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 2vsk_1_A DATA FIRST_RESID 188 DATA SEQUENCE IcLQKTTSTI LKPRLISXXX XXXXXEGVcI TDPLLAVDNG FFAYSHLEKI DATA SEQUENCE GScTRGIAKQ RIIGVGEVLD RGDKVPSMFM TNVWTPPNPS TIHHcSSTYH DATA SEQUENCE EDFYYTLcAV SHVGDPILNS TSWTESLSLI RLAVRPXXXX XDYNQKYIAI DATA SEQUENCE TKVERGKYDK VMPYGPSGIK QGDTLYFPAV GFLPRTEFQY NDSNcPIIHc DATA SEQUENCE KYSKAENcRL SMGVNSKSHY ILRSGLLKYN LSLXXXIILQ FIEIADNRLT DATA SEQUENCE IGSPSKIYNS LGQPVFYQAS YSWDTMIKLG DVDTVDPLRV QWRNNSVISR DATA SEQUENCE PGQSQcPRFN VcPEVcWEGT YNDAFLIDRL NWVSAGVYLN SNQTAENPVF DATA SEQUENCE AVFKDNEILY QVPLAEDDTN AQKTITDcFL LENVIWcISL VEIYDTGDSV DATA SEQUENCE IRPKLFAVKI PAQcSE 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 188 I HA 0.000 nan 4.170 nan 0.000 0.288 188 I C 0.000 176.117 176.117 0.001 0.000 1.063 188 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 188 I CB 0.000 38.004 38.000 0.007 0.000 1.214 189 c N 7.433 126.019 118.600 -0.023 0.000 2.419 189 c HA 0.142 4.712 4.570 -0.000 0.000 0.398 189 c C 1.359 175.500 174.090 0.084 0.000 1.498 189 c CA 0.461 56.754 56.329 -0.059 0.000 1.494 189 c CB -1.039 41.251 42.510 -0.367 0.000 2.485 189 c HN 0.700 nan 8.230 nan 0.000 0.608 190 L N 3.734 124.990 121.223 0.055 0.000 2.966 190 L HA 0.248 4.588 4.340 -0.000 0.000 0.262 190 L C 0.422 177.340 176.870 0.080 0.000 1.165 190 L CA 0.096 54.984 54.840 0.079 0.000 0.978 190 L CB -0.250 41.835 42.059 0.044 0.000 1.337 190 L HN 0.613 nan 8.230 nan 0.000 0.563 191 Q N 1.591 121.428 119.800 0.062 0.000 2.282 191 Q HA 0.259 4.599 4.340 -0.000 0.000 0.260 191 Q C -0.191 175.868 176.000 0.097 0.000 0.964 191 Q CA -0.362 55.472 55.803 0.051 0.000 0.880 191 Q CB 1.599 30.341 28.738 0.007 0.000 1.286 191 Q HN -0.057 nan 8.270 nan 0.000 0.445 192 K N 1.513 121.971 120.400 0.098 0.000 2.527 192 K HA 0.164 4.484 4.320 -0.000 0.000 0.278 192 K C -0.940 175.707 176.600 0.078 0.000 0.981 192 K CA 0.681 57.036 56.287 0.113 0.000 1.009 192 K CB 0.251 32.795 32.500 0.074 0.000 0.895 192 K HN 0.663 nan 8.250 nan 0.000 0.493 193 T N 1.653 116.266 114.554 0.098 0.000 3.128 193 T HA 0.106 4.456 4.350 -0.000 0.000 0.363 193 T C 0.211 174.949 174.700 0.062 0.000 1.610 193 T CA -0.322 61.802 62.100 0.039 0.000 1.126 193 T CB 0.946 69.793 68.868 -0.035 0.000 1.416 193 T HN 0.720 nan 8.240 nan 0.000 0.480 194 T N 0.767 115.344 114.554 0.038 0.000 3.081 194 T HA 0.268 4.618 4.350 -0.000 0.000 0.250 194 T C 1.038 175.754 174.700 0.026 0.000 1.100 194 T CA -0.094 62.032 62.100 0.044 0.000 1.038 194 T CB -0.080 68.807 68.868 0.033 0.000 0.962 194 T HN 0.565 nan 8.240 nan 0.000 0.516 195 S N 3.269 118.969 115.700 -0.000 0.000 2.558 195 S HA 0.077 4.547 4.470 -0.000 0.000 0.297 195 S C 1.134 175.732 174.600 -0.003 0.000 1.283 195 S CA 0.571 58.760 58.200 -0.019 0.000 1.044 195 S CB 0.225 63.389 63.200 -0.059 0.000 0.789 195 S HN 0.747 nan 8.310 nan 0.000 0.500 196 T N -0.139 114.414 114.554 -0.002 0.000 3.591 196 T HA 0.279 4.629 4.350 -0.000 0.000 0.232 196 T C 1.323 176.023 174.700 -0.000 0.000 1.116 196 T CA -0.508 61.601 62.100 0.016 0.000 1.063 196 T CB -1.009 67.868 68.868 0.015 0.000 1.227 196 T HN 0.624 nan 8.240 nan 0.000 0.685 197 I N -1.354 119.201 120.570 -0.024 0.000 2.439 197 I HA 0.207 4.377 4.170 -0.000 0.000 0.251 197 I C 0.582 176.689 176.117 -0.016 0.000 1.139 197 I CA 0.390 61.650 61.300 -0.067 0.000 1.438 197 I CB -0.273 37.605 38.000 -0.205 0.000 1.085 197 I HN 0.279 nan 8.210 nan 0.000 0.427 198 L N 3.111 124.377 121.223 0.072 0.000 2.361 198 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 198 L C -0.015 176.863 176.870 0.014 0.000 1.113 198 L CA 0.291 55.181 54.840 0.083 0.000 0.849 198 L CB 0.529 42.712 42.059 0.206 0.000 1.155 198 L HN 0.233 nan 8.230 nan 0.000 0.452 199 K N 4.613 124.987 120.400 -0.043 0.000 2.842 199 K HA 0.338 4.658 4.320 -0.000 0.000 0.176 199 K C -2.529 174.050 176.600 -0.036 0.000 1.080 199 K CA -1.667 54.602 56.287 -0.030 0.000 0.954 199 K CB 0.635 33.118 32.500 -0.028 0.000 1.203 199 K HN 0.253 nan 8.250 nan 0.000 0.611 200 P HA 0.042 nan 4.420 nan 0.000 0.265 200 P C -0.627 176.745 177.300 0.120 0.000 1.193 200 P CA -0.033 63.066 63.100 -0.003 0.000 0.765 200 P CB 0.609 32.295 31.700 -0.023 0.000 0.823 201 R N 1.978 122.579 120.500 0.168 0.000 2.476 201 R HA 0.367 4.707 4.340 -0.000 0.000 0.305 201 R C -0.643 175.683 176.300 0.044 0.000 0.965 201 R CA -1.174 54.998 56.100 0.121 0.000 0.867 201 R CB 1.201 31.575 30.300 0.122 0.000 1.176 201 R HN 0.341 nan 8.270 nan 0.000 0.447 202 L N 6.266 127.435 121.223 -0.090 0.000 2.530 202 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 202 L C 0.429 177.105 176.870 -0.325 0.000 1.141 202 L CA 0.664 55.230 54.840 -0.456 0.000 0.905 202 L CB 0.259 42.081 42.059 -0.395 0.000 1.202 202 L HN 0.721 nan 8.230 nan 0.000 0.473 203 I N 2.606 122.964 120.570 -0.353 0.000 3.736 203 I HA 0.419 4.589 4.170 -0.000 0.000 0.338 203 I C 0.473 176.429 176.117 -0.269 0.000 1.558 203 I CA 0.045 61.199 61.300 -0.244 0.000 1.147 203 I CB -0.584 37.307 38.000 -0.182 0.000 1.275 203 I HN 0.759 nan 8.210 nan 0.000 0.454 214 G N 2.393 111.164 108.800 -0.048 0.000 4.699 214 G HA2 0.525 4.485 3.960 -0.000 0.000 0.308 214 G HA3 0.525 4.485 3.960 -0.000 0.000 0.308 214 G C -0.728 174.133 174.900 -0.064 0.000 1.399 214 G CA 0.017 45.083 45.100 -0.057 0.000 1.221 214 G HN 0.053 nan 8.290 nan 0.000 0.596 215 V N -0.158 119.710 119.914 -0.077 0.000 2.960 215 V HA 0.677 4.797 4.120 -0.000 0.000 0.315 215 V C -0.490 175.538 176.094 -0.110 0.000 1.087 215 V CA -0.872 61.380 62.300 -0.081 0.000 0.982 215 V CB 2.435 34.215 31.823 -0.072 0.000 1.039 215 V HN 0.414 nan 8.190 nan 0.000 0.437 216 c N 5.383 123.917 118.600 -0.110 0.000 2.364 216 c HA 0.611 5.181 4.570 -0.000 0.000 0.324 216 c C -0.736 173.272 174.090 -0.137 0.000 1.234 216 c CA -0.737 55.516 56.329 -0.127 0.000 1.417 216 c CB -0.093 42.349 42.510 -0.113 0.000 2.101 216 c HN 0.682 nan 8.230 nan 0.000 0.466 217 I N 5.821 126.287 120.570 -0.175 0.000 2.371 217 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 217 I C 0.780 176.812 176.117 -0.140 0.000 1.028 217 I CA 0.842 61.983 61.300 -0.265 0.000 1.345 217 I CB 0.982 38.758 38.000 -0.373 0.000 1.407 217 I HN 0.879 nan 8.210 nan 0.000 0.501 218 T N 3.798 118.292 114.554 -0.099 0.000 2.681 218 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 218 T C -0.646 174.055 174.700 0.002 0.000 1.157 218 T CA -0.254 61.831 62.100 -0.026 0.000 1.025 218 T CB 1.178 70.040 68.868 -0.009 0.000 1.441 218 T HN 0.678 nan 8.240 nan 0.000 0.504 219 D N 1.097 121.506 120.400 0.015 0.000 2.739 219 D HA -0.082 4.558 4.640 -0.000 0.000 0.240 219 D C -2.587 173.703 176.300 -0.016 0.000 1.114 219 D CA 0.134 54.142 54.000 0.013 0.000 0.695 219 D CB -0.374 40.431 40.800 0.008 0.000 1.078 219 D HN 0.363 nan 8.370 nan 0.000 0.434 220 P HA 0.354 nan 4.420 nan 0.000 0.278 220 P C -0.181 177.065 177.300 -0.089 0.000 1.238 220 P CA -0.617 62.440 63.100 -0.072 0.000 0.794 220 P CB 1.189 32.897 31.700 0.014 0.000 0.955 221 L N 3.294 124.426 121.223 -0.152 0.000 2.385 221 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 221 L C -1.506 175.380 176.870 0.028 0.000 0.990 221 L CA -1.111 53.691 54.840 -0.064 0.000 0.821 221 L CB 1.738 43.764 42.059 -0.055 0.000 1.279 221 L HN 0.215 nan 8.230 nan 0.000 0.412 222 L N 4.955 126.234 121.223 0.092 0.000 2.436 222 L HA 0.916 5.256 4.340 -0.000 0.000 0.268 222 L C -1.140 175.813 176.870 0.138 0.000 0.974 222 L CA -0.053 54.883 54.840 0.161 0.000 0.826 222 L CB 1.892 44.057 42.059 0.177 0.000 1.291 222 L HN 0.696 nan 8.230 nan 0.000 0.406 223 A N 3.890 126.783 122.820 0.121 0.000 2.413 223 A HA 0.927 5.247 4.320 -0.000 0.000 0.307 223 A C -1.599 176.118 177.584 0.223 0.000 1.087 223 A CA -0.580 51.550 52.037 0.155 0.000 0.750 223 A CB 2.103 21.142 19.000 0.066 0.000 1.296 223 A HN 0.614 nan 8.150 nan 0.000 0.423 224 V N 2.375 122.512 119.914 0.371 0.000 2.498 224 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 224 V C -1.397 174.941 176.094 0.406 0.000 1.015 224 V CA -0.606 61.922 62.300 0.380 0.000 0.867 224 V CB 1.562 33.569 31.823 0.307 0.000 1.025 224 V HN 0.892 nan 8.190 nan 0.000 0.441 225 D N 3.696 124.344 120.400 0.413 0.000 2.440 225 D HA 0.367 5.007 4.640 -0.000 0.000 0.239 225 D C 0.634 176.936 176.300 0.004 0.000 1.084 225 D CA -0.159 53.922 54.000 0.135 0.000 0.843 225 D CB 1.431 42.121 40.800 -0.184 0.000 1.097 225 D HN 0.729 nan 8.370 nan 0.000 0.531 226 N N 1.571 120.302 118.700 0.053 0.000 2.853 226 N HA -0.304 4.436 4.740 -0.000 0.000 0.239 226 N C 1.028 176.548 175.510 0.017 0.000 0.967 226 N CA 1.043 54.120 53.050 0.046 0.000 0.973 226 N CB -0.423 38.072 38.487 0.013 0.000 1.104 226 N HN 0.623 nan 8.380 nan 0.000 0.602 227 G N -2.141 106.639 108.800 -0.034 0.000 3.859 227 G HA2 0.086 4.046 3.960 -0.000 0.000 0.220 227 G HA3 0.086 4.046 3.960 -0.000 0.000 0.220 227 G C -0.254 174.345 174.900 -0.503 0.000 0.892 227 G CA -0.314 44.586 45.100 -0.334 0.000 0.858 227 G HN 0.215 nan 8.290 nan 0.000 0.625 228 F N 0.497 120.390 119.950 -0.095 0.000 2.598 228 F HA 0.835 5.362 4.527 -0.000 0.000 0.327 228 F C -0.115 175.789 175.800 0.173 0.000 1.057 228 F CA -1.552 56.438 58.000 -0.016 0.000 0.957 228 F CB 1.861 40.846 39.000 -0.025 0.000 1.278 228 F HN 0.107 nan 8.300 nan 0.000 0.484 229 F N 0.220 120.337 119.950 0.279 0.000 2.599 229 F HA 0.959 5.485 4.527 -0.000 0.000 0.311 229 F C -1.056 174.669 175.800 -0.126 0.000 1.076 229 F CA -1.570 56.471 58.000 0.069 0.000 0.937 229 F CB 0.937 39.950 39.000 0.021 0.000 1.282 229 F HN 0.606 nan 8.300 nan 0.000 0.460 230 A N 2.096 124.810 122.820 -0.176 0.000 2.322 230 A HA 0.871 5.191 4.320 -0.000 0.000 0.327 230 A C -2.033 175.692 177.584 0.235 0.000 1.134 230 A CA -0.860 51.018 52.037 -0.264 0.000 0.831 230 A CB 1.417 19.904 19.000 -0.855 0.000 1.288 230 A HN 1.375 nan 8.150 nan 0.000 0.472 231 Y N -0.103 120.237 120.300 0.068 0.000 2.573 231 Y HA 0.541 5.091 4.550 -0.000 0.000 0.328 231 Y C -0.785 175.151 175.900 0.060 0.000 1.170 231 Y CA 0.017 58.173 58.100 0.094 0.000 1.078 231 Y CB 1.001 39.551 38.460 0.151 0.000 1.341 231 Y HN 1.096 nan 8.280 nan 0.000 0.459 232 S N 3.568 118.882 115.700 -0.644 0.000 2.607 232 S HA 0.728 5.198 4.470 -0.000 0.000 0.273 232 S C -1.828 172.209 174.600 -0.938 0.000 1.148 232 S CA -0.165 57.622 58.200 -0.689 0.000 0.833 232 S CB 1.377 64.442 63.200 -0.224 0.000 1.130 232 S HN 1.115 nan 8.310 nan 0.000 0.470 233 H N 0.537 119.307 119.070 -0.500 0.000 2.933 233 H HA 0.765 5.321 4.556 -0.000 0.000 0.310 233 H C -2.084 173.167 175.328 -0.128 0.000 1.351 233 H CA -0.983 54.897 56.048 -0.281 0.000 1.137 233 H CB 0.953 30.599 29.762 -0.193 0.000 1.853 233 H HN 0.539 nan 8.280 nan 0.000 0.539 234 L N 1.166 122.536 121.223 0.246 0.000 2.386 234 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 234 L C -0.459 176.464 176.870 0.089 0.000 0.993 234 L CA -0.385 54.565 54.840 0.183 0.000 0.819 234 L CB 1.940 44.019 42.059 0.034 0.000 1.294 234 L HN 0.820 nan 8.230 nan 0.000 0.414 235 E N 4.022 124.280 120.200 0.097 0.000 2.146 235 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 235 E C -1.119 175.465 176.600 -0.026 0.000 0.989 235 E CA -0.453 55.934 56.400 -0.022 0.000 0.799 235 E CB 0.808 30.534 29.700 0.044 0.000 1.088 235 E HN 0.517 nan 8.360 nan 0.000 0.397 236 K N 4.118 124.487 120.400 -0.052 0.000 2.259 236 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 236 K C -0.387 176.187 176.600 -0.044 0.000 0.936 236 K CA -0.765 55.498 56.287 -0.040 0.000 0.810 236 K CB 1.696 34.172 32.500 -0.039 0.000 1.143 236 K HN 0.516 nan 8.250 nan 0.000 0.427 237 I N 3.539 124.089 120.570 -0.034 0.000 2.311 237 I HA 0.108 4.278 4.170 -0.000 0.000 0.297 237 I C 0.961 177.057 176.117 -0.035 0.000 1.131 237 I CA 0.460 61.739 61.300 -0.034 0.000 1.289 237 I CB -0.619 37.366 38.000 -0.026 0.000 1.446 237 I HN 0.999 nan 8.210 nan 0.000 0.524 238 G N 4.998 113.771 108.800 -0.046 0.000 2.513 238 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 238 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 238 G C -0.009 174.860 174.900 -0.052 0.000 1.176 238 G CA -0.216 44.856 45.100 -0.047 0.000 0.967 238 G HN 0.816 nan 8.290 nan 0.000 0.587 239 S N -0.411 115.265 115.700 -0.039 0.000 2.599 239 S HA 0.132 4.602 4.470 -0.000 0.000 0.303 239 S C 1.524 176.104 174.600 -0.033 0.000 1.267 239 S CA 0.573 58.753 58.200 -0.034 0.000 1.055 239 S CB 0.717 63.908 63.200 -0.015 0.000 0.790 239 S HN 1.523 nan 8.310 nan 0.000 0.500 240 c N 2.768 121.346 118.600 -0.035 0.000 2.422 240 c HA -0.035 4.535 4.570 -0.000 0.000 0.286 240 c C 2.860 176.949 174.090 -0.002 0.000 1.412 240 c CA 0.960 57.274 56.329 -0.025 0.000 1.786 240 c CB -2.133 40.369 42.510 -0.014 0.000 1.835 240 c HN 1.098 nan 8.230 nan 0.000 0.533 241 T N -1.923 112.633 114.554 0.005 0.000 3.045 241 T HA 0.087 4.437 4.350 -0.000 0.000 0.239 241 T C 1.849 176.559 174.700 0.018 0.000 1.008 241 T CA 0.470 62.581 62.100 0.017 0.000 1.143 241 T CB -0.084 68.796 68.868 0.020 0.000 0.894 241 T HN 0.423 nan 8.240 nan 0.000 0.451 242 R N 0.655 121.161 120.500 0.010 0.000 2.221 242 R HA 0.425 4.765 4.340 -0.000 0.000 0.195 242 R C 1.523 177.825 176.300 0.003 0.000 0.956 242 R CA 0.353 56.459 56.100 0.011 0.000 1.064 242 R CB -0.185 30.122 30.300 0.011 0.000 1.049 242 R HN 0.497 nan 8.270 nan 0.000 0.534 243 G N 1.556 110.352 108.800 -0.006 0.000 2.469 243 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.229 243 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.229 243 G C -0.137 174.756 174.900 -0.012 0.000 1.222 243 G CA -0.133 44.959 45.100 -0.013 0.000 0.861 243 G HN 0.071 nan 8.290 nan 0.000 0.538 244 I N 1.326 121.888 120.570 -0.013 0.000 2.683 244 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 244 I C 1.243 177.349 176.117 -0.017 0.000 1.175 244 I CA 0.589 61.882 61.300 -0.013 0.000 1.429 244 I CB 0.853 38.844 38.000 -0.014 0.000 1.371 244 I HN 0.573 nan 8.210 nan 0.000 0.569 245 A N 7.745 130.555 122.820 -0.017 0.000 2.395 245 A HA 0.187 4.507 4.320 -0.000 0.000 0.286 245 A C 1.257 178.826 177.584 -0.025 0.000 1.193 245 A CA -0.345 51.679 52.037 -0.022 0.000 0.852 245 A CB 0.018 19.002 19.000 -0.027 0.000 1.118 245 A HN 0.792 nan 8.150 nan 0.000 0.524 246 K N 1.053 121.440 120.400 -0.021 0.000 1.974 246 K HA -0.057 4.263 4.320 -0.000 0.000 0.211 246 K C 0.405 176.990 176.600 -0.025 0.000 1.039 246 K CA 1.549 57.824 56.287 -0.020 0.000 0.947 246 K CB -0.062 32.429 32.500 -0.015 0.000 0.735 246 K HN 0.989 nan 8.250 nan 0.000 0.441 247 Q N 0.533 120.327 119.800 -0.010 0.000 2.313 247 Q HA 0.336 4.676 4.340 -0.000 0.000 0.255 247 Q C -1.203 174.791 176.000 -0.010 0.000 0.944 247 Q CA -0.898 54.888 55.803 -0.029 0.000 0.881 247 Q CB 1.656 30.376 28.738 -0.031 0.000 1.375 247 Q HN -0.096 nan 8.270 nan 0.000 0.422 248 R N 3.105 123.562 120.500 -0.072 0.000 2.438 248 R HA 0.583 4.923 4.340 -0.000 0.000 0.287 248 R C -0.657 175.562 176.300 -0.136 0.000 1.077 248 R CA -0.103 55.950 56.100 -0.079 0.000 1.034 248 R CB 0.564 30.803 30.300 -0.101 0.000 0.993 248 R HN 0.839 nan 8.270 nan 0.000 0.459 249 I N 1.755 122.225 120.570 -0.168 0.000 2.892 249 I HA 0.623 4.793 4.170 -0.000 0.000 0.306 249 I C -1.171 174.916 176.117 -0.050 0.000 1.078 249 I CA -1.156 60.051 61.300 -0.155 0.000 1.032 249 I CB 1.973 39.836 38.000 -0.228 0.000 1.229 249 I HN 0.608 nan 8.210 nan 0.000 0.435 250 I N 4.238 124.878 120.570 0.116 0.000 2.586 250 I HA 0.663 4.833 4.170 -0.000 0.000 0.288 250 I C -0.208 176.053 176.117 0.241 0.000 1.147 250 I CA -0.324 61.099 61.300 0.205 0.000 1.047 250 I CB 1.892 40.111 38.000 0.365 0.000 1.244 250 I HN 0.895 nan 8.210 nan 0.000 0.429 251 G N 4.503 113.444 108.800 0.236 0.000 2.694 251 G HA2 0.830 4.790 3.960 -0.000 0.000 0.290 251 G HA3 0.830 4.790 3.960 -0.000 0.000 0.290 251 G C -1.373 173.614 174.900 0.144 0.000 1.386 251 G CA -0.698 44.523 45.100 0.202 0.000 0.872 251 G HN 0.595 nan 8.290 nan 0.000 0.475 252 V N -2.374 117.545 119.914 0.008 0.000 3.159 252 V HA 1.077 5.197 4.120 -0.000 0.000 0.308 252 V C 0.128 175.939 176.094 -0.473 0.000 1.190 252 V CA 0.232 62.405 62.300 -0.212 0.000 1.037 252 V CB 1.532 33.315 31.823 -0.067 0.000 1.060 252 V HN 2.250 nan 8.190 nan 0.000 0.437 253 G N 1.127 109.328 108.800 -0.997 0.000 2.341 253 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 253 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 253 G C -1.780 172.610 174.900 -0.850 0.000 1.274 253 G CA -0.572 44.039 45.100 -0.816 0.000 0.853 253 G HN 0.896 nan 8.290 nan 0.000 0.493 254 E N -0.793 119.248 120.200 -0.264 0.000 2.207 254 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 254 E C -0.944 175.806 176.600 0.250 0.000 0.927 254 E CA -0.768 55.560 56.400 -0.120 0.000 0.799 254 E CB 2.900 32.457 29.700 -0.239 0.000 1.172 254 E HN 0.187 nan 8.360 nan 0.000 0.404 255 V N 4.537 124.480 119.914 0.048 0.000 2.304 255 V HA 0.277 4.397 4.120 -0.000 0.000 0.269 255 V C -0.261 175.739 176.094 -0.157 0.000 1.036 255 V CA -0.340 61.969 62.300 0.015 0.000 0.840 255 V CB 0.125 31.844 31.823 -0.173 0.000 1.036 255 V HN 0.405 nan 8.190 nan 0.000 0.466 256 L N 4.793 125.986 121.223 -0.051 0.000 2.356 256 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 256 L C -0.495 176.298 176.870 -0.129 0.000 0.996 256 L CA -0.950 53.751 54.840 -0.232 0.000 0.822 256 L CB 2.215 43.885 42.059 -0.648 0.000 1.256 256 L HN 0.600 nan 8.230 nan 0.000 0.413 257 D N 1.563 121.852 120.400 -0.185 0.000 2.302 257 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 257 D C 0.230 176.452 176.300 -0.130 0.000 1.094 257 D CA -0.483 53.424 54.000 -0.155 0.000 0.897 257 D CB 1.746 42.452 40.800 -0.157 0.000 1.200 257 D HN 0.309 nan 8.370 nan 0.000 0.429 258 R N 1.233 121.686 120.500 -0.078 0.000 1.752 258 R HA 0.545 4.885 4.340 -0.000 0.000 0.123 258 R C 1.927 178.197 176.300 -0.050 0.000 1.996 258 R CA 0.375 56.437 56.100 -0.064 0.000 1.800 258 R CB -0.639 29.649 30.300 -0.020 0.000 1.356 258 R HN 0.570 nan 8.270 nan 0.000 0.507 259 G N -0.357 108.426 108.800 -0.028 0.000 2.743 259 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.206 259 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.206 259 G C 0.201 175.099 174.900 -0.003 0.000 1.115 259 G CA 0.016 45.107 45.100 -0.016 0.000 0.782 259 G HN 0.277 nan 8.290 nan 0.000 0.524 260 D N 1.202 121.600 120.400 -0.002 0.000 2.340 260 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 260 D C 0.690 177.006 176.300 0.027 0.000 1.039 260 D CA 0.158 54.168 54.000 0.016 0.000 0.866 260 D CB 0.126 40.934 40.800 0.014 0.000 0.913 260 D HN 0.335 nan 8.370 nan 0.000 0.523 261 K N -0.455 119.941 120.400 -0.007 0.000 3.160 261 K HA -0.149 4.171 4.320 -0.000 0.000 0.280 261 K C -0.345 176.201 176.600 -0.089 0.000 1.154 261 K CA 0.142 56.422 56.287 -0.012 0.000 0.822 261 K CB -1.884 30.666 32.500 0.083 0.000 1.239 261 K HN 0.086 nan 8.250 nan 0.000 0.489 262 V N 1.394 121.214 119.914 -0.157 0.000 2.439 262 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 262 V C -1.760 174.083 176.094 -0.418 0.000 1.039 262 V CA -1.827 60.235 62.300 -0.397 0.000 0.913 262 V CB 1.516 33.233 31.823 -0.177 0.000 0.983 262 V HN -0.007 nan 8.190 nan 0.000 0.460 263 P HA 0.350 nan 4.420 nan 0.000 0.273 263 P C -0.678 176.521 177.300 -0.168 0.000 1.250 263 P CA -0.119 62.781 63.100 -0.334 0.000 0.793 263 P CB 0.646 32.145 31.700 -0.334 0.000 1.011 264 S N -0.778 114.919 115.700 -0.005 0.000 2.588 264 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 264 S C -0.894 173.695 174.600 -0.019 0.000 1.157 264 S CA -0.716 57.467 58.200 -0.028 0.000 0.824 264 S CB 0.875 64.046 63.200 -0.047 0.000 1.126 264 S HN 0.550 nan 8.310 nan 0.000 0.464 265 M N 1.880 121.250 119.600 -0.384 0.000 2.146 265 M HA 0.603 5.083 4.480 -0.000 0.000 0.357 265 M C -1.847 174.129 176.300 -0.539 0.000 1.261 265 M CA 0.341 55.394 55.300 -0.412 0.000 1.106 265 M CB -0.215 32.049 32.600 -0.560 0.000 1.612 265 M HN 0.523 nan 8.290 nan 0.000 0.470 266 F N 4.873 124.944 119.950 0.202 0.000 2.622 266 F HA 0.389 4.916 4.527 -0.000 0.000 0.338 266 F C -0.180 175.747 175.800 0.211 0.000 1.334 266 F CA -0.808 57.280 58.000 0.146 0.000 1.179 266 F CB 0.839 39.863 39.000 0.041 0.000 1.471 266 F HN 0.600 nan 8.300 nan 0.000 0.576 267 M N 1.551 121.368 119.600 0.363 0.000 2.255 267 M HA -0.061 4.419 4.480 -0.000 0.000 0.356 267 M C 1.484 177.829 176.300 0.075 0.000 1.338 267 M CA 0.980 56.410 55.300 0.215 0.000 0.962 267 M CB 0.619 33.301 32.600 0.136 0.000 1.877 267 M HN 0.696 nan 8.290 nan 0.000 0.463 268 T N 0.186 114.729 114.554 -0.019 0.000 3.056 268 T HA 0.132 4.482 4.350 -0.000 0.000 0.241 268 T C 0.507 175.200 174.700 -0.012 0.000 1.006 268 T CA 0.002 62.092 62.100 -0.016 0.000 1.115 268 T CB 0.311 69.149 68.868 -0.050 0.000 0.939 268 T HN 0.571 nan 8.240 nan 0.000 0.462 269 N N -0.134 118.559 118.700 -0.012 0.000 2.260 269 N HA 0.594 5.334 4.740 -0.000 0.000 0.293 269 N C -2.023 173.523 175.510 0.060 0.000 1.058 269 N CA -0.566 52.490 53.050 0.010 0.000 0.824 269 N CB 2.529 41.001 38.487 -0.025 0.000 1.551 269 N HN 0.142 nan 8.380 nan 0.000 0.475 270 V N 2.400 122.373 119.914 0.098 0.000 2.888 270 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 270 V C -1.509 174.710 176.094 0.208 0.000 1.114 270 V CA -0.749 61.634 62.300 0.138 0.000 0.940 270 V CB 2.069 33.944 31.823 0.087 0.000 1.021 270 V HN 0.766 nan 8.190 nan 0.000 0.426 271 W N 3.003 124.317 121.300 0.024 0.000 2.839 271 W HA 0.724 5.384 4.660 0.000 0.000 0.334 271 W C -0.647 175.884 176.519 0.019 0.000 1.064 271 W CA -0.225 57.137 57.345 0.028 0.000 1.236 271 W CB 2.203 31.695 29.460 0.052 0.000 1.405 271 W HN 0.520 nan 8.180 nan 0.000 0.478 272 T N 7.898 121.913 114.554 -0.899 0.000 2.772 272 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 272 T C -2.468 171.327 174.700 -1.507 0.000 0.994 272 T CA -1.222 60.320 62.100 -0.930 0.000 0.951 272 T CB 1.246 69.825 68.868 -0.482 0.000 0.933 272 T HN 0.134 nan 8.240 nan 0.000 0.447 273 P HA 0.201 nan 4.420 nan 0.000 0.272 273 P C -1.720 175.313 177.300 -0.445 0.000 1.230 273 P CA -1.505 61.022 63.100 -0.955 0.000 0.788 273 P CB 0.300 31.740 31.700 -0.432 0.000 0.949 274 P HA -0.087 nan 4.420 nan 0.000 0.225 274 P C 0.077 177.311 177.300 -0.110 0.000 1.156 274 P CA 1.325 64.330 63.100 -0.159 0.000 0.787 274 P CB 0.478 32.116 31.700 -0.103 0.000 0.802 275 N N 0.062 118.706 118.700 -0.094 0.000 2.410 275 N HA 0.171 4.911 4.740 -0.000 0.000 0.287 275 N C -2.405 173.058 175.510 -0.077 0.000 1.044 275 N CA -1.800 51.211 53.050 -0.065 0.000 0.881 275 N CB 2.523 40.996 38.487 -0.023 0.000 1.405 275 N HN -0.173 nan 8.380 nan 0.000 0.490 276 P HA 0.173 nan 4.420 nan 0.000 0.255 276 P C 0.401 177.640 177.300 -0.102 0.000 1.248 276 P CA 0.146 63.188 63.100 -0.097 0.000 0.807 276 P CB 0.444 32.093 31.700 -0.084 0.000 1.150 277 S N -0.194 115.463 115.700 -0.072 0.000 2.436 277 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 277 S C 1.720 176.261 174.600 -0.098 0.000 1.014 277 S CA 1.634 59.801 58.200 -0.056 0.000 0.950 277 S CB -0.760 62.438 63.200 -0.003 0.000 0.784 277 S HN 0.423 nan 8.310 nan 0.000 0.504 278 T N -1.195 113.307 114.554 -0.086 0.000 3.044 278 T HA 0.395 4.745 4.350 -0.000 0.000 0.260 278 T C 0.360 175.023 174.700 -0.062 0.000 1.019 278 T CA -0.300 61.837 62.100 0.061 0.000 0.921 278 T CB -0.046 68.923 68.868 0.169 0.000 1.053 278 T HN 0.049 nan 8.240 nan 0.000 0.533 279 I N 3.107 123.497 120.570 -0.300 0.000 2.428 279 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 279 I C -0.003 175.807 176.117 -0.512 0.000 0.985 279 I CA -0.545 60.660 61.300 -0.159 0.000 1.260 279 I CB 0.879 38.892 38.000 0.022 0.000 1.389 279 I HN 0.422 nan 8.210 nan 0.000 0.484 280 H N 4.899 123.990 119.070 0.035 0.000 3.037 280 H HA 0.272 4.828 4.556 -0.000 0.000 0.355 280 H C -0.599 174.704 175.328 -0.043 0.000 1.263 280 H CA -0.776 55.199 56.048 -0.122 0.000 1.129 280 H CB 1.634 31.244 29.762 -0.254 0.000 1.861 280 H HN 0.570 nan 8.280 nan 0.000 0.546 281 H N -0.921 118.275 119.070 0.212 0.000 2.626 281 H HA -0.147 4.410 4.556 0.000 0.000 0.317 281 H C 0.067 175.480 175.328 0.143 0.000 1.140 281 H CA 0.319 56.468 56.048 0.168 0.000 1.134 281 H CB -2.136 27.758 29.762 0.219 0.000 1.486 281 H HN 0.502 nan 8.280 nan 0.000 0.417 282 c N 0.175 118.889 118.600 0.191 0.000 2.700 282 c HA 0.504 5.074 4.570 -0.000 0.000 0.397 282 c C 1.382 175.578 174.090 0.176 0.000 1.301 282 c CA -0.012 56.411 56.329 0.156 0.000 2.219 282 c CB 1.402 43.985 42.510 0.122 0.000 2.699 282 c HN 0.704 nan 8.230 nan 0.000 0.669 283 S N 0.126 115.952 115.700 0.211 0.000 2.533 283 S HA 0.685 5.155 4.470 -0.000 0.000 0.271 283 S C -0.871 174.025 174.600 0.492 0.000 1.143 283 S CA -0.397 57.996 58.200 0.323 0.000 0.891 283 S CB 1.480 64.919 63.200 0.397 0.000 1.105 283 S HN 1.097 nan 8.310 nan 0.000 0.468 284 S N 2.249 118.218 115.700 0.448 0.000 2.594 284 S HA 0.744 5.214 4.470 -0.000 0.000 0.296 284 S C -0.957 173.939 174.600 0.493 0.000 1.124 284 S CA -0.480 58.022 58.200 0.504 0.000 1.011 284 S CB 1.599 64.987 63.200 0.314 0.000 1.016 284 S HN 0.523 nan 8.310 nan 0.000 0.485 285 T N 4.042 118.790 114.554 0.323 0.000 2.812 285 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 285 T C -0.947 173.822 174.700 0.114 0.000 0.990 285 T CA -0.364 61.785 62.100 0.083 0.000 0.960 285 T CB 0.563 69.153 68.868 -0.464 0.000 0.948 285 T HN 0.680 nan 8.240 nan 0.000 0.438 286 Y N 3.677 123.704 120.300 -0.454 0.000 2.326 286 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 286 Y C 0.111 175.966 175.900 -0.075 0.000 1.240 286 Y CA -0.084 57.521 58.100 -0.826 0.000 1.365 286 Y CB 0.573 38.200 38.460 -1.387 0.000 1.289 286 Y HN 0.724 nan 8.280 nan 0.000 0.548 287 H N 4.252 122.751 119.070 -0.953 0.000 3.137 287 H HA 0.150 4.707 4.556 0.000 0.000 0.336 287 H C -1.045 173.988 175.328 -0.492 0.000 1.055 287 H CA -0.588 55.112 56.048 -0.579 0.000 1.349 287 H CB 0.984 30.696 29.762 -0.083 0.000 1.939 287 H HN 0.949 nan 8.280 nan 0.000 0.487 288 E N 3.820 123.661 120.200 -0.598 0.000 2.173 288 E HA -0.262 4.088 4.350 -0.000 0.000 0.160 288 E C -0.698 175.744 176.600 -0.264 0.000 1.581 288 E CA 1.144 57.320 56.400 -0.373 0.000 0.618 288 E CB -0.758 28.668 29.700 -0.457 0.000 1.049 288 E HN 0.774 nan 8.360 nan 0.000 0.311 289 D N -1.981 118.191 120.400 -0.379 0.000 3.041 289 D HA -0.216 4.424 4.640 -0.000 0.000 0.220 289 D C -0.568 175.289 176.300 -0.737 0.000 1.157 289 D CA 1.646 55.393 54.000 -0.421 0.000 0.876 289 D CB -1.438 39.190 40.800 -0.286 0.000 1.107 289 D HN 0.356 nan 8.370 nan 0.000 0.422 290 F N -1.144 118.473 119.950 -0.556 0.000 2.613 290 F HA 0.561 5.088 4.527 -0.000 0.000 0.314 290 F C -0.117 175.361 175.800 -0.537 0.000 1.075 290 F CA -1.273 56.408 58.000 -0.533 0.000 0.945 290 F CB 1.364 39.835 39.000 -0.882 0.000 1.310 290 F HN -0.298 nan 8.300 nan 0.000 0.467 291 Y N 0.932 121.180 120.300 -0.087 0.000 2.330 291 Y HA 0.466 5.015 4.550 -0.000 0.000 0.336 291 Y C -0.978 174.828 175.900 -0.156 0.000 1.036 291 Y CA -0.640 57.477 58.100 0.027 0.000 1.125 291 Y CB 1.124 39.668 38.460 0.139 0.000 1.194 291 Y HN 0.391 nan 8.280 nan 0.000 0.469 292 Y N 1.318 121.784 120.300 0.277 0.000 2.360 292 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 292 Y C 0.258 176.344 175.900 0.311 0.000 1.039 292 Y CA -0.776 57.435 58.100 0.185 0.000 1.109 292 Y CB 2.105 40.631 38.460 0.111 0.000 1.201 292 Y HN 0.442 nan 8.280 nan 0.000 0.458 293 T N 3.876 118.608 114.554 0.297 0.000 2.937 293 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 293 T C -1.779 172.946 174.700 0.041 0.000 0.991 293 T CA -0.735 61.524 62.100 0.265 0.000 0.990 293 T CB 0.539 69.517 68.868 0.183 0.000 0.991 293 T HN 0.473 nan 8.240 nan 0.000 0.440 294 L N 6.094 127.280 121.223 -0.062 0.000 2.259 294 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 294 L C -0.346 176.467 176.870 -0.093 0.000 1.051 294 L CA -0.255 54.390 54.840 -0.325 0.000 0.824 294 L CB -0.582 40.897 42.059 -0.966 0.000 1.206 294 L HN 0.885 nan 8.230 nan 0.000 0.429 295 c N 3.268 121.849 118.600 -0.031 0.000 2.349 295 c HA 0.912 5.482 4.570 -0.000 0.000 0.361 295 c C 0.748 174.904 174.090 0.110 0.000 1.189 295 c CA -0.620 55.760 56.329 0.086 0.000 2.155 295 c CB 1.040 43.633 42.510 0.139 0.000 2.336 295 c HN 0.946 nan 8.230 nan 0.000 0.540 296 A N 0.792 123.742 122.820 0.215 0.000 2.299 296 A HA 0.841 5.161 4.320 -0.000 0.000 0.332 296 A C -0.763 177.048 177.584 0.378 0.000 1.131 296 A CA -0.316 51.905 52.037 0.305 0.000 0.844 296 A CB 0.538 19.777 19.000 0.398 0.000 1.251 296 A HN 0.722 nan 8.150 nan 0.000 0.486 297 V N 0.419 120.570 119.914 0.395 0.000 2.667 297 V HA 0.792 4.912 4.120 -0.000 0.000 0.308 297 V C 0.213 176.595 176.094 0.479 0.000 1.048 297 V CA -0.305 62.222 62.300 0.379 0.000 0.928 297 V CB 1.487 33.436 31.823 0.211 0.000 1.004 297 V HN 1.038 nan 8.190 nan 0.000 0.444 298 S N 0.501 116.507 115.700 0.510 0.000 2.533 298 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 298 S C 0.030 174.871 174.600 0.401 0.000 1.143 298 S CA -0.565 57.893 58.200 0.430 0.000 0.891 298 S CB 1.545 64.883 63.200 0.230 0.000 1.105 298 S HN 0.872 nan 8.310 nan 0.000 0.468 299 H N 2.308 121.480 119.070 0.170 0.000 2.525 299 H HA 0.150 4.706 4.556 -0.000 0.000 0.275 299 H C 1.371 176.766 175.328 0.112 0.000 0.984 299 H CA 1.534 57.649 56.048 0.112 0.000 1.264 299 H CB 0.672 30.469 29.762 0.059 0.000 1.432 299 H HN 0.492 nan 8.280 nan 0.000 0.549 300 V N -2.944 117.104 119.914 0.223 0.000 3.159 300 V HA 0.521 4.641 4.120 -0.000 0.000 0.333 300 V C 0.607 176.763 176.094 0.103 0.000 1.424 300 V CA 0.194 62.579 62.300 0.141 0.000 1.125 300 V CB 0.316 32.228 31.823 0.149 0.000 1.075 300 V HN 0.464 nan 8.190 nan 0.000 0.482 301 G N 0.912 109.781 108.800 0.114 0.000 2.685 301 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.387 301 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.387 301 G C -0.644 174.197 174.900 -0.097 0.000 1.324 301 G CA -0.098 45.057 45.100 0.092 0.000 0.878 301 G HN 0.727 nan 8.290 nan 0.000 0.527 302 D N 0.867 121.235 120.400 -0.053 0.000 2.426 302 D HA 0.310 4.950 4.640 -0.000 0.000 0.261 302 D C -0.421 175.775 176.300 -0.174 0.000 1.245 302 D CA -1.171 52.741 54.000 -0.146 0.000 0.917 302 D CB 0.976 41.818 40.800 0.070 0.000 1.123 302 D HN 0.066 nan 8.370 nan 0.000 0.508 303 P HA -0.129 nan 4.420 nan 0.000 0.218 303 P C 1.637 178.806 177.300 -0.219 0.000 1.148 303 P CA 0.445 63.225 63.100 -0.533 0.000 0.822 303 P CB 0.219 31.017 31.700 -1.503 0.000 0.784 304 I N -1.268 119.248 120.570 -0.089 0.000 2.315 304 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 304 I C 1.857 177.989 176.117 0.025 0.000 1.125 304 I CA 1.787 63.065 61.300 -0.036 0.000 1.392 304 I CB -1.011 37.013 38.000 0.040 0.000 1.065 304 I HN 0.065 nan 8.210 nan 0.000 0.424 305 L N -0.867 120.403 121.223 0.078 0.000 2.693 305 L HA 0.195 4.535 4.340 -0.000 0.000 0.235 305 L C 0.809 177.728 176.870 0.082 0.000 1.127 305 L CA 0.198 55.108 54.840 0.116 0.000 0.914 305 L CB 0.011 42.164 42.059 0.157 0.000 1.193 305 L HN 0.200 nan 8.230 nan 0.000 0.502 306 N N -0.486 118.245 118.700 0.053 0.000 2.636 306 N HA 0.034 4.774 4.740 -0.000 0.000 0.287 306 N C 0.774 176.338 175.510 0.089 0.000 1.817 306 N CA 0.057 53.147 53.050 0.067 0.000 0.842 306 N CB 0.978 39.504 38.487 0.064 0.000 1.353 306 N HN -0.106 nan 8.380 nan 0.000 0.500 307 S N -0.410 115.356 115.700 0.112 0.000 2.348 307 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 307 S C 1.878 176.641 174.600 0.272 0.000 1.033 307 S CA 1.925 60.236 58.200 0.184 0.000 1.010 307 S CB -0.105 63.295 63.200 0.333 0.000 0.891 307 S HN 0.454 nan 8.310 nan 0.000 0.442 308 T N 0.815 115.481 114.554 0.188 0.000 2.822 308 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 308 T C 1.450 176.185 174.700 0.058 0.000 1.064 308 T CA 1.770 63.898 62.100 0.045 0.000 1.131 308 T CB -0.384 68.392 68.868 -0.153 0.000 0.858 308 T HN 0.457 nan 8.240 nan 0.000 0.483 309 S N -0.680 115.079 115.700 0.099 0.000 2.556 309 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 309 S C -0.205 174.486 174.600 0.152 0.000 0.970 309 S CA -0.638 57.618 58.200 0.092 0.000 0.912 309 S CB 0.030 63.274 63.200 0.075 0.000 0.790 309 S HN 0.636 nan 8.310 nan 0.000 0.504 310 W N 5.114 126.395 121.300 -0.033 0.000 2.481 310 W HA 0.311 4.971 4.660 -0.000 0.000 0.320 310 W C 0.331 176.800 176.519 -0.084 0.000 1.209 310 W CA -1.001 56.304 57.345 -0.067 0.000 1.400 310 W CB -0.332 29.054 29.460 -0.123 0.000 1.361 310 W HN 0.072 nan 8.180 nan 0.000 0.456 311 T N 2.397 116.725 114.554 -0.377 0.000 2.891 311 T HA -0.106 4.244 4.350 -0.000 0.000 0.296 311 T C 0.399 174.303 174.700 -1.326 0.000 1.025 311 T CA -0.022 61.724 62.100 -0.591 0.000 1.149 311 T CB 0.801 69.400 68.868 -0.447 0.000 1.007 311 T HN 0.629 nan 8.240 nan 0.000 0.528 312 E N 2.124 121.671 120.200 -1.088 0.000 2.261 312 E HA 0.307 4.657 4.350 -0.000 0.000 0.308 312 E C -0.002 176.037 176.600 -0.934 0.000 1.400 312 E CA -0.550 54.952 56.400 -1.498 0.000 1.542 312 E CB -0.229 29.025 29.700 -0.744 0.000 1.369 312 E HN 0.491 nan 8.360 nan 0.000 0.493 313 S N 2.724 117.878 115.700 -0.909 0.000 2.508 313 S HA 0.583 5.053 4.470 -0.000 0.000 0.284 313 S C -0.494 174.029 174.600 -0.130 0.000 1.192 313 S CA -0.678 57.299 58.200 -0.372 0.000 1.070 313 S CB 0.368 63.397 63.200 -0.286 0.000 1.004 313 S HN 0.505 nan 8.310 nan 0.000 0.493 314 L N 2.659 123.847 121.223 -0.059 0.000 2.277 314 L HA 0.773 5.113 4.340 -0.000 0.000 0.254 314 L C -0.905 175.960 176.870 -0.009 0.000 1.044 314 L CA -0.860 53.985 54.840 0.009 0.000 0.842 314 L CB 2.550 44.601 42.059 -0.013 0.000 1.422 314 L HN 0.821 nan 8.230 nan 0.000 0.422 315 S N 0.839 116.507 115.700 -0.055 0.000 2.560 315 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 315 S C -1.351 173.043 174.600 -0.342 0.000 1.141 315 S CA -0.712 57.378 58.200 -0.183 0.000 0.902 315 S CB 1.599 64.775 63.200 -0.040 0.000 1.104 315 S HN 0.606 nan 8.310 nan 0.000 0.454 316 L N 2.222 123.153 121.223 -0.486 0.000 2.342 316 L HA 0.836 5.176 4.340 -0.000 0.000 0.271 316 L C -1.936 174.576 176.870 -0.595 0.000 1.008 316 L CA -1.133 53.440 54.840 -0.444 0.000 0.818 316 L CB 1.293 43.127 42.059 -0.376 0.000 1.296 316 L HN 0.780 nan 8.230 nan 0.000 0.427 317 I N 3.522 123.830 120.570 -0.437 0.000 2.418 317 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 317 I C -0.576 175.407 176.117 -0.223 0.000 1.008 317 I CA -0.331 60.702 61.300 -0.446 0.000 1.104 317 I CB 1.764 39.400 38.000 -0.607 0.000 1.264 317 I HN 0.526 nan 8.210 nan 0.000 0.438 318 R N 6.790 127.168 120.500 -0.203 0.000 2.265 318 R HA 0.830 5.170 4.340 -0.000 0.000 0.319 318 R C -1.612 174.626 176.300 -0.103 0.000 1.006 318 R CA -0.453 55.502 56.100 -0.242 0.000 0.880 318 R CB 0.778 30.844 30.300 -0.389 0.000 1.077 318 R HN 0.538 nan 8.270 nan 0.000 0.454 319 L N 2.904 124.098 121.223 -0.048 0.000 2.356 319 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 319 L C 0.030 176.865 176.870 -0.057 0.000 0.996 319 L CA -1.359 53.468 54.840 -0.021 0.000 0.822 319 L CB 2.101 44.155 42.059 -0.008 0.000 1.256 319 L HN 0.901 nan 8.230 nan 0.000 0.413 320 A N 2.129 124.842 122.820 -0.179 0.000 2.462 320 A HA 0.334 4.654 4.320 -0.000 0.000 0.243 320 A C 1.134 178.552 177.584 -0.276 0.000 1.076 320 A CA -0.008 51.761 52.037 -0.447 0.000 0.773 320 A CB 0.712 19.239 19.000 -0.788 0.000 1.010 320 A HN 0.779 nan 8.150 nan 0.000 0.493 321 V N 0.364 120.129 119.914 -0.248 0.000 2.951 321 V HA 0.184 4.304 4.120 -0.000 0.000 0.255 321 V C 1.234 177.298 176.094 -0.049 0.000 1.088 321 V CA 1.753 64.014 62.300 -0.065 0.000 1.109 321 V CB -0.676 31.203 31.823 0.093 0.000 0.724 321 V HN 0.784 nan 8.190 nan 0.000 0.471 322 R N 1.778 122.189 120.500 -0.149 0.000 2.886 322 R HA 0.405 4.745 4.340 -0.000 0.000 0.306 322 R C -2.108 174.063 176.300 -0.215 0.000 1.300 322 R CA -1.519 54.521 56.100 -0.100 0.000 1.441 322 R CB 0.055 30.351 30.300 -0.007 0.000 1.328 322 R HN 0.478 nan 8.270 nan 0.000 0.629 330 Y N 2.528 122.863 120.300 0.057 0.000 2.207 330 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 330 Y C 1.681 177.612 175.900 0.051 0.000 1.156 330 Y CA 1.860 60.002 58.100 0.071 0.000 1.182 330 Y CB -0.292 38.183 38.460 0.025 0.000 0.979 330 Y HN -0.060 nan 8.280 nan 0.000 0.521 331 N N 0.325 118.991 118.700 -0.058 0.000 2.062 331 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 331 N C 0.011 175.494 175.510 -0.044 0.000 1.042 331 N CA 1.406 54.346 53.050 -0.184 0.000 0.845 331 N CB -0.242 38.175 38.487 -0.116 0.000 1.024 331 N HN 0.483 nan 8.380 nan 0.000 0.424 332 Q N -0.212 119.604 119.800 0.027 0.000 2.304 332 Q HA 0.430 4.770 4.340 -0.000 0.000 0.270 332 Q C -0.988 175.028 176.000 0.027 0.000 1.035 332 Q CA -0.481 55.330 55.803 0.013 0.000 0.781 332 Q CB 3.123 31.888 28.738 0.044 0.000 1.261 332 Q HN 0.032 nan 8.270 nan 0.000 0.444 333 K N 1.916 122.302 120.400 -0.023 0.000 2.435 333 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 333 K C -2.012 174.554 176.600 -0.056 0.000 0.954 333 K CA -0.528 55.758 56.287 -0.002 0.000 0.820 333 K CB 1.891 34.400 32.500 0.015 0.000 1.292 333 K HN 0.568 nan 8.250 nan 0.000 0.436 334 Y N 2.637 122.861 120.300 -0.126 0.000 2.485 334 Y HA 0.609 5.159 4.550 0.000 0.000 0.345 334 Y C -0.901 174.960 175.900 -0.065 0.000 0.998 334 Y CA -0.762 57.253 58.100 -0.141 0.000 1.059 334 Y CB 1.446 39.851 38.460 -0.093 0.000 1.234 334 Y HN 0.435 nan 8.280 nan 0.000 0.461 335 I N 3.407 123.775 120.570 -0.338 0.000 2.656 335 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 335 I C -1.107 174.928 176.117 -0.137 0.000 1.144 335 I CA -1.069 60.156 61.300 -0.126 0.000 1.038 335 I CB 2.116 40.053 38.000 -0.106 0.000 1.244 335 I HN 0.719 nan 8.210 nan 0.000 0.420 336 A N 7.589 130.431 122.820 0.037 0.000 2.341 336 A HA 0.597 4.917 4.320 -0.000 0.000 0.326 336 A C -0.250 177.335 177.584 0.002 0.000 1.402 336 A CA -0.375 51.693 52.037 0.051 0.000 0.957 336 A CB -0.241 18.820 19.000 0.102 0.000 1.151 336 A HN 0.632 nan 8.150 nan 0.000 0.533 337 I N 2.777 123.329 120.570 -0.029 0.000 2.668 337 I HA -0.007 4.163 4.170 -0.000 0.000 0.285 337 I C 1.734 177.841 176.117 -0.016 0.000 1.168 337 I CA 0.920 62.212 61.300 -0.015 0.000 1.424 337 I CB 0.917 38.901 38.000 -0.027 0.000 1.377 337 I HN 0.830 nan 8.210 nan 0.000 0.560 338 T N 1.707 116.258 114.554 -0.005 0.000 3.026 338 T HA 0.227 4.577 4.350 -0.000 0.000 0.245 338 T C 0.636 175.324 174.700 -0.019 0.000 1.004 338 T CA -0.162 61.928 62.100 -0.016 0.000 1.069 338 T CB 0.159 69.021 68.868 -0.009 0.000 1.005 338 T HN 0.325 nan 8.240 nan 0.000 0.472 339 K N 1.125 121.521 120.400 -0.006 0.000 2.274 339 K HA 0.713 5.033 4.320 -0.000 0.000 0.262 339 K C -1.717 174.889 176.600 0.010 0.000 0.961 339 K CA -0.559 55.725 56.287 -0.005 0.000 0.833 339 K CB 2.451 34.946 32.500 -0.008 0.000 1.102 339 K HN 0.030 nan 8.250 nan 0.000 0.436 340 V N 3.160 123.080 119.914 0.009 0.000 2.567 340 V HA 0.172 4.292 4.120 -0.000 0.000 0.298 340 V C -0.939 175.181 176.094 0.044 0.000 1.047 340 V CA -0.874 61.445 62.300 0.031 0.000 0.880 340 V CB 1.762 33.593 31.823 0.013 0.000 1.009 340 V HN 0.742 nan 8.190 nan 0.000 0.429 341 E N 5.234 125.478 120.200 0.074 0.000 2.130 341 E HA 0.424 4.774 4.350 -0.000 0.000 0.284 341 E C 0.310 177.006 176.600 0.160 0.000 1.018 341 E CA -0.441 56.015 56.400 0.093 0.000 0.817 341 E CB 1.068 30.817 29.700 0.082 0.000 1.078 341 E HN 0.627 nan 8.360 nan 0.000 0.396 342 R N 2.710 123.311 120.500 0.168 0.000 2.541 342 R HA 0.245 4.585 4.340 -0.000 0.000 0.332 342 R C 0.916 177.414 176.300 0.331 0.000 0.951 342 R CA 0.542 56.816 56.100 0.289 0.000 1.136 342 R CB 0.515 30.922 30.300 0.178 0.000 1.449 342 R HN 0.718 nan 8.270 nan 0.000 0.531 343 G N 2.029 110.939 108.800 0.183 0.000 4.933 343 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.285 343 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.285 343 G C 0.796 175.720 174.900 0.039 0.000 1.596 343 G CA 0.335 45.511 45.100 0.127 0.000 1.081 343 G HN 0.205 nan 8.290 nan 0.000 0.710 344 K N 0.116 120.480 120.400 -0.059 0.000 2.350 344 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 344 K C 0.572 177.086 176.600 -0.144 0.000 1.084 344 K CA -0.021 56.177 56.287 -0.149 0.000 0.967 344 K CB 0.142 32.494 32.500 -0.247 0.000 0.950 344 K HN 0.494 nan 8.250 nan 0.000 0.512 345 Y N 2.635 122.964 120.300 0.048 0.000 2.810 345 Y HA -0.153 4.397 4.550 -0.001 0.000 0.332 345 Y C 1.639 177.507 175.900 -0.054 0.000 1.243 345 Y CA 0.305 58.386 58.100 -0.030 0.000 1.537 345 Y CB 0.324 38.698 38.460 -0.143 0.000 1.265 345 Y HN 0.130 nan 8.280 nan 0.000 0.572 346 D N 2.441 122.885 120.400 0.073 0.000 2.123 346 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 346 D C -0.210 176.064 176.300 -0.042 0.000 0.992 346 D CA 1.515 55.541 54.000 0.044 0.000 0.833 346 D CB 0.320 41.207 40.800 0.144 0.000 0.954 346 D HN 0.722 nan 8.370 nan 0.000 0.455 347 K N -1.030 119.290 120.400 -0.135 0.000 2.568 347 K HA 0.499 4.819 4.320 -0.000 0.000 0.273 347 K C -0.847 175.586 176.600 -0.278 0.000 0.951 347 K CA -1.007 55.162 56.287 -0.196 0.000 0.854 347 K CB 2.414 34.776 32.500 -0.230 0.000 1.424 347 K HN -0.128 nan 8.250 nan 0.000 0.427 348 V N -1.526 118.256 119.914 -0.221 0.000 3.074 348 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 348 V C -0.660 175.428 176.094 -0.011 0.000 1.117 348 V CA -0.904 61.240 62.300 -0.259 0.000 1.014 348 V CB 2.006 33.578 31.823 -0.419 0.000 1.057 348 V HN 0.981 nan 8.190 nan 0.000 0.438 349 M N 2.336 121.965 119.600 0.049 0.000 2.449 349 M HA 0.479 4.959 4.480 -0.000 0.000 0.291 349 M C -3.158 173.239 176.300 0.162 0.000 1.148 349 M CA -1.219 54.158 55.300 0.128 0.000 0.925 349 M CB 2.855 35.432 32.600 -0.037 0.000 1.767 349 M HN 0.640 nan 8.290 nan 0.000 0.503 350 P HA 0.010 nan 4.420 nan 0.000 0.267 350 P C -1.595 175.902 177.300 0.330 0.000 1.201 350 P CA 0.500 63.736 63.100 0.227 0.000 0.775 350 P CB 0.154 31.953 31.700 0.164 0.000 0.854 351 Y N 0.739 121.123 120.300 0.140 0.000 2.532 351 Y HA 0.456 5.005 4.550 -0.000 0.000 0.318 351 Y C 0.057 176.032 175.900 0.125 0.000 1.138 351 Y CA -0.184 57.952 58.100 0.060 0.000 1.306 351 Y CB 0.666 39.117 38.460 -0.016 0.000 1.106 351 Y HN 0.789 nan 8.280 nan 0.000 0.588 352 G N 2.302 111.157 108.800 0.091 0.000 2.336 352 G HA2 0.084 4.044 3.960 -0.000 0.000 0.300 352 G HA3 0.084 4.044 3.960 -0.000 0.000 0.300 352 G C -2.954 172.006 174.900 0.099 0.000 1.375 352 G CA -0.754 44.388 45.100 0.069 0.000 0.885 352 G HN 0.015 nan 8.290 nan 0.000 0.599 353 P HA 0.081 nan 4.420 nan 0.000 0.214 353 P C 0.854 178.267 177.300 0.187 0.000 1.162 353 P CA 1.704 64.853 63.100 0.080 0.000 0.871 353 P CB 0.119 31.825 31.700 0.010 0.000 0.783 354 S N -2.000 113.830 115.700 0.217 0.000 2.595 354 S HA 0.762 5.232 4.470 -0.000 0.000 0.281 354 S C 0.010 174.752 174.600 0.236 0.000 1.117 354 S CA -0.434 57.922 58.200 0.259 0.000 0.873 354 S CB 1.991 65.358 63.200 0.279 0.000 1.108 354 S HN 0.290 nan 8.310 nan 0.000 0.477 355 G N 0.276 109.188 108.800 0.186 0.000 3.211 355 G HA2 0.860 4.820 3.960 -0.000 0.000 0.167 355 G HA3 0.860 4.820 3.960 -0.000 0.000 0.167 355 G C -0.634 174.347 174.900 0.135 0.000 1.212 355 G CA -0.753 44.416 45.100 0.115 0.000 0.928 355 G HN 1.370 nan 8.290 nan 0.000 0.607 356 I N -2.897 117.725 120.570 0.086 0.000 3.181 356 I HA 0.614 4.784 4.170 -0.000 0.000 0.311 356 I C -1.357 174.801 176.117 0.069 0.000 1.287 356 I CA -1.341 60.022 61.300 0.105 0.000 0.958 356 I CB 2.547 40.621 38.000 0.124 0.000 1.294 356 I HN 0.506 nan 8.210 nan 0.000 0.467 357 K N 2.074 122.510 120.400 0.059 0.000 2.156 357 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 357 K C -1.329 175.290 176.600 0.032 0.000 0.955 357 K CA -0.422 55.857 56.287 -0.013 0.000 0.855 357 K CB 2.066 34.516 32.500 -0.083 0.000 1.101 357 K HN 0.869 nan 8.250 nan 0.000 0.434 358 Q N 1.332 121.132 119.800 0.000 0.000 2.414 358 Q HA 0.296 4.636 4.340 -0.000 0.000 0.256 358 Q C 0.202 176.186 176.000 -0.026 0.000 0.974 358 Q CA -0.229 55.597 55.803 0.038 0.000 0.723 358 Q CB 1.532 30.363 28.738 0.156 0.000 1.281 358 Q HN 1.048 nan 8.270 nan 0.000 0.470 359 G N 3.216 112.005 108.800 -0.018 0.000 2.704 359 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.344 359 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.344 359 G C 0.310 175.149 174.900 -0.101 0.000 1.200 359 G CA 0.785 45.875 45.100 -0.017 0.000 0.962 359 G HN 0.643 nan 8.290 nan 0.000 0.552 360 D N 2.164 122.502 120.400 -0.104 0.000 2.895 360 D HA 0.440 5.080 4.640 -0.000 0.000 0.258 360 D C -0.046 176.107 176.300 -0.245 0.000 1.311 360 D CA 0.662 54.564 54.000 -0.163 0.000 0.843 360 D CB -0.087 40.683 40.800 -0.049 0.000 1.055 360 D HN 0.366 nan 8.370 nan 0.000 0.486 361 T N -0.116 114.264 114.554 -0.289 0.000 3.032 361 T HA 0.376 4.726 4.350 -0.000 0.000 0.312 361 T C 0.164 174.666 174.700 -0.330 0.000 1.078 361 T CA -0.640 61.285 62.100 -0.291 0.000 1.028 361 T CB 1.823 70.558 68.868 -0.222 0.000 1.091 361 T HN -0.074 nan 8.240 nan 0.000 0.457 362 L N 2.349 123.357 121.223 -0.360 0.000 2.399 362 L HA 0.626 4.966 4.340 -0.000 0.000 0.265 362 L C -1.019 175.546 176.870 -0.508 0.000 1.089 362 L CA -0.948 53.690 54.840 -0.336 0.000 0.802 362 L CB 0.651 42.532 42.059 -0.295 0.000 1.180 362 L HN 0.640 nan 8.230 nan 0.000 0.454 363 Y N 0.809 121.022 120.300 -0.146 0.000 2.354 363 Y HA 0.452 5.003 4.550 0.001 0.000 0.330 363 Y C -0.573 175.260 175.900 -0.111 0.000 1.011 363 Y CA -0.470 57.624 58.100 -0.011 0.000 1.099 363 Y CB 1.614 40.091 38.460 0.028 0.000 1.179 363 Y HN 0.232 nan 8.280 nan 0.000 0.442 364 F N 4.956 125.062 119.950 0.260 0.000 2.425 364 F HA 0.596 5.123 4.527 0.000 0.000 0.331 364 F C -2.128 173.839 175.800 0.277 0.000 1.085 364 F CA -2.576 55.567 58.000 0.239 0.000 1.028 364 F CB 1.267 40.378 39.000 0.185 0.000 1.177 364 F HN 0.250 nan 8.300 nan 0.000 0.487 365 P HA 0.403 nan 4.420 nan 0.000 0.275 365 P C -1.090 176.458 177.300 0.414 0.000 1.227 365 P CA 0.012 63.356 63.100 0.406 0.000 0.781 365 P CB 1.446 33.323 31.700 0.295 0.000 0.906 366 A N 2.314 125.385 122.820 0.419 0.000 2.515 366 A HA 0.769 5.089 4.320 -0.000 0.000 0.299 366 A C -1.560 176.278 177.584 0.423 0.000 1.179 366 A CA -0.613 51.672 52.037 0.414 0.000 0.656 366 A CB 1.520 20.786 19.000 0.443 0.000 1.306 366 A HN 0.428 nan 8.150 nan 0.000 0.459 367 V N -0.831 119.266 119.914 0.305 0.000 3.012 367 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 367 V C -0.099 175.804 176.094 -0.319 0.000 1.166 367 V CA 0.418 62.735 62.300 0.030 0.000 0.974 367 V CB 2.133 33.718 31.823 -0.397 0.000 1.040 367 V HN 1.893 nan 8.190 nan 0.000 0.428 368 G N 3.829 112.290 108.800 -0.566 0.000 2.416 368 G HA2 0.700 4.660 3.960 -0.000 0.000 0.329 368 G HA3 0.700 4.660 3.960 -0.000 0.000 0.329 368 G C -1.267 173.366 174.900 -0.444 0.000 1.173 368 G CA -0.517 43.971 45.100 -1.020 0.000 0.929 368 G HN 0.614 nan 8.290 nan 0.000 0.475 369 F N 2.099 121.777 119.950 -0.452 0.000 2.359 369 F HA 0.351 4.878 4.527 0.000 0.000 0.370 369 F C 0.188 175.817 175.800 -0.285 0.000 1.077 369 F CA -0.823 56.901 58.000 -0.461 0.000 1.136 369 F CB 1.505 40.016 39.000 -0.815 0.000 1.387 369 F HN 0.168 nan 8.300 nan 0.000 0.468 370 L N 5.852 127.187 121.223 0.185 0.000 2.312 370 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 370 L C -2.384 174.672 176.870 0.309 0.000 1.070 370 L CA -2.019 52.951 54.840 0.216 0.000 0.805 370 L CB 1.520 43.653 42.059 0.123 0.000 1.174 370 L HN 0.144 nan 8.230 nan 0.000 0.434 371 P HA 0.208 nan 4.420 nan 0.000 0.285 371 P C -0.574 176.772 177.300 0.077 0.000 1.259 371 P CA -0.544 62.609 63.100 0.088 0.000 0.794 371 P CB 0.874 32.460 31.700 -0.191 0.000 0.940 372 R N 1.281 121.828 120.500 0.079 0.000 2.193 372 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 372 R C 1.474 177.844 176.300 0.117 0.000 1.110 372 R CA 1.808 58.039 56.100 0.218 0.000 0.988 372 R CB -2.059 28.395 30.300 0.257 0.000 0.871 372 R HN 0.450 nan 8.270 nan 0.000 0.458 373 T N -0.748 113.818 114.554 0.020 0.000 2.836 373 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 373 T C 1.164 175.886 174.700 0.037 0.000 1.080 373 T CA 1.559 63.664 62.100 0.008 0.000 1.128 373 T CB -0.145 68.704 68.868 -0.031 0.000 0.839 373 T HN 0.390 nan 8.240 nan 0.000 0.507 374 E N -0.473 119.772 120.200 0.075 0.000 2.601 374 E HA 0.268 4.618 4.350 -0.000 0.000 0.219 374 E C -0.215 176.482 176.600 0.161 0.000 0.964 374 E CA -0.487 55.963 56.400 0.085 0.000 1.050 374 E CB 0.216 29.952 29.700 0.060 0.000 1.068 374 E HN 0.574 nan 8.360 nan 0.000 0.496 375 F N 2.742 122.704 119.950 0.020 0.000 2.420 375 F HA 0.321 4.848 4.527 -0.001 0.000 0.352 375 F C -0.195 175.646 175.800 0.067 0.000 1.108 375 F CA -1.001 57.025 58.000 0.043 0.000 1.162 375 F CB 0.786 39.817 39.000 0.051 0.000 1.118 375 F HN -0.317 nan 8.300 nan 0.000 0.510 376 Q N 6.171 126.001 119.800 0.049 0.000 2.398 376 Q HA 0.288 4.628 4.340 -0.000 0.000 0.251 376 Q C -1.867 173.998 176.000 -0.225 0.000 0.999 376 Q CA -0.181 55.553 55.803 -0.114 0.000 0.874 376 Q CB 0.788 29.553 28.738 0.046 0.000 1.215 376 Q HN 0.615 nan 8.270 nan 0.000 0.470 377 Y N 2.458 122.435 120.300 -0.538 0.000 2.396 377 Y HA 0.404 4.953 4.550 -0.001 0.000 0.332 377 Y C -1.029 174.748 175.900 -0.206 0.000 1.034 377 Y CA -1.664 56.206 58.100 -0.382 0.000 1.057 377 Y CB 1.358 39.493 38.460 -0.542 0.000 1.220 377 Y HN 0.527 nan 8.280 nan 0.000 0.440 378 N N 4.656 122.955 118.700 -0.668 0.000 2.408 378 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 378 N C 0.389 175.407 175.510 -0.820 0.000 1.064 378 N CA 0.306 53.016 53.050 -0.566 0.000 0.952 378 N CB 0.711 38.990 38.487 -0.346 0.000 1.093 378 N HN 0.769 nan 8.380 nan 0.000 0.490 379 D N 1.924 122.050 120.400 -0.456 0.000 2.263 379 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 379 D C 0.866 177.042 176.300 -0.206 0.000 0.971 379 D CA 0.971 54.804 54.000 -0.278 0.000 0.867 379 D CB 0.325 41.056 40.800 -0.115 0.000 0.929 379 D HN 0.539 nan 8.370 nan 0.000 0.492 380 S N 1.148 116.724 115.700 -0.205 0.000 2.419 380 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 380 S C 1.515 176.043 174.600 -0.121 0.000 1.016 380 S CA 0.639 58.758 58.200 -0.136 0.000 0.974 380 S CB -0.083 63.047 63.200 -0.117 0.000 0.786 380 S HN 0.273 nan 8.310 nan 0.000 0.492 381 N N 0.691 119.279 118.700 -0.187 0.000 2.459 381 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 381 N C 0.438 175.982 175.510 0.058 0.000 1.046 381 N CA 0.170 53.172 53.050 -0.081 0.000 0.904 381 N CB -0.664 37.756 38.487 -0.113 0.000 0.964 381 N HN 0.317 nan 8.380 nan 0.000 0.444 382 c N 4.167 122.800 118.600 0.054 0.000 2.663 382 c HA 0.175 4.745 4.570 -0.000 0.000 0.398 382 c C -2.150 171.958 174.090 0.031 0.000 1.356 382 c CA -1.556 54.867 56.329 0.157 0.000 1.629 382 c CB -0.625 41.977 42.510 0.153 0.000 2.402 382 c HN 0.232 nan 8.230 nan 0.000 0.598 383 P HA 0.189 nan 4.420 nan 0.000 0.280 383 P C 0.373 177.607 177.300 -0.111 0.000 1.386 383 P CA 0.296 63.382 63.100 -0.023 0.000 0.899 383 P CB -0.040 31.686 31.700 0.043 0.000 1.098 384 I N -0.046 120.456 120.570 -0.112 0.000 4.081 384 I HA 0.187 4.357 4.170 -0.000 0.000 0.333 384 I C 1.050 177.093 176.117 -0.123 0.000 1.413 384 I CA -0.229 60.993 61.300 -0.129 0.000 1.110 384 I CB -0.008 37.919 38.000 -0.121 0.000 1.082 384 I HN -0.008 nan 8.210 nan 0.000 0.402 385 I N 1.850 122.321 120.570 -0.164 0.000 2.264 385 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 385 I C 1.799 177.707 176.117 -0.348 0.000 1.111 385 I CA 1.396 62.531 61.300 -0.274 0.000 1.382 385 I CB -0.625 37.158 38.000 -0.362 0.000 1.060 385 I HN 0.414 nan 8.210 nan 0.000 0.418 386 H N -0.433 118.623 119.070 -0.025 0.000 2.519 386 H HA 0.251 4.807 4.556 -0.001 0.000 0.289 386 H C -0.068 175.251 175.328 -0.014 0.000 1.040 386 H CA -0.072 55.967 56.048 -0.015 0.000 1.165 386 H CB 0.085 29.846 29.762 -0.002 0.000 1.462 386 H HN 0.257 nan 8.280 nan 0.000 0.555 387 c N 1.968 120.581 118.600 0.022 0.000 2.248 387 c HA 0.149 4.719 4.570 -0.000 0.000 0.320 387 c C 2.009 176.102 174.090 0.005 0.000 1.065 387 c CA -0.919 55.420 56.329 0.017 0.000 1.558 387 c CB 0.194 42.682 42.510 -0.035 0.000 1.787 387 c HN 0.534 nan 8.230 nan 0.000 0.426 388 K N 0.986 121.399 120.400 0.022 0.000 2.071 388 K HA -0.230 4.090 4.320 -0.000 0.000 0.217 388 K C 0.766 177.273 176.600 -0.154 0.000 1.054 388 K CA 2.179 58.424 56.287 -0.071 0.000 0.937 388 K CB -0.079 32.387 32.500 -0.056 0.000 0.719 388 K HN 0.758 nan 8.250 nan 0.000 0.454 389 Y N -0.134 120.151 120.300 -0.025 0.000 2.478 389 Y HA 0.134 4.684 4.550 -0.000 0.000 0.261 389 Y C 0.522 176.399 175.900 -0.038 0.000 1.127 389 Y CA -0.194 57.891 58.100 -0.024 0.000 1.288 389 Y CB 0.832 39.283 38.460 -0.015 0.000 1.084 389 Y HN -0.153 nan 8.280 nan 0.000 0.530 390 S N 1.826 117.570 115.700 0.073 0.000 2.474 390 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 390 S C 0.072 174.652 174.600 -0.034 0.000 1.227 390 S CA -0.732 57.465 58.200 -0.005 0.000 1.050 390 S CB 0.630 63.779 63.200 -0.086 0.000 0.939 390 S HN 0.161 nan 8.310 nan 0.000 0.490 391 K N 1.353 121.741 120.400 -0.020 0.000 2.117 391 K HA 0.454 4.774 4.320 -0.000 0.000 0.240 391 K C 1.244 177.826 176.600 -0.030 0.000 1.031 391 K CA -0.457 55.819 56.287 -0.019 0.000 0.909 391 K CB 0.407 32.911 32.500 0.006 0.000 1.097 391 K HN 0.573 nan 8.250 nan 0.000 0.492 392 A N 1.181 123.989 122.820 -0.019 0.000 1.975 392 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 392 A C 1.672 179.277 177.584 0.034 0.000 1.170 392 A CA 0.977 53.008 52.037 -0.011 0.000 0.656 392 A CB -0.387 18.597 19.000 -0.027 0.000 0.821 392 A HN 0.819 nan 8.150 nan 0.000 0.449 393 E N 0.816 121.039 120.200 0.038 0.000 2.338 393 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 393 E C 1.378 178.041 176.600 0.105 0.000 1.007 393 E CA 0.752 57.195 56.400 0.072 0.000 0.849 393 E CB -0.344 29.389 29.700 0.055 0.000 0.774 393 E HN 0.541 nan 8.360 nan 0.000 0.506 394 N N 1.176 119.920 118.700 0.073 0.000 2.103 394 N HA -0.270 4.470 4.740 -0.000 0.000 0.200 394 N C 1.594 177.211 175.510 0.179 0.000 1.016 394 N CA 1.977 55.075 53.050 0.079 0.000 0.890 394 N CB -1.071 37.391 38.487 -0.042 0.000 1.075 394 N HN 0.282 nan 8.380 nan 0.000 0.506 395 c N 0.232 118.964 118.600 0.220 0.000 2.413 395 c HA -0.110 4.460 4.570 -0.000 0.000 0.277 395 c C 2.712 176.938 174.090 0.227 0.000 1.228 395 c CA 0.792 57.330 56.329 0.348 0.000 1.731 395 c CB -1.166 41.573 42.510 0.382 0.000 2.042 395 c HN 0.503 nan 8.230 nan 0.000 0.468 396 R N 0.745 121.381 120.500 0.226 0.000 2.080 396 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 396 R C 2.107 178.530 176.300 0.205 0.000 1.137 396 R CA 1.734 57.960 56.100 0.210 0.000 0.943 396 R CB -0.470 29.966 30.300 0.227 0.000 0.846 396 R HN 0.511 nan 8.270 nan 0.000 0.431 397 L N 0.218 121.539 121.223 0.164 0.000 2.043 397 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 397 L C 2.602 179.554 176.870 0.137 0.000 1.075 397 L CA 1.798 56.720 54.840 0.138 0.000 0.752 397 L CB -0.566 41.566 42.059 0.121 0.000 0.891 397 L HN 0.242 nan 8.230 nan 0.000 0.432 398 S N -1.054 114.750 115.700 0.173 0.000 2.607 398 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 398 S C 1.788 176.432 174.600 0.075 0.000 0.969 398 S CA 0.298 58.602 58.200 0.175 0.000 0.927 398 S CB -0.073 63.321 63.200 0.324 0.000 0.772 398 S HN 0.227 nan 8.310 nan 0.000 0.533 399 M N 1.214 120.848 119.600 0.058 0.000 2.595 399 M HA 0.250 4.730 4.480 -0.000 0.000 0.248 399 M C 1.089 177.308 176.300 -0.134 0.000 1.119 399 M CA 0.182 55.450 55.300 -0.054 0.000 1.079 399 M CB -0.916 31.678 32.600 -0.009 0.000 1.472 399 M HN 0.365 nan 8.290 nan 0.000 0.501 400 G N -1.222 107.532 108.800 -0.076 0.000 2.600 400 G HA2 0.490 4.450 3.960 -0.000 0.000 0.303 400 G HA3 0.490 4.450 3.960 -0.000 0.000 0.303 400 G C 0.643 175.452 174.900 -0.152 0.000 1.253 400 G CA -0.694 44.325 45.100 -0.135 0.000 0.974 400 G HN -0.055 nan 8.290 nan 0.000 0.483 401 V N 0.530 120.308 119.914 -0.227 0.000 2.244 401 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 401 V C 1.070 177.226 176.094 0.104 0.000 1.042 401 V CA 1.034 63.256 62.300 -0.131 0.000 1.006 401 V CB -0.529 31.159 31.823 -0.225 0.000 0.641 401 V HN 0.546 nan 8.190 nan 0.000 0.446 402 N N 0.521 119.263 118.700 0.070 0.000 2.509 402 N HA 0.132 4.872 4.740 -0.000 0.000 0.287 402 N C 1.285 176.839 175.510 0.072 0.000 1.121 402 N CA 0.658 53.761 53.050 0.088 0.000 0.977 402 N CB 1.557 40.091 38.487 0.078 0.000 1.167 402 N HN 0.361 nan 8.380 nan 0.000 0.476 403 S N 1.551 117.301 115.700 0.084 0.000 2.442 403 S HA -0.210 4.260 4.470 -0.000 0.000 0.236 403 S C 1.379 176.020 174.600 0.067 0.000 1.007 403 S CA 1.120 59.369 58.200 0.081 0.000 0.965 403 S CB -0.179 63.071 63.200 0.083 0.000 0.773 403 S HN 0.717 nan 8.310 nan 0.000 0.504 404 K N 2.187 122.623 120.400 0.060 0.000 2.379 404 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 404 K C 0.802 177.428 176.600 0.044 0.000 1.031 404 K CA 0.452 56.769 56.287 0.050 0.000 1.037 404 K CB -0.389 32.139 32.500 0.047 0.000 0.824 404 K HN 0.369 nan 8.250 nan 0.000 0.516 405 S N 0.813 116.540 115.700 0.046 0.000 2.574 405 S HA -0.236 4.234 4.470 -0.000 0.000 0.302 405 S C 1.130 175.750 174.600 0.032 0.000 1.270 405 S CA 0.191 58.417 58.200 0.043 0.000 1.040 405 S CB 0.091 63.306 63.200 0.025 0.000 0.767 405 S HN 0.460 nan 8.310 nan 0.000 0.494 406 H N 2.469 121.489 119.070 -0.084 0.000 2.353 406 H HA -0.046 4.510 4.556 0.000 0.000 0.300 406 H C -0.176 175.019 175.328 -0.222 0.000 1.090 406 H CA 1.612 57.537 56.048 -0.205 0.000 1.327 406 H CB -0.032 29.499 29.762 -0.385 0.000 1.383 406 H HN 0.747 nan 8.280 nan 0.000 0.508 407 Y N -0.295 120.041 120.300 0.061 0.000 2.602 407 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 407 Y C 0.384 176.242 175.900 -0.070 0.000 1.114 407 Y CA -1.280 56.821 58.100 0.002 0.000 1.182 407 Y CB 0.967 39.509 38.460 0.136 0.000 1.305 407 Y HN 0.053 nan 8.280 nan 0.000 0.502 408 I N -0.781 119.833 120.570 0.073 0.000 2.863 408 I HA 0.602 4.772 4.170 -0.000 0.000 0.311 408 I C -1.380 174.556 176.117 -0.301 0.000 1.026 408 I CA -1.524 59.682 61.300 -0.157 0.000 1.077 408 I CB 1.307 39.120 38.000 -0.312 0.000 1.262 408 I HN 0.329 nan 8.210 nan 0.000 0.461 409 L N 3.006 123.966 121.223 -0.439 0.000 2.294 409 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 409 L C -0.354 176.251 176.870 -0.441 0.000 1.015 409 L CA -0.624 53.849 54.840 -0.611 0.000 0.831 409 L CB 1.034 42.648 42.059 -0.741 0.000 1.217 409 L HN 0.649 nan 8.230 nan 0.000 0.420 410 R N 2.146 122.422 120.500 -0.373 0.000 2.393 410 R HA 0.480 4.820 4.340 -0.000 0.000 0.310 410 R C -0.556 175.678 176.300 -0.110 0.000 0.968 410 R CA -0.175 55.798 56.100 -0.212 0.000 0.867 410 R CB 1.620 31.865 30.300 -0.091 0.000 1.124 410 R HN 0.512 nan 8.270 nan 0.000 0.450 411 S N 1.460 117.136 115.700 -0.040 0.000 2.601 411 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 411 S C -0.161 174.451 174.600 0.019 0.000 1.305 411 S CA 0.416 58.658 58.200 0.070 0.000 1.022 411 S CB 1.361 64.633 63.200 0.121 0.000 0.940 411 S HN 0.843 nan 8.310 nan 0.000 0.525 412 G N 0.666 109.507 108.800 0.068 0.000 2.348 412 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 412 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 412 G C -2.224 172.710 174.900 0.057 0.000 1.258 412 G CA -0.793 44.213 45.100 -0.156 0.000 0.868 412 G HN 0.599 nan 8.290 nan 0.000 0.488 413 L N -0.145 121.045 121.223 -0.055 0.000 2.354 413 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 413 L C -0.592 176.422 176.870 0.239 0.000 1.005 413 L CA -0.740 54.225 54.840 0.208 0.000 0.819 413 L CB 2.336 44.549 42.059 0.257 0.000 1.311 413 L HN 0.355 nan 8.230 nan 0.000 0.423 414 L N 2.750 124.208 121.223 0.393 0.000 2.272 414 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 414 L C -0.105 176.968 176.870 0.338 0.000 1.032 414 L CA -0.368 54.694 54.840 0.371 0.000 0.810 414 L CB 1.507 43.765 42.059 0.332 0.000 1.205 414 L HN 0.524 nan 8.230 nan 0.000 0.422 415 K N 3.692 124.220 120.400 0.214 0.000 2.227 415 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 415 K C -1.656 174.952 176.600 0.013 0.000 1.041 415 K CA -0.309 55.958 56.287 -0.033 0.000 0.905 415 K CB 0.839 33.373 32.500 0.056 0.000 1.068 415 K HN 0.478 nan 8.250 nan 0.000 0.470 416 Y N 4.104 124.235 120.300 -0.281 0.000 2.344 416 Y HA 0.244 4.794 4.550 -0.000 0.000 0.328 416 Y C -1.241 174.510 175.900 -0.248 0.000 1.067 416 Y CA -1.000 56.997 58.100 -0.172 0.000 1.247 416 Y CB 1.028 39.468 38.460 -0.033 0.000 1.113 416 Y HN 0.679 nan 8.280 nan 0.000 0.465 417 N N 5.909 124.330 118.700 -0.465 0.000 2.437 417 N HA 0.207 4.947 4.740 -0.000 0.000 0.243 417 N C 0.618 175.898 175.510 -0.384 0.000 1.041 417 N CA 0.136 52.975 53.050 -0.352 0.000 0.940 417 N CB 0.838 39.172 38.487 -0.254 0.000 1.133 417 N HN 0.898 nan 8.380 nan 0.000 0.506 418 L N 1.198 122.267 121.223 -0.257 0.000 2.362 418 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 418 L C 1.576 178.370 176.870 -0.127 0.000 1.134 418 L CA 0.601 55.336 54.840 -0.174 0.000 0.807 418 L CB -0.085 41.944 42.059 -0.050 0.000 0.927 418 L HN 0.406 nan 8.230 nan 0.000 0.447 419 S N 0.018 115.648 115.700 -0.118 0.000 2.603 419 S HA 0.072 4.542 4.470 -0.000 0.000 0.229 419 S C 0.961 175.501 174.600 -0.100 0.000 0.972 419 S CA 0.208 58.357 58.200 -0.085 0.000 0.935 419 S CB -0.351 62.810 63.200 -0.066 0.000 0.769 419 S HN 0.164 nan 8.310 nan 0.000 0.536 425 I N 5.214 125.694 120.570 -0.151 0.000 2.588 425 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 425 I C -0.253 175.848 176.117 -0.027 0.000 1.119 425 I CA -0.296 60.969 61.300 -0.059 0.000 1.419 425 I CB 0.369 38.334 38.000 -0.059 0.000 1.394 425 I HN 0.327 nan 8.210 nan 0.000 0.562 426 L N 6.845 128.128 121.223 0.100 0.000 2.322 426 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 426 L C -0.305 176.642 176.870 0.129 0.000 1.036 426 L CA -0.523 54.418 54.840 0.168 0.000 0.807 426 L CB 1.107 43.276 42.059 0.184 0.000 1.226 426 L HN 0.541 nan 8.230 nan 0.000 0.433 427 Q N 2.610 122.502 119.800 0.154 0.000 2.274 427 Q HA 0.360 4.700 4.340 -0.000 0.000 0.268 427 Q C -1.281 174.867 176.000 0.247 0.000 1.015 427 Q CA -0.722 55.183 55.803 0.170 0.000 0.775 427 Q CB 2.787 31.591 28.738 0.111 0.000 1.256 427 Q HN 0.361 nan 8.270 nan 0.000 0.442 428 F N 3.690 123.709 119.950 0.114 0.000 2.495 428 F HA 0.254 4.781 4.527 0.001 0.000 0.365 428 F C -0.461 175.417 175.800 0.129 0.000 1.090 428 F CA -0.291 57.778 58.000 0.114 0.000 1.235 428 F CB 0.480 39.538 39.000 0.097 0.000 1.119 428 F HN 0.430 nan 8.300 nan 0.000 0.562 429 I N 6.376 126.657 120.570 -0.482 0.000 2.418 429 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 429 I C -0.246 175.410 176.117 -0.769 0.000 1.008 429 I CA -0.584 60.476 61.300 -0.400 0.000 1.104 429 I CB 1.637 39.559 38.000 -0.131 0.000 1.264 429 I HN 0.620 nan 8.210 nan 0.000 0.438 430 E N 7.047 126.921 120.200 -0.543 0.000 2.349 430 E HA 0.332 4.682 4.350 -0.000 0.000 0.265 430 E C -0.538 175.925 176.600 -0.229 0.000 1.064 430 E CA -0.585 55.559 56.400 -0.428 0.000 0.886 430 E CB 2.334 32.038 29.700 0.007 0.000 1.036 430 E HN 0.522 nan 8.360 nan 0.000 0.413 431 I N 1.914 122.373 120.570 -0.185 0.000 2.634 431 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 431 I C 0.190 176.274 176.117 -0.056 0.000 1.124 431 I CA -0.116 61.091 61.300 -0.155 0.000 1.417 431 I CB 0.709 38.616 38.000 -0.156 0.000 1.396 431 I HN 0.784 nan 8.210 nan 0.000 0.571 432 A N 5.068 127.856 122.820 -0.053 0.000 2.555 432 A HA -0.018 4.302 4.320 -0.000 0.000 0.233 432 A C 0.922 178.548 177.584 0.070 0.000 1.060 432 A CA 0.302 52.345 52.037 0.010 0.000 0.759 432 A CB -0.025 18.972 19.000 -0.006 0.000 0.995 432 A HN 0.869 nan 8.150 nan 0.000 0.506 433 D N 0.948 121.405 120.400 0.095 0.000 2.403 433 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 433 D C -0.205 176.175 176.300 0.133 0.000 0.995 433 D CA 0.545 54.620 54.000 0.125 0.000 0.928 433 D CB -0.917 39.984 40.800 0.170 0.000 0.887 433 D HN 0.517 nan 8.370 nan 0.000 0.529 434 N N 0.996 119.789 118.700 0.155 0.000 2.422 434 N HA 0.267 5.007 4.740 -0.000 0.000 0.264 434 N C -0.500 175.121 175.510 0.184 0.000 1.063 434 N CA -0.604 52.557 53.050 0.184 0.000 0.959 434 N CB 0.517 39.118 38.487 0.190 0.000 1.087 434 N HN -0.056 nan 8.380 nan 0.000 0.483 435 R N 0.584 121.126 120.500 0.070 0.000 3.059 435 R HA -0.193 4.147 4.340 -0.000 0.000 0.251 435 R C -1.027 175.138 176.300 -0.226 0.000 0.886 435 R CA -0.002 56.026 56.100 -0.120 0.000 0.634 435 R CB -1.126 28.965 30.300 -0.347 0.000 1.282 435 R HN 0.398 nan 8.270 nan 0.000 0.487 436 L N 1.477 122.647 121.223 -0.089 0.000 2.360 436 L HA 0.264 4.604 4.340 -0.000 0.000 0.276 436 L C 0.784 177.522 176.870 -0.219 0.000 1.121 436 L CA 0.803 55.575 54.840 -0.113 0.000 0.845 436 L CB 1.193 43.220 42.059 -0.053 0.000 1.143 436 L HN 0.438 nan 8.230 nan 0.000 0.452 437 T N 2.499 116.889 114.554 -0.273 0.000 2.906 437 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 437 T C 0.300 174.864 174.700 -0.227 0.000 1.061 437 T CA -0.863 61.040 62.100 -0.328 0.000 1.000 437 T CB 0.881 69.493 68.868 -0.426 0.000 1.103 437 T HN 0.537 nan 8.240 nan 0.000 0.486 438 I N 2.026 122.470 120.570 -0.209 0.000 3.055 438 I HA 0.264 4.434 4.170 -0.000 0.000 0.308 438 I C 1.358 177.375 176.117 -0.167 0.000 1.224 438 I CA 0.558 61.736 61.300 -0.204 0.000 1.443 438 I CB 0.001 37.878 38.000 -0.205 0.000 1.318 438 I HN 1.045 nan 8.210 nan 0.000 0.577 439 G N 5.366 114.031 108.800 -0.225 0.000 2.257 439 G HA2 0.249 4.209 3.960 -0.000 0.000 0.235 439 G HA3 0.249 4.209 3.960 -0.000 0.000 0.235 439 G C -0.464 174.456 174.900 0.033 0.000 1.225 439 G CA 0.358 45.366 45.100 -0.153 0.000 0.878 439 G HN 0.902 nan 8.290 nan 0.000 0.505 440 S N 2.208 118.045 115.700 0.227 0.000 2.537 440 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 440 S C -3.193 171.391 174.600 -0.027 0.000 1.142 440 S CA -1.523 56.790 58.200 0.188 0.000 0.870 440 S CB 2.577 65.915 63.200 0.230 0.000 1.112 440 S HN 0.346 nan 8.310 nan 0.000 0.466 441 P HA 0.192 nan 4.420 nan 0.000 0.260 441 P C -0.390 177.008 177.300 0.164 0.000 1.172 441 P CA 0.582 63.445 63.100 -0.396 0.000 0.760 441 P CB 0.411 31.941 31.700 -0.283 0.000 0.773 442 S N 2.120 117.936 115.700 0.193 0.000 2.625 442 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 442 S C -1.358 173.302 174.600 0.099 0.000 1.161 442 S CA -0.901 57.388 58.200 0.149 0.000 0.820 442 S CB 2.161 65.428 63.200 0.111 0.000 1.137 442 S HN 0.430 nan 8.310 nan 0.000 0.470 443 K N 0.913 121.241 120.400 -0.120 0.000 2.553 443 K HA 0.579 4.899 4.320 -0.000 0.000 0.250 443 K C -1.756 174.690 176.600 -0.256 0.000 0.953 443 K CA -0.829 55.435 56.287 -0.038 0.000 0.800 443 K CB 1.860 34.489 32.500 0.215 0.000 1.243 443 K HN 0.850 nan 8.250 nan 0.000 0.435 444 I N 5.269 125.778 120.570 -0.102 0.000 2.437 444 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 444 I C -1.662 174.599 176.117 0.239 0.000 0.984 444 I CA -0.742 60.585 61.300 0.045 0.000 1.214 444 I CB 0.809 38.908 38.000 0.166 0.000 1.365 444 I HN 0.827 nan 8.210 nan 0.000 0.469 445 Y N 4.592 124.885 120.300 -0.012 0.000 2.480 445 Y HA 0.458 5.008 4.550 0.001 0.000 0.329 445 Y C -1.251 174.631 175.900 -0.031 0.000 1.127 445 Y CA -1.318 56.790 58.100 0.013 0.000 1.037 445 Y CB 0.345 38.814 38.460 0.016 0.000 1.320 445 Y HN 0.425 nan 8.280 nan 0.000 0.446 446 N N 2.351 121.065 118.700 0.023 0.000 2.492 446 N HA 0.371 5.111 4.740 -0.000 0.000 0.262 446 N C -1.017 174.476 175.510 -0.029 0.000 1.202 446 N CA 0.363 53.392 53.050 -0.035 0.000 0.926 446 N CB 1.470 40.006 38.487 0.081 0.000 1.078 446 N HN 0.705 nan 8.380 nan 0.000 0.454 447 S N 1.499 117.122 115.700 -0.128 0.000 2.546 447 S HA 0.327 4.797 4.470 -0.000 0.000 0.272 447 S C 0.342 174.934 174.600 -0.012 0.000 1.140 447 S CA -0.754 57.425 58.200 -0.035 0.000 0.920 447 S CB 1.184 64.247 63.200 -0.228 0.000 1.083 447 S HN 0.531 nan 8.310 nan 0.000 0.476 448 L N 1.770 123.029 121.223 0.060 0.000 3.948 448 L HA -0.335 4.005 4.340 -0.000 0.000 0.453 448 L C 1.187 178.073 176.870 0.026 0.000 1.137 448 L CA 0.721 55.588 54.840 0.045 0.000 0.881 448 L CB -2.591 39.483 42.059 0.025 0.000 1.797 448 L HN 1.229 nan 8.230 nan 0.000 0.957 449 G N -0.699 108.118 108.800 0.028 0.000 2.279 449 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.223 449 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.223 449 G C 0.006 174.905 174.900 -0.001 0.000 1.015 449 G CA 0.570 45.682 45.100 0.020 0.000 0.621 449 G HN 0.749 nan 8.290 nan 0.000 0.506 450 Q N 1.315 121.099 119.800 -0.026 0.000 2.433 450 Q HA 0.783 5.123 4.340 -0.000 0.000 0.279 450 Q C -3.032 172.904 176.000 -0.107 0.000 1.105 450 Q CA -2.106 53.666 55.803 -0.051 0.000 0.815 450 Q CB 3.473 32.187 28.738 -0.040 0.000 1.403 450 Q HN 0.233 nan 8.270 nan 0.000 0.435 451 P HA 0.294 nan 4.420 nan 0.000 0.282 451 P C -1.145 175.998 177.300 -0.262 0.000 1.259 451 P CA -0.487 62.483 63.100 -0.217 0.000 0.826 451 P CB 1.405 33.027 31.700 -0.129 0.000 1.064 452 V N 1.782 121.400 119.914 -0.493 0.000 2.709 452 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 452 V C -0.389 175.579 176.094 -0.210 0.000 1.062 452 V CA -0.624 61.465 62.300 -0.352 0.000 0.901 452 V CB 1.715 33.273 31.823 -0.442 0.000 1.003 452 V HN 0.483 nan 8.190 nan 0.000 0.425 453 F N 3.981 123.882 119.950 -0.081 0.000 2.440 453 F HA 0.793 5.320 4.527 0.000 0.000 0.328 453 F C -0.876 175.097 175.800 0.289 0.000 1.070 453 F CA -0.620 57.414 58.000 0.058 0.000 1.011 453 F CB 1.714 40.633 39.000 -0.135 0.000 1.226 453 F HN 0.604 nan 8.300 nan 0.000 0.491 454 Y N 4.044 124.259 120.300 -0.141 0.000 2.433 454 Y HA 0.387 4.936 4.550 -0.001 0.000 0.337 454 Y C -1.539 174.486 175.900 0.208 0.000 1.026 454 Y CA -0.763 57.465 58.100 0.213 0.000 1.037 454 Y CB 1.312 39.818 38.460 0.076 0.000 1.245 454 Y HN 0.680 nan 8.280 nan 0.000 0.443 455 Q N 4.662 124.146 119.800 -0.528 0.000 2.337 455 Q HA 0.808 5.148 4.340 -0.000 0.000 0.266 455 Q C -1.008 174.303 176.000 -1.149 0.000 1.023 455 Q CA -1.032 54.456 55.803 -0.525 0.000 0.829 455 Q CB 1.867 30.623 28.738 0.030 0.000 1.306 455 Q HN 0.977 nan 8.270 nan 0.000 0.449 456 A N 2.393 124.819 122.820 -0.656 0.000 2.477 456 A HA 0.227 4.547 4.320 -0.000 0.000 0.246 456 A C -0.156 177.366 177.584 -0.103 0.000 1.078 456 A CA -0.103 51.811 52.037 -0.205 0.000 0.770 456 A CB 0.416 19.603 19.000 0.311 0.000 1.011 456 A HN 0.729 nan 8.150 nan 0.000 0.494 457 S N 2.181 117.779 115.700 -0.171 0.000 4.087 457 S HA 0.190 4.660 4.470 -0.000 0.000 0.213 457 S C -0.130 174.362 174.600 -0.180 0.000 1.415 457 S CA 0.001 58.085 58.200 -0.193 0.000 0.893 457 S CB -0.643 62.441 63.200 -0.194 0.000 1.529 457 S HN 0.639 nan 8.310 nan 0.000 0.457 458 Y N 1.894 122.170 120.300 -0.041 0.000 2.490 458 Y HA 0.084 4.634 4.550 -0.000 0.000 0.281 458 Y C 1.578 177.569 175.900 0.151 0.000 1.174 458 Y CA -0.019 58.141 58.100 0.099 0.000 1.295 458 Y CB 0.252 38.877 38.460 0.276 0.000 1.062 458 Y HN 0.609 nan 8.280 nan 0.000 0.522 459 S N -2.133 113.627 115.700 0.100 0.000 2.998 459 S HA 0.083 4.553 4.470 -0.000 0.000 0.321 459 S C 0.971 175.523 174.600 -0.080 0.000 1.171 459 S CA -0.474 57.763 58.200 0.062 0.000 0.882 459 S CB -0.421 62.788 63.200 0.016 0.000 1.301 459 S HN 0.450 nan 8.310 nan 0.000 0.629 460 W N 1.104 122.437 121.300 0.055 0.000 2.313 460 W HA -0.062 4.597 4.660 -0.001 0.000 0.293 460 W C 0.022 176.543 176.519 0.003 0.000 1.216 460 W CA 1.394 58.757 57.345 0.030 0.000 1.223 460 W CB -1.102 28.382 29.460 0.040 0.000 1.138 460 W HN 0.551 nan 8.180 nan 0.000 0.535 461 D N 2.563 122.585 120.400 -0.630 0.000 2.398 461 D HA 0.017 4.657 4.640 -0.000 0.000 0.250 461 D C 1.286 177.460 176.300 -0.210 0.000 1.287 461 D CA 0.870 54.625 54.000 -0.408 0.000 0.992 461 D CB 0.737 41.013 40.800 -0.874 0.000 1.071 461 D HN 0.143 nan 8.370 nan 0.000 0.514 462 T N 0.108 114.629 114.554 -0.054 0.000 3.086 462 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 462 T C 1.209 175.814 174.700 -0.158 0.000 1.074 462 T CA -0.523 61.510 62.100 -0.111 0.000 0.988 462 T CB 0.083 68.904 68.868 -0.078 0.000 0.988 462 T HN 0.104 nan 8.240 nan 0.000 0.530 463 M N 1.527 121.067 119.600 -0.101 0.000 2.226 463 M HA 0.399 4.879 4.480 -0.000 0.000 0.324 463 M C 0.401 176.658 176.300 -0.071 0.000 1.112 463 M CA -1.802 53.446 55.300 -0.087 0.000 1.176 463 M CB 0.339 32.944 32.600 0.008 0.000 1.430 463 M HN 0.240 nan 8.290 nan 0.000 0.462 464 I N 2.449 123.014 120.570 -0.008 0.000 2.598 464 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 464 I C 0.165 176.362 176.117 0.132 0.000 1.140 464 I CA 0.530 61.885 61.300 0.092 0.000 1.420 464 I CB 0.052 38.158 38.000 0.177 0.000 1.387 464 I HN 0.439 nan 8.210 nan 0.000 0.553 465 K N 9.278 129.743 120.400 0.109 0.000 2.257 465 K HA 0.422 4.742 4.320 -0.000 0.000 0.270 465 K C -0.982 175.958 176.600 0.566 0.000 1.098 465 K CA -0.396 55.933 56.287 0.070 0.000 0.943 465 K CB 0.522 32.774 32.500 -0.412 0.000 1.316 465 K HN 0.577 nan 8.250 nan 0.000 0.447 466 L N -1.433 120.254 121.223 0.772 0.000 2.491 466 L HA 0.933 5.273 4.340 -0.000 0.000 0.254 466 L C -0.555 176.653 176.870 0.564 0.000 1.048 466 L CA -0.788 54.511 54.840 0.765 0.000 0.855 466 L CB 2.357 44.813 42.059 0.661 0.000 1.466 466 L HN 0.559 nan 8.230 nan 0.000 0.409 467 G N 0.036 109.061 108.800 0.374 0.000 2.340 467 G HA2 0.224 4.184 3.960 -0.000 0.000 0.300 467 G HA3 0.224 4.184 3.960 -0.000 0.000 0.300 467 G C -2.116 172.819 174.900 0.058 0.000 1.488 467 G CA -0.840 44.346 45.100 0.143 0.000 0.878 467 G HN 0.667 nan 8.290 nan 0.000 0.618 468 D N 0.517 120.946 120.400 0.049 0.000 2.458 468 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 468 D C 1.200 177.413 176.300 -0.145 0.000 1.146 468 D CA 0.281 54.275 54.000 -0.010 0.000 0.877 468 D CB 1.529 42.336 40.800 0.011 0.000 1.176 468 D HN 0.835 nan 8.370 nan 0.000 0.461 469 V N 0.395 120.229 119.914 -0.134 0.000 2.470 469 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 469 V C 0.382 176.384 176.094 -0.155 0.000 1.040 469 V CA -0.345 61.849 62.300 -0.177 0.000 1.008 469 V CB 1.277 33.019 31.823 -0.136 0.000 0.990 469 V HN 0.235 nan 8.190 nan 0.000 0.477 470 D N 2.993 123.289 120.400 -0.173 0.000 2.201 470 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 470 D C 1.114 177.343 176.300 -0.118 0.000 0.961 470 D CA 1.641 55.561 54.000 -0.132 0.000 0.861 470 D CB 0.057 40.778 40.800 -0.131 0.000 0.997 470 D HN 0.894 nan 8.370 nan 0.000 0.486 471 T N -2.386 112.085 114.554 -0.137 0.000 2.900 471 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 471 T C 0.851 175.450 174.700 -0.167 0.000 1.044 471 T CA -0.845 61.178 62.100 -0.129 0.000 0.995 471 T CB 2.191 70.996 68.868 -0.105 0.000 1.072 471 T HN -0.216 nan 8.240 nan 0.000 0.473 472 V N 0.433 120.237 119.914 -0.184 0.000 2.379 472 V HA 0.179 4.299 4.120 -0.000 0.000 0.243 472 V C 0.140 176.090 176.094 -0.239 0.000 1.035 472 V CA 1.068 63.207 62.300 -0.267 0.000 1.035 472 V CB -0.350 31.238 31.823 -0.390 0.000 0.673 472 V HN 0.887 nan 8.190 nan 0.000 0.457 473 D N 0.780 121.081 120.400 -0.164 0.000 2.473 473 D HA 0.409 5.049 4.640 -0.000 0.000 0.253 473 D C -2.389 173.876 176.300 -0.059 0.000 1.233 473 D CA -0.917 53.027 54.000 -0.094 0.000 0.908 473 D CB 1.455 42.238 40.800 -0.029 0.000 1.170 473 D HN 0.270 nan 8.370 nan 0.000 0.558 474 P HA 0.182 nan 4.420 nan 0.000 0.272 474 P C -0.335 176.891 177.300 -0.122 0.000 1.230 474 P CA -0.800 62.253 63.100 -0.079 0.000 0.788 474 P CB 1.076 32.745 31.700 -0.052 0.000 0.949 475 L N 2.437 123.568 121.223 -0.155 0.000 2.334 475 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 475 L C 0.191 176.922 176.870 -0.232 0.000 1.108 475 L CA -0.321 54.388 54.840 -0.217 0.000 0.875 475 L CB -0.850 41.047 42.059 -0.270 0.000 1.246 475 L HN 0.323 nan 8.230 nan 0.000 0.439 476 R N 3.774 124.140 120.500 -0.224 0.000 2.338 476 R HA 0.697 5.037 4.340 -0.000 0.000 0.317 476 R C -1.631 174.459 176.300 -0.348 0.000 0.968 476 R CA -0.483 55.475 56.100 -0.235 0.000 0.849 476 R CB 1.306 31.511 30.300 -0.158 0.000 1.128 476 R HN 0.384 nan 8.270 nan 0.000 0.448 477 V N 6.036 125.641 119.914 -0.516 0.000 2.376 477 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 477 V C -0.123 175.516 176.094 -0.758 0.000 1.015 477 V CA -0.853 60.983 62.300 -0.773 0.000 0.834 477 V CB 1.277 32.236 31.823 -1.440 0.000 1.001 477 V HN 0.858 nan 8.190 nan 0.000 0.428 478 Q N 3.757 123.288 119.800 -0.449 0.000 2.962 478 Q HA 0.071 4.411 4.340 -0.000 0.000 0.251 478 Q C -0.705 175.130 176.000 -0.276 0.000 1.380 478 Q CA -0.374 55.252 55.803 -0.295 0.000 0.926 478 Q CB -0.315 28.293 28.738 -0.216 0.000 1.704 478 Q HN 0.712 nan 8.270 nan 0.000 0.563 479 W N 2.449 123.698 121.300 -0.085 0.000 2.409 479 W HA -0.017 4.643 4.660 -0.001 0.000 0.338 479 W C 0.681 177.126 176.519 -0.124 0.000 1.273 479 W CA -0.647 56.659 57.345 -0.065 0.000 1.299 479 W CB 0.336 29.780 29.460 -0.027 0.000 1.192 479 W HN 0.311 nan 8.180 nan 0.000 0.565 480 R N 2.490 123.042 120.500 0.086 0.000 2.543 480 R HA 0.038 4.378 4.340 -0.000 0.000 0.277 480 R C -0.215 176.129 176.300 0.073 0.000 1.074 480 R CA -0.517 55.547 56.100 -0.058 0.000 1.076 480 R CB 0.141 30.366 30.300 -0.124 0.000 0.993 480 R HN 0.363 nan 8.270 nan 0.000 0.459 481 N N 2.128 120.849 118.700 0.035 0.000 2.968 481 N HA 0.007 4.747 4.740 -0.000 0.000 0.271 481 N C -0.513 175.048 175.510 0.085 0.000 1.174 481 N CA 0.097 53.187 53.050 0.066 0.000 1.096 481 N CB -0.027 38.490 38.487 0.051 0.000 1.403 481 N HN 0.336 nan 8.380 nan 0.000 0.522 482 N N 0.215 118.988 118.700 0.122 0.000 2.438 482 N HA 0.130 4.870 4.740 -0.000 0.000 0.282 482 N C 0.168 175.768 175.510 0.151 0.000 1.037 482 N CA -0.142 53.005 53.050 0.162 0.000 0.942 482 N CB 0.936 39.565 38.487 0.237 0.000 1.136 482 N HN 0.265 nan 8.380 nan 0.000 0.481 483 S N 1.124 116.919 115.700 0.157 0.000 2.559 483 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 483 S C 1.410 176.155 174.600 0.242 0.000 1.000 483 S CA 0.136 58.440 58.200 0.174 0.000 0.948 483 S CB -0.269 63.007 63.200 0.127 0.000 0.870 483 S HN 0.415 nan 8.310 nan 0.000 0.497 484 V N -1.440 118.587 119.914 0.190 0.000 2.908 484 V HA 0.480 4.600 4.120 -0.000 0.000 0.240 484 V C 0.430 176.575 176.094 0.085 0.000 1.117 484 V CA -0.109 62.296 62.300 0.175 0.000 1.133 484 V CB -0.368 31.488 31.823 0.055 0.000 0.857 484 V HN 0.282 nan 8.190 nan 0.000 0.478 485 I N 1.707 122.209 120.570 -0.113 0.000 2.581 485 I HA 0.678 4.848 4.170 -0.000 0.000 0.288 485 I C 0.396 176.352 176.117 -0.268 0.000 1.047 485 I CA 0.772 61.917 61.300 -0.259 0.000 1.374 485 I CB 0.993 38.761 38.000 -0.386 0.000 1.423 485 I HN 0.509 nan 8.210 nan 0.000 0.549 486 S N 4.391 119.895 115.700 -0.326 0.000 3.070 486 S HA 0.768 5.238 4.470 -0.000 0.000 0.320 486 S C -1.203 173.247 174.600 -0.249 0.000 1.215 486 S CA -0.584 57.370 58.200 -0.410 0.000 0.956 486 S CB 1.671 64.323 63.200 -0.914 0.000 1.337 486 S HN 0.745 nan 8.310 nan 0.000 0.639 487 R N 0.492 120.838 120.500 -0.257 0.000 2.764 487 R HA 0.589 4.929 4.340 -0.000 0.000 0.270 487 R C -3.521 172.669 176.300 -0.183 0.000 1.014 487 R CA -2.042 53.941 56.100 -0.194 0.000 0.904 487 R CB 0.056 30.243 30.300 -0.189 0.000 1.236 487 R HN 0.422 nan 8.270 nan 0.000 0.466 488 P HA 0.229 nan 4.420 nan 0.000 0.276 488 P C -0.138 177.090 177.300 -0.120 0.000 1.243 488 P CA 0.148 63.173 63.100 -0.124 0.000 0.768 488 P CB 1.032 32.662 31.700 -0.116 0.000 0.856 489 G N 2.874 111.621 108.800 -0.087 0.000 3.134 489 G HA2 0.378 4.338 3.960 -0.000 0.000 0.158 489 G HA3 0.378 4.338 3.960 -0.000 0.000 0.158 489 G C -0.409 174.459 174.900 -0.053 0.000 1.334 489 G CA -0.159 44.897 45.100 -0.074 0.000 1.001 489 G HN 0.476 nan 8.290 nan 0.000 0.600 490 Q N -1.912 117.870 119.800 -0.030 0.000 3.375 490 Q HA 0.298 4.638 4.340 -0.000 0.000 0.295 490 Q C 2.128 178.127 176.000 -0.001 0.000 0.996 490 Q CA -0.022 55.769 55.803 -0.019 0.000 0.801 490 Q CB 1.128 29.853 28.738 -0.021 0.000 2.066 490 Q HN 0.506 nan 8.270 nan 0.000 0.424 491 S N 0.106 115.807 115.700 0.002 0.000 2.365 491 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 491 S C 1.810 176.420 174.600 0.017 0.000 1.039 491 S CA 2.010 60.214 58.200 0.006 0.000 1.033 491 S CB -0.322 62.879 63.200 0.002 0.000 0.887 491 S HN 0.531 nan 8.310 nan 0.000 0.447 492 Q N 0.588 120.405 119.800 0.029 0.000 2.187 492 Q HA 0.105 4.445 4.340 -0.000 0.000 0.199 492 Q C 0.344 176.386 176.000 0.070 0.000 0.957 492 Q CA 1.193 57.024 55.803 0.047 0.000 0.857 492 Q CB -0.092 28.683 28.738 0.062 0.000 0.929 492 Q HN 0.633 nan 8.270 nan 0.000 0.453 493 c N 2.247 120.889 118.600 0.069 0.000 3.370 493 c HA 0.455 5.025 4.570 -0.000 0.000 0.190 493 c C -2.509 171.611 174.090 0.051 0.000 1.647 493 c CA -1.405 54.981 56.329 0.095 0.000 1.277 493 c CB 0.433 43.029 42.510 0.142 0.000 2.037 493 c HN 0.425 nan 8.230 nan 0.000 0.537 494 P HA 0.218 nan 4.420 nan 0.000 0.276 494 P C -0.232 177.083 177.300 0.025 0.000 1.261 494 P CA -0.110 63.002 63.100 0.019 0.000 0.800 494 P CB 0.660 32.377 31.700 0.027 0.000 1.066 495 R N -0.302 120.199 120.500 0.002 0.000 2.503 495 R HA -0.142 4.198 4.340 -0.000 0.000 0.271 495 R C 0.150 176.519 176.300 0.116 0.000 0.960 495 R CA 0.828 56.916 56.100 -0.021 0.000 1.104 495 R CB -0.873 29.464 30.300 0.063 0.000 0.879 495 R HN 0.486 nan 8.270 nan 0.000 0.420 496 F N -0.901 119.061 119.950 0.020 0.000 3.093 496 F HA -0.321 4.206 4.527 -0.001 0.000 0.283 496 F C 0.556 176.388 175.800 0.053 0.000 0.848 496 F CA 1.098 59.118 58.000 0.034 0.000 1.059 496 F CB -1.627 37.388 39.000 0.024 0.000 1.191 496 F HN 0.605 nan 8.300 nan 0.000 0.514 497 N N 0.218 119.018 118.700 0.166 0.000 2.470 497 N HA 0.397 5.137 4.740 -0.000 0.000 0.268 497 N C 0.672 176.311 175.510 0.216 0.000 1.136 497 N CA 0.103 53.255 53.050 0.170 0.000 0.961 497 N CB 0.924 39.503 38.487 0.153 0.000 1.067 497 N HN 0.015 nan 8.380 nan 0.000 0.468 498 V N 1.758 121.801 119.914 0.215 0.000 3.523 498 V HA 0.154 4.274 4.120 -0.000 0.000 0.255 498 V C 0.518 176.721 176.094 0.181 0.000 1.226 498 V CA -0.125 62.333 62.300 0.263 0.000 1.092 498 V CB -0.138 31.801 31.823 0.193 0.000 0.817 498 V HN 0.670 nan 8.190 nan 0.000 0.458 499 c N 2.918 121.551 118.600 0.055 0.000 2.585 499 c HA 0.358 4.928 4.570 -0.000 0.000 0.406 499 c C -2.035 171.816 174.090 -0.398 0.000 1.312 499 c CA -1.069 55.170 56.329 -0.149 0.000 1.924 499 c CB 0.310 42.791 42.510 -0.048 0.000 2.578 499 c HN 0.286 nan 8.230 nan 0.000 0.580 500 P HA 0.074 nan 4.420 nan 0.000 0.261 500 P C -0.425 176.566 177.300 -0.516 0.000 1.173 500 P CA 0.985 63.238 63.100 -1.412 0.000 0.760 500 P CB 0.376 31.517 31.700 -0.931 0.000 0.783 501 E N 1.469 121.531 120.200 -0.229 0.000 2.392 501 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 501 E C -0.908 175.824 176.600 0.221 0.000 0.964 501 E CA -0.969 55.471 56.400 0.067 0.000 0.777 501 E CB 1.434 31.210 29.700 0.127 0.000 1.249 501 E HN -0.072 nan 8.360 nan 0.000 0.449 502 V N 1.808 121.818 119.914 0.160 0.000 2.302 502 V HA 0.116 4.236 4.120 -0.000 0.000 0.244 502 V C 0.177 176.383 176.094 0.187 0.000 1.160 502 V CA -0.112 62.293 62.300 0.175 0.000 1.127 502 V CB -1.303 30.595 31.823 0.124 0.000 1.253 502 V HN 0.723 nan 8.190 nan 0.000 0.496 503 c N 2.053 120.796 118.600 0.239 0.000 3.086 503 c HA 0.836 5.406 4.570 -0.000 0.000 0.311 503 c C -1.189 173.097 174.090 0.327 0.000 1.260 503 c CA -1.177 55.295 56.329 0.238 0.000 1.426 503 c CB 1.360 43.994 42.510 0.208 0.000 1.826 503 c HN 0.778 nan 8.230 nan 0.000 0.474 504 W N 3.389 124.744 121.300 0.093 0.000 2.563 504 W HA 0.645 5.304 4.660 -0.000 0.000 0.301 504 W C -0.902 175.698 176.519 0.135 0.000 1.006 504 W CA -0.457 56.951 57.345 0.105 0.000 1.382 504 W CB 0.646 30.154 29.460 0.079 0.000 1.262 504 W HN 1.018 nan 8.180 nan 0.000 0.403 505 E N 4.705 124.911 120.200 0.009 0.000 2.380 505 E HA 0.713 5.063 4.350 -0.000 0.000 0.281 505 E C -0.342 176.191 176.600 -0.112 0.000 0.999 505 E CA -0.817 55.505 56.400 -0.131 0.000 0.800 505 E CB 1.560 31.217 29.700 -0.073 0.000 1.228 505 E HN 0.727 nan 8.360 nan 0.000 0.436 506 G N 0.688 109.355 108.800 -0.222 0.000 2.369 506 G HA2 0.395 4.354 3.960 -0.000 0.000 0.293 506 G HA3 0.395 4.354 3.960 -0.000 0.000 0.293 506 G C -1.011 173.593 174.900 -0.494 0.000 1.301 506 G CA -0.162 44.700 45.100 -0.396 0.000 0.913 506 G HN 1.096 nan 8.290 nan 0.000 0.540 507 T N -2.611 111.650 114.554 -0.489 0.000 2.896 507 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 507 T C -0.915 173.677 174.700 -0.180 0.000 1.108 507 T CA -0.604 61.330 62.100 -0.277 0.000 1.004 507 T CB 2.061 70.886 68.868 -0.071 0.000 1.159 507 T HN 1.485 nan 8.240 nan 0.000 0.499 508 Y N 2.154 122.435 120.300 -0.032 0.000 2.359 508 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 508 Y C -0.145 175.791 175.900 0.059 0.000 1.058 508 Y CA -0.141 58.033 58.100 0.122 0.000 1.244 508 Y CB 0.512 39.102 38.460 0.217 0.000 1.187 508 Y HN 0.698 nan 8.280 nan 0.000 0.510 509 N N 6.253 124.810 118.700 -0.239 0.000 2.701 509 N HA 0.033 4.773 4.740 -0.000 0.000 0.258 509 N C -1.854 173.256 175.510 -0.667 0.000 1.262 509 N CA -0.565 52.345 53.050 -0.233 0.000 0.780 509 N CB 0.789 39.210 38.487 -0.109 0.000 1.380 509 N HN 0.767 nan 8.380 nan 0.000 0.548 510 D N 0.910 120.753 120.400 -0.928 0.000 2.358 510 D HA 0.552 5.192 4.640 -0.000 0.000 0.244 510 D C -0.061 175.941 176.300 -0.497 0.000 1.163 510 D CA -0.355 52.913 54.000 -1.220 0.000 0.945 510 D CB 1.264 41.494 40.800 -0.950 0.000 1.152 510 D HN 0.315 nan 8.370 nan 0.000 0.451 511 A N 0.010 122.601 122.820 -0.383 0.000 2.414 511 A HA 0.734 5.054 4.320 -0.000 0.000 0.278 511 A C -1.476 176.047 177.584 -0.101 0.000 1.228 511 A CA -0.880 51.078 52.037 -0.131 0.000 0.857 511 A CB 1.101 20.112 19.000 0.019 0.000 1.389 511 A HN 0.532 nan 8.150 nan 0.000 0.452 512 F N -0.491 119.327 119.950 -0.220 0.000 2.561 512 F HA 0.527 5.055 4.527 0.001 0.000 0.313 512 F C -0.772 174.922 175.800 -0.177 0.000 1.126 512 F CA -0.709 57.197 58.000 -0.157 0.000 0.918 512 F CB 1.852 40.745 39.000 -0.179 0.000 1.199 512 F HN 0.460 nan 8.300 nan 0.000 0.444 513 L N 7.223 128.319 121.223 -0.212 0.000 2.433 513 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 513 L C 0.680 177.494 176.870 -0.093 0.000 1.128 513 L CA 0.566 55.145 54.840 -0.435 0.000 0.875 513 L CB 0.327 41.958 42.059 -0.713 0.000 1.171 513 L HN 0.668 nan 8.230 nan 0.000 0.463 514 I N -0.344 120.142 120.570 -0.139 0.000 4.057 514 I HA 0.465 4.635 4.170 -0.000 0.000 0.334 514 I C -0.413 175.658 176.117 -0.077 0.000 1.308 514 I CA -0.018 61.270 61.300 -0.020 0.000 1.125 514 I CB 0.483 38.460 38.000 -0.038 0.000 1.034 514 I HN 0.504 nan 8.210 nan 0.000 0.401 515 D N 1.067 121.361 120.400 -0.176 0.000 2.419 515 D HA 0.189 4.829 4.640 -0.000 0.000 0.219 515 D C 0.518 176.716 176.300 -0.171 0.000 1.349 515 D CA -0.439 53.490 54.000 -0.118 0.000 0.964 515 D CB 1.531 42.290 40.800 -0.068 0.000 1.463 515 D HN 0.048 nan 8.370 nan 0.000 0.573 516 R N 3.304 123.740 120.500 -0.107 0.000 2.073 516 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 516 R C 1.745 178.131 176.300 0.143 0.000 1.120 516 R CA 0.746 56.849 56.100 0.006 0.000 0.967 516 R CB 0.006 30.343 30.300 0.062 0.000 0.862 516 R HN 0.519 nan 8.270 nan 0.000 0.436 517 L N 0.831 122.098 121.223 0.074 0.000 2.089 517 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 517 L C 0.514 177.437 176.870 0.090 0.000 1.079 517 L CA 1.351 56.237 54.840 0.075 0.000 0.758 517 L CB -0.318 41.768 42.059 0.044 0.000 0.891 517 L HN 0.342 nan 8.230 nan 0.000 0.433 518 N N -2.126 116.622 118.700 0.080 0.000 2.416 518 N HA 0.029 4.769 4.740 -0.000 0.000 0.267 518 N C -0.505 175.086 175.510 0.136 0.000 1.294 518 N CA -0.352 52.754 53.050 0.092 0.000 0.891 518 N CB -0.021 38.497 38.487 0.052 0.000 1.238 518 N HN 0.177 nan 8.380 nan 0.000 0.508 519 W N 1.658 122.936 121.300 -0.038 0.000 7.971 519 W HA -0.234 4.428 4.660 0.003 0.000 0.418 519 W C -0.492 175.960 176.519 -0.112 0.000 1.641 519 W CA 0.285 57.593 57.345 -0.063 0.000 1.271 519 W CB -1.236 28.195 29.460 -0.049 0.000 2.860 519 W HN -0.172 nan 8.180 nan 0.000 1.718 520 V N 2.099 121.884 119.914 -0.216 0.000 2.498 520 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 520 V C 0.789 176.585 176.094 -0.496 0.000 1.048 520 V CA -0.415 61.709 62.300 -0.295 0.000 0.967 520 V CB 1.306 33.021 31.823 -0.179 0.000 0.988 520 V HN 0.103 nan 8.190 nan 0.000 0.473 521 S N 2.528 117.825 115.700 -0.672 0.000 2.798 521 S HA 0.996 5.466 4.470 -0.000 0.000 0.312 521 S C -0.141 174.104 174.600 -0.593 0.000 1.122 521 S CA -0.341 57.463 58.200 -0.660 0.000 0.949 521 S CB 2.082 64.815 63.200 -0.779 0.000 1.235 521 S HN 1.203 nan 8.310 nan 0.000 0.552 522 A N -0.820 121.775 122.820 -0.375 0.000 2.602 522 A HA 1.010 5.330 4.320 -0.000 0.000 0.290 522 A C -0.272 177.147 177.584 -0.276 0.000 1.114 522 A CA -0.247 51.573 52.037 -0.363 0.000 0.683 522 A CB 1.227 19.983 19.000 -0.408 0.000 1.281 522 A HN 1.782 nan 8.150 nan 0.000 0.416 523 G N -1.691 106.796 108.800 -0.522 0.000 2.324 523 G HA2 0.564 4.524 3.960 -0.000 0.000 0.293 523 G HA3 0.564 4.524 3.960 -0.000 0.000 0.293 523 G C -1.897 172.777 174.900 -0.376 0.000 1.297 523 G CA 0.063 44.949 45.100 -0.357 0.000 0.853 523 G HN 1.401 nan 8.290 nan 0.000 0.535 524 V N 1.050 120.926 119.914 -0.063 0.000 2.472 524 V HA 0.697 4.817 4.120 -0.000 0.000 0.290 524 V C -0.393 175.748 176.094 0.079 0.000 1.037 524 V CA -0.483 61.853 62.300 0.059 0.000 0.908 524 V CB 0.981 32.880 31.823 0.127 0.000 0.985 524 V HN 0.908 nan 8.190 nan 0.000 0.454 525 Y N 4.225 124.447 120.300 -0.129 0.000 2.485 525 Y HA 0.757 5.307 4.550 0.000 0.000 0.345 525 Y C -0.882 174.955 175.900 -0.106 0.000 0.998 525 Y CA -1.563 56.450 58.100 -0.145 0.000 1.059 525 Y CB 1.459 39.791 38.460 -0.214 0.000 1.234 525 Y HN 0.369 nan 8.280 nan 0.000 0.461 526 L N 4.642 125.671 121.223 -0.323 0.000 2.283 526 L HA 0.175 4.515 4.340 -0.000 0.000 0.287 526 L C -0.035 176.443 176.870 -0.653 0.000 1.073 526 L CA -0.322 54.276 54.840 -0.402 0.000 0.822 526 L CB 0.469 42.395 42.059 -0.222 0.000 1.186 526 L HN 0.734 nan 8.230 nan 0.000 0.436 527 N N 3.079 121.308 118.700 -0.785 0.000 2.968 527 N HA 0.071 4.811 4.740 -0.000 0.000 0.271 527 N C -0.824 174.518 175.510 -0.279 0.000 1.174 527 N CA 0.236 52.905 53.050 -0.635 0.000 1.096 527 N CB 0.417 38.575 38.487 -0.548 0.000 1.403 527 N HN 0.633 nan 8.380 nan 0.000 0.522 528 S N 2.196 117.768 115.700 -0.213 0.000 2.543 528 S HA 0.310 4.780 4.470 -0.000 0.000 0.273 528 S C 0.620 175.169 174.600 -0.086 0.000 1.152 528 S CA -0.715 57.412 58.200 -0.121 0.000 0.910 528 S CB 0.800 63.926 63.200 -0.122 0.000 1.105 528 S HN 0.335 nan 8.310 nan 0.000 0.465 529 N N 2.600 121.277 118.700 -0.039 0.000 2.058 529 N HA 0.009 4.749 4.740 -0.000 0.000 0.191 529 N C 1.024 176.514 175.510 -0.032 0.000 1.037 529 N CA 1.648 54.690 53.050 -0.013 0.000 0.848 529 N CB -0.019 38.474 38.487 0.011 0.000 1.021 529 N HN 0.746 nan 8.380 nan 0.000 0.422 530 Q N -1.149 118.629 119.800 -0.037 0.000 2.086 530 Q HA 0.203 4.543 4.340 -0.000 0.000 0.220 530 Q C -0.998 174.973 176.000 -0.048 0.000 0.792 530 Q CA -0.098 55.681 55.803 -0.040 0.000 1.062 530 Q CB 1.271 29.994 28.738 -0.026 0.000 1.198 530 Q HN 0.282 nan 8.270 nan 0.000 0.466 531 T N -3.112 111.406 114.554 -0.060 0.000 2.916 531 T HA 0.658 5.008 4.350 -0.000 0.000 0.305 531 T C -0.447 174.207 174.700 -0.077 0.000 1.119 531 T CA -0.920 61.143 62.100 -0.061 0.000 1.008 531 T CB 1.881 70.717 68.868 -0.053 0.000 1.129 531 T HN 0.033 nan 8.240 nan 0.000 0.480 532 A N 2.330 125.109 122.820 -0.068 0.000 2.797 532 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 532 A C 0.300 177.831 177.584 -0.089 0.000 1.580 532 A CA -0.156 51.839 52.037 -0.070 0.000 1.277 532 A CB -0.622 18.355 19.000 -0.039 0.000 1.101 532 A HN 0.756 nan 8.150 nan 0.000 0.562 533 E N 0.568 120.702 120.200 -0.109 0.000 2.433 533 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 533 E C -0.739 175.776 176.600 -0.142 0.000 0.976 533 E CA -1.124 55.204 56.400 -0.120 0.000 0.793 533 E CB 1.212 30.846 29.700 -0.110 0.000 1.311 533 E HN 0.449 nan 8.360 nan 0.000 0.460 534 N N 0.930 119.553 118.700 -0.130 0.000 2.780 534 N HA -0.092 4.648 4.740 -0.000 0.000 0.247 534 N C -2.699 172.709 175.510 -0.171 0.000 1.076 534 N CA 0.194 53.160 53.050 -0.139 0.000 0.688 534 N CB -0.761 37.635 38.487 -0.152 0.000 0.957 534 N HN 0.197 nan 8.380 nan 0.000 0.551 535 P HA 0.112 nan 4.420 nan 0.000 0.267 535 P C -0.555 176.708 177.300 -0.062 0.000 1.209 535 P CA 0.209 63.243 63.100 -0.110 0.000 0.763 535 P CB 0.893 32.539 31.700 -0.090 0.000 0.816 536 V N 5.321 125.256 119.914 0.034 0.000 2.623 536 V HA 0.228 4.348 4.120 -0.000 0.000 0.304 536 V C -0.137 176.115 176.094 0.264 0.000 1.054 536 V CA -0.781 61.618 62.300 0.164 0.000 0.882 536 V CB 1.689 33.672 31.823 0.267 0.000 1.002 536 V HN 0.375 nan 8.190 nan 0.000 0.424 537 F N 4.151 124.099 119.950 -0.003 0.000 2.543 537 F HA 0.537 5.064 4.527 0.001 0.000 0.375 537 F C 0.607 176.371 175.800 -0.060 0.000 1.075 537 F CA 0.052 58.031 58.000 -0.036 0.000 1.225 537 F CB 0.572 39.526 39.000 -0.077 0.000 1.099 537 F HN 0.616 nan 8.300 nan 0.000 0.561 538 A N 6.112 128.634 122.820 -0.497 0.000 2.335 538 A HA 0.694 5.014 4.320 -0.000 0.000 0.304 538 A C -1.539 175.843 177.584 -0.336 0.000 1.118 538 A CA -0.661 51.116 52.037 -0.433 0.000 0.757 538 A CB 0.988 19.570 19.000 -0.696 0.000 1.188 538 A HN 0.513 nan 8.150 nan 0.000 0.460 539 V N 3.278 122.991 119.914 -0.334 0.000 2.384 539 V HA 0.793 4.913 4.120 -0.000 0.000 0.287 539 V C -0.335 175.634 176.094 -0.209 0.000 1.020 539 V CA -0.283 61.769 62.300 -0.413 0.000 0.850 539 V CB -0.119 31.171 31.823 -0.889 0.000 0.987 539 V HN 0.986 nan 8.190 nan 0.000 0.436 540 F N 2.117 121.870 119.950 -0.329 0.000 3.052 540 F HA 0.843 5.370 4.527 -0.000 0.000 0.323 540 F C -0.958 174.792 175.800 -0.085 0.000 1.178 540 F CA -1.191 56.693 58.000 -0.194 0.000 0.892 540 F CB 1.895 40.778 39.000 -0.195 0.000 1.416 540 F HN 0.464 nan 8.300 nan 0.000 0.488 541 K N -0.253 120.217 120.400 0.117 0.000 2.469 541 K HA 0.301 4.621 4.320 -0.000 0.000 0.268 541 K C -0.271 176.488 176.600 0.265 0.000 1.027 541 K CA -0.359 55.985 56.287 0.096 0.000 0.893 541 K CB 1.880 34.433 32.500 0.088 0.000 1.460 541 K HN 0.686 nan 8.250 nan 0.000 0.449 542 D N 0.756 121.296 120.400 0.233 0.000 2.191 542 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 542 D C 0.174 176.588 176.300 0.189 0.000 1.007 542 D CA 1.748 55.877 54.000 0.215 0.000 0.865 542 D CB -0.046 40.832 40.800 0.131 0.000 0.929 542 D HN 0.392 nan 8.370 nan 0.000 0.447 543 N N 0.274 119.063 118.700 0.148 0.000 2.497 543 N HA 0.202 4.942 4.740 -0.000 0.000 0.284 543 N C -1.027 174.543 175.510 0.100 0.000 1.459 543 N CA -0.056 53.061 53.050 0.113 0.000 0.899 543 N CB 1.295 39.830 38.487 0.080 0.000 1.316 543 N HN 0.311 nan 8.380 nan 0.000 0.500 544 E N 0.311 120.587 120.200 0.128 0.000 3.287 544 E HA 0.146 4.496 4.350 -0.000 0.000 0.355 544 E C -1.574 175.104 176.600 0.130 0.000 1.027 544 E CA -0.363 56.098 56.400 0.101 0.000 0.840 544 E CB 0.784 30.537 29.700 0.088 0.000 1.273 544 E HN 0.035 nan 8.360 nan 0.000 0.458 545 I N 6.762 127.371 120.570 0.065 0.000 2.312 545 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 545 I C 1.326 177.465 176.117 0.037 0.000 1.031 545 I CA -0.315 61.009 61.300 0.039 0.000 1.293 545 I CB 0.722 38.655 38.000 -0.111 0.000 1.403 545 I HN 0.660 nan 8.210 nan 0.000 0.484 546 L N 7.191 128.433 121.223 0.032 0.000 1.973 546 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 546 L C 0.042 177.073 176.870 0.269 0.000 1.073 546 L CA 1.235 56.161 54.840 0.143 0.000 0.746 546 L CB -0.440 41.735 42.059 0.193 0.000 0.891 546 L HN 0.573 nan 8.230 nan 0.000 0.433 547 Y N -2.690 117.617 120.300 0.011 0.000 2.544 547 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 547 Y C -0.636 175.268 175.900 0.006 0.000 1.062 547 Y CA -1.299 56.806 58.100 0.008 0.000 1.023 547 Y CB 1.122 39.589 38.460 0.011 0.000 1.308 547 Y HN -0.081 nan 8.280 nan 0.000 0.457 548 Q N 0.699 120.547 119.800 0.080 0.000 3.017 548 Q HA 0.848 5.188 4.340 -0.000 0.000 0.299 548 Q C -1.821 174.256 176.000 0.128 0.000 1.046 548 Q CA -1.567 54.250 55.803 0.023 0.000 0.821 548 Q CB 3.251 31.973 28.738 -0.026 0.000 1.481 548 Q HN 0.646 nan 8.270 nan 0.000 0.494 549 V N 1.559 121.559 119.914 0.143 0.000 2.882 549 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 549 V C -2.817 173.340 176.094 0.105 0.000 1.273 549 V CA -1.756 60.619 62.300 0.125 0.000 0.949 549 V CB 2.490 34.385 31.823 0.120 0.000 1.071 549 V HN 0.568 nan 8.190 nan 0.000 0.432 550 P HA 0.317 nan 4.420 nan 0.000 0.282 550 P C 0.563 177.856 177.300 -0.013 0.000 1.274 550 P CA -0.057 63.063 63.100 0.034 0.000 0.770 550 P CB 1.423 33.139 31.700 0.027 0.000 0.867 551 L N 1.973 123.152 121.223 -0.073 0.000 2.395 551 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 551 L C 1.354 178.180 176.870 -0.072 0.000 1.130 551 L CA 0.966 55.702 54.840 -0.174 0.000 0.826 551 L CB -0.192 41.595 42.059 -0.453 0.000 0.941 551 L HN 0.464 nan 8.230 nan 0.000 0.451 552 A N -1.228 121.567 122.820 -0.042 0.000 2.525 552 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 552 A C -0.503 177.074 177.584 -0.012 0.000 1.268 552 A CA -0.670 51.362 52.037 -0.008 0.000 0.712 552 A CB 0.532 19.524 19.000 -0.014 0.000 1.320 552 A HN 0.025 nan 8.150 nan 0.000 0.456 553 E N -0.462 119.731 120.200 -0.012 0.000 2.455 553 E HA 0.012 4.362 4.350 -0.000 0.000 0.259 553 E C -0.199 176.381 176.600 -0.034 0.000 1.245 553 E CA 0.091 56.480 56.400 -0.019 0.000 1.013 553 E CB 0.272 29.959 29.700 -0.021 0.000 0.978 553 E HN 0.544 nan 8.360 nan 0.000 0.479 554 D N 0.467 120.848 120.400 -0.032 0.000 2.178 554 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 554 D C 0.664 176.930 176.300 -0.056 0.000 0.974 554 D CA 1.196 55.172 54.000 -0.040 0.000 0.841 554 D CB -0.055 40.727 40.800 -0.030 0.000 0.953 554 D HN 0.398 nan 8.370 nan 0.000 0.478 555 D N -0.842 119.524 120.400 -0.057 0.000 2.501 555 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 555 D C -0.198 176.043 176.300 -0.098 0.000 1.202 555 D CA -0.223 53.735 54.000 -0.071 0.000 0.829 555 D CB -0.777 39.989 40.800 -0.056 0.000 1.023 555 D HN -0.049 nan 8.370 nan 0.000 0.499 556 T N -0.700 113.796 114.554 -0.096 0.000 2.851 556 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 556 T C 0.308 174.908 174.700 -0.167 0.000 0.977 556 T CA -0.841 61.184 62.100 -0.124 0.000 1.126 556 T CB 0.689 69.512 68.868 -0.075 0.000 0.916 556 T HN -0.099 nan 8.240 nan 0.000 0.529 557 N N 2.027 120.557 118.700 -0.283 0.000 2.497 557 N HA 0.563 5.303 4.740 -0.000 0.000 0.271 557 N C -0.238 175.176 175.510 -0.160 0.000 1.142 557 N CA -0.349 52.525 53.050 -0.292 0.000 0.965 557 N CB 1.202 39.340 38.487 -0.581 0.000 1.077 557 N HN 1.005 nan 8.380 nan 0.000 0.462 558 A N 0.901 123.669 122.820 -0.087 0.000 2.530 558 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 558 A C 0.144 177.726 177.584 -0.003 0.000 1.172 558 A CA -0.330 51.694 52.037 -0.021 0.000 0.733 558 A CB 1.943 20.923 19.000 -0.034 0.000 1.320 558 A HN 0.650 nan 8.150 nan 0.000 0.419 559 Q N -0.492 119.326 119.800 0.030 0.000 1.594 559 Q HA 0.305 4.645 4.340 -0.000 0.000 0.145 559 Q C -0.535 175.503 176.000 0.064 0.000 0.421 559 Q CA -0.082 55.744 55.803 0.038 0.000 0.726 559 Q CB 0.382 29.157 28.738 0.060 0.000 0.772 559 Q HN 0.583 nan 8.270 nan 0.000 0.187 560 K N 2.589 123.045 120.400 0.094 0.000 2.296 560 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 560 K C -1.031 175.659 176.600 0.150 0.000 1.088 560 K CA -0.081 56.287 56.287 0.136 0.000 0.980 560 K CB 0.740 33.302 32.500 0.104 0.000 1.430 560 K HN 0.447 nan 8.250 nan 0.000 0.441 561 T N 1.314 115.978 114.554 0.183 0.000 2.913 561 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 561 T C 0.309 175.158 174.700 0.248 0.000 1.008 561 T CA -0.677 61.523 62.100 0.168 0.000 1.067 561 T CB 0.818 69.750 68.868 0.107 0.000 0.996 561 T HN 0.403 nan 8.240 nan 0.000 0.513 562 I N 0.563 121.253 120.570 0.201 0.000 2.894 562 I HA 0.498 4.668 4.170 -0.000 0.000 0.302 562 I C -0.613 175.595 176.117 0.152 0.000 1.188 562 I CA -1.027 60.404 61.300 0.218 0.000 1.014 562 I CB 2.910 41.022 38.000 0.188 0.000 1.242 562 I HN 0.666 nan 8.210 nan 0.000 0.430 563 T N 2.055 116.676 114.554 0.113 0.000 2.952 563 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 563 T C -1.594 173.145 174.700 0.065 0.000 1.064 563 T CA -0.663 61.490 62.100 0.088 0.000 1.008 563 T CB 1.830 70.747 68.868 0.082 0.000 1.078 563 T HN 0.444 nan 8.240 nan 0.000 0.459 564 D N 2.007 122.373 120.400 -0.056 0.000 2.479 564 D HA 0.379 5.019 4.640 -0.000 0.000 0.246 564 D C -0.495 175.498 176.300 -0.512 0.000 1.336 564 D CA -0.203 53.692 54.000 -0.175 0.000 0.967 564 D CB 1.019 41.912 40.800 0.156 0.000 1.275 564 D HN 0.470 nan 8.370 nan 0.000 0.577 565 c N 1.806 119.469 118.600 -1.562 0.000 2.345 565 c HA 0.906 5.476 4.570 -0.000 0.000 0.370 565 c C -0.117 173.711 174.090 -0.436 0.000 1.209 565 c CA -0.636 55.052 56.329 -1.069 0.000 2.133 565 c CB 0.147 42.027 42.510 -1.049 0.000 2.293 565 c HN 0.663 nan 8.230 nan 0.000 0.544 566 F N -2.008 117.880 119.950 -0.103 0.000 2.877 566 F HA 0.679 5.206 4.527 0.000 0.000 0.319 566 F C -1.580 174.275 175.800 0.091 0.000 1.174 566 F CA -1.460 56.556 58.000 0.027 0.000 0.903 566 F CB 0.352 39.373 39.000 0.035 0.000 1.357 566 F HN 0.291 nan 8.300 nan 0.000 0.472 567 L N 2.189 123.649 121.223 0.395 0.000 2.289 567 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 567 L C -1.109 176.000 176.870 0.399 0.000 1.049 567 L CA -1.012 54.022 54.840 0.322 0.000 0.804 567 L CB 1.605 43.782 42.059 0.198 0.000 1.195 567 L HN 0.603 nan 8.230 nan 0.000 0.428 568 L N 3.862 125.331 121.223 0.410 0.000 2.296 568 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 568 L C 0.408 177.387 176.870 0.183 0.000 1.023 568 L CA 0.175 55.153 54.840 0.230 0.000 0.812 568 L CB 0.931 43.033 42.059 0.071 0.000 1.223 568 L HN 0.649 nan 8.230 nan 0.000 0.421 569 E N 4.357 124.613 120.200 0.094 0.000 2.403 569 E HA -0.314 4.036 4.350 -0.000 0.000 0.241 569 E C -0.224 176.435 176.600 0.098 0.000 1.201 569 E CA 0.736 57.182 56.400 0.076 0.000 0.721 569 E CB -1.047 28.692 29.700 0.064 0.000 1.245 569 E HN 0.875 nan 8.360 nan 0.000 0.392 570 N N -3.489 115.276 118.700 0.108 0.000 2.967 570 N HA -0.154 4.586 4.740 -0.000 0.000 0.241 570 N C -0.689 174.887 175.510 0.110 0.000 0.983 570 N CA 1.241 54.349 53.050 0.097 0.000 0.918 570 N CB -1.331 37.197 38.487 0.069 0.000 1.109 570 N HN 0.189 nan 8.380 nan 0.000 0.567 571 V N 0.465 120.476 119.914 0.162 0.000 2.876 571 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 571 V C 0.331 176.532 176.094 0.177 0.000 1.085 571 V CA -1.014 61.372 62.300 0.144 0.000 0.945 571 V CB 2.196 34.108 31.823 0.148 0.000 1.017 571 V HN 0.028 nan 8.190 nan 0.000 0.428 572 I N 2.673 123.257 120.570 0.025 0.000 2.379 572 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 572 I C -0.486 175.526 176.117 -0.174 0.000 1.063 572 I CA 0.497 61.779 61.300 -0.030 0.000 1.351 572 I CB 0.065 38.028 38.000 -0.062 0.000 1.410 572 I HN 0.523 nan 8.210 nan 0.000 0.505 573 W N 5.254 126.379 121.300 -0.290 0.000 2.689 573 W HA 0.644 5.304 4.660 0.000 0.000 0.340 573 W C -0.887 175.192 176.519 -0.733 0.000 1.060 573 W CA -0.282 56.812 57.345 -0.418 0.000 1.218 573 W CB 1.893 31.160 29.460 -0.322 0.000 1.410 573 W HN 0.311 nan 8.180 nan 0.000 0.528 574 c N 4.814 123.282 118.600 -0.221 0.000 2.364 574 c HA 0.457 5.027 4.570 -0.000 0.000 0.324 574 c C -0.003 174.055 174.090 -0.053 0.000 1.234 574 c CA -0.808 55.362 56.329 -0.265 0.000 1.417 574 c CB -0.371 42.131 42.510 -0.013 0.000 2.101 574 c HN 0.328 nan 8.230 nan 0.000 0.466 575 I N 3.008 123.566 120.570 -0.020 0.000 2.720 575 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 575 I C 0.746 176.933 176.117 0.118 0.000 1.090 575 I CA 0.873 62.256 61.300 0.138 0.000 1.384 575 I CB 1.544 39.683 38.000 0.231 0.000 1.420 575 I HN 0.712 nan 8.210 nan 0.000 0.575 576 S N 5.177 120.977 115.700 0.167 0.000 2.709 576 S HA 0.684 5.154 4.470 -0.000 0.000 0.302 576 S C -0.338 174.385 174.600 0.204 0.000 1.127 576 S CA -0.541 57.777 58.200 0.197 0.000 0.905 576 S CB 2.474 65.815 63.200 0.235 0.000 1.151 576 S HN 0.437 nan 8.310 nan 0.000 0.510 577 L N 0.443 121.785 121.223 0.197 0.000 2.755 577 L HA 0.935 5.275 4.340 -0.000 0.000 0.243 577 L C -1.037 175.974 176.870 0.236 0.000 1.579 577 L CA -0.383 54.578 54.840 0.202 0.000 1.669 577 L CB 0.978 43.136 42.059 0.165 0.000 2.294 577 L HN 0.589 nan 8.230 nan 0.000 0.588 578 V N -0.848 119.190 119.914 0.207 0.000 3.143 578 V HA 0.243 4.363 4.120 -0.000 0.000 0.264 578 V C -1.659 174.531 176.094 0.161 0.000 1.874 578 V CA -1.069 61.338 62.300 0.179 0.000 0.968 578 V CB 1.636 33.586 31.823 0.211 0.000 1.351 578 V HN 0.708 nan 8.190 nan 0.000 0.459 579 E N 1.456 121.735 120.200 0.132 0.000 2.182 579 E HA 0.689 5.039 4.350 -0.000 0.000 0.258 579 E C -1.585 175.098 176.600 0.139 0.000 0.879 579 E CA -0.356 56.121 56.400 0.129 0.000 0.754 579 E CB 1.893 31.657 29.700 0.106 0.000 1.162 579 E HN 0.570 nan 8.360 nan 0.000 0.419 580 I N 4.746 125.415 120.570 0.165 0.000 2.608 580 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 580 I C -1.609 174.643 176.117 0.225 0.000 1.049 580 I CA -0.735 60.659 61.300 0.156 0.000 1.063 580 I CB 1.208 39.315 38.000 0.177 0.000 1.248 580 I HN 0.580 nan 8.210 nan 0.000 0.424 581 Y N 5.043 125.363 120.300 0.034 0.000 2.713 581 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 581 Y C -2.262 173.647 175.900 0.015 0.000 1.222 581 Y CA -1.108 57.005 58.100 0.022 0.000 1.061 581 Y CB 1.185 39.651 38.460 0.011 0.000 1.314 581 Y HN 0.427 nan 8.280 nan 0.000 0.453 582 D N 1.374 121.821 120.400 0.078 0.000 2.481 582 D HA 0.297 4.937 4.640 -0.000 0.000 0.244 582 D C -0.964 175.394 176.300 0.097 0.000 1.057 582 D CA -0.415 53.566 54.000 -0.031 0.000 0.848 582 D CB 2.518 43.342 40.800 0.040 0.000 1.388 582 D HN 0.726 nan 8.370 nan 0.000 0.475 583 T N 1.036 115.585 114.554 -0.009 0.000 2.829 583 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 583 T C 1.143 175.896 174.700 0.088 0.000 0.970 583 T CA 0.782 62.931 62.100 0.082 0.000 1.168 583 T CB 0.891 69.769 68.868 0.017 0.000 0.911 583 T HN 0.708 nan 8.240 nan 0.000 0.535 584 G N 3.699 112.566 108.800 0.112 0.000 2.391 584 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.204 584 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.204 584 G C -0.225 174.717 174.900 0.069 0.000 1.012 584 G CA -0.613 44.528 45.100 0.069 0.000 0.651 584 G HN 0.643 nan 8.290 nan 0.000 0.494 585 D N 1.109 121.576 120.400 0.112 0.000 2.443 585 D HA 0.554 5.194 4.640 -0.000 0.000 0.239 585 D C 1.296 177.602 176.300 0.010 0.000 1.136 585 D CA 0.764 54.812 54.000 0.079 0.000 0.879 585 D CB 1.516 42.403 40.800 0.144 0.000 1.195 585 D HN 0.102 nan 8.370 nan 0.000 0.443 586 S N -0.058 115.634 115.700 -0.013 0.000 2.371 586 S HA 0.092 4.562 4.470 -0.000 0.000 0.219 586 S C 0.662 175.222 174.600 -0.067 0.000 1.040 586 S CA 0.029 58.208 58.200 -0.035 0.000 0.958 586 S CB 0.505 63.691 63.200 -0.022 0.000 0.860 586 S HN 0.255 nan 8.310 nan 0.000 0.487 587 V N 2.054 121.928 119.914 -0.067 0.000 2.628 587 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 587 V C -0.784 175.245 176.094 -0.108 0.000 1.045 587 V CA -0.589 61.657 62.300 -0.089 0.000 0.905 587 V CB 1.716 33.500 31.823 -0.066 0.000 0.997 587 V HN 0.272 nan 8.190 nan 0.000 0.436 588 I N 5.605 126.083 120.570 -0.155 0.000 2.389 588 I HA 0.676 4.846 4.170 -0.000 0.000 0.288 588 I C -0.095 175.961 176.117 -0.102 0.000 0.999 588 I CA -0.441 60.757 61.300 -0.169 0.000 1.129 588 I CB 1.403 39.167 38.000 -0.393 0.000 1.288 588 I HN 0.757 nan 8.210 nan 0.000 0.444 589 R N 5.082 125.561 120.500 -0.035 0.000 2.710 589 R HA 0.663 5.003 4.340 -0.000 0.000 0.270 589 R C -3.216 173.109 176.300 0.040 0.000 1.021 589 R CA -1.976 54.110 56.100 -0.023 0.000 0.889 589 R CB 0.957 31.228 30.300 -0.047 0.000 1.243 589 R HN 0.086 nan 8.270 nan 0.000 0.464 590 P HA 0.103 nan 4.420 nan 0.000 0.268 590 P C -1.102 176.251 177.300 0.088 0.000 1.205 590 P CA -0.192 62.973 63.100 0.109 0.000 0.771 590 P CB 0.553 32.343 31.700 0.150 0.000 0.858 591 K N 1.790 122.259 120.400 0.114 0.000 2.267 591 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 591 K C -0.612 175.996 176.600 0.013 0.000 0.954 591 K CA -0.942 55.349 56.287 0.008 0.000 0.824 591 K CB 1.658 34.155 32.500 -0.006 0.000 1.167 591 K HN 0.365 nan 8.250 nan 0.000 0.431 592 L N 2.650 123.746 121.223 -0.210 0.000 2.307 592 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 592 L C -1.226 175.442 176.870 -0.338 0.000 1.023 592 L CA -0.666 54.089 54.840 -0.142 0.000 0.810 592 L CB 0.656 42.603 42.059 -0.188 0.000 1.231 592 L HN 0.493 nan 8.230 nan 0.000 0.423 593 F N 2.352 122.288 119.950 -0.022 0.000 2.507 593 F HA 0.546 5.073 4.527 0.000 0.000 0.328 593 F C 0.577 176.366 175.800 -0.017 0.000 1.136 593 F CA -0.644 57.335 58.000 -0.035 0.000 0.930 593 F CB 1.689 40.648 39.000 -0.068 0.000 1.166 593 F HN 0.453 nan 8.300 nan 0.000 0.436 594 A N 2.267 125.199 122.820 0.186 0.000 2.346 594 A HA 0.731 5.051 4.320 -0.000 0.000 0.252 594 A C -0.634 177.091 177.584 0.235 0.000 1.089 594 A CA -0.337 51.890 52.037 0.317 0.000 0.797 594 A CB 0.736 19.980 19.000 0.408 0.000 1.047 594 A HN 0.617 nan 8.150 nan 0.000 0.494 595 V N 1.786 121.804 119.914 0.174 0.000 2.671 595 V HA 0.199 4.319 4.120 -0.000 0.000 0.292 595 V C -0.179 175.528 176.094 -0.646 0.000 1.115 595 V CA -0.667 61.451 62.300 -0.303 0.000 0.918 595 V CB 1.604 33.001 31.823 -0.711 0.000 1.036 595 V HN 1.069 nan 8.190 nan 0.000 0.445 596 K N 4.714 124.402 120.400 -1.188 0.000 2.295 596 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 596 K C -0.472 175.773 176.600 -0.592 0.000 1.011 596 K CA -0.474 54.975 56.287 -1.397 0.000 0.953 596 K CB 0.723 32.434 32.500 -1.315 0.000 0.956 596 K HN 0.435 nan 8.250 nan 0.000 0.477 597 I N 6.042 126.348 120.570 -0.440 0.000 2.325 597 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 597 I C -2.048 173.987 176.117 -0.138 0.000 1.019 597 I CA -3.083 58.121 61.300 -0.159 0.000 1.302 597 I CB 0.565 38.514 38.000 -0.085 0.000 1.401 597 I HN 0.594 nan 8.210 nan 0.000 0.485 598 P HA 0.065 nan 4.420 nan 0.000 0.264 598 P C 0.401 177.650 177.300 -0.085 0.000 1.183 598 P CA 0.055 63.093 63.100 -0.105 0.000 0.763 598 P CB 0.726 32.336 31.700 -0.149 0.000 0.807 599 A N 4.306 127.079 122.820 -0.079 0.000 1.824 599 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 599 A C 0.970 178.514 177.584 -0.066 0.000 1.209 599 A CA 1.225 53.229 52.037 -0.056 0.000 0.614 599 A CB -0.783 18.192 19.000 -0.041 0.000 0.852 599 A HN 0.614 nan 8.150 nan 0.000 0.447 600 Q N -1.338 118.418 119.800 -0.074 0.000 2.260 600 Q HA 0.288 4.628 4.340 -0.000 0.000 0.238 600 Q C -0.650 175.275 176.000 -0.126 0.000 0.948 600 Q CA -0.531 55.224 55.803 -0.079 0.000 0.895 600 Q CB 1.045 29.748 28.738 -0.059 0.000 1.218 600 Q HN 0.499 nan 8.270 nan 0.000 0.470 601 c N 1.645 120.169 118.600 -0.127 0.000 2.882 601 c HA 0.264 4.834 4.570 -0.000 0.000 0.492 601 c C 1.093 175.107 174.090 -0.127 0.000 1.279 601 c CA -0.077 56.149 56.329 -0.172 0.000 1.551 601 c CB -1.711 40.709 42.510 -0.150 0.000 2.037 601 c HN 0.578 nan 8.230 nan 0.000 0.625 602 S N 0.081 115.715 115.700 -0.111 0.000 2.753 602 S HA 0.474 4.944 4.470 -0.000 0.000 0.302 602 S C -0.002 174.547 174.600 -0.085 0.000 1.104 602 S CA -0.497 57.656 58.200 -0.079 0.000 0.968 602 S CB 0.662 63.828 63.200 -0.057 0.000 1.278 602 S HN 0.599 nan 8.310 nan 0.000 0.549 603 E N 0.000 120.164 120.200 -0.060 0.000 2.725 603 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 603 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 603 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440