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 2bmb_1_A DATA FIRST_RESID 336 DATA SEQUENCE SWKRAFLAFG SNIGDRFKHI QMALQLLSRE KTVKLRNISS IFESEPMYFK DATA SEQUENCE DQTPFMNGCV EVETLLTPSE LLKLCKKIEY EELQRXXXXX XXXXTIDLDI DATA SEQUENCE VMFLNSAGED IIVNEPDLNI PHPRMLERTF VLEPLCELIS PVHLHPVTAE DATA SEQUENCE PIVDHLKQLY DKQHDEDTLW KLVPLPYRSG VEPRFLKFKT ATKXXXXXXX DATA SEQUENCE TNRITVSPTY IMAIFNATPD SFSDGGEHFA DIESQLNDII KLCKDALYLH DATA SEQUENCE ESVIIDVGGC STRPNSIQAS EEEEIRRSIP LIKAIRESTE LPQDKVILSI DATA SEQUENCE DTYRSNVAKE AIKVGVDIIN DISGGLFDSN MFAVIAENPE ICYILSHTRG DATA SEQUENCE DISTMNRLAH YENFALGDSI QQEFVHNTDI QQLDDLKDKT VLIRNVGQEI DATA SEQUENCE GERYIKAIDN GVKRWQILID PGLGFAKTWK QNLQIIRHIP ILKNYSFTMN DATA SEQUENCE SNNSQVYVNL RNMPVLLGPS RKKFIGHITK DVDAKQRDFA TGAVVASCIG DATA SEQUENCE FGSDMVRVHD VKNCSKSIKL ADAIYKGLE 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 336 S HA 0.000 nan 4.470 nan 0.000 0.327 336 S C 0.000 174.656 174.600 0.093 0.000 1.055 336 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 336 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 337 W N 3.447 124.750 121.300 0.005 0.000 3.103 337 W HA 0.001 4.662 4.660 0.001 0.000 0.449 337 W C -0.234 176.263 176.519 -0.036 0.000 1.840 337 W CA 0.326 57.660 57.345 -0.018 0.000 0.465 337 W CB -0.907 28.538 29.460 -0.025 0.000 2.860 337 W HN 0.556 nan 8.180 nan 0.000 0.428 338 K N 1.920 122.393 120.400 0.123 0.000 2.168 338 K HA 0.762 5.083 4.320 0.001 0.000 0.239 338 K C 0.128 176.639 176.600 -0.148 0.000 0.999 338 K CA -1.205 55.070 56.287 -0.020 0.000 0.900 338 K CB 1.313 33.791 32.500 -0.037 0.000 1.111 338 K HN 0.292 nan 8.250 nan 0.000 0.452 339 R N 0.085 120.401 120.500 -0.306 0.000 2.637 339 R HA 0.676 5.016 4.340 0.001 0.000 0.291 339 R C -1.684 174.254 176.300 -0.604 0.000 0.963 339 R CA -0.460 55.421 56.100 -0.364 0.000 0.901 339 R CB 1.665 31.834 30.300 -0.217 0.000 1.160 339 R HN 0.726 nan 8.270 nan 0.000 0.457 340 A N 3.522 125.995 122.820 -0.578 0.000 2.515 340 A HA 0.672 4.993 4.320 0.001 0.000 0.298 340 A C -1.703 175.601 177.584 -0.465 0.000 1.059 340 A CA -0.618 51.162 52.037 -0.428 0.000 0.698 340 A CB 1.083 19.904 19.000 -0.297 0.000 1.289 340 A HN 0.589 nan 8.150 nan 0.000 0.404 341 F N 1.182 121.129 119.950 -0.005 0.000 2.449 341 F HA 0.620 5.147 4.527 0.001 0.000 0.342 341 F C -0.194 175.642 175.800 0.059 0.000 1.127 341 F CA -0.404 57.609 58.000 0.022 0.000 0.975 341 F CB 1.834 40.823 39.000 -0.019 0.000 1.146 341 F HN 0.355 nan 8.300 nan 0.000 0.444 342 L N 3.379 124.739 121.223 0.227 0.000 2.346 342 L HA 0.832 5.173 4.340 0.001 0.000 0.276 342 L C -0.158 176.819 176.870 0.178 0.000 1.006 342 L CA -1.149 53.812 54.840 0.202 0.000 0.817 342 L CB 1.828 44.014 42.059 0.212 0.000 1.272 342 L HN 0.678 nan 8.230 nan 0.000 0.421 343 A N 2.847 125.732 122.820 0.108 0.000 2.309 343 A HA 0.816 5.136 4.320 0.001 0.000 0.298 343 A C -0.779 176.878 177.584 0.122 0.000 1.165 343 A CA -0.280 51.760 52.037 0.005 0.000 0.821 343 A CB 0.422 19.393 19.000 -0.047 0.000 1.102 343 A HN 0.570 nan 8.150 nan 0.000 0.500 344 F N 0.045 120.098 119.950 0.171 0.000 2.593 344 F HA 0.921 5.449 4.527 0.001 0.000 0.320 344 F C 0.173 176.092 175.800 0.198 0.000 1.060 344 F CA -1.040 57.065 58.000 0.174 0.000 0.940 344 F CB 1.603 40.708 39.000 0.175 0.000 1.268 344 F HN 0.830 nan 8.300 nan 0.000 0.475 345 G N 0.085 109.167 108.800 0.470 0.000 2.732 345 G HA2 0.531 4.491 3.960 0.001 0.000 0.296 345 G HA3 0.531 4.491 3.960 0.001 0.000 0.296 345 G C -2.147 172.995 174.900 0.404 0.000 1.448 345 G CA -0.844 44.502 45.100 0.410 0.000 0.911 345 G HN 0.922 nan 8.290 nan 0.000 0.528 346 S N -0.221 115.713 115.700 0.389 0.000 2.543 346 S HA 0.552 5.022 4.470 0.001 0.000 0.271 346 S C -0.440 174.146 174.600 -0.022 0.000 1.148 346 S CA -0.529 57.801 58.200 0.217 0.000 0.914 346 S CB 1.365 64.708 63.200 0.239 0.000 1.096 346 S HN 1.158 nan 8.310 nan 0.000 0.471 347 N N 4.118 122.619 118.700 -0.332 0.000 2.305 347 N HA 0.241 4.982 4.740 0.001 0.000 0.248 347 N C -0.841 174.520 175.510 -0.247 0.000 1.290 347 N CA -0.134 52.598 53.050 -0.529 0.000 0.873 347 N CB 0.029 37.697 38.487 -1.366 0.000 1.261 347 N HN 0.539 nan 8.380 nan 0.000 0.504 348 I N 0.375 120.905 120.570 -0.067 0.000 2.465 348 I HA 0.523 4.694 4.170 0.001 0.000 0.291 348 I C 1.101 177.313 176.117 0.159 0.000 1.014 348 I CA -0.354 60.953 61.300 0.011 0.000 1.093 348 I CB 1.799 39.786 38.000 -0.021 0.000 1.267 348 I HN 0.219 nan 8.210 nan 0.000 0.431 349 G N 5.401 114.262 108.800 0.100 0.000 2.582 349 G HA2 -0.301 3.660 3.960 0.001 0.000 0.288 349 G HA3 -0.301 3.660 3.960 0.001 0.000 0.288 349 G C -0.004 174.924 174.900 0.046 0.000 1.247 349 G CA 0.025 45.186 45.100 0.101 0.000 0.972 349 G HN 0.723 nan 8.290 nan 0.000 0.557 350 D N 1.290 121.655 120.400 -0.058 0.000 2.416 350 D HA 0.297 4.938 4.640 0.001 0.000 0.240 350 D C 1.929 178.098 176.300 -0.217 0.000 1.250 350 D CA -0.066 53.884 54.000 -0.084 0.000 0.967 350 D CB 0.172 40.921 40.800 -0.085 0.000 1.059 350 D HN 0.452 nan 8.370 nan 0.000 0.512 351 R N 2.029 122.544 120.500 0.024 0.000 2.081 351 R HA -0.142 4.199 4.340 0.001 0.000 0.235 351 R C 1.757 178.138 176.300 0.136 0.000 1.131 351 R CA 0.919 57.092 56.100 0.120 0.000 0.960 351 R CB -0.202 30.171 30.300 0.123 0.000 0.856 351 R HN 0.382 nan 8.270 nan 0.000 0.436 352 F N 2.094 122.038 119.950 -0.010 0.000 2.186 352 F HA -0.121 4.407 4.527 0.001 0.000 0.299 352 F C 2.156 177.912 175.800 -0.074 0.000 1.090 352 F CA 1.353 59.325 58.000 -0.048 0.000 1.307 352 F CB -0.115 38.891 39.000 0.010 0.000 1.019 352 F HN -0.194 nan 8.300 nan 0.000 0.489 353 K N -0.982 119.315 120.400 -0.173 0.000 2.097 353 K HA -0.190 4.130 4.320 0.001 0.000 0.205 353 K C 2.175 178.638 176.600 -0.227 0.000 1.050 353 K CA 1.504 57.623 56.287 -0.280 0.000 0.938 353 K CB -0.260 32.101 32.500 -0.232 0.000 0.718 353 K HN 0.289 nan 8.250 nan 0.000 0.442 354 H N 0.571 119.603 119.070 -0.064 0.000 2.353 354 H HA -0.114 4.443 4.556 0.001 0.000 0.300 354 H C 2.195 177.470 175.328 -0.089 0.000 1.090 354 H CA 1.605 57.623 56.048 -0.050 0.000 1.327 354 H CB -0.336 29.427 29.762 0.002 0.000 1.383 354 H HN 0.218 nan 8.280 nan 0.000 0.508 355 I N 0.936 121.499 120.570 -0.012 0.000 2.142 355 I HA -0.303 3.868 4.170 0.001 0.000 0.240 355 I C 2.630 178.584 176.117 -0.271 0.000 1.078 355 I CA 1.309 62.497 61.300 -0.186 0.000 1.343 355 I CB -0.285 37.590 38.000 -0.208 0.000 1.046 355 I HN 0.231 nan 8.210 nan 0.000 0.405 356 Q N -0.081 119.514 119.800 -0.342 0.000 2.096 356 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 356 Q C 2.319 178.238 176.000 -0.134 0.000 0.982 356 Q CA 1.848 57.492 55.803 -0.265 0.000 0.850 356 Q CB -0.209 28.283 28.738 -0.409 0.000 0.901 356 Q HN 0.534 nan 8.270 nan 0.000 0.422 357 M N 0.137 119.670 119.600 -0.111 0.000 2.086 357 M HA -0.193 4.288 4.480 0.001 0.000 0.261 357 M C 2.127 178.408 176.300 -0.032 0.000 1.067 357 M CA 1.731 57.000 55.300 -0.052 0.000 1.116 357 M CB -0.144 32.446 32.600 -0.017 0.000 1.348 357 M HN 0.246 nan 8.290 nan 0.000 0.407 358 A N 0.697 123.496 122.820 -0.035 0.000 1.908 358 A HA -0.175 4.145 4.320 0.001 0.000 0.218 358 A C 1.981 179.552 177.584 -0.021 0.000 1.181 358 A CA 1.714 53.741 52.037 -0.016 0.000 0.627 358 A CB -1.079 17.915 19.000 -0.010 0.000 0.818 358 A HN 0.610 nan 8.150 nan 0.000 0.445 359 L N -1.114 120.072 121.223 -0.061 0.000 2.046 359 L HA -0.235 4.105 4.340 0.001 0.000 0.208 359 L C 2.894 179.761 176.870 -0.006 0.000 1.077 359 L CA 1.520 56.342 54.840 -0.029 0.000 0.747 359 L CB -0.653 41.390 42.059 -0.027 0.000 0.896 359 L HN 0.484 nan 8.230 nan 0.000 0.432 360 Q N -0.230 119.561 119.800 -0.014 0.000 2.045 360 Q HA -0.248 4.092 4.340 0.001 0.000 0.206 360 Q C 2.317 178.319 176.000 0.003 0.000 0.991 360 Q CA 1.568 57.367 55.803 -0.008 0.000 0.851 360 Q CB -0.130 28.598 28.738 -0.017 0.000 0.911 360 Q HN 0.317 nan 8.270 nan 0.000 0.418 361 L N 0.394 121.621 121.223 0.007 0.000 2.046 361 L HA -0.196 4.145 4.340 0.001 0.000 0.208 361 L C 2.227 179.116 176.870 0.032 0.000 1.077 361 L CA 1.466 56.318 54.840 0.020 0.000 0.747 361 L CB -1.033 41.040 42.059 0.023 0.000 0.896 361 L HN 0.267 nan 8.230 nan 0.000 0.432 362 L N -1.569 119.675 121.223 0.036 0.000 1.989 362 L HA -0.283 4.058 4.340 0.001 0.000 0.211 362 L C 2.712 179.608 176.870 0.043 0.000 1.071 362 L CA 1.715 56.584 54.840 0.048 0.000 0.749 362 L CB -0.601 41.491 42.059 0.054 0.000 0.890 362 L HN 0.277 nan 8.230 nan 0.000 0.431 363 S N -0.548 115.169 115.700 0.028 0.000 2.383 363 S HA -0.189 4.282 4.470 0.001 0.000 0.229 363 S C 2.054 176.670 174.600 0.027 0.000 1.030 363 S CA 1.175 59.388 58.200 0.021 0.000 1.002 363 S CB -0.148 63.053 63.200 0.002 0.000 0.829 363 S HN 0.292 nan 8.310 nan 0.000 0.467 364 R N 0.791 121.306 120.500 0.025 0.000 2.152 364 R HA 0.023 4.363 4.340 0.001 0.000 0.232 364 R C 0.202 176.525 176.300 0.038 0.000 1.117 364 R CA 0.647 56.763 56.100 0.026 0.000 0.981 364 R CB -0.216 30.097 30.300 0.021 0.000 0.870 364 R HN 0.445 nan 8.270 nan 0.000 0.451 365 E N 1.375 121.605 120.200 0.048 0.000 2.415 365 E HA -0.060 4.290 4.350 0.001 0.000 0.263 365 E C 0.718 177.366 176.600 0.080 0.000 0.995 365 E CA 0.316 56.751 56.400 0.059 0.000 0.915 365 E CB 0.847 30.586 29.700 0.064 0.000 0.951 365 E HN 0.005 nan 8.360 nan 0.000 0.449 366 K N 0.596 121.041 120.400 0.076 0.000 2.211 366 K HA -0.101 4.219 4.320 0.001 0.000 0.203 366 K C 1.801 178.497 176.600 0.160 0.000 1.050 366 K CA 1.454 57.804 56.287 0.105 0.000 0.945 366 K CB -0.208 32.335 32.500 0.072 0.000 0.732 366 K HN 0.554 nan 8.250 nan 0.000 0.451 367 T N -2.420 112.194 114.554 0.100 0.000 3.113 367 T HA 0.142 4.493 4.350 0.001 0.000 0.256 367 T C 0.507 175.315 174.700 0.180 0.000 1.131 367 T CA -0.247 61.881 62.100 0.047 0.000 1.074 367 T CB -0.008 68.847 68.868 -0.022 0.000 0.944 367 T HN -0.173 nan 8.240 nan 0.000 0.516 368 V N 0.640 120.690 119.914 0.227 0.000 2.656 368 V HA 0.615 4.736 4.120 0.001 0.000 0.307 368 V C -0.628 175.572 176.094 0.176 0.000 1.051 368 V CA -1.158 61.271 62.300 0.216 0.000 0.893 368 V CB 2.155 34.050 31.823 0.119 0.000 0.999 368 V HN 0.172 nan 8.190 nan 0.000 0.426 369 K N 3.373 123.844 120.400 0.119 0.000 2.579 369 K HA 0.569 4.890 4.320 0.001 0.000 0.250 369 K C -1.411 175.161 176.600 -0.048 0.000 0.952 369 K CA -0.710 55.563 56.287 -0.023 0.000 0.857 369 K CB 1.371 33.752 32.500 -0.198 0.000 1.123 369 K HN 0.466 nan 8.250 nan 0.000 0.433 370 L N 4.089 125.286 121.223 -0.043 0.000 2.462 370 L HA 0.182 4.522 4.340 0.001 0.000 0.272 370 L C 1.449 178.270 176.870 -0.082 0.000 1.166 370 L CA 0.844 55.655 54.840 -0.047 0.000 0.880 370 L CB 0.623 42.661 42.059 -0.035 0.000 1.142 370 L HN 0.682 nan 8.230 nan 0.000 0.473 371 R N 1.876 122.326 120.500 -0.084 0.000 2.119 371 R HA 0.273 4.614 4.340 0.001 0.000 0.202 371 R C -0.105 176.153 176.300 -0.071 0.000 1.114 371 R CA 0.161 56.203 56.100 -0.096 0.000 1.089 371 R CB 0.550 30.782 30.300 -0.112 0.000 1.000 371 R HN 0.673 nan 8.270 nan 0.000 0.487 372 N N -0.103 118.580 118.700 -0.028 0.000 2.277 372 N HA 0.351 5.092 4.740 0.001 0.000 0.286 372 N C -1.469 174.093 175.510 0.086 0.000 1.140 372 N CA -0.449 52.612 53.050 0.018 0.000 0.799 372 N CB 2.746 41.280 38.487 0.079 0.000 1.596 372 N HN -0.022 nan 8.380 nan 0.000 0.473 373 I N 0.613 121.243 120.570 0.100 0.000 2.608 373 I HA 0.274 4.445 4.170 0.001 0.000 0.295 373 I C 0.964 177.238 176.117 0.262 0.000 1.049 373 I CA -0.652 60.785 61.300 0.229 0.000 1.063 373 I CB 1.987 40.119 38.000 0.220 0.000 1.248 373 I HN 0.521 nan 8.210 nan 0.000 0.424 374 S N 3.240 119.148 115.700 0.347 0.000 2.633 374 S HA 0.370 4.841 4.470 0.001 0.000 0.257 374 S C 0.348 175.157 174.600 0.348 0.000 1.265 374 S CA -0.700 57.695 58.200 0.324 0.000 0.980 374 S CB 0.766 64.162 63.200 0.327 0.000 1.017 374 S HN 0.561 nan 8.310 nan 0.000 0.577 375 S N -0.086 115.749 115.700 0.226 0.000 2.587 375 S HA 0.286 4.757 4.470 0.001 0.000 0.260 375 S C 0.149 174.724 174.600 -0.042 0.000 1.353 375 S CA -0.387 57.823 58.200 0.016 0.000 0.995 375 S CB -0.266 62.703 63.200 -0.385 0.000 0.912 375 S HN 0.558 nan 8.310 nan 0.000 0.568 376 I N 1.737 122.227 120.570 -0.133 0.000 2.331 376 I HA 0.362 4.533 4.170 0.001 0.000 0.292 376 I C -1.002 174.903 176.117 -0.354 0.000 0.998 376 I CA -0.106 61.139 61.300 -0.092 0.000 1.267 376 I CB 0.581 38.514 38.000 -0.111 0.000 1.386 376 I HN 0.377 nan 8.210 nan 0.000 0.476 377 F N 4.126 124.153 119.950 0.128 0.000 2.522 377 F HA 0.457 4.985 4.527 0.001 0.000 0.324 377 F C 0.249 176.106 175.800 0.095 0.000 1.077 377 F CA -0.754 57.325 58.000 0.131 0.000 0.944 377 F CB 1.569 40.664 39.000 0.158 0.000 1.175 377 F HN 0.359 nan 8.300 nan 0.000 0.468 378 E N 1.344 121.731 120.200 0.311 0.000 2.171 378 E HA 0.606 4.956 4.350 0.001 0.000 0.271 378 E C -1.356 175.412 176.600 0.279 0.000 0.916 378 E CA -0.513 56.003 56.400 0.193 0.000 0.774 378 E CB 1.287 31.004 29.700 0.028 0.000 1.128 378 E HN 0.656 nan 8.360 nan 0.000 0.403 379 S N 2.554 118.377 115.700 0.205 0.000 2.570 379 S HA 0.338 4.808 4.470 0.001 0.000 0.286 379 S C -0.367 174.324 174.600 0.151 0.000 1.099 379 S CA -1.059 57.254 58.200 0.187 0.000 0.913 379 S CB 1.574 64.844 63.200 0.116 0.000 1.085 379 S HN 0.631 nan 8.310 nan 0.000 0.480 380 E N 1.631 121.922 120.200 0.151 0.000 2.415 380 E HA 0.185 4.536 4.350 0.001 0.000 0.263 380 E C -2.304 174.361 176.600 0.108 0.000 0.995 380 E CA -1.752 54.726 56.400 0.130 0.000 0.915 380 E CB 0.140 29.911 29.700 0.119 0.000 0.951 380 E HN 0.315 nan 8.360 nan 0.000 0.449 381 P HA -0.120 nan 4.420 nan 0.000 0.261 381 P C 0.174 177.501 177.300 0.045 0.000 1.183 381 P CA 0.511 63.747 63.100 0.226 0.000 0.761 381 P CB 0.472 32.373 31.700 0.335 0.000 0.785 382 M N 3.842 123.398 119.600 -0.072 0.000 2.132 382 M HA -0.189 4.291 4.480 0.001 0.000 0.263 382 M C 0.589 176.672 176.300 -0.361 0.000 1.065 382 M CA 2.041 57.237 55.300 -0.174 0.000 1.122 382 M CB -0.146 32.367 32.600 -0.146 0.000 1.365 382 M HN 0.262 nan 8.290 nan 0.000 0.411 383 Y N -1.178 118.946 120.300 -0.292 0.000 2.396 383 Y HA 0.184 4.734 4.550 0.001 0.000 0.292 383 Y C -0.022 175.427 175.900 -0.752 0.000 1.128 383 Y CA 0.410 58.101 58.100 -0.681 0.000 1.194 383 Y CB 0.453 38.224 38.460 -1.148 0.000 1.124 383 Y HN 0.029 nan 8.280 nan 0.000 0.543 384 F N 0.529 120.614 119.950 0.225 0.000 2.513 384 F HA 0.407 4.934 4.527 0.001 0.000 0.358 384 F C 0.664 176.537 175.800 0.122 0.000 1.118 384 F CA -1.620 56.472 58.000 0.154 0.000 1.037 384 F CB 1.209 40.300 39.000 0.152 0.000 1.276 384 F HN -0.278 nan 8.300 nan 0.000 0.446 385 K N 0.881 121.410 120.400 0.215 0.000 2.365 385 K HA -0.085 4.235 4.320 0.001 0.000 0.199 385 K C 1.154 177.830 176.600 0.125 0.000 1.045 385 K CA 0.789 57.159 56.287 0.138 0.000 0.962 385 K CB -0.028 32.524 32.500 0.087 0.000 0.759 385 K HN 0.636 nan 8.250 nan 0.000 0.469 386 D N 0.375 120.858 120.400 0.139 0.000 2.363 386 D HA -0.096 4.545 4.640 0.001 0.000 0.226 386 D C 0.364 176.711 176.300 0.077 0.000 1.020 386 D CA 0.290 54.345 54.000 0.092 0.000 0.892 386 D CB 0.028 40.874 40.800 0.077 0.000 0.900 386 D HN 0.147 nan 8.370 nan 0.000 0.531 387 Q N 0.158 120.024 119.800 0.110 0.000 2.212 387 Q HA 0.290 4.631 4.340 0.001 0.000 0.238 387 Q C -0.146 175.864 176.000 0.017 0.000 0.955 387 Q CA -0.535 55.308 55.803 0.067 0.000 0.906 387 Q CB 1.109 29.918 28.738 0.120 0.000 1.215 387 Q HN -0.026 nan 8.270 nan 0.000 0.478 388 T N 3.572 118.094 114.554 -0.054 0.000 2.934 388 T HA 0.070 4.421 4.350 0.001 0.000 0.306 388 T C -2.274 172.348 174.700 -0.131 0.000 1.042 388 T CA -0.797 61.247 62.100 -0.094 0.000 1.145 388 T CB -0.035 68.757 68.868 -0.128 0.000 0.982 388 T HN 0.313 nan 8.240 nan 0.000 0.544 389 P HA 0.087 nan 4.420 nan 0.000 0.266 389 P C -0.379 176.876 177.300 -0.075 0.000 1.193 389 P CA -0.042 63.054 63.100 -0.006 0.000 0.770 389 P CB 0.252 31.944 31.700 -0.014 0.000 0.836 390 F N 1.564 121.482 119.950 -0.053 0.000 2.389 390 F HA 0.351 4.878 4.527 0.001 0.000 0.337 390 F C 1.169 176.954 175.800 -0.025 0.000 1.112 390 F CA -0.067 57.897 58.000 -0.059 0.000 1.192 390 F CB 0.610 39.505 39.000 -0.175 0.000 1.185 390 F HN 0.153 nan 8.300 nan 0.000 0.552 391 M N 3.591 123.303 119.600 0.187 0.000 2.180 391 M HA 0.359 4.839 4.480 0.001 0.000 0.350 391 M C -1.416 175.059 176.300 0.290 0.000 1.125 391 M CA -0.031 55.375 55.300 0.178 0.000 1.031 391 M CB 0.386 33.060 32.600 0.123 0.000 1.623 391 M HN 0.675 nan 8.290 nan 0.000 0.451 392 N N 2.264 121.133 118.700 0.281 0.000 2.262 392 N HA 0.913 5.654 4.740 0.001 0.000 0.295 392 N C -1.032 174.569 175.510 0.153 0.000 1.161 392 N CA -0.681 52.505 53.050 0.227 0.000 0.767 392 N CB 2.428 41.047 38.487 0.220 0.000 1.499 392 N HN 0.779 nan 8.380 nan 0.000 0.476 393 G N -0.388 108.161 108.800 -0.418 0.000 2.489 393 G HA2 0.514 4.475 3.960 0.001 0.000 0.305 393 G HA3 0.514 4.475 3.960 0.001 0.000 0.305 393 G C -1.806 172.437 174.900 -1.095 0.000 1.311 393 G CA -0.304 44.436 45.100 -0.599 0.000 0.813 393 G HN 0.657 nan 8.290 nan 0.000 0.480 394 C N -0.810 118.203 119.300 -0.477 0.000 2.797 394 C HA 0.835 5.296 4.460 0.001 0.000 0.306 394 C C -0.398 174.765 174.990 0.288 0.000 1.207 394 C CA -0.545 58.409 59.018 -0.108 0.000 1.507 394 C CB 1.073 28.840 27.740 0.045 0.000 2.028 394 C HN 0.817 nan 8.230 nan 0.000 0.475 395 V N 2.793 122.928 119.914 0.369 0.000 2.588 395 V HA 0.557 4.678 4.120 0.001 0.000 0.304 395 V C -0.520 175.678 176.094 0.173 0.000 1.042 395 V CA -0.136 62.370 62.300 0.343 0.000 0.877 395 V CB 1.712 33.767 31.823 0.388 0.000 0.996 395 V HN 0.951 nan 8.190 nan 0.000 0.425 396 E N 5.218 125.457 120.200 0.065 0.000 2.146 396 E HA 0.595 4.946 4.350 0.001 0.000 0.282 396 E C -0.921 175.552 176.600 -0.210 0.000 0.989 396 E CA -0.525 55.723 56.400 -0.253 0.000 0.799 396 E CB 1.769 31.324 29.700 -0.243 0.000 1.088 396 E HN 0.774 nan 8.360 nan 0.000 0.397 397 V N 1.020 120.772 119.914 -0.270 0.000 2.864 397 V HA 0.580 4.700 4.120 0.001 0.000 0.314 397 V C -0.521 175.471 176.094 -0.171 0.000 1.073 397 V CA -0.899 61.311 62.300 -0.150 0.000 0.956 397 V CB 1.816 33.607 31.823 -0.053 0.000 1.023 397 V HN 0.694 nan 8.190 nan 0.000 0.435 398 E N 1.143 121.299 120.200 -0.073 0.000 2.191 398 E HA 0.648 4.998 4.350 0.001 0.000 0.278 398 E C -0.780 175.992 176.600 0.286 0.000 0.972 398 E CA -0.374 56.051 56.400 0.041 0.000 0.804 398 E CB 1.998 31.670 29.700 -0.047 0.000 1.110 398 E HN 0.929 nan 8.360 nan 0.000 0.394 399 T N 2.132 116.893 114.554 0.345 0.000 2.894 399 T HA 0.313 4.664 4.350 0.001 0.000 0.309 399 T C 0.215 174.908 174.700 -0.011 0.000 1.208 399 T CA -0.532 61.719 62.100 0.251 0.000 1.016 399 T CB 0.860 69.793 68.868 0.107 0.000 1.192 399 T HN 0.404 nan 8.240 nan 0.000 0.491 400 L N 2.784 123.801 121.223 -0.344 0.000 2.529 400 L HA 0.397 4.738 4.340 0.001 0.000 0.223 400 L C 0.755 177.528 176.870 -0.160 0.000 1.113 400 L CA 0.097 54.656 54.840 -0.467 0.000 0.861 400 L CB -0.050 41.585 42.059 -0.706 0.000 1.012 400 L HN 0.404 nan 8.230 nan 0.000 0.461 401 L N 0.503 121.702 121.223 -0.040 0.000 2.461 401 L HA 0.082 4.423 4.340 0.001 0.000 0.272 401 L C 1.027 177.986 176.870 0.148 0.000 1.197 401 L CA -0.184 54.683 54.840 0.044 0.000 0.836 401 L CB 0.434 42.542 42.059 0.080 0.000 1.105 401 L HN 0.198 nan 8.230 nan 0.000 0.477 402 T N -0.704 113.888 114.554 0.063 0.000 2.813 402 T HA 0.155 4.505 4.350 0.001 0.000 0.297 402 T C -1.797 172.836 174.700 -0.112 0.000 1.036 402 T CA -1.533 60.562 62.100 -0.009 0.000 1.044 402 T CB 1.026 69.854 68.868 -0.066 0.000 0.993 402 T HN 0.364 nan 8.240 nan 0.000 0.535 403 P HA -0.155 nan 4.420 nan 0.000 0.216 403 P C 1.963 179.149 177.300 -0.189 0.000 1.157 403 P CA 1.345 64.083 63.100 -0.603 0.000 0.880 403 P CB -0.164 31.086 31.700 -0.750 0.000 0.791 404 S N -1.007 114.601 115.700 -0.152 0.000 2.356 404 S HA -0.199 4.272 4.470 0.001 0.000 0.223 404 S C 1.855 176.437 174.600 -0.030 0.000 1.032 404 S CA 1.362 59.517 58.200 -0.075 0.000 1.005 404 S CB -0.766 62.391 63.200 -0.072 0.000 0.867 404 S HN 0.180 nan 8.310 nan 0.000 0.449 405 E N 0.190 120.377 120.200 -0.021 0.000 2.110 405 E HA -0.147 4.204 4.350 0.001 0.000 0.193 405 E C 2.044 178.667 176.600 0.039 0.000 0.988 405 E CA 1.194 57.598 56.400 0.007 0.000 0.804 405 E CB -0.237 29.467 29.700 0.006 0.000 0.745 405 E HN 0.383 nan 8.360 nan 0.000 0.458 406 L N 0.971 122.236 121.223 0.070 0.000 2.056 406 L HA -0.133 4.207 4.340 0.001 0.000 0.207 406 L C 2.186 179.114 176.870 0.098 0.000 1.078 406 L CA 1.231 56.142 54.840 0.119 0.000 0.749 406 L CB -0.399 41.797 42.059 0.229 0.000 0.901 406 L HN 0.124 nan 8.230 nan 0.000 0.433 407 L N -0.406 120.859 121.223 0.070 0.000 2.046 407 L HA -0.218 4.123 4.340 0.001 0.000 0.208 407 L C 2.440 179.342 176.870 0.054 0.000 1.077 407 L CA 1.832 56.710 54.840 0.063 0.000 0.747 407 L CB -0.640 41.440 42.059 0.035 0.000 0.896 407 L HN 0.236 nan 8.230 nan 0.000 0.432 408 K N -0.768 119.654 120.400 0.037 0.000 2.032 408 K HA -0.213 4.108 4.320 0.001 0.000 0.209 408 K C 2.053 178.680 176.600 0.046 0.000 1.048 408 K CA 1.745 58.050 56.287 0.030 0.000 0.927 408 K CB -0.590 31.919 32.500 0.015 0.000 0.712 408 K HN 0.275 nan 8.250 nan 0.000 0.441 409 L N 1.325 122.581 121.223 0.055 0.000 2.042 409 L HA -0.220 4.121 4.340 0.001 0.000 0.210 409 L C 2.111 179.029 176.870 0.080 0.000 1.076 409 L CA 1.744 56.623 54.840 0.066 0.000 0.749 409 L CB -0.575 41.526 42.059 0.070 0.000 0.893 409 L HN 0.220 nan 8.230 nan 0.000 0.432 410 C N -0.291 119.063 119.300 0.090 0.000 2.413 410 C HA -0.172 4.289 4.460 0.001 0.000 0.276 410 C C 2.714 177.764 174.990 0.099 0.000 1.248 410 C CA 1.182 60.262 59.018 0.103 0.000 1.742 410 C CB -0.978 26.832 27.740 0.117 0.000 2.017 410 C HN 0.526 nan 8.230 nan 0.000 0.481 411 K N 0.598 121.050 120.400 0.085 0.000 2.062 411 K HA -0.102 4.218 4.320 0.001 0.000 0.205 411 K C 2.122 178.784 176.600 0.104 0.000 1.051 411 K CA 1.136 57.473 56.287 0.083 0.000 0.941 411 K CB -0.128 32.403 32.500 0.051 0.000 0.719 411 K HN 0.484 nan 8.250 nan 0.000 0.440 412 K N 0.908 121.364 120.400 0.093 0.000 2.009 412 K HA -0.143 4.178 4.320 0.001 0.000 0.210 412 K C 2.088 178.782 176.600 0.156 0.000 1.049 412 K CA 1.523 57.886 56.287 0.127 0.000 0.929 412 K CB -0.226 32.329 32.500 0.091 0.000 0.714 412 K HN 0.071 nan 8.250 nan 0.000 0.440 413 I N 1.288 121.924 120.570 0.111 0.000 2.127 413 I HA -0.322 3.849 4.170 0.001 0.000 0.241 413 I C 2.258 178.427 176.117 0.087 0.000 1.075 413 I CA 1.504 62.857 61.300 0.089 0.000 1.334 413 I CB -0.307 37.740 38.000 0.078 0.000 1.040 413 I HN 0.247 nan 8.210 nan 0.000 0.405 414 E N -0.187 120.076 120.200 0.104 0.000 2.097 414 E HA -0.314 4.036 4.350 0.001 0.000 0.196 414 E C 2.096 178.758 176.600 0.102 0.000 1.000 414 E CA 1.992 58.449 56.400 0.096 0.000 0.804 414 E CB -0.303 29.462 29.700 0.109 0.000 0.740 414 E HN 0.523 nan 8.360 nan 0.000 0.454 415 Y N 1.657 121.967 120.300 0.016 0.000 2.163 415 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 415 Y C 1.920 177.823 175.900 0.005 0.000 1.136 415 Y CA 1.624 59.729 58.100 0.008 0.000 1.147 415 Y CB -0.004 38.463 38.460 0.011 0.000 0.987 415 Y HN -0.036 nan 8.280 nan 0.000 0.509 416 E N -0.260 119.903 120.200 -0.063 0.000 2.160 416 E HA -0.226 4.125 4.350 0.001 0.000 0.195 416 E C 2.086 178.603 176.600 -0.138 0.000 0.991 416 E CA 1.080 57.396 56.400 -0.140 0.000 0.810 416 E CB -0.082 29.615 29.700 -0.005 0.000 0.742 416 E HN 0.498 nan 8.360 nan 0.000 0.466 417 E N 0.687 120.839 120.200 -0.081 0.000 2.107 417 E HA -0.119 4.231 4.350 0.001 0.000 0.191 417 E C 1.932 178.469 176.600 -0.104 0.000 0.982 417 E CA 0.275 56.639 56.400 -0.060 0.000 0.809 417 E CB 0.028 29.713 29.700 -0.024 0.000 0.756 417 E HN 0.191 nan 8.360 nan 0.000 0.459 418 L N 1.483 122.620 121.223 -0.144 0.000 2.450 418 L HA -0.148 4.193 4.340 0.001 0.000 0.224 418 L C 1.894 178.660 176.870 -0.173 0.000 1.149 418 L CA 1.250 55.998 54.840 -0.153 0.000 0.816 418 L CB -0.529 41.456 42.059 -0.124 0.000 0.932 418 L HN 0.160 nan 8.230 nan 0.000 0.449 419 Q N 0.244 119.915 119.800 -0.214 0.000 2.230 419 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 419 Q C 0.999 176.937 176.000 -0.104 0.000 0.963 419 Q CA 0.754 56.440 55.803 -0.195 0.000 0.866 419 Q CB 0.062 28.667 28.738 -0.221 0.000 0.931 419 Q HN 0.634 nan 8.270 nan 0.000 0.452 431 I N 1.778 122.322 120.570 -0.043 0.000 2.644 431 I HA 0.612 4.782 4.170 0.001 0.000 0.291 431 I C -2.075 174.115 176.117 0.121 0.000 1.180 431 I CA -0.595 60.748 61.300 0.072 0.000 1.040 431 I CB 2.125 40.164 38.000 0.064 0.000 1.255 431 I HN 0.095 nan 8.210 nan 0.000 0.422 432 D N 7.974 128.485 120.400 0.186 0.000 2.217 432 D HA 0.442 5.083 4.640 0.001 0.000 0.243 432 D C -0.908 175.520 176.300 0.213 0.000 1.054 432 D CA -0.134 53.975 54.000 0.182 0.000 0.838 432 D CB 2.662 43.572 40.800 0.183 0.000 1.162 432 D HN 0.414 nan 8.370 nan 0.000 0.472 433 L N 2.978 124.312 121.223 0.184 0.000 2.427 433 L HA 0.238 4.578 4.340 0.001 0.000 0.264 433 L C -1.185 175.787 176.870 0.171 0.000 0.989 433 L CA -0.593 54.368 54.840 0.202 0.000 0.865 433 L CB 1.296 43.463 42.059 0.180 0.000 1.209 433 L HN 0.191 nan 8.230 nan 0.000 0.430 434 D N 4.549 125.044 120.400 0.160 0.000 2.185 434 D HA 0.426 5.067 4.640 0.001 0.000 0.247 434 D C 0.092 176.495 176.300 0.172 0.000 1.027 434 D CA -0.294 53.801 54.000 0.158 0.000 0.861 434 D CB 2.884 43.727 40.800 0.072 0.000 1.202 434 D HN 0.315 nan 8.370 nan 0.000 0.453 435 I N 1.966 122.660 120.570 0.207 0.000 2.436 435 I HA -0.029 4.141 4.170 0.001 0.000 0.289 435 I C 1.469 177.722 176.117 0.227 0.000 1.083 435 I CA -0.268 61.163 61.300 0.218 0.000 1.372 435 I CB 0.975 39.110 38.000 0.225 0.000 1.408 435 I HN 0.159 nan 8.210 nan 0.000 0.516 436 V N 6.529 126.558 119.914 0.191 0.000 2.492 436 V HA 0.136 4.256 4.120 0.001 0.000 0.241 436 V C 0.657 176.836 176.094 0.141 0.000 1.041 436 V CA 1.122 63.509 62.300 0.145 0.000 1.057 436 V CB -0.084 31.776 31.823 0.062 0.000 0.711 436 V HN 0.671 nan 8.190 nan 0.000 0.468 437 M N -1.519 118.200 119.600 0.198 0.000 2.569 437 M HA 0.507 4.988 4.480 0.001 0.000 0.279 437 M C -1.923 174.579 176.300 0.337 0.000 1.253 437 M CA -0.327 55.097 55.300 0.207 0.000 0.867 437 M CB 3.461 36.120 32.600 0.098 0.000 1.727 437 M HN 0.070 nan 8.290 nan 0.000 0.467 438 F N 2.529 122.564 119.950 0.141 0.000 2.607 438 F HA 0.686 5.213 4.527 0.001 0.000 0.322 438 F C -2.043 173.827 175.800 0.117 0.000 1.176 438 F CA -0.625 57.447 58.000 0.120 0.000 0.977 438 F CB 1.242 40.285 39.000 0.073 0.000 1.242 438 F HN 0.370 nan 8.300 nan 0.000 0.465 439 L N 5.234 126.486 121.223 0.048 0.000 2.334 439 L HA 0.539 4.879 4.340 0.001 0.000 0.276 439 L C -0.336 176.586 176.870 0.086 0.000 1.014 439 L CA -1.220 53.695 54.840 0.125 0.000 0.815 439 L CB 1.542 43.675 42.059 0.123 0.000 1.268 439 L HN 0.666 nan 8.230 nan 0.000 0.428 440 N N 0.049 118.848 118.700 0.165 0.000 2.327 440 N HA 0.031 4.772 4.740 0.001 0.000 0.257 440 N C 0.899 176.460 175.510 0.085 0.000 1.281 440 N CA -0.110 53.032 53.050 0.152 0.000 0.942 440 N CB 0.267 38.838 38.487 0.141 0.000 1.199 440 N HN 0.642 nan 8.380 nan 0.000 0.532 441 S N -2.233 113.518 115.700 0.085 0.000 2.440 441 S HA -0.119 4.352 4.470 0.001 0.000 0.238 441 S C 1.545 176.183 174.600 0.063 0.000 1.010 441 S CA 0.651 58.896 58.200 0.075 0.000 0.972 441 S CB -0.839 62.408 63.200 0.079 0.000 0.774 441 S HN 0.800 nan 8.310 nan 0.000 0.501 442 A N 0.731 123.585 122.820 0.057 0.000 2.251 442 A HA 0.574 4.895 4.320 0.001 0.000 0.209 442 A C 1.737 179.345 177.584 0.040 0.000 1.187 442 A CA 0.447 52.511 52.037 0.045 0.000 0.823 442 A CB -1.070 17.953 19.000 0.039 0.000 0.846 442 A HN 1.425 nan 8.150 nan 0.000 0.486 443 G N -0.615 108.214 108.800 0.048 0.000 2.143 443 G HA2 -0.238 3.722 3.960 0.001 0.000 0.249 443 G HA3 -0.238 3.722 3.960 0.001 0.000 0.249 443 G C -0.149 174.776 174.900 0.041 0.000 0.981 443 G CA 0.369 45.498 45.100 0.048 0.000 0.665 443 G HN 0.621 nan 8.290 nan 0.000 0.528 444 E N 1.016 121.245 120.200 0.049 0.000 2.249 444 E HA 0.325 4.676 4.350 0.001 0.000 0.280 444 E C -0.309 176.344 176.600 0.087 0.000 1.016 444 E CA -0.730 55.696 56.400 0.044 0.000 0.830 444 E CB 0.884 30.606 29.700 0.036 0.000 1.081 444 E HN 0.240 nan 8.360 nan 0.000 0.395 445 D N 2.853 123.305 120.400 0.086 0.000 2.450 445 D HA 0.038 4.679 4.640 0.001 0.000 0.247 445 D C 0.066 176.427 176.300 0.101 0.000 1.162 445 D CA 0.397 54.468 54.000 0.119 0.000 0.879 445 D CB 0.489 41.344 40.800 0.093 0.000 1.163 445 D HN 0.356 nan 8.370 nan 0.000 0.472 446 I N -0.305 120.350 120.570 0.142 0.000 2.566 446 I HA 0.502 4.672 4.170 0.001 0.000 0.303 446 I C -0.411 175.737 176.117 0.053 0.000 0.983 446 I CA -0.779 60.579 61.300 0.096 0.000 1.235 446 I CB 1.279 39.344 38.000 0.110 0.000 1.386 446 I HN 0.132 nan 8.210 nan 0.000 0.494 447 I N 5.272 125.853 120.570 0.017 0.000 2.406 447 I HA 0.461 4.632 4.170 0.001 0.000 0.290 447 I C -0.830 175.274 176.117 -0.022 0.000 0.999 447 I CA -0.903 60.396 61.300 -0.002 0.000 1.124 447 I CB 1.955 39.954 38.000 -0.001 0.000 1.289 447 I HN 0.367 nan 8.210 nan 0.000 0.441 448 V N 5.006 124.899 119.914 -0.034 0.000 2.540 448 V HA 0.419 4.540 4.120 0.001 0.000 0.302 448 V C -0.392 175.678 176.094 -0.040 0.000 1.035 448 V CA -0.617 61.653 62.300 -0.050 0.000 0.873 448 V CB 1.895 33.669 31.823 -0.082 0.000 0.992 448 V HN 0.735 nan 8.190 nan 0.000 0.428 449 N N 3.291 121.969 118.700 -0.037 0.000 2.752 449 N HA 0.260 5.001 4.740 0.001 0.000 0.260 449 N C -0.594 174.896 175.510 -0.034 0.000 1.562 449 N CA -0.221 52.809 53.050 -0.033 0.000 0.788 449 N CB 0.663 39.136 38.487 -0.024 0.000 1.192 449 N HN 0.638 nan 8.380 nan 0.000 0.503 450 E N 0.256 120.433 120.200 -0.039 0.000 2.232 450 E HA 0.429 4.780 4.350 0.001 0.000 0.264 450 E C -1.617 174.963 176.600 -0.035 0.000 0.973 450 E CA -1.885 54.494 56.400 -0.036 0.000 0.849 450 E CB 0.869 30.544 29.700 -0.041 0.000 1.198 450 E HN 0.155 nan 8.360 nan 0.000 0.407 451 P HA -0.140 nan 4.420 nan 0.000 0.215 451 P C 0.821 178.104 177.300 -0.028 0.000 1.153 451 P CA 1.255 64.339 63.100 -0.027 0.000 0.853 451 P CB 0.399 32.085 31.700 -0.022 0.000 0.788 452 D N -1.475 118.908 120.400 -0.029 0.000 2.249 452 D HA 0.016 4.657 4.640 0.001 0.000 0.205 452 D C 0.163 176.445 176.300 -0.030 0.000 0.962 452 D CA 0.483 54.467 54.000 -0.026 0.000 0.860 452 D CB 0.271 41.056 40.800 -0.024 0.000 0.955 452 D HN 0.024 nan 8.370 nan 0.000 0.505 453 L N 0.967 122.166 121.223 -0.039 0.000 2.464 453 L HA 0.390 4.731 4.340 0.001 0.000 0.266 453 L C -1.743 175.094 176.870 -0.055 0.000 0.965 453 L CA -0.591 54.222 54.840 -0.044 0.000 0.833 453 L CB 2.030 44.060 42.059 -0.048 0.000 1.296 453 L HN -0.253 nan 8.230 nan 0.000 0.405 454 N N 6.673 125.333 118.700 -0.067 0.000 2.491 454 N HA 0.565 5.305 4.740 0.001 0.000 0.274 454 N C -1.410 174.067 175.510 -0.054 0.000 1.023 454 N CA -0.198 52.809 53.050 -0.072 0.000 0.902 454 N CB 2.202 40.627 38.487 -0.105 0.000 1.267 454 N HN 0.511 nan 8.380 nan 0.000 0.503 455 I N 2.926 123.479 120.570 -0.028 0.000 2.466 455 I HA 0.373 4.544 4.170 0.001 0.000 0.289 455 I C -2.200 173.914 176.117 -0.005 0.000 1.026 455 I CA -2.139 59.166 61.300 0.008 0.000 1.078 455 I CB 2.746 40.763 38.000 0.028 0.000 1.249 455 I HN 0.154 nan 8.210 nan 0.000 0.429 456 P HA -0.044 nan 4.420 nan 0.000 0.272 456 P C -0.507 176.826 177.300 0.054 0.000 1.240 456 P CA -0.037 63.064 63.100 0.001 0.000 0.791 456 P CB 0.464 32.078 31.700 -0.143 0.000 0.978 457 H N 3.000 122.080 119.070 0.017 0.000 3.070 457 H HA 0.007 4.564 4.556 0.001 0.000 0.313 457 H C -1.160 174.178 175.328 0.017 0.000 0.997 457 H CA -0.861 55.199 56.048 0.020 0.000 1.438 457 H CB 0.387 30.160 29.762 0.017 0.000 1.455 457 H HN 0.214 nan 8.280 nan 0.000 0.575 458 P HA -0.110 nan 4.420 nan 0.000 0.222 458 P C 0.917 178.246 177.300 0.049 0.000 1.147 458 P CA 1.012 64.081 63.100 -0.051 0.000 0.790 458 P CB 0.357 31.983 31.700 -0.123 0.000 0.780 459 R N -0.541 120.102 120.500 0.239 0.000 2.334 459 R HA 0.233 4.574 4.340 0.001 0.000 0.212 459 R C 2.236 178.551 176.300 0.025 0.000 0.897 459 R CA 0.257 56.453 56.100 0.160 0.000 1.056 459 R CB -0.780 29.669 30.300 0.249 0.000 1.046 459 R HN 0.393 nan 8.270 nan 0.000 0.513 460 M N -0.663 118.966 119.600 0.048 0.000 2.159 460 M HA -0.059 4.421 4.480 0.001 0.000 0.263 460 M C 1.416 177.600 176.300 -0.193 0.000 1.063 460 M CA 1.842 57.078 55.300 -0.107 0.000 1.110 460 M CB -0.552 32.024 32.600 -0.039 0.000 1.374 460 M HN -0.053 nan 8.290 nan 0.000 0.411 461 L N 0.412 121.521 121.223 -0.189 0.000 2.552 461 L HA 0.006 4.347 4.340 0.001 0.000 0.227 461 L C 1.556 178.291 176.870 -0.226 0.000 1.146 461 L CA 0.601 55.283 54.840 -0.264 0.000 0.858 461 L CB -0.571 41.233 42.059 -0.424 0.000 0.969 461 L HN 0.448 nan 8.230 nan 0.000 0.451 462 E N 0.167 120.239 120.200 -0.212 0.000 2.447 462 E HA 0.079 4.429 4.350 0.001 0.000 0.195 462 E C 0.168 176.595 176.600 -0.288 0.000 1.028 462 E CA 0.075 56.353 56.400 -0.203 0.000 0.876 462 E CB 0.434 30.045 29.700 -0.148 0.000 0.885 462 E HN 0.373 nan 8.360 nan 0.000 0.500 463 R N 0.859 121.108 120.500 -0.419 0.000 2.371 463 R HA 0.132 4.473 4.340 0.001 0.000 0.312 463 R C 0.810 176.709 176.300 -0.668 0.000 0.980 463 R CA -0.050 55.617 56.100 -0.722 0.000 0.867 463 R CB 1.051 30.613 30.300 -1.229 0.000 1.163 463 R HN 0.058 nan 8.270 nan 0.000 0.492 464 T N -0.368 113.898 114.554 -0.480 0.000 2.881 464 T HA -0.182 4.169 4.350 0.001 0.000 0.270 464 T C 1.529 176.040 174.700 -0.315 0.000 1.068 464 T CA 1.150 63.010 62.100 -0.401 0.000 1.131 464 T CB -0.327 68.335 68.868 -0.344 0.000 0.871 464 T HN 0.596 nan 8.240 nan 0.000 0.479 465 F N 0.849 120.689 119.950 -0.184 0.000 2.699 465 F HA 0.412 4.939 4.527 0.001 0.000 0.298 465 F C 1.691 177.392 175.800 -0.165 0.000 1.154 465 F CA -0.539 57.364 58.000 -0.161 0.000 1.457 465 F CB -0.792 38.157 39.000 -0.084 0.000 1.106 465 F HN 0.028 nan 8.300 nan 0.000 0.585 466 V N 0.729 120.349 119.914 -0.490 0.000 2.436 466 V HA -0.070 4.051 4.120 0.001 0.000 0.240 466 V C 2.403 178.348 176.094 -0.249 0.000 1.040 466 V CA 0.967 63.077 62.300 -0.318 0.000 1.052 466 V CB -0.297 31.293 31.823 -0.388 0.000 0.707 466 V HN 0.371 nan 8.190 nan 0.000 0.469 467 L N 0.028 121.074 121.223 -0.296 0.000 2.109 467 L HA -0.128 4.213 4.340 0.001 0.000 0.207 467 L C 2.586 179.339 176.870 -0.195 0.000 1.086 467 L CA 1.560 56.258 54.840 -0.236 0.000 0.760 467 L CB -0.467 41.442 42.059 -0.251 0.000 0.910 467 L HN 0.389 nan 8.230 nan 0.000 0.437 468 E N 0.825 120.883 120.200 -0.236 0.000 2.023 468 E HA -0.174 4.177 4.350 0.001 0.000 0.196 468 E C -0.622 175.895 176.600 -0.138 0.000 1.003 468 E CA 1.661 57.922 56.400 -0.231 0.000 0.809 468 E CB -1.090 28.348 29.700 -0.436 0.000 0.755 468 E HN 0.239 nan 8.360 nan 0.000 0.449 469 P HA -0.145 nan 4.420 nan 0.000 0.218 469 P C 1.662 179.019 177.300 0.094 0.000 1.149 469 P CA 0.926 64.144 63.100 0.196 0.000 0.817 469 P CB -0.044 31.808 31.700 0.253 0.000 0.785 470 L N 0.356 121.565 121.223 -0.024 0.000 2.046 470 L HA -0.110 4.231 4.340 0.001 0.000 0.208 470 L C 2.132 178.936 176.870 -0.109 0.000 1.077 470 L CA 1.974 56.762 54.840 -0.087 0.000 0.747 470 L CB -1.259 40.691 42.059 -0.180 0.000 0.896 470 L HN -0.050 nan 8.230 nan 0.000 0.432 471 C N -0.180 119.069 119.300 -0.086 0.000 2.539 471 C HA 0.026 4.486 4.460 0.001 0.000 0.271 471 C C 2.305 177.329 174.990 0.057 0.000 1.412 471 C CA 0.023 58.997 59.018 -0.074 0.000 1.729 471 C CB -1.355 26.337 27.740 -0.080 0.000 1.739 471 C HN 0.552 nan 8.230 nan 0.000 0.570 472 E N 0.633 120.896 120.200 0.104 0.000 2.274 472 E HA -0.034 4.317 4.350 0.001 0.000 0.194 472 E C 1.680 178.411 176.600 0.218 0.000 0.996 472 E CA 0.879 57.374 56.400 0.158 0.000 0.840 472 E CB 0.090 29.901 29.700 0.185 0.000 0.772 472 E HN 0.681 nan 8.360 nan 0.000 0.491 473 L N 0.480 121.819 121.223 0.195 0.000 2.537 473 L HA 0.277 4.617 4.340 0.001 0.000 0.224 473 L C 1.130 178.103 176.870 0.173 0.000 1.065 473 L CA -0.100 54.893 54.840 0.254 0.000 0.860 473 L CB 0.150 42.388 42.059 0.297 0.000 1.086 473 L HN 0.071 nan 8.230 nan 0.000 0.482 474 I N -2.298 118.192 120.570 -0.132 0.000 2.525 474 I HA 0.520 4.690 4.170 0.001 0.000 0.301 474 I C 0.463 176.139 176.117 -0.735 0.000 0.992 474 I CA -0.612 60.454 61.300 -0.391 0.000 1.162 474 I CB 1.857 39.477 38.000 -0.633 0.000 1.332 474 I HN -0.058 nan 8.210 nan 0.000 0.458 475 S N 3.375 118.504 115.700 -0.952 0.000 2.614 475 S HA 0.441 4.912 4.470 0.001 0.000 0.265 475 S C -1.822 172.328 174.600 -0.749 0.000 1.303 475 S CA -0.975 56.391 58.200 -1.391 0.000 1.000 475 S CB 0.817 63.421 63.200 -0.993 0.000 0.935 475 S HN 0.631 nan 8.310 nan 0.000 0.551 476 P HA -0.042 nan 4.420 nan 0.000 0.223 476 P C 1.141 178.266 177.300 -0.291 0.000 1.144 476 P CA 0.801 63.581 63.100 -0.535 0.000 0.783 476 P CB -0.284 30.988 31.700 -0.712 0.000 0.771 477 V N -5.475 114.287 119.914 -0.253 0.000 3.647 477 V HA 0.148 4.269 4.120 0.001 0.000 0.279 477 V C 0.753 176.810 176.094 -0.063 0.000 1.314 477 V CA -0.162 62.098 62.300 -0.066 0.000 1.125 477 V CB -1.830 30.023 31.823 0.049 0.000 0.907 477 V HN 0.046 nan 8.190 nan 0.000 0.434 478 H N 1.503 120.463 119.070 -0.183 0.000 2.878 478 H HA 0.552 5.109 4.556 0.001 0.000 0.290 478 H C -0.206 175.064 175.328 -0.096 0.000 1.065 478 H CA -0.374 55.584 56.048 -0.151 0.000 1.477 478 H CB 0.484 30.109 29.762 -0.227 0.000 1.484 478 H HN 0.384 nan 8.280 nan 0.000 0.504 479 L N 4.413 125.714 121.223 0.130 0.000 2.357 479 L HA 0.172 4.512 4.340 0.001 0.000 0.273 479 L C 0.705 177.695 176.870 0.200 0.000 1.080 479 L CA -0.793 54.128 54.840 0.134 0.000 0.803 479 L CB 1.041 43.140 42.059 0.067 0.000 1.174 479 L HN 0.658 nan 8.230 nan 0.000 0.443 480 H N 4.030 123.161 119.070 0.101 0.000 2.929 480 H HA 0.065 4.622 4.556 0.001 0.000 0.317 480 H C -1.900 173.461 175.328 0.056 0.000 1.031 480 H CA -1.285 54.799 56.048 0.060 0.000 1.466 480 H CB 1.734 31.511 29.762 0.026 0.000 1.482 480 H HN 0.341 nan 8.280 nan 0.000 0.561 481 P HA -0.171 nan 4.420 nan 0.000 0.216 481 P C 1.462 178.809 177.300 0.078 0.000 1.150 481 P CA 0.810 63.888 63.100 -0.037 0.000 0.837 481 P CB 0.445 32.078 31.700 -0.111 0.000 0.786 482 V N -0.566 119.489 119.914 0.234 0.000 2.374 482 V HA -0.128 3.992 4.120 0.001 0.000 0.241 482 V C 2.567 178.777 176.094 0.193 0.000 1.034 482 V CA 2.399 64.835 62.300 0.227 0.000 1.037 482 V CB -1.959 30.008 31.823 0.239 0.000 0.682 482 V HN 0.222 nan 8.190 nan 0.000 0.463 483 T N -1.694 113.007 114.554 0.245 0.000 2.985 483 T HA 0.153 4.503 4.350 0.001 0.000 0.266 483 T C 1.388 176.168 174.700 0.133 0.000 1.076 483 T CA 1.086 63.257 62.100 0.118 0.000 1.135 483 T CB -0.067 68.859 68.868 0.096 0.000 0.890 483 T HN 1.276 nan 8.240 nan 0.000 0.480 484 A N 0.475 123.394 122.820 0.165 0.000 2.887 484 A HA -0.169 4.151 4.320 0.001 0.000 0.257 484 A C 0.115 177.750 177.584 0.085 0.000 1.372 484 A CA 1.157 53.258 52.037 0.107 0.000 0.879 484 A CB -2.450 16.587 19.000 0.062 0.000 1.082 484 A HN 0.769 nan 8.150 nan 0.000 0.703 485 E N -0.298 119.977 120.200 0.125 0.000 2.202 485 E HA 0.483 4.834 4.350 0.001 0.000 0.272 485 E C -2.696 173.938 176.600 0.057 0.000 0.951 485 E CA -2.555 53.856 56.400 0.018 0.000 0.813 485 E CB 0.970 30.564 29.700 -0.178 0.000 1.151 485 E HN 0.217 nan 8.360 nan 0.000 0.398 486 P HA -0.028 nan 4.420 nan 0.000 0.265 486 P C 0.262 177.577 177.300 0.026 0.000 1.193 486 P CA 0.464 63.563 63.100 -0.001 0.000 0.765 486 P CB 0.442 32.114 31.700 -0.047 0.000 0.823 487 I N 3.146 123.757 120.570 0.068 0.000 2.361 487 I HA -0.230 3.941 4.170 0.001 0.000 0.251 487 I C 2.149 178.267 176.117 0.002 0.000 1.133 487 I CA 1.329 62.682 61.300 0.088 0.000 1.413 487 I CB -0.445 37.540 38.000 -0.026 0.000 1.073 487 I HN 0.248 nan 8.210 nan 0.000 0.424 488 V N -1.659 118.219 119.914 -0.060 0.000 2.469 488 V HA -0.258 3.863 4.120 0.001 0.000 0.251 488 V C 1.861 177.921 176.094 -0.056 0.000 1.064 488 V CA 2.011 64.272 62.300 -0.065 0.000 1.066 488 V CB -0.827 30.945 31.823 -0.084 0.000 0.667 488 V HN 0.295 nan 8.190 nan 0.000 0.461 489 D N -0.241 120.104 120.400 -0.093 0.000 2.117 489 D HA -0.118 4.523 4.640 0.001 0.000 0.198 489 D C 2.210 178.404 176.300 -0.177 0.000 0.982 489 D CA 1.693 55.604 54.000 -0.148 0.000 0.828 489 D CB -0.463 40.205 40.800 -0.219 0.000 0.967 489 D HN 0.567 nan 8.370 nan 0.000 0.464 490 H N 0.347 119.362 119.070 -0.093 0.000 2.387 490 H HA -0.040 4.516 4.556 0.001 0.000 0.299 490 H C 2.358 177.589 175.328 -0.161 0.000 1.090 490 H CA 0.476 56.448 56.048 -0.126 0.000 1.332 490 H CB -0.316 29.360 29.762 -0.144 0.000 1.386 490 H HN 0.156 nan 8.280 nan 0.000 0.516 491 L N 0.940 122.132 121.223 -0.052 0.000 1.994 491 L HA -0.216 4.125 4.340 0.001 0.000 0.208 491 L C 2.668 179.440 176.870 -0.163 0.000 1.071 491 L CA 1.607 56.341 54.840 -0.176 0.000 0.745 491 L CB -0.290 41.696 42.059 -0.121 0.000 0.892 491 L HN 0.188 nan 8.230 nan 0.000 0.431 492 K N -0.267 120.117 120.400 -0.026 0.000 2.044 492 K HA -0.287 4.034 4.320 0.001 0.000 0.210 492 K C 1.989 178.588 176.600 -0.001 0.000 1.049 492 K CA 2.001 58.316 56.287 0.048 0.000 0.927 492 K CB -0.127 32.388 32.500 0.024 0.000 0.713 492 K HN 0.428 nan 8.250 nan 0.000 0.443 493 Q N 0.471 120.239 119.800 -0.053 0.000 2.096 493 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 493 Q C 2.261 178.219 176.000 -0.070 0.000 0.982 493 Q CA 1.797 57.566 55.803 -0.057 0.000 0.850 493 Q CB -0.113 28.589 28.738 -0.059 0.000 0.901 493 Q HN 0.365 nan 8.270 nan 0.000 0.422 494 L N -0.853 120.291 121.223 -0.133 0.000 1.994 494 L HA -0.223 4.117 4.340 0.001 0.000 0.208 494 L C 2.209 178.997 176.870 -0.137 0.000 1.071 494 L CA 1.226 55.957 54.840 -0.182 0.000 0.745 494 L CB -0.529 41.335 42.059 -0.325 0.000 0.892 494 L HN 0.278 nan 8.230 nan 0.000 0.431 495 Y N 0.251 120.515 120.300 -0.060 0.000 2.193 495 Y HA -0.292 4.259 4.550 0.001 0.000 0.285 495 Y C 2.405 178.256 175.900 -0.081 0.000 1.166 495 Y CA 1.093 59.154 58.100 -0.064 0.000 1.181 495 Y CB -0.862 37.564 38.460 -0.056 0.000 0.976 495 Y HN 0.264 nan 8.280 nan 0.000 0.520 496 D N -0.117 120.322 120.400 0.064 0.000 2.218 496 D HA -0.134 4.506 4.640 0.001 0.000 0.204 496 D C 1.842 178.100 176.300 -0.070 0.000 0.976 496 D CA 1.081 55.078 54.000 -0.005 0.000 0.853 496 D CB -0.192 40.597 40.800 -0.018 0.000 0.939 496 D HN 0.358 nan 8.370 nan 0.000 0.481 497 K N 0.111 120.442 120.400 -0.115 0.000 2.209 497 K HA -0.050 4.270 4.320 0.001 0.000 0.204 497 K C 0.399 176.745 176.600 -0.424 0.000 1.048 497 K CA 0.467 56.589 56.287 -0.276 0.000 0.940 497 K CB 0.137 32.462 32.500 -0.291 0.000 0.729 497 K HN 0.051 nan 8.250 nan 0.000 0.451 498 Q N 0.383 120.047 119.800 -0.227 0.000 2.493 498 Q HA -0.166 4.175 4.340 0.001 0.000 0.278 498 Q C -1.047 174.854 176.000 -0.163 0.000 1.216 498 Q CA 0.675 56.389 55.803 -0.147 0.000 0.875 498 Q CB -1.956 26.711 28.738 -0.119 0.000 1.262 498 Q HN 0.525 nan 8.270 nan 0.000 0.468 499 H N 0.257 119.344 119.070 0.029 0.000 2.620 499 H HA 0.106 4.662 4.556 0.001 0.000 0.313 499 H C 0.980 176.332 175.328 0.039 0.000 1.075 499 H CA -0.313 55.748 56.048 0.021 0.000 1.397 499 H CB 1.140 30.904 29.762 0.003 0.000 1.446 499 H HN 0.154 nan 8.280 nan 0.000 0.493 500 D N 2.373 122.865 120.400 0.152 0.000 2.310 500 D HA -0.121 4.520 4.640 0.001 0.000 0.212 500 D C 1.181 177.552 176.300 0.119 0.000 0.965 500 D CA 0.819 54.885 54.000 0.110 0.000 0.879 500 D CB 0.468 41.318 40.800 0.084 0.000 0.921 500 D HN 0.544 nan 8.370 nan 0.000 0.510 501 E N 0.201 120.472 120.200 0.118 0.000 2.209 501 E HA -0.135 4.216 4.350 0.001 0.000 0.196 501 E C 1.119 177.785 176.600 0.110 0.000 0.993 501 E CA 1.011 57.463 56.400 0.088 0.000 0.819 501 E CB 0.012 29.726 29.700 0.022 0.000 0.745 501 E HN 0.360 nan 8.360 nan 0.000 0.477 502 D N -0.244 120.236 120.400 0.133 0.000 2.340 502 D HA 0.006 4.647 4.640 0.001 0.000 0.220 502 D C -0.037 176.375 176.300 0.188 0.000 1.039 502 D CA 0.358 54.437 54.000 0.132 0.000 0.866 502 D CB 0.054 40.911 40.800 0.094 0.000 0.913 502 D HN 0.022 nan 8.370 nan 0.000 0.523 503 T N 1.338 115.995 114.554 0.171 0.000 2.916 503 T HA 0.238 4.588 4.350 0.001 0.000 0.303 503 T C 0.509 175.304 174.700 0.158 0.000 1.025 503 T CA 0.105 62.288 62.100 0.138 0.000 1.142 503 T CB 0.739 69.648 68.868 0.068 0.000 0.947 503 T HN -0.052 nan 8.240 nan 0.000 0.544 504 L N 2.814 124.113 121.223 0.127 0.000 2.346 504 L HA 0.556 4.896 4.340 0.001 0.000 0.274 504 L C -0.731 176.256 176.870 0.194 0.000 1.007 504 L CA -1.044 53.924 54.840 0.214 0.000 0.818 504 L CB 1.646 43.801 42.059 0.160 0.000 1.284 504 L HN 0.647 nan 8.230 nan 0.000 0.424 505 W N 2.046 123.481 121.300 0.225 0.000 2.417 505 W HA 0.443 5.103 4.660 0.001 0.000 0.317 505 W C 0.169 176.865 176.519 0.295 0.000 1.121 505 W CA -0.318 57.153 57.345 0.209 0.000 1.208 505 W CB 1.253 30.772 29.460 0.099 0.000 1.253 505 W HN 0.285 nan 8.180 nan 0.000 0.533 506 K N 3.751 124.446 120.400 0.491 0.000 2.201 506 K HA 0.540 4.860 4.320 0.001 0.000 0.278 506 K C -1.069 175.676 176.600 0.241 0.000 1.027 506 K CA -0.349 56.075 56.287 0.230 0.000 0.909 506 K CB 0.492 33.075 32.500 0.139 0.000 1.062 506 K HN 0.536 nan 8.250 nan 0.000 0.465 507 L N 4.635 125.863 121.223 0.009 0.000 2.313 507 L HA 0.423 4.763 4.340 0.001 0.000 0.283 507 L C -0.834 176.051 176.870 0.024 0.000 1.013 507 L CA -1.345 53.457 54.840 -0.064 0.000 0.816 507 L CB 1.838 43.566 42.059 -0.550 0.000 1.236 507 L HN 0.386 nan 8.230 nan 0.000 0.419 508 V N 4.588 124.613 119.914 0.184 0.000 2.347 508 V HA 0.303 4.423 4.120 0.001 0.000 0.280 508 V C -2.094 174.084 176.094 0.139 0.000 1.021 508 V CA -1.838 60.568 62.300 0.176 0.000 0.847 508 V CB 1.490 33.463 31.823 0.250 0.000 0.990 508 V HN 0.575 nan 8.190 nan 0.000 0.444 509 P HA 0.225 nan 4.420 nan 0.000 0.266 509 P C -0.699 176.481 177.300 -0.200 0.000 1.195 509 P CA 0.224 63.170 63.100 -0.257 0.000 0.768 509 P CB 0.581 31.958 31.700 -0.538 0.000 0.838 510 L N 4.463 125.461 121.223 -0.374 0.000 2.323 510 L HA 0.562 4.903 4.340 0.001 0.000 0.265 510 L C -2.300 174.396 176.870 -0.290 0.000 1.012 510 L CA -2.904 51.789 54.840 -0.246 0.000 0.820 510 L CB 1.928 43.849 42.059 -0.229 0.000 1.334 510 L HN 0.135 nan 8.230 nan 0.000 0.427 511 P HA 0.002 nan 4.420 nan 0.000 0.268 511 P C -1.215 176.001 177.300 -0.140 0.000 1.208 511 P CA -0.027 63.035 63.100 -0.064 0.000 0.777 511 P CB 0.181 31.889 31.700 0.013 0.000 0.875 512 Y N 1.199 121.453 120.300 -0.077 0.000 2.497 512 Y HA 0.135 4.686 4.550 0.001 0.000 0.334 512 Y C 1.519 177.381 175.900 -0.063 0.000 1.199 512 Y CA 0.810 58.861 58.100 -0.081 0.000 1.425 512 Y CB 0.362 38.788 38.460 -0.056 0.000 1.291 512 Y HN 0.142 nan 8.280 nan 0.000 0.562 513 R N 0.922 121.465 120.500 0.071 0.000 2.670 513 R HA 0.405 4.745 4.340 0.001 0.000 0.289 513 R C -0.525 175.803 176.300 0.046 0.000 0.965 513 R CA -0.969 55.155 56.100 0.040 0.000 0.899 513 R CB 1.695 31.992 30.300 -0.004 0.000 1.173 513 R HN 0.585 nan 8.270 nan 0.000 0.456 514 S N 0.954 116.671 115.700 0.029 0.000 2.593 514 S HA 0.095 4.566 4.470 0.001 0.000 0.300 514 S C 1.315 175.922 174.600 0.012 0.000 1.267 514 S CA 1.261 59.471 58.200 0.017 0.000 1.065 514 S CB 0.635 63.837 63.200 0.004 0.000 0.807 514 S HN 0.960 nan 8.310 nan 0.000 0.499 515 G N 1.848 110.655 108.800 0.012 0.000 2.220 515 G HA2 -0.271 3.690 3.960 0.001 0.000 0.269 515 G HA3 -0.271 3.690 3.960 0.001 0.000 0.269 515 G C 0.173 175.077 174.900 0.006 0.000 0.977 515 G CA 0.367 45.471 45.100 0.006 0.000 0.634 515 G HN 0.766 nan 8.290 nan 0.000 0.539 516 V N 0.993 120.913 119.914 0.009 0.000 2.539 516 V HA 0.443 4.564 4.120 0.001 0.000 0.292 516 V C 0.853 176.947 176.094 -0.001 0.000 1.045 516 V CA -0.967 61.330 62.300 -0.006 0.000 0.945 516 V CB 1.749 33.558 31.823 -0.024 0.000 0.993 516 V HN 0.393 nan 8.190 nan 0.000 0.464 517 E N 3.487 123.677 120.200 -0.017 0.000 2.438 517 E HA 0.116 4.467 4.350 0.001 0.000 0.261 517 E C -2.249 174.293 176.600 -0.097 0.000 1.103 517 E CA -1.262 55.126 56.400 -0.020 0.000 0.959 517 E CB 0.214 29.905 29.700 -0.015 0.000 0.958 517 E HN 0.497 nan 8.360 nan 0.000 0.447 518 P HA -0.085 nan 4.420 nan 0.000 0.261 518 P C -0.948 175.999 177.300 -0.588 0.000 1.165 518 P CA 0.948 63.796 63.100 -0.421 0.000 0.759 518 P CB 0.405 32.000 31.700 -0.175 0.000 0.772 519 R N 2.793 122.747 120.500 -0.911 0.000 2.460 519 R HA 0.692 5.033 4.340 0.001 0.000 0.303 519 R C -0.575 175.073 176.300 -1.086 0.000 0.968 519 R CA -0.433 55.241 56.100 -0.709 0.000 0.889 519 R CB 1.046 31.095 30.300 -0.419 0.000 1.123 519 R HN 0.374 nan 8.270 nan 0.000 0.455 520 F N 1.345 121.179 119.950 -0.195 0.000 2.613 520 F HA 0.404 4.931 4.527 0.001 0.000 0.310 520 F C -0.302 175.408 175.800 -0.151 0.000 1.085 520 F CA -1.034 56.852 58.000 -0.189 0.000 0.945 520 F CB 1.252 40.135 39.000 -0.194 0.000 1.298 520 F HN 0.090 nan 8.300 nan 0.000 0.455 521 L N 2.695 123.934 121.223 0.027 0.000 2.349 521 L HA 0.467 4.807 4.340 0.001 0.000 0.275 521 L C -0.429 176.376 176.870 -0.108 0.000 1.115 521 L CA -0.435 54.312 54.840 -0.156 0.000 0.820 521 L CB 0.907 42.822 42.059 -0.241 0.000 1.135 521 L HN 0.571 nan 8.230 nan 0.000 0.445 522 K N 3.629 123.889 120.400 -0.235 0.000 2.378 522 K HA 0.625 4.946 4.320 0.001 0.000 0.252 522 K C -1.548 174.881 176.600 -0.286 0.000 0.931 522 K CA -0.546 55.708 56.287 -0.055 0.000 0.794 522 K CB 2.343 34.914 32.500 0.118 0.000 1.181 522 K HN 0.216 nan 8.250 nan 0.000 0.425 523 F N 1.721 121.951 119.950 0.466 0.000 2.612 523 F HA 0.328 4.856 4.527 0.002 0.000 0.332 523 F C -0.017 175.776 175.800 -0.012 0.000 1.167 523 F CA -0.830 57.309 58.000 0.233 0.000 0.970 523 F CB 1.731 40.834 39.000 0.172 0.000 1.234 523 F HN 0.214 nan 8.300 nan 0.000 0.453 524 K N 2.427 122.615 120.400 -0.353 0.000 2.156 524 K HA 0.626 4.947 4.320 0.001 0.000 0.271 524 K C -0.500 175.880 176.600 -0.368 0.000 0.995 524 K CA -0.317 55.451 56.287 -0.865 0.000 0.890 524 K CB 1.241 32.646 32.500 -1.825 0.000 1.073 524 K HN 0.742 nan 8.250 nan 0.000 0.454 525 T N 0.147 114.534 114.554 -0.277 0.000 2.856 525 T HA 0.775 5.126 4.350 0.001 0.000 0.283 525 T C -0.586 173.990 174.700 -0.207 0.000 1.008 525 T CA -0.983 61.012 62.100 -0.176 0.000 0.997 525 T CB 1.808 70.606 68.868 -0.116 0.000 0.992 525 T HN 0.564 nan 8.240 nan 0.000 0.454 526 A N 1.971 124.687 122.820 -0.174 0.000 2.430 526 A HA 0.949 5.270 4.320 0.001 0.000 0.300 526 A C 0.165 177.649 177.584 -0.167 0.000 1.124 526 A CA -0.943 50.999 52.037 -0.158 0.000 0.766 526 A CB 1.513 20.446 19.000 -0.111 0.000 1.328 526 A HN 1.286 nan 8.150 nan 0.000 0.424 527 T N -0.911 113.551 114.554 -0.153 0.000 2.885 527 T HA 0.800 5.151 4.350 0.001 0.000 0.285 527 T C -0.520 174.135 174.700 -0.075 0.000 1.019 527 T CA -0.605 61.413 62.100 -0.136 0.000 1.010 527 T CB 1.676 70.448 68.868 -0.160 0.000 1.022 527 T HN 0.906 nan 8.240 nan 0.000 0.466 537 N N 1.266 119.933 118.700 -0.055 0.000 2.242 537 N HA 0.504 5.245 4.740 0.001 0.000 0.292 537 N C -1.077 174.402 175.510 -0.051 0.000 1.125 537 N CA -0.755 52.266 53.050 -0.048 0.000 0.783 537 N CB 2.981 41.441 38.487 -0.045 0.000 1.558 537 N HN 0.378 nan 8.380 nan 0.000 0.472 538 R N 1.935 122.413 120.500 -0.037 0.000 2.393 538 R HA 0.592 4.932 4.340 0.001 0.000 0.310 538 R C -0.963 175.309 176.300 -0.046 0.000 0.968 538 R CA -0.449 55.597 56.100 -0.090 0.000 0.867 538 R CB 1.149 31.367 30.300 -0.137 0.000 1.124 538 R HN 0.580 nan 8.270 nan 0.000 0.450 539 I N 2.173 122.704 120.570 -0.065 0.000 2.656 539 I HA 0.301 4.472 4.170 0.001 0.000 0.292 539 I C -0.895 175.195 176.117 -0.045 0.000 1.144 539 I CA -0.516 60.763 61.300 -0.034 0.000 1.038 539 I CB 2.639 40.626 38.000 -0.021 0.000 1.244 539 I HN 0.573 nan 8.210 nan 0.000 0.420 540 T N 6.759 121.304 114.554 -0.015 0.000 2.834 540 T HA 0.183 4.533 4.350 0.001 0.000 0.298 540 T C 0.885 175.577 174.700 -0.012 0.000 0.966 540 T CA -0.261 61.838 62.100 -0.001 0.000 1.141 540 T CB 0.802 69.711 68.868 0.070 0.000 0.905 540 T HN 0.541 nan 8.240 nan 0.000 0.535 541 V N 0.293 120.167 119.914 -0.067 0.000 3.432 541 V HA 0.287 4.408 4.120 0.001 0.000 0.298 541 V C 0.794 176.844 176.094 -0.073 0.000 1.464 541 V CA -0.476 61.784 62.300 -0.066 0.000 1.046 541 V CB -0.307 31.463 31.823 -0.088 0.000 0.887 541 V HN 0.746 nan 8.190 nan 0.000 0.441 542 S N 1.032 116.677 115.700 -0.092 0.000 2.632 542 S HA 0.646 5.117 4.470 0.001 0.000 0.271 542 S C -2.700 171.896 174.600 -0.008 0.000 1.260 542 S CA -1.334 56.842 58.200 -0.041 0.000 1.010 542 S CB 0.566 63.748 63.200 -0.029 0.000 0.965 542 S HN 0.268 nan 8.310 nan 0.000 0.534 543 P HA 0.124 nan 4.420 nan 0.000 0.266 543 P C -0.328 176.899 177.300 -0.122 0.000 1.195 543 P CA 0.092 63.156 63.100 -0.060 0.000 0.768 543 P CB -0.009 31.643 31.700 -0.081 0.000 0.838 544 T N 3.111 117.657 114.554 -0.013 0.000 2.888 544 T HA 0.062 4.413 4.350 0.001 0.000 0.301 544 T C 0.040 174.708 174.700 -0.052 0.000 1.001 544 T CA 0.423 62.546 62.100 0.038 0.000 1.147 544 T CB -0.345 68.579 68.868 0.094 0.000 0.931 544 T HN 0.154 nan 8.240 nan 0.000 0.541 545 Y N 2.279 122.633 120.300 0.089 0.000 2.359 545 Y HA 0.333 4.884 4.550 0.001 0.000 0.330 545 Y C 0.648 176.542 175.900 -0.011 0.000 1.143 545 Y CA -0.588 57.533 58.100 0.035 0.000 1.318 545 Y CB 0.454 38.955 38.460 0.068 0.000 1.234 545 Y HN 0.529 nan 8.280 nan 0.000 0.522 546 I N 5.777 126.381 120.570 0.057 0.000 2.336 546 I HA 0.319 4.490 4.170 0.001 0.000 0.292 546 I C -0.808 175.332 176.117 0.040 0.000 0.991 546 I CA -0.675 60.611 61.300 -0.023 0.000 1.227 546 I CB 0.550 38.417 38.000 -0.222 0.000 1.366 546 I HN 0.656 nan 8.210 nan 0.000 0.466 547 M N 8.338 127.965 119.600 0.044 0.000 2.066 547 M HA 0.534 5.015 4.480 0.001 0.000 0.340 547 M C -0.683 175.629 176.300 0.020 0.000 1.053 547 M CA -0.509 54.814 55.300 0.038 0.000 0.983 547 M CB 1.119 33.743 32.600 0.040 0.000 1.520 547 M HN 0.733 nan 8.290 nan 0.000 0.428 548 A N 6.384 129.222 122.820 0.029 0.000 2.362 548 A HA 0.488 4.809 4.320 0.001 0.000 0.276 548 A C -0.317 177.294 177.584 0.046 0.000 1.153 548 A CA -0.486 51.574 52.037 0.039 0.000 0.813 548 A CB -0.062 18.979 19.000 0.067 0.000 1.081 548 A HN 0.939 nan 8.150 nan 0.000 0.507 549 I N 2.080 122.647 120.570 -0.007 0.000 2.471 549 I HA 0.180 4.351 4.170 0.001 0.000 0.286 549 I C -0.509 175.681 176.117 0.121 0.000 1.079 549 I CA 0.394 61.681 61.300 -0.022 0.000 1.398 549 I CB 0.475 38.308 38.000 -0.279 0.000 1.403 549 I HN 0.636 nan 8.210 nan 0.000 0.530 550 F N 6.791 126.750 119.950 0.016 0.000 2.500 550 F HA 0.414 4.941 4.527 0.001 0.000 0.349 550 F C -0.307 175.530 175.800 0.062 0.000 1.127 550 F CA -0.727 57.301 58.000 0.047 0.000 0.998 550 F CB 0.701 39.727 39.000 0.043 0.000 1.237 550 F HN 0.384 nan 8.300 nan 0.000 0.439 551 N N 4.415 122.904 118.700 -0.353 0.000 2.422 551 N HA 0.354 5.095 4.740 0.001 0.000 0.264 551 N C -0.040 175.337 175.510 -0.220 0.000 1.063 551 N CA -0.008 52.938 53.050 -0.174 0.000 0.959 551 N CB 1.901 40.328 38.487 -0.099 0.000 1.087 551 N HN 0.673 nan 8.380 nan 0.000 0.483 552 A N 1.428 124.289 122.820 0.068 0.000 2.684 552 A HA 0.174 4.495 4.320 0.001 0.000 0.288 552 A C 0.681 178.462 177.584 0.328 0.000 1.337 552 A CA -0.416 51.755 52.037 0.223 0.000 0.946 552 A CB -0.462 18.706 19.000 0.282 0.000 1.093 552 A HN 0.581 nan 8.150 nan 0.000 0.543 553 T N -3.535 111.127 114.554 0.180 0.000 2.945 553 T HA 0.567 4.918 4.350 0.001 0.000 0.286 553 T C -2.053 172.509 174.700 -0.230 0.000 1.025 553 T CA -1.838 60.293 62.100 0.051 0.000 1.039 553 T CB 1.978 70.840 68.868 -0.011 0.000 1.068 553 T HN 0.009 nan 8.240 nan 0.000 0.497 554 P HA 0.134 nan 4.420 nan 0.000 0.240 554 P C -0.477 176.638 177.300 -0.309 0.000 1.190 554 P CA 0.044 62.684 63.100 -0.767 0.000 0.781 554 P CB -0.309 30.755 31.700 -1.061 0.000 0.931 555 D N 0.941 121.213 120.400 -0.212 0.000 2.426 555 D HA 0.147 4.788 4.640 0.001 0.000 0.261 555 D C 0.215 176.470 176.300 -0.074 0.000 1.245 555 D CA 1.050 54.985 54.000 -0.108 0.000 0.917 555 D CB -0.341 40.421 40.800 -0.064 0.000 1.123 555 D HN -0.071 nan 8.370 nan 0.000 0.508 556 S N 1.815 117.492 115.700 -0.039 0.000 3.098 556 S HA -0.264 4.207 4.470 0.001 0.000 0.854 556 S C 0.603 175.218 174.600 0.025 0.000 1.004 556 S CA -0.291 57.911 58.200 0.003 0.000 1.292 556 S CB -0.741 62.451 63.200 -0.012 0.000 0.932 556 S HN 0.485 nan 8.310 nan 0.000 0.283 557 F N 4.478 124.385 119.950 -0.072 0.000 2.192 557 F HA -0.090 4.438 4.527 0.001 0.000 0.301 557 F C 2.221 177.976 175.800 -0.075 0.000 1.079 557 F CA 2.384 60.344 58.000 -0.068 0.000 1.303 557 F CB -0.250 38.718 39.000 -0.054 0.000 1.024 557 F HN 0.625 nan 8.300 nan 0.000 0.494 558 S N -1.512 114.216 115.700 0.047 0.000 2.522 558 S HA -0.082 4.388 4.470 0.001 0.000 0.227 558 S C 0.108 174.641 174.600 -0.113 0.000 0.986 558 S CA 0.781 58.967 58.200 -0.025 0.000 0.929 558 S CB -0.199 63.009 63.200 0.014 0.000 0.769 558 S HN 0.340 nan 8.310 nan 0.000 0.529 559 D N -0.584 119.735 120.400 -0.134 0.000 2.363 559 D HA 0.464 5.105 4.640 0.001 0.000 0.258 559 D C 0.493 176.681 176.300 -0.187 0.000 1.259 559 D CA 0.311 54.228 54.000 -0.139 0.000 0.921 559 D CB 0.269 41.013 40.800 -0.094 0.000 1.201 559 D HN 0.123 nan 8.370 nan 0.000 0.524 560 G N 1.943 110.586 108.800 -0.262 0.000 2.155 560 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 560 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 560 G C 1.131 175.928 174.900 -0.171 0.000 0.983 560 G CA 0.536 45.462 45.100 -0.290 0.000 0.676 560 G HN 0.674 nan 8.290 nan 0.000 0.528 561 G N 0.881 109.527 108.800 -0.257 0.000 2.434 561 G HA2 0.051 4.011 3.960 0.001 0.000 0.214 561 G HA3 0.051 4.011 3.960 0.001 0.000 0.214 561 G C 1.411 176.158 174.900 -0.254 0.000 1.202 561 G CA 1.559 46.508 45.100 -0.253 0.000 0.788 561 G HN 0.888 nan 8.290 nan 0.000 0.539 562 E N -0.447 119.413 120.200 -0.568 0.000 2.158 562 E HA -0.045 4.305 4.350 0.001 0.000 0.191 562 E C 1.678 178.251 176.600 -0.046 0.000 0.982 562 E CA 0.775 56.930 56.400 -0.409 0.000 0.823 562 E CB -0.516 28.754 29.700 -0.717 0.000 0.766 562 E HN 0.673 nan 8.360 nan 0.000 0.468 563 H N -0.440 118.611 119.070 -0.030 0.000 2.533 563 H HA 0.117 4.674 4.556 0.001 0.000 0.271 563 H C -0.261 175.130 175.328 0.105 0.000 1.000 563 H CA -0.765 55.313 56.048 0.050 0.000 1.149 563 H CB 0.001 29.809 29.762 0.077 0.000 1.375 563 H HN 0.107 nan 8.280 nan 0.000 0.582 564 F N 1.797 121.796 119.950 0.082 0.000 2.629 564 F HA 0.086 4.613 4.527 0.001 0.000 0.377 564 F C 1.212 177.058 175.800 0.075 0.000 1.101 564 F CA 0.496 58.535 58.000 0.064 0.000 1.301 564 F CB 0.278 39.292 39.000 0.023 0.000 1.062 564 F HN 0.258 nan 8.300 nan 0.000 0.583 565 A N 3.176 125.486 122.820 -0.850 0.000 3.132 565 A HA -0.286 4.034 4.320 0.001 0.000 0.266 565 A C 0.492 177.930 177.584 -0.242 0.000 1.216 565 A CA 1.266 52.908 52.037 -0.659 0.000 0.985 565 A CB -2.418 16.131 19.000 -0.752 0.000 1.102 565 A HN 0.839 nan 8.150 nan 0.000 0.833 566 D N -0.650 119.681 120.400 -0.115 0.000 2.477 566 D HA 0.551 5.191 4.640 0.001 0.000 0.239 566 D C 0.879 177.154 176.300 -0.042 0.000 1.102 566 D CA -0.429 53.541 54.000 -0.051 0.000 0.901 566 D CB 0.059 40.858 40.800 -0.001 0.000 1.026 566 D HN 0.203 nan 8.370 nan 0.000 0.515 567 I N 2.502 123.038 120.570 -0.057 0.000 2.286 567 I HA -0.207 3.964 4.170 0.001 0.000 0.248 567 I C 2.239 178.314 176.117 -0.071 0.000 1.115 567 I CA 1.020 62.287 61.300 -0.055 0.000 1.392 567 I CB 0.008 37.974 38.000 -0.057 0.000 1.065 567 I HN 0.378 nan 8.210 nan 0.000 0.418 568 E N 0.284 120.440 120.200 -0.073 0.000 2.051 568 E HA -0.188 4.162 4.350 0.001 0.000 0.192 568 E C 2.318 178.846 176.600 -0.119 0.000 0.991 568 E CA 1.862 58.212 56.400 -0.083 0.000 0.799 568 E CB -0.110 29.549 29.700 -0.068 0.000 0.748 568 E HN 0.361 nan 8.360 nan 0.000 0.449 569 S N 0.217 115.817 115.700 -0.166 0.000 2.348 569 S HA -0.218 4.252 4.470 0.001 0.000 0.221 569 S C 1.929 176.379 174.600 -0.251 0.000 1.033 569 S CA 1.393 59.386 58.200 -0.345 0.000 1.010 569 S CB -0.356 62.482 63.200 -0.603 0.000 0.891 569 S HN 0.342 nan 8.310 nan 0.000 0.442 570 Q N 0.261 120.016 119.800 -0.075 0.000 2.077 570 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 570 Q C 2.281 178.171 176.000 -0.183 0.000 0.989 570 Q CA 1.378 57.217 55.803 0.059 0.000 0.853 570 Q CB -0.414 28.403 28.738 0.131 0.000 0.907 570 Q HN 0.341 nan 8.270 nan 0.000 0.418 571 L N 1.456 122.576 121.223 -0.173 0.000 1.989 571 L HA -0.225 4.116 4.340 0.001 0.000 0.211 571 L C 1.713 178.504 176.870 -0.131 0.000 1.071 571 L CA 1.821 56.556 54.840 -0.176 0.000 0.749 571 L CB -0.719 41.267 42.059 -0.122 0.000 0.890 571 L HN 0.174 nan 8.230 nan 0.000 0.431 572 N N 0.117 118.758 118.700 -0.098 0.000 2.137 572 N HA -0.204 4.536 4.740 0.001 0.000 0.190 572 N C 1.499 176.997 175.510 -0.020 0.000 1.017 572 N CA 1.618 54.632 53.050 -0.060 0.000 0.859 572 N CB -0.470 37.977 38.487 -0.067 0.000 1.002 572 N HN 0.463 nan 8.380 nan 0.000 0.428 573 D N 0.485 120.893 120.400 0.013 0.000 2.117 573 D HA -0.068 4.573 4.640 0.001 0.000 0.197 573 D C 2.105 178.438 176.300 0.055 0.000 0.987 573 D CA 0.588 54.665 54.000 0.128 0.000 0.829 573 D CB -0.230 40.799 40.800 0.383 0.000 0.961 573 D HN 0.317 nan 8.370 nan 0.000 0.460 574 I N 0.590 121.096 120.570 -0.106 0.000 2.286 574 I HA -0.177 3.993 4.170 0.001 0.000 0.245 574 I C 2.305 178.386 176.117 -0.060 0.000 1.104 574 I CA 0.509 61.720 61.300 -0.148 0.000 1.397 574 I CB -0.039 37.763 38.000 -0.329 0.000 1.072 574 I HN -0.064 nan 8.210 nan 0.000 0.417 575 I N 0.637 121.175 120.570 -0.054 0.000 2.208 575 I HA -0.322 3.849 4.170 0.001 0.000 0.245 575 I C 2.554 178.674 176.117 0.005 0.000 1.097 575 I CA 1.255 62.542 61.300 -0.023 0.000 1.363 575 I CB -0.402 37.583 38.000 -0.025 0.000 1.051 575 I HN 0.156 nan 8.210 nan 0.000 0.413 576 K N 1.652 122.063 120.400 0.018 0.000 2.057 576 K HA -0.116 4.205 4.320 0.001 0.000 0.207 576 K C 1.960 178.589 176.600 0.049 0.000 1.049 576 K CA 1.600 57.909 56.287 0.036 0.000 0.931 576 K CB -0.498 32.032 32.500 0.051 0.000 0.714 576 K HN 0.237 nan 8.250 nan 0.000 0.440 577 L N -0.070 121.189 121.223 0.060 0.000 2.042 577 L HA -0.279 4.061 4.340 0.001 0.000 0.210 577 L C 2.513 179.421 176.870 0.063 0.000 1.076 577 L CA 1.468 56.352 54.840 0.073 0.000 0.749 577 L CB -0.615 41.499 42.059 0.093 0.000 0.893 577 L HN 0.289 nan 8.230 nan 0.000 0.432 578 C N -0.266 119.061 119.300 0.044 0.000 2.429 578 C HA -0.137 4.324 4.460 0.001 0.000 0.277 578 C C 2.821 177.850 174.990 0.066 0.000 1.262 578 C CA 0.552 59.599 59.018 0.047 0.000 1.733 578 C CB -0.689 27.066 27.740 0.025 0.000 2.010 578 C HN 0.414 nan 8.230 nan 0.000 0.483 579 K N 0.696 121.131 120.400 0.057 0.000 2.057 579 K HA -0.139 4.181 4.320 0.001 0.000 0.207 579 K C 1.554 178.210 176.600 0.092 0.000 1.049 579 K CA 1.477 57.805 56.287 0.068 0.000 0.931 579 K CB -0.299 32.226 32.500 0.042 0.000 0.714 579 K HN 0.497 nan 8.250 nan 0.000 0.440 580 D N 0.623 121.070 120.400 0.077 0.000 2.097 580 D HA -0.140 4.500 4.640 0.001 0.000 0.195 580 D C 1.807 178.201 176.300 0.156 0.000 0.989 580 D CA 1.353 55.406 54.000 0.087 0.000 0.827 580 D CB -0.132 40.709 40.800 0.070 0.000 0.966 580 D HN 0.190 nan 8.370 nan 0.000 0.456 581 A N 0.548 123.456 122.820 0.145 0.000 1.897 581 A HA -0.035 4.285 4.320 0.001 0.000 0.215 581 A C 2.303 180.035 177.584 0.247 0.000 1.181 581 A CA 0.653 52.800 52.037 0.184 0.000 0.620 581 A CB -0.645 18.413 19.000 0.097 0.000 0.821 581 A HN 0.197 nan 8.150 nan 0.000 0.443 582 L N -1.658 119.674 121.223 0.181 0.000 2.552 582 L HA -0.078 4.263 4.340 0.001 0.000 0.227 582 L C 2.291 179.256 176.870 0.158 0.000 1.146 582 L CA 0.488 55.422 54.840 0.156 0.000 0.858 582 L CB -0.477 41.646 42.059 0.106 0.000 0.969 582 L HN 0.549 nan 8.230 nan 0.000 0.451 583 Y N 0.847 121.182 120.300 0.059 0.000 2.165 583 Y HA -0.234 4.316 4.550 0.001 0.000 0.286 583 Y C 2.043 177.937 175.900 -0.009 0.000 1.155 583 Y CA 1.712 59.828 58.100 0.027 0.000 1.164 583 Y CB 0.103 38.581 38.460 0.030 0.000 0.978 583 Y HN 0.065 nan 8.280 nan 0.000 0.513 584 L N -1.556 119.655 121.223 -0.020 0.000 2.609 584 L HA 0.126 4.467 4.340 0.001 0.000 0.230 584 L C -0.013 176.604 176.870 -0.421 0.000 1.087 584 L CA -0.135 54.538 54.840 -0.278 0.000 0.874 584 L CB 0.073 41.962 42.059 -0.283 0.000 1.114 584 L HN 0.080 nan 8.230 nan 0.000 0.488 585 H N -0.504 118.562 119.070 -0.008 0.000 2.670 585 H HA 0.259 4.816 4.556 0.002 0.000 0.361 585 H C 0.078 175.398 175.328 -0.013 0.000 1.169 585 H CA -0.609 55.431 56.048 -0.013 0.000 1.198 585 H CB 2.124 31.890 29.762 0.007 0.000 1.700 585 H HN -0.079 nan 8.280 nan 0.000 0.542 586 E N 0.824 121.080 120.200 0.094 0.000 2.158 586 E HA 0.045 4.396 4.350 0.001 0.000 0.191 586 E C 0.021 176.662 176.600 0.068 0.000 0.982 586 E CA 0.580 57.008 56.400 0.046 0.000 0.823 586 E CB 0.453 30.159 29.700 0.011 0.000 0.766 586 E HN 0.293 nan 8.360 nan 0.000 0.468 587 S N -0.436 115.322 115.700 0.097 0.000 2.632 587 S HA 0.541 5.012 4.470 0.001 0.000 0.289 587 S C -1.063 173.606 174.600 0.114 0.000 1.115 587 S CA -0.683 57.585 58.200 0.113 0.000 0.889 587 S CB 2.908 66.218 63.200 0.183 0.000 1.116 587 S HN -0.001 nan 8.310 nan 0.000 0.486 588 V N 2.207 122.179 119.914 0.097 0.000 2.932 588 V HA 0.599 4.719 4.120 0.001 0.000 0.307 588 V C -1.830 174.302 176.094 0.064 0.000 1.147 588 V CA -0.713 61.632 62.300 0.074 0.000 0.951 588 V CB 1.657 33.512 31.823 0.054 0.000 1.031 588 V HN 0.840 nan 8.190 nan 0.000 0.426 589 I N 6.616 127.221 120.570 0.059 0.000 2.336 589 I HA 0.469 4.640 4.170 0.001 0.000 0.292 589 I C -0.701 175.435 176.117 0.032 0.000 0.991 589 I CA -0.424 60.896 61.300 0.033 0.000 1.227 589 I CB 1.673 39.686 38.000 0.023 0.000 1.366 589 I HN 0.413 nan 8.210 nan 0.000 0.466 590 I N 5.458 126.042 120.570 0.024 0.000 2.312 590 I HA 0.157 4.328 4.170 0.001 0.000 0.290 590 I C -0.164 175.979 176.117 0.043 0.000 1.008 590 I CA -0.003 61.317 61.300 0.034 0.000 1.226 590 I CB 0.980 38.983 38.000 0.004 0.000 1.371 590 I HN 0.437 nan 8.210 nan 0.000 0.468 591 D N 6.333 126.773 120.400 0.067 0.000 2.428 591 D HA 0.295 4.936 4.640 0.001 0.000 0.221 591 D C -0.783 175.589 176.300 0.120 0.000 1.123 591 D CA -0.159 53.882 54.000 0.069 0.000 0.869 591 D CB 0.889 41.718 40.800 0.049 0.000 1.032 591 D HN 0.125 nan 8.370 nan 0.000 0.506 592 V N 3.507 123.490 119.914 0.114 0.000 2.432 592 V HA 0.656 4.777 4.120 0.001 0.000 0.271 592 V C 1.002 177.177 176.094 0.135 0.000 1.046 592 V CA -0.478 61.924 62.300 0.170 0.000 0.945 592 V CB 1.360 33.253 31.823 0.117 0.000 0.992 592 V HN 0.634 nan 8.190 nan 0.000 0.471 593 G N 2.690 111.583 108.800 0.155 0.000 2.544 593 G HA2 0.537 4.497 3.960 0.001 0.000 0.313 593 G HA3 0.537 4.497 3.960 0.001 0.000 0.313 593 G C 0.466 175.434 174.900 0.113 0.000 1.316 593 G CA -0.034 45.131 45.100 0.108 0.000 0.944 593 G HN 0.912 nan 8.290 nan 0.000 0.489 594 G N -0.351 108.501 108.800 0.088 0.000 3.277 594 G HA2 0.333 4.294 3.960 0.001 0.000 0.243 594 G HA3 0.333 4.294 3.960 0.001 0.000 0.243 594 G C -0.004 174.945 174.900 0.081 0.000 1.107 594 G CA 0.043 45.203 45.100 0.100 0.000 0.771 594 G HN 0.758 nan 8.290 nan 0.000 0.544 595 C N 0.116 119.455 119.300 0.065 0.000 2.609 595 C HA 0.740 5.201 4.460 0.001 0.000 0.313 595 C C 0.316 175.375 174.990 0.115 0.000 1.175 595 C CA -0.715 58.345 59.018 0.070 0.000 1.434 595 C CB 1.180 28.923 27.740 0.004 0.000 2.005 595 C HN 0.194 nan 8.230 nan 0.000 0.471 596 S N 1.766 117.537 115.700 0.119 0.000 2.545 596 S HA 0.424 4.895 4.470 0.001 0.000 0.275 596 S C 0.966 175.682 174.600 0.194 0.000 1.299 596 S CA 0.175 58.450 58.200 0.126 0.000 1.048 596 S CB 0.542 63.789 63.200 0.077 0.000 0.938 596 S HN 0.941 nan 8.310 nan 0.000 0.496 597 T N 2.271 116.956 114.554 0.218 0.000 3.228 597 T HA 0.354 4.705 4.350 0.001 0.000 0.278 597 T C 0.273 175.102 174.700 0.214 0.000 1.014 597 T CA -0.501 61.788 62.100 0.315 0.000 0.904 597 T CB -0.089 69.053 68.868 0.457 0.000 1.110 597 T HN 0.505 nan 8.240 nan 0.000 0.541 598 R N 2.226 122.793 120.500 0.112 0.000 2.357 598 R HA 0.355 4.695 4.340 0.001 0.000 0.296 598 R C -2.789 173.524 176.300 0.023 0.000 1.052 598 R CA -2.155 53.962 56.100 0.028 0.000 0.988 598 R CB 0.045 30.358 30.300 0.022 0.000 1.025 598 R HN 0.098 nan 8.270 nan 0.000 0.469 599 P HA -0.167 nan 4.420 nan 0.000 0.257 599 P C -0.434 176.871 177.300 0.009 0.000 1.153 599 P CA 0.975 64.073 63.100 -0.004 0.000 0.762 599 P CB 0.127 31.814 31.700 -0.023 0.000 0.743 600 N N -0.830 117.878 118.700 0.013 0.000 2.778 600 N HA -0.192 4.549 4.740 0.001 0.000 0.249 600 N C -0.404 175.113 175.510 0.011 0.000 1.069 600 N CA 1.189 54.242 53.050 0.006 0.000 0.831 600 N CB -1.325 37.163 38.487 0.001 0.000 1.142 600 N HN 0.553 nan 8.380 nan 0.000 0.573 601 S N 0.056 115.770 115.700 0.024 0.000 2.549 601 S HA 0.420 4.891 4.470 0.001 0.000 0.279 601 S C 0.457 175.075 174.600 0.030 0.000 1.321 601 S CA -0.810 57.406 58.200 0.028 0.000 1.054 601 S CB 0.847 64.073 63.200 0.042 0.000 0.899 601 S HN 0.207 nan 8.310 nan 0.000 0.497 602 I N 2.940 123.522 120.570 0.020 0.000 2.845 602 I HA -0.010 4.161 4.170 0.001 0.000 0.296 602 I C 0.751 176.893 176.117 0.042 0.000 1.216 602 I CA 0.805 62.117 61.300 0.021 0.000 1.438 602 I CB 0.148 38.154 38.000 0.010 0.000 1.342 602 I HN 0.558 nan 8.210 nan 0.000 0.577 603 Q N 5.932 125.763 119.800 0.052 0.000 2.331 603 Q HA 0.512 4.853 4.340 0.001 0.000 0.257 603 Q C -0.027 176.017 176.000 0.073 0.000 0.957 603 Q CA -0.611 55.247 55.803 0.091 0.000 0.923 603 Q CB 1.524 30.338 28.738 0.126 0.000 1.212 603 Q HN 0.748 nan 8.270 nan 0.000 0.443 604 A N 2.824 125.686 122.820 0.070 0.000 2.587 604 A HA 0.157 4.478 4.320 0.001 0.000 0.233 604 A C 0.713 178.331 177.584 0.056 0.000 1.049 604 A CA 0.213 52.286 52.037 0.061 0.000 0.754 604 A CB 0.052 19.093 19.000 0.067 0.000 0.977 604 A HN 0.806 nan 8.150 nan 0.000 0.509 605 S N 0.871 116.601 115.700 0.050 0.000 2.589 605 S HA 0.069 4.540 4.470 0.001 0.000 0.265 605 S C 1.006 175.624 174.600 0.030 0.000 1.342 605 S CA 0.534 58.759 58.200 0.041 0.000 1.005 605 S CB 0.737 63.960 63.200 0.038 0.000 0.909 605 S HN 0.880 nan 8.310 nan 0.000 0.555 606 E N 0.715 120.929 120.200 0.023 0.000 2.031 606 E HA -0.271 4.080 4.350 0.001 0.000 0.193 606 E C 1.930 178.536 176.600 0.010 0.000 0.994 606 E CA 1.536 57.941 56.400 0.007 0.000 0.800 606 E CB -0.380 29.327 29.700 0.011 0.000 0.752 606 E HN 0.901 nan 8.360 nan 0.000 0.447 607 E N 0.076 120.286 120.200 0.018 0.000 2.130 607 E HA -0.298 4.053 4.350 0.001 0.000 0.196 607 E C 1.976 178.591 176.600 0.026 0.000 0.998 607 E CA 1.646 58.057 56.400 0.019 0.000 0.806 607 E CB -0.041 29.671 29.700 0.020 0.000 0.738 607 E HN 0.227 nan 8.360 nan 0.000 0.459 608 E N 0.876 121.098 120.200 0.037 0.000 2.072 608 E HA -0.199 4.152 4.350 0.001 0.000 0.190 608 E C 1.884 178.520 176.600 0.061 0.000 0.982 608 E CA 1.564 57.999 56.400 0.058 0.000 0.803 608 E CB -0.153 29.593 29.700 0.077 0.000 0.755 608 E HN 0.367 nan 8.360 nan 0.000 0.453 609 E N -0.007 120.217 120.200 0.040 0.000 2.077 609 E HA -0.189 4.162 4.350 0.001 0.000 0.193 609 E C 2.130 178.743 176.600 0.021 0.000 0.989 609 E CA 1.411 57.828 56.400 0.028 0.000 0.800 609 E CB -0.196 29.491 29.700 -0.021 0.000 0.746 609 E HN 0.379 nan 8.360 nan 0.000 0.452 610 I N 0.476 121.052 120.570 0.011 0.000 2.163 610 I HA -0.303 3.868 4.170 0.001 0.000 0.243 610 I C 2.871 178.994 176.117 0.010 0.000 1.085 610 I CA 1.312 62.616 61.300 0.007 0.000 1.347 610 I CB -0.260 37.743 38.000 0.004 0.000 1.044 610 I HN 0.106 nan 8.210 nan 0.000 0.408 611 R N 0.701 121.208 120.500 0.011 0.000 2.091 611 R HA -0.180 4.161 4.340 0.001 0.000 0.238 611 R C 2.459 178.754 176.300 -0.009 0.000 1.136 611 R CA 1.564 57.663 56.100 -0.001 0.000 0.959 611 R CB -0.069 30.230 30.300 -0.000 0.000 0.856 611 R HN 0.287 nan 8.270 nan 0.000 0.437 612 R N -1.058 119.453 120.500 0.019 0.000 2.066 612 R HA 0.003 4.344 4.340 0.001 0.000 0.232 612 R C 2.353 178.683 176.300 0.049 0.000 1.131 612 R CA 1.759 57.881 56.100 0.036 0.000 0.955 612 R CB -0.066 30.308 30.300 0.123 0.000 0.851 612 R HN 0.123 nan 8.270 nan 0.000 0.432 613 S N 0.210 115.938 115.700 0.047 0.000 2.412 613 S HA 0.046 4.517 4.470 0.001 0.000 0.223 613 S C 1.879 176.493 174.600 0.023 0.000 1.048 613 S CA 0.384 58.613 58.200 0.048 0.000 0.954 613 S CB 0.089 63.315 63.200 0.043 0.000 0.840 613 S HN 0.058 nan 8.310 nan 0.000 0.503 614 I N 2.442 123.018 120.570 0.011 0.000 2.142 614 I HA -0.031 4.140 4.170 0.001 0.000 0.240 614 I C -0.955 175.158 176.117 -0.007 0.000 1.078 614 I CA 0.927 62.229 61.300 0.002 0.000 1.343 614 I CB -2.776 35.225 38.000 0.001 0.000 1.046 614 I HN 0.150 nan 8.210 nan 0.000 0.405 615 P HA -0.145 nan 4.420 nan 0.000 0.218 615 P C 2.111 179.393 177.300 -0.029 0.000 1.148 615 P CA 0.976 64.063 63.100 -0.022 0.000 0.822 615 P CB -0.006 31.678 31.700 -0.027 0.000 0.784 616 L N -0.761 120.446 121.223 -0.027 0.000 2.056 616 L HA -0.087 4.254 4.340 0.001 0.000 0.207 616 L C 2.141 178.978 176.870 -0.055 0.000 1.078 616 L CA 1.658 56.470 54.840 -0.046 0.000 0.749 616 L CB -1.170 40.871 42.059 -0.029 0.000 0.901 616 L HN -0.123 nan 8.230 nan 0.000 0.433 617 I N -0.546 120.006 120.570 -0.031 0.000 2.226 617 I HA -0.315 3.855 4.170 0.001 0.000 0.245 617 I C 2.539 178.638 176.117 -0.030 0.000 1.100 617 I CA 1.442 62.725 61.300 -0.029 0.000 1.374 617 I CB -0.388 37.607 38.000 -0.009 0.000 1.057 617 I HN 0.301 nan 8.210 nan 0.000 0.413 618 K N 1.382 121.767 120.400 -0.025 0.000 2.032 618 K HA -0.224 4.097 4.320 0.001 0.000 0.209 618 K C 2.197 178.778 176.600 -0.032 0.000 1.048 618 K CA 1.730 58.003 56.287 -0.024 0.000 0.927 618 K CB -0.154 32.334 32.500 -0.020 0.000 0.712 618 K HN 0.298 nan 8.250 nan 0.000 0.441 619 A N 0.989 123.784 122.820 -0.042 0.000 1.933 619 A HA -0.115 4.206 4.320 0.001 0.000 0.218 619 A C 2.064 179.613 177.584 -0.057 0.000 1.175 619 A CA 1.456 53.463 52.037 -0.050 0.000 0.628 619 A CB -0.524 18.441 19.000 -0.059 0.000 0.814 619 A HN 0.355 nan 8.150 nan 0.000 0.444 620 I N -1.109 119.421 120.570 -0.068 0.000 2.142 620 I HA -0.227 3.943 4.170 0.001 0.000 0.240 620 I C 2.620 178.708 176.117 -0.048 0.000 1.078 620 I CA 1.724 62.981 61.300 -0.072 0.000 1.343 620 I CB -0.256 37.693 38.000 -0.085 0.000 1.046 620 I HN 0.260 nan 8.210 nan 0.000 0.405 621 R N 1.371 121.848 120.500 -0.039 0.000 2.127 621 R HA -0.162 4.179 4.340 0.001 0.000 0.238 621 R C 1.834 178.119 176.300 -0.025 0.000 1.134 621 R CA 1.584 57.668 56.100 -0.028 0.000 0.975 621 R CB -0.291 29.996 30.300 -0.022 0.000 0.865 621 R HN 0.410 nan 8.270 nan 0.000 0.447 622 E N -0.429 119.755 120.200 -0.027 0.000 2.442 622 E HA 0.038 4.388 4.350 0.001 0.000 0.195 622 E C -0.195 176.390 176.600 -0.025 0.000 1.030 622 E CA -0.028 56.357 56.400 -0.024 0.000 0.869 622 E CB 0.349 30.034 29.700 -0.024 0.000 0.857 622 E HN 0.132 nan 8.360 nan 0.000 0.505 623 S N 0.732 116.414 115.700 -0.030 0.000 2.533 623 S HA -0.006 4.465 4.470 0.001 0.000 0.282 623 S C 1.205 175.791 174.600 -0.023 0.000 1.304 623 S CA -0.021 58.161 58.200 -0.030 0.000 1.063 623 S CB 0.797 63.974 63.200 -0.039 0.000 0.881 623 S HN 0.251 nan 8.310 nan 0.000 0.493 624 T N 1.794 116.337 114.554 -0.020 0.000 3.081 624 T HA 0.223 4.573 4.350 0.001 0.000 0.250 624 T C 0.959 175.651 174.700 -0.013 0.000 1.100 624 T CA 0.075 62.166 62.100 -0.015 0.000 1.038 624 T CB -0.141 68.719 68.868 -0.013 0.000 0.962 624 T HN 0.705 nan 8.240 nan 0.000 0.516 625 E N 0.580 120.771 120.200 -0.016 0.000 2.435 625 E HA 0.260 4.610 4.350 0.001 0.000 0.195 625 E C 0.079 176.673 176.600 -0.010 0.000 1.029 625 E CA 0.167 56.559 56.400 -0.013 0.000 0.865 625 E CB 0.089 29.778 29.700 -0.018 0.000 0.833 625 E HN 0.512 nan 8.360 nan 0.000 0.510 626 L N 2.116 123.331 121.223 -0.013 0.000 2.325 626 L HA 0.339 4.679 4.340 0.001 0.000 0.278 626 L C -2.181 174.687 176.870 -0.005 0.000 1.023 626 L CA -2.407 52.427 54.840 -0.010 0.000 0.811 626 L CB 1.282 43.330 42.059 -0.018 0.000 1.249 626 L HN -0.164 nan 8.230 nan 0.000 0.431 627 P HA 0.065 nan 4.420 nan 0.000 0.268 627 P C -0.082 177.218 177.300 0.000 0.000 1.485 627 P CA -0.316 62.786 63.100 0.004 0.000 1.102 627 P CB 0.840 32.547 31.700 0.012 0.000 1.501 628 Q N 1.415 121.211 119.800 -0.006 0.000 2.181 628 Q HA -0.150 4.191 4.340 0.001 0.000 0.205 628 Q C 0.804 176.797 176.000 -0.011 0.000 0.980 628 Q CA 1.592 57.389 55.803 -0.010 0.000 0.862 628 Q CB -0.192 28.538 28.738 -0.013 0.000 0.905 628 Q HN 0.503 nan 8.270 nan 0.000 0.429 629 D N 0.423 120.817 120.400 -0.009 0.000 2.264 629 D HA -0.080 4.561 4.640 0.001 0.000 0.208 629 D C 0.987 177.284 176.300 -0.004 0.000 0.966 629 D CA 0.914 54.907 54.000 -0.013 0.000 0.864 629 D CB 0.091 40.884 40.800 -0.013 0.000 0.933 629 D HN 0.322 nan 8.370 nan 0.000 0.499 630 K N -0.086 120.318 120.400 0.007 0.000 2.358 630 K HA 0.190 4.511 4.320 0.001 0.000 0.197 630 K C -0.158 176.460 176.600 0.030 0.000 1.025 630 K CA 0.017 56.318 56.287 0.024 0.000 1.104 630 K CB 1.856 34.374 32.500 0.030 0.000 0.855 630 K HN -0.095 nan 8.250 nan 0.000 0.531 631 V N 2.730 122.652 119.914 0.014 0.000 2.409 631 V HA 0.375 4.496 4.120 0.001 0.000 0.291 631 V C -0.344 175.749 176.094 -0.002 0.000 1.020 631 V CA -0.767 61.539 62.300 0.010 0.000 0.848 631 V CB 1.430 33.253 31.823 0.000 0.000 0.990 631 V HN 0.107 nan 8.190 nan 0.000 0.430 632 I N 5.591 126.162 120.570 0.002 0.000 2.412 632 I HA 0.474 4.645 4.170 0.001 0.000 0.296 632 I C -0.529 175.581 176.117 -0.012 0.000 0.987 632 I CA -0.507 60.784 61.300 -0.015 0.000 1.180 632 I CB 1.778 39.761 38.000 -0.028 0.000 1.340 632 I HN 0.343 nan 8.210 nan 0.000 0.455 633 L N 5.072 126.286 121.223 -0.016 0.000 2.307 633 L HA 0.519 4.860 4.340 0.001 0.000 0.284 633 L C -0.010 176.861 176.870 0.001 0.000 1.023 633 L CA -0.272 54.563 54.840 -0.008 0.000 0.810 633 L CB 1.670 43.722 42.059 -0.011 0.000 1.231 633 L HN 0.564 nan 8.230 nan 0.000 0.423 634 S N 3.825 119.531 115.700 0.010 0.000 2.536 634 S HA 0.697 5.167 4.470 0.001 0.000 0.298 634 S C -0.947 173.671 174.600 0.029 0.000 1.083 634 S CA -0.631 57.580 58.200 0.018 0.000 0.995 634 S CB 1.791 65.000 63.200 0.015 0.000 1.058 634 S HN 0.556 nan 8.310 nan 0.000 0.488 635 I N 2.599 123.188 120.570 0.033 0.000 2.465 635 I HA 0.434 4.604 4.170 0.001 0.000 0.291 635 I C -1.288 174.849 176.117 0.034 0.000 1.014 635 I CA -0.664 60.658 61.300 0.037 0.000 1.093 635 I CB 1.611 39.631 38.000 0.033 0.000 1.267 635 I HN 0.638 nan 8.210 nan 0.000 0.431 636 D N 5.395 125.818 120.400 0.039 0.000 2.393 636 D HA 0.308 4.949 4.640 0.001 0.000 0.232 636 D C -0.780 175.529 176.300 0.014 0.000 1.192 636 D CA 0.578 54.599 54.000 0.034 0.000 0.882 636 D CB 0.630 41.465 40.800 0.058 0.000 1.038 636 D HN 0.520 nan 8.370 nan 0.000 0.499 637 T N 2.642 117.197 114.554 0.002 0.000 2.932 637 T HA 0.243 4.593 4.350 0.001 0.000 0.318 637 T C -0.269 174.431 174.700 0.000 0.000 1.265 637 T CA -0.669 61.389 62.100 -0.071 0.000 1.036 637 T CB 0.403 69.225 68.868 -0.077 0.000 1.209 637 T HN 0.284 nan 8.240 nan 0.000 0.484 638 Y N 1.720 122.067 120.300 0.078 0.000 2.467 638 Y HA 0.572 5.123 4.550 0.001 0.000 0.250 638 Y C 0.587 176.539 175.900 0.085 0.000 1.155 638 Y CA -0.821 57.320 58.100 0.070 0.000 1.249 638 Y CB 0.049 38.582 38.460 0.122 0.000 1.146 638 Y HN 0.236 nan 8.280 nan 0.000 0.524 639 R N 1.208 121.698 120.500 -0.018 0.000 2.255 639 R HA 0.244 4.585 4.340 0.001 0.000 0.326 639 R C 1.021 177.337 176.300 0.027 0.000 0.986 639 R CA 0.387 56.503 56.100 0.026 0.000 0.847 639 R CB 1.584 31.841 30.300 -0.071 0.000 1.111 639 R HN 0.430 nan 8.270 nan 0.000 0.452 640 S N 2.023 117.746 115.700 0.040 0.000 2.382 640 S HA -0.215 4.256 4.470 0.001 0.000 0.228 640 S C 1.595 176.205 174.600 0.016 0.000 1.027 640 S CA 1.449 59.662 58.200 0.021 0.000 0.991 640 S CB -0.145 63.058 63.200 0.006 0.000 0.823 640 S HN 0.610 nan 8.310 nan 0.000 0.469 641 N N 1.485 120.193 118.700 0.013 0.000 2.188 641 N HA -0.019 4.721 4.740 0.001 0.000 0.184 641 N C 1.560 177.074 175.510 0.006 0.000 1.018 641 N CA 1.317 54.373 53.050 0.009 0.000 0.858 641 N CB -0.628 37.865 38.487 0.010 0.000 0.989 641 N HN 0.344 nan 8.380 nan 0.000 0.426 642 V N 0.851 120.763 119.914 -0.003 0.000 2.295 642 V HA -0.186 3.935 4.120 0.001 0.000 0.246 642 V C 2.435 178.533 176.094 0.006 0.000 1.049 642 V CA 1.804 64.099 62.300 -0.008 0.000 1.024 642 V CB -1.258 30.544 31.823 -0.035 0.000 0.648 642 V HN 0.406 nan 8.190 nan 0.000 0.447 643 A N -0.164 122.666 122.820 0.016 0.000 1.865 643 A HA -0.315 4.006 4.320 0.001 0.000 0.217 643 A C 2.360 179.962 177.584 0.031 0.000 1.191 643 A CA 2.428 54.486 52.037 0.036 0.000 0.623 643 A CB -0.591 18.442 19.000 0.056 0.000 0.826 643 A HN 0.512 nan 8.150 nan 0.000 0.444 644 K N -0.813 119.600 120.400 0.023 0.000 2.074 644 K HA -0.206 4.114 4.320 0.001 0.000 0.209 644 K C 1.960 178.570 176.600 0.016 0.000 1.048 644 K CA 1.660 57.959 56.287 0.019 0.000 0.926 644 K CB -0.111 32.397 32.500 0.014 0.000 0.713 644 K HN 0.416 nan 8.250 nan 0.000 0.444 645 E N 0.108 120.315 120.200 0.013 0.000 2.072 645 E HA -0.156 4.195 4.350 0.001 0.000 0.191 645 E C 1.927 178.534 176.600 0.011 0.000 0.985 645 E CA 1.153 57.559 56.400 0.010 0.000 0.801 645 E CB -0.281 29.422 29.700 0.006 0.000 0.750 645 E HN 0.404 nan 8.360 nan 0.000 0.452 646 A N 1.153 123.982 122.820 0.015 0.000 1.902 646 A HA -0.162 4.159 4.320 0.001 0.000 0.217 646 A C 2.353 179.949 177.584 0.019 0.000 1.181 646 A CA 1.234 53.282 52.037 0.017 0.000 0.623 646 A CB -0.710 18.304 19.000 0.022 0.000 0.818 646 A HN 0.190 nan 8.150 nan 0.000 0.443 647 I N -0.380 120.205 120.570 0.026 0.000 2.286 647 I HA -0.281 3.890 4.170 0.001 0.000 0.248 647 I C 2.381 178.511 176.117 0.023 0.000 1.115 647 I CA 1.510 62.828 61.300 0.030 0.000 1.392 647 I CB -0.179 37.843 38.000 0.037 0.000 1.065 647 I HN 0.279 nan 8.210 nan 0.000 0.418 648 K N 0.231 120.641 120.400 0.017 0.000 2.148 648 K HA -0.099 4.222 4.320 0.001 0.000 0.204 648 K C 1.718 178.323 176.600 0.008 0.000 1.050 648 K CA 1.576 57.871 56.287 0.012 0.000 0.942 648 K CB -0.083 32.422 32.500 0.008 0.000 0.724 648 K HN 0.383 nan 8.250 nan 0.000 0.446 649 V N -3.142 116.775 119.914 0.006 0.000 3.596 649 V HA 0.364 4.484 4.120 0.001 0.000 0.289 649 V C 0.765 176.859 176.094 0.000 0.000 1.336 649 V CA 0.351 62.651 62.300 0.001 0.000 1.137 649 V CB -0.073 31.748 31.823 -0.003 0.000 0.966 649 V HN 0.366 nan 8.190 nan 0.000 0.428 650 G N -0.391 108.413 108.800 0.006 0.000 2.145 650 G HA2 -0.170 3.790 3.960 0.001 0.000 0.176 650 G HA3 -0.170 3.790 3.960 0.001 0.000 0.176 650 G C -0.057 174.845 174.900 0.003 0.000 1.013 650 G CA -0.013 45.090 45.100 0.005 0.000 0.689 650 G HN 0.780 nan 8.290 nan 0.000 0.506 651 V N 0.137 120.057 119.914 0.009 0.000 2.924 651 V HA 0.393 4.514 4.120 0.001 0.000 0.305 651 V C 1.046 177.148 176.094 0.013 0.000 1.073 651 V CA 0.880 63.187 62.300 0.011 0.000 1.098 651 V CB 1.193 33.028 31.823 0.020 0.000 1.000 651 V HN 0.332 nan 8.190 nan 0.000 0.484 652 D N 3.381 123.785 120.400 0.007 0.000 2.431 652 D HA 0.268 4.909 4.640 0.001 0.000 0.227 652 D C 0.063 176.374 176.300 0.019 0.000 1.030 652 D CA 0.726 54.726 54.000 -0.001 0.000 0.897 652 D CB 0.866 41.648 40.800 -0.030 0.000 1.058 652 D HN 0.402 nan 8.370 nan 0.000 0.500 653 I N 2.088 122.673 120.570 0.026 0.000 2.498 653 I HA 0.209 4.379 4.170 0.001 0.000 0.290 653 I C -0.738 175.415 176.117 0.060 0.000 1.032 653 I CA -0.744 60.581 61.300 0.042 0.000 1.073 653 I CB 2.866 40.873 38.000 0.012 0.000 1.251 653 I HN -0.292 nan 8.210 nan 0.000 0.426 654 I N 4.622 125.257 120.570 0.108 0.000 2.304 654 I HA 0.229 4.400 4.170 0.001 0.000 0.291 654 I C -0.178 175.964 176.117 0.042 0.000 1.018 654 I CA -0.322 61.055 61.300 0.128 0.000 1.260 654 I CB 0.853 39.009 38.000 0.261 0.000 1.390 654 I HN 0.549 nan 8.210 nan 0.000 0.475 655 N N 5.197 123.895 118.700 -0.003 0.000 2.546 655 N HA 0.135 4.876 4.740 0.001 0.000 0.238 655 N C -0.990 174.472 175.510 -0.079 0.000 0.984 655 N CA -0.239 52.764 53.050 -0.080 0.000 0.935 655 N CB 0.613 39.076 38.487 -0.040 0.000 1.122 655 N HN 0.406 nan 8.380 nan 0.000 0.510 656 D N 3.484 123.778 120.400 -0.177 0.000 2.454 656 D HA 0.125 4.765 4.640 0.001 0.000 0.225 656 D C 1.270 177.443 176.300 -0.213 0.000 1.081 656 D CA -0.689 53.250 54.000 -0.102 0.000 0.864 656 D CB 0.447 41.268 40.800 0.035 0.000 1.040 656 D HN 0.558 nan 8.370 nan 0.000 0.517 657 I N 1.596 122.038 120.570 -0.215 0.000 2.850 657 I HA -0.053 4.117 4.170 0.001 0.000 0.266 657 I C 1.483 177.255 176.117 -0.575 0.000 1.257 657 I CA 1.077 62.109 61.300 -0.445 0.000 1.465 657 I CB -0.591 37.076 38.000 -0.555 0.000 1.091 657 I HN 0.261 nan 8.210 nan 0.000 0.467 658 S N 0.226 115.580 115.700 -0.576 0.000 2.524 658 S HA 0.391 4.862 4.470 0.001 0.000 0.215 658 S C 1.682 176.013 174.600 -0.448 0.000 0.986 658 S CA 0.084 57.774 58.200 -0.850 0.000 0.911 658 S CB -0.562 61.549 63.200 -1.816 0.000 0.805 658 S HN 0.906 nan 8.310 nan 0.000 0.501 659 G N 1.077 109.743 108.800 -0.224 0.000 2.323 659 G HA2 0.098 4.059 3.960 0.001 0.000 0.292 659 G HA3 0.098 4.059 3.960 0.001 0.000 0.292 659 G C 1.114 176.069 174.900 0.092 0.000 1.040 659 G CA 0.404 45.526 45.100 0.035 0.000 0.942 659 G HN 1.840 nan 8.290 nan 0.000 0.506 660 G N -1.726 107.015 108.800 -0.099 0.000 2.176 660 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 660 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 660 G C 1.272 175.949 174.900 -0.371 0.000 0.979 660 G CA 0.868 45.664 45.100 -0.508 0.000 0.641 660 G HN 1.250 nan 8.290 nan 0.000 0.530 661 L N -0.628 120.435 121.223 -0.266 0.000 2.201 661 L HA 0.149 4.490 4.340 0.001 0.000 0.212 661 L C 2.421 179.345 176.870 0.091 0.000 1.105 661 L CA 0.985 55.749 54.840 -0.125 0.000 0.775 661 L CB -0.360 41.614 42.059 -0.140 0.000 0.913 661 L HN 0.240 nan 8.230 nan 0.000 0.440 662 F N -1.433 118.437 119.950 -0.134 0.000 2.619 662 F HA 0.156 4.683 4.527 0.001 0.000 0.293 662 F C 0.834 176.606 175.800 -0.046 0.000 1.119 662 F CA -0.118 57.801 58.000 -0.134 0.000 1.445 662 F CB -0.140 38.678 39.000 -0.304 0.000 1.119 662 F HN -0.059 nan 8.300 nan 0.000 0.573 663 D N -0.512 119.959 120.400 0.120 0.000 2.575 663 D HA 0.118 4.759 4.640 0.001 0.000 0.250 663 D C 0.769 177.012 176.300 -0.093 0.000 1.279 663 D CA 0.098 54.126 54.000 0.046 0.000 0.925 663 D CB 1.584 42.440 40.800 0.092 0.000 1.261 663 D HN 0.017 nan 8.370 nan 0.000 0.567 664 S N 2.837 118.491 115.700 -0.075 0.000 2.547 664 S HA -0.140 4.331 4.470 0.001 0.000 0.235 664 S C 1.229 175.768 174.600 -0.102 0.000 0.980 664 S CA 0.489 58.621 58.200 -0.112 0.000 0.941 664 S CB 0.008 63.181 63.200 -0.045 0.000 0.763 664 S HN 0.418 nan 8.310 nan 0.000 0.532 665 N N 0.231 118.886 118.700 -0.075 0.000 2.254 665 N HA 0.187 4.928 4.740 0.001 0.000 0.190 665 N C 1.276 176.749 175.510 -0.062 0.000 1.107 665 N CA 0.244 53.267 53.050 -0.045 0.000 0.869 665 N CB -0.258 38.219 38.487 -0.016 0.000 0.983 665 N HN 0.320 nan 8.380 nan 0.000 0.487 666 M N -0.210 119.312 119.600 -0.131 0.000 2.065 666 M HA -0.036 4.445 4.480 0.001 0.000 0.259 666 M C 0.866 177.106 176.300 -0.101 0.000 1.069 666 M CA 1.613 56.832 55.300 -0.134 0.000 1.110 666 M CB -0.644 31.844 32.600 -0.186 0.000 1.328 666 M HN 0.082 nan 8.290 nan 0.000 0.405 667 F N 0.398 120.247 119.950 -0.169 0.000 2.126 667 F HA -0.060 4.467 4.527 0.001 0.000 0.299 667 F C 2.570 178.265 175.800 -0.175 0.000 1.096 667 F CA 1.053 58.912 58.000 -0.234 0.000 1.255 667 F CB -1.938 36.956 39.000 -0.176 0.000 0.997 667 F HN 0.296 nan 8.300 nan 0.000 0.479 668 A N -0.062 122.804 122.820 0.077 0.000 1.933 668 A HA -0.122 4.199 4.320 0.001 0.000 0.218 668 A C 2.478 180.060 177.584 -0.003 0.000 1.175 668 A CA 1.867 53.915 52.037 0.019 0.000 0.628 668 A CB -1.204 17.803 19.000 0.012 0.000 0.814 668 A HN 0.178 nan 8.150 nan 0.000 0.444 669 V N 0.620 120.530 119.914 -0.007 0.000 2.295 669 V HA -0.254 3.867 4.120 0.001 0.000 0.246 669 V C 2.443 178.529 176.094 -0.013 0.000 1.049 669 V CA 1.855 64.151 62.300 -0.007 0.000 1.024 669 V CB -0.659 31.162 31.823 -0.003 0.000 0.648 669 V HN 0.524 nan 8.190 nan 0.000 0.447 670 I N 0.735 121.275 120.570 -0.050 0.000 2.226 670 I HA -0.206 3.965 4.170 0.001 0.000 0.245 670 I C 2.717 178.803 176.117 -0.051 0.000 1.100 670 I CA 1.920 63.177 61.300 -0.071 0.000 1.374 670 I CB -1.802 36.057 38.000 -0.235 0.000 1.057 670 I HN 0.310 nan 8.210 nan 0.000 0.413 671 A N 0.496 123.275 122.820 -0.069 0.000 1.940 671 A HA -0.203 4.118 4.320 0.001 0.000 0.219 671 A C 2.143 179.711 177.584 -0.027 0.000 1.176 671 A CA 1.454 53.447 52.037 -0.073 0.000 0.631 671 A CB -0.687 18.265 19.000 -0.082 0.000 0.814 671 A HN 0.507 nan 8.150 nan 0.000 0.446 672 E N -0.065 120.130 120.200 -0.008 0.000 2.478 672 E HA -0.031 4.319 4.350 0.001 0.000 0.198 672 E C -0.382 176.241 176.600 0.038 0.000 1.046 672 E CA 0.194 56.600 56.400 0.011 0.000 0.870 672 E CB -0.000 29.704 29.700 0.008 0.000 0.818 672 E HN 0.488 nan 8.360 nan 0.000 0.527 673 N N 0.737 119.471 118.700 0.055 0.000 2.791 673 N HA 0.087 4.828 4.740 0.001 0.000 0.265 673 N C -2.278 173.327 175.510 0.159 0.000 1.580 673 N CA -0.926 52.181 53.050 0.096 0.000 0.809 673 N CB 1.361 39.895 38.487 0.079 0.000 1.178 673 N HN 0.009 nan 8.380 nan 0.000 0.499 674 P HA -0.087 nan 4.420 nan 0.000 0.223 674 P C 0.356 177.993 177.300 0.562 0.000 1.144 674 P CA 1.266 64.616 63.100 0.417 0.000 0.783 674 P CB 0.499 32.487 31.700 0.479 0.000 0.771 675 E N -1.325 119.097 120.200 0.371 0.000 2.481 675 E HA 0.137 4.488 4.350 0.001 0.000 0.198 675 E C 0.395 177.083 176.600 0.148 0.000 1.027 675 E CA -0.325 56.233 56.400 0.264 0.000 0.900 675 E CB -0.132 29.699 29.700 0.217 0.000 0.993 675 E HN 0.191 nan 8.360 nan 0.000 0.482 676 I N 0.723 121.394 120.570 0.168 0.000 2.519 676 I HA 0.018 4.189 4.170 0.001 0.000 0.287 676 I C -0.195 176.018 176.117 0.161 0.000 1.047 676 I CA -0.397 60.980 61.300 0.129 0.000 1.381 676 I CB 0.834 38.903 38.000 0.116 0.000 1.417 676 I HN 0.113 nan 8.210 nan 0.000 0.540 677 C N 7.731 127.110 119.300 0.132 0.000 2.350 677 C HA 0.477 4.937 4.460 0.001 0.000 0.348 677 C C -0.736 174.375 174.990 0.202 0.000 1.260 677 C CA -0.443 58.667 59.018 0.153 0.000 1.966 677 C CB -0.166 27.627 27.740 0.087 0.000 2.380 677 C HN 0.664 nan 8.230 nan 0.000 0.535 678 Y N 5.757 126.097 120.300 0.067 0.000 2.350 678 Y HA 0.675 5.225 4.550 0.001 0.000 0.338 678 Y C -0.448 175.485 175.900 0.055 0.000 0.961 678 Y CA -1.147 56.991 58.100 0.063 0.000 1.100 678 Y CB 0.913 39.418 38.460 0.076 0.000 1.179 678 Y HN 0.673 nan 8.280 nan 0.000 0.454 679 I N 7.854 128.124 120.570 -0.501 0.000 2.297 679 I HA 0.233 4.404 4.170 0.001 0.000 0.291 679 I C -0.602 175.074 176.117 -0.735 0.000 1.033 679 I CA -0.465 60.575 61.300 -0.433 0.000 1.253 679 I CB 1.034 38.895 38.000 -0.232 0.000 1.396 679 I HN 0.506 nan 8.210 nan 0.000 0.476 680 L N 6.654 127.617 121.223 -0.432 0.000 2.268 680 L HA 0.351 4.692 4.340 0.001 0.000 0.289 680 L C 0.115 176.909 176.870 -0.127 0.000 1.064 680 L CA 0.176 54.879 54.840 -0.228 0.000 0.824 680 L CB 0.855 42.962 42.059 0.080 0.000 1.202 680 L HN 0.575 nan 8.230 nan 0.000 0.433 681 S N 3.756 119.354 115.700 -0.170 0.000 2.565 681 S HA 0.295 4.766 4.470 0.001 0.000 0.290 681 S C -0.552 173.986 174.600 -0.102 0.000 1.150 681 S CA -0.604 57.509 58.200 -0.145 0.000 1.058 681 S CB 0.746 63.796 63.200 -0.251 0.000 1.032 681 S HN 0.680 nan 8.310 nan 0.000 0.510 682 H N 2.446 121.451 119.070 -0.109 0.000 2.646 682 H HA 0.455 5.011 4.556 0.001 0.000 0.325 682 H C -0.191 175.092 175.328 -0.074 0.000 1.075 682 H CA 0.561 56.573 56.048 -0.060 0.000 1.421 682 H CB 1.000 30.755 29.762 -0.012 0.000 1.461 682 H HN 0.631 nan 8.280 nan 0.000 0.525 683 T N 4.065 118.200 114.554 -0.699 0.000 2.731 683 T HA 0.528 4.878 4.350 0.001 0.000 0.300 683 T C -1.172 173.254 174.700 -0.456 0.000 1.283 683 T CA -0.740 61.098 62.100 -0.437 0.000 1.005 683 T CB 1.322 70.058 68.868 -0.220 0.000 1.420 683 T HN 0.766 nan 8.240 nan 0.000 0.503 684 R N -0.084 120.331 120.500 -0.142 0.000 2.771 684 R HA 0.642 4.982 4.340 0.001 0.000 0.274 684 R C 0.590 176.904 176.300 0.024 0.000 0.987 684 R CA -0.206 55.852 56.100 -0.070 0.000 0.908 684 R CB 1.560 31.820 30.300 -0.066 0.000 1.213 684 R HN 1.115 nan 8.270 nan 0.000 0.468 685 G N 1.690 110.511 108.800 0.035 0.000 2.596 685 G HA2 -0.360 3.600 3.960 0.001 0.000 0.295 685 G HA3 -0.360 3.600 3.960 0.001 0.000 0.295 685 G C -0.630 174.348 174.900 0.131 0.000 1.240 685 G CA 0.893 46.024 45.100 0.052 0.000 0.985 685 G HN 0.780 nan 8.290 nan 0.000 0.555 686 D N -1.801 118.620 120.400 0.034 0.000 2.758 686 D HA 0.599 5.240 4.640 0.001 0.000 0.279 686 D C 1.476 177.771 176.300 -0.009 0.000 1.111 686 D CA -0.338 53.613 54.000 -0.082 0.000 1.109 686 D CB 0.057 40.568 40.800 -0.481 0.000 1.428 686 D HN 0.427 nan 8.370 nan 0.000 0.586 687 I N -0.002 120.515 120.570 -0.088 0.000 2.361 687 I HA -0.223 3.947 4.170 0.001 0.000 0.251 687 I C 2.031 178.154 176.117 0.010 0.000 1.133 687 I CA 1.884 63.209 61.300 0.042 0.000 1.413 687 I CB -0.249 37.786 38.000 0.058 0.000 1.073 687 I HN 0.480 nan 8.210 nan 0.000 0.424 688 S N -1.295 114.380 115.700 -0.042 0.000 2.501 688 S HA -0.045 4.425 4.470 0.001 0.000 0.220 688 S C 1.747 176.335 174.600 -0.019 0.000 0.997 688 S CA 0.816 58.999 58.200 -0.028 0.000 0.919 688 S CB -0.473 62.702 63.200 -0.042 0.000 0.778 688 S HN 0.552 nan 8.310 nan 0.000 0.523 689 T N -0.126 114.416 114.554 -0.019 0.000 2.971 689 T HA 0.232 4.583 4.350 0.001 0.000 0.252 689 T C 1.898 176.596 174.700 -0.002 0.000 1.022 689 T CA 0.322 62.415 62.100 -0.012 0.000 0.980 689 T CB -0.537 68.320 68.868 -0.019 0.000 1.044 689 T HN 0.484 nan 8.240 nan 0.000 0.501 690 M N 1.650 121.262 119.600 0.019 0.000 2.195 690 M HA -0.078 4.402 4.480 0.001 0.000 0.260 690 M C 1.642 177.940 176.300 -0.003 0.000 1.066 690 M CA 1.781 57.098 55.300 0.028 0.000 1.089 690 M CB -1.166 31.495 32.600 0.101 0.000 1.377 690 M HN -0.011 nan 8.290 nan 0.000 0.411 691 N N 0.964 119.664 118.700 0.000 0.000 2.272 691 N HA -0.116 4.625 4.740 0.001 0.000 0.185 691 N C 1.741 177.241 175.510 -0.017 0.000 1.014 691 N CA 1.125 54.172 53.050 -0.006 0.000 0.870 691 N CB -0.452 38.036 38.487 0.003 0.000 0.975 691 N HN 0.525 nan 8.380 nan 0.000 0.433 692 R N 0.178 120.666 120.500 -0.020 0.000 2.275 692 R HA 0.163 4.504 4.340 0.001 0.000 0.199 692 R C 0.553 176.821 176.300 -0.053 0.000 0.989 692 R CA 0.310 56.408 56.100 -0.005 0.000 1.016 692 R CB 0.195 30.505 30.300 0.016 0.000 0.918 692 R HN 0.195 nan 8.270 nan 0.000 0.473 693 L N 0.098 121.198 121.223 -0.204 0.000 2.910 693 L HA 0.346 4.687 4.340 0.001 0.000 0.252 693 L C 0.490 176.837 176.870 -0.872 0.000 1.195 693 L CA -0.342 54.158 54.840 -0.567 0.000 1.003 693 L CB 1.067 42.950 42.059 -0.294 0.000 1.328 693 L HN -0.001 nan 8.230 nan 0.000 0.540 694 A N 0.807 123.316 122.820 -0.517 0.000 3.117 694 A HA 0.177 4.498 4.320 0.001 0.000 0.255 694 A C 0.087 177.504 177.584 -0.277 0.000 1.583 694 A CA -0.214 51.663 52.037 -0.267 0.000 1.234 694 A CB -1.070 17.909 19.000 -0.035 0.000 1.076 694 A HN 0.513 nan 8.150 nan 0.000 0.653 695 H N -2.572 116.258 119.070 -0.399 0.000 2.823 695 H HA 0.456 5.013 4.556 0.001 0.000 0.332 695 H C -1.493 173.529 175.328 -0.510 0.000 0.980 695 H CA -0.690 55.185 56.048 -0.289 0.000 1.286 695 H CB 0.600 30.246 29.762 -0.194 0.000 1.541 695 H HN 0.284 nan 8.280 nan 0.000 0.521 696 Y N 1.682 121.958 120.300 -0.039 0.000 2.682 696 Y HA 0.104 4.655 4.550 0.001 0.000 0.251 696 Y C 1.286 177.029 175.900 -0.262 0.000 1.172 696 Y CA -0.287 57.710 58.100 -0.171 0.000 1.186 696 Y CB 0.741 39.069 38.460 -0.219 0.000 1.216 696 Y HN 0.601 nan 8.280 nan 0.000 0.540 697 E N 0.569 120.732 120.200 -0.062 0.000 2.077 697 E HA -0.155 4.196 4.350 0.001 0.000 0.193 697 E C 0.704 177.234 176.600 -0.116 0.000 0.989 697 E CA 0.856 57.214 56.400 -0.071 0.000 0.800 697 E CB 0.040 29.724 29.700 -0.027 0.000 0.746 697 E HN 0.226 nan 8.360 nan 0.000 0.452 698 N N -0.062 118.556 118.700 -0.136 0.000 2.473 698 N HA 0.116 4.857 4.740 0.001 0.000 0.291 698 N C -1.297 174.106 175.510 -0.179 0.000 1.083 698 N CA -0.304 52.706 53.050 -0.067 0.000 0.951 698 N CB 0.549 39.017 38.487 -0.031 0.000 1.164 698 N HN -0.138 nan 8.380 nan 0.000 0.480 699 F N 2.071 122.026 119.950 0.008 0.000 2.361 699 F HA 0.354 4.881 4.527 0.001 0.000 0.364 699 F C 1.371 177.175 175.800 0.006 0.000 1.120 699 F CA -0.601 57.402 58.000 0.006 0.000 1.102 699 F CB 1.342 40.332 39.000 -0.017 0.000 1.183 699 F HN 0.608 nan 8.300 nan 0.000 0.476 700 A N 4.004 126.901 122.820 0.128 0.000 1.873 700 A HA -0.151 4.169 4.320 0.001 0.000 0.218 700 A C 1.832 179.478 177.584 0.103 0.000 1.193 700 A CA 1.570 53.664 52.037 0.094 0.000 0.629 700 A CB -0.465 18.582 19.000 0.078 0.000 0.826 700 A HN 0.670 nan 8.150 nan 0.000 0.447 701 L N -0.188 121.105 121.223 0.118 0.000 2.611 701 L HA 0.068 4.409 4.340 0.001 0.000 0.229 701 L C 2.361 179.272 176.870 0.068 0.000 1.137 701 L CA 0.981 55.874 54.840 0.089 0.000 0.901 701 L CB -1.439 40.671 42.059 0.085 0.000 1.098 701 L HN 0.520 nan 8.230 nan 0.000 0.456 702 G N 0.840 109.702 108.800 0.102 0.000 2.606 702 G HA2 -0.364 3.597 3.960 0.001 0.000 0.221 702 G HA3 -0.364 3.597 3.960 0.001 0.000 0.221 702 G C 1.102 175.998 174.900 -0.006 0.000 1.152 702 G CA 1.223 46.344 45.100 0.034 0.000 0.765 702 G HN 0.320 nan 8.290 nan 0.000 0.595 703 D N 0.120 120.534 120.400 0.023 0.000 2.117 703 D HA -0.030 4.611 4.640 0.001 0.000 0.197 703 D C 2.845 179.158 176.300 0.021 0.000 0.987 703 D CA 1.218 55.228 54.000 0.016 0.000 0.829 703 D CB -0.336 40.480 40.800 0.026 0.000 0.961 703 D HN 0.285 nan 8.370 nan 0.000 0.460 704 S N -0.184 115.538 115.700 0.037 0.000 2.423 704 S HA -0.012 4.459 4.470 0.001 0.000 0.231 704 S C 0.818 175.457 174.600 0.065 0.000 1.014 704 S CA 0.077 58.311 58.200 0.056 0.000 0.965 704 S CB 0.098 63.344 63.200 0.078 0.000 0.785 704 S HN 0.177 nan 8.310 nan 0.000 0.495 705 I N 2.960 123.551 120.570 0.035 0.000 2.587 705 I HA 0.064 4.234 4.170 0.001 0.000 0.284 705 I C 1.226 177.359 176.117 0.026 0.000 1.134 705 I CA 0.334 61.655 61.300 0.035 0.000 1.410 705 I CB 0.425 38.378 38.000 -0.078 0.000 1.392 705 I HN 0.229 nan 8.210 nan 0.000 0.545 706 Q N 4.427 124.271 119.800 0.072 0.000 2.165 706 Q HA 0.134 4.475 4.340 0.001 0.000 0.197 706 Q C 0.392 176.388 176.000 -0.006 0.000 0.952 706 Q CA 0.823 56.651 55.803 0.043 0.000 0.848 706 Q CB 0.581 29.366 28.738 0.078 0.000 0.931 706 Q HN 0.659 nan 8.270 nan 0.000 0.470 707 Q N -0.306 119.492 119.800 -0.003 0.000 2.352 707 Q HA 0.257 4.598 4.340 0.001 0.000 0.270 707 Q C -1.606 174.226 176.000 -0.279 0.000 1.006 707 Q CA -0.149 55.533 55.803 -0.202 0.000 0.880 707 Q CB 2.102 30.713 28.738 -0.211 0.000 1.392 707 Q HN -0.004 nan 8.270 nan 0.000 0.401 708 E N 2.146 122.061 120.200 -0.475 0.000 2.238 708 E HA 0.590 4.941 4.350 0.001 0.000 0.267 708 E C -1.345 174.946 176.600 -0.514 0.000 0.887 708 E CA -0.555 55.670 56.400 -0.293 0.000 0.769 708 E CB 1.831 31.504 29.700 -0.044 0.000 1.187 708 E HN 0.273 nan 8.360 nan 0.000 0.416 709 F N 0.553 120.548 119.950 0.075 0.000 2.569 709 F HA 0.414 4.941 4.527 0.001 0.000 0.312 709 F C -0.547 175.326 175.800 0.121 0.000 1.109 709 F CA -1.042 57.010 58.000 0.087 0.000 0.919 709 F CB 1.647 40.694 39.000 0.079 0.000 1.211 709 F HN 0.111 nan 8.300 nan 0.000 0.446 710 V N 2.750 122.840 119.914 0.293 0.000 2.448 710 V HA 0.335 4.455 4.120 0.001 0.000 0.295 710 V C -0.071 176.155 176.094 0.220 0.000 1.025 710 V CA -0.911 61.510 62.300 0.202 0.000 0.859 710 V CB 1.126 33.049 31.823 0.166 0.000 0.988 710 V HN 0.885 nan 8.190 nan 0.000 0.431 711 H N 5.331 124.476 119.070 0.124 0.000 2.626 711 H HA -0.167 4.390 4.556 0.001 0.000 0.317 711 H C 0.973 176.352 175.328 0.085 0.000 1.140 711 H CA 0.705 56.802 56.048 0.082 0.000 1.134 711 H CB -0.993 28.801 29.762 0.054 0.000 1.486 711 H HN 0.956 nan 8.280 nan 0.000 0.417 712 N N -1.643 117.156 118.700 0.164 0.000 2.713 712 N HA -0.149 4.591 4.740 0.001 0.000 0.251 712 N C -0.404 175.217 175.510 0.184 0.000 1.117 712 N CA 1.714 54.821 53.050 0.095 0.000 0.770 712 N CB -1.044 37.453 38.487 0.018 0.000 1.137 712 N HN 0.520 nan 8.380 nan 0.000 0.566 713 T N 0.474 115.197 114.554 0.281 0.000 2.779 713 T HA 0.136 4.487 4.350 0.001 0.000 0.280 713 T C -0.125 174.765 174.700 0.317 0.000 0.987 713 T CA -0.691 61.569 62.100 0.267 0.000 0.966 713 T CB 2.338 71.304 68.868 0.164 0.000 0.933 713 T HN -0.018 nan 8.240 nan 0.000 0.442 714 D N 2.514 123.079 120.400 0.276 0.000 2.520 714 D HA -0.050 4.590 4.640 0.001 0.000 0.243 714 D C 1.469 177.751 176.300 -0.029 0.000 1.160 714 D CA -0.167 53.809 54.000 -0.039 0.000 0.877 714 D CB 0.528 41.297 40.800 -0.051 0.000 1.150 714 D HN 0.657 nan 8.370 nan 0.000 0.494 715 I N 0.795 121.317 120.570 -0.080 0.000 3.111 715 I HA -0.132 4.038 4.170 0.001 0.000 0.272 715 I C 1.522 177.612 176.117 -0.044 0.000 1.268 715 I CA 0.092 61.376 61.300 -0.027 0.000 1.467 715 I CB -0.065 37.929 38.000 -0.009 0.000 1.087 715 I HN 0.176 nan 8.210 nan 0.000 0.467 716 Q N 1.684 121.441 119.800 -0.073 0.000 2.234 716 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 716 Q C 1.642 177.624 176.000 -0.030 0.000 0.980 716 Q CA 1.586 57.355 55.803 -0.057 0.000 0.869 716 Q CB -0.281 28.416 28.738 -0.069 0.000 0.912 716 Q HN 0.746 nan 8.270 nan 0.000 0.436 717 Q N -0.717 119.073 119.800 -0.017 0.000 2.282 717 Q HA 0.192 4.532 4.340 0.001 0.000 0.206 717 Q C 0.581 176.586 176.000 0.008 0.000 0.878 717 Q CA -0.106 55.697 55.803 -0.000 0.000 0.944 717 Q CB 0.731 29.476 28.738 0.012 0.000 1.100 717 Q HN 0.227 nan 8.270 nan 0.000 0.509 718 L N 0.960 122.188 121.223 0.007 0.000 3.062 718 L HA 0.234 4.575 4.340 0.001 0.000 0.255 718 L C -0.394 176.477 176.870 0.002 0.000 1.274 718 L CA -0.536 54.311 54.840 0.013 0.000 1.047 718 L CB 0.326 42.402 42.059 0.029 0.000 1.402 718 L HN 0.016 nan 8.230 nan 0.000 0.550 719 D N 1.435 121.832 120.400 -0.004 0.000 2.795 719 D HA -0.182 4.459 4.640 0.001 0.000 0.221 719 D C 1.068 177.364 176.300 -0.007 0.000 1.108 719 D CA 1.471 55.466 54.000 -0.009 0.000 0.832 719 D CB 0.383 41.178 40.800 -0.008 0.000 1.183 719 D HN 0.300 nan 8.370 nan 0.000 0.503 720 D N 0.437 120.831 120.400 -0.009 0.000 2.202 720 D HA -0.234 4.407 4.640 0.001 0.000 0.165 720 D C 1.372 177.667 176.300 -0.008 0.000 1.170 720 D CA 0.879 54.875 54.000 -0.006 0.000 1.110 720 D CB -1.047 39.752 40.800 -0.001 0.000 1.160 720 D HN 0.383 nan 8.370 nan 0.000 0.496 721 L N 1.924 123.139 121.223 -0.012 0.000 2.079 721 L HA -0.062 4.279 4.340 0.001 0.000 0.210 721 L C 2.376 179.225 176.870 -0.037 0.000 1.081 721 L CA 2.644 57.469 54.840 -0.025 0.000 0.752 721 L CB -0.461 41.585 42.059 -0.021 0.000 0.896 721 L HN 0.094 nan 8.230 nan 0.000 0.433 722 K N -0.636 119.746 120.400 -0.030 0.000 2.044 722 K HA -0.224 4.097 4.320 0.001 0.000 0.210 722 K C 1.709 178.301 176.600 -0.012 0.000 1.049 722 K CA 1.963 58.229 56.287 -0.036 0.000 0.927 722 K CB -0.172 32.301 32.500 -0.046 0.000 0.713 722 K HN 0.396 nan 8.250 nan 0.000 0.443 723 D N 0.265 120.663 120.400 -0.003 0.000 2.218 723 D HA -0.107 4.533 4.640 0.001 0.000 0.204 723 D C 1.302 177.613 176.300 0.018 0.000 0.976 723 D CA 1.182 55.190 54.000 0.014 0.000 0.853 723 D CB 0.089 40.895 40.800 0.009 0.000 0.939 723 D HN 0.243 nan 8.370 nan 0.000 0.481 724 K N -0.437 119.969 120.400 0.011 0.000 2.426 724 K HA 0.050 4.371 4.320 0.001 0.000 0.193 724 K C 0.923 177.559 176.600 0.061 0.000 1.028 724 K CA 0.615 56.923 56.287 0.035 0.000 1.047 724 K CB 0.508 33.030 32.500 0.036 0.000 0.821 724 K HN 0.112 nan 8.250 nan 0.000 0.513 725 T N -2.887 111.662 114.554 -0.008 0.000 3.296 725 T HA 0.171 4.522 4.350 0.001 0.000 0.285 725 T C 1.332 176.017 174.700 -0.025 0.000 1.014 725 T CA -0.412 61.648 62.100 -0.066 0.000 0.920 725 T CB 0.131 68.864 68.868 -0.225 0.000 1.143 725 T HN -0.226 nan 8.240 nan 0.000 0.522 726 V N 1.428 121.365 119.914 0.039 0.000 2.255 726 V HA -0.150 3.971 4.120 0.001 0.000 0.247 726 V C 2.435 178.510 176.094 -0.031 0.000 1.051 726 V CA 2.094 64.459 62.300 0.108 0.000 1.018 726 V CB -0.632 31.241 31.823 0.083 0.000 0.641 726 V HN 0.574 nan 8.190 nan 0.000 0.445 727 L N -0.335 120.822 121.223 -0.111 0.000 2.017 727 L HA -0.109 4.232 4.340 0.001 0.000 0.208 727 L C 2.131 178.815 176.870 -0.309 0.000 1.073 727 L CA 1.997 56.678 54.840 -0.264 0.000 0.745 727 L CB -0.561 41.319 42.059 -0.298 0.000 0.894 727 L HN 0.264 nan 8.230 nan 0.000 0.432 728 I N -0.604 119.839 120.570 -0.211 0.000 2.439 728 I HA -0.169 4.002 4.170 0.001 0.000 0.251 728 I C 2.558 178.462 176.117 -0.355 0.000 1.139 728 I CA 1.264 62.411 61.300 -0.255 0.000 1.438 728 I CB -0.356 37.550 38.000 -0.156 0.000 1.085 728 I HN 0.232 nan 8.210 nan 0.000 0.427 729 R N -0.140 120.145 120.500 -0.359 0.000 2.090 729 R HA -0.109 4.232 4.340 0.001 0.000 0.228 729 R C 2.112 178.366 176.300 -0.077 0.000 1.110 729 R CA 1.128 56.935 56.100 -0.489 0.000 0.973 729 R CB -0.536 29.577 30.300 -0.313 0.000 0.869 729 R HN 0.368 nan 8.270 nan 0.000 0.440 730 N N 0.691 119.390 118.700 -0.000 0.000 2.058 730 N HA -0.122 4.619 4.740 0.001 0.000 0.191 730 N C 1.790 177.243 175.510 -0.095 0.000 1.037 730 N CA 1.197 54.202 53.050 -0.075 0.000 0.848 730 N CB -0.144 38.130 38.487 -0.354 0.000 1.021 730 N HN -0.053 nan 8.380 nan 0.000 0.422 731 V N 0.693 120.438 119.914 -0.282 0.000 2.332 731 V HA -0.198 3.923 4.120 0.001 0.000 0.248 731 V C 2.396 178.368 176.094 -0.204 0.000 1.055 731 V CA 2.043 64.070 62.300 -0.455 0.000 1.038 731 V CB -1.249 30.213 31.823 -0.601 0.000 0.651 731 V HN 0.433 nan 8.190 nan 0.000 0.450 732 G N -1.375 107.359 108.800 -0.111 0.000 2.418 732 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 732 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 732 G C 1.503 176.583 174.900 0.299 0.000 1.158 732 G CA 0.754 45.928 45.100 0.124 0.000 0.771 732 G HN 0.547 nan 8.290 nan 0.000 0.545 733 Q N -0.082 119.827 119.800 0.181 0.000 2.119 733 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 733 Q C 2.490 178.597 176.000 0.179 0.000 0.972 733 Q CA 1.234 57.050 55.803 0.022 0.000 0.847 733 Q CB -0.063 28.595 28.738 -0.134 0.000 0.903 733 Q HN 0.604 nan 8.270 nan 0.000 0.433 734 E N 0.452 120.761 120.200 0.182 0.000 2.107 734 E HA -0.125 4.226 4.350 0.001 0.000 0.191 734 E C 1.988 178.763 176.600 0.292 0.000 0.982 734 E CA 0.652 57.205 56.400 0.255 0.000 0.809 734 E CB 0.003 29.921 29.700 0.363 0.000 0.756 734 E HN 0.353 nan 8.360 nan 0.000 0.459 735 I N 1.126 121.861 120.570 0.275 0.000 2.179 735 I HA -0.204 3.967 4.170 0.001 0.000 0.242 735 I C 2.596 178.865 176.117 0.254 0.000 1.088 735 I CA 1.241 62.684 61.300 0.238 0.000 1.357 735 I CB -0.646 37.447 38.000 0.155 0.000 1.051 735 I HN 0.171 nan 8.210 nan 0.000 0.409 736 G N 0.498 109.483 108.800 0.310 0.000 2.469 736 G HA2 -0.348 3.613 3.960 0.001 0.000 0.219 736 G HA3 -0.348 3.613 3.960 0.001 0.000 0.219 736 G C 1.512 176.632 174.900 0.366 0.000 1.150 736 G CA 1.265 46.588 45.100 0.372 0.000 0.763 736 G HN 0.417 nan 8.290 nan 0.000 0.561 737 E N 0.246 120.643 120.200 0.328 0.000 2.072 737 E HA -0.098 4.253 4.350 0.001 0.000 0.191 737 E C 2.657 179.383 176.600 0.211 0.000 0.985 737 E CA 0.778 57.327 56.400 0.248 0.000 0.801 737 E CB -0.047 29.778 29.700 0.209 0.000 0.750 737 E HN 0.156 nan 8.360 nan 0.000 0.452 738 R N -0.225 120.414 120.500 0.232 0.000 2.091 738 R HA -0.176 4.165 4.340 0.001 0.000 0.238 738 R C 2.317 178.721 176.300 0.174 0.000 1.136 738 R CA 1.647 57.896 56.100 0.248 0.000 0.959 738 R CB -1.438 29.021 30.300 0.265 0.000 0.856 738 R HN 0.414 nan 8.270 nan 0.000 0.437 739 Y N 1.497 121.823 120.300 0.043 0.000 2.097 739 Y HA -0.197 4.354 4.550 0.001 0.000 0.282 739 Y C 2.235 178.068 175.900 -0.111 0.000 1.152 739 Y CA 1.598 59.667 58.100 -0.051 0.000 1.136 739 Y CB -0.458 37.986 38.460 -0.026 0.000 0.975 739 Y HN -0.087 nan 8.280 nan 0.000 0.498 740 I N 0.535 121.096 120.570 -0.015 0.000 2.151 740 I HA -0.394 3.777 4.170 0.001 0.000 0.243 740 I C 2.383 178.388 176.117 -0.187 0.000 1.080 740 I CA 1.951 63.179 61.300 -0.121 0.000 1.339 740 I CB -0.487 37.538 38.000 0.041 0.000 1.039 740 I HN 0.246 nan 8.210 nan 0.000 0.409 741 K N 0.773 121.115 120.400 -0.097 0.000 2.097 741 K HA -0.114 4.206 4.320 0.001 0.000 0.205 741 K C 2.292 178.675 176.600 -0.361 0.000 1.050 741 K CA 1.380 57.623 56.287 -0.073 0.000 0.938 741 K CB -0.263 32.333 32.500 0.160 0.000 0.718 741 K HN 0.335 nan 8.250 nan 0.000 0.442 742 A N 2.058 124.393 122.820 -0.808 0.000 1.865 742 A HA -0.180 4.141 4.320 0.001 0.000 0.217 742 A C 2.095 179.231 177.584 -0.748 0.000 1.191 742 A CA 1.358 52.564 52.037 -1.386 0.000 0.623 742 A CB -0.480 17.793 19.000 -1.212 0.000 0.826 742 A HN 0.086 nan 8.150 nan 0.000 0.444 743 I N 0.773 120.963 120.570 -0.634 0.000 2.208 743 I HA -0.215 3.956 4.170 0.001 0.000 0.245 743 I C 1.665 177.581 176.117 -0.333 0.000 1.097 743 I CA 1.618 62.620 61.300 -0.497 0.000 1.363 743 I CB -1.683 35.985 38.000 -0.554 0.000 1.051 743 I HN 0.289 nan 8.210 nan 0.000 0.413 744 D N 0.717 120.951 120.400 -0.276 0.000 2.263 744 D HA -0.132 4.508 4.640 0.001 0.000 0.208 744 D C 1.436 177.650 176.300 -0.144 0.000 0.971 744 D CA 0.825 54.721 54.000 -0.172 0.000 0.867 744 D CB -0.286 40.446 40.800 -0.113 0.000 0.929 744 D HN 0.402 nan 8.370 nan 0.000 0.492 745 N N -0.492 118.102 118.700 -0.177 0.000 2.251 745 N HA 0.128 4.868 4.740 0.001 0.000 0.217 745 N C 1.073 176.503 175.510 -0.133 0.000 1.124 745 N CA 0.492 53.481 53.050 -0.101 0.000 0.843 745 N CB 1.483 39.989 38.487 0.032 0.000 1.024 745 N HN 0.184 nan 8.380 nan 0.000 0.501 746 G N 0.128 108.815 108.800 -0.189 0.000 2.195 746 G HA2 -0.281 3.679 3.960 0.001 0.000 0.246 746 G HA3 -0.281 3.679 3.960 0.001 0.000 0.246 746 G C 0.241 174.997 174.900 -0.240 0.000 0.984 746 G CA 0.038 45.027 45.100 -0.184 0.000 0.633 746 G HN 0.184 nan 8.290 nan 0.000 0.525 747 V N 0.826 120.556 119.914 -0.307 0.000 2.763 747 V HA 0.343 4.463 4.120 0.001 0.000 0.306 747 V C 0.884 176.741 176.094 -0.395 0.000 1.059 747 V CA 0.559 62.652 62.300 -0.345 0.000 1.138 747 V CB 1.264 32.824 31.823 -0.439 0.000 0.940 747 V HN 0.368 nan 8.190 nan 0.000 0.489 748 K N 2.813 122.942 120.400 -0.452 0.000 2.159 748 K HA 0.350 4.671 4.320 0.001 0.000 0.266 748 K C 1.118 177.473 176.600 -0.408 0.000 0.975 748 K CA -0.568 55.329 56.287 -0.649 0.000 0.865 748 K CB 1.129 32.773 32.500 -1.427 0.000 1.087 748 K HN 0.542 nan 8.250 nan 0.000 0.446 749 R N 2.198 122.559 120.500 -0.232 0.000 2.133 749 R HA -0.203 4.138 4.340 0.001 0.000 0.247 749 R C 1.364 177.741 176.300 0.129 0.000 1.151 749 R CA 2.407 58.541 56.100 0.056 0.000 0.971 749 R CB -0.176 30.232 30.300 0.180 0.000 0.866 749 R HN 0.867 nan 8.270 nan 0.000 0.447 750 W N 0.940 122.303 121.300 0.105 0.000 2.468 750 W HA -0.081 4.580 4.660 0.001 0.000 0.262 750 W C 0.908 177.470 176.519 0.071 0.000 1.241 750 W CA 0.721 58.112 57.345 0.076 0.000 1.232 750 W CB -0.500 29.027 29.460 0.112 0.000 1.124 750 W HN 0.169 nan 8.180 nan 0.000 0.597 751 Q N 0.386 120.369 119.800 0.304 0.000 2.408 751 Q HA 0.212 4.553 4.340 0.001 0.000 0.205 751 Q C 0.386 176.515 176.000 0.215 0.000 0.919 751 Q CA 0.202 56.181 55.803 0.293 0.000 0.932 751 Q CB 0.398 29.241 28.738 0.174 0.000 1.058 751 Q HN 0.304 nan 8.270 nan 0.000 0.517 752 I N 1.813 122.489 120.570 0.177 0.000 2.353 752 I HA 0.230 4.401 4.170 0.001 0.000 0.293 752 I C -0.515 175.650 176.117 0.079 0.000 0.992 752 I CA -0.480 60.918 61.300 0.163 0.000 1.268 752 I CB 1.056 39.173 38.000 0.196 0.000 1.387 752 I HN -0.019 nan 8.210 nan 0.000 0.478 753 L N 6.858 128.100 121.223 0.030 0.000 2.330 753 L HA 0.652 4.993 4.340 0.001 0.000 0.271 753 L C -0.280 176.562 176.870 -0.047 0.000 1.013 753 L CA -0.943 53.877 54.840 -0.034 0.000 0.816 753 L CB 1.912 43.949 42.059 -0.037 0.000 1.287 753 L HN 0.540 nan 8.230 nan 0.000 0.435 754 I N -1.684 118.853 120.570 -0.055 0.000 2.648 754 I HA 0.685 4.856 4.170 0.001 0.000 0.304 754 I C -1.220 174.872 176.117 -0.041 0.000 1.009 754 I CA -0.426 60.849 61.300 -0.041 0.000 1.114 754 I CB 2.216 40.200 38.000 -0.027 0.000 1.293 754 I HN 0.446 nan 8.210 nan 0.000 0.449 755 D N 5.803 126.183 120.400 -0.032 0.000 2.855 755 D HA 0.343 4.983 4.640 0.001 0.000 0.241 755 D C -2.278 174.024 176.300 0.005 0.000 1.277 755 D CA -1.943 52.045 54.000 -0.020 0.000 0.918 755 D CB 2.986 43.764 40.800 -0.037 0.000 1.462 755 D HN 0.345 nan 8.370 nan 0.000 0.559 756 P HA 0.119 nan 4.420 nan 0.000 0.242 756 P C 0.645 177.986 177.300 0.070 0.000 1.197 756 P CA 0.494 63.591 63.100 -0.005 0.000 0.765 756 P CB 0.083 31.737 31.700 -0.077 0.000 0.936 757 G N 0.943 109.802 108.800 0.098 0.000 2.422 757 G HA2 -0.237 3.723 3.960 0.001 0.000 0.290 757 G HA3 -0.237 3.723 3.960 0.001 0.000 0.290 757 G C -0.171 174.928 174.900 0.333 0.000 1.059 757 G CA -0.470 44.763 45.100 0.222 0.000 1.242 757 G HN 0.277 nan 8.290 nan 0.000 0.520 758 L N -0.021 121.332 121.223 0.217 0.000 2.540 758 L HA 0.337 4.678 4.340 0.001 0.000 0.276 758 L C 1.883 178.828 176.870 0.124 0.000 1.212 758 L CA 1.322 56.223 54.840 0.101 0.000 0.893 758 L CB 0.386 42.469 42.059 0.041 0.000 1.138 758 L HN 1.410 nan 8.230 nan 0.000 0.491 759 G N 2.820 111.629 108.800 0.015 0.000 2.225 759 G HA2 -0.309 3.652 3.960 0.001 0.000 0.254 759 G HA3 -0.309 3.652 3.960 0.001 0.000 0.254 759 G C 0.019 174.794 174.900 -0.208 0.000 0.988 759 G CA -0.390 44.649 45.100 -0.102 0.000 0.625 759 G HN 0.428 nan 8.290 nan 0.000 0.527 760 F N 1.183 121.175 119.950 0.069 0.000 2.350 760 F HA 0.591 5.118 4.527 0.001 0.000 0.365 760 F C 1.203 177.054 175.800 0.085 0.000 1.122 760 F CA 0.224 58.265 58.000 0.068 0.000 1.139 760 F CB 1.414 40.444 39.000 0.050 0.000 1.220 760 F HN 0.972 nan 8.300 nan 0.000 0.499 761 A N 2.714 125.637 122.820 0.172 0.000 2.745 761 A HA -0.256 4.064 4.320 0.001 0.000 0.296 761 A C -0.034 177.661 177.584 0.185 0.000 1.500 761 A CA 0.884 52.994 52.037 0.121 0.000 0.766 761 A CB -2.130 16.927 19.000 0.095 0.000 1.030 761 A HN 0.705 nan 8.150 nan 0.000 0.489 762 K N -0.301 120.170 120.400 0.117 0.000 2.501 762 K HA 0.566 4.887 4.320 0.001 0.000 0.252 762 K C 0.414 177.021 176.600 0.011 0.000 0.934 762 K CA -0.103 56.231 56.287 0.078 0.000 0.797 762 K CB 1.875 34.381 32.500 0.010 0.000 1.270 762 K HN 0.551 nan 8.250 nan 0.000 0.431 763 T N -1.827 112.708 114.554 -0.032 0.000 2.754 763 T HA 0.120 4.470 4.350 0.001 0.000 0.286 763 T C 1.428 176.084 174.700 -0.072 0.000 0.997 763 T CA -0.572 61.491 62.100 -0.061 0.000 0.982 763 T CB 0.348 69.111 68.868 -0.175 0.000 1.027 763 T HN 0.868 nan 8.240 nan 0.000 0.529 764 W N 0.517 121.773 121.300 -0.073 0.000 2.388 764 W HA -0.004 4.657 4.660 0.001 0.000 0.294 764 W C 1.399 177.862 176.519 -0.093 0.000 1.212 764 W CA 0.680 58.003 57.345 -0.037 0.000 1.271 764 W CB -0.779 28.674 29.460 -0.011 0.000 1.126 764 W HN 0.631 nan 8.180 nan 0.000 0.535 765 K N 0.891 120.747 120.400 -0.907 0.000 2.097 765 K HA -0.157 4.164 4.320 0.001 0.000 0.205 765 K C 2.317 178.656 176.600 -0.436 0.000 1.050 765 K CA 1.924 57.725 56.287 -0.809 0.000 0.938 765 K CB -0.279 31.632 32.500 -0.982 0.000 0.718 765 K HN 0.242 nan 8.250 nan 0.000 0.442 766 Q N 0.558 120.134 119.800 -0.372 0.000 2.079 766 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 766 Q C 1.681 177.481 176.000 -0.333 0.000 0.974 766 Q CA 1.443 57.057 55.803 -0.314 0.000 0.840 766 Q CB -0.157 28.431 28.738 -0.250 0.000 0.898 766 Q HN 0.400 nan 8.270 nan 0.000 0.430 767 N N 0.345 118.836 118.700 -0.348 0.000 2.104 767 N HA -0.170 4.571 4.740 0.001 0.000 0.190 767 N C 1.726 176.919 175.510 -0.528 0.000 1.024 767 N CA 0.878 53.625 53.050 -0.504 0.000 0.853 767 N CB -0.090 37.900 38.487 -0.828 0.000 1.008 767 N HN 0.149 nan 8.380 nan 0.000 0.424 768 L N 0.499 121.481 121.223 -0.401 0.000 2.046 768 L HA -0.200 4.141 4.340 0.001 0.000 0.208 768 L C 2.647 179.332 176.870 -0.307 0.000 1.077 768 L CA 1.127 55.818 54.840 -0.248 0.000 0.747 768 L CB -0.414 41.604 42.059 -0.067 0.000 0.896 768 L HN 0.202 nan 8.230 nan 0.000 0.432 769 Q N 0.596 120.187 119.800 -0.348 0.000 2.124 769 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 769 Q C 2.056 177.780 176.000 -0.461 0.000 0.977 769 Q CA 1.628 57.165 55.803 -0.443 0.000 0.850 769 Q CB -0.191 28.307 28.738 -0.399 0.000 0.901 769 Q HN 0.448 nan 8.270 nan 0.000 0.429 770 I N -0.345 120.007 120.570 -0.364 0.000 2.226 770 I HA -0.264 3.907 4.170 0.001 0.000 0.245 770 I C 1.906 177.854 176.117 -0.281 0.000 1.100 770 I CA 0.927 62.050 61.300 -0.295 0.000 1.374 770 I CB -0.135 37.703 38.000 -0.270 0.000 1.057 770 I HN 0.268 nan 8.210 nan 0.000 0.413 771 I N 0.198 120.583 120.570 -0.309 0.000 2.179 771 I HA -0.304 3.866 4.170 0.001 0.000 0.242 771 I C 2.601 178.331 176.117 -0.644 0.000 1.088 771 I CA 1.398 62.524 61.300 -0.290 0.000 1.357 771 I CB -0.425 37.481 38.000 -0.157 0.000 1.051 771 I HN 0.127 nan 8.210 nan 0.000 0.409 772 R N -0.266 119.746 120.500 -0.813 0.000 2.139 772 R HA -0.175 4.166 4.340 0.001 0.000 0.243 772 R C 1.350 177.240 176.300 -0.685 0.000 1.145 772 R CA 1.362 56.756 56.100 -1.177 0.000 0.976 772 R CB -0.486 29.380 30.300 -0.724 0.000 0.866 772 R HN 0.584 nan 8.270 nan 0.000 0.449 773 H N -0.731 118.066 119.070 -0.455 0.000 2.542 773 H HA 0.149 4.706 4.556 0.001 0.000 0.283 773 H C 1.343 176.557 175.328 -0.191 0.000 1.059 773 H CA -0.778 55.109 56.048 -0.267 0.000 1.162 773 H CB 0.578 30.200 29.762 -0.234 0.000 1.539 773 H HN 0.016 nan 8.280 nan 0.000 0.543 774 I N 1.517 122.043 120.570 -0.073 0.000 2.194 774 I HA -0.176 3.994 4.170 0.001 0.000 0.246 774 I C -0.691 175.433 176.117 0.013 0.000 1.093 774 I CA 1.116 62.402 61.300 -0.022 0.000 1.355 774 I CB -1.865 36.145 38.000 0.016 0.000 1.046 774 I HN 0.242 nan 8.210 nan 0.000 0.413 775 P HA -0.095 nan 4.420 nan 0.000 0.220 775 P C 2.157 179.457 177.300 -0.001 0.000 1.148 775 P CA 1.306 64.452 63.100 0.077 0.000 0.803 775 P CB 0.064 31.863 31.700 0.165 0.000 0.782 776 I N -1.582 118.961 120.570 -0.044 0.000 2.233 776 I HA -0.188 3.983 4.170 0.001 0.000 0.243 776 I C 2.222 178.279 176.117 -0.100 0.000 1.093 776 I CA 0.829 62.057 61.300 -0.121 0.000 1.380 776 I CB -0.665 37.194 38.000 -0.236 0.000 1.067 776 I HN -0.104 nan 8.210 nan 0.000 0.413 777 L N 1.245 122.416 121.223 -0.087 0.000 2.013 777 L HA -0.252 4.089 4.340 0.001 0.000 0.212 777 L C 2.303 179.172 176.870 -0.001 0.000 1.073 777 L CA 1.988 56.803 54.840 -0.043 0.000 0.753 777 L CB -0.560 41.462 42.059 -0.061 0.000 0.890 777 L HN 0.097 nan 8.230 nan 0.000 0.432 778 K N -0.690 119.689 120.400 -0.035 0.000 2.442 778 K HA -0.017 4.304 4.320 0.001 0.000 0.198 778 K C 0.542 177.101 176.600 -0.067 0.000 1.042 778 K CA 0.807 57.069 56.287 -0.043 0.000 0.958 778 K CB -0.121 32.360 32.500 -0.032 0.000 0.766 778 K HN 0.444 nan 8.250 nan 0.000 0.474 779 N N -0.184 118.450 118.700 -0.110 0.000 2.365 779 N HA -0.002 4.738 4.740 0.001 0.000 0.257 779 N C -1.304 174.175 175.510 -0.052 0.000 1.287 779 N CA -0.144 52.789 53.050 -0.195 0.000 0.882 779 N CB 0.656 38.753 38.487 -0.650 0.000 1.250 779 N HN 0.060 nan 8.380 nan 0.000 0.507 780 Y N 2.566 122.807 120.300 -0.098 0.000 2.330 780 Y HA 0.459 5.009 4.550 0.001 0.000 0.336 780 Y C 0.060 175.985 175.900 0.042 0.000 1.036 780 Y CA -1.025 57.075 58.100 -0.001 0.000 1.125 780 Y CB 0.800 39.267 38.460 0.011 0.000 1.194 780 Y HN 0.008 nan 8.280 nan 0.000 0.469 781 S N 5.555 121.045 115.700 -0.350 0.000 2.607 781 S HA 0.887 5.357 4.470 0.001 0.000 0.273 781 S C -1.367 173.144 174.600 -0.149 0.000 1.148 781 S CA -0.778 57.197 58.200 -0.376 0.000 0.833 781 S CB 2.030 65.104 63.200 -0.210 0.000 1.130 781 S HN 0.841 nan 8.310 nan 0.000 0.470 782 F N -1.729 118.089 119.950 -0.221 0.000 2.703 782 F HA 0.753 5.281 4.527 0.001 0.000 0.308 782 F C -0.696 175.211 175.800 0.179 0.000 1.126 782 F CA -0.821 57.193 58.000 0.023 0.000 0.959 782 F CB 0.976 39.858 39.000 -0.197 0.000 1.297 782 F HN 0.750 nan 8.300 nan 0.000 0.441 783 T N 0.824 115.651 114.554 0.457 0.000 2.867 783 T HA 0.691 5.042 4.350 0.001 0.000 0.282 783 T C -0.673 174.219 174.700 0.321 0.000 1.000 783 T CA -0.611 61.700 62.100 0.352 0.000 1.042 783 T CB 1.820 70.891 68.868 0.340 0.000 0.973 783 T HN 0.976 nan 8.240 nan 0.000 0.465 784 M N 2.380 122.129 119.600 0.250 0.000 2.378 784 M HA 0.345 4.826 4.480 0.001 0.000 0.289 784 M C -1.220 175.171 176.300 0.152 0.000 1.136 784 M CA -0.581 54.861 55.300 0.238 0.000 0.917 784 M CB 2.100 34.897 32.600 0.329 0.000 1.669 784 M HN 0.720 nan 8.290 nan 0.000 0.461 785 N N 1.990 120.761 118.700 0.119 0.000 2.442 785 N HA 0.176 4.917 4.740 0.001 0.000 0.265 785 N C -1.270 174.289 175.510 0.082 0.000 1.138 785 N CA 0.119 53.221 53.050 0.086 0.000 0.956 785 N CB 1.028 39.555 38.487 0.066 0.000 1.067 785 N HN 0.378 nan 8.380 nan 0.000 0.474 786 S N 2.563 118.303 115.700 0.068 0.000 2.775 786 S HA 0.179 4.649 4.470 0.001 0.000 0.277 786 S C -0.967 173.653 174.600 0.034 0.000 1.156 786 S CA -0.782 57.452 58.200 0.057 0.000 1.081 786 S CB 0.019 63.258 63.200 0.065 0.000 1.054 786 S HN 0.677 nan 8.310 nan 0.000 0.482 787 N N 3.495 122.212 118.700 0.028 0.000 2.708 787 N HA -0.184 4.557 4.740 0.001 0.000 0.255 787 N C 0.300 175.816 175.510 0.010 0.000 1.046 787 N CA 1.180 54.238 53.050 0.014 0.000 0.715 787 N CB -1.538 36.950 38.487 0.002 0.000 0.895 787 N HN 0.927 nan 8.380 nan 0.000 0.545 788 N N -2.443 116.267 118.700 0.018 0.000 2.955 788 N HA -0.248 4.492 4.740 0.001 0.000 0.230 788 N C -0.688 174.834 175.510 0.020 0.000 0.891 788 N CA 1.934 54.995 53.050 0.018 0.000 1.002 788 N CB -0.893 37.600 38.487 0.011 0.000 1.063 788 N HN 0.879 nan 8.380 nan 0.000 0.601 789 S N -1.486 114.227 115.700 0.022 0.000 2.632 789 S HA 0.546 5.016 4.470 0.001 0.000 0.289 789 S C -0.595 174.032 174.600 0.044 0.000 1.115 789 S CA -0.888 57.329 58.200 0.028 0.000 0.889 789 S CB 2.444 65.652 63.200 0.014 0.000 1.116 789 S HN 0.273 nan 8.310 nan 0.000 0.486 790 Q N 0.530 120.364 119.800 0.056 0.000 2.293 790 Q HA 0.614 4.955 4.340 0.001 0.000 0.251 790 Q C -1.423 174.632 176.000 0.092 0.000 0.930 790 Q CA -0.539 55.312 55.803 0.080 0.000 0.893 790 Q CB 1.075 29.864 28.738 0.086 0.000 1.215 790 Q HN 0.633 nan 8.270 nan 0.000 0.425 791 V N 3.858 123.837 119.914 0.108 0.000 2.656 791 V HA 0.275 4.396 4.120 0.001 0.000 0.307 791 V C -1.388 174.785 176.094 0.132 0.000 1.051 791 V CA -0.792 61.571 62.300 0.106 0.000 0.893 791 V CB 1.625 33.490 31.823 0.069 0.000 0.999 791 V HN 0.704 nan 8.190 nan 0.000 0.426 792 Y N 4.337 124.624 120.300 -0.021 0.000 2.334 792 Y HA 0.685 5.235 4.550 0.001 0.000 0.336 792 Y C -0.535 175.254 175.900 -0.186 0.000 0.960 792 Y CA -0.843 57.197 58.100 -0.100 0.000 1.164 792 Y CB 1.672 40.103 38.460 -0.048 0.000 1.155 792 Y HN 0.373 nan 8.280 nan 0.000 0.478 793 V N 6.863 126.180 119.914 -0.996 0.000 2.370 793 V HA 0.325 4.445 4.120 0.001 0.000 0.283 793 V C -0.587 174.743 176.094 -1.274 0.000 1.023 793 V CA -0.764 60.914 62.300 -1.037 0.000 0.857 793 V CB 1.169 32.295 31.823 -1.163 0.000 0.985 793 V HN 0.749 nan 8.190 nan 0.000 0.443 794 N N 4.289 122.423 118.700 -0.943 0.000 2.442 794 N HA 0.362 5.102 4.740 0.001 0.000 0.274 794 N C 0.068 175.319 175.510 -0.431 0.000 1.002 794 N CA -0.583 52.070 53.050 -0.661 0.000 0.910 794 N CB 1.842 40.067 38.487 -0.437 0.000 1.244 794 N HN 0.369 nan 8.380 nan 0.000 0.492 795 L N 1.974 123.012 121.223 -0.308 0.000 2.554 795 L HA 0.245 4.586 4.340 0.001 0.000 0.226 795 L C 1.205 178.000 176.870 -0.124 0.000 1.137 795 L CA 0.405 55.121 54.840 -0.206 0.000 0.863 795 L CB -0.877 41.129 42.059 -0.088 0.000 0.985 795 L HN 0.525 nan 8.230 nan 0.000 0.451 796 R N 1.267 121.710 120.500 -0.095 0.000 2.504 796 R HA -0.094 4.247 4.340 0.001 0.000 0.291 796 R C 0.449 176.747 176.300 -0.003 0.000 0.974 796 R CA 0.613 56.692 56.100 -0.036 0.000 1.077 796 R CB 0.032 30.329 30.300 -0.005 0.000 0.926 796 R HN 0.357 nan 8.270 nan 0.000 0.407 797 N N 1.708 120.413 118.700 0.009 0.000 2.980 797 N HA -0.165 4.575 4.740 0.001 0.000 0.219 797 N C -0.812 174.658 175.510 -0.066 0.000 0.883 797 N CA 1.351 54.421 53.050 0.034 0.000 1.018 797 N CB -0.744 37.858 38.487 0.193 0.000 1.041 797 N HN 0.502 nan 8.380 nan 0.000 0.592 798 M N 1.779 121.322 119.600 -0.095 0.000 2.220 798 M HA 0.277 4.758 4.480 0.001 0.000 0.343 798 M C -2.162 174.026 176.300 -0.188 0.000 1.470 798 M CA -1.514 53.707 55.300 -0.131 0.000 1.161 798 M CB -0.569 31.956 32.600 -0.126 0.000 1.737 798 M HN -0.155 nan 8.290 nan 0.000 0.464 799 P HA 0.158 nan 4.420 nan 0.000 0.268 799 P C -0.500 176.671 177.300 -0.215 0.000 1.205 799 P CA -0.268 62.562 63.100 -0.449 0.000 0.771 799 P CB 0.607 31.731 31.700 -0.960 0.000 0.858 800 V N 4.717 124.551 119.914 -0.134 0.000 2.370 800 V HA 0.265 4.386 4.120 0.001 0.000 0.279 800 V C 0.109 176.201 176.094 -0.002 0.000 1.029 800 V CA -0.542 61.726 62.300 -0.054 0.000 0.870 800 V CB 1.190 32.994 31.823 -0.032 0.000 0.984 800 V HN 0.375 nan 8.190 nan 0.000 0.451 801 L N 6.977 128.202 121.223 0.004 0.000 2.295 801 L HA 0.655 4.996 4.340 0.001 0.000 0.285 801 L C -0.799 176.094 176.870 0.038 0.000 1.035 801 L CA 0.210 55.071 54.840 0.035 0.000 0.806 801 L CB 1.165 43.237 42.059 0.022 0.000 1.214 801 L HN 0.536 nan 8.230 nan 0.000 0.426 802 L N 4.443 125.703 121.223 0.062 0.000 2.365 802 L HA 0.669 5.010 4.340 0.001 0.000 0.273 802 L C 0.258 177.187 176.870 0.097 0.000 1.000 802 L CA -0.651 54.233 54.840 0.075 0.000 0.819 802 L CB 2.059 44.165 42.059 0.077 0.000 1.284 802 L HN 0.811 nan 8.230 nan 0.000 0.418 803 G N 2.267 111.141 108.800 0.123 0.000 3.565 803 G HA2 0.425 4.386 3.960 0.001 0.000 0.346 803 G HA3 0.425 4.386 3.960 0.001 0.000 0.346 803 G C -2.070 172.951 174.900 0.201 0.000 1.363 803 G CA -0.839 44.346 45.100 0.143 0.000 1.134 803 G HN 0.422 nan 8.290 nan 0.000 0.471 804 P HA 0.077 nan 4.420 nan 0.000 0.245 804 P C 0.897 178.344 177.300 0.244 0.000 1.203 804 P CA -0.012 63.292 63.100 0.339 0.000 0.792 804 P CB 0.697 32.597 31.700 0.335 0.000 0.997 805 S N 1.143 116.962 115.700 0.198 0.000 2.525 805 S HA 0.057 4.527 4.470 0.001 0.000 0.285 805 S C 0.932 175.668 174.600 0.226 0.000 1.283 805 S CA -0.072 58.260 58.200 0.219 0.000 1.072 805 S CB -0.653 62.717 63.200 0.283 0.000 0.867 805 S HN 0.087 nan 8.310 nan 0.000 0.492 806 R N 0.992 121.539 120.500 0.079 0.000 4.000 806 R HA -0.157 4.183 4.340 0.001 0.000 0.348 806 R C -0.169 176.106 176.300 -0.042 0.000 1.204 806 R CA 1.131 57.209 56.100 -0.035 0.000 0.987 806 R CB -1.409 28.791 30.300 -0.167 0.000 1.446 806 R HN 0.619 nan 8.270 nan 0.000 0.555 807 K N 1.307 121.696 120.400 -0.017 0.000 2.380 807 K HA -0.004 4.316 4.320 0.001 0.000 0.267 807 K C 1.128 177.699 176.600 -0.048 0.000 0.990 807 K CA 0.001 56.311 56.287 0.039 0.000 0.946 807 K CB 0.468 33.136 32.500 0.279 0.000 0.937 807 K HN -0.070 nan 8.250 nan 0.000 0.491 808 K N 1.302 121.730 120.400 0.047 0.000 2.160 808 K HA -0.200 4.121 4.320 0.001 0.000 0.206 808 K C 1.724 178.361 176.600 0.060 0.000 1.047 808 K CA 1.721 58.032 56.287 0.039 0.000 0.930 808 K CB -0.334 32.209 32.500 0.073 0.000 0.720 808 K HN 0.607 nan 8.250 nan 0.000 0.450 809 F N -0.533 119.461 119.950 0.074 0.000 2.171 809 F HA -0.093 4.435 4.527 0.001 0.000 0.300 809 F C 1.572 177.416 175.800 0.073 0.000 1.090 809 F CA 1.053 59.130 58.000 0.129 0.000 1.293 809 F CB -0.509 38.616 39.000 0.209 0.000 1.013 809 F HN -0.104 nan 8.300 nan 0.000 0.486 810 I N 1.345 121.434 120.570 -0.802 0.000 2.202 810 I HA -0.148 4.023 4.170 0.001 0.000 0.242 810 I C 2.927 178.894 176.117 -0.248 0.000 1.091 810 I CA 1.459 62.421 61.300 -0.563 0.000 1.368 810 I CB -1.363 36.299 38.000 -0.564 0.000 1.058 810 I HN 0.381 nan 8.210 nan 0.000 0.410 811 G N -0.243 108.438 108.800 -0.198 0.000 2.442 811 G HA2 -0.305 3.656 3.960 0.001 0.000 0.219 811 G HA3 -0.305 3.656 3.960 0.001 0.000 0.219 811 G C 1.647 176.453 174.900 -0.156 0.000 1.141 811 G CA 0.791 45.807 45.100 -0.140 0.000 0.763 811 G HN 0.426 nan 8.290 nan 0.000 0.554 812 H N 0.593 119.498 119.070 -0.275 0.000 2.387 812 H HA 0.040 4.597 4.556 0.001 0.000 0.299 812 H C 2.511 177.592 175.328 -0.412 0.000 1.090 812 H CA 1.393 57.189 56.048 -0.421 0.000 1.332 812 H CB 0.062 29.361 29.762 -0.771 0.000 1.386 812 H HN 0.391 nan 8.280 nan 0.000 0.516 813 I N 0.369 120.799 120.570 -0.233 0.000 2.480 813 I HA -0.162 4.009 4.170 0.001 0.000 0.251 813 I C 2.364 178.398 176.117 -0.139 0.000 1.124 813 I CA 1.440 62.642 61.300 -0.164 0.000 1.444 813 I CB -0.078 37.909 38.000 -0.022 0.000 1.098 813 I HN 0.278 nan 8.210 nan 0.000 0.428 814 T N -2.732 111.746 114.554 -0.128 0.000 3.107 814 T HA 0.118 4.469 4.350 0.001 0.000 0.249 814 T C 0.860 175.488 174.700 -0.120 0.000 1.096 814 T CA -0.228 61.813 62.100 -0.097 0.000 1.012 814 T CB -0.181 68.647 68.868 -0.068 0.000 0.977 814 T HN 0.216 nan 8.240 nan 0.000 0.527 815 K N 1.181 121.479 120.400 -0.171 0.000 3.071 815 K HA -0.121 4.200 4.320 0.001 0.000 0.265 815 K C -1.175 175.351 176.600 -0.125 0.000 1.060 815 K CA 0.672 56.856 56.287 -0.172 0.000 0.767 815 K CB -1.349 31.056 32.500 -0.158 0.000 1.241 815 K HN 0.471 nan 8.250 nan 0.000 0.486 816 D N 0.547 120.879 120.400 -0.114 0.000 2.347 816 D HA 0.119 4.759 4.640 0.001 0.000 0.235 816 D C 1.357 177.605 176.300 -0.086 0.000 1.149 816 D CA -0.203 53.744 54.000 -0.089 0.000 0.850 816 D CB 1.509 42.263 40.800 -0.078 0.000 1.061 816 D HN -0.149 nan 8.370 nan 0.000 0.487 817 V N 2.072 121.941 119.914 -0.074 0.000 2.307 817 V HA -0.149 3.972 4.120 0.001 0.000 0.245 817 V C 1.031 177.092 176.094 -0.056 0.000 1.045 817 V CA 1.169 63.430 62.300 -0.064 0.000 1.024 817 V CB -0.451 31.339 31.823 -0.056 0.000 0.651 817 V HN 0.559 nan 8.190 nan 0.000 0.449 818 D N 0.385 120.753 120.400 -0.054 0.000 2.256 818 D HA 0.324 4.965 4.640 0.001 0.000 0.250 818 D C 1.000 177.263 176.300 -0.062 0.000 1.093 818 D CA 0.352 54.321 54.000 -0.051 0.000 0.882 818 D CB 2.156 42.930 40.800 -0.043 0.000 1.185 818 D HN 0.100 nan 8.370 nan 0.000 0.437 819 A N 3.380 126.158 122.820 -0.071 0.000 1.933 819 A HA -0.231 4.090 4.320 0.001 0.000 0.218 819 A C 2.021 179.540 177.584 -0.109 0.000 1.175 819 A CA 1.396 53.374 52.037 -0.098 0.000 0.628 819 A CB -0.601 18.329 19.000 -0.117 0.000 0.814 819 A HN 0.696 nan 8.150 nan 0.000 0.444 820 K N -0.531 119.815 120.400 -0.090 0.000 2.152 820 K HA -0.182 4.138 4.320 0.001 0.000 0.206 820 K C 1.811 178.385 176.600 -0.044 0.000 1.048 820 K CA 1.686 57.928 56.287 -0.074 0.000 0.933 820 K CB -0.111 32.361 32.500 -0.048 0.000 0.721 820 K HN 0.626 nan 8.250 nan 0.000 0.447 821 Q N 0.115 119.891 119.800 -0.039 0.000 2.280 821 Q HA 0.051 4.392 4.340 0.001 0.000 0.202 821 Q C 0.506 176.498 176.000 -0.014 0.000 0.903 821 Q CA -0.011 55.779 55.803 -0.022 0.000 0.948 821 Q CB 0.374 29.093 28.738 -0.030 0.000 1.058 821 Q HN 0.173 nan 8.270 nan 0.000 0.493 822 R N -0.440 120.044 120.500 -0.027 0.000 2.388 822 R HA 0.058 4.399 4.340 0.001 0.000 0.247 822 R C 0.457 176.765 176.300 0.013 0.000 0.931 822 R CA -0.099 55.987 56.100 -0.025 0.000 1.082 822 R CB 0.521 30.778 30.300 -0.073 0.000 1.135 822 R HN 0.216 nan 8.270 nan 0.000 0.525 823 D N 0.495 120.921 120.400 0.043 0.000 2.123 823 D HA -0.165 4.476 4.640 0.001 0.000 0.200 823 D C 1.328 177.680 176.300 0.087 0.000 0.976 823 D CA 1.093 55.131 54.000 0.063 0.000 0.831 823 D CB -0.010 40.828 40.800 0.064 0.000 0.974 823 D HN 0.111 nan 8.370 nan 0.000 0.469 824 F N 1.930 121.880 119.950 -0.001 0.000 2.075 824 F HA -0.165 4.363 4.527 0.001 0.000 0.297 824 F C 2.304 178.108 175.800 0.006 0.000 1.113 824 F CA 1.622 59.626 58.000 0.006 0.000 1.218 824 F CB -0.322 38.678 39.000 -0.000 0.000 0.984 824 F HN -0.072 nan 8.300 nan 0.000 0.472 825 A N -0.633 122.343 122.820 0.261 0.000 1.908 825 A HA -0.231 4.090 4.320 0.001 0.000 0.218 825 A C 2.166 179.770 177.584 0.032 0.000 1.181 825 A CA 2.406 54.526 52.037 0.137 0.000 0.627 825 A CB -1.501 17.535 19.000 0.060 0.000 0.818 825 A HN 0.455 nan 8.150 nan 0.000 0.445 826 T N -0.182 114.378 114.554 0.011 0.000 2.759 826 T HA -0.082 4.269 4.350 0.001 0.000 0.269 826 T C 1.939 176.640 174.700 0.003 0.000 1.042 826 T CA 1.462 63.567 62.100 0.008 0.000 1.140 826 T CB -0.665 68.223 68.868 0.033 0.000 0.864 826 T HN 0.633 nan 8.240 nan 0.000 0.455 827 G N 1.260 110.021 108.800 -0.065 0.000 2.446 827 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 827 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 827 G C 1.839 176.700 174.900 -0.064 0.000 1.168 827 G CA 0.998 46.029 45.100 -0.114 0.000 0.771 827 G HN 0.595 nan 8.290 nan 0.000 0.551 828 A N -0.000 122.785 122.820 -0.058 0.000 1.877 828 A HA 0.055 4.375 4.320 0.001 0.000 0.216 828 A C 2.619 180.251 177.584 0.080 0.000 1.186 828 A CA 2.026 54.076 52.037 0.022 0.000 0.620 828 A CB -0.654 18.382 19.000 0.060 0.000 0.822 828 A HN 0.308 nan 8.150 nan 0.000 0.443 829 V N -0.525 119.444 119.914 0.091 0.000 2.427 829 V HA -0.196 3.925 4.120 0.001 0.000 0.248 829 V C 2.532 178.716 176.094 0.151 0.000 1.051 829 V CA 1.748 64.139 62.300 0.151 0.000 1.048 829 V CB -0.775 31.152 31.823 0.173 0.000 0.666 829 V HN 0.352 nan 8.190 nan 0.000 0.456 830 V N 0.487 120.469 119.914 0.112 0.000 2.295 830 V HA -0.285 3.835 4.120 0.001 0.000 0.246 830 V C 2.779 178.939 176.094 0.110 0.000 1.049 830 V CA 2.094 64.458 62.300 0.107 0.000 1.024 830 V CB -1.143 30.728 31.823 0.080 0.000 0.648 830 V HN 0.559 nan 8.190 nan 0.000 0.447 831 A N -0.388 122.498 122.820 0.109 0.000 1.892 831 A HA -0.271 4.049 4.320 0.001 0.000 0.218 831 A C 2.481 180.154 177.584 0.149 0.000 1.188 831 A CA 2.648 54.778 52.037 0.156 0.000 0.631 831 A CB -0.817 18.269 19.000 0.145 0.000 0.822 831 A HN 0.532 nan 8.150 nan 0.000 0.447 832 S N -1.172 114.603 115.700 0.125 0.000 2.368 832 S HA -0.171 4.300 4.470 0.001 0.000 0.224 832 S C 1.953 176.619 174.600 0.111 0.000 1.029 832 S CA 1.208 59.460 58.200 0.087 0.000 0.988 832 S CB -0.718 62.609 63.200 0.212 0.000 0.838 832 S HN 0.717 nan 8.310 nan 0.000 0.462 833 C N 1.582 120.978 119.300 0.161 0.000 2.398 833 C HA -0.087 4.373 4.460 0.001 0.000 0.276 833 C C 2.442 177.475 174.990 0.071 0.000 1.222 833 C CA 0.547 59.658 59.018 0.155 0.000 1.746 833 C CB -1.390 26.430 27.740 0.134 0.000 2.039 833 C HN 0.552 nan 8.230 nan 0.000 0.470 834 I N 1.034 121.615 120.570 0.019 0.000 2.179 834 I HA -0.117 4.054 4.170 0.001 0.000 0.242 834 I C 2.744 178.706 176.117 -0.258 0.000 1.088 834 I CA 1.806 63.091 61.300 -0.025 0.000 1.357 834 I CB -0.949 37.093 38.000 0.071 0.000 1.051 834 I HN 0.448 nan 8.210 nan 0.000 0.409 835 G N 0.487 108.883 108.800 -0.673 0.000 2.450 835 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 835 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 835 G C 1.321 175.727 174.900 -0.823 0.000 1.130 835 G CA 0.592 44.776 45.100 -1.526 0.000 0.760 835 G HN 0.282 nan 8.290 nan 0.000 0.557 836 F N 0.351 120.128 119.950 -0.289 0.000 2.797 836 F HA 0.365 4.893 4.527 0.001 0.000 0.302 836 F C 1.945 177.690 175.800 -0.092 0.000 1.130 836 F CA 0.283 58.197 58.000 -0.143 0.000 1.387 836 F CB 0.601 39.551 39.000 -0.083 0.000 1.107 836 F HN 0.273 nan 8.300 nan 0.000 0.577 837 G N -0.417 108.403 108.800 0.033 0.000 2.159 837 G HA2 -0.210 3.751 3.960 0.001 0.000 0.170 837 G HA3 -0.210 3.751 3.960 0.001 0.000 0.170 837 G C 0.261 175.187 174.900 0.044 0.000 1.007 837 G CA -0.017 45.102 45.100 0.032 0.000 0.672 837 G HN 0.242 nan 8.290 nan 0.000 0.507 838 S N 0.330 116.064 115.700 0.057 0.000 2.537 838 S HA 0.364 4.835 4.470 0.001 0.000 0.286 838 S C 1.180 175.837 174.600 0.096 0.000 1.299 838 S CA 0.481 58.722 58.200 0.068 0.000 1.067 838 S CB 0.446 63.694 63.200 0.080 0.000 0.864 838 S HN 0.266 nan 8.310 nan 0.000 0.494 839 D N 3.347 123.816 120.400 0.116 0.000 2.346 839 D HA 0.142 4.782 4.640 0.001 0.000 0.206 839 D C 0.349 176.852 176.300 0.337 0.000 1.001 839 D CA 0.523 54.663 54.000 0.234 0.000 0.871 839 D CB 0.271 41.189 40.800 0.196 0.000 0.943 839 D HN 0.486 nan 8.370 nan 0.000 0.518 840 M N 1.181 120.920 119.600 0.232 0.000 2.413 840 M HA 0.253 4.733 4.480 0.001 0.000 0.287 840 M C -2.059 174.325 176.300 0.140 0.000 1.186 840 M CA -0.751 54.688 55.300 0.231 0.000 0.927 840 M CB 2.822 35.563 32.600 0.236 0.000 1.715 840 M HN -0.224 nan 8.290 nan 0.000 0.478 841 V N 1.488 121.474 119.914 0.119 0.000 2.656 841 V HA 0.695 4.816 4.120 0.001 0.000 0.307 841 V C -1.041 175.093 176.094 0.067 0.000 1.051 841 V CA -0.823 61.531 62.300 0.090 0.000 0.893 841 V CB 1.800 33.675 31.823 0.086 0.000 0.999 841 V HN 1.033 nan 8.190 nan 0.000 0.426 842 R N 3.196 123.731 120.500 0.058 0.000 2.207 842 R HA 0.762 5.103 4.340 0.001 0.000 0.334 842 R C -0.749 175.552 176.300 0.001 0.000 1.013 842 R CA -0.272 55.843 56.100 0.025 0.000 0.858 842 R CB 1.460 31.776 30.300 0.028 0.000 1.094 842 R HN 1.096 nan 8.270 nan 0.000 0.457 843 V N 1.023 120.918 119.914 -0.032 0.000 2.962 843 V HA 0.426 4.546 4.120 0.001 0.000 0.313 843 V C -0.237 175.807 176.094 -0.083 0.000 1.099 843 V CA -0.689 61.599 62.300 -0.020 0.000 0.971 843 V CB 2.032 33.879 31.823 0.039 0.000 1.028 843 V HN 0.880 nan 8.190 nan 0.000 0.430 844 H N 0.464 119.564 119.070 0.050 0.000 2.337 844 H HA 0.226 4.783 4.556 0.001 0.000 0.311 844 H C 0.623 175.978 175.328 0.045 0.000 1.054 844 H CA 1.441 57.515 56.048 0.043 0.000 1.385 844 H CB 0.304 30.081 29.762 0.026 0.000 1.437 844 H HN 0.784 nan 8.280 nan 0.000 0.553 845 D N 1.185 121.693 120.400 0.180 0.000 2.470 845 D HA 0.004 4.644 4.640 0.001 0.000 0.226 845 D C 1.019 177.372 176.300 0.088 0.000 1.196 845 D CA 0.041 54.108 54.000 0.112 0.000 0.979 845 D CB 0.525 41.377 40.800 0.087 0.000 1.059 845 D HN 0.018 nan 8.370 nan 0.000 0.515 846 V N 4.383 124.350 119.914 0.088 0.000 2.307 846 V HA -0.194 3.927 4.120 0.001 0.000 0.245 846 V C 2.543 178.685 176.094 0.081 0.000 1.045 846 V CA 1.500 63.846 62.300 0.077 0.000 1.024 846 V CB -0.420 31.451 31.823 0.080 0.000 0.651 846 V HN 0.522 nan 8.190 nan 0.000 0.449 847 K N 0.156 120.602 120.400 0.078 0.000 2.032 847 K HA -0.229 4.092 4.320 0.001 0.000 0.209 847 K C 2.048 178.693 176.600 0.075 0.000 1.048 847 K CA 1.999 58.331 56.287 0.074 0.000 0.927 847 K CB -0.166 32.364 32.500 0.050 0.000 0.712 847 K HN 0.461 nan 8.250 nan 0.000 0.441 848 N N 0.294 119.030 118.700 0.060 0.000 2.173 848 N HA -0.101 4.640 4.740 0.001 0.000 0.184 848 N C 1.940 177.471 175.510 0.036 0.000 1.025 848 N CA 1.176 54.251 53.050 0.041 0.000 0.852 848 N CB -0.531 37.972 38.487 0.027 0.000 0.998 848 N HN 0.264 nan 8.380 nan 0.000 0.427 849 C N 0.618 119.944 119.300 0.044 0.000 2.419 849 C HA -0.021 4.440 4.460 0.001 0.000 0.281 849 C C 3.072 178.110 174.990 0.081 0.000 1.336 849 C CA 0.590 59.634 59.018 0.044 0.000 1.770 849 C CB -1.156 26.613 27.740 0.048 0.000 1.929 849 C HN 0.472 nan 8.230 nan 0.000 0.509 850 S N 0.646 116.416 115.700 0.118 0.000 2.370 850 S HA -0.201 4.270 4.470 0.001 0.000 0.226 850 S C 1.879 176.640 174.600 0.267 0.000 1.033 850 S CA 1.603 59.953 58.200 0.250 0.000 1.011 850 S CB -0.166 63.199 63.200 0.275 0.000 0.852 850 S HN 0.695 nan 8.310 nan 0.000 0.457 851 K N 0.690 121.174 120.400 0.141 0.000 2.057 851 K HA -0.000 4.320 4.320 0.001 0.000 0.207 851 K C 2.518 179.153 176.600 0.060 0.000 1.049 851 K CA 1.585 57.922 56.287 0.083 0.000 0.931 851 K CB -0.358 32.173 32.500 0.052 0.000 0.714 851 K HN 0.270 nan 8.250 nan 0.000 0.440 852 S N 1.368 117.095 115.700 0.045 0.000 2.359 852 S HA -0.134 4.337 4.470 0.001 0.000 0.224 852 S C 2.026 176.671 174.600 0.075 0.000 1.035 852 S CA 1.267 59.485 58.200 0.031 0.000 1.018 852 S CB -0.300 62.903 63.200 0.005 0.000 0.876 852 S HN 0.188 nan 8.310 nan 0.000 0.448 853 I N 1.195 121.835 120.570 0.116 0.000 2.208 853 I HA -0.214 3.956 4.170 0.001 0.000 0.245 853 I C 2.498 178.713 176.117 0.164 0.000 1.097 853 I CA 1.219 62.610 61.300 0.152 0.000 1.363 853 I CB -0.233 37.865 38.000 0.164 0.000 1.051 853 I HN 0.163 nan 8.210 nan 0.000 0.413 854 K N 1.237 121.728 120.400 0.153 0.000 2.097 854 K HA -0.114 4.207 4.320 0.001 0.000 0.206 854 K C 1.950 178.559 176.600 0.015 0.000 1.049 854 K CA 1.497 57.807 56.287 0.039 0.000 0.933 854 K CB -0.301 32.157 32.500 -0.070 0.000 0.717 854 K HN 0.215 nan 8.250 nan 0.000 0.442 855 L N -0.412 120.822 121.223 0.019 0.000 2.072 855 L HA -0.074 4.266 4.340 0.001 0.000 0.205 855 L C 2.353 179.213 176.870 -0.017 0.000 1.079 855 L CA 1.202 56.036 54.840 -0.010 0.000 0.752 855 L CB -0.477 41.574 42.059 -0.014 0.000 0.906 855 L HN 0.263 nan 8.230 nan 0.000 0.436 856 A N -0.326 122.522 122.820 0.046 0.000 1.902 856 A HA -0.236 4.085 4.320 0.001 0.000 0.217 856 A C 1.888 179.560 177.584 0.148 0.000 1.181 856 A CA 1.974 54.087 52.037 0.127 0.000 0.623 856 A CB -0.533 18.615 19.000 0.247 0.000 0.818 856 A HN 0.338 nan 8.150 nan 0.000 0.443 857 D N 0.069 120.535 120.400 0.111 0.000 2.117 857 D HA -0.052 4.589 4.640 0.001 0.000 0.197 857 D C 2.237 178.556 176.300 0.032 0.000 0.987 857 D CA 1.520 55.573 54.000 0.087 0.000 0.829 857 D CB -0.392 40.450 40.800 0.070 0.000 0.961 857 D HN 0.415 nan 8.370 nan 0.000 0.460 858 A N 0.478 123.292 122.820 -0.010 0.000 1.877 858 A HA -0.142 4.179 4.320 0.001 0.000 0.216 858 A C 2.378 179.914 177.584 -0.080 0.000 1.186 858 A CA 1.015 53.027 52.037 -0.042 0.000 0.620 858 A CB -0.693 18.276 19.000 -0.052 0.000 0.822 858 A HN 0.197 nan 8.150 nan 0.000 0.443 859 I N -2.250 118.226 120.570 -0.158 0.000 2.163 859 I HA -0.228 3.942 4.170 0.001 0.000 0.240 859 I C 2.316 178.251 176.117 -0.303 0.000 1.081 859 I CA 1.431 62.545 61.300 -0.311 0.000 1.353 859 I CB -0.332 37.335 38.000 -0.554 0.000 1.054 859 I HN 0.392 nan 8.210 nan 0.000 0.407 860 Y N 0.489 120.771 120.300 -0.030 0.000 2.448 860 Y HA 0.024 4.575 4.550 0.001 0.000 0.289 860 Y C 2.171 178.053 175.900 -0.030 0.000 1.114 860 Y CA 0.723 58.800 58.100 -0.038 0.000 1.235 860 Y CB -0.133 38.300 38.460 -0.044 0.000 1.045 860 Y HN 0.003 nan 8.280 nan 0.000 0.554 861 K N -1.271 119.194 120.400 0.107 0.000 2.360 861 K HA 0.287 4.607 4.320 0.001 0.000 0.196 861 K C 1.183 177.793 176.600 0.017 0.000 1.049 861 K CA 0.578 56.900 56.287 0.057 0.000 1.049 861 K CB 0.710 33.243 32.500 0.055 0.000 0.881 861 K HN 0.250 nan 8.250 nan 0.000 0.542 862 G N 2.034 110.834 108.800 0.001 0.000 2.143 862 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 862 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 862 G C -0.012 174.881 174.900 -0.012 0.000 0.991 862 G CA -0.148 44.944 45.100 -0.013 0.000 0.689 862 G HN 0.191 nan 8.290 nan 0.000 0.522 863 L N 1.180 122.398 121.223 -0.008 0.000 2.395 863 L HA 0.383 4.723 4.340 0.001 0.000 0.268 863 L C 0.835 177.692 176.870 -0.023 0.000 1.223 863 L CA -0.056 54.778 54.840 -0.009 0.000 1.093 863 L CB 0.018 42.076 42.059 -0.001 0.000 1.349 863 L HN 0.333 nan 8.230 nan 0.000 0.427 864 E N 0.000 120.186 120.200 -0.024 0.000 2.725 864 E HA 0.000 4.351 4.350 0.001 0.000 0.291 864 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 864 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 864 E HN 0.000 nan 8.360 nan 0.000 0.440