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 2c5d_1_A DATA FIRST_RESID 279 DATA SEQUENCE DILPcVPFSV AKSVKSLYLG RMFSGTPVIR LRFKRLQPTR LVAEFDFRTF DATA SEQUENCE DPEGILLFAG GHQDSTWIVL ALRAGRLELQ LRYNGVGRVT SSGPVINHGM DATA SEQUENCE WQTISVEELA RNLVIKVNRD AVMKIAVAGD LFQPERGLYH LNLTVGGIPF DATA SEQUENCE HEKDLVQPIN PRLDGcMRSW NWLNGEDTTI QETVKVNTRM QcFSVTERGS DATA SEQUENCE FYPGSGFAFY SLDYMXXXXX XXXXXTWEVE VVAHIRPAAD TGVLFALWAP DATA SEQUENCE DLRAVPLSVA LVDXXXXXXX XKQLVVLAVE HTALALMEIK VcDGQEHVVT DATA SEQUENCE VSLRDGEATL EVDGTRGQSE VSAAQLQERL AVLERHLRSP VLTFAGGLPD DATA SEQUENCE VPVTSAPVTA FYRGcMTLEV NRRLLDLDEA AYKHSDITAH ScPPVEPAA 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 279 D HA 0.000 nan 4.640 nan 0.000 0.175 279 D C 0.000 176.324 176.300 0.040 0.000 2.045 279 D CA 0.000 54.022 54.000 0.036 0.000 0.868 279 D CB 0.000 40.821 40.800 0.034 0.000 0.688 280 I N -0.918 119.680 120.570 0.047 0.000 2.440 280 I HA 0.647 4.817 4.170 0.000 0.000 0.294 280 I C -0.754 175.396 176.117 0.056 0.000 0.995 280 I CA -0.538 60.793 61.300 0.052 0.000 1.306 280 I CB 1.117 39.153 38.000 0.061 0.000 1.407 280 I HN 0.168 nan 8.210 nan 0.000 0.501 281 L N 4.756 126.013 121.223 0.057 0.000 2.333 281 L HA 0.580 4.920 4.340 0.000 0.000 0.263 281 L C -2.395 174.517 176.870 0.070 0.000 1.014 281 L CA -1.997 52.878 54.840 0.059 0.000 0.820 281 L CB 1.900 43.990 42.059 0.051 0.000 1.352 281 L HN 0.414 nan 8.230 nan 0.000 0.421 282 P HA 0.029 nan 4.420 nan 0.000 0.268 282 P C 0.518 177.875 177.300 0.095 0.000 1.282 282 P CA -0.339 62.821 63.100 0.099 0.000 0.880 282 P CB 0.209 31.976 31.700 0.111 0.000 0.971 283 c N 1.973 120.632 118.600 0.099 0.000 2.500 283 c HA 0.170 4.740 4.570 0.000 0.000 0.273 283 c C 0.671 174.812 174.090 0.085 0.000 1.428 283 c CA -0.190 56.189 56.329 0.083 0.000 1.766 283 c CB -0.920 41.638 42.510 0.080 0.000 1.817 283 c HN 0.299 nan 8.230 nan 0.000 0.543 284 V N 2.822 122.807 119.914 0.119 0.000 2.629 284 V HA 0.366 4.486 4.120 0.000 0.000 0.263 284 V C -2.360 173.835 176.094 0.168 0.000 0.959 284 V CA -0.969 61.392 62.300 0.101 0.000 0.869 284 V CB 1.201 33.089 31.823 0.108 0.000 1.060 284 V HN 0.250 nan 8.190 nan 0.000 0.474 285 P HA 0.412 nan 4.420 nan 0.000 0.274 285 P C -0.972 176.418 177.300 0.151 0.000 1.231 285 P CA -0.094 63.123 63.100 0.196 0.000 0.790 285 P CB 1.248 33.012 31.700 0.106 0.000 0.951 286 F N -0.733 119.210 119.950 -0.013 0.000 2.541 286 F HA 0.248 4.775 4.527 0.000 0.000 0.331 286 F C 1.306 177.021 175.800 -0.142 0.000 1.057 286 F CA -0.723 57.216 58.000 -0.101 0.000 0.975 286 F CB 0.945 39.825 39.000 -0.200 0.000 1.246 286 F HN 0.121 nan 8.300 nan 0.000 0.484 287 S N 1.169 116.851 115.700 -0.030 0.000 3.900 287 S HA 0.148 4.618 4.470 0.000 0.000 0.248 287 S C 0.115 174.634 174.600 -0.135 0.000 1.310 287 S CA -0.336 57.819 58.200 -0.077 0.000 0.915 287 S CB -0.666 62.478 63.200 -0.093 0.000 1.588 287 S HN 0.347 nan 8.310 nan 0.000 0.472 288 V N 2.967 122.839 119.914 -0.070 0.000 2.159 288 V HA 0.179 4.299 4.120 0.000 0.000 0.296 288 V C 0.791 176.910 176.094 0.042 0.000 1.762 288 V CA -0.252 62.025 62.300 -0.038 0.000 1.708 288 V CB -1.223 30.627 31.823 0.046 0.000 1.484 288 V HN 0.736 nan 8.190 nan 0.000 0.512 289 A N 2.742 125.579 122.820 0.027 0.000 2.253 289 A HA 0.623 4.943 4.320 0.000 0.000 0.316 289 A C 0.488 178.147 177.584 0.126 0.000 1.327 289 A CA -0.654 51.421 52.037 0.062 0.000 0.917 289 A CB 0.615 19.633 19.000 0.031 0.000 1.162 289 A HN 0.363 nan 8.150 nan 0.000 0.535 290 K N 0.546 121.018 120.400 0.120 0.000 2.583 290 K HA 0.466 4.786 4.320 0.000 0.000 0.266 290 K C 0.051 176.707 176.600 0.095 0.000 1.037 290 K CA -0.225 56.131 56.287 0.115 0.000 0.996 290 K CB 0.722 33.263 32.500 0.068 0.000 1.307 290 K HN 0.550 nan 8.250 nan 0.000 0.502 291 S N 0.719 116.472 115.700 0.088 0.000 2.381 291 S HA 0.121 4.591 4.470 0.000 0.000 0.193 291 S C 0.713 175.363 174.600 0.084 0.000 1.287 291 S CA -0.498 57.755 58.200 0.088 0.000 1.199 291 S CB -0.211 63.063 63.200 0.124 0.000 1.214 291 S HN 0.346 nan 8.310 nan 0.000 0.444 292 V N 2.606 122.557 119.914 0.063 0.000 2.736 292 V HA -0.200 3.920 4.120 0.000 0.000 0.262 292 V C 1.476 177.613 176.094 0.072 0.000 1.114 292 V CA 1.823 64.160 62.300 0.063 0.000 1.133 292 V CB -1.095 30.753 31.823 0.041 0.000 0.703 292 V HN 0.647 nan 8.190 nan 0.000 0.495 293 K N 1.948 122.378 120.400 0.050 0.000 2.374 293 K HA 0.253 4.573 4.320 0.000 0.000 0.196 293 K C 1.030 177.680 176.600 0.083 0.000 1.023 293 K CA 0.600 56.892 56.287 0.008 0.000 1.103 293 K CB 0.050 32.505 32.500 -0.075 0.000 0.848 293 K HN 0.790 nan 8.250 nan 0.000 0.528 294 S N 0.144 115.960 115.700 0.193 0.000 2.690 294 S HA 0.645 5.115 4.470 0.000 0.000 0.285 294 S C -0.682 174.179 174.600 0.434 0.000 1.135 294 S CA -0.912 57.495 58.200 0.345 0.000 1.020 294 S CB 0.841 64.231 63.200 0.318 0.000 1.159 294 S HN 0.060 nan 8.310 nan 0.000 0.534 295 L N 0.817 122.286 121.223 0.411 0.000 2.516 295 L HA 0.476 4.816 4.340 0.000 0.000 0.267 295 L C -1.883 175.123 176.870 0.227 0.000 0.957 295 L CA -0.667 54.313 54.840 0.234 0.000 0.860 295 L CB 1.657 43.716 42.059 -0.000 0.000 1.265 295 L HN 0.845 nan 8.230 nan 0.000 0.403 296 Y N 5.181 125.486 120.300 0.009 0.000 2.404 296 Y HA 0.396 4.946 4.550 0.000 0.000 0.344 296 Y C 0.401 176.263 175.900 -0.063 0.000 0.995 296 Y CA -0.671 57.408 58.100 -0.034 0.000 1.201 296 Y CB 1.025 39.434 38.460 -0.084 0.000 1.151 296 Y HN 0.725 nan 8.280 nan 0.000 0.517 297 L N 4.376 125.506 121.223 -0.155 0.000 2.341 297 L HA 0.117 4.457 4.340 0.000 0.000 0.214 297 L C 1.950 178.481 176.870 -0.566 0.000 1.115 297 L CA 0.920 55.578 54.840 -0.303 0.000 0.820 297 L CB -0.075 41.897 42.059 -0.146 0.000 0.944 297 L HN 0.888 nan 8.230 nan 0.000 0.452 298 G N -0.692 107.453 108.800 -1.092 0.000 3.233 298 G HA2 -0.043 3.917 3.960 0.000 0.000 0.227 298 G HA3 -0.043 3.917 3.960 0.000 0.000 0.227 298 G C 1.469 175.686 174.900 -1.140 0.000 1.175 298 G CA -0.358 44.165 45.100 -0.962 0.000 0.781 298 G HN 0.166 nan 8.290 nan 0.000 0.542 299 R N -0.245 119.482 120.500 -1.289 0.000 2.103 299 R HA -0.001 4.339 4.340 0.000 0.000 0.242 299 R C 0.706 176.855 176.300 -0.252 0.000 1.142 299 R CA 1.030 56.824 56.100 -0.510 0.000 0.960 299 R CB -0.163 29.998 30.300 -0.232 0.000 0.858 299 R HN 0.293 nan 8.270 nan 0.000 0.439 300 M N 0.207 119.651 119.600 -0.260 0.000 2.167 300 M HA 0.140 4.620 4.480 0.000 0.000 0.333 300 M C -0.228 175.999 176.300 -0.122 0.000 1.030 300 M CA -0.541 54.663 55.300 -0.160 0.000 0.963 300 M CB 1.674 34.179 32.600 -0.158 0.000 1.589 300 M HN -0.018 nan 8.290 nan 0.000 0.431 301 F N 2.306 122.120 119.950 -0.226 0.000 2.365 301 F HA -0.130 4.397 4.527 0.000 0.000 0.300 301 F C 2.189 177.879 175.800 -0.183 0.000 1.090 301 F CA 1.761 59.626 58.000 -0.225 0.000 1.408 301 F CB 0.135 38.959 39.000 -0.295 0.000 1.060 301 F HN 0.642 nan 8.300 nan 0.000 0.534 302 S N -0.395 115.167 115.700 -0.229 0.000 2.660 302 S HA 0.165 4.635 4.470 0.000 0.000 0.228 302 S C 1.831 176.255 174.600 -0.293 0.000 0.966 302 S CA 0.395 58.431 58.200 -0.273 0.000 0.940 302 S CB -1.133 61.987 63.200 -0.134 0.000 0.773 302 S HN 0.800 nan 8.310 nan 0.000 0.535 303 G N 0.824 109.435 108.800 -0.315 0.000 2.187 303 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 303 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 303 G C 0.170 174.916 174.900 -0.257 0.000 1.000 303 G CA 0.576 45.502 45.100 -0.290 0.000 0.718 303 G HN 0.608 nan 8.290 nan 0.000 0.519 304 T N 1.966 116.384 114.554 -0.226 0.000 2.913 304 T HA 0.452 4.802 4.350 0.000 0.000 0.297 304 T C -1.905 172.657 174.700 -0.230 0.000 1.029 304 T CA -0.499 61.474 62.100 -0.213 0.000 1.104 304 T CB 1.440 70.205 68.868 -0.171 0.000 0.964 304 T HN 0.073 nan 8.240 nan 0.000 0.532 305 P HA 0.078 nan 4.420 nan 0.000 0.271 305 P C 1.002 178.165 177.300 -0.228 0.000 1.216 305 P CA -0.358 62.591 63.100 -0.252 0.000 0.776 305 P CB 0.418 31.960 31.700 -0.262 0.000 0.881 306 V N 0.951 120.722 119.914 -0.239 0.000 3.217 306 V HA 0.137 4.257 4.120 0.000 0.000 0.264 306 V C 0.763 176.734 176.094 -0.205 0.000 1.135 306 V CA 1.050 63.220 62.300 -0.216 0.000 1.142 306 V CB -0.980 30.706 31.823 -0.228 0.000 0.754 306 V HN 0.351 nan 8.190 nan 0.000 0.484 307 I N -0.187 120.241 120.570 -0.236 0.000 2.743 307 I HA 0.535 4.705 4.170 0.000 0.000 0.292 307 I C -0.873 175.086 176.117 -0.263 0.000 1.343 307 I CA -0.683 60.473 61.300 -0.240 0.000 1.038 307 I CB 2.655 40.486 38.000 -0.282 0.000 1.311 307 I HN 0.025 nan 8.210 nan 0.000 0.426 308 R N 6.247 126.608 120.500 -0.231 0.000 2.532 308 R HA 0.744 5.084 4.340 0.000 0.000 0.297 308 R C -1.533 174.616 176.300 -0.252 0.000 0.984 308 R CA -0.730 55.231 56.100 -0.231 0.000 0.884 308 R CB 2.118 32.307 30.300 -0.186 0.000 1.182 308 R HN 0.413 nan 8.270 nan 0.000 0.442 309 L N 2.234 123.269 121.223 -0.315 0.000 2.334 309 L HA 0.645 4.985 4.340 0.000 0.000 0.273 309 L C -0.062 176.526 176.870 -0.470 0.000 1.013 309 L CA -0.977 53.593 54.840 -0.449 0.000 0.816 309 L CB 1.943 43.647 42.059 -0.591 0.000 1.278 309 L HN 0.457 nan 8.230 nan 0.000 0.431 310 R N 1.990 122.164 120.500 -0.544 0.000 2.473 310 R HA 0.500 4.840 4.340 0.000 0.000 0.303 310 R C -1.788 174.270 176.300 -0.404 0.000 1.002 310 R CA -0.439 55.452 56.100 -0.348 0.000 0.884 310 R CB 1.108 31.311 30.300 -0.162 0.000 1.173 310 R HN 0.396 nan 8.270 nan 0.000 0.464 311 F N 3.257 123.220 119.950 0.023 0.000 2.415 311 F HA 0.445 4.972 4.527 0.000 0.000 0.348 311 F C 0.407 176.281 175.800 0.124 0.000 1.119 311 F CA -0.593 57.468 58.000 0.100 0.000 1.069 311 F CB 1.644 40.758 39.000 0.191 0.000 1.124 311 F HN 0.124 nan 8.300 nan 0.000 0.472 312 K N 3.667 124.226 120.400 0.265 0.000 2.358 312 K HA 0.607 4.927 4.320 0.000 0.000 0.260 312 K C -0.784 175.906 176.600 0.150 0.000 0.956 312 K CA -0.932 55.407 56.287 0.086 0.000 0.834 312 K CB 2.243 34.755 32.500 0.019 0.000 1.102 312 K HN 0.551 nan 8.250 nan 0.000 0.431 313 R N 2.570 123.159 120.500 0.148 0.000 2.744 313 R HA 0.274 4.614 4.340 0.000 0.000 0.279 313 R C 0.607 176.983 176.300 0.127 0.000 0.977 313 R CA -0.621 55.556 56.100 0.128 0.000 0.906 313 R CB 0.987 31.335 30.300 0.081 0.000 1.197 313 R HN 0.386 nan 8.270 nan 0.000 0.463 314 L N 1.336 122.611 121.223 0.088 0.000 2.109 314 L HA 0.118 4.458 4.340 0.000 0.000 0.207 314 L C -0.025 176.959 176.870 0.190 0.000 1.086 314 L CA 1.954 56.857 54.840 0.106 0.000 0.760 314 L CB -0.426 41.666 42.059 0.055 0.000 0.910 314 L HN 0.687 nan 8.230 nan 0.000 0.437 315 Q N -1.550 118.300 119.800 0.085 0.000 2.416 315 Q HA 0.362 4.702 4.340 0.000 0.000 0.279 315 Q C -2.294 173.438 176.000 -0.446 0.000 1.101 315 Q CA -2.077 53.711 55.803 -0.026 0.000 0.830 315 Q CB 1.599 30.297 28.738 -0.067 0.000 1.402 315 Q HN -0.077 nan 8.270 nan 0.000 0.445 316 P HA -0.089 nan 4.420 nan 0.000 0.264 316 P C -1.181 175.720 177.300 -0.666 0.000 1.173 316 P CA 0.725 63.230 63.100 -0.992 0.000 0.761 316 P CB 0.427 31.779 31.700 -0.581 0.000 0.794 317 T N 2.883 116.971 114.554 -0.776 0.000 2.921 317 T HA 0.331 4.681 4.350 0.000 0.000 0.297 317 T C -0.498 173.838 174.700 -0.605 0.000 1.013 317 T CA -0.800 60.811 62.100 -0.815 0.000 0.990 317 T CB 1.328 69.367 68.868 -1.383 0.000 1.023 317 T HN 0.313 nan 8.240 nan 0.000 0.447 318 R N 3.003 123.301 120.500 -0.336 0.000 2.340 318 R HA 0.451 4.791 4.340 0.000 0.000 0.300 318 R C -0.470 175.790 176.300 -0.066 0.000 1.069 318 R CA -0.666 55.349 56.100 -0.142 0.000 0.984 318 R CB 0.402 30.641 30.300 -0.102 0.000 1.003 318 R HN 0.531 nan 8.270 nan 0.000 0.459 319 L N 5.092 126.358 121.223 0.071 0.000 2.380 319 L HA 0.336 4.676 4.340 0.000 0.000 0.273 319 L C -1.341 175.570 176.870 0.068 0.000 1.138 319 L CA 0.120 55.035 54.840 0.125 0.000 0.832 319 L CB 1.462 43.613 42.059 0.154 0.000 1.124 319 L HN 0.416 nan 8.230 nan 0.000 0.454 320 V N 5.025 124.983 119.914 0.073 0.000 2.653 320 V HA 0.781 4.901 4.120 0.000 0.000 0.298 320 V C -0.378 175.803 176.094 0.145 0.000 1.097 320 V CA -0.121 62.223 62.300 0.073 0.000 0.908 320 V CB 1.117 32.954 31.823 0.023 0.000 1.024 320 V HN 1.095 nan 8.190 nan 0.000 0.435 321 A N 3.878 126.811 122.820 0.189 0.000 2.386 321 A HA 0.989 5.309 4.320 0.000 0.000 0.311 321 A C -0.781 176.865 177.584 0.104 0.000 1.068 321 A CA -0.558 51.685 52.037 0.343 0.000 0.743 321 A CB 2.067 21.470 19.000 0.671 0.000 1.258 321 A HN 0.887 nan 8.150 nan 0.000 0.429 322 E N 0.688 120.858 120.200 -0.049 0.000 2.372 322 E HA 0.726 5.076 4.350 0.000 0.000 0.279 322 E C -1.692 174.714 176.600 -0.323 0.000 0.946 322 E CA -0.573 55.638 56.400 -0.316 0.000 0.769 322 E CB 1.705 31.290 29.700 -0.192 0.000 1.230 322 E HN 1.037 nan 8.360 nan 0.000 0.442 323 F N -0.330 119.636 119.950 0.026 0.000 2.799 323 F HA 0.467 4.994 4.527 0.000 0.000 0.316 323 F C -1.623 174.296 175.800 0.199 0.000 1.155 323 F CA -1.274 56.777 58.000 0.086 0.000 0.916 323 F CB 0.449 39.544 39.000 0.159 0.000 1.294 323 F HN 0.172 nan 8.300 nan 0.000 0.447 324 D N 1.292 122.000 120.400 0.512 0.000 2.177 324 D HA 0.570 5.210 4.640 0.000 0.000 0.247 324 D C -1.535 175.378 176.300 1.020 0.000 1.063 324 D CA 0.294 54.622 54.000 0.546 0.000 0.867 324 D CB 1.594 42.502 40.800 0.179 0.000 1.168 324 D HN 0.590 nan 8.370 nan 0.000 0.445 325 F N 1.924 122.343 119.950 0.781 0.000 2.581 325 F HA 0.477 5.004 4.527 0.000 0.000 0.311 325 F C -1.296 174.489 175.800 -0.025 0.000 1.113 325 F CA -0.915 57.363 58.000 0.464 0.000 0.935 325 F CB 1.444 40.705 39.000 0.435 0.000 1.232 325 F HN 0.174 nan 8.300 nan 0.000 0.445 326 R N 4.214 123.926 120.500 -1.314 0.000 2.575 326 R HA 0.704 5.044 4.340 0.000 0.000 0.293 326 R C -1.745 173.725 176.300 -1.383 0.000 0.983 326 R CA -0.255 54.947 56.100 -1.496 0.000 0.887 326 R CB 2.046 31.121 30.300 -2.041 0.000 1.184 326 R HN 0.901 nan 8.270 nan 0.000 0.445 327 T N 2.294 116.159 114.554 -1.147 0.000 2.775 327 T HA 0.375 4.725 4.350 0.000 0.000 0.320 327 T C -0.797 173.580 174.700 -0.539 0.000 1.597 327 T CA -0.427 61.215 62.100 -0.762 0.000 1.022 327 T CB 1.053 69.590 68.868 -0.551 0.000 1.485 327 T HN 0.526 nan 8.240 nan 0.000 0.494 328 F N -0.069 119.777 119.950 -0.174 0.000 2.619 328 F HA 0.293 4.820 4.527 0.000 0.000 0.281 328 F C 1.210 176.959 175.800 -0.086 0.000 1.065 328 F CA -0.650 57.301 58.000 -0.080 0.000 1.304 328 F CB 0.528 39.534 39.000 0.010 0.000 1.059 328 F HN 0.452 nan 8.300 nan 0.000 0.648 329 D N 2.737 123.134 120.400 -0.006 0.000 2.581 329 D HA -0.050 4.590 4.640 0.000 0.000 0.238 329 D C -2.000 174.227 176.300 -0.123 0.000 1.145 329 D CA -0.900 52.882 54.000 -0.364 0.000 0.866 329 D CB 1.352 41.886 40.800 -0.442 0.000 1.151 329 D HN 0.056 nan 8.370 nan 0.000 0.500 330 P HA 0.056 nan 4.420 nan 0.000 0.231 330 P C -0.211 177.091 177.300 0.003 0.000 1.168 330 P CA 0.472 63.576 63.100 0.006 0.000 0.779 330 P CB 0.434 32.161 31.700 0.044 0.000 0.844 331 E N -0.390 119.790 120.200 -0.033 0.000 2.292 331 E HA 0.581 4.931 4.350 0.000 0.000 0.272 331 E C -0.794 175.782 176.600 -0.041 0.000 0.881 331 E CA -0.904 55.486 56.400 -0.016 0.000 0.754 331 E CB 1.515 31.218 29.700 0.005 0.000 1.201 331 E HN 0.043 nan 8.360 nan 0.000 0.425 332 G N 2.545 111.324 108.800 -0.034 0.000 2.316 332 G HA2 0.259 4.219 3.960 0.000 0.000 0.296 332 G HA3 0.259 4.219 3.960 0.000 0.000 0.296 332 G C -1.659 173.196 174.900 -0.076 0.000 1.399 332 G CA -0.863 44.200 45.100 -0.062 0.000 0.833 332 G HN 0.475 nan 8.290 nan 0.000 0.565 333 I N 1.284 121.784 120.570 -0.116 0.000 2.362 333 I HA 0.255 4.425 4.170 0.000 0.000 0.289 333 I C 0.714 176.718 176.117 -0.187 0.000 0.994 333 I CA -0.696 60.527 61.300 -0.129 0.000 1.158 333 I CB 1.749 39.662 38.000 -0.144 0.000 1.315 333 I HN 0.379 nan 8.210 nan 0.000 0.451 334 L N 7.528 128.628 121.223 -0.204 0.000 2.022 334 L HA 0.169 4.509 4.340 0.000 0.000 0.204 334 L C 0.063 176.770 176.870 -0.271 0.000 1.076 334 L CA 1.621 56.268 54.840 -0.322 0.000 0.749 334 L CB -0.233 41.638 42.059 -0.312 0.000 0.903 334 L HN 0.568 nan 8.230 nan 0.000 0.439 335 L N -4.632 116.504 121.223 -0.146 0.000 2.582 335 L HA 0.524 4.864 4.340 0.000 0.000 0.257 335 L C -1.056 175.802 176.870 -0.020 0.000 0.974 335 L CA -0.888 53.870 54.840 -0.136 0.000 0.851 335 L CB 1.485 43.446 42.059 -0.163 0.000 1.424 335 L HN -0.074 nan 8.230 nan 0.000 0.412 336 F N 1.863 121.696 119.950 -0.195 0.000 2.480 336 F HA 0.956 5.483 4.527 0.000 0.000 0.329 336 F C -0.509 175.230 175.800 -0.101 0.000 1.091 336 F CA -0.196 57.712 58.000 -0.153 0.000 0.972 336 F CB 1.933 40.742 39.000 -0.319 0.000 1.150 336 F HN 1.009 nan 8.300 nan 0.000 0.467 337 A N 3.819 125.963 122.820 -1.126 0.000 2.456 337 A HA 0.812 5.132 4.320 0.000 0.000 0.288 337 A C -0.407 176.658 177.584 -0.865 0.000 1.042 337 A CA 0.125 51.671 52.037 -0.819 0.000 0.738 337 A CB 0.803 19.625 19.000 -0.298 0.000 1.266 337 A HN 1.942 nan 8.150 nan 0.000 0.407 338 G N 0.348 108.735 108.800 -0.687 0.000 2.373 338 G HA2 0.555 4.515 3.960 0.000 0.000 0.250 338 G HA3 0.555 4.515 3.960 0.000 0.000 0.250 338 G C 0.234 175.122 174.900 -0.019 0.000 1.304 338 G CA 0.286 45.222 45.100 -0.274 0.000 0.948 338 G HN 1.644 nan 8.290 nan 0.000 0.474 339 G N -1.432 107.481 108.800 0.188 0.000 3.365 339 G HA2 0.523 4.483 3.960 0.000 0.000 0.185 339 G HA3 0.523 4.483 3.960 0.000 0.000 0.185 339 G C 0.075 175.220 174.900 0.410 0.000 1.565 339 G CA 0.309 45.556 45.100 0.245 0.000 0.984 339 G HN 0.882 nan 8.290 nan 0.000 0.604 340 H N 0.518 119.718 119.070 0.216 0.000 2.582 340 H HA 0.113 4.669 4.556 0.000 0.000 0.345 340 H C 1.637 177.112 175.328 0.245 0.000 1.104 340 H CA -0.015 56.138 56.048 0.175 0.000 1.390 340 H CB 1.077 30.892 29.762 0.088 0.000 1.461 340 H HN 0.554 nan 8.280 nan 0.000 0.551 341 Q N 2.465 122.304 119.800 0.065 0.000 2.165 341 Q HA -0.251 4.089 4.340 0.000 0.000 0.215 341 Q C 0.308 176.174 176.000 -0.224 0.000 1.010 341 Q CA 2.425 58.020 55.803 -0.346 0.000 0.896 341 Q CB -0.067 28.287 28.738 -0.640 0.000 0.956 341 Q HN 0.837 nan 8.270 nan 0.000 0.413 342 D N -0.938 119.195 120.400 -0.445 0.000 2.559 342 D HA 0.092 4.732 4.640 0.000 0.000 0.234 342 D C 0.647 176.918 176.300 -0.049 0.000 1.226 342 D CA 0.088 53.984 54.000 -0.173 0.000 0.830 342 D CB 0.745 41.403 40.800 -0.236 0.000 1.028 342 D HN 0.048 nan 8.370 nan 0.000 0.492 343 S N 0.408 116.146 115.700 0.063 0.000 2.755 343 S HA 0.239 4.709 4.470 0.000 0.000 0.165 343 S C 0.289 174.918 174.600 0.048 0.000 0.723 343 S CA 0.790 59.042 58.200 0.087 0.000 0.867 343 S CB 0.358 63.649 63.200 0.152 0.000 0.740 343 S HN 0.383 nan 8.310 nan 0.000 0.568 344 T N 1.848 116.442 114.554 0.067 0.000 3.237 344 T HA 0.568 4.918 4.350 0.000 0.000 0.319 344 T C -1.467 173.187 174.700 -0.076 0.000 1.037 344 T CA -0.704 61.278 62.100 -0.197 0.000 1.048 344 T CB 0.676 69.302 68.868 -0.403 0.000 1.081 344 T HN 0.744 nan 8.240 nan 0.000 0.455 345 W N 4.309 125.541 121.300 -0.113 0.000 2.923 345 W HA 0.734 5.394 4.660 0.000 0.000 0.373 345 W C -2.037 174.487 176.519 0.007 0.000 1.205 345 W CA -1.524 55.775 57.345 -0.078 0.000 1.180 345 W CB 0.566 30.154 29.460 0.215 0.000 1.477 345 W HN 0.893 nan 8.180 nan 0.000 0.581 346 I N -0.184 120.589 120.570 0.339 0.000 2.894 346 I HA 0.834 5.004 4.170 0.000 0.000 0.302 346 I C -1.769 174.645 176.117 0.496 0.000 1.188 346 I CA -1.196 60.288 61.300 0.306 0.000 1.014 346 I CB 2.154 40.240 38.000 0.143 0.000 1.242 346 I HN 0.161 nan 8.210 nan 0.000 0.430 347 V N 4.957 125.158 119.914 0.477 0.000 2.686 347 V HA 0.458 4.578 4.120 0.000 0.000 0.306 347 V C -0.851 175.369 176.094 0.210 0.000 1.065 347 V CA -0.526 61.995 62.300 0.369 0.000 0.894 347 V CB 2.026 34.124 31.823 0.457 0.000 1.004 347 V HN 0.667 nan 8.190 nan 0.000 0.424 348 L N 5.031 126.331 121.223 0.128 0.000 2.280 348 L HA 0.942 5.282 4.340 0.000 0.000 0.287 348 L C 0.025 176.922 176.870 0.044 0.000 1.023 348 L CA 0.374 55.269 54.840 0.093 0.000 0.819 348 L CB 1.022 43.146 42.059 0.108 0.000 1.212 348 L HN 0.837 nan 8.230 nan 0.000 0.420 349 A N 4.385 127.230 122.820 0.042 0.000 2.530 349 A HA 0.818 5.138 4.320 0.000 0.000 0.288 349 A C -1.924 175.667 177.584 0.012 0.000 1.172 349 A CA -0.656 51.384 52.037 0.004 0.000 0.733 349 A CB 1.335 20.345 19.000 0.016 0.000 1.320 349 A HN 0.561 nan 8.150 nan 0.000 0.419 350 L N 0.938 122.161 121.223 0.001 0.000 2.305 350 L HA 0.683 5.023 4.340 0.000 0.000 0.284 350 L C 0.045 176.931 176.870 0.026 0.000 1.013 350 L CA 0.043 54.900 54.840 0.029 0.000 0.819 350 L CB 1.087 43.175 42.059 0.050 0.000 1.227 350 L HN 0.727 nan 8.230 nan 0.000 0.417 351 R N 4.284 124.806 120.500 0.036 0.000 2.515 351 R HA 0.608 4.948 4.340 0.000 0.000 0.291 351 R C -0.083 176.241 176.300 0.041 0.000 1.046 351 R CA 0.291 56.412 56.100 0.035 0.000 0.914 351 R CB 1.456 31.778 30.300 0.036 0.000 1.191 351 R HN 0.797 nan 8.270 nan 0.000 0.435 352 A N 2.609 125.454 122.820 0.041 0.000 2.969 352 A HA -0.159 4.161 4.320 0.000 0.000 0.252 352 A C 1.028 178.641 177.584 0.048 0.000 1.377 352 A CA 1.501 53.564 52.037 0.045 0.000 0.859 352 A CB -2.134 16.892 19.000 0.043 0.000 1.077 352 A HN 1.966 nan 8.150 nan 0.000 0.671 353 G N -2.387 106.441 108.800 0.047 0.000 2.184 353 G HA2 -0.284 3.677 3.960 0.000 0.000 0.264 353 G HA3 -0.284 3.677 3.960 0.000 0.000 0.264 353 G C 0.167 175.099 174.900 0.054 0.000 0.975 353 G CA 1.256 46.385 45.100 0.049 0.000 0.642 353 G HN 1.297 nan 8.290 nan 0.000 0.536 354 R N -0.956 119.578 120.500 0.056 0.000 2.873 354 R HA 0.702 5.042 4.340 0.000 0.000 0.264 354 R C 0.272 176.610 176.300 0.063 0.000 1.026 354 R CA -1.087 55.050 56.100 0.062 0.000 1.002 354 R CB 1.132 31.466 30.300 0.056 0.000 1.174 354 R HN 0.128 nan 8.270 nan 0.000 0.488 355 L N 1.565 122.829 121.223 0.068 0.000 2.367 355 L HA 0.224 4.564 4.340 0.000 0.000 0.275 355 L C 0.313 177.217 176.870 0.056 0.000 1.129 355 L CA 0.337 55.216 54.840 0.065 0.000 0.839 355 L CB 0.533 42.635 42.059 0.072 0.000 1.133 355 L HN 0.558 nan 8.230 nan 0.000 0.453 356 E N 3.499 123.731 120.200 0.055 0.000 2.222 356 E HA 0.497 4.847 4.350 0.000 0.000 0.267 356 E C -1.676 174.965 176.600 0.068 0.000 0.884 356 E CA -0.902 55.532 56.400 0.056 0.000 0.764 356 E CB 2.297 32.031 29.700 0.056 0.000 1.169 356 E HN 0.359 nan 8.360 nan 0.000 0.413 357 L N 3.697 124.960 121.223 0.066 0.000 2.376 357 L HA 0.356 4.696 4.340 0.000 0.000 0.275 357 L C -1.281 175.636 176.870 0.080 0.000 0.987 357 L CA -0.142 54.744 54.840 0.078 0.000 0.828 357 L CB 1.593 43.686 42.059 0.057 0.000 1.249 357 L HN 0.550 nan 8.230 nan 0.000 0.409 358 Q N 4.760 124.638 119.800 0.130 0.000 2.282 358 Q HA 0.681 5.021 4.340 0.000 0.000 0.260 358 Q C -1.550 174.437 176.000 -0.021 0.000 0.964 358 Q CA -0.879 54.988 55.803 0.106 0.000 0.880 358 Q CB 2.456 31.349 28.738 0.258 0.000 1.286 358 Q HN 0.438 nan 8.270 nan 0.000 0.445 359 L N 1.903 123.031 121.223 -0.159 0.000 2.386 359 L HA 0.581 4.921 4.340 0.000 0.000 0.271 359 L C -0.612 176.015 176.870 -0.405 0.000 0.993 359 L CA -0.406 54.286 54.840 -0.246 0.000 0.819 359 L CB 1.888 43.889 42.059 -0.096 0.000 1.294 359 L HN 0.505 nan 8.230 nan 0.000 0.414 360 R N 1.735 121.870 120.500 -0.608 0.000 2.500 360 R HA 0.465 4.806 4.340 0.000 0.000 0.299 360 R C -1.767 174.392 176.300 -0.235 0.000 1.038 360 R CA -0.475 55.323 56.100 -0.504 0.000 0.903 360 R CB 0.859 30.648 30.300 -0.851 0.000 1.177 360 R HN 0.516 nan 8.270 nan 0.000 0.455 361 Y N 4.173 124.325 120.300 -0.247 0.000 2.726 361 Y HA 0.359 4.909 4.550 0.000 0.000 0.367 361 Y C -0.566 175.283 175.900 -0.086 0.000 1.038 361 Y CA -1.012 57.005 58.100 -0.139 0.000 1.174 361 Y CB 0.685 39.084 38.460 -0.102 0.000 1.265 361 Y HN 0.665 nan 8.280 nan 0.000 0.622 362 N N 1.213 119.905 118.700 -0.013 0.000 2.606 362 N HA -0.153 4.587 4.740 0.000 0.000 0.274 362 N C 1.031 176.541 175.510 0.001 0.000 1.242 362 N CA 1.008 54.059 53.050 0.002 0.000 0.648 362 N CB -0.890 37.610 38.487 0.023 0.000 0.904 362 N HN 0.874 nan 8.380 nan 0.000 0.550 363 G N -0.860 107.932 108.800 -0.012 0.000 2.562 363 G HA2 -0.413 3.547 3.960 0.000 0.000 0.241 363 G HA3 -0.413 3.547 3.960 0.000 0.000 0.241 363 G C 0.290 175.180 174.900 -0.016 0.000 1.120 363 G CA 0.570 45.663 45.100 -0.011 0.000 0.673 363 G HN 0.816 nan 8.290 nan 0.000 0.519 364 V N 3.216 123.122 119.914 -0.014 0.000 2.393 364 V HA 0.474 4.595 4.120 0.000 0.000 0.257 364 V C 1.563 177.629 176.094 -0.046 0.000 1.040 364 V CA 0.342 62.629 62.300 -0.021 0.000 1.097 364 V CB 0.069 31.886 31.823 -0.011 0.000 1.101 364 V HN 0.773 nan 8.190 nan 0.000 0.479 365 G N 4.991 113.765 108.800 -0.042 0.000 2.634 365 G HA2 0.593 4.553 3.960 0.000 0.000 0.255 365 G HA3 0.593 4.553 3.960 0.000 0.000 0.255 365 G C -0.235 174.631 174.900 -0.056 0.000 1.205 365 G CA -0.419 44.648 45.100 -0.055 0.000 0.884 365 G HN 0.634 nan 8.290 nan 0.000 0.549 366 R N -1.761 118.704 120.500 -0.059 0.000 2.833 366 R HA 0.404 4.744 4.340 0.000 0.000 0.259 366 R C -2.289 173.993 176.300 -0.029 0.000 1.047 366 R CA -0.621 55.450 56.100 -0.049 0.000 0.916 366 R CB 2.038 32.291 30.300 -0.078 0.000 1.259 366 R HN 0.737 nan 8.270 nan 0.000 0.482 367 V N 1.824 121.733 119.914 -0.009 0.000 2.817 367 V HA 0.700 4.820 4.120 0.000 0.000 0.303 367 V C -1.486 174.615 176.094 0.012 0.000 1.151 367 V CA -0.046 62.263 62.300 0.015 0.000 0.929 367 V CB 2.479 34.326 31.823 0.039 0.000 1.030 367 V HN 0.831 nan 8.190 nan 0.000 0.427 368 T N 4.315 118.879 114.554 0.017 0.000 2.916 368 T HA 0.765 5.115 4.350 0.000 0.000 0.292 368 T C -1.010 173.707 174.700 0.027 0.000 1.055 368 T CA -0.528 61.581 62.100 0.015 0.000 1.009 368 T CB 1.723 70.594 68.868 0.005 0.000 1.118 368 T HN 0.991 nan 8.240 nan 0.000 0.497 369 S N 0.816 116.532 115.700 0.026 0.000 2.566 369 S HA 0.785 5.255 4.470 0.000 0.000 0.273 369 S C -0.915 173.704 174.600 0.031 0.000 1.157 369 S CA -0.349 57.871 58.200 0.033 0.000 0.938 369 S CB 1.562 64.784 63.200 0.036 0.000 1.087 369 S HN 0.842 nan 8.310 nan 0.000 0.474 370 S N 3.019 118.741 115.700 0.037 0.000 2.862 370 S HA 0.847 5.317 4.470 0.000 0.000 0.300 370 S C 0.186 174.813 174.600 0.045 0.000 1.240 370 S CA 0.725 58.946 58.200 0.036 0.000 1.025 370 S CB 0.386 63.604 63.200 0.029 0.000 1.340 370 S HN 2.577 nan 8.310 nan 0.000 0.544 371 G N 1.411 110.238 108.800 0.044 0.000 2.741 371 G HA2 -0.029 3.931 3.960 0.000 0.000 0.222 371 G HA3 -0.029 3.931 3.960 0.000 0.000 0.222 371 G C -2.827 172.111 174.900 0.063 0.000 1.364 371 G CA -0.159 44.974 45.100 0.054 0.000 0.866 371 G HN 0.802 nan 8.290 nan 0.000 0.555 372 P HA 0.605 nan 4.420 nan 0.000 0.306 372 P C 0.031 177.395 177.300 0.106 0.000 1.309 372 P CA -0.516 62.640 63.100 0.093 0.000 0.759 372 P CB 0.708 32.474 31.700 0.111 0.000 1.314 373 V N 0.974 120.967 119.914 0.131 0.000 2.686 373 V HA 0.001 4.121 4.120 0.000 0.000 0.295 373 V C 1.557 177.711 176.094 0.100 0.000 1.055 373 V CA 0.205 62.579 62.300 0.122 0.000 1.050 373 V CB 0.507 32.421 31.823 0.152 0.000 0.984 373 V HN 0.372 nan 8.190 nan 0.000 0.482 374 I N 3.101 123.652 120.570 -0.032 0.000 3.883 374 I HA 0.048 4.218 4.170 0.000 0.000 0.305 374 I C 1.441 177.239 176.117 -0.532 0.000 1.247 374 I CA 0.691 61.865 61.300 -0.210 0.000 1.350 374 I CB -0.666 37.365 38.000 0.051 0.000 1.194 374 I HN 0.798 nan 8.210 nan 0.000 0.441 375 N N 2.722 121.281 118.700 -0.236 0.000 2.683 375 N HA -0.065 4.675 4.740 0.000 0.000 0.256 375 N C 1.018 176.508 175.510 -0.033 0.000 1.270 375 N CA -0.075 52.876 53.050 -0.164 0.000 0.954 375 N CB -0.500 37.996 38.487 0.014 0.000 1.289 375 N HN 0.548 nan 8.380 nan 0.000 0.508 376 H N -2.129 116.962 119.070 0.036 0.000 2.539 376 H HA 0.247 4.803 4.556 0.000 0.000 0.269 376 H C 1.287 176.645 175.328 0.049 0.000 0.980 376 H CA 0.130 56.239 56.048 0.102 0.000 1.152 376 H CB 0.300 30.094 29.762 0.054 0.000 1.407 376 H HN 0.452 nan 8.280 nan 0.000 0.564 377 G N 1.236 109.892 108.800 -0.240 0.000 2.205 377 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 377 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 377 G C 0.219 174.897 174.900 -0.370 0.000 0.980 377 G CA 0.457 45.088 45.100 -0.781 0.000 0.632 377 G HN 0.366 nan 8.290 nan 0.000 0.533 378 M N -0.686 118.954 119.600 0.067 0.000 2.478 378 M HA 0.560 5.040 4.480 0.000 0.000 0.327 378 M C 0.314 176.609 176.300 -0.009 0.000 1.187 378 M CA -0.857 54.454 55.300 0.017 0.000 1.022 378 M CB 1.038 33.633 32.600 -0.007 0.000 1.629 378 M HN 0.169 nan 8.290 nan 0.000 0.461 379 W N 2.094 123.408 121.300 0.023 0.000 2.112 379 W HA 0.243 4.903 4.660 0.000 0.000 0.349 379 W C 0.357 176.935 176.519 0.097 0.000 1.289 379 W CA 0.397 57.761 57.345 0.032 0.000 1.256 379 W CB 0.473 29.947 29.460 0.023 0.000 1.148 379 W HN 0.508 nan 8.180 nan 0.000 0.590 380 Q N -0.499 119.588 119.800 0.479 0.000 2.782 380 Q HA 0.515 4.855 4.340 0.000 0.000 0.308 380 Q C -1.583 174.609 176.000 0.321 0.000 0.883 380 Q CA -1.113 54.889 55.803 0.333 0.000 0.755 380 Q CB 1.755 30.679 28.738 0.310 0.000 1.454 380 Q HN 0.231 nan 8.270 nan 0.000 0.452 381 T N 1.215 115.887 114.554 0.196 0.000 2.809 381 T HA 0.657 5.007 4.350 0.000 0.000 0.284 381 T C -0.741 173.968 174.700 0.015 0.000 0.992 381 T CA -0.393 61.767 62.100 0.100 0.000 0.957 381 T CB 0.467 69.353 68.868 0.031 0.000 0.942 381 T HN 0.380 nan 8.240 nan 0.000 0.439 382 I N 2.895 123.379 120.570 -0.143 0.000 2.646 382 I HA 0.688 4.858 4.170 0.000 0.000 0.299 382 I C -0.122 175.655 176.117 -0.567 0.000 1.036 382 I CA -0.730 60.421 61.300 -0.248 0.000 1.074 382 I CB 2.195 40.154 38.000 -0.070 0.000 1.258 382 I HN 0.683 nan 8.210 nan 0.000 0.430 383 S N 3.876 119.399 115.700 -0.295 0.000 2.543 383 S HA 0.739 5.209 4.470 0.000 0.000 0.273 383 S C -1.142 173.418 174.600 -0.067 0.000 1.152 383 S CA -0.800 57.260 58.200 -0.234 0.000 0.910 383 S CB 1.572 64.667 63.200 -0.176 0.000 1.105 383 S HN 0.294 nan 8.310 nan 0.000 0.465 384 V N 1.804 121.721 119.914 0.006 0.000 2.628 384 V HA 0.913 5.033 4.120 0.000 0.000 0.306 384 V C -0.282 175.843 176.094 0.051 0.000 1.045 384 V CA -0.629 61.703 62.300 0.052 0.000 0.905 384 V CB 1.074 32.960 31.823 0.105 0.000 0.997 384 V HN 1.162 nan 8.190 nan 0.000 0.436 385 E N 1.522 121.747 120.200 0.040 0.000 2.407 385 E HA 0.453 4.803 4.350 0.000 0.000 0.279 385 E C -1.167 175.453 176.600 0.033 0.000 1.012 385 E CA -0.878 55.543 56.400 0.035 0.000 0.800 385 E CB 1.949 31.657 29.700 0.012 0.000 1.276 385 E HN 0.578 nan 8.360 nan 0.000 0.452 386 E N 1.542 121.761 120.200 0.033 0.000 2.336 386 E HA 0.206 4.556 4.350 0.000 0.000 0.214 386 E C -0.038 176.568 176.600 0.010 0.000 1.144 386 E CA -0.253 56.166 56.400 0.033 0.000 1.294 386 E CB 0.160 29.890 29.700 0.050 0.000 1.263 386 E HN 0.338 nan 8.360 nan 0.000 0.439 387 L N 1.311 122.535 121.223 0.001 0.000 2.593 387 L HA -0.131 4.209 4.340 0.000 0.000 0.287 387 L C 1.034 177.899 176.870 -0.008 0.000 1.243 387 L CA 0.468 55.303 54.840 -0.008 0.000 0.890 387 L CB 0.049 42.102 42.059 -0.010 0.000 1.134 387 L HN 0.437 nan 8.230 nan 0.000 0.502 388 A N 2.733 125.545 122.820 -0.013 0.000 5.695 388 A HA -0.342 3.978 4.320 0.000 0.000 0.297 388 A C 1.222 178.801 177.584 -0.008 0.000 1.947 388 A CA 1.639 53.669 52.037 -0.012 0.000 0.717 388 A CB -1.128 17.863 19.000 -0.013 0.000 1.252 388 A HN 0.986 nan 8.150 nan 0.000 0.378 389 R N 0.260 120.754 120.500 -0.010 0.000 2.466 389 R HA 0.400 4.740 4.340 0.000 0.000 0.279 389 R C 0.403 176.690 176.300 -0.022 0.000 0.976 389 R CA 1.032 57.127 56.100 -0.009 0.000 1.081 389 R CB -0.813 29.480 30.300 -0.011 0.000 1.215 389 R HN 0.762 nan 8.270 nan 0.000 0.546 390 N N -0.838 117.850 118.700 -0.021 0.000 2.725 390 N HA 0.589 5.329 4.740 0.000 0.000 0.312 390 N C -1.189 174.311 175.510 -0.017 0.000 1.295 390 N CA -0.716 52.315 53.050 -0.032 0.000 0.914 390 N CB 1.351 39.822 38.487 -0.027 0.000 1.177 390 N HN 0.202 nan 8.380 nan 0.000 0.601 391 L N 0.832 122.043 121.223 -0.019 0.000 2.404 391 L HA 0.450 4.790 4.340 0.000 0.000 0.272 391 L C -1.444 175.427 176.870 0.002 0.000 0.980 391 L CA -0.583 54.260 54.840 0.004 0.000 0.836 391 L CB 1.629 43.691 42.059 0.005 0.000 1.238 391 L HN 0.128 nan 8.230 nan 0.000 0.408 392 V N 5.701 125.620 119.914 0.009 0.000 2.513 392 V HA 0.512 4.632 4.120 0.000 0.000 0.299 392 V C -0.069 176.032 176.094 0.011 0.000 1.035 392 V CA -0.425 61.878 62.300 0.005 0.000 0.889 392 V CB 1.925 33.747 31.823 -0.001 0.000 0.988 392 V HN 0.524 nan 8.190 nan 0.000 0.440 393 I N 4.713 125.290 120.570 0.012 0.000 2.433 393 I HA 0.531 4.701 4.170 0.000 0.000 0.292 393 I C -0.281 175.841 176.117 0.009 0.000 1.001 393 I CA -0.541 60.768 61.300 0.015 0.000 1.119 393 I CB 1.832 39.850 38.000 0.029 0.000 1.289 393 I HN 0.528 nan 8.210 nan 0.000 0.438 394 K N 5.290 125.687 120.400 -0.004 0.000 2.375 394 K HA 0.746 5.066 4.320 0.000 0.000 0.249 394 K C -1.480 175.120 176.600 -0.000 0.000 0.942 394 K CA -0.859 55.426 56.287 -0.003 0.000 0.806 394 K CB 3.151 35.640 32.500 -0.017 0.000 1.227 394 K HN 0.210 nan 8.250 nan 0.000 0.430 395 V N 3.051 122.980 119.914 0.024 0.000 2.407 395 V HA 0.225 4.345 4.120 0.000 0.000 0.291 395 V C -0.530 175.592 176.094 0.047 0.000 1.018 395 V CA -1.034 61.297 62.300 0.052 0.000 0.842 395 V CB 1.016 32.890 31.823 0.086 0.000 0.996 395 V HN 0.865 nan 8.190 nan 0.000 0.426 396 N N 4.034 122.760 118.700 0.043 0.000 2.726 396 N HA -0.184 4.556 4.740 0.000 0.000 0.253 396 N C 0.718 176.235 175.510 0.012 0.000 1.059 396 N CA 0.761 53.832 53.050 0.035 0.000 0.701 396 N CB -0.780 37.736 38.487 0.049 0.000 0.899 396 N HN 0.900 nan 8.380 nan 0.000 0.548 397 R N -2.528 117.969 120.500 -0.005 0.000 3.989 397 R HA -0.231 4.109 4.340 0.000 0.000 0.335 397 R C -0.335 175.961 176.300 -0.006 0.000 1.223 397 R CA 1.778 57.870 56.100 -0.014 0.000 0.962 397 R CB -1.157 29.134 30.300 -0.016 0.000 1.393 397 R HN 0.531 nan 8.270 nan 0.000 0.554 398 D N -0.665 119.736 120.400 0.003 0.000 2.362 398 D HA 0.628 5.268 4.640 0.000 0.000 0.247 398 D C -0.327 175.978 176.300 0.009 0.000 1.050 398 D CA -0.126 53.878 54.000 0.006 0.000 0.839 398 D CB 1.295 42.103 40.800 0.013 0.000 1.283 398 D HN 0.218 nan 8.370 nan 0.000 0.477 399 A N 1.978 124.801 122.820 0.006 0.000 2.407 399 A HA 0.423 4.743 4.320 0.000 0.000 0.248 399 A C 1.128 178.721 177.584 0.014 0.000 1.082 399 A CA -0.019 52.022 52.037 0.007 0.000 0.785 399 A CB 0.488 19.490 19.000 0.003 0.000 1.020 399 A HN 0.566 nan 8.150 nan 0.000 0.489 400 V N -1.033 118.892 119.914 0.018 0.000 3.350 400 V HA 0.443 4.563 4.120 0.000 0.000 0.246 400 V C 0.409 176.514 176.094 0.019 0.000 1.363 400 V CA 0.125 62.439 62.300 0.023 0.000 1.162 400 V CB -0.632 31.212 31.823 0.035 0.000 0.947 400 V HN 0.672 nan 8.190 nan 0.000 0.454 401 M N 1.381 120.991 119.600 0.016 0.000 2.326 401 M HA 0.538 5.018 4.480 0.000 0.000 0.292 401 M C -1.218 175.085 176.300 0.004 0.000 1.081 401 M CA -0.214 55.093 55.300 0.011 0.000 0.919 401 M CB 3.091 35.702 32.600 0.017 0.000 1.634 401 M HN 0.114 nan 8.290 nan 0.000 0.451 402 K N 3.930 124.328 120.400 -0.004 0.000 2.559 402 K HA 0.623 4.943 4.320 0.000 0.000 0.249 402 K C -1.968 174.618 176.600 -0.022 0.000 0.958 402 K CA -0.484 55.796 56.287 -0.011 0.000 0.901 402 K CB 1.110 33.603 32.500 -0.011 0.000 1.124 402 K HN 0.585 nan 8.250 nan 0.000 0.437 403 I N 2.898 123.449 120.570 -0.032 0.000 2.441 403 I HA 0.351 4.521 4.170 0.000 0.000 0.295 403 I C 0.040 176.110 176.117 -0.078 0.000 0.994 403 I CA -0.557 60.710 61.300 -0.055 0.000 1.144 403 I CB 1.877 39.837 38.000 -0.066 0.000 1.314 403 I HN 0.577 nan 8.210 nan 0.000 0.445 404 A N 5.895 128.660 122.820 -0.091 0.000 2.366 404 A HA 0.703 5.023 4.320 0.000 0.000 0.272 404 A C -0.107 177.366 177.584 -0.184 0.000 1.135 404 A CA -0.340 51.633 52.037 -0.106 0.000 0.804 404 A CB 0.351 19.302 19.000 -0.082 0.000 1.064 404 A HN 0.790 nan 8.150 nan 0.000 0.499 405 V N -0.983 118.806 119.914 -0.209 0.000 3.074 405 V HA 0.936 5.056 4.120 0.000 0.000 0.314 405 V C 0.043 176.014 176.094 -0.205 0.000 1.117 405 V CA -0.365 61.701 62.300 -0.390 0.000 1.014 405 V CB 1.841 33.335 31.823 -0.548 0.000 1.057 405 V HN 1.585 nan 8.190 nan 0.000 0.438 406 A N 1.253 123.964 122.820 -0.181 0.000 3.105 406 A HA 0.965 5.285 4.320 0.000 0.000 0.336 406 A C 0.375 178.044 177.584 0.142 0.000 1.042 406 A CA 0.229 52.264 52.037 -0.004 0.000 0.851 406 A CB -0.362 18.630 19.000 -0.013 0.000 1.068 406 A HN 2.532 nan 8.150 nan 0.000 0.477 407 G N 0.115 109.032 108.800 0.195 0.000 2.352 407 G HA2 0.342 4.302 3.960 0.000 0.000 0.302 407 G HA3 0.342 4.302 3.960 0.000 0.000 0.302 407 G C -2.038 173.017 174.900 0.258 0.000 1.370 407 G CA -0.854 44.384 45.100 0.230 0.000 0.918 407 G HN 0.246 nan 8.290 nan 0.000 0.610 408 D N 0.075 120.570 120.400 0.157 0.000 2.198 408 D HA 0.429 5.069 4.640 0.000 0.000 0.247 408 D C 1.398 177.744 176.300 0.077 0.000 1.010 408 D CA -0.646 53.435 54.000 0.136 0.000 0.880 408 D CB 2.527 43.394 40.800 0.111 0.000 1.209 408 D HN 0.229 nan 8.370 nan 0.000 0.451 409 L N 0.378 121.655 121.223 0.089 0.000 2.056 409 L HA -0.040 4.301 4.340 0.000 0.000 0.207 409 L C 0.960 177.868 176.870 0.062 0.000 1.078 409 L CA 0.919 55.757 54.840 -0.003 0.000 0.749 409 L CB -0.160 41.899 42.059 0.000 0.000 0.901 409 L HN 0.288 nan 8.230 nan 0.000 0.433 410 F N 0.970 120.937 119.950 0.028 0.000 2.538 410 F HA 0.055 4.582 4.527 0.000 0.000 0.371 410 F C 0.744 176.654 175.800 0.183 0.000 1.087 410 F CA 0.281 58.345 58.000 0.106 0.000 1.250 410 F CB 0.276 39.320 39.000 0.074 0.000 1.110 410 F HN 0.037 nan 8.300 nan 0.000 0.570 411 Q N 5.187 125.189 119.800 0.335 0.000 2.312 411 Q HA 0.359 4.699 4.340 0.000 0.000 0.263 411 Q C -2.499 173.692 176.000 0.318 0.000 0.995 411 Q CA -2.378 53.594 55.803 0.282 0.000 0.853 411 Q CB 1.823 30.650 28.738 0.148 0.000 1.300 411 Q HN 0.254 nan 8.270 nan 0.000 0.448 412 P HA 0.214 nan 4.420 nan 0.000 0.276 412 P C -0.913 176.399 177.300 0.021 0.000 1.264 412 P CA 0.347 63.408 63.100 -0.065 0.000 0.769 412 P CB 0.339 31.962 31.700 -0.128 0.000 0.840 413 E N 3.273 123.534 120.200 0.102 0.000 2.302 413 E HA 0.362 4.712 4.350 0.000 0.000 0.263 413 E C -0.115 176.573 176.600 0.147 0.000 0.897 413 E CA -0.933 55.499 56.400 0.054 0.000 0.809 413 E CB 0.652 30.238 29.700 -0.191 0.000 1.270 413 E HN 0.403 nan 8.360 nan 0.000 0.410 414 R N 0.857 121.381 120.500 0.040 0.000 3.152 414 R HA -0.183 4.157 4.340 0.000 0.000 0.252 414 R C 1.154 177.467 176.300 0.021 0.000 0.930 414 R CA 1.001 57.122 56.100 0.036 0.000 0.642 414 R CB -1.881 28.453 30.300 0.056 0.000 1.205 414 R HN 2.227 nan 8.270 nan 0.000 0.452 415 G N -0.009 108.766 108.800 -0.041 0.000 2.269 415 G HA2 -0.317 3.644 3.960 0.000 0.000 0.277 415 G HA3 -0.317 3.644 3.960 0.000 0.000 0.277 415 G C 0.121 174.957 174.900 -0.105 0.000 1.008 415 G CA 0.877 45.932 45.100 -0.074 0.000 0.774 415 G HN 0.392 nan 8.290 nan 0.000 0.511 416 L N -1.925 119.211 121.223 -0.145 0.000 2.465 416 L HA 0.575 4.915 4.340 0.000 0.000 0.257 416 L C -0.629 176.063 176.870 -0.296 0.000 0.988 416 L CA -1.417 53.310 54.840 -0.188 0.000 0.827 416 L CB 1.770 43.720 42.059 -0.182 0.000 1.397 416 L HN 0.054 nan 8.230 nan 0.000 0.410 417 Y N 0.773 121.033 120.300 -0.066 0.000 2.342 417 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 417 Y C 0.198 176.131 175.900 0.055 0.000 1.067 417 Y CA -0.445 57.730 58.100 0.125 0.000 1.128 417 Y CB 1.186 39.765 38.460 0.198 0.000 1.200 417 Y HN 0.352 nan 8.280 nan 0.000 0.464 418 H N 2.691 121.980 119.070 0.365 0.000 2.771 418 H HA 0.758 5.314 4.556 0.000 0.000 0.367 418 H C -1.449 173.807 175.328 -0.122 0.000 1.172 418 H CA -1.185 54.971 56.048 0.181 0.000 1.186 418 H CB 3.018 32.832 29.762 0.087 0.000 1.790 418 H HN 0.569 nan 8.280 nan 0.000 0.556 419 L N 1.712 122.862 121.223 -0.122 0.000 2.735 419 L HA 0.245 4.586 4.340 0.000 0.000 0.258 419 L C -1.757 175.060 176.870 -0.089 0.000 0.920 419 L CA -0.562 54.047 54.840 -0.385 0.000 0.958 419 L CB 1.923 43.167 42.059 -1.358 0.000 1.499 419 L HN 0.543 nan 8.230 nan 0.000 0.441 420 N N 3.887 122.550 118.700 -0.062 0.000 2.466 420 N HA 0.726 5.466 4.740 0.000 0.000 0.294 420 N C -1.595 173.879 175.510 -0.061 0.000 1.129 420 N CA -0.362 52.677 53.050 -0.017 0.000 0.931 420 N CB 2.621 41.157 38.487 0.082 0.000 1.193 420 N HN 0.692 nan 8.380 nan 0.000 0.500 421 L N 0.869 122.050 121.223 -0.071 0.000 2.528 421 L HA 0.396 4.736 4.340 0.000 0.000 0.267 421 L C -0.791 175.962 176.870 -0.194 0.000 0.961 421 L CA -0.428 54.332 54.840 -0.133 0.000 0.866 421 L CB 1.595 43.619 42.059 -0.058 0.000 1.248 421 L HN 0.615 nan 8.230 nan 0.000 0.404 422 T N 1.493 115.976 114.554 -0.118 0.000 2.885 422 T HA 0.777 5.127 4.350 0.000 0.000 0.285 422 T C -0.522 174.000 174.700 -0.296 0.000 1.019 422 T CA -0.754 61.223 62.100 -0.204 0.000 1.010 422 T CB 1.986 70.762 68.868 -0.153 0.000 1.022 422 T HN 0.262 nan 8.240 nan 0.000 0.466 423 V N 1.636 121.331 119.914 -0.364 0.000 2.513 423 V HA 0.699 4.819 4.120 0.000 0.000 0.299 423 V C 1.249 177.154 176.094 -0.316 0.000 1.035 423 V CA -0.075 61.990 62.300 -0.391 0.000 0.889 423 V CB 0.881 32.419 31.823 -0.476 0.000 0.988 423 V HN 1.477 nan 8.190 nan 0.000 0.440 424 G N 2.844 111.464 108.800 -0.300 0.000 2.305 424 G HA2 0.222 4.182 3.960 0.000 0.000 0.287 424 G HA3 0.222 4.182 3.960 0.000 0.000 0.287 424 G C 0.485 175.229 174.900 -0.260 0.000 1.036 424 G CA 0.544 45.482 45.100 -0.270 0.000 0.887 424 G HN 2.011 nan 8.290 nan 0.000 0.505 425 G N -1.282 107.362 108.800 -0.259 0.000 2.336 425 G HA2 0.578 4.538 3.960 0.000 0.000 0.300 425 G HA3 0.578 4.538 3.960 0.000 0.000 0.300 425 G C -0.552 174.141 174.900 -0.345 0.000 1.375 425 G CA -0.218 44.709 45.100 -0.287 0.000 0.885 425 G HN 1.554 nan 8.290 nan 0.000 0.599 426 I N -2.150 118.139 120.570 -0.468 0.000 2.957 426 I HA 0.754 4.924 4.170 0.000 0.000 0.310 426 I C -2.142 173.475 176.117 -0.834 0.000 1.063 426 I CA -2.926 57.907 61.300 -0.780 0.000 1.033 426 I CB 2.468 39.814 38.000 -1.090 0.000 1.230 426 I HN 0.249 nan 8.210 nan 0.000 0.447 427 P HA 0.073 nan 4.420 nan 0.000 0.233 427 P C -0.545 176.443 177.300 -0.522 0.000 1.167 427 P CA 0.985 63.636 63.100 -0.749 0.000 0.770 427 P CB -0.111 31.130 31.700 -0.765 0.000 0.837 428 F N -3.249 116.438 119.950 -0.439 0.000 2.876 428 F HA 0.609 5.136 4.527 0.000 0.000 0.358 428 F C 0.011 175.679 175.800 -0.220 0.000 1.209 428 F CA -2.260 55.568 58.000 -0.287 0.000 1.051 428 F CB -0.150 38.672 39.000 -0.297 0.000 1.474 428 F HN -0.391 nan 8.300 nan 0.000 0.521 429 H N 1.226 120.405 119.070 0.181 0.000 2.580 429 H HA 0.238 4.794 4.556 0.000 0.000 0.322 429 H C 1.257 176.637 175.328 0.087 0.000 1.082 429 H CA -0.088 55.990 56.048 0.051 0.000 1.383 429 H CB 1.205 30.963 29.762 -0.006 0.000 1.450 429 H HN 0.633 nan 8.280 nan 0.000 0.505 430 E N 4.355 124.282 120.200 -0.455 0.000 2.233 430 E HA -0.293 4.057 4.350 0.000 0.000 0.199 430 E C 1.068 177.642 176.600 -0.043 0.000 1.004 430 E CA 1.303 57.572 56.400 -0.218 0.000 0.819 430 E CB -0.149 29.380 29.700 -0.286 0.000 0.738 430 E HN 0.638 nan 8.360 nan 0.000 0.478 431 K N 0.314 120.771 120.400 0.095 0.000 2.360 431 K HA -0.106 4.214 4.320 0.000 0.000 0.201 431 K C 0.676 177.324 176.600 0.081 0.000 1.046 431 K CA 1.238 57.632 56.287 0.178 0.000 0.945 431 K CB 0.092 32.780 32.500 0.314 0.000 0.750 431 K HN 0.106 nan 8.250 nan 0.000 0.464 432 D N 0.192 120.609 120.400 0.030 0.000 2.340 432 D HA 0.072 4.712 4.640 0.000 0.000 0.217 432 D C 1.107 177.343 176.300 -0.107 0.000 1.081 432 D CA 0.062 53.994 54.000 -0.114 0.000 0.842 432 D CB 0.284 40.892 40.800 -0.320 0.000 0.934 432 D HN 0.085 nan 8.370 nan 0.000 0.511 433 L N -0.263 120.993 121.223 0.056 0.000 2.368 433 L HA -0.048 4.292 4.340 0.000 0.000 0.162 433 L C 1.689 178.725 176.870 0.276 0.000 0.994 433 L CA 0.381 55.361 54.840 0.232 0.000 1.884 433 L CB 0.012 42.203 42.059 0.220 0.000 2.068 433 L HN -0.135 nan 8.230 nan 0.000 0.543 434 V N -2.527 117.553 119.914 0.278 0.000 3.431 434 V HA 0.154 4.274 4.120 0.000 0.000 0.255 434 V C -0.279 175.885 176.094 0.116 0.000 1.403 434 V CA 0.046 62.455 62.300 0.181 0.000 1.101 434 V CB 0.955 32.875 31.823 0.162 0.000 0.891 434 V HN 0.598 nan 8.190 nan 0.000 0.446 435 Q N 0.539 120.413 119.800 0.124 0.000 2.483 435 Q HA 0.423 4.763 4.340 0.000 0.000 0.245 435 Q C -2.963 173.085 176.000 0.081 0.000 0.902 435 Q CA -1.449 54.404 55.803 0.084 0.000 0.767 435 Q CB 2.519 31.301 28.738 0.074 0.000 1.341 435 Q HN 0.161 nan 8.270 nan 0.000 0.453 436 P HA 0.106 nan 4.420 nan 0.000 0.269 436 P C -0.893 176.423 177.300 0.027 0.000 1.205 436 P CA 0.201 63.325 63.100 0.040 0.000 0.780 436 P CB 0.523 32.243 31.700 0.033 0.000 0.858 437 I N 0.793 121.362 120.570 -0.002 0.000 2.828 437 I HA 0.243 4.413 4.170 0.000 0.000 0.295 437 I C -1.252 174.835 176.117 -0.049 0.000 1.459 437 I CA -0.916 60.378 61.300 -0.010 0.000 1.015 437 I CB 1.997 39.998 38.000 0.003 0.000 1.345 437 I HN 0.108 nan 8.210 nan 0.000 0.449 438 N N 8.620 127.295 118.700 -0.041 0.000 2.402 438 N HA 0.221 4.961 4.740 0.000 0.000 0.259 438 N C -1.690 173.764 175.510 -0.092 0.000 1.167 438 N CA -1.959 51.049 53.050 -0.070 0.000 0.949 438 N CB 0.954 39.423 38.487 -0.029 0.000 1.212 438 N HN 0.394 nan 8.380 nan 0.000 0.493 439 P HA -0.198 nan 4.420 nan 0.000 0.217 439 P C -0.105 177.102 177.300 -0.155 0.000 1.148 439 P CA 0.874 63.878 63.100 -0.160 0.000 0.834 439 P CB 0.204 31.773 31.700 -0.218 0.000 0.783 440 R N 0.451 120.857 120.500 -0.156 0.000 2.549 440 R HA 0.058 4.398 4.340 0.000 0.000 0.336 440 R C 0.125 176.371 176.300 -0.090 0.000 0.891 440 R CA 0.105 56.127 56.100 -0.131 0.000 1.102 440 R CB -0.588 29.656 30.300 -0.094 0.000 0.899 440 R HN 0.132 nan 8.270 nan 0.000 0.407 441 L N 3.461 124.618 121.223 -0.109 0.000 2.372 441 L HA 0.275 4.615 4.340 0.000 0.000 0.274 441 L C -1.055 175.786 176.870 -0.048 0.000 0.988 441 L CA -0.646 54.148 54.840 -0.077 0.000 0.833 441 L CB 1.826 43.842 42.059 -0.072 0.000 1.236 441 L HN 0.408 nan 8.230 nan 0.000 0.410 442 D N 3.674 124.077 120.400 0.004 0.000 2.522 442 D HA 0.580 5.220 4.640 0.000 0.000 0.218 442 D C -0.062 176.311 176.300 0.122 0.000 1.149 442 D CA 0.215 54.293 54.000 0.129 0.000 0.981 442 D CB 0.282 41.215 40.800 0.222 0.000 1.041 442 D HN 0.775 nan 8.370 nan 0.000 0.518 443 G N 0.990 109.883 108.800 0.155 0.000 2.642 443 G HA2 0.480 4.440 3.960 0.000 0.000 0.293 443 G HA3 0.480 4.440 3.960 0.000 0.000 0.293 443 G C -1.207 173.803 174.900 0.183 0.000 1.341 443 G CA -0.613 44.558 45.100 0.118 0.000 0.916 443 G HN 0.467 nan 8.290 nan 0.000 0.474 444 c N 0.881 119.485 118.600 0.006 0.000 2.397 444 c HA 0.914 5.484 4.570 0.000 0.000 0.343 444 c C 0.032 174.351 174.090 0.381 0.000 1.188 444 c CA -0.500 55.922 56.329 0.155 0.000 1.992 444 c CB 0.754 43.288 42.510 0.041 0.000 2.358 444 c HN 0.770 nan 8.230 nan 0.000 0.518 445 M N 4.169 124.092 119.600 0.538 0.000 2.501 445 M HA 0.647 5.127 4.480 0.000 0.000 0.293 445 M C -0.862 175.896 176.300 0.764 0.000 1.192 445 M CA -0.368 55.330 55.300 0.663 0.000 0.886 445 M CB 1.911 34.717 32.600 0.344 0.000 1.710 445 M HN 0.944 nan 8.290 nan 0.000 0.457 446 R N 0.361 121.290 120.500 0.715 0.000 2.741 446 R HA 0.550 4.890 4.340 0.000 0.000 0.276 446 R C -1.037 175.337 176.300 0.123 0.000 1.028 446 R CA -0.484 55.845 56.100 0.380 0.000 0.865 446 R CB 0.815 31.084 30.300 -0.053 0.000 1.268 446 R HN 0.631 nan 8.270 nan 0.000 0.475 447 S N -0.581 114.931 115.700 -0.313 0.000 3.682 447 S HA -0.153 4.317 4.470 0.000 0.000 0.354 447 S C -0.369 174.114 174.600 -0.196 0.000 1.034 447 S CA 1.386 59.390 58.200 -0.326 0.000 1.084 447 S CB -2.061 61.017 63.200 -0.203 0.000 0.903 447 S HN 0.541 nan 8.310 nan 0.000 0.470 448 W N 0.684 121.905 121.300 -0.133 0.000 2.213 448 W HA 0.770 5.430 4.660 0.000 0.000 0.356 448 W C 0.089 176.315 176.519 -0.488 0.000 1.273 448 W CA -0.696 56.437 57.345 -0.354 0.000 1.391 448 W CB 0.448 29.616 29.460 -0.486 0.000 1.187 448 W HN 0.245 nan 8.180 nan 0.000 0.649 449 N N 1.619 120.035 118.700 -0.474 0.000 2.655 449 N HA 0.084 4.824 4.740 0.000 0.000 0.277 449 N C -2.377 172.935 175.510 -0.330 0.000 1.177 449 N CA -0.612 52.245 53.050 -0.321 0.000 0.882 449 N CB 0.334 38.714 38.487 -0.179 0.000 1.481 449 N HN 0.738 nan 8.380 nan 0.000 0.547 450 W N 4.952 126.422 121.300 0.284 0.000 2.308 450 W HA 0.461 5.121 4.660 0.000 0.000 0.311 450 W C 0.772 177.370 176.519 0.132 0.000 1.088 450 W CA -0.830 56.660 57.345 0.241 0.000 1.309 450 W CB 0.702 30.369 29.460 0.345 0.000 1.229 450 W HN 0.371 nan 8.180 nan 0.000 0.427 451 L N 3.918 125.271 121.223 0.216 0.000 3.717 451 L HA -0.392 3.948 4.340 0.000 0.000 0.414 451 L C -0.294 176.592 176.870 0.026 0.000 1.228 451 L CA 0.524 55.380 54.840 0.027 0.000 0.918 451 L CB -2.221 39.714 42.059 -0.206 0.000 1.865 451 L HN 0.711 nan 8.230 nan 0.000 0.922 452 N N -0.474 118.251 118.700 0.041 0.000 2.695 452 N HA 0.128 4.868 4.740 0.000 0.000 0.281 452 N C 0.248 175.786 175.510 0.045 0.000 1.648 452 N CA 1.440 54.500 53.050 0.017 0.000 1.250 452 N CB -0.674 37.807 38.487 -0.010 0.000 0.876 452 N HN 0.963 nan 8.380 nan 0.000 0.473 453 G N 0.943 109.766 108.800 0.038 0.000 2.351 453 G HA2 0.228 4.188 3.960 0.000 0.000 0.296 453 G HA3 0.228 4.188 3.960 0.000 0.000 0.296 453 G C -0.127 174.796 174.900 0.039 0.000 1.685 453 G CA -0.535 44.598 45.100 0.056 0.000 0.936 453 G HN 0.218 nan 8.290 nan 0.000 0.714 454 E N 0.535 120.745 120.200 0.017 0.000 2.481 454 E HA 0.074 4.424 4.350 0.000 0.000 0.198 454 E C 0.342 176.960 176.600 0.029 0.000 1.027 454 E CA -0.192 56.197 56.400 -0.019 0.000 0.900 454 E CB 0.185 29.853 29.700 -0.054 0.000 0.993 454 E HN 0.629 nan 8.360 nan 0.000 0.482 455 D N 2.578 123.023 120.400 0.074 0.000 6.367 455 D HA -0.122 4.518 4.640 0.000 0.000 0.247 455 D C -0.341 176.033 176.300 0.122 0.000 1.439 455 D CA 0.792 54.851 54.000 0.099 0.000 1.334 455 D CB -0.792 40.088 40.800 0.134 0.000 1.501 455 D HN -0.094 nan 8.370 nan 0.000 0.855 456 T N 1.444 116.046 114.554 0.080 0.000 2.866 456 T HA 0.011 4.361 4.350 0.000 0.000 0.241 456 T C 1.382 176.151 174.700 0.115 0.000 1.018 456 T CA 0.502 62.656 62.100 0.088 0.000 1.368 456 T CB 0.028 68.916 68.868 0.033 0.000 1.025 456 T HN 0.298 nan 8.240 nan 0.000 0.575 457 T N 1.757 116.413 114.554 0.170 0.000 3.028 457 T HA 0.251 4.601 4.350 0.000 0.000 0.250 457 T C 1.998 176.797 174.700 0.165 0.000 0.979 457 T CA -0.183 62.002 62.100 0.141 0.000 1.004 457 T CB 0.250 69.195 68.868 0.129 0.000 1.120 457 T HN 0.410 nan 8.240 nan 0.000 0.482 458 I N 1.539 122.266 120.570 0.261 0.000 2.206 458 I HA -0.087 4.083 4.170 0.000 0.000 0.239 458 I C 2.768 179.080 176.117 0.324 0.000 1.078 458 I CA 1.131 62.594 61.300 0.272 0.000 1.367 458 I CB -0.339 37.867 38.000 0.343 0.000 1.078 458 I HN 0.206 nan 8.210 nan 0.000 0.413 459 Q N 1.127 121.194 119.800 0.445 0.000 2.325 459 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 459 Q C 1.833 177.934 176.000 0.170 0.000 0.988 459 Q CA 1.705 57.693 55.803 0.309 0.000 0.887 459 Q CB 0.073 28.881 28.738 0.116 0.000 0.915 459 Q HN 0.559 nan 8.270 nan 0.000 0.440 460 E N -0.684 119.600 120.200 0.141 0.000 2.033 460 E HA -0.129 4.221 4.350 0.000 0.000 0.189 460 E C 2.132 178.781 176.600 0.081 0.000 0.979 460 E CA 1.629 58.083 56.400 0.090 0.000 0.802 460 E CB -0.133 29.610 29.700 0.073 0.000 0.763 460 E HN 0.530 nan 8.360 nan 0.000 0.449 461 T N -0.511 114.093 114.554 0.084 0.000 2.867 461 T HA -0.073 4.277 4.350 0.000 0.000 0.268 461 T C 2.087 176.828 174.700 0.067 0.000 1.057 461 T CA 0.868 63.004 62.100 0.061 0.000 1.136 461 T CB -0.397 68.498 68.868 0.045 0.000 0.874 461 T HN -0.060 nan 8.240 nan 0.000 0.466 462 V N 1.489 121.463 119.914 0.100 0.000 2.867 462 V HA -0.054 4.066 4.120 0.000 0.000 0.260 462 V C 2.749 178.899 176.094 0.094 0.000 1.099 462 V CA 1.660 64.026 62.300 0.110 0.000 1.122 462 V CB -0.747 31.187 31.823 0.185 0.000 0.708 462 V HN 0.554 nan 8.190 nan 0.000 0.490 463 K N 0.215 120.665 120.400 0.083 0.000 2.076 463 K HA -0.074 4.246 4.320 0.000 0.000 0.204 463 K C 1.934 178.562 176.600 0.047 0.000 1.051 463 K CA 1.254 57.578 56.287 0.062 0.000 0.949 463 K CB 0.094 32.626 32.500 0.053 0.000 0.726 463 K HN 0.420 nan 8.250 nan 0.000 0.443 464 V N 1.455 121.395 119.914 0.043 0.000 2.871 464 V HA -0.106 4.014 4.120 0.000 0.000 0.256 464 V C 0.243 176.354 176.094 0.029 0.000 1.082 464 V CA 1.105 63.424 62.300 0.032 0.000 1.105 464 V CB -0.582 31.257 31.823 0.028 0.000 0.713 464 V HN 0.290 nan 8.190 nan 0.000 0.473 465 N N 0.612 119.331 118.700 0.033 0.000 2.936 465 N HA 0.170 4.910 4.740 0.000 0.000 0.243 465 N C 1.220 176.747 175.510 0.029 0.000 1.149 465 N CA 0.346 53.411 53.050 0.026 0.000 0.914 465 N CB 1.189 39.689 38.487 0.020 0.000 1.179 465 N HN 0.334 nan 8.380 nan 0.000 0.502 466 T N -1.006 113.563 114.554 0.025 0.000 2.714 466 T HA -0.341 4.009 4.350 0.000 0.000 0.268 466 T C 1.781 176.485 174.700 0.006 0.000 1.036 466 T CA 1.098 63.211 62.100 0.021 0.000 1.148 466 T CB -0.148 68.731 68.868 0.019 0.000 0.856 466 T HN 0.372 nan 8.240 nan 0.000 0.462 467 R N 0.786 121.289 120.500 0.005 0.000 2.303 467 R HA 0.082 4.422 4.340 0.000 0.000 0.225 467 R C 2.046 178.373 176.300 0.045 0.000 1.114 467 R CA 1.165 57.265 56.100 0.001 0.000 1.007 467 R CB -0.443 29.855 30.300 -0.003 0.000 0.861 467 R HN 0.542 nan 8.270 nan 0.000 0.471 468 M N -0.734 118.897 119.600 0.052 0.000 2.382 468 M HA 0.106 4.586 4.480 0.000 0.000 0.247 468 M C -0.000 176.370 176.300 0.117 0.000 1.104 468 M CA 0.240 55.594 55.300 0.090 0.000 1.030 468 M CB 0.822 33.454 32.600 0.054 0.000 1.424 468 M HN 0.010 nan 8.290 nan 0.000 0.486 469 Q N -0.195 119.643 119.800 0.063 0.000 2.212 469 Q HA 0.388 4.728 4.340 0.000 0.000 0.238 469 Q C -0.579 175.390 176.000 -0.052 0.000 0.955 469 Q CA -0.649 55.190 55.803 0.061 0.000 0.906 469 Q CB 1.987 30.757 28.738 0.054 0.000 1.215 469 Q HN 0.292 nan 8.270 nan 0.000 0.478 470 c N -0.111 118.473 118.600 -0.026 0.000 2.547 470 c HA 0.502 5.072 4.570 0.000 0.000 0.411 470 c C -0.015 174.025 174.090 -0.083 0.000 1.424 470 c CA -0.935 55.275 56.329 -0.199 0.000 1.848 470 c CB 0.145 42.615 42.510 -0.067 0.000 2.062 470 c HN 0.691 nan 8.230 nan 0.000 0.504 471 F N 1.335 121.213 119.950 -0.120 0.000 2.484 471 F HA 0.089 4.616 4.527 0.000 0.000 0.360 471 F C 1.724 177.514 175.800 -0.016 0.000 1.101 471 F CA -0.177 57.769 58.000 -0.090 0.000 1.251 471 F CB 0.717 39.637 39.000 -0.133 0.000 1.132 471 F HN 0.680 nan 8.300 nan 0.000 0.570 472 S N 1.706 117.531 115.700 0.209 0.000 2.356 472 S HA -0.076 4.394 4.470 0.000 0.000 0.223 472 S C 0.409 175.094 174.600 0.141 0.000 1.032 472 S CA 0.685 58.979 58.200 0.155 0.000 1.005 472 S CB 0.018 63.279 63.200 0.102 0.000 0.867 472 S HN 0.307 nan 8.310 nan 0.000 0.449 473 V N 1.914 121.881 119.914 0.088 0.000 2.604 473 V HA 0.567 4.687 4.120 0.000 0.000 0.305 473 V C -0.178 175.939 176.094 0.038 0.000 1.043 473 V CA -0.844 61.489 62.300 0.056 0.000 0.888 473 V CB 1.628 33.465 31.823 0.024 0.000 0.995 473 V HN 0.374 nan 8.190 nan 0.000 0.429 474 T N 0.468 115.049 114.554 0.045 0.000 2.841 474 T HA 0.698 5.048 4.350 0.000 0.000 0.285 474 T C -0.690 174.147 174.700 0.228 0.000 0.991 474 T CA -0.660 61.499 62.100 0.099 0.000 0.966 474 T CB 1.822 70.725 68.868 0.058 0.000 0.962 474 T HN 0.656 nan 8.240 nan 0.000 0.438 475 E N 1.665 122.005 120.200 0.234 0.000 2.239 475 E HA 0.516 4.866 4.350 0.000 0.000 0.261 475 E C 0.085 176.830 176.600 0.242 0.000 1.016 475 E CA -1.131 55.416 56.400 0.246 0.000 0.882 475 E CB 1.461 31.227 29.700 0.111 0.000 1.190 475 E HN 0.541 nan 8.360 nan 0.000 0.415 476 R N -0.104 120.351 120.500 -0.075 0.000 2.707 476 R HA 0.519 4.859 4.340 0.000 0.000 0.270 476 R C 0.226 176.488 176.300 -0.064 0.000 1.083 476 R CA 0.692 56.593 56.100 -0.332 0.000 1.182 476 R CB 0.637 30.602 30.300 -0.558 0.000 1.084 476 R HN 0.732 nan 8.270 nan 0.000 0.528 477 G N -0.220 108.552 108.800 -0.047 0.000 2.422 477 G HA2 -0.128 3.833 3.960 0.000 0.000 0.607 477 G HA3 -0.128 3.833 3.960 0.000 0.000 0.607 477 G C -1.254 173.699 174.900 0.090 0.000 1.270 477 G CA -0.860 44.263 45.100 0.039 0.000 0.992 477 G HN 0.499 nan 8.290 nan 0.000 0.499 478 S N -0.485 115.284 115.700 0.115 0.000 2.473 478 S HA 0.693 5.163 4.470 0.000 0.000 0.307 478 S C -0.982 173.688 174.600 0.116 0.000 1.094 478 S CA -0.379 57.860 58.200 0.065 0.000 1.070 478 S CB 1.646 64.839 63.200 -0.011 0.000 1.019 478 S HN 1.016 nan 8.310 nan 0.000 0.480 479 F N 3.503 123.380 119.950 -0.121 0.000 2.427 479 F HA 0.585 5.112 4.527 0.000 0.000 0.346 479 F C -1.504 174.122 175.800 -0.290 0.000 1.120 479 F CA -0.964 56.959 58.000 -0.129 0.000 1.033 479 F CB 0.590 39.554 39.000 -0.060 0.000 1.126 479 F HN 0.506 nan 8.300 nan 0.000 0.462 480 Y N 7.203 126.949 120.300 -0.924 0.000 2.331 480 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 480 Y C -1.775 173.381 175.900 -1.240 0.000 0.976 480 Y CA -2.420 55.231 58.100 -0.748 0.000 1.137 480 Y CB 1.074 39.294 38.460 -0.401 0.000 1.172 480 Y HN 0.424 nan 8.280 nan 0.000 0.478 481 P HA 0.094 nan 4.420 nan 0.000 0.249 481 P C 0.471 177.633 177.300 -0.229 0.000 1.229 481 P CA 0.824 63.690 63.100 -0.390 0.000 0.788 481 P CB 0.597 32.283 31.700 -0.024 0.000 1.072 482 G N 1.214 109.887 108.800 -0.211 0.000 2.368 482 G HA2 -0.156 3.804 3.960 0.000 0.000 0.290 482 G HA3 -0.156 3.804 3.960 0.000 0.000 0.290 482 G C 0.398 175.149 174.900 -0.248 0.000 1.098 482 G CA 0.322 45.355 45.100 -0.112 0.000 1.073 482 G HN 0.486 nan 8.290 nan 0.000 0.511 483 S N -2.166 113.246 115.700 -0.481 0.000 2.648 483 S HA 0.631 5.101 4.470 0.000 0.000 0.270 483 S C 0.967 174.818 174.600 -1.249 0.000 1.034 483 S CA 0.669 58.412 58.200 -0.763 0.000 1.376 483 S CB 0.996 64.020 63.200 -0.294 0.000 1.227 483 S HN 2.094 nan 8.310 nan 0.000 0.676 484 G N 1.023 109.220 108.800 -1.005 0.000 2.634 484 G HA2 0.669 4.629 3.960 0.000 0.000 0.309 484 G HA3 0.669 4.629 3.960 0.000 0.000 0.309 484 G C -1.528 173.352 174.900 -0.032 0.000 1.299 484 G CA -0.387 44.193 45.100 -0.867 0.000 0.798 484 G HN 0.663 nan 8.290 nan 0.000 0.490 485 F N -2.312 117.773 119.950 0.226 0.000 2.923 485 F HA 0.963 5.490 4.527 0.000 0.000 0.323 485 F C -0.289 175.597 175.800 0.144 0.000 1.189 485 F CA -1.688 56.494 58.000 0.303 0.000 0.930 485 F CB 1.218 40.455 39.000 0.395 0.000 1.414 485 F HN 1.225 nan 8.300 nan 0.000 0.496 486 A N 0.484 123.616 122.820 0.521 0.000 2.539 486 A HA 0.907 5.227 4.320 0.000 0.000 0.296 486 A C -1.915 175.663 177.584 -0.009 0.000 1.073 486 A CA -0.598 51.486 52.037 0.077 0.000 0.700 486 A CB 1.628 20.601 19.000 -0.045 0.000 1.296 486 A HN 1.442 nan 8.150 nan 0.000 0.405 487 F N -1.081 118.717 119.950 -0.253 0.000 2.631 487 F HA 0.892 5.419 4.527 0.000 0.000 0.308 487 F C -1.748 173.930 175.800 -0.202 0.000 1.097 487 F CA -1.595 56.193 58.000 -0.353 0.000 0.952 487 F CB 0.648 38.922 39.000 -1.209 0.000 1.307 487 F HN 0.499 nan 8.300 nan 0.000 0.450 488 Y N -0.555 119.941 120.300 0.327 0.000 2.662 488 Y HA 0.698 5.248 4.550 0.000 0.000 0.335 488 Y C -0.312 175.759 175.900 0.286 0.000 1.066 488 Y CA -2.033 56.242 58.100 0.292 0.000 1.116 488 Y CB 2.038 40.623 38.460 0.208 0.000 1.308 488 Y HN 0.618 nan 8.280 nan 0.000 0.502 489 S N 2.203 118.148 115.700 0.408 0.000 2.475 489 S HA 0.538 5.008 4.470 0.000 0.000 0.249 489 S C -0.798 173.939 174.600 0.228 0.000 1.298 489 S CA -0.588 57.783 58.200 0.284 0.000 1.125 489 S CB -0.652 62.682 63.200 0.224 0.000 1.054 489 S HN 0.329 nan 8.310 nan 0.000 0.484 490 L N 1.790 123.143 121.223 0.217 0.000 2.325 490 L HA 0.565 4.905 4.340 0.000 0.000 0.278 490 L C 0.071 176.935 176.870 -0.011 0.000 1.023 490 L CA -0.924 53.941 54.840 0.042 0.000 0.811 490 L CB 1.038 43.044 42.059 -0.089 0.000 1.249 490 L HN 0.318 nan 8.230 nan 0.000 0.431 491 D N 0.622 120.961 120.400 -0.101 0.000 2.210 491 D HA 0.193 4.833 4.640 0.000 0.000 0.249 491 D C -0.429 175.767 176.300 -0.172 0.000 1.062 491 D CA -0.015 53.975 54.000 -0.017 0.000 0.891 491 D CB 1.578 42.391 40.800 0.022 0.000 1.186 491 D HN 0.364 nan 8.370 nan 0.000 0.432 492 Y N 0.737 121.117 120.300 0.133 0.000 2.557 492 Y HA 0.184 4.734 4.550 0.000 0.000 0.247 492 Y C 0.661 176.678 175.900 0.194 0.000 1.164 492 Y CA -0.295 57.908 58.100 0.172 0.000 1.218 492 Y CB 0.432 39.024 38.460 0.219 0.000 1.210 492 Y HN 0.158 nan 8.280 nan 0.000 0.529 505 W N 1.456 122.788 121.300 0.052 0.000 3.573 505 W HA 0.780 5.440 4.660 0.000 0.000 0.306 505 W C -1.556 175.013 176.519 0.084 0.000 1.227 505 W CA -0.736 56.658 57.345 0.082 0.000 1.212 505 W CB 0.225 29.734 29.460 0.081 0.000 1.331 505 W HN 0.827 nan 8.180 nan 0.000 0.524 506 E N 1.087 121.383 120.200 0.161 0.000 2.320 506 E HA 0.683 5.033 4.350 0.000 0.000 0.264 506 E C -1.365 175.416 176.600 0.302 0.000 0.923 506 E CA -1.311 55.099 56.400 0.017 0.000 0.796 506 E CB 3.092 32.799 29.700 0.011 0.000 1.262 506 E HN 0.203 nan 8.360 nan 0.000 0.428 507 V N 2.305 122.323 119.914 0.173 0.000 2.925 507 V HA 0.105 4.225 4.120 0.000 0.000 0.252 507 V C -1.378 174.760 176.094 0.073 0.000 0.913 507 V CA -0.440 62.011 62.300 0.252 0.000 0.933 507 V CB 1.274 33.254 31.823 0.262 0.000 1.039 507 V HN 0.582 nan 8.190 nan 0.000 0.507 508 E N 2.865 123.086 120.200 0.035 0.000 2.145 508 E HA 0.683 5.033 4.350 0.000 0.000 0.270 508 E C -1.125 175.390 176.600 -0.142 0.000 0.906 508 E CA -0.540 55.827 56.400 -0.056 0.000 0.761 508 E CB 2.946 32.619 29.700 -0.045 0.000 1.116 508 E HN 0.357 nan 8.360 nan 0.000 0.408 509 V N 3.357 123.136 119.914 -0.224 0.000 2.604 509 V HA 0.375 4.495 4.120 0.000 0.000 0.305 509 V C -0.490 175.484 176.094 -0.199 0.000 1.043 509 V CA -0.831 61.261 62.300 -0.348 0.000 0.888 509 V CB 2.037 33.455 31.823 -0.675 0.000 0.995 509 V HN 0.401 nan 8.190 nan 0.000 0.429 510 V N 3.411 123.240 119.914 -0.142 0.000 2.447 510 V HA 0.739 4.859 4.120 0.000 0.000 0.292 510 V C 0.118 176.187 176.094 -0.040 0.000 1.021 510 V CA -0.529 61.717 62.300 -0.091 0.000 0.850 510 V CB 1.618 33.417 31.823 -0.040 0.000 1.005 510 V HN 0.970 nan 8.190 nan 0.000 0.426 511 A N 3.469 126.247 122.820 -0.070 0.000 2.508 511 A HA 0.656 4.976 4.320 0.000 0.000 0.336 511 A C -0.412 177.180 177.584 0.015 0.000 1.360 511 A CA -0.501 51.537 52.037 0.002 0.000 0.841 511 A CB -0.271 18.708 19.000 -0.034 0.000 1.136 511 A HN 0.925 nan 8.150 nan 0.000 0.489 512 H N 1.786 120.875 119.070 0.031 0.000 2.975 512 H HA 0.418 4.974 4.556 0.000 0.000 0.303 512 H C 0.426 175.807 175.328 0.089 0.000 1.023 512 H CA 1.052 57.133 56.048 0.056 0.000 1.473 512 H CB 0.247 30.040 29.762 0.052 0.000 1.498 512 H HN 0.753 nan 8.280 nan 0.000 0.549 513 I N 0.097 120.785 120.570 0.197 0.000 3.145 513 I HA 0.676 4.846 4.170 0.000 0.000 0.313 513 I C -0.471 175.809 176.117 0.271 0.000 1.122 513 I CA -1.462 59.971 61.300 0.221 0.000 0.987 513 I CB 2.742 40.801 38.000 0.097 0.000 1.236 513 I HN 0.486 nan 8.210 nan 0.000 0.453 514 R N 3.106 123.829 120.500 0.372 0.000 2.837 514 R HA 0.462 4.802 4.340 0.000 0.000 0.245 514 R C -2.875 173.719 176.300 0.490 0.000 1.712 514 R CA -1.159 55.168 56.100 0.379 0.000 1.539 514 R CB 0.824 31.348 30.300 0.373 0.000 1.490 514 R HN 0.461 nan 8.270 nan 0.000 0.667 515 P HA -0.053 nan 4.420 nan 0.000 0.271 515 P C -0.236 177.301 177.300 0.395 0.000 1.212 515 P CA 0.598 63.990 63.100 0.486 0.000 0.788 515 P CB 0.840 32.768 31.700 0.380 0.000 0.865 516 A N -0.420 122.570 122.820 0.283 0.000 2.716 516 A HA 0.622 4.942 4.320 0.000 0.000 0.252 516 A C 0.052 177.742 177.584 0.176 0.000 1.144 516 A CA 0.663 52.872 52.037 0.287 0.000 0.995 516 A CB 0.028 19.207 19.000 0.299 0.000 1.252 516 A HN 0.583 nan 8.150 nan 0.000 0.593 517 A N 0.208 123.128 122.820 0.166 0.000 2.574 517 A HA 0.568 4.888 4.320 0.000 0.000 0.297 517 A C 0.091 177.763 177.584 0.147 0.000 1.062 517 A CA 0.184 52.302 52.037 0.135 0.000 0.686 517 A CB 0.743 19.809 19.000 0.111 0.000 1.285 517 A HN 0.232 nan 8.150 nan 0.000 0.403 518 D N 0.420 120.885 120.400 0.109 0.000 2.269 518 D HA 0.018 4.658 4.640 0.000 0.000 0.208 518 D C 0.751 177.100 176.300 0.082 0.000 0.963 518 D CA 1.838 55.892 54.000 0.089 0.000 0.864 518 D CB -0.195 40.644 40.800 0.064 0.000 0.936 518 D HN 0.623 nan 8.370 nan 0.000 0.505 519 T N -3.725 110.884 114.554 0.092 0.000 2.893 519 T HA 0.729 5.079 4.350 0.000 0.000 0.291 519 T C 0.054 174.821 174.700 0.113 0.000 1.028 519 T CA -0.427 61.720 62.100 0.078 0.000 0.995 519 T CB 2.220 71.120 68.868 0.053 0.000 1.051 519 T HN 0.498 nan 8.240 nan 0.000 0.470 520 G N 0.483 109.335 108.800 0.087 0.000 2.351 520 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 520 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 520 G C -1.269 173.657 174.900 0.044 0.000 1.685 520 G CA -0.822 44.349 45.100 0.118 0.000 0.936 520 G HN 0.966 nan 8.290 nan 0.000 0.714 521 V N 3.667 123.592 119.914 0.019 0.000 2.446 521 V HA 0.190 4.310 4.120 0.000 0.000 0.276 521 V C 1.702 177.760 176.094 -0.060 0.000 1.030 521 V CA -0.059 62.220 62.300 -0.035 0.000 1.033 521 V CB 0.421 32.204 31.823 -0.067 0.000 0.993 521 V HN 0.666 nan 8.190 nan 0.000 0.477 522 L N 4.316 125.470 121.223 -0.114 0.000 1.995 522 L HA 0.205 4.545 4.340 0.000 0.000 0.206 522 L C 0.832 177.713 176.870 0.018 0.000 1.098 522 L CA 1.341 56.074 54.840 -0.178 0.000 0.762 522 L CB -0.169 41.780 42.059 -0.184 0.000 0.900 522 L HN 0.534 nan 8.230 nan 0.000 0.441 523 F N -0.249 119.658 119.950 -0.072 0.000 2.541 523 F HA 0.698 5.225 4.527 0.000 0.000 0.331 523 F C -0.336 175.470 175.800 0.010 0.000 1.057 523 F CA -0.742 57.260 58.000 0.002 0.000 0.975 523 F CB 1.583 40.588 39.000 0.008 0.000 1.246 523 F HN 0.061 nan 8.300 nan 0.000 0.484 524 A N 3.639 125.863 122.820 -0.994 0.000 2.581 524 A HA 0.599 4.919 4.320 0.000 0.000 0.294 524 A C -2.295 174.899 177.584 -0.650 0.000 1.035 524 A CA -0.746 50.922 52.037 -0.616 0.000 0.684 524 A CB 0.705 19.515 19.000 -0.316 0.000 1.282 524 A HN 0.772 nan 8.150 nan 0.000 0.417 525 L N 0.340 121.338 121.223 -0.374 0.000 2.346 525 L HA 0.764 5.104 4.340 0.000 0.000 0.274 525 L C -0.881 175.901 176.870 -0.146 0.000 1.007 525 L CA -0.432 54.274 54.840 -0.223 0.000 0.818 525 L CB 2.029 43.950 42.059 -0.229 0.000 1.284 525 L HN 0.840 nan 8.230 nan 0.000 0.424 526 W N 2.112 123.209 121.300 -0.339 0.000 2.998 526 W HA 0.679 5.339 4.660 0.000 0.000 0.335 526 W C -1.049 175.287 176.519 -0.304 0.000 1.110 526 W CA -0.725 56.359 57.345 -0.435 0.000 1.230 526 W CB 1.876 30.890 29.460 -0.743 0.000 1.405 526 W HN 0.452 nan 8.180 nan 0.000 0.493 527 A N 7.908 130.266 122.820 -0.769 0.000 2.273 527 A HA 0.502 4.822 4.320 0.000 0.000 0.320 527 A C -2.095 174.777 177.584 -1.186 0.000 1.358 527 A CA -1.401 50.215 52.037 -0.702 0.000 0.910 527 A CB 0.992 19.655 19.000 -0.563 0.000 1.159 527 A HN 0.502 nan 8.150 nan 0.000 0.526 528 P HA -0.184 nan 4.420 nan 0.000 0.213 528 P C 0.615 177.522 177.300 -0.655 0.000 1.170 528 P CA 1.449 63.911 63.100 -1.063 0.000 0.902 528 P CB 0.253 31.758 31.700 -0.326 0.000 0.789 529 D N -0.723 119.452 120.400 -0.375 0.000 2.133 529 D HA -0.139 4.501 4.640 0.000 0.000 0.192 529 D C 1.581 177.742 176.300 -0.232 0.000 1.001 529 D CA 1.270 55.132 54.000 -0.230 0.000 0.844 529 D CB -0.640 40.068 40.800 -0.153 0.000 0.944 529 D HN 0.224 nan 8.370 nan 0.000 0.447 530 L N 0.216 121.267 121.223 -0.286 0.000 2.667 530 L HA 0.232 4.572 4.340 0.000 0.000 0.232 530 L C -0.177 176.519 176.870 -0.289 0.000 1.138 530 L CA -0.317 54.391 54.840 -0.220 0.000 0.921 530 L CB 0.185 42.161 42.059 -0.138 0.000 1.180 530 L HN -0.129 nan 8.230 nan 0.000 0.487 531 R N -0.424 119.770 120.500 -0.510 0.000 3.322 531 R HA -0.181 4.159 4.340 0.000 0.000 0.253 531 R C -0.028 176.035 176.300 -0.395 0.000 0.987 531 R CA 0.820 56.606 56.100 -0.523 0.000 0.666 531 R CB -2.561 27.681 30.300 -0.098 0.000 1.072 531 R HN 0.321 nan 8.270 nan 0.000 0.447 532 A N -0.286 122.190 122.820 -0.573 0.000 2.320 532 A HA 0.667 4.987 4.320 0.000 0.000 0.334 532 A C 0.534 177.890 177.584 -0.381 0.000 1.147 532 A CA -0.581 51.244 52.037 -0.353 0.000 0.820 532 A CB 1.687 20.516 19.000 -0.285 0.000 1.218 532 A HN 0.116 nan 8.150 nan 0.000 0.482 533 V N 3.357 123.145 119.914 -0.209 0.000 2.260 533 V HA 0.163 4.283 4.120 0.000 0.000 0.262 533 V C -1.791 174.165 176.094 -0.230 0.000 1.163 533 V CA -0.870 61.331 62.300 -0.164 0.000 1.194 533 V CB 0.091 31.862 31.823 -0.086 0.000 1.339 533 V HN 0.759 nan 8.190 nan 0.000 0.492 534 P HA -0.198 nan 4.420 nan 0.000 0.219 534 P C 0.285 177.475 177.300 -0.183 0.000 1.159 534 P CA 1.530 64.421 63.100 -0.349 0.000 0.944 534 P CB 0.283 31.694 31.700 -0.483 0.000 0.792 535 L N -2.236 118.888 121.223 -0.165 0.000 2.333 535 L HA 0.690 5.030 4.340 0.000 0.000 0.263 535 L C -0.981 175.847 176.870 -0.070 0.000 1.014 535 L CA -0.689 54.105 54.840 -0.076 0.000 0.820 535 L CB 2.011 44.060 42.059 -0.017 0.000 1.352 535 L HN 0.005 nan 8.230 nan 0.000 0.421 536 S N 2.145 117.843 115.700 -0.004 0.000 2.579 536 S HA 0.700 5.170 4.470 0.000 0.000 0.290 536 S C -1.760 172.866 174.600 0.044 0.000 1.123 536 S CA -0.715 57.482 58.200 -0.004 0.000 0.894 536 S CB 0.779 63.935 63.200 -0.073 0.000 1.095 536 S HN 0.578 nan 8.310 nan 0.000 0.450 537 V N 1.994 121.958 119.914 0.084 0.000 2.555 537 V HA 1.031 5.151 4.120 0.000 0.000 0.302 537 V C 0.547 176.642 176.094 0.002 0.000 1.038 537 V CA 0.183 62.515 62.300 0.053 0.000 0.887 537 V CB 0.990 32.864 31.823 0.085 0.000 0.991 537 V HN 1.608 nan 8.190 nan 0.000 0.434 538 A N 4.066 126.870 122.820 -0.026 0.000 2.515 538 A HA 0.912 5.232 4.320 0.000 0.000 0.299 538 A C -1.850 175.708 177.584 -0.043 0.000 1.179 538 A CA -0.655 51.355 52.037 -0.045 0.000 0.656 538 A CB 1.355 20.333 19.000 -0.036 0.000 1.306 538 A HN 0.668 nan 8.150 nan 0.000 0.459 539 L N 0.514 121.720 121.223 -0.029 0.000 2.346 539 L HA 0.821 5.161 4.340 0.000 0.000 0.274 539 L C -0.563 176.311 176.870 0.007 0.000 1.007 539 L CA -1.004 53.829 54.840 -0.011 0.000 0.818 539 L CB 1.626 43.692 42.059 0.012 0.000 1.284 539 L HN 0.827 nan 8.230 nan 0.000 0.424 540 V N -1.536 118.380 119.914 0.004 0.000 3.226 540 V HA 0.718 4.839 4.120 0.000 0.000 0.304 540 V C -1.725 174.375 176.094 0.009 0.000 1.336 540 V CA -0.868 61.438 62.300 0.009 0.000 1.066 540 V CB 2.210 34.034 31.823 0.002 0.000 1.087 540 V HN 0.828 nan 8.190 nan 0.000 0.451 551 Q N 0.947 120.749 119.800 0.003 0.000 2.397 551 Q HA -0.188 4.152 4.340 0.000 0.000 0.339 551 Q C -1.292 174.698 176.000 -0.017 0.000 1.314 551 Q CA 0.908 56.710 55.803 -0.000 0.000 0.927 551 Q CB -1.309 27.432 28.738 0.005 0.000 1.037 551 Q HN 0.487 nan 8.270 nan 0.000 0.305 552 L N -2.736 118.475 121.223 -0.020 0.000 2.775 552 L HA 0.805 5.145 4.340 0.000 0.000 0.263 552 L C -0.465 176.383 176.870 -0.036 0.000 1.017 552 L CA -1.490 53.329 54.840 -0.035 0.000 0.891 552 L CB 1.134 43.176 42.059 -0.028 0.000 1.482 552 L HN -0.020 nan 8.230 nan 0.000 0.410 553 V N 0.863 120.748 119.914 -0.048 0.000 3.214 553 V HA 0.645 4.765 4.120 0.000 0.000 0.306 553 V C -0.100 175.975 176.094 -0.033 0.000 1.078 553 V CA -0.096 62.176 62.300 -0.047 0.000 1.077 553 V CB 1.712 33.500 31.823 -0.059 0.000 1.121 553 V HN 0.660 nan 8.190 nan 0.000 0.468 554 V N 3.965 123.862 119.914 -0.028 0.000 2.719 554 V HA 0.408 4.528 4.120 0.000 0.000 0.289 554 V C -0.989 175.097 176.094 -0.014 0.000 1.167 554 V CA -0.364 61.924 62.300 -0.020 0.000 0.929 554 V CB 1.393 33.205 31.823 -0.017 0.000 1.050 554 V HN 0.772 nan 8.190 nan 0.000 0.448 555 L N 6.365 127.582 121.223 -0.009 0.000 2.418 555 L HA 0.935 5.275 4.340 0.000 0.000 0.265 555 L C 0.241 177.108 176.870 -0.005 0.000 1.143 555 L CA 0.641 55.482 54.840 0.002 0.000 0.809 555 L CB 1.611 43.673 42.059 0.004 0.000 1.124 555 L HN 1.070 nan 8.230 nan 0.000 0.456 556 A N 3.283 126.101 122.820 -0.005 0.000 2.597 556 A HA 0.617 4.937 4.320 0.000 0.000 0.292 556 A C -1.833 175.727 177.584 -0.039 0.000 1.057 556 A CA -0.468 51.554 52.037 -0.025 0.000 0.674 556 A CB 1.508 20.488 19.000 -0.033 0.000 1.278 556 A HN 0.365 nan 8.150 nan 0.000 0.416 557 V N 2.479 122.352 119.914 -0.069 0.000 2.444 557 V HA 0.509 4.629 4.120 0.000 0.000 0.294 557 V C 0.494 176.489 176.094 -0.165 0.000 1.022 557 V CA -0.054 62.189 62.300 -0.096 0.000 0.850 557 V CB 0.702 32.476 31.823 -0.081 0.000 0.992 557 V HN 1.152 nan 8.190 nan 0.000 0.426 558 E N 2.773 122.876 120.200 -0.161 0.000 3.548 558 E HA -0.317 4.033 4.350 0.000 0.000 0.311 558 E C 0.924 177.413 176.600 -0.186 0.000 1.526 558 E CA 1.589 57.875 56.400 -0.189 0.000 2.079 558 E CB -0.478 29.041 29.700 -0.301 0.000 1.934 558 E HN 1.052 nan 8.360 nan 0.000 0.458 559 H N 0.315 119.365 119.070 -0.033 0.000 2.560 559 H HA -0.000 4.556 4.556 0.000 0.000 0.283 559 H C 0.982 176.296 175.328 -0.024 0.000 1.028 559 H CA 1.454 57.484 56.048 -0.030 0.000 1.221 559 H CB -0.708 29.038 29.762 -0.027 0.000 1.363 559 H HN 0.358 nan 8.280 nan 0.000 0.594 560 T N -1.507 112.945 114.554 -0.171 0.000 2.824 560 T HA 0.709 5.059 4.350 0.000 0.000 0.280 560 T C 0.514 175.180 174.700 -0.058 0.000 0.995 560 T CA -0.410 61.645 62.100 -0.075 0.000 1.009 560 T CB 2.392 71.207 68.868 -0.088 0.000 0.955 560 T HN 0.426 nan 8.240 nan 0.000 0.452 561 A N 2.734 125.539 122.820 -0.026 0.000 2.275 561 A HA 0.641 4.961 4.320 0.000 0.000 0.276 561 A C 0.993 178.564 177.584 -0.022 0.000 1.232 561 A CA -0.313 51.711 52.037 -0.021 0.000 0.814 561 A CB -0.166 18.828 19.000 -0.011 0.000 1.145 561 A HN 1.042 nan 8.150 nan 0.000 0.508 562 L N -2.339 118.876 121.223 -0.014 0.000 4.478 562 L HA 0.430 4.770 4.340 0.000 0.000 0.444 562 L C 0.102 176.968 176.870 -0.006 0.000 1.013 562 L CA 0.685 55.520 54.840 -0.008 0.000 1.688 562 L CB 0.170 42.227 42.059 -0.003 0.000 1.834 562 L HN 1.125 nan 8.230 nan 0.000 0.629 563 A N 0.606 123.421 122.820 -0.008 0.000 2.574 563 A HA 0.650 4.970 4.320 0.000 0.000 0.298 563 A C -1.881 175.695 177.584 -0.013 0.000 0.987 563 A CA -0.441 51.591 52.037 -0.010 0.000 0.678 563 A CB 0.837 19.832 19.000 -0.009 0.000 1.296 563 A HN 0.004 nan 8.150 nan 0.000 0.420 564 L N 1.260 122.474 121.223 -0.015 0.000 2.194 564 L HA 0.935 5.275 4.340 0.000 0.000 0.248 564 L C -0.621 176.235 176.870 -0.023 0.000 1.071 564 L CA -1.106 53.723 54.840 -0.018 0.000 0.901 564 L CB 1.968 44.018 42.059 -0.015 0.000 1.497 564 L HN 0.736 nan 8.230 nan 0.000 0.442 565 M N 1.832 121.415 119.600 -0.028 0.000 2.394 565 M HA 0.132 4.612 4.480 0.000 0.000 0.267 565 M C -1.630 174.644 176.300 -0.044 0.000 0.992 565 M CA -0.592 54.688 55.300 -0.035 0.000 0.858 565 M CB 1.746 34.322 32.600 -0.040 0.000 2.027 565 M HN 0.654 nan 8.290 nan 0.000 0.508 566 E N 5.122 125.297 120.200 -0.041 0.000 2.366 566 E HA 0.657 5.007 4.350 0.000 0.000 0.266 566 E C -0.904 175.649 176.600 -0.079 0.000 1.051 566 E CA -0.255 56.117 56.400 -0.047 0.000 0.884 566 E CB 1.824 31.506 29.700 -0.030 0.000 1.006 566 E HN 0.717 nan 8.360 nan 0.000 0.417 567 I N 1.103 121.612 120.570 -0.100 0.000 2.752 567 I HA 0.140 4.310 4.170 0.000 0.000 0.295 567 I C -0.321 175.716 176.117 -0.132 0.000 1.219 567 I CA -0.965 60.220 61.300 -0.192 0.000 1.030 567 I CB 2.496 40.316 38.000 -0.301 0.000 1.259 567 I HN 0.385 nan 8.210 nan 0.000 0.423 568 K N 4.492 124.820 120.400 -0.119 0.000 2.333 568 K HA 0.142 4.462 4.320 0.000 0.000 0.241 568 K C 1.231 177.887 176.600 0.093 0.000 1.193 568 K CA -0.155 56.142 56.287 0.017 0.000 1.142 568 K CB 0.566 33.111 32.500 0.077 0.000 1.731 568 K HN 0.594 nan 8.250 nan 0.000 0.344 569 V N -2.356 117.587 119.914 0.049 0.000 2.453 569 V HA -0.242 3.878 4.120 0.000 0.000 0.252 569 V C 1.042 177.239 176.094 0.172 0.000 1.068 569 V CA 1.116 63.494 62.300 0.130 0.000 1.070 569 V CB -0.658 31.227 31.823 0.103 0.000 0.664 569 V HN 0.511 nan 8.190 nan 0.000 0.461 570 c N 3.151 121.826 118.600 0.125 0.000 2.694 570 c HA 0.526 5.096 4.570 0.000 0.000 0.517 570 c C 0.927 175.070 174.090 0.088 0.000 1.184 570 c CA 0.058 56.451 56.329 0.106 0.000 1.476 570 c CB -2.056 40.502 42.510 0.080 0.000 1.743 570 c HN 0.831 nan 8.230 nan 0.000 0.612 571 D N -1.140 119.322 120.400 0.104 0.000 2.563 571 D HA 0.059 4.699 4.640 0.000 0.000 0.256 571 D C 1.076 177.395 176.300 0.032 0.000 1.400 571 D CA 0.269 54.308 54.000 0.066 0.000 0.800 571 D CB -0.517 40.334 40.800 0.086 0.000 1.145 571 D HN 0.417 nan 8.370 nan 0.000 0.501 572 G N 1.381 110.208 108.800 0.044 0.000 2.422 572 G HA2 -0.293 3.667 3.960 0.000 0.000 0.301 572 G HA3 -0.293 3.667 3.960 0.000 0.000 0.301 572 G C -0.043 174.842 174.900 -0.024 0.000 0.981 572 G CA 0.594 45.694 45.100 -0.000 0.000 0.994 572 G HN 0.397 nan 8.290 nan 0.000 0.514 573 Q N -0.647 119.122 119.800 -0.053 0.000 2.301 573 Q HA 0.400 4.740 4.340 0.000 0.000 0.267 573 Q C 0.106 175.935 176.000 -0.283 0.000 1.035 573 Q CA -0.790 54.913 55.803 -0.168 0.000 0.856 573 Q CB 1.695 30.300 28.738 -0.220 0.000 1.337 573 Q HN 0.614 nan 8.270 nan 0.000 0.450 574 E N 2.340 122.428 120.200 -0.187 0.000 2.257 574 E HA 0.046 4.397 4.350 0.000 0.000 0.278 574 E C -0.785 175.683 176.600 -0.219 0.000 1.049 574 E CA -0.028 56.311 56.400 -0.101 0.000 0.876 574 E CB 0.436 30.149 29.700 0.022 0.000 1.035 574 E HN 0.357 nan 8.360 nan 0.000 0.419 575 H N 2.516 121.626 119.070 0.068 0.000 2.533 575 H HA 0.337 4.893 4.556 0.000 0.000 0.343 575 H C -0.628 174.684 175.328 -0.028 0.000 1.160 575 H CA -0.803 55.257 56.048 0.020 0.000 1.218 575 H CB 1.883 31.656 29.762 0.019 0.000 1.566 575 H HN 0.245 nan 8.280 nan 0.000 0.522 576 V N 3.260 123.203 119.914 0.049 0.000 2.260 576 V HA 0.077 4.197 4.120 0.000 0.000 0.263 576 V C 0.265 176.292 176.094 -0.111 0.000 1.036 576 V CA -0.609 61.609 62.300 -0.137 0.000 0.874 576 V CB 0.520 32.197 31.823 -0.243 0.000 1.116 576 V HN 0.396 nan 8.190 nan 0.000 0.454 577 V N 2.836 122.703 119.914 -0.079 0.000 2.585 577 V HA 0.302 4.422 4.120 0.000 0.000 0.296 577 V C 0.693 176.726 176.094 -0.102 0.000 1.035 577 V CA 0.732 62.985 62.300 -0.078 0.000 1.084 577 V CB 1.266 33.046 31.823 -0.071 0.000 0.953 577 V HN 0.838 nan 8.190 nan 0.000 0.483 578 T N 4.815 119.315 114.554 -0.089 0.000 2.991 578 T HA 0.602 4.952 4.350 0.000 0.000 0.303 578 T C -1.183 173.471 174.700 -0.077 0.000 1.015 578 T CA -0.408 61.636 62.100 -0.094 0.000 1.007 578 T CB 1.397 70.209 68.868 -0.094 0.000 1.034 578 T HN 0.351 nan 8.240 nan 0.000 0.446 579 V N 4.105 123.966 119.914 -0.088 0.000 2.495 579 V HA 0.772 4.892 4.120 0.000 0.000 0.298 579 V C -0.030 176.024 176.094 -0.067 0.000 1.031 579 V CA -0.714 61.546 62.300 -0.066 0.000 0.871 579 V CB 1.962 33.752 31.823 -0.055 0.000 0.988 579 V HN 0.937 nan 8.190 nan 0.000 0.432 580 S N 5.656 121.328 115.700 -0.047 0.000 2.659 580 S HA 0.816 5.286 4.470 0.000 0.000 0.312 580 S C -1.096 173.476 174.600 -0.046 0.000 1.114 580 S CA -0.473 57.696 58.200 -0.052 0.000 1.063 580 S CB 0.439 63.603 63.200 -0.059 0.000 0.996 580 S HN 0.557 nan 8.310 nan 0.000 0.478 581 L N 5.210 126.403 121.223 -0.051 0.000 2.388 581 L HA 0.822 5.162 4.340 0.000 0.000 0.264 581 L C -0.388 176.254 176.870 -0.380 0.000 0.998 581 L CA -1.049 53.751 54.840 -0.066 0.000 0.817 581 L CB 2.296 44.438 42.059 0.139 0.000 1.338 581 L HN 0.811 nan 8.230 nan 0.000 0.414 582 R N -0.367 119.760 120.500 -0.621 0.000 3.062 582 R HA 0.183 4.523 4.340 0.000 0.000 0.279 582 R C -2.068 173.889 176.300 -0.572 0.000 1.003 582 R CA -0.994 54.295 56.100 -1.351 0.000 0.872 582 R CB 0.712 30.512 30.300 -0.835 0.000 1.280 582 R HN 0.587 nan 8.270 nan 0.000 0.516 583 D N 0.852 121.041 120.400 -0.353 0.000 2.502 583 D HA 0.249 4.889 4.640 0.000 0.000 0.249 583 D C 1.117 177.418 176.300 0.002 0.000 1.188 583 D CA 1.403 55.480 54.000 0.129 0.000 0.890 583 D CB 0.672 41.628 40.800 0.260 0.000 1.140 583 D HN 0.922 nan 8.370 nan 0.000 0.505 584 G N 2.442 111.267 108.800 0.041 0.000 2.493 584 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 584 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 584 G C 0.111 175.007 174.900 -0.007 0.000 1.109 584 G CA 0.078 45.183 45.100 0.008 0.000 0.689 584 G HN 0.805 nan 8.290 nan 0.000 0.516 585 E N 0.572 120.749 120.200 -0.038 0.000 2.207 585 E HA 0.706 5.056 4.350 0.000 0.000 0.270 585 E C -0.496 176.091 176.600 -0.021 0.000 0.927 585 E CA -0.432 55.945 56.400 -0.039 0.000 0.799 585 E CB 1.693 31.352 29.700 -0.068 0.000 1.172 585 E HN 1.275 nan 8.360 nan 0.000 0.404 586 A N 3.189 126.005 122.820 -0.007 0.000 2.913 586 A HA 0.236 4.556 4.320 0.000 0.000 0.284 586 A C -0.697 176.887 177.584 -0.001 0.000 1.273 586 A CA -0.475 51.569 52.037 0.012 0.000 0.899 586 A CB 0.921 19.946 19.000 0.041 0.000 1.444 586 A HN 0.425 nan 8.150 nan 0.000 0.586 587 T N 1.025 115.570 114.554 -0.014 0.000 2.918 587 T HA 0.705 5.055 4.350 0.000 0.000 0.286 587 T C -1.041 173.646 174.700 -0.021 0.000 1.026 587 T CA -0.429 61.660 62.100 -0.018 0.000 1.031 587 T CB 0.986 69.839 68.868 -0.025 0.000 1.046 587 T HN 1.331 nan 8.240 nan 0.000 0.479 588 L N 3.631 124.840 121.223 -0.022 0.000 2.376 588 L HA 0.658 4.998 4.340 0.000 0.000 0.275 588 L C -0.810 176.040 176.870 -0.032 0.000 0.987 588 L CA -0.141 54.683 54.840 -0.028 0.000 0.828 588 L CB 1.659 43.704 42.059 -0.023 0.000 1.249 588 L HN 0.739 nan 8.230 nan 0.000 0.409 589 E N 3.674 123.851 120.200 -0.039 0.000 2.227 589 E HA 0.657 5.008 4.350 0.000 0.000 0.268 589 E C -1.365 175.208 176.600 -0.045 0.000 0.907 589 E CA -1.011 55.366 56.400 -0.039 0.000 0.786 589 E CB 2.896 32.573 29.700 -0.039 0.000 1.191 589 E HN 0.402 nan 8.360 nan 0.000 0.411 590 V N 3.402 123.293 119.914 -0.039 0.000 2.385 590 V HA 0.123 4.243 4.120 0.000 0.000 0.277 590 V C -0.711 175.374 176.094 -0.015 0.000 1.012 590 V CA -0.452 61.825 62.300 -0.038 0.000 0.832 590 V CB 0.862 32.651 31.823 -0.055 0.000 1.028 590 V HN 0.812 nan 8.190 nan 0.000 0.436 591 D N 3.670 124.063 120.400 -0.011 0.000 2.947 591 D HA -0.158 4.482 4.640 0.000 0.000 0.224 591 D C 1.085 177.383 176.300 -0.005 0.000 1.132 591 D CA 1.417 55.420 54.000 0.006 0.000 0.801 591 D CB -1.049 39.780 40.800 0.047 0.000 1.097 591 D HN 1.373 nan 8.370 nan 0.000 0.431 592 G N -0.217 108.572 108.800 -0.018 0.000 2.248 592 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 592 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 592 G C 0.147 175.040 174.900 -0.013 0.000 1.082 592 G CA 0.499 45.589 45.100 -0.017 0.000 0.863 592 G HN 0.488 nan 8.290 nan 0.000 0.495 593 T N 0.339 114.884 114.554 -0.016 0.000 3.176 593 T HA 0.380 4.730 4.350 0.000 0.000 0.337 593 T C 0.613 175.302 174.700 -0.019 0.000 0.957 593 T CA -0.785 61.306 62.100 -0.014 0.000 1.092 593 T CB 0.734 69.596 68.868 -0.010 0.000 1.018 593 T HN 0.579 nan 8.240 nan 0.000 0.473 594 R N 1.017 121.505 120.500 -0.019 0.000 2.861 594 R HA 0.490 4.831 4.340 0.000 0.000 0.268 594 R C 0.915 177.204 176.300 -0.018 0.000 1.027 594 R CA -0.170 55.918 56.100 -0.020 0.000 1.163 594 R CB 0.385 30.674 30.300 -0.018 0.000 1.060 594 R HN 0.599 nan 8.270 nan 0.000 0.483 595 G N -0.260 108.529 108.800 -0.019 0.000 2.537 595 G HA2 0.224 4.184 3.960 0.000 0.000 0.308 595 G HA3 0.224 4.184 3.960 0.000 0.000 0.308 595 G C -1.413 173.479 174.900 -0.014 0.000 1.237 595 G CA -0.606 44.484 45.100 -0.017 0.000 0.968 595 G HN 0.479 nan 8.290 nan 0.000 0.481 596 Q N 0.414 120.208 119.800 -0.012 0.000 2.296 596 Q HA 0.371 4.711 4.340 0.000 0.000 0.262 596 Q C 1.047 177.041 176.000 -0.008 0.000 0.981 596 Q CA -0.445 55.352 55.803 -0.009 0.000 0.905 596 Q CB 0.618 29.352 28.738 -0.008 0.000 1.186 596 Q HN 0.694 nan 8.270 nan 0.000 0.399 597 S N 3.299 118.995 115.700 -0.007 0.000 2.612 597 S HA 0.052 4.522 4.470 0.000 0.000 0.253 597 S C 0.345 174.942 174.600 -0.005 0.000 1.346 597 S CA -0.247 57.949 58.200 -0.006 0.000 0.976 597 S CB 0.651 63.849 63.200 -0.004 0.000 0.949 597 S HN 0.766 nan 8.310 nan 0.000 0.584 598 E N -0.562 119.635 120.200 -0.005 0.000 2.601 598 E HA 0.197 4.547 4.350 0.000 0.000 0.219 598 E C 0.954 177.552 176.600 -0.003 0.000 0.964 598 E CA 0.116 56.514 56.400 -0.004 0.000 1.050 598 E CB 0.474 30.171 29.700 -0.005 0.000 1.068 598 E HN 0.563 nan 8.360 nan 0.000 0.496 599 V N -0.459 119.453 119.914 -0.003 0.000 5.209 599 V HA 0.462 4.582 4.120 0.000 0.000 0.273 599 V C 0.999 177.093 176.094 -0.001 0.000 1.376 599 V CA 0.269 62.567 62.300 -0.002 0.000 0.689 599 V CB 0.500 32.322 31.823 -0.001 0.000 1.297 599 V HN 0.103 nan 8.190 nan 0.000 0.391 600 S N -2.575 113.125 115.700 0.000 0.000 2.849 600 S HA 0.549 5.019 4.470 0.000 0.000 0.226 600 S C 0.793 175.395 174.600 0.002 0.000 0.809 600 S CA 0.842 59.042 58.200 0.001 0.000 1.324 600 S CB -0.024 63.177 63.200 0.000 0.000 1.275 600 S HN 2.647 nan 8.310 nan 0.000 0.585 601 A N 0.384 123.207 122.820 0.004 0.000 4.115 601 A HA -0.236 4.084 4.320 0.000 0.000 0.268 601 A C 1.786 179.374 177.584 0.007 0.000 0.917 601 A CA 1.904 53.945 52.037 0.007 0.000 1.090 601 A CB -2.227 16.776 19.000 0.005 0.000 1.067 601 A HN 1.916 nan 8.150 nan 0.000 0.828 602 A N -2.070 120.753 122.820 0.004 0.000 1.963 602 A HA 0.261 4.581 4.320 0.000 0.000 0.207 602 A C 1.846 179.431 177.584 0.002 0.000 1.243 602 A CA 1.363 53.402 52.037 0.003 0.000 0.728 602 A CB -0.226 18.775 19.000 0.001 0.000 0.895 602 A HN 0.641 nan 8.150 nan 0.000 0.467 603 Q N -0.745 119.055 119.800 0.001 0.000 2.163 603 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 603 Q C 1.900 177.899 176.000 -0.002 0.000 0.954 603 Q CA 1.093 56.895 55.803 -0.002 0.000 0.851 603 Q CB -0.213 28.523 28.738 -0.003 0.000 0.928 603 Q HN 0.509 nan 8.270 nan 0.000 0.459 604 L N 0.908 122.132 121.223 0.003 0.000 2.261 604 L HA -0.201 4.139 4.340 0.000 0.000 0.216 604 L C 1.966 178.848 176.870 0.020 0.000 1.114 604 L CA 1.671 56.517 54.840 0.010 0.000 0.777 604 L CB -0.166 41.902 42.059 0.014 0.000 0.910 604 L HN 0.153 nan 8.230 nan 0.000 0.440 605 Q N -0.260 119.549 119.800 0.016 0.000 2.297 605 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 605 Q C 1.260 177.264 176.000 0.006 0.000 0.931 605 Q CA 0.692 56.508 55.803 0.022 0.000 0.885 605 Q CB 0.251 29.001 28.738 0.020 0.000 0.991 605 Q HN 0.664 nan 8.270 nan 0.000 0.498 606 E N 0.282 120.479 120.200 -0.005 0.000 2.321 606 E HA 0.001 4.351 4.350 0.000 0.000 0.189 606 E C 0.844 177.425 176.600 -0.032 0.000 1.125 606 E CA -0.043 56.346 56.400 -0.018 0.000 1.005 606 E CB 0.470 30.161 29.700 -0.015 0.000 1.140 606 E HN 0.053 nan 8.360 nan 0.000 0.457 607 R N -0.625 119.858 120.500 -0.027 0.000 3.609 607 R HA 0.179 4.519 4.340 0.000 0.000 0.149 607 R C 2.039 178.316 176.300 -0.038 0.000 0.948 607 R CA -0.016 56.058 56.100 -0.042 0.000 1.014 607 R CB -0.547 29.734 30.300 -0.032 0.000 1.404 607 R HN 0.111 nan 8.270 nan 0.000 0.493 608 L N 1.661 122.892 121.223 0.014 0.000 2.351 608 L HA -0.102 4.238 4.340 0.000 0.000 0.220 608 L C 2.351 179.206 176.870 -0.025 0.000 1.127 608 L CA 1.444 56.319 54.840 0.059 0.000 0.786 608 L CB -0.656 41.527 42.059 0.207 0.000 0.914 608 L HN 0.209 nan 8.230 nan 0.000 0.443 609 A N -0.268 122.532 122.820 -0.034 0.000 1.930 609 A HA -0.030 4.290 4.320 0.000 0.000 0.215 609 A C 2.278 179.779 177.584 -0.138 0.000 1.176 609 A CA 1.077 53.075 52.037 -0.064 0.000 0.632 609 A CB -0.368 18.610 19.000 -0.038 0.000 0.819 609 A HN 0.186 nan 8.150 nan 0.000 0.445 610 V N -0.189 119.643 119.914 -0.138 0.000 2.283 610 V HA -0.176 3.944 4.120 0.000 0.000 0.243 610 V C 2.401 178.365 176.094 -0.216 0.000 1.039 610 V CA 1.624 63.814 62.300 -0.184 0.000 1.016 610 V CB -1.040 30.701 31.823 -0.135 0.000 0.650 610 V HN 0.516 nan 8.190 nan 0.000 0.449 611 L N 1.612 122.724 121.223 -0.186 0.000 1.963 611 L HA -0.272 4.068 4.340 0.000 0.000 0.220 611 L C 2.699 179.285 176.870 -0.474 0.000 1.076 611 L CA 2.755 57.442 54.840 -0.255 0.000 0.772 611 L CB -0.931 40.945 42.059 -0.305 0.000 0.892 611 L HN 0.675 nan 8.230 nan 0.000 0.435 612 E N -0.802 118.951 120.200 -0.745 0.000 2.396 612 E HA -0.301 4.049 4.350 0.000 0.000 0.200 612 E C 2.153 178.485 176.600 -0.447 0.000 1.023 612 E CA 1.228 57.065 56.400 -0.938 0.000 0.857 612 E CB -0.371 28.728 29.700 -1.002 0.000 0.775 612 E HN 0.607 nan 8.360 nan 0.000 0.525 613 R N -0.518 119.789 120.500 -0.322 0.000 2.189 613 R HA -0.020 4.320 4.340 0.000 0.000 0.203 613 R C 2.105 178.277 176.300 -0.213 0.000 1.012 613 R CA 0.584 56.539 56.100 -0.241 0.000 1.015 613 R CB -0.028 30.122 30.300 -0.251 0.000 0.938 613 R HN 0.213 nan 8.270 nan 0.000 0.472 614 H N 0.801 119.736 119.070 -0.225 0.000 2.363 614 H HA -0.010 4.546 4.556 0.000 0.000 0.301 614 H C 1.789 177.015 175.328 -0.170 0.000 1.074 614 H CA 1.514 57.445 56.048 -0.195 0.000 1.354 614 H CB 0.102 29.735 29.762 -0.216 0.000 1.397 614 H HN 0.204 nan 8.280 nan 0.000 0.516 615 L N 0.263 121.438 121.223 -0.080 0.000 2.456 615 L HA -0.071 4.269 4.340 0.000 0.000 0.224 615 L C 2.018 178.883 176.870 -0.008 0.000 1.148 615 L CA 0.573 55.380 54.840 -0.054 0.000 0.825 615 L CB -0.262 41.724 42.059 -0.120 0.000 0.937 615 L HN 0.078 nan 8.230 nan 0.000 0.450 616 R N -0.389 120.084 120.500 -0.044 0.000 2.323 616 R HA 0.108 4.448 4.340 0.000 0.000 0.198 616 R C 0.185 176.485 176.300 -0.001 0.000 0.988 616 R CA 0.090 56.178 56.100 -0.021 0.000 1.041 616 R CB 0.103 30.374 30.300 -0.049 0.000 0.926 616 R HN 0.245 nan 8.270 nan 0.000 0.476 617 S N -0.092 115.612 115.700 0.008 0.000 2.697 617 S HA 0.423 4.893 4.470 0.000 0.000 0.289 617 S C -2.665 171.954 174.600 0.033 0.000 1.149 617 S CA -1.267 56.941 58.200 0.013 0.000 0.850 617 S CB 2.189 65.386 63.200 -0.005 0.000 1.151 617 S HN -0.155 nan 8.310 nan 0.000 0.491 618 P HA 0.205 nan 4.420 nan 0.000 0.264 618 P C -1.393 175.931 177.300 0.040 0.000 1.183 618 P CA -0.065 63.064 63.100 0.048 0.000 0.763 618 P CB 0.215 31.934 31.700 0.031 0.000 0.807 619 V N 2.530 122.502 119.914 0.097 0.000 2.612 619 V HA 0.360 4.480 4.120 0.000 0.000 0.301 619 V C -0.335 175.877 176.094 0.196 0.000 1.059 619 V CA -0.829 61.530 62.300 0.097 0.000 0.886 619 V CB 1.587 33.459 31.823 0.083 0.000 1.007 619 V HN 0.293 nan 8.190 nan 0.000 0.426 620 L N 3.099 124.454 121.223 0.220 0.000 2.326 620 L HA 0.531 4.871 4.340 0.000 0.000 0.278 620 L C 0.431 177.549 176.870 0.413 0.000 1.092 620 L CA 0.040 55.071 54.840 0.318 0.000 0.810 620 L CB 1.592 43.860 42.059 0.350 0.000 1.153 620 L HN 0.726 nan 8.230 nan 0.000 0.439 621 T N 3.099 117.908 114.554 0.425 0.000 2.753 621 T HA 0.449 4.799 4.350 0.000 0.000 0.297 621 T C -0.407 174.536 174.700 0.406 0.000 0.981 621 T CA -0.282 62.032 62.100 0.357 0.000 0.956 621 T CB 0.129 69.244 68.868 0.411 0.000 0.936 621 T HN 0.064 nan 8.240 nan 0.000 0.463 622 F N 2.037 121.938 119.950 -0.081 0.000 2.397 622 F HA 0.679 5.206 4.527 0.000 0.000 0.331 622 F C 0.534 176.331 175.800 -0.004 0.000 1.090 622 F CA -1.510 56.480 58.000 -0.018 0.000 1.065 622 F CB 1.169 40.020 39.000 -0.248 0.000 1.184 622 F HN 0.565 nan 8.300 nan 0.000 0.499 623 A N 1.154 124.161 122.820 0.312 0.000 2.343 623 A HA 0.607 4.927 4.320 0.000 0.000 0.308 623 A C 0.602 178.329 177.584 0.239 0.000 1.092 623 A CA -0.015 52.184 52.037 0.270 0.000 0.751 623 A CB 0.892 20.128 19.000 0.392 0.000 1.203 623 A HN 1.419 nan 8.150 nan 0.000 0.452 624 G N 1.150 109.976 108.800 0.043 0.000 2.304 624 G HA2 0.199 4.159 3.960 0.000 0.000 0.252 624 G HA3 0.199 4.159 3.960 0.000 0.000 0.252 624 G C 1.131 176.203 174.900 0.287 0.000 1.014 624 G CA 0.803 45.937 45.100 0.057 0.000 0.619 624 G HN 2.587 nan 8.290 nan 0.000 0.525 625 G N -1.497 107.493 108.800 0.318 0.000 2.489 625 G HA2 0.675 4.635 3.960 0.000 0.000 0.305 625 G HA3 0.675 4.635 3.960 0.000 0.000 0.305 625 G C -1.739 173.150 174.900 -0.018 0.000 1.311 625 G CA -0.411 44.805 45.100 0.193 0.000 0.813 625 G HN 0.897 nan 8.290 nan 0.000 0.480 626 L N 1.260 122.313 121.223 -0.283 0.000 2.409 626 L HA 0.541 4.881 4.340 0.000 0.000 0.262 626 L C -1.963 174.584 176.870 -0.539 0.000 0.992 626 L CA -1.844 52.616 54.840 -0.635 0.000 0.817 626 L CB 2.991 44.698 42.059 -0.587 0.000 1.350 626 L HN 0.428 nan 8.230 nan 0.000 0.411 627 P HA -0.070 nan 4.420 nan 0.000 0.278 627 P C -0.823 176.328 177.300 -0.249 0.000 1.270 627 P CA -0.255 62.585 63.100 -0.434 0.000 0.800 627 P CB 0.448 31.619 31.700 -0.882 0.000 1.142 628 D N 0.285 120.639 120.400 -0.076 0.000 2.385 628 D HA 0.144 4.784 4.640 0.000 0.000 0.260 628 D C -0.243 176.056 176.300 -0.002 0.000 1.326 628 D CA 0.128 54.116 54.000 -0.020 0.000 1.023 628 D CB -0.399 40.421 40.800 0.033 0.000 1.083 628 D HN 0.105 nan 8.370 nan 0.000 0.517 629 V N 1.928 121.823 119.914 -0.033 0.000 2.919 629 V HA 0.710 4.830 4.120 0.000 0.000 0.316 629 V C -2.568 173.521 176.094 -0.009 0.000 1.077 629 V CA -2.159 60.150 62.300 0.015 0.000 0.977 629 V CB 1.363 33.202 31.823 0.028 0.000 1.039 629 V HN 0.188 nan 8.190 nan 0.000 0.441 630 P HA 0.141 nan 4.420 nan 0.000 0.268 630 P C 0.884 178.172 177.300 -0.020 0.000 1.204 630 P CA 0.086 63.180 63.100 -0.011 0.000 0.768 630 P CB 1.223 32.916 31.700 -0.012 0.000 0.842 631 V N 3.054 122.955 119.914 -0.022 0.000 2.527 631 V HA -0.227 3.893 4.120 0.000 0.000 0.255 631 V C 1.361 177.443 176.094 -0.020 0.000 1.081 631 V CA 2.845 65.130 62.300 -0.025 0.000 1.092 631 V CB -1.211 30.601 31.823 -0.019 0.000 0.673 631 V HN 0.771 nan 8.190 nan 0.000 0.470 632 T N -3.053 111.489 114.554 -0.020 0.000 3.235 632 T HA 0.167 4.517 4.350 0.000 0.000 0.251 632 T C 1.436 176.136 174.700 0.000 0.000 1.060 632 T CA 0.689 62.779 62.100 -0.017 0.000 0.949 632 T CB 0.192 69.036 68.868 -0.040 0.000 1.020 632 T HN 0.453 nan 8.240 nan 0.000 0.564 633 S N 1.034 116.736 115.700 0.003 0.000 2.501 633 S HA 0.616 5.086 4.470 0.000 0.000 0.220 633 S C 0.919 175.538 174.600 0.032 0.000 0.997 633 S CA 0.127 58.342 58.200 0.025 0.000 0.919 633 S CB 0.054 63.258 63.200 0.006 0.000 0.778 633 S HN 0.908 nan 8.310 nan 0.000 0.523 634 A N 0.612 123.438 122.820 0.010 0.000 2.566 634 A HA 0.612 4.932 4.320 0.000 0.000 0.290 634 A C -2.572 175.006 177.584 -0.010 0.000 1.071 634 A CA -1.023 51.010 52.037 -0.007 0.000 0.658 634 A CB -0.156 18.815 19.000 -0.047 0.000 1.285 634 A HN -0.047 nan 8.150 nan 0.000 0.427 635 P HA 0.012 nan 4.420 nan 0.000 0.215 635 P C 0.109 177.396 177.300 -0.022 0.000 1.157 635 P CA 1.415 64.507 63.100 -0.013 0.000 0.868 635 P CB 0.057 31.748 31.700 -0.016 0.000 0.788 636 V N -1.814 118.078 119.914 -0.036 0.000 2.823 636 V HA 0.402 4.522 4.120 0.000 0.000 0.312 636 V C 0.626 176.674 176.094 -0.078 0.000 1.072 636 V CA -0.073 62.201 62.300 -0.044 0.000 0.937 636 V CB 1.735 33.538 31.823 -0.035 0.000 1.013 636 V HN 0.074 nan 8.190 nan 0.000 0.430 637 T N -1.374 113.123 114.554 -0.096 0.000 3.186 637 T HA 0.458 4.808 4.350 0.000 0.000 0.292 637 T C 0.455 175.007 174.700 -0.246 0.000 0.915 637 T CA 0.554 62.555 62.100 -0.164 0.000 0.902 637 T CB 0.438 69.218 68.868 -0.145 0.000 1.192 637 T HN 1.011 nan 8.240 nan 0.000 0.563 638 A N 1.430 124.155 122.820 -0.158 0.000 2.304 638 A HA 0.696 5.016 4.320 0.000 0.000 0.271 638 A C -0.309 177.200 177.584 -0.124 0.000 1.091 638 A CA -0.591 51.358 52.037 -0.148 0.000 0.812 638 A CB -0.081 18.924 19.000 0.009 0.000 1.056 638 A HN 0.373 nan 8.150 nan 0.000 0.489 639 F N 0.302 120.289 119.950 0.061 0.000 2.471 639 F HA 0.265 4.792 4.527 0.000 0.000 0.353 639 F C 0.402 176.261 175.800 0.098 0.000 1.113 639 F CA 0.433 58.484 58.000 0.084 0.000 1.262 639 F CB 0.286 39.323 39.000 0.062 0.000 1.146 639 F HN 0.569 nan 8.300 nan 0.000 0.578 640 Y N 3.866 124.256 120.300 0.149 0.000 2.346 640 Y HA 0.362 4.912 4.550 0.000 0.000 0.330 640 Y C -0.149 175.763 175.900 0.019 0.000 1.178 640 Y CA -1.212 56.906 58.100 0.030 0.000 1.331 640 Y CB 0.575 38.982 38.460 -0.088 0.000 1.253 640 Y HN 0.471 nan 8.280 nan 0.000 0.529 641 R N 4.362 124.490 120.500 -0.620 0.000 2.412 641 R HA 0.577 4.917 4.340 0.000 0.000 0.304 641 R C -0.944 174.801 176.300 -0.926 0.000 1.066 641 R CA 0.231 55.930 56.100 -0.668 0.000 0.923 641 R CB 0.427 30.583 30.300 -0.241 0.000 1.156 641 R HN 1.105 nan 8.270 nan 0.000 0.513 642 G N 1.415 109.501 108.800 -1.190 0.000 2.345 642 G HA2 0.009 3.969 3.960 0.000 0.000 0.285 642 G HA3 0.009 3.969 3.960 0.000 0.000 0.285 642 G C -1.624 173.087 174.900 -0.316 0.000 1.297 642 G CA -0.578 44.105 45.100 -0.695 0.000 0.875 642 G HN 0.564 nan 8.290 nan 0.000 0.506 643 c N 0.685 119.387 118.600 0.169 0.000 2.452 643 c HA 0.902 5.472 4.570 0.000 0.000 0.379 643 c C 0.290 174.663 174.090 0.473 0.000 1.275 643 c CA 0.051 56.594 56.329 0.358 0.000 2.056 643 c CB -0.419 42.312 42.510 0.369 0.000 2.506 643 c HN 0.928 nan 8.230 nan 0.000 0.560 644 M N 5.408 125.300 119.600 0.485 0.000 2.296 644 M HA 0.287 4.767 4.480 0.000 0.000 0.268 644 M C -1.235 175.276 176.300 0.351 0.000 1.048 644 M CA 0.104 55.654 55.300 0.416 0.000 0.966 644 M CB 1.690 34.533 32.600 0.406 0.000 1.912 644 M HN 0.637 nan 8.290 nan 0.000 0.484 645 T N 5.810 120.508 114.554 0.239 0.000 2.779 645 T HA 0.634 4.984 4.350 0.000 0.000 0.280 645 T C -0.657 174.147 174.700 0.174 0.000 0.987 645 T CA -0.482 61.720 62.100 0.169 0.000 0.966 645 T CB 0.964 69.864 68.868 0.053 0.000 0.933 645 T HN 0.560 nan 8.240 nan 0.000 0.442 646 L N 3.060 124.371 121.223 0.147 0.000 2.317 646 L HA 0.545 4.885 4.340 0.000 0.000 0.281 646 L C 0.396 177.299 176.870 0.056 0.000 1.024 646 L CA -0.749 54.156 54.840 0.107 0.000 0.810 646 L CB 1.641 43.780 42.059 0.134 0.000 1.240 646 L HN 0.514 nan 8.230 nan 0.000 0.427 647 E N 2.738 122.953 120.200 0.025 0.000 2.141 647 E HA 0.345 4.695 4.350 0.000 0.000 0.259 647 E C -1.305 175.257 176.600 -0.064 0.000 0.883 647 E CA -0.412 55.986 56.400 -0.003 0.000 0.744 647 E CB 2.501 32.216 29.700 0.025 0.000 1.150 647 E HN 0.238 nan 8.360 nan 0.000 0.420 648 V N 4.722 124.594 119.914 -0.070 0.000 2.293 648 V HA 0.156 4.276 4.120 0.000 0.000 0.275 648 V C -0.181 175.876 176.094 -0.061 0.000 1.021 648 V CA -0.629 61.618 62.300 -0.089 0.000 0.815 648 V CB 0.578 32.380 31.823 -0.034 0.000 1.025 648 V HN 0.760 nan 8.190 nan 0.000 0.448 649 N N 4.333 123.005 118.700 -0.047 0.000 2.858 649 N HA -0.156 4.584 4.740 0.000 0.000 0.247 649 N C 0.775 176.266 175.510 -0.032 0.000 1.092 649 N CA 0.830 53.861 53.050 -0.031 0.000 0.675 649 N CB -0.824 37.634 38.487 -0.050 0.000 0.959 649 N HN 0.845 nan 8.380 nan 0.000 0.558 650 R N -2.952 117.532 120.500 -0.027 0.000 3.977 650 R HA -0.267 4.073 4.340 0.000 0.000 0.428 650 R C 0.191 176.483 176.300 -0.013 0.000 1.079 650 R CA 1.614 57.704 56.100 -0.016 0.000 1.269 650 R CB -0.889 29.403 30.300 -0.013 0.000 1.856 650 R HN 0.448 nan 8.270 nan 0.000 0.551 651 R N 0.921 121.408 120.500 -0.023 0.000 2.604 651 R HA 0.407 4.747 4.340 0.000 0.000 0.287 651 R C -0.718 175.571 176.300 -0.018 0.000 0.970 651 R CA -0.884 55.205 56.100 -0.019 0.000 0.946 651 R CB 1.100 31.382 30.300 -0.031 0.000 1.127 651 R HN -0.068 nan 8.270 nan 0.000 0.473 652 L N 4.214 125.436 121.223 -0.002 0.000 2.289 652 L HA 0.339 4.679 4.340 0.000 0.000 0.285 652 L C -0.925 175.948 176.870 0.004 0.000 1.049 652 L CA -0.064 54.779 54.840 0.005 0.000 0.804 652 L CB 1.077 43.146 42.059 0.017 0.000 1.195 652 L HN 0.494 nan 8.230 nan 0.000 0.428 653 L N 4.897 126.117 121.223 -0.006 0.000 2.313 653 L HA 0.251 4.591 4.340 0.000 0.000 0.282 653 L C -0.155 176.778 176.870 0.105 0.000 1.092 653 L CA -0.132 54.703 54.840 -0.009 0.000 0.831 653 L CB 0.615 42.629 42.059 -0.076 0.000 1.159 653 L HN 0.617 nan 8.230 nan 0.000 0.442 654 D N 4.356 124.866 120.400 0.183 0.000 2.412 654 D HA 0.146 4.786 4.640 0.000 0.000 0.224 654 D C 0.998 177.451 176.300 0.255 0.000 1.093 654 D CA -0.333 53.772 54.000 0.174 0.000 0.850 654 D CB 1.454 42.372 40.800 0.197 0.000 1.046 654 D HN 0.435 nan 8.370 nan 0.000 0.507 655 L N 2.688 124.004 121.223 0.155 0.000 2.349 655 L HA -0.145 4.195 4.340 0.000 0.000 0.220 655 L C 1.343 178.291 176.870 0.130 0.000 1.130 655 L CA 0.787 55.699 54.840 0.121 0.000 0.791 655 L CB -0.006 42.056 42.059 0.006 0.000 0.918 655 L HN 0.368 nan 8.230 nan 0.000 0.444 656 D N -0.483 120.049 120.400 0.220 0.000 2.323 656 D HA -0.092 4.548 4.640 0.000 0.000 0.209 656 D C 1.865 178.287 176.300 0.204 0.000 0.973 656 D CA 0.677 54.826 54.000 0.248 0.000 0.874 656 D CB 0.227 41.153 40.800 0.209 0.000 0.930 656 D HN 0.297 nan 8.370 nan 0.000 0.521 657 E N 0.585 120.906 120.200 0.201 0.000 2.474 657 E HA 0.145 4.495 4.350 0.000 0.000 0.194 657 E C 0.852 177.539 176.600 0.145 0.000 1.041 657 E CA -0.134 56.378 56.400 0.187 0.000 0.874 657 E CB 0.366 30.205 29.700 0.232 0.000 0.914 657 E HN 0.111 nan 8.360 nan 0.000 0.498 658 A N 0.858 123.646 122.820 -0.053 0.000 2.433 658 A HA 0.277 4.597 4.320 0.000 0.000 0.250 658 A C 1.389 178.872 177.584 -0.168 0.000 1.113 658 A CA 0.743 52.401 52.037 -0.633 0.000 0.794 658 A CB 0.260 18.669 19.000 -0.985 0.000 1.067 658 A HN 0.175 nan 8.150 nan 0.000 0.510 659 A N -1.597 121.075 122.820 -0.248 0.000 2.147 659 A HA 0.436 4.756 4.320 0.000 0.000 0.211 659 A C 0.202 177.791 177.584 0.008 0.000 1.160 659 A CA 1.203 53.248 52.037 0.014 0.000 0.781 659 A CB -0.074 19.034 19.000 0.179 0.000 0.842 659 A HN 1.474 nan 8.150 nan 0.000 0.475 660 Y N -0.850 119.094 120.300 -0.593 0.000 2.282 660 Y HA 0.414 4.964 4.550 0.000 0.000 0.317 660 Y C -1.106 174.153 175.900 -1.069 0.000 1.236 660 Y CA -0.860 56.787 58.100 -0.755 0.000 1.134 660 Y CB 0.697 38.618 38.460 -0.897 0.000 1.267 660 Y HN 0.005 nan 8.280 nan 0.000 0.410 661 K N 6.188 125.274 120.400 -2.190 0.000 2.323 661 K HA 0.270 4.590 4.320 0.000 0.000 0.259 661 K C -0.865 174.856 176.600 -1.465 0.000 0.947 661 K CA -0.680 54.702 56.287 -1.509 0.000 0.819 661 K CB 0.959 32.667 32.500 -1.321 0.000 1.109 661 K HN 0.985 nan 8.250 nan 0.000 0.429 662 H N 2.289 120.788 119.070 -0.952 0.000 2.948 662 H HA -0.012 4.544 4.556 0.000 0.000 0.351 662 H C 0.281 175.304 175.328 -0.507 0.000 1.079 662 H CA 0.666 56.322 56.048 -0.653 0.000 1.407 662 H CB 1.163 30.690 29.762 -0.391 0.000 1.373 662 H HN 0.722 nan 8.280 nan 0.000 0.605 663 S N 2.492 117.690 115.700 -0.836 0.000 2.402 663 S HA -0.124 4.346 4.470 0.000 0.000 0.229 663 S C 0.913 175.243 174.600 -0.452 0.000 1.021 663 S CA 1.148 59.011 58.200 -0.561 0.000 0.974 663 S CB 0.022 62.974 63.200 -0.413 0.000 0.800 663 S HN 0.659 nan 8.310 nan 0.000 0.484 664 D N 0.897 120.926 120.400 -0.618 0.000 2.352 664 D HA 0.163 4.803 4.640 0.000 0.000 0.232 664 D C 0.123 176.334 176.300 -0.148 0.000 1.055 664 D CA 0.248 54.088 54.000 -0.266 0.000 0.891 664 D CB -0.131 40.568 40.800 -0.170 0.000 0.897 664 D HN 0.382 nan 8.370 nan 0.000 0.529 665 I N 1.328 121.776 120.570 -0.202 0.000 2.342 665 I HA 0.070 4.240 4.170 0.000 0.000 0.291 665 I C 0.400 176.429 176.117 -0.146 0.000 1.010 665 I CA -0.449 60.715 61.300 -0.226 0.000 1.308 665 I CB 1.233 39.029 38.000 -0.340 0.000 1.400 665 I HN -0.172 nan 8.210 nan 0.000 0.488 666 T N 3.107 117.624 114.554 -0.062 0.000 2.727 666 T HA 0.385 4.735 4.350 0.000 0.000 0.298 666 T C 1.090 175.813 174.700 0.039 0.000 0.942 666 T CA -0.561 61.567 62.100 0.045 0.000 0.997 666 T CB 1.601 70.542 68.868 0.123 0.000 0.917 666 T HN 0.702 nan 8.240 nan 0.000 0.487 667 A N 2.909 125.786 122.820 0.095 0.000 1.903 667 A HA -0.166 4.154 4.320 0.000 0.000 0.219 667 A C 1.231 178.835 177.584 0.034 0.000 1.191 667 A CA 1.567 53.672 52.037 0.113 0.000 0.638 667 A CB -0.774 18.427 19.000 0.335 0.000 0.823 667 A HN 0.956 nan 8.150 nan 0.000 0.451 668 H N -1.588 117.553 119.070 0.119 0.000 2.790 668 H HA 0.452 5.008 4.556 0.000 0.000 0.232 668 H C -0.804 174.658 175.328 0.224 0.000 1.313 668 H CA -0.048 56.089 56.048 0.148 0.000 1.011 668 H CB 0.300 30.158 29.762 0.160 0.000 2.105 668 H HN 0.413 nan 8.280 nan 0.000 0.580 669 S N -0.659 115.223 115.700 0.303 0.000 2.584 669 S HA 0.495 4.965 4.470 0.000 0.000 0.280 669 S C -0.868 173.908 174.600 0.292 0.000 1.162 669 S CA -0.702 57.698 58.200 0.332 0.000 0.951 669 S CB 0.353 63.734 63.200 0.302 0.000 1.108 669 S HN 0.195 nan 8.310 nan 0.000 0.464 670 c N 4.547 123.271 118.600 0.207 0.000 2.456 670 c HA 0.813 5.383 4.570 0.000 0.000 0.325 670 c C -2.186 171.790 174.090 -0.189 0.000 1.217 670 c CA -1.314 55.045 56.329 0.050 0.000 1.687 670 c CB 1.523 44.127 42.510 0.156 0.000 2.270 670 c HN 0.762 nan 8.230 nan 0.000 0.499 671 P HA 0.273 nan 4.420 nan 0.000 0.274 671 P C -2.676 174.537 177.300 -0.144 0.000 1.237 671 P CA -1.041 61.613 63.100 -0.744 0.000 0.793 671 P CB 0.181 31.029 31.700 -1.422 0.000 0.977 672 P HA 0.073 nan 4.420 nan 0.000 0.276 672 P C -0.460 176.713 177.300 -0.211 0.000 1.252 672 P CA -0.227 62.827 63.100 -0.076 0.000 0.802 672 P CB 0.554 32.208 31.700 -0.078 0.000 1.035 673 V N 1.764 121.447 119.914 -0.385 0.000 2.387 673 V HA 0.050 4.170 4.120 0.000 0.000 0.260 673 V C 1.128 177.030 176.094 -0.320 0.000 1.054 673 V CA -0.192 61.726 62.300 -0.638 0.000 0.967 673 V CB -0.737 30.741 31.823 -0.575 0.000 1.036 673 V HN 0.618 nan 8.190 nan 0.000 0.481 674 E N 8.361 128.408 120.200 -0.255 0.000 2.406 674 E HA 0.032 4.382 4.350 0.000 0.000 0.247 674 E C -1.893 174.637 176.600 -0.116 0.000 1.160 674 E CA -1.241 55.077 56.400 -0.136 0.000 0.950 674 E CB 0.538 30.187 29.700 -0.085 0.000 0.993 674 E HN 0.543 nan 8.360 nan 0.000 0.472 675 P HA 0.087 nan 4.420 nan 0.000 0.271 675 P C -1.041 176.230 177.300 -0.048 0.000 1.233 675 P CA -0.104 62.953 63.100 -0.071 0.000 0.764 675 P CB 1.427 33.092 31.700 -0.058 0.000 0.825 676 A N 2.987 125.783 122.820 -0.041 0.000 2.373 676 A HA 0.973 5.293 4.320 0.000 0.000 0.291 676 A C -0.377 177.196 177.584 -0.018 0.000 1.171 676 A CA -0.074 51.948 52.037 -0.025 0.000 0.922 676 A CB 1.345 20.333 19.000 -0.020 0.000 1.400 676 A HN 0.754 nan 8.150 nan 0.000 0.474 677 A N 0.000 122.813 122.820 -0.011 0.000 2.254 677 A HA 0.000 4.320 4.320 0.000 0.000 0.244 677 A CA 0.000 nan 52.037 nan 0.000 0.836 677 A CB 0.000 19.000 19.000 0.000 0.000 0.831 677 A HN 0.000 nan 8.150 nan 0.000 0.486