0.234 61.550 61.300 0.028 0.000 1.339 635 I CB -0.324 37.691 38.000 0.024 0.000 1.458 635 I HN 0.508 nan 8.210 nan 0.000 0.577 636 I N 3.491 124.109 120.570 0.081 0.000 2.201 636 I HA -0.081 4.213 4.170 0.207 0.000 0.233 636 I C 0.923 177.226 176.117 0.310 0.000 1.067 636 I CA 0.843 62.242 61.300 0.166 0.000 1.354 636 I CB -0.108 37.964 38.000 0.120 0.000 1.108 636 I HN 0.621 nan 8.210 nan 0.000 0.411 637 S N 0.510 116.417 115.700 0.346 0.000 2.668 637 S HA 0.616 5.210 4.470 0.207 0.000 0.277 637 S C -0.457 174.332 174.600 0.315 0.000 1.170 637 S CA -0.682 57.704 58.200 0.311 0.000 0.994 637 S CB 1.273 64.577 63.200 0.174 0.000 1.051 637 S HN 0.341 nan 8.310 nan 0.000 0.484 638 G N 2.422 111.487 108.800 0.442 0.000 2.507 638 G HA2 0.598 4.682 3.960 0.207 0.000 0.271 638 G HA3 0.598 4.682 3.960 0.207 0.000 0.271 638 G C -0.680 174.277 174.900 0.095 0.000 1.189 638 G CA -0.509 44.805 45.100 0.356 0.000 0.859 638 G HN 0.956 nan 8.290 nan 0.000 0.542 639 Q N 0.294 120.109 119.800 0.024 0.000 2.309 639 Q HA 0.305 4.769 4.340 0.207 0.000 0.273 639 Q C -0.519 175.404 176.000 -0.128 0.000 1.040 639 Q CA -0.864 54.859 55.803 -0.134 0.000 0.834 639 Q CB 1.331 29.956 28.738 -0.189 0.000 1.345 639 Q HN 0.758 nan 8.270 nan 0.000 0.414 640 Q N 1.012 120.688 119.800 -0.207 0.000 2.453 640 Q HA -0.186 4.279 4.340 0.207 0.000 0.294 640 Q C -0.678 175.311 176.000 -0.018 0.000 1.295 640 Q CA 0.231 55.996 55.803 -0.064 0.000 0.853 640 Q CB -1.245 27.468 28.738 -0.042 0.000 1.193 640 Q HN 0.485 nan 8.270 nan 0.000 0.461 641 L N 0.583 121.800 121.223 -0.011 0.000 2.485 641 L HA 0.175 4.639 4.340 0.207 0.000 0.275 641 L C -1.369 175.455 176.870 -0.077 0.000 1.207 641 L CA -0.907 53.912 54.840 -0.036 0.000 0.855 641 L CB -0.472 41.598 42.059 0.019 0.000 1.114 641 L HN 0.021 nan 8.230 nan 0.000 0.485 642 P HA 0.200 nan 4.420 nan 0.000 0.270 642 P C -0.116 177.128 177.300 -0.092 0.000 1.216 642 P CA 0.537 63.494 63.100 -0.238 0.000 0.788 642 P CB 0.403 31.797 31.700 -0.509 0.000 0.883 643 K N -0.636 119.736 120.400 -0.047 0.000 2.612 643 K HA 0.139 4.583 4.320 0.207 0.000 0.177 643 K C 0.666 177.272 176.600 0.011 0.000 1.333 643 K CA 0.331 56.616 56.287 -0.004 0.000 1.120 643 K CB -0.589 31.920 32.500 0.014 0.000 1.121 643 K HN 0.297 nan 8.250 nan 0.000 0.556 644 V N 2.323 122.244 119.914 0.012 0.000 3.573 644 V HA -0.073 4.171 4.120 0.207 0.000 0.270 644 V C 1.752 177.870 176.094 0.040 0.000 1.221 644 V CA 1.560 63.877 62.300 0.028 0.000 1.163 644 V CB -0.467 31.379 31.823 0.037 0.000 0.847 644 V HN 0.754 nan 8.190 nan 0.000 0.468 645 N N 0.463 119.189 118.700 0.043 0.000 2.453 645 N HA -0.162 4.702 4.740 0.207 0.000 0.183 645 N C 1.055 176.592 175.510 0.045 0.000 1.041 645 N CA 0.869 53.953 53.050 0.057 0.000 0.900 645 N CB -0.045 38.482 38.487 0.068 0.000 0.961 645 N HN 0.362 nan 8.380 nan 0.000 0.443 646 K N 0.856 121.277 120.400 0.034 0.000 3.123 646 K HA 0.209 4.653 4.320 0.207 0.000 0.209 646 K C 0.477 177.091 176.600 0.023 0.000 1.132 646 K CA -0.367 55.937 56.287 0.028 0.000 0.992 646 K CB -0.453 32.062 32.500 0.025 0.000 0.773 646 K HN 0.139 nan 8.250 nan 0.000 0.458 647 N N 0.986 119.701 118.700 0.025 0.000 1.643 647 N HA -0.304 4.560 4.740 0.207 0.000 0.123 647 N C -0.288 175.232 175.510 0.016 0.000 0.476 647 N CA 1.692 54.754 53.050 0.021 0.000 0.796 647 N CB -0.028 38.472 38.487 0.021 0.000 0.712 647 N HN 0.097 nan 8.380 nan 0.000 1.360 648 K N 2.845 123.254 120.400 0.014 0.000 2.319 648 K HA 0.018 4.462 4.320 0.207 0.000 0.277 648 K C -0.662 175.944 176.600 0.010 0.000 1.111 648 K CA 0.324 56.618 56.287 0.011 0.000 1.093 648 K CB -0.919 31.587 32.500 0.010 0.000 0.910 648 K HN 0.349 nan 8.250 nan 0.000 0.452 649 N N 1.078 119.783 118.700 0.008 0.000 2.412 649 N HA -0.023 4.841 4.740 0.207 0.000 0.254 649 N C -0.039 175.475 175.510 0.005 0.000 1.232 649 N CA 0.741 53.794 53.050 0.006 0.000 0.880 649 N CB 0.509 38.997 38.487 0.001 0.000 1.076 649 N HN 0.447 nan 8.380 nan 0.000 0.458 650 S N 0.360 116.064 115.700 0.008 0.000 4.189 650 S HA 0.526 5.121 4.470 0.207 0.000 0.273 650 S C -1.421 173.187 174.600 0.013 0.000 1.014 650 S CA -0.618 57.588 58.200 0.009 0.000 1.236 650 S CB 0.519 63.726 63.200 0.013 0.000 1.789 650 S HN 0.359 nan 8.310 nan 0.000 0.553 651 I N 1.305 121.888 120.570 0.021 0.000 2.913 651 I HA 0.491 4.785 4.170 0.207 0.000 0.302 651 I C -1.108 175.035 176.117 0.042 0.000 1.246 651 I CA -0.956 60.362 61.300 0.030 0.000 1.010 651 I CB 2.049 40.066 38.000 0.028 0.000 1.259 651 I HN 0.255 nan 8.210 nan 0.000 0.434 652 V N 1.869 121.814 119.914 0.052 0.000 2.904 652 V HA 0.269 4.513 4.120 0.207 0.000 0.305 652 V C -0.565 175.583 176.094 0.090 0.000 1.067 652 V CA -0.386 61.954 62.300 0.067 0.000 1.044 652 V CB 1.301 33.163 31.823 0.066 0.000 1.050 652 V HN 0.628 nan 8.190 nan 0.000 0.475 653 D N 2.743 123.216 120.400 0.122 0.000 2.434 653 D HA 0.354 5.118 4.640 0.207 0.000 0.275 653 D C -2.711 173.718 176.300 0.214 0.000 1.172 653 D CA -1.263 52.840 54.000 0.173 0.000 0.916 653 D CB 1.475 42.421 40.800 0.244 0.000 1.041 653 D HN 0.320 nan 8.370 nan 0.000 0.501 654 P HA 0.155 nan 4.420 nan 0.000 0.272 654 P C -0.401 177.158 177.300 0.432 0.000 1.223 654 P CA -0.271 63.026 63.100 0.327 0.000 0.784 654 P CB 0.640 32.599 31.700 0.432 0.000 0.923 655 K N -0.227 120.365 120.400 0.321 0.000 2.575 655 K HA 0.451 4.895 4.320 0.207 0.000 0.255 655 K C -1.854 174.702 176.600 -0.073 0.000 0.953 655 K CA -0.850 55.543 56.287 0.177 0.000 0.840 655 K CB 0.853 33.450 32.500 0.162 0.000 1.303 655 K HN 0.016 nan 8.250 nan 0.000 0.438 656 V N 3.979 123.669 119.914 -0.374 0.000 2.370 656 V HA 0.373 4.617 4.120 0.207 0.000 0.279 656 V C -0.245 175.731 176.094 -0.198 0.000 1.029 656 V CA -0.754 61.340 62.300 -0.344 0.000 0.870 656 V CB 0.703 32.178 31.823 -0.581 0.000 0.984 656 V HN 0.635 nan 8.190 nan 0.000 0.451 657 I N 5.463 125.953 120.570 -0.134 0.000 2.336 657 I HA 0.398 4.692 4.170 0.207 0.000 0.292 657 I C -0.080 175.920 176.117 -0.195 0.000 0.991 657 I CA -0.052 61.152 61.300 -0.160 0.000 1.227 657 I CB 1.749 39.702 38.000 -0.079 0.000 1.366 657 I HN 0.324 nan 8.210 nan 0.000 0.466 658 V N 6.634 126.349 119.914 -0.331 0.000 2.384 658 V HA 0.507 4.751 4.120 0.207 0.000 0.287 658 V C -0.224 175.672 176.094 -0.330 0.000 1.020 658 V CA -0.669 61.418 62.300 -0.355 0.000 0.850 658 V CB 1.276 32.910 31.823 -0.316 0.000 0.987 658 V HN 0.821 nan 8.190 nan 0.000 0.436 659 E N 5.256 125.193 120.200 -0.438 0.000 2.293 659 E HA 0.608 5.082 4.350 0.207 0.000 0.270 659 E C -1.547 174.613 176.600 -0.735 0.000 0.879 659 E CA -0.974 55.114 56.400 -0.520 0.000 0.756 659 E CB 2.667 32.105 29.700 -0.437 0.000 1.208 659 E HN 0.343 nan 8.360 nan 0.000 0.428 660 I N 3.267 123.356 120.570 -0.802 0.000 2.315 660 I HA 0.204 4.498 4.170 0.207 0.000 0.291 660 I C -0.255 175.567 176.117 -0.491 0.000 1.006 660 I CA -0.536 60.377 61.300 -0.645 0.000 1.265 660 I CB 0.599 38.194 38.000 -0.675 0.000 1.387 660 I HN 0.576 nan 8.210 nan 0.000 0.475 661 H N 5.045 124.028 119.070 -0.145 0.000 2.504 661 H HA 0.684 5.375 4.556 0.225 0.000 0.322 661 H C 0.436 175.739 175.328 -0.042 0.000 1.055 661 H CA -0.279 55.727 56.048 -0.071 0.000 1.231 661 H CB 2.000 31.744 29.762 -0.030 0.000 1.417 661 H HN 0.861 nan 8.280 nan 0.000 0.472 662 G N 1.378 110.220 108.800 0.070 0.000 2.529 662 G HA2 0.260 4.344 3.960 0.207 0.000 0.238 662 G HA3 0.260 4.344 3.960 0.207 0.000 0.238 662 G C -0.408 174.516 174.900 0.040 0.000 1.207 662 G CA -0.139 44.987 45.100 0.042 0.000 0.928 662 G HN 0.500 nan 8.290 nan 0.000 0.495 663 V N 0.497 120.428 119.914 0.029 0.000 3.139 663 V HA 0.506 4.750 4.120 0.207 0.000 0.307 663 V C 1.962 178.063 176.094 0.011 0.000 1.095 663 V CA 1.031 63.355 62.300 0.039 0.000 1.160 663 V CB 0.301 32.162 31.823 0.064 0.000 1.003 663 V HN 1.838 nan 8.190 nan 0.000 0.489 664 G N 2.445 111.250 108.800 0.009 0.000 2.732 664 G HA2 -0.331 3.753 3.960 0.207 0.000 0.222 664 G HA3 -0.331 3.753 3.960 0.207 0.000 0.222 664 G C 1.499 176.402 174.900 0.004 0.000 1.203 664 G CA 1.499 46.602 45.100 0.004 0.000 0.780 664 G HN 0.879 nan 8.290 nan 0.000 0.621 665 R N 0.267 120.775 120.500 0.014 0.000 2.112 665 R HA -0.101 4.363 4.340 0.207 0.000 0.242 665 R C 2.148 178.440 176.300 -0.015 0.000 1.137 665 R CA 1.663 57.772 56.100 0.016 0.000 0.944 665 R CB -0.450 29.876 30.300 0.042 0.000 0.857 665 R HN 0.300 nan 8.270 nan 0.000 0.435 666 D N -0.053 120.318 120.400 -0.049 0.000 2.371 666 D HA -0.040 4.724 4.640 0.207 0.000 0.221 666 D C 0.124 176.378 176.300 -0.076 0.000 0.986 666 D CA 0.779 54.730 54.000 -0.081 0.000 0.899 666 D CB -0.081 40.631 40.800 -0.147 0.000 0.902 666 D HN 0.063 nan 8.370 nan 0.000 0.530 667 T N 1.260 115.784 114.554 -0.050 0.000 2.961 667 T HA 0.420 4.894 4.350 0.207 0.000 0.270 667 T C 0.527 175.191 174.700 -0.060 0.000 0.926 667 T CA -0.105 61.956 62.100 -0.065 0.000 1.112 667 T CB 0.341 69.195 68.868 -0.025 0.000 0.926 667 T HN 0.089 nan 8.240 nan 0.000 0.612 668 G N 1.149 109.891 108.800 -0.096 0.000 2.818 668 G HA2 0.739 4.823 3.960 0.207 0.000 0.286 668 G HA3 0.739 4.823 3.960 0.207 0.000 0.286 668 G C -1.230 173.645 174.900 -0.042 0.000 1.364 668 G CA -0.674 44.427 45.100 0.002 0.000 0.938 668 G HN 0.550 nan 8.290 nan 0.000 0.490 669 S N -1.301 114.460 115.700 0.103 0.000 2.543 669 S HA 0.736 5.330 4.470 0.207 0.000 0.274 669 S C -1.208 173.396 174.600 0.007 0.000 1.149 669 S CA -0.802 57.416 58.200 0.030 0.000 0.866 669 S CB 1.373 64.522 63.200 -0.084 0.000 1.111 669 S HN 0.744 nan 8.310 nan 0.000 0.457 670 R N 1.450 121.864 120.500 -0.144 0.000 2.831 670 R HA 0.633 5.097 4.340 0.207 0.000 0.266 670 R C -1.354 174.610 176.300 -0.560 0.000 1.051 670 R CA -0.859 54.988 56.100 -0.422 0.000 0.943 670 R CB 1.558 31.348 30.300 -0.851 0.000 1.228 670 R HN 0.892 nan 8.270 nan 0.000 0.467 671 Q N -1.013 118.489 119.800 -0.497 0.000 2.527 671 Q HA 0.381 4.845 4.340 0.207 0.000 0.280 671 Q C -1.031 175.062 176.000 0.154 0.000 0.977 671 Q CA -0.922 54.745 55.803 -0.227 0.000 0.837 671 Q CB 1.729 30.408 28.738 -0.099 0.000 1.454 671 Q HN 0.679 nan 8.270 nan 0.000 0.387 672 T N -1.210 113.454 114.554 0.183 0.000 2.849 672 T HA 0.808 5.282 4.350 0.207 0.000 0.276 672 T C 0.397 175.192 174.700 0.158 0.000 0.971 672 T CA -0.188 62.027 62.100 0.192 0.000 0.949 672 T CB 1.023 69.822 68.868 -0.115 0.000 1.093 672 T HN 0.832 nan 8.240 nan 0.000 0.545 673 A N 0.684 123.644 122.820 0.233 0.000 2.340 673 A HA 0.586 5.030 4.320 0.207 0.000 0.268 673 A C 0.305 178.058 177.584 0.281 0.000 1.100 673 A CA -0.813 51.336 52.037 0.187 0.000 0.803 673 A CB 0.102 19.188 19.000 0.144 0.000 1.043 673 A HN 0.831 nan 8.150 nan 0.000 0.488 674 V N 3.097 123.099 119.914 0.147 0.000 2.585 674 V HA 0.009 4.253 4.120 0.207 0.000 0.296 674 V C 0.186 176.374 176.094 0.157 0.000 1.035 674 V CA 0.057 62.464 62.300 0.178 0.000 1.084 674 V CB 0.430 32.262 31.823 0.015 0.000 0.953 674 V HN 0.575 nan 8.190 nan 0.000 0.483 675 I N 4.464 125.145 120.570 0.186 0.000 2.282 675 I HA 0.096 4.390 4.170 0.207 0.000 0.290 675 I C 0.913 177.041 176.117 0.018 0.000 1.090 675 I CA 0.263 61.556 61.300 -0.012 0.000 1.231 675 I CB 0.601 38.426 38.000 -0.291 0.000 1.434 675 I HN 0.717 nan 8.210 nan 0.000 0.487 676 T N 7.083 121.648 114.554 0.019 0.000 2.866 676 T HA -0.064 4.410 4.350 0.207 0.000 0.293 676 T C 0.835 175.552 174.700 0.028 0.000 1.005 676 T CA 0.313 62.438 62.100 0.041 0.000 1.162 676 T CB -0.374 68.513 68.868 0.031 0.000 0.968 676 T HN 0.656 nan 8.240 nan 0.000 0.530 677 N N 3.601 122.333 118.700 0.053 0.000 2.620 677 N HA -0.220 4.644 4.740 0.207 0.000 0.293 677 N C -0.842 174.683 175.510 0.024 0.000 1.178 677 N CA 0.770 53.845 53.050 0.042 0.000 0.750 677 N CB -0.860 37.648 38.487 0.035 0.000 0.949 677 N HN 0.788 nan 8.380 nan 0.000 0.555 678 N N -0.382 118.335 118.700 0.029 0.000 4.101 678 N HA 0.147 5.011 4.740 0.207 0.000 0.182 678 N C 0.418 175.946 175.510 0.029 0.000 1.306 678 N CA 0.275 53.339 53.050 0.024 0.000 0.883 678 N CB 0.076 38.546 38.487 -0.029 0.000 1.686 678 N HN 0.293 nan 8.380 nan 0.000 0.801 679 G N 0.775 109.622 108.800 0.078 0.000 2.850 679 G HA2 0.010 4.094 3.960 0.207 0.000 0.211 679 G HA3 0.010 4.094 3.960 0.207 0.000 0.211 679 G C 0.915 175.869 174.900 0.090 0.000 1.124 679 G CA -0.009 45.139 45.100 0.081 0.000 0.769 679 G HN 0.445 nan 8.290 nan 0.000 0.535 680 F N 3.018 122.955 119.950 -0.022 0.000 2.098 680 F HA 0.081 4.732 4.527 0.208 0.000 0.294 680 F C 1.431 177.214 175.800 -0.028 0.000 1.107 680 F CA 1.421 59.408 58.000 -0.022 0.000 1.234 680 F CB 0.327 39.312 39.000 -0.024 0.000 1.002 680 F HN 0.229 nan 8.300 nan 0.000 0.472 681 N N 0.247 118.878 118.700 -0.114 0.000 2.553 681 N HA 0.227 5.091 4.740 0.207 0.000 0.298 681 N C -3.029 172.371 175.510 -0.184 0.000 1.596 681 N CA -1.367 51.542 53.050 -0.235 0.000 0.910 681 N CB -0.504 37.927 38.487 -0.093 0.000 1.336 681 N HN 0.160 nan 8.380 nan 0.000 0.497 682 P HA 0.114 nan 4.420 nan 0.000 0.268 682 P C -0.522 176.395 177.300 -0.638 0.000 1.204 682 P CA 0.042 62.827 63.100 -0.525 0.000 0.768 682 P CB 1.275 32.556 31.700 -0.699 0.000 0.842 683 R N 3.007 123.116 120.500 -0.652 0.000 2.534 683 R HA 0.319 4.783 4.340 0.207 0.000 0.301 683 R C 0.052 176.086 176.300 -0.445 0.000 0.961 683 R CA -0.562 55.311 56.100 -0.378 0.000 0.871 683 R CB 1.209 31.406 30.300 -0.171 0.000 1.170 683 R HN 0.582 nan 8.270 nan 0.000 0.446 684 W N 1.041 122.353 121.300 0.019 0.000 3.471 684 W HA 0.097 4.884 4.660 0.211 0.000 0.230 684 W C -0.174 176.328 176.519 -0.028 0.000 1.105 684 W CA 0.082 57.429 57.345 0.002 0.000 1.631 684 W CB 0.399 29.868 29.460 0.016 0.000 0.848 684 W HN 0.614 nan 8.180 nan 0.000 0.766 685 D N 0.799 121.325 120.400 0.211 0.000 2.701 685 D HA -0.211 4.553 4.640 0.207 0.000 0.235 685 D C -0.063 176.241 176.300 0.007 0.000 1.155 685 D CA 1.126 55.179 54.000 0.089 0.000 0.649 685 D CB -1.494 39.344 40.800 0.063 0.000 1.050 685 D HN 0.137 nan 8.370 nan 0.000 0.425 686 M N 0.658 120.226 119.600 -0.054 0.000 2.243 686 M HA 0.212 4.816 4.480 0.207 0.000 0.324 686 M C -0.262 175.717 176.300 -0.535 0.000 1.031 686 M CA -0.536 54.602 55.300 -0.269 0.000 0.949 686 M CB 1.921 34.338 32.600 -0.305 0.000 1.615 686 M HN -0.043 nan 8.290 nan 0.000 0.430 687 E N 3.919 123.838 120.200 -0.469 0.000 2.216 687 E HA 0.453 4.927 4.350 0.207 0.000 0.279 687 E C -1.794 174.482 176.600 -0.539 0.000 0.997 687 E CA -0.424 55.719 56.400 -0.429 0.000 0.817 687 E CB 1.134 30.713 29.700 -0.201 0.000 1.096 687 E HN 0.524 nan 8.360 nan 0.000 0.393 688 F N 1.633 121.526 119.950 -0.095 0.000 2.541 688 F HA 0.444 5.097 4.527 0.209 0.000 0.331 688 F C 0.187 175.837 175.800 -0.250 0.000 1.057 688 F CA -0.825 57.045 58.000 -0.216 0.000 0.975 688 F CB 1.636 40.493 39.000 -0.240 0.000 1.246 688 F HN 0.400 nan 8.300 nan 0.000 0.484 689 E N 1.194 121.249 120.200 -0.242 0.000 2.287 689 E HA 0.441 4.915 4.350 0.207 0.000 0.274 689 E C -2.061 174.324 176.600 -0.358 0.000 0.896 689 E CA -0.380 55.909 56.400 -0.187 0.000 0.788 689 E CB 1.239 30.886 29.700 -0.089 0.000 1.244 689 E HN 0.421 nan 8.360 nan 0.000 0.408 690 F N 1.742 121.721 119.950 0.049 0.000 2.522 690 F HA 0.386 5.043 4.527 0.217 0.000 0.324 690 F C 0.394 176.208 175.800 0.022 0.000 1.077 690 F CA -0.862 57.152 58.000 0.023 0.000 0.944 690 F CB 1.761 40.774 39.000 0.022 0.000 1.175 690 F HN 0.238 nan 8.300 nan 0.000 0.468 691 E N 2.279 122.581 120.200 0.169 0.000 2.145 691 E HA 0.423 4.897 4.350 0.207 0.000 0.270 691 E C -1.581 174.994 176.600 -0.041 0.000 0.906 691 E CA -0.400 56.028 56.400 0.046 0.000 0.761 691 E CB 1.851 31.558 29.700 0.011 0.000 1.116 691 E HN 0.436 nan 8.360 nan 0.000 0.408 692 V N 5.211 125.025 119.914 -0.165 0.000 2.284 692 V HA 0.067 4.311 4.120 0.207 0.000 0.274 692 V C 1.583 177.375 176.094 -0.502 0.000 1.023 692 V CA -0.112 61.961 62.300 -0.378 0.000 0.808 692 V CB 0.672 32.066 31.823 -0.715 0.000 1.035 692 V HN 0.824 nan 8.190 nan 0.000 0.445 693 T N 1.773 116.015 114.554 -0.520 0.000 2.746 693 T HA -0.078 4.396 4.350 0.207 0.000 0.267 693 T C 0.701 174.947 174.700 -0.757 0.000 1.039 693 T CA 1.190 62.770 62.100 -0.866 0.000 1.142 693 T CB -0.073 68.060 68.868 -1.226 0.000 0.866 693 T HN 0.379 nan 8.240 nan 0.000 0.444 694 V N 3.063 122.689 119.914 -0.480 0.000 2.266 694 V HA 0.314 4.558 4.120 0.207 0.000 0.266 694 V C -1.918 173.954 176.094 -0.369 0.000 1.036 694 V CA -1.606 60.515 62.300 -0.298 0.000 0.828 694 V CB 1.114 32.910 31.823 -0.044 0.000 1.081 694 V HN 0.173 nan 8.190 nan 0.000 0.449 695 P HA -0.085 nan 4.420 nan 0.000 0.217 695 P C 1.137 178.152 177.300 -0.475 0.000 1.150 695 P CA 1.089 63.608 63.100 -0.969 0.000 0.832 695 P CB 0.294 31.237 31.700 -1.262 0.000 0.787 696 D N -0.905 119.387 120.400 -0.179 0.000 2.309 696 D HA -0.066 4.698 4.640 0.207 0.000 0.212 696 D C 1.406 177.691 176.300 -0.025 0.000 0.968 696 D CA 0.958 54.950 54.000 -0.013 0.000 0.882 696 D CB -0.088 40.778 40.800 0.110 0.000 0.918 696 D HN 0.277 nan 8.370 nan 0.000 0.503 697 L N -0.196 121.015 121.223 -0.021 0.000 2.728 697 L HA 0.306 4.770 4.340 0.207 0.000 0.238 697 L C 0.734 177.605 176.870 0.001 0.000 1.143 697 L CA -0.310 54.531 54.840 0.002 0.000 0.937 697 L CB 0.433 42.549 42.059 0.095 0.000 1.225 697 L HN -0.170 nan 8.230 nan 0.000 0.507 698 A N 0.793 123.589 122.820 -0.041 0.000 2.295 698 A HA 0.789 5.233 4.320 0.207 0.000 0.318 698 A C -0.785 176.871 177.584 0.121 0.000 1.134 698 A CA -0.207 51.833 52.037 0.004 0.000 0.827 698 A CB 0.926 19.846 19.000 -0.134 0.000 1.136 698 A HN 0.153 nan 8.150 nan 0.000 0.493 699 L N 1.165 122.467 121.223 0.132 0.000 2.464 699 L HA 0.423 4.887 4.340 0.207 0.000 0.266 699 L C -0.795 176.129 176.870 0.090 0.000 0.965 699 L CA -0.372 54.547 54.840 0.132 0.000 0.833 699 L CB 2.225 44.364 42.059 0.133 0.000 1.296 699 L HN 0.398 nan 8.230 nan 0.000 0.405 700 V N 2.696 122.628 119.914 0.030 0.000 2.364 700 V HA 0.465 4.709 4.120 0.207 0.000 0.272 700 V C 0.119 176.104 176.094 -0.182 0.000 1.036 700 V CA -0.511 61.686 62.300 -0.171 0.000 0.880 700 V CB 1.136 32.828 31.823 -0.219 0.000 0.991 700 V HN 0.669 nan 8.190 nan 0.000 0.460 701 R N 4.660 125.002 120.500 -0.264 0.000 2.246 701 R HA 0.511 4.975 4.340 0.207 0.000 0.332 701 R C -1.445 174.676 176.300 -0.298 0.000 0.974 701 R CA -0.481 55.554 56.100 -0.108 0.000 0.837 701 R CB 0.622 31.017 30.300 0.158 0.000 1.145 701 R HN 0.521 nan 8.270 nan 0.000 0.467 702 F N 4.873 124.841 119.950 0.029 0.000 2.391 702 F HA 0.416 5.062 4.527 0.198 0.000 0.359 702 F C 0.461 176.272 175.800 0.019 0.000 1.122 702 F CA -0.550 57.449 58.000 -0.002 0.000 1.120 702 F CB 1.394 40.393 39.000 -0.002 0.000 1.142 702 F HN 0.196 nan 8.300 nan 0.000 0.483 703 M N 4.451 124.117 119.600 0.109 0.000 2.395 703 M HA 0.572 5.177 4.480 0.207 0.000 0.307 703 M C -1.735 174.568 176.300 0.005 0.000 1.091 703 M CA -0.762 54.591 55.300 0.089 0.000 0.919 703 M CB 2.150 34.824 32.600 0.124 0.000 1.662 703 M HN 0.285 nan 8.290 nan 0.000 0.440 704 V N 4.223 124.101 119.914 -0.060 0.000 2.448 704 V HA 0.510 4.754 4.120 0.207 0.000 0.295 704 V C -0.214 175.824 176.094 -0.094 0.000 1.025 704 V CA -0.721 61.528 62.300 -0.085 0.000 0.859 704 V CB 1.752 33.525 31.823 -0.083 0.000 0.988 704 V HN 0.816 nan 8.190 nan 0.000 0.431 705 E N 1.995 122.198 120.200 0.004 0.000 2.281 705 E HA 0.440 4.914 4.350 0.207 0.000 0.262 705 E C -1.315 175.345 176.600 0.100 0.000 0.933 705 E CA -0.766 55.669 56.400 0.059 0.000 0.809 705 E CB 2.169 31.931 29.700 0.105 0.000 1.242 705 E HN 0.685 nan 8.360 nan 0.000 0.418 706 D N 1.434 121.897 120.400 0.105 0.000 2.462 706 D HA 0.074 4.838 4.640 0.207 0.000 0.249 706 D C -1.300 175.075 176.300 0.125 0.000 1.117 706 D CA -0.554 53.516 54.000 0.115 0.000 0.900 706 D CB -0.165 40.679 40.800 0.074 0.000 1.039 706 D HN 0.300 nan 8.370 nan 0.000 0.516 707 Y N 2.938 123.285 120.300 0.078 0.000 2.810 707 Y HA 0.210 4.884 4.550 0.206 0.000 0.332 707 Y C -0.446 175.490 175.900 0.060 0.000 1.243 707 Y CA 0.796 58.938 58.100 0.071 0.000 1.537 707 Y CB 0.412 38.918 38.460 0.077 0.000 1.265 707 Y HN 0.291 nan 8.280 nan 0.000 0.572 708 D N 3.202 123.119 120.400 -0.805 0.000 2.931 708 D HA 0.043 4.807 4.640 0.207 0.000 0.215 708 D C -0.240 175.700 176.300 -0.599 0.000 1.297 708 D CA 0.038 53.678 54.000 -0.599 0.000 0.892 708 D CB 1.940 42.607 40.800 -0.222 0.000 1.642 708 D HN 0.580 nan 8.370 nan 0.000 0.560 709 S N 0.048 115.470 115.700 -0.463 0.000 2.593 709 S HA 0.030 4.624 4.470 0.207 0.000 0.217 709 S C 1.235 175.766 174.600 -0.114 0.000 0.966 709 S CA 0.358 58.425 58.200 -0.222 0.000 0.914 709 S CB 0.329 63.479 63.200 -0.083 0.000 0.776 709 S HN 0.232 nan 8.310 nan 0.000 0.523 710 S N 1.442 117.071 115.700 -0.117 0.000 2.315 710 S HA 0.197 4.791 4.470 0.207 0.000 0.211 710 S C 1.076 175.647 174.600 -0.049 0.000 1.029 710 S CA 0.572 58.735 58.200 -0.062 0.000 0.956 710 S CB -0.304 62.867 63.200 -0.049 0.000 0.918 710 S HN 0.508 nan 8.310 nan 0.000 0.470 711 S N 1.207 116.874 115.700 -0.054 0.000 2.204 711 S HA 0.362 4.957 4.470 0.207 0.000 0.178 711 S C -0.512 174.069 174.600 -0.030 0.000 1.493 711 S CA -0.555 57.627 58.200 -0.029 0.000 1.266 711 S CB -0.696 62.498 63.200 -0.010 0.000 1.232 711 S HN 0.380 nan 8.310 nan 0.000 0.406 712 K N 1.457 121.828 120.400 -0.048 0.000 0.920 712 K HA -0.189 4.255 4.320 0.207 0.000 0.792 712 K C -1.281 175.293 176.600 -0.043 0.000 1.965 712 K CA 0.750 57.018 56.287 -0.032 0.000 1.409 712 K CB -0.716 31.791 32.500 0.011 0.000 2.594 712 K HN 0.599 nan 8.250 nan 0.000 0.329 713 N N 2.960 121.665 118.700 0.008 0.000 2.399 713 N HA 0.104 4.968 4.740 0.207 0.000 0.259 713 N C -0.842 174.716 175.510 0.080 0.000 1.160 713 N CA 0.046 53.125 53.050 0.049 0.000 0.946 713 N CB 0.221 38.784 38.487 0.126 0.000 1.156 713 N HN 0.271 nan 8.380 nan 0.000 0.489 714 D N 0.807 121.249 120.400 0.070 0.000 2.400 714 D HA -0.042 4.722 4.640 0.207 0.000 0.238 714 D C 0.056 176.458 176.300 0.171 0.000 1.157 714 D CA 0.012 54.079 54.000 0.111 0.000 0.889 714 D CB 0.557 41.407 40.800 0.083 0.000 1.199 714 D HN 0.368 nan 8.370 nan 0.000 0.436 715 F N 1.163 121.146 119.950 0.055 0.000 2.427 715 F HA 0.228 4.877 4.527 0.203 0.000 0.352 715 F C 0.741 176.592 175.800 0.086 0.000 1.100 715 F CA -0.240 57.801 58.000 0.070 0.000 1.191 715 F CB 0.386 39.425 39.000 0.064 0.000 1.128 715 F HN 0.251 nan 8.300 nan 0.000 0.533 716 I N 3.556 123.805 120.570 -0.534 0.000 2.899 716 I HA 0.381 4.676 4.170 0.207 0.000 0.257 716 I C 1.088 176.868 176.117 -0.561 0.000 1.115 716 I CA 0.340 61.410 61.300 -0.383 0.000 1.451 716 I CB -0.050 37.828 38.000 -0.203 0.000 1.251 716 I HN 0.707 nan 8.210 nan 0.000 0.456 717 G N 0.538 108.770 108.800 -0.947 0.000 2.466 717 G HA2 0.548 4.632 3.960 0.207 0.000 0.291 717 G HA3 0.548 4.632 3.960 0.207 0.000 0.291 717 G C -1.993 172.707 174.900 -0.334 0.000 1.460 717 G CA -0.322 44.501 45.100 -0.463 0.000 0.791 717 G HN 0.196 nan 8.290 nan 0.000 0.505 718 Q N -1.516 118.323 119.800 0.065 0.000 2.737 718 Q HA 0.848 5.312 4.340 0.207 0.000 0.307 718 Q C -1.049 175.075 176.000 0.207 0.000 0.905 718 Q CA -0.838 55.073 55.803 0.180 0.000 0.753 718 Q CB 1.540 30.476 28.738 0.330 0.000 1.463 718 Q HN 1.340 nan 8.270 nan 0.000 0.455 719 S N -0.554 115.292 115.700 0.245 0.000 2.584 719 S HA 0.637 5.231 4.470 0.207 0.000 0.280 719 S C -1.583 173.210 174.600 0.323 0.000 1.162 719 S CA -0.398 57.951 58.200 0.248 0.000 0.951 719 S CB 1.461 64.788 63.200 0.211 0.000 1.108 719 S HN 0.616 nan 8.310 nan 0.000 0.464 720 T N 5.173 119.889 114.554 0.270 0.000 2.794 720 T HA 0.626 5.101 4.350 0.207 0.000 0.280 720 T C -0.541 174.357 174.700 0.330 0.000 0.987 720 T CA -0.301 61.956 62.100 0.261 0.000 0.993 720 T CB 0.536 69.509 68.868 0.176 0.000 0.939 720 T HN 0.538 nan 8.240 nan 0.000 0.449 721 I N 5.048 125.794 120.570 0.294 0.000 2.447 721 I HA 0.337 4.631 4.170 0.207 0.000 0.287 721 I C -2.496 173.646 176.117 0.042 0.000 1.023 721 I CA -2.807 58.621 61.300 0.214 0.000 1.083 721 I CB 2.408 40.508 38.000 0.166 0.000 1.245 721 I HN 0.310 nan 8.210 nan 0.000 0.434 722 P HA -0.087 nan 4.420 nan 0.000 0.267 722 P C 0.609 177.896 177.300 -0.022 0.000 1.205 722 P CA -0.051 63.034 63.100 -0.025 0.000 0.765 722 P CB 0.618 32.280 31.700 -0.063 0.000 0.828 723 W N 5.313 126.548 121.300 -0.109 0.000 2.283 723 W HA -0.328 4.448 4.660 0.194 0.000 0.335 723 W C 0.911 177.367 176.519 -0.105 0.000 1.313 723 W CA 1.981 59.264 57.345 -0.103 0.000 1.263 723 W CB -0.968 28.439 29.460 -0.088 0.000 1.141 723 W HN 0.403 nan 8.180 nan 0.000 0.468 724 N N 0.370 119.194 118.700 0.207 0.000 2.635 724 N HA -0.095 4.770 4.740 0.207 0.000 0.191 724 N C 1.187 176.682 175.510 -0.025 0.000 1.155 724 N CA 1.314 54.426 53.050 0.103 0.000 0.927 724 N CB -0.104 38.497 38.487 0.191 0.000 0.976 724 N HN 0.074 nan 8.380 nan 0.000 0.448 725 S N 0.216 115.813 115.700 -0.171 0.000 2.539 725 S HA 0.139 4.733 4.470 0.207 0.000 0.221 725 S C 0.347 174.621 174.600 -0.543 0.000 0.987 725 S CA -0.472 57.497 58.200 -0.384 0.000 0.929 725 S CB 0.615 63.462 63.200 -0.587 0.000 0.832 725 S HN 0.133 nan 8.310 nan 0.000 0.492 726 L N 3.232 124.191 121.223 -0.440 0.000 2.367 726 L HA 0.285 4.749 4.340 0.207 0.000 0.275 726 L C -0.108 176.548 176.870 -0.357 0.000 1.129 726 L CA 0.422 55.026 54.840 -0.392 0.000 0.839 726 L CB 0.395 42.177 42.059 -0.462 0.000 1.133 726 L HN -0.063 nan 8.230 nan 0.000 0.453 727 K N 4.366 124.599 120.400 -0.279 0.000 2.138 727 K HA 0.391 4.835 4.320 0.207 0.000 0.263 727 K C -0.570 175.893 176.600 -0.229 0.000 0.965 727 K CA -0.713 55.431 56.287 -0.239 0.000 0.868 727 K CB 1.573 33.962 32.500 -0.186 0.000 1.083 727 K HN 0.622 nan 8.250 nan 0.000 0.443 728 Q N -0.047 119.620 119.800 -0.221 0.000 2.185 728 Q HA 0.447 4.911 4.340 0.207 0.000 0.225 728 Q C 0.569 176.425 176.000 -0.241 0.000 0.983 728 Q CA -0.068 55.597 55.803 -0.230 0.000 0.950 728 Q CB 1.136 29.745 28.738 -0.216 0.000 1.176 728 Q HN 0.843 nan 8.270 nan 0.000 0.510 729 G N -0.509 108.112 108.800 -0.298 0.000 2.498 729 G HA2 -0.290 3.794 3.960 0.207 0.000 0.245 729 G HA3 -0.290 3.794 3.960 0.207 0.000 0.245 729 G C -1.313 173.323 174.900 -0.440 0.000 1.204 729 G CA -0.488 44.390 45.100 -0.369 0.000 0.933 729 G HN 0.479 nan 8.290 nan 0.000 0.574 730 Y N 2.385 122.609 120.300 -0.126 0.000 2.341 730 Y HA 0.722 5.396 4.550 0.207 0.000 0.340 730 Y C 1.184 177.001 175.900 -0.137 0.000 0.997 730 Y CA -0.225 57.796 58.100 -0.132 0.000 1.149 730 Y CB 1.205 39.785 38.460 0.201 0.000 1.171 730 Y HN 0.506 nan 8.280 nan 0.000 0.494 731 R N 1.311 121.724 120.500 -0.146 0.000 2.836 731 R HA 0.455 4.919 4.340 0.207 0.000 0.269 731 R C -1.534 174.696 176.300 -0.117 0.000 1.010 731 R CA -1.417 54.626 56.100 -0.095 0.000 0.930 731 R CB 1.583 31.788 30.300 -0.158 0.000 1.218 731 R HN 0.683 nan 8.270 nan 0.000 0.473 732 H N -0.722 118.320 119.070 -0.046 0.000 2.489 732 H HA 0.448 5.127 4.556 0.205 0.000 0.343 732 H C -0.678 174.535 175.328 -0.193 0.000 1.086 732 H CA -0.475 55.523 56.048 -0.084 0.000 1.198 732 H CB 1.948 31.628 29.762 -0.137 0.000 1.490 732 H HN 0.056 nan 8.280 nan 0.000 0.504 733 V N 4.268 124.085 119.914 -0.162 0.000 2.333 733 V HA 0.114 4.358 4.120 0.207 0.000 0.274 733 V C -0.380 175.635 176.094 -0.131 0.000 1.028 733 V CA -0.739 61.449 62.300 -0.186 0.000 0.851 733 V CB 0.216 31.779 31.823 -0.433 0.000 1.000 733 V HN 0.813 nan 8.190 nan 0.000 0.456 734 H N 4.668 123.741 119.070 0.005 0.000 2.800 734 H HA 0.399 5.078 4.556 0.205 0.000 0.291 734 H C -0.059 175.299 175.328 0.049 0.000 1.076 734 H CA -0.272 55.795 56.048 0.033 0.000 1.452 734 H CB 0.411 30.183 29.762 0.018 0.000 1.461 734 H HN 0.512 nan 8.280 nan 0.000 0.488 735 L N 5.077 126.390 121.223 0.150 0.000 2.361 735 L HA 0.143 4.607 4.340 0.207 0.000 0.278 735 L C 0.032 176.984 176.870 0.137 0.000 1.113 735 L CA -0.158 54.782 54.840 0.166 0.000 0.849 735 L CB 0.217 42.391 42.059 0.192 0.000 1.155 735 L HN 0.406 nan 8.230 nan 0.000 0.452 736 L N 2.270 123.533 121.223 0.067 0.000 2.421 736 L HA 0.401 4.866 4.340 0.207 0.000 0.263 736 L C 0.905 177.651 176.870 -0.206 0.000 1.122 736 L CA -0.488 54.315 54.840 -0.063 0.000 0.804 736 L CB 1.334 43.408 42.059 0.025 0.000 1.150 736 L HN 0.729 nan 8.230 nan 0.000 0.457 737 S N 0.155 115.624 115.700 -0.385 0.000 2.632 737 S HA 0.172 4.766 4.470 0.207 0.000 0.267 737 S C 0.793 175.492 174.600 0.165 0.000 1.193 737 S CA -0.559 57.476 58.200 -0.275 0.000 1.003 737 S CB 0.751 63.793 63.200 -0.264 0.000 1.073 737 S HN 0.611 nan 8.310 nan 0.000 0.553 738 K N 0.899 121.444 120.400 0.243 0.000 2.283 738 K HA -0.001 4.444 4.320 0.207 0.000 0.202 738 K C 1.046 177.616 176.600 -0.050 0.000 1.048 738 K CA 1.101 57.405 56.287 0.028 0.000 0.948 738 K CB -0.269 32.218 32.500 -0.022 0.000 0.742 738 K HN 0.707 nan 8.250 nan 0.000 0.458 739 N N -1.114 117.579 118.700 -0.012 0.000 2.236 739 N HA 0.042 4.907 4.740 0.207 0.000 0.196 739 N C 0.845 176.340 175.510 -0.026 0.000 1.114 739 N CA 0.805 53.838 53.050 -0.028 0.000 0.859 739 N CB 1.046 39.525 38.487 -0.012 0.000 0.982 739 N HN 0.199 nan 8.380 nan 0.000 0.493 740 G N 0.680 109.468 108.800 -0.021 0.000 2.176 740 G HA2 -0.238 3.846 3.960 0.207 0.000 0.253 740 G HA3 -0.238 3.846 3.960 0.207 0.000 0.253 740 G C -0.954 173.929 174.900 -0.028 0.000 0.979 740 G CA 0.045 45.137 45.100 -0.014 0.000 0.641 740 G HN 0.412 nan 8.290 nan 0.000 0.530 741 D N 1.084 121.454 120.400 -0.049 0.000 2.336 741 D HA 0.407 5.171 4.640 0.207 0.000 0.249 741 D C 0.676 176.911 176.300 -0.109 0.000 1.213 741 D CA 0.012 53.980 54.000 -0.053 0.000 0.870 741 D CB 0.922 41.703 40.800 -0.031 0.000 1.076 741 D HN 0.490 nan 8.370 nan 0.000 0.483 742 Q N 2.156 121.920 119.800 -0.060 0.000 2.262 742 Q HA -0.069 4.395 4.340 0.207 0.000 0.298 742 Q C -0.286 175.707 176.000 -0.012 0.000 1.083 742 Q CA 0.230 56.010 55.803 -0.040 0.000 0.962 742 Q CB 0.239 28.980 28.738 0.006 0.000 1.104 742 Q HN 0.506 nan 8.270 nan 0.000 0.376 743 H N 5.246 124.361 119.070 0.074 0.000 2.948 743 H HA -0.074 4.610 4.556 0.212 0.000 0.351 743 H C -1.107 174.259 175.328 0.063 0.000 1.079 743 H CA -0.478 55.609 56.048 0.065 0.000 1.407 743 H CB 0.463 30.259 29.762 0.057 0.000 1.373 743 H HN 0.670 nan 8.280 nan 0.000 0.605 744 P HA -0.215 nan 4.420 nan 0.000 0.216 744 P C 0.378 177.743 177.300 0.108 0.000 1.157 744 P CA 2.226 65.399 63.100 0.121 0.000 0.880 744 P CB 0.334 32.094 31.700 0.100 0.000 0.791 745 S N -3.293 112.470 115.700 0.104 0.000 3.022 745 S HA 0.551 5.145 4.470 0.207 0.000 0.247 745 S C 0.079 174.706 174.600 0.045 0.000 0.845 745 S CA -0.459 57.784 58.200 0.072 0.000 1.104 745 S CB -0.378 62.848 63.200 0.044 0.000 1.228 745 S HN 0.301 nan 8.310 nan 0.000 0.532 746 A N 1.957 124.825 122.820 0.080 0.000 2.276 746 A HA 0.776 5.220 4.320 0.207 0.000 0.300 746 A C 0.413 178.016 177.584 0.032 0.000 1.235 746 A CA -0.186 51.877 52.037 0.044 0.000 0.867 746 A CB 0.311 19.333 19.000 0.037 0.000 1.137 746 A HN 0.779 nan 8.150 nan 0.000 0.527 747 T N -0.120 114.426 114.554 -0.013 0.000 2.812 747 T HA 0.723 5.197 4.350 0.207 0.000 0.294 747 T C -0.766 173.951 174.700 0.027 0.000 1.159 747 T CA -0.752 61.318 62.100 -0.051 0.000 1.008 747 T CB 1.120 69.885 68.868 -0.172 0.000 1.289 747 T HN 0.420 nan 8.240 nan 0.000 0.514 748 L N 1.546 122.773 121.223 0.006 0.000 2.372 748 L HA 0.558 5.023 4.340 0.207 0.000 0.274 748 L C -1.192 175.671 176.870 -0.011 0.000 0.988 748 L CA -0.925 53.939 54.840 0.039 0.000 0.833 748 L CB 1.668 43.711 42.059 -0.027 0.000 1.236 748 L HN 0.656 nan 8.230 nan 0.000 0.410 749 F N 5.451 125.301 119.950 -0.166 0.000 2.427 749 F HA 0.583 5.234 4.527 0.207 0.000 0.352 749 F C -0.068 175.625 175.800 -0.177 0.000 1.100 749 F CA -0.439 57.321 58.000 -0.400 0.000 1.191 749 F CB 1.014 39.757 39.000 -0.428 0.000 1.128 749 F HN 0.158 nan 8.300 nan 0.000 0.533 750 V N 2.940 122.391 119.914 -0.771 0.000 3.181 750 V HA 0.599 4.843 4.120 0.207 0.000 0.308 750 V C -1.486 174.194 176.094 -0.689 0.000 1.214 750 V CA -1.291 60.668 62.300 -0.568 0.000 1.053 750 V CB 1.878 33.514 31.823 -0.311 0.000 1.069 750 V HN 0.789 nan 8.190 nan 0.000 0.441 751 K N 1.852 121.963 120.400 -0.481 0.000 2.483 751 K HA 0.704 5.149 4.320 0.207 0.000 0.256 751 K C -1.471 174.926 176.600 -0.338 0.000 0.961 751 K CA -0.658 55.302 56.287 -0.544 0.000 0.873 751 K CB 1.432 33.524 32.500 -0.679 0.000 1.107 751 K HN 0.787 nan 8.250 nan 0.000 0.432 752 I N 2.118 122.505 120.570 -0.305 0.000 2.428 752 I HA 0.251 4.545 4.170 0.207 0.000 0.296 752 I C -0.036 175.953 176.117 -0.213 0.000 0.985 752 I CA -0.359 60.819 61.300 -0.203 0.000 1.260 752 I CB 1.903 39.791 38.000 -0.187 0.000 1.389 752 I HN 0.508 nan 8.210 nan 0.000 0.484 753 S N 6.525 122.131 115.700 -0.157 0.000 2.546 753 S HA 0.716 5.310 4.470 0.207 0.000 0.272 753 S C -1.098 173.443 174.600 -0.098 0.000 1.140 753 S CA -0.525 57.592 58.200 -0.138 0.000 0.920 753 S CB 0.954 64.086 63.200 -0.114 0.000 1.083 753 S HN 0.452 nan 8.310 nan 0.000 0.476 754 I N 4.437 124.952 120.570 -0.092 0.000 2.468 754 I HA 0.411 4.705 4.170 0.207 0.000 0.285 754 I C -0.596 175.531 176.117 0.017 0.000 1.039 754 I CA -0.573 60.712 61.300 -0.025 0.000 1.074 754 I CB 1.833 39.776 38.000 -0.096 0.000 1.228 754 I HN 0.512 nan 8.210 nan 0.000 0.436 755 Q N 3.875 123.707 119.800 0.054 0.000 2.359 755 Q HA 0.523 4.987 4.340 0.207 0.000 0.275 755 Q C -1.213 174.820 176.000 0.054 0.000 1.082 755 Q CA -0.842 54.984 55.803 0.039 0.000 0.849 755 Q CB 2.621 31.374 28.738 0.025 0.000 1.377 755 Q HN 0.493 nan 8.270 nan 0.000 0.452 756 D N 0.000 120.421 120.400 0.035 0.000 6.856 756 D HA 0.000 4.764 4.640 0.207 0.000 0.175 756 D CA 0.000 54.015 54.000 0.025 0.000 0.868 756 D CB 0.000 40.812 40.800 0.019 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683