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 3dpl_1_C DATA FIRST_RESID 401 DATA SEQUENCE ESKCPEELAN YCDMLLRKTP LSKKLTSEEI EAKLKEVLKK LKYVQNKDVF DATA SEQUENCE MRYHKAHLTR RLILDISADS EIEENMVEWL REVGMPADYV NKLARMFQDI DATA SEQUENCE KVSEDLNQAF KEMHKNNXXA LPADSVNIKI LNAGAWSRSS EKVFVSLPTE DATA SEQUENCE LEDLIPEVEE FYKKNHSGRK LHWHHLMSNG IITFKNEVGQ YDLEVTTFQL DATA SEQUENCE AVLFAWNQRP REKISFENLK LATELPDAEL RRTLWSLVAF PKLKRQVLLY DATA SEQUENCE EPQVNSPKDF TEGTLFSVNQ EFSLIKNAKV QKRGKINLIG RLQLTTERMR DATA SEQUENCE EEENEGIVQL RILRTQEAII QIMKMRKKIS NAQLQTELVE ILKNMFLPQK DATA SEQUENCE KMIKEQIEWL IEHKYIRRDE SDINTFIYMA 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 401 E HA 0.000 nan 4.350 nan 0.000 0.291 401 E C 0.000 176.544 176.600 -0.093 0.000 1.382 401 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 401 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 402 S N 1.832 117.478 115.700 -0.090 0.000 3.552 402 S HA -0.210 4.299 4.470 0.065 0.000 0.351 402 S C 0.662 175.238 174.600 -0.040 0.000 0.819 402 S CA 1.080 59.238 58.200 -0.070 0.000 1.345 402 S CB -0.824 62.315 63.200 -0.101 0.000 1.425 402 S HN 0.548 nan 8.310 nan 0.000 0.546 403 K N 0.733 121.121 120.400 -0.020 0.000 2.098 403 K HA 0.047 4.406 4.320 0.065 0.000 0.203 403 K C 1.312 177.917 176.600 0.007 0.000 1.051 403 K CA 0.709 56.995 56.287 -0.002 0.000 0.957 403 K CB -0.251 32.251 32.500 0.004 0.000 0.738 403 K HN 0.594 nan 8.250 nan 0.000 0.447 404 C N 4.055 123.359 119.300 0.007 0.000 2.517 404 C HA 0.096 4.595 4.460 0.065 0.000 0.403 404 C C -1.181 173.832 174.990 0.038 0.000 1.467 404 C CA -1.619 57.409 59.018 0.016 0.000 1.542 404 C CB 0.271 28.012 27.740 0.001 0.000 2.482 404 C HN 0.407 nan 8.230 nan 0.000 0.610 405 P HA -0.165 nan 4.420 nan 0.000 0.216 405 P C 1.423 178.831 177.300 0.180 0.000 1.150 405 P CA 1.542 64.726 63.100 0.140 0.000 0.843 405 P CB -0.005 31.789 31.700 0.157 0.000 0.787 406 E N 0.100 120.319 120.200 0.032 0.000 2.072 406 E HA -0.202 4.187 4.350 0.065 0.000 0.191 406 E C 1.840 178.425 176.600 -0.025 0.000 0.985 406 E CA 0.955 57.270 56.400 -0.141 0.000 0.801 406 E CB -0.245 29.206 29.700 -0.416 0.000 0.750 406 E HN 0.274 nan 8.360 nan 0.000 0.452 407 E N 0.448 120.655 120.200 0.011 0.000 2.118 407 E HA -0.195 4.194 4.350 0.065 0.000 0.195 407 E C 2.241 178.928 176.600 0.144 0.000 0.992 407 E CA 0.945 57.376 56.400 0.051 0.000 0.804 407 E CB -0.067 29.645 29.700 0.020 0.000 0.741 407 E HN 0.367 nan 8.360 nan 0.000 0.458 408 L N 0.249 121.582 121.223 0.183 0.000 2.201 408 L HA -0.110 4.269 4.340 0.065 0.000 0.212 408 L C 2.467 179.631 176.870 0.491 0.000 1.105 408 L CA 0.688 55.706 54.840 0.295 0.000 0.775 408 L CB -0.329 41.856 42.059 0.210 0.000 0.913 408 L HN 0.150 nan 8.230 nan 0.000 0.440 409 A N 0.047 123.139 122.820 0.454 0.000 1.898 409 A HA -0.132 4.227 4.320 0.065 0.000 0.214 409 A C 2.014 179.809 177.584 0.351 0.000 1.183 409 A CA 1.110 53.376 52.037 0.382 0.000 0.622 409 A CB -0.343 18.807 19.000 0.250 0.000 0.824 409 A HN 0.376 nan 8.150 nan 0.000 0.444 410 N N -0.849 118.012 118.700 0.268 0.000 2.058 410 N HA -0.197 4.582 4.740 0.065 0.000 0.191 410 N C 1.630 177.182 175.510 0.071 0.000 1.037 410 N CA 1.795 54.895 53.050 0.084 0.000 0.848 410 N CB -0.771 37.775 38.487 0.099 0.000 1.021 410 N HN 0.589 nan 8.380 nan 0.000 0.422 411 Y N 1.793 122.129 120.300 0.061 0.000 2.081 411 Y HA -0.281 4.309 4.550 0.066 0.000 0.280 411 Y C 2.593 178.544 175.900 0.084 0.000 1.163 411 Y CA 1.113 59.249 58.100 0.061 0.000 1.135 411 Y CB -0.804 37.701 38.460 0.074 0.000 0.970 411 Y HN 0.080 nan 8.280 nan 0.000 0.498 412 C N 0.175 119.556 119.300 0.134 0.000 2.413 412 C HA -0.210 4.289 4.460 0.065 0.000 0.276 412 C C 2.583 177.593 174.990 0.033 0.000 1.248 412 C CA 1.673 60.755 59.018 0.107 0.000 1.742 412 C CB -1.340 26.603 27.740 0.338 0.000 2.017 412 C HN 0.753 nan 8.230 nan 0.000 0.481 413 D N -0.174 120.219 120.400 -0.011 0.000 2.117 413 D HA -0.161 4.518 4.640 0.065 0.000 0.198 413 D C 2.029 178.254 176.300 -0.124 0.000 0.982 413 D CA 1.194 55.123 54.000 -0.118 0.000 0.828 413 D CB -0.261 40.249 40.800 -0.485 0.000 0.967 413 D HN 0.289 nan 8.370 nan 0.000 0.464 414 M N -0.425 119.084 119.600 -0.153 0.000 2.346 414 M HA -0.009 4.510 4.480 0.065 0.000 0.263 414 M C 1.545 177.762 176.300 -0.139 0.000 1.064 414 M CA 1.136 56.356 55.300 -0.133 0.000 1.083 414 M CB 0.037 32.562 32.600 -0.125 0.000 1.399 414 M HN 0.163 nan 8.290 nan 0.000 0.435 415 L N -2.026 119.091 121.223 -0.177 0.000 2.354 415 L HA 0.015 4.394 4.340 0.065 0.000 0.212 415 L C 1.641 178.498 176.870 -0.022 0.000 1.091 415 L CA 0.395 55.159 54.840 -0.127 0.000 0.828 415 L CB -0.197 41.749 42.059 -0.188 0.000 0.973 415 L HN 0.243 nan 8.230 nan 0.000 0.461 416 L N -0.883 120.346 121.223 0.010 0.000 2.529 416 L HA 0.110 4.489 4.340 0.065 0.000 0.223 416 L C 1.265 178.158 176.870 0.038 0.000 1.113 416 L CA 0.071 54.946 54.840 0.058 0.000 0.861 416 L CB 0.055 42.180 42.059 0.110 0.000 1.012 416 L HN 0.118 nan 8.230 nan 0.000 0.461 417 R N 1.139 121.643 120.500 0.007 0.000 2.486 417 R HA 0.241 4.620 4.340 0.065 0.000 0.286 417 R C -0.247 176.058 176.300 0.007 0.000 0.999 417 R CA -0.613 55.490 56.100 0.005 0.000 0.993 417 R CB 0.893 31.183 30.300 -0.017 0.000 1.084 417 R HN -0.078 nan 8.270 nan 0.000 0.487 418 K N 2.728 123.138 120.400 0.016 0.000 2.351 418 K HA 0.037 4.396 4.320 0.065 0.000 0.287 418 K C -0.448 176.161 176.600 0.016 0.000 1.068 418 K CA 0.486 56.785 56.287 0.019 0.000 0.998 418 K CB 0.450 32.965 32.500 0.025 0.000 0.968 418 K HN 0.673 nan 8.250 nan 0.000 0.464 419 T N -0.072 114.489 114.554 0.012 0.000 2.843 419 T HA 0.271 4.660 4.350 0.065 0.000 0.302 419 T C -2.388 172.321 174.700 0.015 0.000 1.232 419 T CA -1.943 60.163 62.100 0.011 0.000 1.009 419 T CB 1.805 70.671 68.868 -0.003 0.000 1.254 419 T HN 0.039 nan 8.240 nan 0.000 0.504 420 P HA -0.092 nan 4.420 nan 0.000 0.217 420 P C 1.533 178.845 177.300 0.019 0.000 1.151 420 P CA 0.572 63.685 63.100 0.022 0.000 0.849 420 P CB 0.052 31.766 31.700 0.025 0.000 0.787 421 L N -0.874 120.356 121.223 0.013 0.000 2.095 421 L HA -0.019 4.360 4.340 0.065 0.000 0.204 421 L C 2.382 179.254 176.870 0.002 0.000 1.080 421 L CA 1.926 56.771 54.840 0.009 0.000 0.759 421 L CB -1.568 40.491 42.059 -0.000 0.000 0.914 421 L HN -0.105 nan 8.230 nan 0.000 0.439 422 S N -0.781 114.916 115.700 -0.005 0.000 2.419 422 S HA -0.282 4.227 4.470 0.065 0.000 0.235 422 S C 2.184 176.793 174.600 0.014 0.000 1.019 422 S CA 1.813 60.014 58.200 0.000 0.000 0.982 422 S CB -0.370 62.832 63.200 0.002 0.000 0.789 422 S HN 0.555 nan 8.310 nan 0.000 0.490 423 K N 0.421 120.831 120.400 0.017 0.000 2.186 423 K HA 0.109 4.468 4.320 0.065 0.000 0.202 423 K C 1.040 177.653 176.600 0.021 0.000 1.052 423 K CA 0.673 56.973 56.287 0.021 0.000 0.965 423 K CB 0.005 32.519 32.500 0.023 0.000 0.746 423 K HN 0.244 nan 8.250 nan 0.000 0.457 424 K N 1.259 121.672 120.400 0.020 0.000 2.745 424 K HA 0.190 4.549 4.320 0.065 0.000 0.223 424 K C -0.797 175.816 176.600 0.022 0.000 1.057 424 K CA 0.094 56.394 56.287 0.022 0.000 1.217 424 K CB 0.064 32.578 32.500 0.023 0.000 0.993 424 K HN 0.091 nan 8.250 nan 0.000 0.478 425 L N -0.550 120.686 121.223 0.022 0.000 2.556 425 L HA 0.212 4.591 4.340 0.065 0.000 0.257 425 L C 0.077 176.963 176.870 0.026 0.000 0.955 425 L CA -0.990 53.864 54.840 0.023 0.000 0.850 425 L CB 2.321 44.393 42.059 0.021 0.000 1.398 425 L HN 0.059 nan 8.230 nan 0.000 0.412 426 T N -2.497 112.073 114.554 0.027 0.000 2.847 426 T HA 0.289 4.678 4.350 0.065 0.000 0.279 426 T C 1.067 175.791 174.700 0.040 0.000 0.984 426 T CA -0.277 61.842 62.100 0.031 0.000 0.988 426 T CB 1.573 70.457 68.868 0.027 0.000 1.040 426 T HN 0.517 nan 8.240 nan 0.000 0.528 427 S N 1.087 116.816 115.700 0.048 0.000 2.369 427 S HA -0.199 4.310 4.470 0.065 0.000 0.225 427 S C 1.981 176.622 174.600 0.068 0.000 1.043 427 S CA 2.064 60.305 58.200 0.068 0.000 1.074 427 S CB -0.697 62.545 63.200 0.071 0.000 0.962 427 S HN 0.882 nan 8.310 nan 0.000 0.433 428 E N 1.253 121.482 120.200 0.049 0.000 2.070 428 E HA -0.179 4.210 4.350 0.065 0.000 0.197 428 E C 2.079 178.688 176.600 0.014 0.000 1.004 428 E CA 1.483 57.901 56.400 0.030 0.000 0.805 428 E CB -0.323 29.389 29.700 0.021 0.000 0.744 428 E HN 0.625 nan 8.360 nan 0.000 0.451 429 E N 0.329 120.540 120.200 0.019 0.000 2.031 429 E HA -0.177 4.212 4.350 0.065 0.000 0.193 429 E C 2.235 178.843 176.600 0.013 0.000 0.994 429 E CA 1.163 57.572 56.400 0.014 0.000 0.800 429 E CB -0.282 29.430 29.700 0.020 0.000 0.752 429 E HN 0.244 nan 8.360 nan 0.000 0.447 430 I N 1.190 121.777 120.570 0.028 0.000 2.099 430 I HA -0.323 3.886 4.170 0.065 0.000 0.239 430 I C 2.726 178.860 176.117 0.028 0.000 1.066 430 I CA 1.448 62.769 61.300 0.035 0.000 1.324 430 I CB -0.344 37.694 38.000 0.063 0.000 1.037 430 I HN 0.163 nan 8.210 nan 0.000 0.401 431 E N 1.030 121.256 120.200 0.043 0.000 2.055 431 E HA -0.341 4.048 4.350 0.065 0.000 0.209 431 E C 2.215 178.670 176.600 -0.240 0.000 1.036 431 E CA 2.007 58.373 56.400 -0.058 0.000 0.849 431 E CB -0.186 29.529 29.700 0.024 0.000 0.767 431 E HN 0.491 nan 8.360 nan 0.000 0.461 432 A N 0.851 123.582 122.820 -0.148 0.000 1.917 432 A HA -0.264 4.095 4.320 0.065 0.000 0.219 432 A C 2.017 179.530 177.584 -0.117 0.000 1.182 432 A CA 2.087 54.034 52.037 -0.150 0.000 0.633 432 A CB -0.501 18.450 19.000 -0.082 0.000 0.819 432 A HN 0.234 nan 8.150 nan 0.000 0.448 433 K N -0.531 119.838 120.400 -0.052 0.000 2.148 433 K HA 0.052 4.411 4.320 0.065 0.000 0.204 433 K C 1.786 178.402 176.600 0.027 0.000 1.050 433 K CA 1.066 57.364 56.287 0.019 0.000 0.942 433 K CB -0.312 32.228 32.500 0.066 0.000 0.724 433 K HN 0.457 nan 8.250 nan 0.000 0.446 434 L N 1.162 122.366 121.223 -0.031 0.000 2.201 434 L HA -0.149 4.230 4.340 0.065 0.000 0.212 434 L C 2.122 178.945 176.870 -0.078 0.000 1.105 434 L CA 1.186 56.031 54.840 0.009 0.000 0.775 434 L CB -0.156 41.961 42.059 0.096 0.000 0.913 434 L HN 0.160 nan 8.230 nan 0.000 0.440 435 K N 0.287 120.545 120.400 -0.238 0.000 2.228 435 K HA -0.132 4.227 4.320 0.065 0.000 0.202 435 K C 1.525 178.032 176.600 -0.156 0.000 1.051 435 K CA 0.989 57.116 56.287 -0.267 0.000 0.960 435 K CB 0.041 32.297 32.500 -0.406 0.000 0.743 435 K HN 0.455 nan 8.250 nan 0.000 0.458 436 E N 0.744 120.881 120.200 -0.105 0.000 2.512 436 E HA -0.029 4.361 4.350 0.065 0.000 0.195 436 E C 1.088 177.648 176.600 -0.066 0.000 1.083 436 E CA 0.286 56.636 56.400 -0.083 0.000 0.873 436 E CB 0.204 29.872 29.700 -0.053 0.000 0.897 436 E HN -0.056 nan 8.360 nan 0.000 0.514 437 V N 0.320 120.207 119.914 -0.045 0.000 3.013 437 V HA -0.008 4.151 4.120 0.065 0.000 0.238 437 V C 2.019 178.028 176.094 -0.141 0.000 1.161 437 V CA 0.217 62.495 62.300 -0.036 0.000 1.170 437 V CB -0.072 31.820 31.823 0.115 0.000 0.917 437 V HN 0.280 nan 8.190 nan 0.000 0.478 438 L N 0.229 121.376 121.223 -0.127 0.000 2.141 438 L HA -0.133 4.246 4.340 0.065 0.000 0.209 438 L C 2.466 179.217 176.870 -0.198 0.000 1.094 438 L CA 1.595 56.330 54.840 -0.175 0.000 0.763 438 L CB -0.592 41.426 42.059 -0.068 0.000 0.908 438 L HN 0.300 nan 8.230 nan 0.000 0.437 439 K N 0.949 121.237 120.400 -0.186 0.000 2.025 439 K HA -0.160 4.199 4.320 0.065 0.000 0.207 439 K C 1.978 178.387 176.600 -0.318 0.000 1.049 439 K CA 1.299 57.453 56.287 -0.221 0.000 0.933 439 K CB 0.083 32.465 32.500 -0.195 0.000 0.714 439 K HN 0.189 nan 8.250 nan 0.000 0.438 440 K N 0.747 120.973 120.400 -0.291 0.000 2.519 440 K HA -0.067 4.292 4.320 0.065 0.000 0.196 440 K C 1.802 178.231 176.600 -0.286 0.000 1.041 440 K CA 0.455 56.550 56.287 -0.321 0.000 0.954 440 K CB 0.024 32.406 32.500 -0.197 0.000 0.774 440 K HN 0.201 nan 8.250 nan 0.000 0.480 441 L N 0.769 121.817 121.223 -0.292 0.000 2.141 441 L HA -0.162 4.217 4.340 0.065 0.000 0.209 441 L C 1.654 178.431 176.870 -0.155 0.000 1.094 441 L CA 1.220 55.896 54.840 -0.274 0.000 0.763 441 L CB -0.244 41.590 42.059 -0.374 0.000 0.908 441 L HN 0.117 nan 8.230 nan 0.000 0.437 442 K N -0.650 119.647 120.400 -0.171 0.000 2.574 442 K HA -0.110 4.249 4.320 0.065 0.000 0.193 442 K C 0.995 177.738 176.600 0.239 0.000 1.035 442 K CA 0.876 57.143 56.287 -0.033 0.000 0.982 442 K CB 0.014 32.464 32.500 -0.083 0.000 0.795 442 K HN 0.461 nan 8.250 nan 0.000 0.491 443 Y N -0.260 120.001 120.300 -0.065 0.000 2.481 443 Y HA 0.144 4.733 4.550 0.065 0.000 0.247 443 Y C 0.250 176.121 175.900 -0.047 0.000 1.151 443 Y CA -0.828 57.241 58.100 -0.052 0.000 1.238 443 Y CB 1.179 39.608 38.460 -0.051 0.000 1.179 443 Y HN -0.241 nan 8.280 nan 0.000 0.524 444 V N 2.219 122.190 119.914 0.095 0.000 2.407 444 V HA 0.039 4.198 4.120 0.065 0.000 0.278 444 V C 0.568 176.688 176.094 0.043 0.000 1.037 444 V CA -0.339 61.988 62.300 0.045 0.000 0.900 444 V CB 1.606 33.428 31.823 -0.001 0.000 0.983 444 V HN 0.318 nan 8.190 nan 0.000 0.459 445 Q N 2.712 122.538 119.800 0.042 0.000 2.020 445 Q HA -0.021 4.358 4.340 0.065 0.000 0.198 445 Q C 0.321 176.363 176.000 0.070 0.000 0.974 445 Q CA 1.073 56.898 55.803 0.037 0.000 0.829 445 Q CB -0.116 28.638 28.738 0.026 0.000 0.894 445 Q HN 0.678 nan 8.270 nan 0.000 0.433 446 N N 2.114 120.873 118.700 0.099 0.000 2.868 446 N HA 0.088 4.867 4.740 0.065 0.000 0.252 446 N C 0.342 175.926 175.510 0.123 0.000 1.130 446 N CA 0.100 53.241 53.050 0.151 0.000 1.026 446 N CB 0.749 39.329 38.487 0.155 0.000 1.335 446 N HN 0.191 nan 8.380 nan 0.000 0.516 447 K N 0.159 120.622 120.400 0.106 0.000 2.288 447 K HA -0.099 4.260 4.320 0.065 0.000 0.201 447 K C 1.020 177.671 176.600 0.085 0.000 1.048 447 K CA 0.816 57.153 56.287 0.084 0.000 0.956 447 K CB 0.234 32.757 32.500 0.038 0.000 0.746 447 K HN 0.371 nan 8.250 nan 0.000 0.461 448 D N 0.825 121.266 120.400 0.067 0.000 2.263 448 D HA -0.127 4.552 4.640 0.065 0.000 0.208 448 D C 1.677 177.994 176.300 0.030 0.000 0.971 448 D CA 0.783 54.785 54.000 0.003 0.000 0.867 448 D CB -0.367 40.417 40.800 -0.026 0.000 0.929 448 D HN -0.007 nan 8.370 nan 0.000 0.492 449 V N 0.117 120.096 119.914 0.109 0.000 2.323 449 V HA -0.136 4.023 4.120 0.065 0.000 0.244 449 V C 2.233 178.499 176.094 0.287 0.000 1.041 449 V CA 1.356 63.773 62.300 0.195 0.000 1.025 449 V CB -0.790 31.148 31.823 0.192 0.000 0.656 449 V HN 0.111 nan 8.190 nan 0.000 0.451 450 F N 0.500 120.513 119.950 0.105 0.000 2.075 450 F HA -0.199 4.367 4.527 0.066 0.000 0.297 450 F C 2.357 178.238 175.800 0.134 0.000 1.113 450 F CA 1.938 60.014 58.000 0.127 0.000 1.218 450 F CB -0.286 38.748 39.000 0.057 0.000 0.984 450 F HN 0.021 nan 8.300 nan 0.000 0.472 451 M N -0.169 119.456 119.600 0.042 0.000 2.106 451 M HA -0.251 4.268 4.480 0.065 0.000 0.259 451 M C 2.468 178.747 176.300 -0.034 0.000 1.068 451 M CA 1.868 57.020 55.300 -0.247 0.000 1.100 451 M CB -0.547 31.615 32.600 -0.730 0.000 1.351 451 M HN 0.137 nan 8.290 nan 0.000 0.404 452 R N -0.688 119.786 120.500 -0.043 0.000 2.090 452 R HA -0.122 4.257 4.340 0.065 0.000 0.228 452 R C 1.931 178.107 176.300 -0.207 0.000 1.110 452 R CA 1.472 57.511 56.100 -0.102 0.000 0.973 452 R CB -0.087 30.107 30.300 -0.176 0.000 0.869 452 R HN 0.365 nan 8.270 nan 0.000 0.440 453 Y N -1.114 119.095 120.300 -0.151 0.000 2.337 453 Y HA -0.166 4.423 4.550 0.065 0.000 0.293 453 Y C 2.309 178.014 175.900 -0.326 0.000 1.123 453 Y CA 1.620 59.557 58.100 -0.271 0.000 1.201 453 Y CB -0.287 38.069 38.460 -0.173 0.000 1.011 453 Y HN 0.277 nan 8.280 nan 0.000 0.545 454 H N 0.638 119.588 119.070 -0.200 0.000 2.321 454 H HA -0.150 4.446 4.556 0.066 0.000 0.300 454 H C 2.261 177.534 175.328 -0.092 0.000 1.087 454 H CA 2.176 58.103 56.048 -0.202 0.000 1.319 454 H CB -0.067 29.368 29.762 -0.545 0.000 1.379 454 H HN 0.152 nan 8.280 nan 0.000 0.501 455 K N -0.264 120.045 120.400 -0.151 0.000 2.147 455 K HA -0.097 4.262 4.320 0.065 0.000 0.205 455 K C 2.201 178.630 176.600 -0.285 0.000 1.049 455 K CA 1.026 57.170 56.287 -0.239 0.000 0.936 455 K CB -0.242 32.192 32.500 -0.110 0.000 0.722 455 K HN 0.380 nan 8.250 nan 0.000 0.446 456 A N 0.530 123.177 122.820 -0.288 0.000 1.929 456 A HA -0.140 4.219 4.320 0.065 0.000 0.216 456 A C 1.729 179.192 177.584 -0.201 0.000 1.176 456 A CA 1.193 53.059 52.037 -0.285 0.000 0.628 456 A CB -0.612 18.161 19.000 -0.378 0.000 0.816 456 A HN 0.347 nan 8.150 nan 0.000 0.444 457 H N -0.976 118.027 119.070 -0.113 0.000 2.363 457 H HA -0.058 4.536 4.556 0.064 0.000 0.301 457 H C 2.058 177.307 175.328 -0.130 0.000 1.074 457 H CA 1.602 57.601 56.048 -0.081 0.000 1.354 457 H CB -0.611 29.124 29.762 -0.046 0.000 1.397 457 H HN 0.412 nan 8.280 nan 0.000 0.516 458 L N 0.876 122.015 121.223 -0.139 0.000 2.042 458 L HA -0.167 4.213 4.340 0.065 0.000 0.210 458 L C 2.185 178.983 176.870 -0.121 0.000 1.076 458 L CA 1.767 56.491 54.840 -0.194 0.000 0.749 458 L CB -0.857 40.979 42.059 -0.371 0.000 0.893 458 L HN 0.151 nan 8.230 nan 0.000 0.432 459 T N -0.393 114.073 114.554 -0.147 0.000 2.652 459 T HA -0.222 4.167 4.350 0.065 0.000 0.267 459 T C 1.975 176.747 174.700 0.120 0.000 1.039 459 T CA 1.868 63.948 62.100 -0.033 0.000 1.153 459 T CB -0.271 68.530 68.868 -0.111 0.000 0.863 459 T HN 0.373 nan 8.240 nan 0.000 0.428 460 R N 0.705 121.246 120.500 0.069 0.000 2.083 460 R HA -0.007 4.372 4.340 0.065 0.000 0.237 460 R C 2.801 179.140 176.300 0.065 0.000 1.137 460 R CA 1.235 57.383 56.100 0.079 0.000 0.951 460 R CB -0.255 30.093 30.300 0.080 0.000 0.851 460 R HN 0.364 nan 8.270 nan 0.000 0.434 461 R N 0.510 121.041 120.500 0.052 0.000 2.105 461 R HA -0.109 4.270 4.340 0.065 0.000 0.239 461 R C 2.286 178.609 176.300 0.038 0.000 1.135 461 R CA 1.233 57.356 56.100 0.039 0.000 0.967 461 R CB -0.282 30.037 30.300 0.033 0.000 0.861 461 R HN 0.261 nan 8.270 nan 0.000 0.442 462 L N -0.117 121.141 121.223 0.059 0.000 2.209 462 L HA -0.018 4.361 4.340 0.065 0.000 0.207 462 L C 2.271 179.135 176.870 -0.010 0.000 1.094 462 L CA 0.648 55.515 54.840 0.045 0.000 0.790 462 L CB -0.158 41.966 42.059 0.109 0.000 0.932 462 L HN 0.138 nan 8.230 nan 0.000 0.447 463 I N -0.112 120.478 120.570 0.033 0.000 2.546 463 I HA -0.222 3.987 4.170 0.065 0.000 0.255 463 I C 1.756 177.844 176.117 -0.049 0.000 1.163 463 I CA 1.255 62.519 61.300 -0.061 0.000 1.457 463 I CB 0.153 38.168 38.000 0.024 0.000 1.092 463 I HN 0.251 nan 8.210 nan 0.000 0.434 464 L N -0.326 120.890 121.223 -0.013 0.000 2.640 464 L HA 0.136 4.515 4.340 0.065 0.000 0.230 464 L C -0.091 176.773 176.870 -0.011 0.000 1.123 464 L CA -0.006 54.825 54.840 -0.016 0.000 0.900 464 L CB -0.003 42.054 42.059 -0.003 0.000 1.146 464 L HN 0.182 nan 8.230 nan 0.000 0.484 465 D N 1.563 121.957 120.400 -0.010 0.000 2.723 465 D HA -0.199 4.480 4.640 0.065 0.000 0.236 465 D C 0.605 176.913 176.300 0.013 0.000 1.138 465 D CA 1.049 55.049 54.000 0.000 0.000 0.676 465 D CB -0.866 39.930 40.800 -0.007 0.000 1.069 465 D HN 0.550 nan 8.370 nan 0.000 0.430 466 I N -3.077 117.505 120.570 0.020 0.000 3.654 466 I HA 0.185 4.394 4.170 0.065 0.000 0.337 466 I C 0.189 176.325 176.117 0.031 0.000 1.568 466 I CA -0.564 60.751 61.300 0.024 0.000 1.115 466 I CB 0.583 38.596 38.000 0.021 0.000 1.300 466 I HN -0.256 nan 8.210 nan 0.000 0.471 467 S N 1.447 117.171 115.700 0.041 0.000 2.565 467 S HA 0.527 5.037 4.470 0.065 0.000 0.274 467 S C 1.301 175.929 174.600 0.047 0.000 1.309 467 S CA 0.030 58.262 58.200 0.054 0.000 1.043 467 S CB 2.052 65.298 63.200 0.077 0.000 0.939 467 S HN 0.559 nan 8.310 nan 0.000 0.504 468 A N 1.615 124.463 122.820 0.047 0.000 2.021 468 A HA 0.153 4.512 4.320 0.065 0.000 0.216 468 A C 0.420 178.031 177.584 0.045 0.000 1.163 468 A CA 0.720 52.782 52.037 0.042 0.000 0.676 468 A CB 0.111 19.133 19.000 0.038 0.000 0.818 468 A HN 0.697 nan 8.150 nan 0.000 0.453 469 D N -1.468 118.964 120.400 0.054 0.000 2.478 469 D HA 0.224 4.903 4.640 0.065 0.000 0.240 469 D C 0.836 177.164 176.300 0.047 0.000 1.364 469 D CA 0.545 54.574 54.000 0.049 0.000 0.987 469 D CB 1.688 42.520 40.800 0.054 0.000 1.328 469 D HN 0.159 nan 8.370 nan 0.000 0.584 470 S N 2.150 117.877 115.700 0.044 0.000 2.402 470 S HA -0.249 4.260 4.470 0.065 0.000 0.233 470 S C 1.535 176.133 174.600 -0.004 0.000 1.030 470 S CA 1.109 59.338 58.200 0.048 0.000 1.003 470 S CB 0.225 63.453 63.200 0.046 0.000 0.813 470 S HN 0.430 nan 8.310 nan 0.000 0.477 471 E N 1.869 122.060 120.200 -0.016 0.000 1.998 471 E HA -0.026 4.363 4.350 0.065 0.000 0.196 471 E C 1.892 178.427 176.600 -0.109 0.000 1.003 471 E CA 1.652 58.017 56.400 -0.058 0.000 0.829 471 E CB -0.675 29.015 29.700 -0.016 0.000 0.777 471 E HN 0.583 nan 8.360 nan 0.000 0.460 472 I N 0.678 121.226 120.570 -0.037 0.000 2.145 472 I HA -0.335 3.874 4.170 0.065 0.000 0.244 472 I C 2.495 178.528 176.117 -0.140 0.000 1.075 472 I CA 1.742 63.020 61.300 -0.036 0.000 1.332 472 I CB -0.511 37.572 38.000 0.138 0.000 1.033 472 I HN 0.269 nan 8.210 nan 0.000 0.410 473 E N 1.370 121.554 120.200 -0.027 0.000 2.065 473 E HA -0.276 4.113 4.350 0.065 0.000 0.201 473 E C 1.993 178.529 176.600 -0.106 0.000 1.016 473 E CA 1.980 58.407 56.400 0.044 0.000 0.818 473 E CB -0.098 29.699 29.700 0.162 0.000 0.749 473 E HN 0.477 nan 8.360 nan 0.000 0.453 474 E N -0.556 119.448 120.200 -0.326 0.000 2.107 474 E HA -0.079 4.310 4.350 0.065 0.000 0.191 474 E C 1.805 178.030 176.600 -0.624 0.000 0.982 474 E CA 0.738 56.698 56.400 -0.733 0.000 0.809 474 E CB -0.069 29.231 29.700 -0.667 0.000 0.756 474 E HN 0.245 nan 8.360 nan 0.000 0.459 475 N N 0.576 118.896 118.700 -0.633 0.000 2.520 475 N HA -0.136 4.643 4.740 0.065 0.000 0.185 475 N C 1.623 176.306 175.510 -1.380 0.000 1.068 475 N CA 0.660 53.156 53.050 -0.923 0.000 0.911 475 N CB -0.025 37.893 38.487 -0.947 0.000 0.961 475 N HN 0.158 nan 8.380 nan 0.000 0.446 476 M N 0.392 119.430 119.600 -0.936 0.000 2.229 476 M HA -0.033 4.487 4.480 0.065 0.000 0.264 476 M C 1.623 177.853 176.300 -0.116 0.000 1.063 476 M CA 0.972 56.043 55.300 -0.382 0.000 1.114 476 M CB -0.166 32.456 32.600 0.037 0.000 1.387 476 M HN -0.169 nan 8.290 nan 0.000 0.420 477 V N -0.146 119.655 119.914 -0.189 0.000 2.490 477 V HA -0.213 3.946 4.120 0.065 0.000 0.250 477 V C 2.244 178.307 176.094 -0.052 0.000 1.061 477 V CA 1.931 64.190 62.300 -0.068 0.000 1.064 477 V CB -0.814 30.927 31.823 -0.138 0.000 0.670 477 V HN 0.433 nan 8.190 nan 0.000 0.461 478 E N -0.847 119.259 120.200 -0.156 0.000 2.122 478 E HA -0.099 4.290 4.350 0.065 0.000 0.190 478 E C 1.963 178.631 176.600 0.113 0.000 0.977 478 E CA 0.783 57.151 56.400 -0.053 0.000 0.820 478 E CB -0.179 29.454 29.700 -0.111 0.000 0.770 478 E HN 0.625 nan 8.360 nan 0.000 0.462 479 W N 0.508 121.822 121.300 0.022 0.000 2.350 479 W HA -0.085 4.616 4.660 0.068 0.000 0.289 479 W C 1.714 178.256 176.519 0.038 0.000 1.215 479 W CA 0.660 58.019 57.345 0.025 0.000 1.236 479 W CB -0.939 28.538 29.460 0.027 0.000 1.130 479 W HN 0.164 nan 8.180 nan 0.000 0.541 480 L N -0.440 120.948 121.223 0.275 0.000 2.131 480 L HA -0.059 4.320 4.340 0.065 0.000 0.206 480 L C 2.646 179.619 176.870 0.172 0.000 1.087 480 L CA 0.997 55.971 54.840 0.223 0.000 0.767 480 L CB -0.751 41.464 42.059 0.261 0.000 0.917 480 L HN -0.123 nan 8.230 nan 0.000 0.441 481 R N 0.560 121.146 120.500 0.144 0.000 2.148 481 R HA -0.157 4.222 4.340 0.065 0.000 0.227 481 R C 1.953 178.310 176.300 0.095 0.000 1.103 481 R CA 1.215 57.380 56.100 0.108 0.000 0.983 481 R CB 0.088 30.433 30.300 0.076 0.000 0.874 481 R HN 0.452 nan 8.270 nan 0.000 0.451 482 E N 0.133 120.399 120.200 0.111 0.000 2.008 482 E HA -0.138 4.251 4.350 0.065 0.000 0.191 482 E C 1.763 178.399 176.600 0.059 0.000 0.986 482 E CA 1.481 57.933 56.400 0.087 0.000 0.807 482 E CB -0.174 29.591 29.700 0.109 0.000 0.766 482 E HN 0.298 nan 8.360 nan 0.000 0.450 483 V N -0.895 119.054 119.914 0.058 0.000 3.244 483 V HA 0.017 4.176 4.120 0.065 0.000 0.273 483 V C 1.349 177.454 176.094 0.019 0.000 1.180 483 V CA 1.165 63.475 62.300 0.017 0.000 1.182 483 V CB -1.333 30.485 31.823 -0.008 0.000 0.796 483 V HN 0.508 nan 8.190 nan 0.000 0.543 484 G N -1.648 107.178 108.800 0.043 0.000 2.176 484 G HA2 -0.221 3.778 3.960 0.065 0.000 0.232 484 G HA3 -0.221 3.778 3.960 0.065 0.000 0.232 484 G C -0.037 174.896 174.900 0.056 0.000 0.986 484 G CA 0.095 45.220 45.100 0.041 0.000 0.643 484 G HN 0.390 nan 8.290 nan 0.000 0.522 485 M N 1.661 121.312 119.600 0.085 0.000 2.252 485 M HA 0.227 4.746 4.480 0.065 0.000 0.321 485 M C -1.420 174.955 176.300 0.124 0.000 1.070 485 M CA -1.858 53.510 55.300 0.113 0.000 1.143 485 M CB -0.674 32.051 32.600 0.209 0.000 1.498 485 M HN 0.142 nan 8.290 nan 0.000 0.445 486 P HA 0.070 nan 4.420 nan 0.000 0.267 486 P C -0.036 177.347 177.300 0.138 0.000 1.200 486 P CA 0.040 63.209 63.100 0.114 0.000 0.772 486 P CB 0.226 31.989 31.700 0.105 0.000 0.855 487 A N 2.934 125.809 122.820 0.092 0.000 2.070 487 A HA -0.183 4.176 4.320 0.065 0.000 0.220 487 A C 1.500 179.125 177.584 0.069 0.000 1.159 487 A CA 1.817 53.899 52.037 0.074 0.000 0.656 487 A CB -1.009 18.021 19.000 0.049 0.000 0.800 487 A HN 0.507 nan 8.150 nan 0.000 0.453 488 D N -2.102 118.348 120.400 0.083 0.000 2.162 488 D HA -0.075 4.604 4.640 0.065 0.000 0.203 488 D C 1.633 177.984 176.300 0.085 0.000 0.967 488 D CA 1.254 55.295 54.000 0.068 0.000 0.840 488 D CB -0.284 40.555 40.800 0.065 0.000 0.972 488 D HN 0.598 nan 8.370 nan 0.000 0.482 489 Y N 1.272 121.583 120.300 0.018 0.000 2.153 489 Y HA -0.134 4.457 4.550 0.067 0.000 0.289 489 Y C 2.062 177.982 175.900 0.033 0.000 1.127 489 Y CA 1.000 59.112 58.100 0.020 0.000 1.131 489 Y CB -0.440 38.047 38.460 0.045 0.000 0.995 489 Y HN -0.189 nan 8.280 nan 0.000 0.505 490 V N 1.123 121.069 119.914 0.052 0.000 2.407 490 V HA -0.342 3.817 4.120 0.065 0.000 0.248 490 V C 1.935 177.992 176.094 -0.061 0.000 1.055 490 V CA 2.350 64.640 62.300 -0.018 0.000 1.049 490 V CB -0.832 31.047 31.823 0.094 0.000 0.662 490 V HN 0.489 nan 8.190 nan 0.000 0.455 491 N N 0.351 119.033 118.700 -0.030 0.000 2.188 491 N HA -0.182 4.597 4.740 0.065 0.000 0.184 491 N C 1.796 177.268 175.510 -0.064 0.000 1.018 491 N CA 1.291 54.324 53.050 -0.029 0.000 0.858 491 N CB -0.100 38.382 38.487 -0.007 0.000 0.989 491 N HN 0.623 nan 8.380 nan 0.000 0.426 492 K N 0.896 121.224 120.400 -0.119 0.000 2.288 492 K HA -0.033 4.326 4.320 0.065 0.000 0.201 492 K C 1.747 178.220 176.600 -0.211 0.000 1.048 492 K CA 0.646 56.838 56.287 -0.158 0.000 0.956 492 K CB -0.096 32.298 32.500 -0.176 0.000 0.746 492 K HN 0.185 nan 8.250 nan 0.000 0.461 493 L N 1.294 122.376 121.223 -0.235 0.000 2.005 493 L HA -0.100 4.279 4.340 0.065 0.000 0.207 493 L C 2.813 179.724 176.870 0.067 0.000 1.072 493 L CA 1.240 55.975 54.840 -0.175 0.000 0.744 493 L CB -0.665 41.301 42.059 -0.155 0.000 0.895 493 L HN 0.309 nan 8.230 nan 0.000 0.433 494 A N -0.253 122.627 122.820 0.101 0.000 1.978 494 A HA -0.244 4.115 4.320 0.065 0.000 0.220 494 A C 2.364 180.059 177.584 0.184 0.000 1.170 494 A CA 1.536 53.689 52.037 0.194 0.000 0.636 494 A CB -0.576 18.455 19.000 0.052 0.000 0.810 494 A HN 0.310 nan 8.150 nan 0.000 0.448 495 R N -1.324 119.208 120.500 0.054 0.000 2.120 495 R HA -0.026 4.353 4.340 0.065 0.000 0.234 495 R C 2.089 178.412 176.300 0.039 0.000 1.123 495 R CA 1.542 57.658 56.100 0.027 0.000 0.975 495 R CB -0.264 30.014 30.300 -0.037 0.000 0.866 495 R HN 0.598 nan 8.270 nan 0.000 0.446 496 M N -0.922 118.640 119.600 -0.063 0.000 2.229 496 M HA -0.107 4.412 4.480 0.065 0.000 0.264 496 M C 1.390 177.702 176.300 0.020 0.000 1.063 496 M CA 1.526 56.767 55.300 -0.098 0.000 1.114 496 M CB -0.046 32.210 32.600 -0.573 0.000 1.387 496 M HN 0.075 nan 8.290 nan 0.000 0.420 497 F N 0.367 120.374 119.950 0.095 0.000 2.206 497 F HA -0.161 4.403 4.527 0.062 0.000 0.298 497 F C 2.511 178.355 175.800 0.073 0.000 1.090 497 F CA 1.187 59.237 58.000 0.083 0.000 1.323 497 F CB -0.591 38.422 39.000 0.021 0.000 1.028 497 F HN 0.132 nan 8.300 nan 0.000 0.492 498 Q N 0.314 120.252 119.800 0.231 0.000 2.050 498 Q HA -0.203 4.176 4.340 0.065 0.000 0.202 498 Q C 1.800 177.868 176.000 0.113 0.000 0.980 498 Q CA 1.721 57.608 55.803 0.141 0.000 0.840 498 Q CB -0.288 28.513 28.738 0.105 0.000 0.898 498 Q HN 0.312 nan 8.270 nan 0.000 0.424 499 D N 0.345 120.831 120.400 0.142 0.000 2.149 499 D HA -0.161 4.518 4.640 0.065 0.000 0.198 499 D C 1.771 178.077 176.300 0.009 0.000 0.990 499 D CA 0.944 55.017 54.000 0.122 0.000 0.839 499 D CB -0.060 40.936 40.800 0.328 0.000 0.948 499 D HN 0.202 nan 8.370 nan 0.000 0.460 500 I N 0.779 121.362 120.570 0.021 0.000 2.252 500 I HA -0.205 4.004 4.170 0.065 0.000 0.245 500 I C 2.334 178.440 176.117 -0.017 0.000 1.102 500 I CA 0.849 62.106 61.300 -0.073 0.000 1.385 500 I CB -0.642 37.335 38.000 -0.038 0.000 1.064 500 I HN -0.019 nan 8.210 nan 0.000 0.414 501 K N 1.383 121.809 120.400 0.044 0.000 2.063 501 K HA -0.131 4.228 4.320 0.065 0.000 0.208 501 K C 1.926 178.549 176.600 0.037 0.000 1.048 501 K CA 1.466 57.783 56.287 0.050 0.000 0.928 501 K CB -0.380 32.163 32.500 0.072 0.000 0.713 501 K HN 0.086 nan 8.250 nan 0.000 0.442 502 V N 0.569 120.504 119.914 0.035 0.000 2.515 502 V HA -0.178 3.981 4.120 0.065 0.000 0.250 502 V C 2.397 178.510 176.094 0.032 0.000 1.058 502 V CA 1.926 64.249 62.300 0.040 0.000 1.064 502 V CB -0.436 31.409 31.823 0.036 0.000 0.675 502 V HN 0.535 nan 8.190 nan 0.000 0.461 503 S N -0.449 115.240 115.700 -0.020 0.000 2.387 503 S HA -0.164 4.346 4.470 0.065 0.000 0.226 503 S C 1.903 176.496 174.600 -0.013 0.000 1.026 503 S CA 1.420 59.589 58.200 -0.051 0.000 0.972 503 S CB -0.150 62.949 63.200 -0.168 0.000 0.814 503 S HN 0.719 nan 8.310 nan 0.000 0.477 504 E N 0.316 120.513 120.200 -0.005 0.000 2.208 504 E HA -0.076 4.313 4.350 0.065 0.000 0.193 504 E C 1.420 178.050 176.600 0.050 0.000 0.988 504 E CA 0.860 57.269 56.400 0.014 0.000 0.828 504 E CB -0.032 29.674 29.700 0.010 0.000 0.763 504 E HN 0.533 nan 8.360 nan 0.000 0.478 505 D N 0.795 121.234 120.400 0.065 0.000 2.103 505 D HA -0.110 4.569 4.640 0.065 0.000 0.199 505 D C 1.958 178.340 176.300 0.137 0.000 0.978 505 D CA 0.560 54.613 54.000 0.088 0.000 0.829 505 D CB -0.037 40.813 40.800 0.083 0.000 0.981 505 D HN 0.087 nan 8.370 nan 0.000 0.464 506 L N 1.381 122.703 121.223 0.164 0.000 2.265 506 L HA -0.132 4.247 4.340 0.065 0.000 0.215 506 L C 1.634 178.661 176.870 0.262 0.000 1.117 506 L CA 1.287 56.295 54.840 0.281 0.000 0.782 506 L CB -0.522 41.708 42.059 0.286 0.000 0.914 506 L HN -0.088 nan 8.230 nan 0.000 0.441 507 N N -0.886 117.895 118.700 0.135 0.000 2.080 507 N HA -0.199 4.580 4.740 0.065 0.000 0.189 507 N C 1.825 177.411 175.510 0.126 0.000 1.036 507 N CA 1.780 54.885 53.050 0.092 0.000 0.846 507 N CB -0.111 38.401 38.487 0.042 0.000 1.015 507 N HN 0.479 nan 8.380 nan 0.000 0.423 508 Q N -0.205 119.657 119.800 0.104 0.000 2.020 508 Q HA -0.054 4.325 4.340 0.065 0.000 0.202 508 Q C 2.105 178.161 176.000 0.093 0.000 0.982 508 Q CA 1.619 57.471 55.803 0.081 0.000 0.838 508 Q CB -0.394 28.384 28.738 0.067 0.000 0.899 508 Q HN 0.519 nan 8.270 nan 0.000 0.423 509 A N 0.392 123.308 122.820 0.160 0.000 2.104 509 A HA -0.237 4.122 4.320 0.065 0.000 0.223 509 A C 1.763 179.454 177.584 0.177 0.000 1.164 509 A CA 1.535 53.712 52.037 0.233 0.000 0.659 509 A CB -0.649 18.576 19.000 0.375 0.000 0.808 509 A HN 0.483 nan 8.150 nan 0.000 0.465 510 F N -0.087 119.724 119.950 -0.231 0.000 2.188 510 F HA 0.112 4.630 4.527 -0.016 0.000 0.289 510 F C 2.031 177.659 175.800 -0.286 0.000 1.082 510 F CA 1.409 58.978 58.000 -0.718 0.000 1.282 510 F CB -0.225 38.188 39.000 -0.979 0.000 1.060 510 F HN 0.062 nan 8.300 nan 0.000 0.493 511 K N 0.202 120.501 120.400 -0.170 0.000 2.113 511 K HA -0.222 4.137 4.320 0.065 0.000 0.208 511 K C 1.971 178.466 176.600 -0.175 0.000 1.047 511 K CA 2.080 58.264 56.287 -0.173 0.000 0.928 511 K CB -0.230 32.261 32.500 -0.015 0.000 0.716 511 K HN 0.448 nan 8.250 nan 0.000 0.446 512 E N 0.236 120.369 120.200 -0.112 0.000 2.057 512 E HA -0.023 4.366 4.350 0.065 0.000 0.190 512 E C 1.957 178.512 176.600 -0.074 0.000 0.969 512 E CA 0.200 56.558 56.400 -0.070 0.000 0.812 512 E CB 0.034 29.723 29.700 -0.018 0.000 0.777 512 E HN 0.168 nan 8.360 nan 0.000 0.455 513 M N 0.723 120.290 119.600 -0.055 0.000 2.255 513 M HA -0.205 4.314 4.480 0.065 0.000 0.259 513 M C 0.348 176.644 176.300 -0.008 0.000 1.071 513 M CA 1.657 56.960 55.300 0.004 0.000 1.074 513 M CB -0.198 32.460 32.600 0.096 0.000 1.384 513 M HN 0.024 nan 8.290 nan 0.000 0.415 514 H N 0.752 119.614 119.070 -0.346 0.000 2.351 514 H HA 0.295 4.883 4.556 0.054 0.000 0.232 514 H C 0.462 175.627 175.328 -0.272 0.000 1.452 514 H CA -0.260 55.563 56.048 -0.375 0.000 1.236 514 H CB 0.317 29.643 29.762 -0.727 0.000 1.579 514 H HN 0.078 nan 8.280 nan 0.000 0.535 515 K N -0.079 120.207 120.400 -0.191 0.000 2.365 515 K HA 0.032 4.391 4.320 0.065 0.000 0.197 515 K C 0.687 177.166 176.600 -0.202 0.000 1.042 515 K CA 0.112 56.302 56.287 -0.162 0.000 0.987 515 K CB 0.252 32.691 32.500 -0.101 0.000 0.779 515 K HN 0.409 nan 8.250 nan 0.000 0.484 516 N N 1.920 120.452 118.700 -0.279 0.000 2.524 516 N HA 0.026 4.805 4.740 0.065 0.000 0.283 516 N C -0.583 174.665 175.510 -0.437 0.000 1.142 516 N CA 0.141 53.024 53.050 -0.278 0.000 0.984 516 N CB 0.869 39.224 38.487 -0.220 0.000 1.155 516 N HN -0.019 nan 8.380 nan 0.000 0.467 521 L N -0.672 120.562 121.223 0.018 0.000 2.671 521 L HA 0.445 4.824 4.340 0.065 0.000 0.259 521 L C -2.907 173.966 176.870 0.005 0.000 1.021 521 L CA -1.991 52.859 54.840 0.018 0.000 0.871 521 L CB 2.173 44.248 42.059 0.026 0.000 1.472 521 L HN -0.094 nan 8.230 nan 0.000 0.410 522 P HA 0.105 nan 4.420 nan 0.000 0.266 522 P C 0.530 177.825 177.300 -0.007 0.000 1.419 522 P CA 0.280 63.377 63.100 -0.006 0.000 1.112 522 P CB 0.755 32.454 31.700 -0.001 0.000 1.438 523 A N 4.256 127.062 122.820 -0.023 0.000 1.818 523 A HA -0.394 3.965 4.320 0.065 0.000 0.310 523 A C 2.227 179.807 177.584 -0.007 0.000 3.572 523 A CA 2.608 54.625 52.037 -0.033 0.000 0.984 523 A CB -1.757 17.201 19.000 -0.071 0.000 0.719 523 A HN 0.441 nan 8.150 nan 0.000 0.500 524 D N -0.526 119.868 120.400 -0.010 0.000 2.265 524 D HA -0.107 4.572 4.640 0.065 0.000 0.208 524 D C 2.114 178.424 176.300 0.018 0.000 0.977 524 D CA 1.614 55.617 54.000 0.005 0.000 0.871 524 D CB -0.264 40.535 40.800 -0.001 0.000 0.925 524 D HN 0.669 nan 8.370 nan 0.000 0.485 525 S N -0.895 114.815 115.700 0.017 0.000 2.595 525 S HA -0.014 4.495 4.470 0.065 0.000 0.235 525 S C 0.753 175.369 174.600 0.027 0.000 0.974 525 S CA -0.189 58.023 58.200 0.020 0.000 0.942 525 S CB 0.133 63.343 63.200 0.017 0.000 0.766 525 S HN -0.034 nan 8.310 nan 0.000 0.536 526 V N 3.051 122.993 119.914 0.047 0.000 2.378 526 V HA 0.426 4.586 4.120 0.065 0.000 0.288 526 V C -0.581 175.564 176.094 0.084 0.000 1.016 526 V CA -0.926 61.414 62.300 0.067 0.000 0.840 526 V CB 1.275 33.164 31.823 0.110 0.000 0.994 526 V HN 0.364 nan 8.190 nan 0.000 0.431 527 N N 4.863 123.590 118.700 0.044 0.000 2.417 527 N HA 0.707 5.486 4.740 0.065 0.000 0.300 527 N C -0.924 174.584 175.510 -0.004 0.000 1.102 527 N CA -0.403 52.664 53.050 0.029 0.000 0.886 527 N CB 2.845 41.336 38.487 0.007 0.000 1.203 527 N HN 0.478 nan 8.380 nan 0.000 0.496 528 I N 0.480 121.028 120.570 -0.037 0.000 2.730 528 I HA 0.366 4.575 4.170 0.065 0.000 0.298 528 I C -0.324 175.727 176.117 -0.111 0.000 1.089 528 I CA -0.686 60.559 61.300 -0.092 0.000 1.041 528 I CB 2.640 40.509 38.000 -0.219 0.000 1.235 528 I HN 0.183 nan 8.210 nan 0.000 0.423 529 K N 5.839 126.150 120.400 -0.148 0.000 2.578 529 K HA 0.631 4.990 4.320 0.065 0.000 0.250 529 K C -1.722 174.698 176.600 -0.299 0.000 0.955 529 K CA -0.383 55.778 56.287 -0.210 0.000 0.825 529 K CB 1.637 34.009 32.500 -0.213 0.000 1.151 529 K HN 0.518 nan 8.250 nan 0.000 0.432 530 I N 6.651 127.023 120.570 -0.331 0.000 2.411 530 I HA 0.338 4.547 4.170 0.065 0.000 0.284 530 I C -0.921 174.956 176.117 -0.401 0.000 1.012 530 I CA -0.712 60.332 61.300 -0.428 0.000 1.119 530 I CB 1.118 38.808 38.000 -0.516 0.000 1.261 530 I HN 0.391 nan 8.210 nan 0.000 0.448 531 L N 5.039 125.987 121.223 -0.458 0.000 2.323 531 L HA 0.475 4.854 4.340 0.065 0.000 0.265 531 L C -0.178 176.557 176.870 -0.226 0.000 1.012 531 L CA -1.057 53.498 54.840 -0.475 0.000 0.820 531 L CB 1.955 43.340 42.059 -1.123 0.000 1.334 531 L HN 0.583 nan 8.230 nan 0.000 0.427 532 N N 0.674 119.365 118.700 -0.015 0.000 2.492 532 N HA 0.202 4.981 4.740 0.065 0.000 0.262 532 N C 0.594 176.155 175.510 0.084 0.000 1.202 532 N CA 0.223 53.298 53.050 0.041 0.000 0.926 532 N CB 1.261 39.788 38.487 0.067 0.000 1.078 532 N HN 0.724 nan 8.380 nan 0.000 0.454 533 A N 3.117 125.921 122.820 -0.027 0.000 1.858 533 A HA -0.034 4.325 4.320 0.065 0.000 0.216 533 A C 2.179 179.724 177.584 -0.066 0.000 1.190 533 A CA 1.639 53.628 52.037 -0.081 0.000 0.617 533 A CB -1.671 17.234 19.000 -0.159 0.000 0.827 533 A HN 0.859 nan 8.150 nan 0.000 0.443 534 G N -0.832 107.929 108.800 -0.064 0.000 2.550 534 G HA2 -0.070 3.929 3.960 0.065 0.000 0.222 534 G HA3 -0.070 3.929 3.960 0.065 0.000 0.222 534 G C 1.440 176.273 174.900 -0.112 0.000 1.113 534 G CA 1.700 46.752 45.100 -0.081 0.000 0.748 534 G HN 0.996 nan 8.290 nan 0.000 0.585 535 A N -1.508 121.244 122.820 -0.113 0.000 2.167 535 A HA 0.389 4.748 4.320 0.065 0.000 0.208 535 A C 1.763 179.062 177.584 -0.475 0.000 1.198 535 A CA 0.343 52.205 52.037 -0.292 0.000 0.863 535 A CB -0.043 18.749 19.000 -0.346 0.000 0.904 535 A HN 0.403 nan 8.150 nan 0.000 0.484 536 W N -0.056 121.142 121.300 -0.170 0.000 3.058 536 W HA 0.363 5.071 4.660 0.081 0.000 0.306 536 W C 1.065 177.464 176.519 -0.201 0.000 1.188 536 W CA 0.379 57.616 57.345 -0.180 0.000 1.651 536 W CB 0.377 29.724 29.460 -0.187 0.000 1.051 536 W HN 0.194 nan 8.180 nan 0.000 0.592 537 S N 1.390 117.056 115.700 -0.056 0.000 2.513 537 S HA 0.331 4.840 4.470 0.065 0.000 0.276 537 S C 1.038 175.572 174.600 -0.110 0.000 1.254 537 S CA -0.341 57.777 58.200 -0.137 0.000 1.053 537 S CB 0.957 64.045 63.200 -0.186 0.000 0.958 537 S HN 0.157 nan 8.310 nan 0.000 0.491 538 R N 2.131 122.585 120.500 -0.076 0.000 2.394 538 R HA 0.229 4.608 4.340 0.065 0.000 0.220 538 R C 0.160 176.424 176.300 -0.060 0.000 0.887 538 R CA -0.039 56.012 56.100 -0.083 0.000 1.034 538 R CB 0.619 30.870 30.300 -0.081 0.000 1.179 538 R HN 0.564 nan 8.270 nan 0.000 0.561 539 S N -0.217 115.467 115.700 -0.027 0.000 2.568 539 S HA 0.224 4.733 4.470 0.065 0.000 0.302 539 S C 0.830 175.418 174.600 -0.020 0.000 1.082 539 S CA -0.613 57.583 58.200 -0.007 0.000 1.009 539 S CB 1.760 64.987 63.200 0.047 0.000 1.069 539 S HN 0.218 nan 8.310 nan 0.000 0.500 540 S N 2.044 117.733 115.700 -0.018 0.000 2.517 540 S HA 0.242 4.751 4.470 0.065 0.000 0.214 540 S C 0.201 174.803 174.600 0.004 0.000 0.991 540 S CA -0.243 57.942 58.200 -0.024 0.000 0.906 540 S CB -0.246 62.937 63.200 -0.028 0.000 0.789 540 S HN 0.754 nan 8.310 nan 0.000 0.513 541 E N 2.793 123.008 120.200 0.027 0.000 2.338 541 E HA 0.244 4.633 4.350 0.065 0.000 0.272 541 E C -0.329 176.323 176.600 0.087 0.000 1.029 541 E CA -0.420 56.011 56.400 0.052 0.000 0.872 541 E CB 0.563 30.297 29.700 0.055 0.000 1.015 541 E HN 0.273 nan 8.360 nan 0.000 0.417 542 K N 1.408 121.869 120.400 0.102 0.000 2.292 542 K HA 0.399 4.758 4.320 0.065 0.000 0.257 542 K C -0.904 175.799 176.600 0.171 0.000 0.940 542 K CA -0.859 55.518 56.287 0.150 0.000 0.811 542 K CB 1.443 34.034 32.500 0.152 0.000 1.120 542 K HN 0.170 nan 8.250 nan 0.000 0.428 543 V N 4.378 124.416 119.914 0.207 0.000 2.350 543 V HA 0.308 4.467 4.120 0.065 0.000 0.276 543 V C -0.450 175.789 176.094 0.242 0.000 1.028 543 V CA -0.808 61.615 62.300 0.206 0.000 0.860 543 V CB 0.287 32.267 31.823 0.262 0.000 0.990 543 V HN 0.726 nan 8.190 nan 0.000 0.453 544 F N 5.438 125.411 119.950 0.038 0.000 2.379 544 F HA 0.745 5.313 4.527 0.068 0.000 0.332 544 F C -0.146 175.615 175.800 -0.063 0.000 1.096 544 F CA -0.159 57.866 58.000 0.042 0.000 1.105 544 F CB 1.582 40.592 39.000 0.017 0.000 1.189 544 F HN 0.327 nan 8.300 nan 0.000 0.515 545 V N 4.532 124.060 119.914 -0.643 0.000 2.817 545 V HA 0.343 4.502 4.120 0.065 0.000 0.303 545 V C -1.291 174.437 176.094 -0.609 0.000 1.151 545 V CA -0.509 61.535 62.300 -0.427 0.000 0.929 545 V CB 2.066 33.747 31.823 -0.238 0.000 1.030 545 V HN 0.840 nan 8.190 nan 0.000 0.427 546 S N 7.024 122.575 115.700 -0.248 0.000 2.439 546 S HA 0.603 5.112 4.470 0.065 0.000 0.282 546 S C -0.400 174.083 174.600 -0.193 0.000 1.170 546 S CA -0.473 57.643 58.200 -0.141 0.000 1.054 546 S CB -0.055 63.173 63.200 0.046 0.000 0.956 546 S HN 0.629 nan 8.310 nan 0.000 0.490 547 L N 7.014 128.089 121.223 -0.246 0.000 2.395 547 L HA 0.451 4.830 4.340 0.065 0.000 0.269 547 L C -1.685 175.078 176.870 -0.179 0.000 1.133 547 L CA -2.109 52.567 54.840 -0.274 0.000 0.812 547 L CB 0.645 42.481 42.059 -0.372 0.000 1.125 547 L HN 0.509 nan 8.230 nan 0.000 0.452 548 P HA 0.024 nan 4.420 nan 0.000 0.271 548 P C 0.487 177.759 177.300 -0.048 0.000 1.216 548 P CA -0.195 62.874 63.100 -0.052 0.000 0.776 548 P CB 0.925 32.642 31.700 0.030 0.000 0.881 549 T N 1.968 116.519 114.554 -0.006 0.000 2.684 549 T HA -0.224 4.165 4.350 0.065 0.000 0.267 549 T C 1.356 176.051 174.700 -0.008 0.000 1.032 549 T CA 1.875 63.969 62.100 -0.011 0.000 1.155 549 T CB -0.525 68.349 68.868 0.010 0.000 0.857 549 T HN 0.586 nan 8.240 nan 0.000 0.457 550 E N 0.021 120.246 120.200 0.042 0.000 2.448 550 E HA -0.061 4.328 4.350 0.065 0.000 0.203 550 E C 1.571 178.157 176.600 -0.024 0.000 1.046 550 E CA 0.653 57.086 56.400 0.056 0.000 0.871 550 E CB -0.076 29.745 29.700 0.203 0.000 0.790 550 E HN 0.493 nan 8.360 nan 0.000 0.545 551 L N -1.190 119.973 121.223 -0.100 0.000 2.902 551 L HA 0.112 4.491 4.340 0.065 0.000 0.254 551 L C 1.872 178.628 176.870 -0.189 0.000 1.115 551 L CA -0.006 54.736 54.840 -0.164 0.000 0.947 551 L CB 0.350 42.252 42.059 -0.261 0.000 1.369 551 L HN -0.061 nan 8.230 nan 0.000 0.538 552 E N 0.729 120.832 120.200 -0.163 0.000 2.274 552 E HA -0.163 4.226 4.350 0.065 0.000 0.194 552 E C 0.776 177.306 176.600 -0.118 0.000 0.996 552 E CA 0.799 57.098 56.400 -0.167 0.000 0.840 552 E CB 0.283 29.910 29.700 -0.123 0.000 0.772 552 E HN 0.397 nan 8.360 nan 0.000 0.491 553 D N 0.160 120.518 120.400 -0.070 0.000 2.371 553 D HA -0.085 4.594 4.640 0.065 0.000 0.221 553 D C 1.692 177.983 176.300 -0.015 0.000 0.986 553 D CA 0.542 54.525 54.000 -0.027 0.000 0.899 553 D CB 0.187 40.986 40.800 -0.002 0.000 0.902 553 D HN 0.279 nan 8.370 nan 0.000 0.530 554 L N 0.005 121.194 121.223 -0.057 0.000 2.202 554 L HA 0.058 4.437 4.340 0.065 0.000 0.205 554 L C 2.388 179.206 176.870 -0.086 0.000 1.083 554 L CA 0.257 55.078 54.840 -0.033 0.000 0.790 554 L CB -0.239 41.784 42.059 -0.061 0.000 0.942 554 L HN -0.061 nan 8.230 nan 0.000 0.452 555 I N 1.106 121.540 120.570 -0.227 0.000 2.113 555 I HA -0.274 3.935 4.170 0.065 0.000 0.242 555 I C -0.196 175.901 176.117 -0.034 0.000 1.057 555 I CA 1.815 62.930 61.300 -0.309 0.000 1.314 555 I CB -1.968 35.788 38.000 -0.407 0.000 1.022 555 I HN 0.263 nan 8.210 nan 0.000 0.408 556 P HA -0.147 nan 4.420 nan 0.000 0.221 556 P C 1.362 178.723 177.300 0.101 0.000 1.150 556 P CA 1.558 64.697 63.100 0.065 0.000 0.800 556 P CB 0.063 31.791 31.700 0.047 0.000 0.787 557 E N 0.062 120.322 120.200 0.100 0.000 2.006 557 E HA -0.105 4.284 4.350 0.065 0.000 0.192 557 E C 2.124 178.835 176.600 0.185 0.000 0.993 557 E CA 1.265 57.744 56.400 0.132 0.000 0.808 557 E CB -0.514 29.287 29.700 0.167 0.000 0.764 557 E HN -0.092 nan 8.360 nan 0.000 0.449 558 V N 1.441 121.434 119.914 0.133 0.000 2.453 558 V HA -0.283 3.876 4.120 0.065 0.000 0.252 558 V C 2.058 178.281 176.094 0.216 0.000 1.068 558 V CA 1.913 64.223 62.300 0.018 0.000 1.070 558 V CB -0.568 31.240 31.823 -0.024 0.000 0.664 558 V HN 0.278 nan 8.190 nan 0.000 0.461 559 E N -0.171 120.172 120.200 0.239 0.000 2.047 559 E HA -0.248 4.141 4.350 0.065 0.000 0.191 559 E C 2.356 179.091 176.600 0.225 0.000 0.987 559 E CA 1.340 57.886 56.400 0.242 0.000 0.799 559 E CB -0.098 29.731 29.700 0.214 0.000 0.752 559 E HN 0.722 nan 8.360 nan 0.000 0.449 560 E N 0.309 120.627 120.200 0.196 0.000 2.051 560 E HA -0.214 4.175 4.350 0.065 0.000 0.192 560 E C 1.966 178.678 176.600 0.187 0.000 0.991 560 E CA 0.851 57.347 56.400 0.159 0.000 0.799 560 E CB -0.188 29.593 29.700 0.135 0.000 0.748 560 E HN 0.185 nan 8.360 nan 0.000 0.449 561 F N 0.399 120.422 119.950 0.122 0.000 2.154 561 F HA -0.278 4.311 4.527 0.103 0.000 0.301 561 F C 2.038 177.930 175.800 0.154 0.000 1.087 561 F CA 1.659 59.749 58.000 0.151 0.000 1.274 561 F CB -0.422 38.748 39.000 0.283 0.000 1.009 561 F HN 0.134 nan 8.300 nan 0.000 0.485 562 Y N 1.149 121.455 120.300 0.010 0.000 2.314 562 Y HA -0.070 4.513 4.550 0.055 0.000 0.293 562 Y C 2.342 178.177 175.900 -0.108 0.000 1.129 562 Y CA 1.535 59.578 58.100 -0.094 0.000 1.201 562 Y CB -0.463 38.013 38.460 0.027 0.000 0.999 562 Y HN 0.009 nan 8.280 nan 0.000 0.541 563 K N 0.468 120.828 120.400 -0.067 0.000 2.002 563 K HA -0.186 4.173 4.320 0.065 0.000 0.209 563 K C 1.874 178.351 176.600 -0.206 0.000 1.048 563 K CA 1.926 58.140 56.287 -0.122 0.000 0.930 563 K CB -0.235 32.250 32.500 -0.024 0.000 0.714 563 K HN 0.371 nan 8.250 nan 0.000 0.438 564 K N 0.412 120.700 120.400 -0.187 0.000 2.585 564 K HA -0.052 4.307 4.320 0.065 0.000 0.194 564 K C 1.183 177.589 176.600 -0.325 0.000 1.037 564 K CA 1.002 57.169 56.287 -0.200 0.000 0.964 564 K CB 0.041 32.463 32.500 -0.131 0.000 0.787 564 K HN 0.072 nan 8.250 nan 0.000 0.488 565 N N 0.185 118.590 118.700 -0.493 0.000 2.545 565 N HA 0.028 4.807 4.740 0.065 0.000 0.190 565 N C -0.403 174.508 175.510 -0.997 0.000 1.043 565 N CA 0.492 53.098 53.050 -0.741 0.000 0.879 565 N CB 0.576 38.545 38.487 -0.863 0.000 1.210 565 N HN 0.254 nan 8.380 nan 0.000 0.437 566 H N 0.037 118.807 119.070 -0.499 0.000 3.018 566 H HA 0.250 4.841 4.556 0.058 0.000 0.334 566 H C -0.424 174.701 175.328 -0.338 0.000 0.983 566 H CA -0.602 55.184 56.048 -0.437 0.000 1.363 566 H CB 1.447 30.832 29.762 -0.628 0.000 1.668 566 H HN 0.039 nan 8.280 nan 0.000 0.513 567 S N 0.519 116.152 115.700 -0.111 0.000 2.652 567 S HA 0.467 4.977 4.470 0.065 0.000 0.270 567 S C 1.278 175.854 174.600 -0.040 0.000 1.243 567 S CA -0.034 58.120 58.200 -0.076 0.000 0.999 567 S CB 1.459 64.620 63.200 -0.066 0.000 0.973 567 S HN 0.955 nan 8.310 nan 0.000 0.544 568 G N 0.737 109.523 108.800 -0.023 0.000 2.225 568 G HA2 -0.246 3.753 3.960 0.065 0.000 0.267 568 G HA3 -0.246 3.753 3.960 0.065 0.000 0.267 568 G C 0.024 174.928 174.900 0.006 0.000 1.024 568 G CA 0.395 45.491 45.100 -0.007 0.000 0.784 568 G HN 0.816 nan 8.290 nan 0.000 0.507 569 R N -0.879 119.630 120.500 0.015 0.000 2.873 569 R HA 0.776 5.155 4.340 0.065 0.000 0.264 569 R C -0.503 175.835 176.300 0.063 0.000 1.026 569 R CA -0.996 55.137 56.100 0.055 0.000 1.002 569 R CB 1.586 31.947 30.300 0.102 0.000 1.174 569 R HN 0.031 nan 8.270 nan 0.000 0.488 570 K N 2.303 122.729 120.400 0.043 0.000 2.482 570 K HA 0.365 4.724 4.320 0.065 0.000 0.251 570 K C -1.266 175.227 176.600 -0.179 0.000 0.936 570 K CA -0.494 55.755 56.287 -0.064 0.000 0.791 570 K CB 1.486 33.924 32.500 -0.104 0.000 1.213 570 K HN 0.507 nan 8.250 nan 0.000 0.428 571 L N 4.483 125.533 121.223 -0.288 0.000 2.312 571 L HA 0.382 4.761 4.340 0.065 0.000 0.281 571 L C 0.138 176.614 176.870 -0.657 0.000 1.070 571 L CA -0.667 53.874 54.840 -0.497 0.000 0.805 571 L CB 0.834 42.503 42.059 -0.650 0.000 1.174 571 L HN 0.436 nan 8.230 nan 0.000 0.434 572 H N 2.256 121.032 119.070 -0.489 0.000 2.638 572 H HA 0.138 4.732 4.556 0.064 0.000 0.317 572 H C -1.151 173.890 175.328 -0.479 0.000 1.006 572 H CA -0.663 55.185 56.048 -0.334 0.000 1.222 572 H CB 0.833 30.478 29.762 -0.194 0.000 1.419 572 H HN 0.520 nan 8.280 nan 0.000 0.489 573 W N 2.244 123.470 121.300 -0.123 0.000 2.368 573 W HA 0.020 4.711 4.660 0.052 0.000 0.316 573 W C 0.898 177.252 176.519 -0.275 0.000 1.375 573 W CA -0.154 56.995 57.345 -0.325 0.000 1.261 573 W CB 0.156 29.234 29.460 -0.637 0.000 1.298 573 W HN 0.585 nan 8.180 nan 0.000 0.539 574 H N 3.347 122.316 119.070 -0.168 0.000 2.423 574 H HA 0.158 4.751 4.556 0.063 0.000 0.227 574 H C 1.384 176.679 175.328 -0.056 0.000 1.596 574 H CA -0.148 55.843 56.048 -0.094 0.000 1.207 574 H CB -0.342 29.363 29.762 -0.096 0.000 1.595 574 H HN 0.429 nan 8.280 nan 0.000 0.534 575 H N 1.260 120.370 119.070 0.067 0.000 2.457 575 H HA -0.152 4.441 4.556 0.062 0.000 0.297 575 H C 1.985 177.029 175.328 -0.475 0.000 1.092 575 H CA 1.018 57.015 56.048 -0.084 0.000 1.309 575 H CB -0.003 29.803 29.762 0.073 0.000 1.382 575 H HN 0.447 nan 8.280 nan 0.000 0.535 576 L N -0.019 120.938 121.223 -0.443 0.000 2.187 576 L HA -0.121 4.258 4.340 0.065 0.000 0.213 576 L C 1.522 178.065 176.870 -0.545 0.000 1.100 576 L CA 1.554 55.943 54.840 -0.751 0.000 0.765 576 L CB -0.251 41.580 42.059 -0.381 0.000 0.904 576 L HN 0.085 nan 8.230 nan 0.000 0.437 577 M N -0.852 118.498 119.600 -0.417 0.000 2.475 577 M HA 0.255 4.774 4.480 0.065 0.000 0.261 577 M C 0.319 176.530 176.300 -0.148 0.000 1.177 577 M CA 0.134 55.292 55.300 -0.237 0.000 0.979 577 M CB -0.595 31.926 32.600 -0.133 0.000 1.482 577 M HN 0.093 nan 8.290 nan 0.000 0.484 578 S N 2.354 117.951 115.700 -0.172 0.000 2.475 578 S HA 0.657 5.166 4.470 0.065 0.000 0.298 578 S C -0.004 174.505 174.600 -0.151 0.000 1.119 578 S CA -0.734 57.408 58.200 -0.097 0.000 1.085 578 S CB 1.497 64.703 63.200 0.011 0.000 1.028 578 S HN 0.573 nan 8.310 nan 0.000 0.489 579 N N 0.385 119.020 118.700 -0.108 0.000 3.204 579 N HA 0.872 5.651 4.740 0.065 0.000 0.285 579 N C -0.408 175.053 175.510 -0.082 0.000 1.536 579 N CA -0.717 52.269 53.050 -0.107 0.000 0.832 579 N CB 0.703 39.137 38.487 -0.089 0.000 1.645 579 N HN 0.770 nan 8.380 nan 0.000 0.586 580 G N -1.270 107.488 108.800 -0.071 0.000 2.341 580 G HA2 0.467 4.466 3.960 0.065 0.000 0.299 580 G HA3 0.467 4.466 3.960 0.065 0.000 0.299 580 G C -1.914 172.967 174.900 -0.032 0.000 1.274 580 G CA -0.828 44.242 45.100 -0.050 0.000 0.853 580 G HN 0.576 nan 8.290 nan 0.000 0.493 581 I N 1.189 121.753 120.570 -0.011 0.000 2.474 581 I HA 0.584 4.793 4.170 0.065 0.000 0.294 581 I C -0.053 176.090 176.117 0.043 0.000 1.005 581 I CA -0.926 60.383 61.300 0.015 0.000 1.113 581 I CB 1.836 39.850 38.000 0.023 0.000 1.289 581 I HN 0.648 nan 8.210 nan 0.000 0.436 582 I N 1.020 121.633 120.570 0.071 0.000 2.892 582 I HA 0.587 4.796 4.170 0.065 0.000 0.306 582 I C -0.666 175.538 176.117 0.145 0.000 1.078 582 I CA -0.563 60.816 61.300 0.131 0.000 1.032 582 I CB 2.406 40.526 38.000 0.200 0.000 1.229 582 I HN 0.273 nan 8.210 nan 0.000 0.435 583 T N 4.162 118.810 114.554 0.157 0.000 2.749 583 T HA 0.403 4.792 4.350 0.065 0.000 0.287 583 T C -0.919 173.921 174.700 0.233 0.000 0.970 583 T CA -0.037 62.159 62.100 0.159 0.000 0.980 583 T CB 0.434 69.359 68.868 0.094 0.000 0.924 583 T HN 0.390 nan 8.240 nan 0.000 0.456 584 F N 4.919 124.926 119.950 0.094 0.000 2.332 584 F HA 0.450 5.015 4.527 0.064 0.000 0.368 584 F C 0.076 175.958 175.800 0.136 0.000 1.110 584 F CA -1.798 56.258 58.000 0.092 0.000 1.087 584 F CB 0.628 39.679 39.000 0.086 0.000 1.235 584 F HN 0.228 nan 8.300 nan 0.000 0.470 585 K N 5.802 126.278 120.400 0.126 0.000 2.231 585 K HA 0.123 4.482 4.320 0.065 0.000 0.275 585 K C 0.034 176.501 176.600 -0.221 0.000 1.105 585 K CA -0.124 56.111 56.287 -0.087 0.000 0.931 585 K CB 0.273 32.764 32.500 -0.014 0.000 1.296 585 K HN 0.759 nan 8.250 nan 0.000 0.446 586 N N 1.620 120.047 118.700 -0.454 0.000 2.254 586 N HA -0.065 4.714 4.740 0.065 0.000 0.272 586 N C 0.653 176.082 175.510 -0.135 0.000 1.295 586 N CA 0.525 53.343 53.050 -0.388 0.000 0.934 586 N CB 0.380 38.697 38.487 -0.282 0.000 1.033 586 N HN 0.606 nan 8.380 nan 0.000 0.467 587 E N -1.256 118.897 120.200 -0.078 0.000 2.743 587 E HA 0.198 4.587 4.350 0.065 0.000 0.222 587 E C -0.398 176.179 176.600 -0.038 0.000 0.959 587 E CA 0.010 56.385 56.400 -0.042 0.000 1.198 587 E CB 0.420 30.112 29.700 -0.014 0.000 1.100 587 E HN 0.266 nan 8.360 nan 0.000 0.518 588 V N -0.693 119.198 119.914 -0.039 0.000 3.431 588 V HA 0.465 4.624 4.120 0.065 0.000 0.255 588 V C 0.791 176.860 176.094 -0.042 0.000 1.403 588 V CA 0.617 62.904 62.300 -0.022 0.000 1.101 588 V CB 1.404 33.228 31.823 0.002 0.000 0.891 588 V HN 0.317 nan 8.190 nan 0.000 0.446 589 G N 0.438 109.187 108.800 -0.085 0.000 2.364 589 G HA2 0.468 4.467 3.960 0.065 0.000 0.286 589 G HA3 0.468 4.467 3.960 0.065 0.000 0.286 589 G C -1.886 172.753 174.900 -0.435 0.000 1.241 589 G CA -0.053 44.873 45.100 -0.289 0.000 0.887 589 G HN 0.295 nan 8.290 nan 0.000 0.484 590 Q N -0.841 118.481 119.800 -0.797 0.000 2.289 590 Q HA 0.730 5.109 4.340 0.065 0.000 0.270 590 Q C -2.077 173.466 176.000 -0.761 0.000 1.038 590 Q CA -0.924 54.555 55.803 -0.541 0.000 0.812 590 Q CB 2.360 30.943 28.738 -0.258 0.000 1.300 590 Q HN 0.610 nan 8.270 nan 0.000 0.427 591 Y N -0.188 120.136 120.300 0.040 0.000 2.605 591 Y HA 0.486 5.075 4.550 0.064 0.000 0.343 591 Y C -0.726 175.254 175.900 0.134 0.000 1.036 591 Y CA -1.229 56.942 58.100 0.118 0.000 1.065 591 Y CB 1.725 40.337 38.460 0.252 0.000 1.288 591 Y HN 0.573 nan 8.280 nan 0.000 0.481 592 D N 2.229 122.788 120.400 0.265 0.000 2.349 592 D HA 0.429 5.108 4.640 0.065 0.000 0.232 592 D C -1.034 175.359 176.300 0.154 0.000 1.071 592 D CA -0.171 53.931 54.000 0.169 0.000 0.832 592 D CB 1.192 42.054 40.800 0.104 0.000 1.086 592 D HN 0.380 nan 8.370 nan 0.000 0.504 593 L N 1.653 122.946 121.223 0.117 0.000 2.272 593 L HA 0.347 4.726 4.340 0.065 0.000 0.289 593 L C 0.658 177.527 176.870 -0.002 0.000 1.032 593 L CA -0.802 54.058 54.840 0.033 0.000 0.810 593 L CB 1.445 43.488 42.059 -0.027 0.000 1.205 593 L HN 0.207 nan 8.230 nan 0.000 0.422 594 E N 3.625 123.810 120.200 -0.025 0.000 2.003 594 E HA 0.328 4.717 4.350 0.065 0.000 0.279 594 E C -0.625 175.938 176.600 -0.063 0.000 1.132 594 E CA -0.489 55.892 56.400 -0.030 0.000 0.888 594 E CB 0.640 30.328 29.700 -0.021 0.000 1.056 594 E HN 0.451 nan 8.360 nan 0.000 0.399 595 V N 1.077 120.955 119.914 -0.061 0.000 3.096 595 V HA 0.571 4.730 4.120 0.065 0.000 0.319 595 V C 0.340 176.386 176.094 -0.080 0.000 1.103 595 V CA -0.995 61.259 62.300 -0.077 0.000 1.016 595 V CB 1.708 33.485 31.823 -0.077 0.000 1.090 595 V HN 0.453 nan 8.190 nan 0.000 0.449 596 T N 0.463 114.969 114.554 -0.079 0.000 2.913 596 T HA 0.279 4.668 4.350 0.065 0.000 0.287 596 T C 1.228 175.850 174.700 -0.131 0.000 1.008 596 T CA 0.538 62.570 62.100 -0.113 0.000 1.067 596 T CB 1.226 70.040 68.868 -0.091 0.000 0.996 596 T HN 0.980 nan 8.240 nan 0.000 0.513 597 T N 3.865 118.296 114.554 -0.205 0.000 2.803 597 T HA -0.076 4.313 4.350 0.065 0.000 0.269 597 T C 1.466 176.151 174.700 -0.025 0.000 1.052 597 T CA 1.292 63.278 62.100 -0.189 0.000 1.136 597 T CB -0.265 68.458 68.868 -0.243 0.000 0.864 597 T HN 0.526 nan 8.240 nan 0.000 0.467 598 F N 1.607 121.483 119.950 -0.124 0.000 2.206 598 F HA 0.052 4.619 4.527 0.067 0.000 0.298 598 F C 2.514 178.254 175.800 -0.100 0.000 1.090 598 F CA 0.228 58.162 58.000 -0.110 0.000 1.323 598 F CB -1.116 37.846 39.000 -0.063 0.000 1.028 598 F HN 0.248 nan 8.300 nan 0.000 0.492 599 Q N -0.376 119.487 119.800 0.104 0.000 2.046 599 Q HA -0.177 4.202 4.340 0.065 0.000 0.200 599 Q C 2.300 178.297 176.000 -0.004 0.000 0.975 599 Q CA 1.039 56.861 55.803 0.033 0.000 0.836 599 Q CB -0.504 28.230 28.738 -0.008 0.000 0.896 599 Q HN 0.221 nan 8.270 nan 0.000 0.428 600 L N 1.175 122.361 121.223 -0.062 0.000 1.963 600 L HA -0.247 4.132 4.340 0.065 0.000 0.220 600 L C 2.238 179.017 176.870 -0.152 0.000 1.076 600 L CA 2.550 57.294 54.840 -0.159 0.000 0.772 600 L CB -1.569 40.306 42.059 -0.307 0.000 0.892 600 L HN 0.224 nan 8.230 nan 0.000 0.435 601 A N -0.947 121.778 122.820 -0.158 0.000 1.927 601 A HA -0.217 4.142 4.320 0.065 0.000 0.220 601 A C 2.385 179.951 177.584 -0.031 0.000 1.185 601 A CA 2.488 54.451 52.037 -0.124 0.000 0.639 601 A CB -1.121 17.805 19.000 -0.124 0.000 0.820 601 A HN 0.390 nan 8.150 nan 0.000 0.451 602 V N -0.019 119.887 119.914 -0.013 0.000 2.233 602 V HA -0.285 3.874 4.120 0.065 0.000 0.247 602 V C 2.601 178.805 176.094 0.183 0.000 1.050 602 V CA 2.149 64.456 62.300 0.011 0.000 1.010 602 V CB -0.792 31.037 31.823 0.010 0.000 0.637 602 V HN 0.595 nan 8.190 nan 0.000 0.444 603 L N -1.480 119.882 121.223 0.232 0.000 2.046 603 L HA -0.171 4.208 4.340 0.065 0.000 0.208 603 L C 2.358 179.483 176.870 0.425 0.000 1.077 603 L CA 1.463 56.504 54.840 0.335 0.000 0.747 603 L CB -0.643 41.482 42.059 0.110 0.000 0.896 603 L HN 0.242 nan 8.230 nan 0.000 0.432 604 F N 0.457 120.445 119.950 0.062 0.000 2.583 604 F HA -0.137 4.429 4.527 0.066 0.000 0.297 604 F C 2.378 178.186 175.800 0.013 0.000 1.131 604 F CA 0.593 58.614 58.000 0.035 0.000 1.467 604 F CB -0.891 38.098 39.000 -0.017 0.000 1.097 604 F HN 0.023 nan 8.300 nan 0.000 0.586 605 A N -1.173 121.718 122.820 0.119 0.000 2.067 605 A HA -0.164 4.195 4.320 0.065 0.000 0.219 605 A C 1.870 179.326 177.584 -0.214 0.000 1.158 605 A CA 0.860 52.803 52.037 -0.157 0.000 0.661 605 A CB -0.862 17.868 19.000 -0.450 0.000 0.801 605 A HN 0.552 nan 8.150 nan 0.000 0.452 606 W N -0.232 121.047 121.300 -0.035 0.000 3.278 606 W HA 0.122 4.820 4.660 0.064 0.000 0.308 606 W C 1.276 177.759 176.519 -0.059 0.000 1.253 606 W CA -0.382 56.940 57.345 -0.038 0.000 1.759 606 W CB -0.598 28.840 29.460 -0.036 0.000 1.093 606 W HN 0.565 nan 8.180 nan 0.000 0.648 607 N N 0.735 119.479 118.700 0.073 0.000 2.205 607 N HA -0.197 4.582 4.740 0.065 0.000 0.186 607 N C 0.896 176.402 175.510 -0.007 0.000 1.015 607 N CA 1.144 54.176 53.050 -0.031 0.000 0.862 607 N CB -0.016 38.372 38.487 -0.165 0.000 0.986 607 N HN 0.258 nan 8.380 nan 0.000 0.429 608 Q N -0.101 119.702 119.800 0.006 0.000 2.186 608 Q HA 0.188 4.567 4.340 0.065 0.000 0.241 608 Q C -0.633 175.382 176.000 0.025 0.000 0.849 608 Q CA -0.085 55.721 55.803 0.006 0.000 1.053 608 Q CB 0.641 29.374 28.738 -0.008 0.000 1.146 608 Q HN 0.297 nan 8.270 nan 0.000 0.475 609 R N -2.654 117.884 120.500 0.063 0.000 2.747 609 R HA 0.200 4.579 4.340 0.065 0.000 0.200 609 R C -2.914 173.508 176.300 0.203 0.000 1.438 609 R CA -1.014 55.144 56.100 0.096 0.000 1.334 609 R CB -0.312 30.022 30.300 0.056 0.000 1.523 609 R HN -0.111 nan 8.270 nan 0.000 0.741 610 P HA -0.192 nan 4.420 nan 0.000 0.216 610 P C 0.370 177.768 177.300 0.163 0.000 1.153 610 P CA 1.386 64.588 63.100 0.171 0.000 0.858 610 P CB 0.156 31.917 31.700 0.102 0.000 0.789 611 R N -0.570 120.013 120.500 0.138 0.000 2.388 611 R HA 0.233 4.612 4.340 0.065 0.000 0.247 611 R C 0.700 177.093 176.300 0.154 0.000 0.931 611 R CA -0.122 56.047 56.100 0.115 0.000 1.082 611 R CB -0.223 30.122 30.300 0.075 0.000 1.135 611 R HN 0.314 nan 8.270 nan 0.000 0.525 612 E N 2.331 122.669 120.200 0.231 0.000 2.343 612 E HA 0.137 4.526 4.350 0.065 0.000 0.269 612 E C -0.774 176.032 176.600 0.344 0.000 1.047 612 E CA -0.427 56.106 56.400 0.222 0.000 0.874 612 E CB 0.878 30.672 29.700 0.158 0.000 1.033 612 E HN -0.032 nan 8.360 nan 0.000 0.409 613 K N 3.563 124.110 120.400 0.246 0.000 2.156 613 K HA 0.434 4.793 4.320 0.065 0.000 0.271 613 K C -0.572 176.164 176.600 0.226 0.000 0.995 613 K CA -0.457 56.006 56.287 0.294 0.000 0.890 613 K CB 1.110 33.719 32.500 0.181 0.000 1.073 613 K HN 0.447 nan 8.250 nan 0.000 0.454 614 I N 1.316 122.051 120.570 0.275 0.000 2.608 614 I HA 0.167 4.376 4.170 0.065 0.000 0.295 614 I C 0.352 176.590 176.117 0.201 0.000 1.049 614 I CA -0.867 60.480 61.300 0.078 0.000 1.063 614 I CB 2.119 39.964 38.000 -0.258 0.000 1.248 614 I HN 0.616 nan 8.210 nan 0.000 0.424 615 S N 3.816 119.597 115.700 0.134 0.000 2.614 615 S HA 0.265 4.774 4.470 0.065 0.000 0.265 615 S C 0.802 175.538 174.600 0.227 0.000 1.303 615 S CA -0.430 57.906 58.200 0.225 0.000 1.000 615 S CB 0.981 64.272 63.200 0.153 0.000 0.935 615 S HN 0.638 nan 8.310 nan 0.000 0.551 616 F N 1.049 121.110 119.950 0.186 0.000 2.069 616 F HA -0.113 4.454 4.527 0.066 0.000 0.298 616 F C 2.588 178.369 175.800 -0.032 0.000 1.113 616 F CA 2.293 60.323 58.000 0.050 0.000 1.214 616 F CB -0.439 38.637 39.000 0.127 0.000 0.978 616 F HN 0.918 nan 8.300 nan 0.000 0.474 617 E N 0.086 120.419 120.200 0.223 0.000 2.097 617 E HA -0.299 4.090 4.350 0.065 0.000 0.196 617 E C 1.898 178.460 176.600 -0.062 0.000 1.000 617 E CA 1.854 58.304 56.400 0.083 0.000 0.804 617 E CB -0.409 29.366 29.700 0.126 0.000 0.740 617 E HN 0.629 nan 8.360 nan 0.000 0.454 618 N N -0.338 118.325 118.700 -0.062 0.000 2.331 618 N HA -0.060 4.719 4.740 0.065 0.000 0.180 618 N C 1.914 177.298 175.510 -0.210 0.000 1.019 618 N CA 0.287 53.269 53.050 -0.114 0.000 0.881 618 N CB 0.110 38.543 38.487 -0.090 0.000 0.972 618 N HN 0.131 nan 8.380 nan 0.000 0.435 619 L N 1.045 122.093 121.223 -0.291 0.000 2.093 619 L HA -0.125 4.254 4.340 0.065 0.000 0.208 619 L C 2.421 179.064 176.870 -0.380 0.000 1.085 619 L CA 1.006 55.606 54.840 -0.400 0.000 0.755 619 L CB -0.235 41.505 42.059 -0.531 0.000 0.904 619 L HN 0.149 nan 8.230 nan 0.000 0.435 620 K N 0.500 120.652 120.400 -0.413 0.000 2.147 620 K HA -0.157 4.202 4.320 0.065 0.000 0.205 620 K C 2.064 178.543 176.600 -0.203 0.000 1.049 620 K CA 1.078 57.158 56.287 -0.344 0.000 0.936 620 K CB 0.066 32.370 32.500 -0.326 0.000 0.722 620 K HN 0.270 nan 8.250 nan 0.000 0.446 621 L N -0.134 120.988 121.223 -0.168 0.000 2.072 621 L HA -0.057 4.322 4.340 0.065 0.000 0.205 621 L C 2.510 179.313 176.870 -0.113 0.000 1.079 621 L CA 1.061 55.832 54.840 -0.115 0.000 0.752 621 L CB -0.423 41.580 42.059 -0.094 0.000 0.906 621 L HN 0.223 nan 8.230 nan 0.000 0.436 622 A N -1.432 121.298 122.820 -0.150 0.000 2.016 622 A HA -0.123 4.236 4.320 0.065 0.000 0.217 622 A C 2.321 179.826 177.584 -0.130 0.000 1.162 622 A CA 1.889 53.842 52.037 -0.140 0.000 0.662 622 A CB -0.392 18.496 19.000 -0.188 0.000 0.812 622 A HN 0.310 nan 8.150 nan 0.000 0.450 623 T N -1.811 112.646 114.554 -0.161 0.000 3.033 623 T HA 0.094 4.483 4.350 0.065 0.000 0.248 623 T C 0.383 175.017 174.700 -0.110 0.000 1.040 623 T CA 0.706 62.709 62.100 -0.161 0.000 1.133 623 T CB -0.181 68.551 68.868 -0.226 0.000 0.895 623 T HN 0.565 nan 8.240 nan 0.000 0.465 624 E N 0.491 120.638 120.200 -0.088 0.000 2.791 624 E HA -0.149 4.240 4.350 0.065 0.000 0.271 624 E C -0.560 176.038 176.600 -0.004 0.000 1.044 624 E CA -0.012 56.389 56.400 0.001 0.000 0.814 624 E CB -1.714 28.092 29.700 0.176 0.000 1.400 624 E HN 0.491 nan 8.360 nan 0.000 0.423 625 L N 1.208 122.342 121.223 -0.148 0.000 2.399 625 L HA 0.348 4.727 4.340 0.065 0.000 0.266 625 L C -1.566 175.219 176.870 -0.142 0.000 1.114 625 L CA -1.725 52.980 54.840 -0.225 0.000 0.804 625 L CB 0.290 42.132 42.059 -0.361 0.000 1.146 625 L HN -0.137 nan 8.230 nan 0.000 0.451 626 P HA -0.021 nan 4.420 nan 0.000 0.275 626 P C 0.030 177.317 177.300 -0.022 0.000 1.228 626 P CA -0.279 62.797 63.100 -0.039 0.000 0.786 626 P CB 0.896 32.592 31.700 -0.007 0.000 0.927 627 D N 2.657 123.076 120.400 0.032 0.000 2.192 627 D HA -0.281 4.398 4.640 0.065 0.000 0.189 627 D C 1.651 178.043 176.300 0.153 0.000 1.007 627 D CA 2.427 56.505 54.000 0.130 0.000 0.859 627 D CB -0.160 40.742 40.800 0.170 0.000 0.936 627 D HN 0.415 nan 8.370 nan 0.000 0.447 628 A N 1.077 123.957 122.820 0.100 0.000 1.873 628 A HA -0.216 4.143 4.320 0.065 0.000 0.218 628 A C 2.199 179.843 177.584 0.101 0.000 1.193 628 A CA 1.831 53.925 52.037 0.095 0.000 0.629 628 A CB -0.596 18.444 19.000 0.067 0.000 0.826 628 A HN 0.250 nan 8.150 nan 0.000 0.447 629 E N -0.643 119.595 120.200 0.064 0.000 2.077 629 E HA -0.164 4.225 4.350 0.065 0.000 0.193 629 E C 2.012 178.643 176.600 0.051 0.000 0.989 629 E CA 1.252 57.690 56.400 0.063 0.000 0.800 629 E CB -0.520 29.166 29.700 -0.024 0.000 0.746 629 E HN 0.508 nan 8.360 nan 0.000 0.452 630 L N 1.324 122.540 121.223 -0.012 0.000 2.042 630 L HA -0.166 4.213 4.340 0.065 0.000 0.210 630 L C 2.277 179.222 176.870 0.125 0.000 1.076 630 L CA 1.699 56.503 54.840 -0.060 0.000 0.749 630 L CB -0.251 41.664 42.059 -0.241 0.000 0.893 630 L HN -0.051 nan 8.230 nan 0.000 0.432 631 R N -0.432 120.244 120.500 0.293 0.000 2.073 631 R HA -0.170 4.209 4.340 0.065 0.000 0.234 631 R C 2.352 178.883 176.300 0.385 0.000 1.134 631 R CA 1.974 58.353 56.100 0.465 0.000 0.952 631 R CB -0.389 30.122 30.300 0.352 0.000 0.850 631 R HN 0.539 nan 8.270 nan 0.000 0.433 632 R N -0.383 120.272 120.500 0.259 0.000 2.148 632 R HA 0.036 4.415 4.340 0.065 0.000 0.223 632 R C 1.740 178.223 176.300 0.305 0.000 1.088 632 R CA 1.553 57.818 56.100 0.276 0.000 0.985 632 R CB -0.515 29.899 30.300 0.190 0.000 0.880 632 R HN -0.034 nan 8.270 nan 0.000 0.451 633 T N 1.938 116.631 114.554 0.232 0.000 2.701 633 T HA 0.003 4.392 4.350 0.065 0.000 0.263 633 T C 1.859 176.671 174.700 0.187 0.000 1.040 633 T CA 1.318 63.532 62.100 0.189 0.000 1.147 633 T CB -0.170 68.778 68.868 0.133 0.000 0.865 633 T HN 0.112 nan 8.240 nan 0.000 0.426 634 L N -0.055 121.278 121.223 0.182 0.000 2.079 634 L HA -0.113 4.266 4.340 0.065 0.000 0.210 634 L C 2.488 179.576 176.870 0.363 0.000 1.081 634 L CA 1.341 56.280 54.840 0.165 0.000 0.752 634 L CB -0.423 41.641 42.059 0.007 0.000 0.896 634 L HN 0.507 nan 8.230 nan 0.000 0.433 635 W N 0.839 122.317 121.300 0.297 0.000 2.363 635 W HA -0.234 4.465 4.660 0.064 0.000 0.296 635 W C 2.639 179.282 176.519 0.207 0.000 1.212 635 W CA 1.713 59.212 57.345 0.257 0.000 1.260 635 W CB -0.032 29.524 29.460 0.160 0.000 1.131 635 W HN 0.363 nan 8.180 nan 0.000 0.530 636 S N 0.074 115.914 115.700 0.234 0.000 2.515 636 S HA -0.111 4.398 4.470 0.065 0.000 0.231 636 S C 1.676 176.344 174.600 0.114 0.000 0.987 636 S CA 0.896 59.210 58.200 0.189 0.000 0.936 636 S CB -0.664 62.686 63.200 0.250 0.000 0.766 636 S HN 0.336 nan 8.310 nan 0.000 0.528 637 L N 0.962 122.219 121.223 0.057 0.000 2.515 637 L HA 0.251 4.630 4.340 0.065 0.000 0.223 637 L C 2.017 178.883 176.870 -0.007 0.000 1.079 637 L CA 0.335 55.168 54.840 -0.012 0.000 0.857 637 L CB 0.290 42.330 42.059 -0.031 0.000 1.050 637 L HN 0.414 nan 8.230 nan 0.000 0.476 638 V N -4.533 115.389 119.914 0.014 0.000 3.643 638 V HA 0.478 4.637 4.120 0.065 0.000 0.280 638 V C 0.871 176.886 176.094 -0.132 0.000 1.351 638 V CA 0.419 62.758 62.300 0.065 0.000 1.073 638 V CB 0.476 32.485 31.823 0.310 0.000 0.863 638 V HN 0.152 nan 8.190 nan 0.000 0.436 639 A N 0.005 122.596 122.820 -0.382 0.000 3.292 639 A HA 0.527 4.886 4.320 0.065 0.000 0.231 639 A C -0.552 176.853 177.584 -0.298 0.000 0.952 639 A CA -0.312 51.394 52.037 -0.552 0.000 1.044 639 A CB -0.279 17.820 19.000 -1.501 0.000 1.236 639 A HN 0.350 nan 8.150 nan 0.000 0.525 640 F N 3.334 123.170 119.950 -0.190 0.000 2.494 640 F HA 0.362 4.929 4.527 0.066 0.000 0.369 640 F C -1.662 174.114 175.800 -0.040 0.000 1.098 640 F CA -2.114 55.835 58.000 -0.085 0.000 1.154 640 F CB 0.603 39.578 39.000 -0.042 0.000 1.103 640 F HN 0.260 nan 8.300 nan 0.000 0.549 641 P HA -0.155 nan 4.420 nan 0.000 0.261 641 P C -0.171 177.015 177.300 -0.190 0.000 1.165 641 P CA 0.453 63.380 63.100 -0.288 0.000 0.759 641 P CB 0.596 32.108 31.700 -0.314 0.000 0.772 642 K N -1.677 118.686 120.400 -0.063 0.000 3.571 642 K HA -0.218 4.141 4.320 0.065 0.000 0.275 642 K C 0.631 177.259 176.600 0.047 0.000 1.034 642 K CA 0.813 57.096 56.287 -0.006 0.000 1.116 642 K CB -2.097 30.396 32.500 -0.012 0.000 1.386 642 K HN 0.370 nan 8.250 nan 0.000 0.466 643 L N 2.461 123.744 121.223 0.099 0.000 2.483 643 L HA 0.009 4.388 4.340 0.065 0.000 0.276 643 L C 1.685 178.609 176.870 0.090 0.000 1.213 643 L CA 1.042 55.974 54.840 0.153 0.000 0.843 643 L CB 0.414 42.640 42.059 0.279 0.000 1.107 643 L HN 0.063 nan 8.230 nan 0.000 0.487 644 K N 3.063 123.502 120.400 0.065 0.000 2.356 644 K HA 0.195 4.554 4.320 0.065 0.000 0.195 644 K C -0.225 176.395 176.600 0.034 0.000 1.037 644 K CA 0.331 56.638 56.287 0.033 0.000 1.014 644 K CB 0.360 32.864 32.500 0.006 0.000 0.815 644 K HN 0.442 nan 8.250 nan 0.000 0.507 645 R N 1.298 121.837 120.500 0.065 0.000 2.515 645 R HA 0.203 4.582 4.340 0.065 0.000 0.291 645 R C -0.899 175.550 176.300 0.248 0.000 1.046 645 R CA -0.531 55.627 56.100 0.097 0.000 0.914 645 R CB 1.820 32.117 30.300 -0.006 0.000 1.191 645 R HN -0.003 nan 8.270 nan 0.000 0.435 646 Q N 1.621 121.533 119.800 0.187 0.000 2.293 646 Q HA 0.151 4.531 4.340 0.065 0.000 0.251 646 Q C 1.323 177.394 176.000 0.118 0.000 0.930 646 Q CA -0.199 55.689 55.803 0.142 0.000 0.893 646 Q CB 1.841 30.620 28.738 0.068 0.000 1.215 646 Q HN 0.365 nan 8.270 nan 0.000 0.425 647 V N 1.754 121.579 119.914 -0.148 0.000 2.427 647 V HA -0.128 4.031 4.120 0.065 0.000 0.248 647 V C 1.054 176.973 176.094 -0.290 0.000 1.051 647 V CA 1.470 63.509 62.300 -0.436 0.000 1.048 647 V CB -0.130 31.243 31.823 -0.750 0.000 0.666 647 V HN 0.490 nan 8.190 nan 0.000 0.456 648 L N -0.489 120.620 121.223 -0.191 0.000 2.341 648 L HA 0.572 4.951 4.340 0.065 0.000 0.267 648 L C -0.892 175.987 176.870 0.016 0.000 1.009 648 L CA -0.503 54.243 54.840 -0.156 0.000 0.819 648 L CB 2.115 44.096 42.059 -0.131 0.000 1.323 648 L HN 0.049 nan 8.230 nan 0.000 0.425 649 L N 1.613 122.853 121.223 0.029 0.000 2.354 649 L HA 0.566 4.945 4.340 0.065 0.000 0.269 649 L C -1.082 175.855 176.870 0.112 0.000 1.005 649 L CA -0.808 54.066 54.840 0.056 0.000 0.819 649 L CB 1.871 43.917 42.059 -0.021 0.000 1.311 649 L HN 0.470 nan 8.230 nan 0.000 0.423 650 Y N -0.720 119.514 120.300 -0.110 0.000 2.633 650 Y HA 0.690 5.279 4.550 0.065 0.000 0.339 650 Y C 0.188 175.954 175.900 -0.225 0.000 1.045 650 Y CA -1.064 56.816 58.100 -0.365 0.000 1.098 650 Y CB 0.948 39.017 38.460 -0.652 0.000 1.296 650 Y HN 0.438 nan 8.280 nan 0.000 0.494 651 E N 1.647 121.766 120.200 -0.134 0.000 3.381 651 E HA 0.260 4.649 4.350 0.065 0.000 0.509 651 E C -2.290 174.298 176.600 -0.019 0.000 0.319 651 E CA -0.682 55.668 56.400 -0.083 0.000 3.013 651 E CB -0.987 28.689 29.700 -0.040 0.000 2.197 651 E HN 0.651 nan 8.360 nan 0.000 0.410 652 P HA -0.063 nan 4.420 nan 0.000 0.260 652 P C -0.726 176.717 177.300 0.239 0.000 1.185 652 P CA 0.371 63.535 63.100 0.107 0.000 0.763 652 P CB 0.356 32.125 31.700 0.115 0.000 0.776 653 Q N 1.568 121.430 119.800 0.104 0.000 2.432 653 Q HA 0.265 4.644 4.340 0.065 0.000 0.264 653 Q C 0.624 176.832 176.000 0.346 0.000 1.035 653 Q CA 0.125 56.041 55.803 0.188 0.000 0.908 653 Q CB 1.009 29.752 28.738 0.009 0.000 1.280 653 Q HN 0.473 nan 8.270 nan 0.000 0.455 654 V N -1.030 119.174 119.914 0.483 0.000 3.203 654 V HA 0.522 4.681 4.120 0.065 0.000 0.305 654 V C -0.709 175.546 176.094 0.267 0.000 1.361 654 V CA -0.875 61.573 62.300 0.246 0.000 1.066 654 V CB 2.116 33.975 31.823 0.060 0.000 1.085 654 V HN 0.770 nan 8.190 nan 0.000 0.456 655 N N 0.316 119.056 118.700 0.066 0.000 2.170 655 N HA 0.486 5.265 4.740 0.065 0.000 0.222 655 N C -0.198 175.158 175.510 -0.256 0.000 1.218 655 N CA 0.385 53.481 53.050 0.076 0.000 0.889 655 N CB 1.121 39.636 38.487 0.046 0.000 1.083 655 N HN 0.876 nan 8.380 nan 0.000 0.520 656 S N -0.212 115.139 115.700 -0.582 0.000 2.548 656 S HA 0.385 4.894 4.470 0.065 0.000 0.278 656 S C -2.626 171.312 174.600 -1.102 0.000 1.150 656 S CA -1.000 56.660 58.200 -0.900 0.000 0.907 656 S CB 1.357 64.267 63.200 -0.483 0.000 1.108 656 S HN -0.234 nan 8.310 nan 0.000 0.459 657 P HA 0.014 nan 4.420 nan 0.000 0.231 657 P C 0.856 177.808 177.300 -0.581 0.000 1.158 657 P CA 0.543 63.056 63.100 -0.978 0.000 0.763 657 P CB 0.164 31.570 31.700 -0.490 0.000 0.805 658 K N -0.435 119.682 120.400 -0.471 0.000 2.155 658 K HA -0.050 4.309 4.320 0.065 0.000 0.203 658 K C 1.004 177.455 176.600 -0.248 0.000 1.052 658 K CA 1.099 57.222 56.287 -0.274 0.000 0.948 658 K CB -0.756 31.612 32.500 -0.220 0.000 0.728 658 K HN 0.231 nan 8.250 nan 0.000 0.448 659 D N 0.143 120.349 120.400 -0.323 0.000 2.363 659 D HA 0.015 4.694 4.640 0.065 0.000 0.226 659 D C 0.362 176.606 176.300 -0.093 0.000 1.020 659 D CA 0.133 54.015 54.000 -0.195 0.000 0.892 659 D CB -0.182 40.520 40.800 -0.163 0.000 0.900 659 D HN 0.105 nan 8.370 nan 0.000 0.531 660 F N 1.109 120.960 119.950 -0.165 0.000 2.506 660 F HA 0.088 4.654 4.527 0.065 0.000 0.351 660 F C 1.631 177.230 175.800 -0.334 0.000 1.136 660 F CA -0.166 57.701 58.000 -0.220 0.000 1.298 660 F CB 0.808 39.618 39.000 -0.317 0.000 1.145 660 F HN -0.201 nan 8.300 nan 0.000 0.593 661 T N -1.356 113.173 114.554 -0.043 0.000 2.864 661 T HA 0.227 4.616 4.350 0.065 0.000 0.289 661 T C 0.728 175.397 174.700 -0.051 0.000 1.082 661 T CA -0.911 61.135 62.100 -0.091 0.000 1.009 661 T CB 1.739 70.607 68.868 -0.000 0.000 1.234 661 T HN 0.453 nan 8.240 nan 0.000 0.526 662 E N 0.968 121.189 120.200 0.035 0.000 2.169 662 E HA -0.112 4.277 4.350 0.065 0.000 0.202 662 E C 2.040 178.745 176.600 0.176 0.000 1.016 662 E CA 2.060 58.556 56.400 0.160 0.000 0.817 662 E CB -1.051 28.721 29.700 0.120 0.000 0.736 662 E HN 0.905 nan 8.360 nan 0.000 0.462 663 G N 0.582 109.452 108.800 0.117 0.000 2.813 663 G HA2 -0.073 3.926 3.960 0.065 0.000 0.209 663 G HA3 -0.073 3.926 3.960 0.065 0.000 0.209 663 G C 0.519 175.489 174.900 0.117 0.000 1.150 663 G CA 0.086 45.253 45.100 0.110 0.000 0.785 663 G HN 0.111 nan 8.290 nan 0.000 0.535 664 T N 1.725 116.356 114.554 0.129 0.000 2.908 664 T HA 0.258 4.647 4.350 0.065 0.000 0.301 664 T C 0.174 174.900 174.700 0.043 0.000 1.019 664 T CA 0.390 62.521 62.100 0.052 0.000 1.152 664 T CB 0.777 69.639 68.868 -0.009 0.000 0.966 664 T HN -0.022 nan 8.240 nan 0.000 0.540 665 L N 3.894 125.069 121.223 -0.080 0.000 2.317 665 L HA 0.612 4.991 4.340 0.065 0.000 0.281 665 L C -0.621 176.161 176.870 -0.146 0.000 1.024 665 L CA -0.834 54.025 54.840 0.031 0.000 0.810 665 L CB 0.989 43.088 42.059 0.068 0.000 1.240 665 L HN 0.523 nan 8.230 nan 0.000 0.427 666 F N 0.569 120.662 119.950 0.239 0.000 2.522 666 F HA 0.639 5.205 4.527 0.066 0.000 0.324 666 F C 0.312 176.368 175.800 0.427 0.000 1.077 666 F CA -0.559 57.638 58.000 0.329 0.000 0.944 666 F CB 2.289 41.542 39.000 0.421 0.000 1.175 666 F HN 0.438 nan 8.300 nan 0.000 0.468 667 S N 0.134 116.007 115.700 0.288 0.000 2.579 667 S HA 0.748 5.257 4.470 0.065 0.000 0.272 667 S C -1.451 172.897 174.600 -0.420 0.000 1.141 667 S CA -0.960 57.247 58.200 0.011 0.000 0.843 667 S CB 1.400 64.642 63.200 0.070 0.000 1.122 667 S HN 0.353 nan 8.310 nan 0.000 0.468 668 V N 3.062 122.569 119.914 -0.678 0.000 2.488 668 V HA 0.292 4.451 4.120 0.065 0.000 0.277 668 V C 0.506 176.495 176.094 -0.175 0.000 1.046 668 V CA -0.575 61.384 62.300 -0.569 0.000 0.986 668 V CB 0.498 31.994 31.823 -0.545 0.000 0.989 668 V HN 0.926 nan 8.190 nan 0.000 0.475 669 N N 5.033 123.690 118.700 -0.072 0.000 2.400 669 N HA 0.021 4.800 4.740 0.065 0.000 0.267 669 N C 0.919 176.531 175.510 0.169 0.000 1.208 669 N CA 0.018 53.104 53.050 0.059 0.000 0.951 669 N CB 0.934 39.481 38.487 0.100 0.000 1.227 669 N HN 0.509 nan 8.380 nan 0.000 0.488 670 Q N 2.072 121.934 119.800 0.103 0.000 2.557 670 Q HA -0.027 4.352 4.340 0.065 0.000 0.217 670 Q C -0.165 175.878 176.000 0.072 0.000 0.978 670 Q CA 0.745 56.607 55.803 0.098 0.000 0.950 670 Q CB 0.176 28.946 28.738 0.053 0.000 0.991 670 Q HN 0.717 nan 8.270 nan 0.000 0.533 671 E N -0.829 119.426 120.200 0.091 0.000 2.812 671 E HA 0.102 4.491 4.350 0.065 0.000 0.211 671 E C -0.565 176.060 176.600 0.041 0.000 0.986 671 E CA -0.429 55.997 56.400 0.043 0.000 1.119 671 E CB 0.391 30.103 29.700 0.020 0.000 1.046 671 E HN 0.082 nan 8.360 nan 0.000 0.474 672 F N 2.578 122.522 119.950 -0.010 0.000 2.496 672 F HA 0.268 4.834 4.527 0.065 0.000 0.344 672 F C 0.255 175.943 175.800 -0.187 0.000 1.155 672 F CA 0.205 58.178 58.000 -0.045 0.000 1.302 672 F CB 0.678 39.761 39.000 0.138 0.000 1.159 672 F HN -0.044 nan 8.300 nan 0.000 0.595 673 S N 4.731 119.429 115.700 -1.669 0.000 2.622 673 S HA 0.519 5.028 4.470 0.065 0.000 0.275 673 S C -1.623 172.248 174.600 -1.215 0.000 1.112 673 S CA -1.265 56.128 58.200 -1.346 0.000 0.837 673 S CB 0.454 63.401 63.200 -0.422 0.000 1.082 673 S HN 0.808 nan 8.310 nan 0.000 0.456 674 L N 1.337 122.112 121.223 -0.747 0.000 2.357 674 L HA 0.607 4.986 4.340 0.065 0.000 0.273 674 L C -0.425 176.336 176.870 -0.183 0.000 1.080 674 L CA -0.830 53.797 54.840 -0.356 0.000 0.803 674 L CB 0.958 42.944 42.059 -0.121 0.000 1.174 674 L HN 0.645 nan 8.230 nan 0.000 0.443 675 I N 2.948 123.449 120.570 -0.114 0.000 2.460 675 I HA 0.229 4.438 4.170 0.065 0.000 0.277 675 I C -0.500 175.601 176.117 -0.028 0.000 1.057 675 I CA -0.421 60.839 61.300 -0.067 0.000 1.179 675 I CB 0.590 38.552 38.000 -0.064 0.000 1.329 675 I HN 0.507 nan 8.210 nan 0.000 0.478 676 K N 6.294 126.686 120.400 -0.015 0.000 2.299 676 K HA 0.378 4.737 4.320 0.065 0.000 0.268 676 K C -0.303 176.296 176.600 -0.002 0.000 1.075 676 K CA -0.501 55.787 56.287 0.000 0.000 0.936 676 K CB 0.616 33.123 32.500 0.011 0.000 1.228 676 K HN 0.484 nan 8.250 nan 0.000 0.454 677 N N 1.948 120.647 118.700 -0.001 0.000 3.006 677 N HA -0.184 4.595 4.740 0.065 0.000 0.246 677 N C 0.110 175.617 175.510 -0.006 0.000 1.128 677 N CA 0.714 53.763 53.050 -0.002 0.000 0.697 677 N CB -1.186 37.300 38.487 -0.001 0.000 1.057 677 N HN 0.873 nan 8.380 nan 0.000 0.557 678 A N -1.376 121.439 122.820 -0.008 0.000 3.408 678 A HA -0.327 4.032 4.320 0.065 0.000 0.269 678 A C 0.278 177.852 177.584 -0.017 0.000 1.124 678 A CA 2.167 54.197 52.037 -0.012 0.000 0.999 678 A CB -1.203 17.792 19.000 -0.008 0.000 1.067 678 A HN 0.501 nan 8.150 nan 0.000 0.815 679 K N 0.085 120.474 120.400 -0.017 0.000 2.244 679 K HA 0.570 4.929 4.320 0.065 0.000 0.260 679 K C 0.033 176.617 176.600 -0.027 0.000 0.951 679 K CA -0.790 55.485 56.287 -0.020 0.000 0.826 679 K CB 2.335 34.826 32.500 -0.015 0.000 1.108 679 K HN 0.127 nan 8.250 nan 0.000 0.433 680 V N 2.641 122.534 119.914 -0.034 0.000 2.843 680 V HA -0.147 4.012 4.120 0.065 0.000 0.305 680 V C 0.142 176.222 176.094 -0.023 0.000 1.120 680 V CA 0.710 62.984 62.300 -0.044 0.000 1.254 680 V CB 0.621 32.418 31.823 -0.044 0.000 0.901 680 V HN 0.683 nan 8.190 nan 0.000 0.503 681 Q N 3.076 122.872 119.800 -0.006 0.000 2.333 681 Q HA 0.347 4.726 4.340 0.065 0.000 0.268 681 Q C 0.522 176.571 176.000 0.082 0.000 1.007 681 Q CA -0.237 55.586 55.803 0.034 0.000 0.810 681 Q CB 1.613 30.385 28.738 0.057 0.000 1.264 681 Q HN 0.580 nan 8.270 nan 0.000 0.452 682 K N 1.737 122.131 120.400 -0.011 0.000 2.439 682 K HA 0.085 4.444 4.320 0.065 0.000 0.197 682 K C 0.188 176.594 176.600 -0.324 0.000 1.041 682 K CA 0.654 56.879 56.287 -0.104 0.000 0.970 682 K CB 0.467 32.903 32.500 -0.107 0.000 0.773 682 K HN 0.286 nan 8.250 nan 0.000 0.479 683 R N -0.626 119.753 120.500 -0.202 0.000 2.774 683 R HA 0.560 4.939 4.340 0.065 0.000 0.272 683 R C -0.163 176.135 176.300 -0.003 0.000 1.000 683 R CA -0.505 55.429 56.100 -0.275 0.000 0.906 683 R CB 2.101 32.303 30.300 -0.164 0.000 1.227 683 R HN 0.219 nan 8.270 nan 0.000 0.468 684 G N 0.638 109.479 108.800 0.068 0.000 2.324 684 G HA2 0.273 4.272 3.960 0.065 0.000 0.293 684 G HA3 0.273 4.272 3.960 0.065 0.000 0.293 684 G C -1.832 173.208 174.900 0.234 0.000 1.297 684 G CA -0.842 44.378 45.100 0.200 0.000 0.853 684 G HN 0.276 nan 8.290 nan 0.000 0.535 685 K N -0.486 120.024 120.400 0.182 0.000 2.513 685 K HA 0.699 5.058 4.320 0.065 0.000 0.251 685 K C -1.276 175.395 176.600 0.118 0.000 0.939 685 K CA -0.598 55.779 56.287 0.150 0.000 0.793 685 K CB 2.999 35.556 32.500 0.094 0.000 1.241 685 K HN 0.593 nan 8.250 nan 0.000 0.431 686 I N 1.448 122.078 120.570 0.099 0.000 2.802 686 I HA 0.329 4.538 4.170 0.065 0.000 0.298 686 I C -1.558 174.539 176.117 -0.033 0.000 1.176 686 I CA -0.771 60.553 61.300 0.038 0.000 1.025 686 I CB 2.111 40.135 38.000 0.040 0.000 1.243 686 I HN 0.564 nan 8.210 nan 0.000 0.424 687 N N 7.274 125.940 118.700 -0.056 0.000 2.527 687 N HA 0.324 5.103 4.740 0.065 0.000 0.236 687 N C -0.365 175.007 175.510 -0.230 0.000 0.999 687 N CA -0.218 52.784 53.050 -0.081 0.000 0.935 687 N CB 0.916 39.404 38.487 0.001 0.000 1.132 687 N HN 0.675 nan 8.380 nan 0.000 0.511 688 L N 4.216 125.236 121.223 -0.340 0.000 2.653 688 L HA 0.263 4.642 4.340 0.065 0.000 0.231 688 L C 1.750 178.516 176.870 -0.173 0.000 1.153 688 L CA -0.045 54.424 54.840 -0.618 0.000 0.933 688 L CB 0.069 41.773 42.059 -0.591 0.000 1.175 688 L HN 0.544 nan 8.230 nan 0.000 0.473 689 I N -0.083 120.467 120.570 -0.033 0.000 2.252 689 I HA -0.137 4.072 4.170 0.065 0.000 0.245 689 I C 1.966 178.182 176.117 0.166 0.000 1.102 689 I CA 1.095 62.424 61.300 0.048 0.000 1.385 689 I CB -0.580 37.431 38.000 0.019 0.000 1.064 689 I HN 0.479 nan 8.210 nan 0.000 0.414 690 G N 1.152 110.105 108.800 0.255 0.000 2.591 690 G HA2 -0.322 3.677 3.960 0.065 0.000 0.298 690 G HA3 -0.322 3.677 3.960 0.065 0.000 0.298 690 G C 0.649 175.637 174.900 0.147 0.000 1.195 690 G CA 0.196 45.464 45.100 0.280 0.000 0.989 690 G HN 0.274 nan 8.290 nan 0.000 0.551 691 R N 0.380 120.956 120.500 0.125 0.000 2.507 691 R HA 0.376 4.755 4.340 0.065 0.000 0.298 691 R C 2.352 178.705 176.300 0.088 0.000 0.999 691 R CA 0.006 56.160 56.100 0.090 0.000 1.082 691 R CB -0.232 30.114 30.300 0.076 0.000 1.246 691 R HN 0.511 nan 8.270 nan 0.000 0.553 692 L N 0.342 121.624 121.223 0.098 0.000 2.191 692 L HA -0.146 4.233 4.340 0.065 0.000 0.212 692 L C 1.525 178.418 176.870 0.038 0.000 1.103 692 L CA 1.566 56.457 54.840 0.084 0.000 0.769 692 L CB -0.039 42.073 42.059 0.088 0.000 0.908 692 L HN 0.130 nan 8.230 nan 0.000 0.438 693 Q N -0.529 119.283 119.800 0.020 0.000 2.188 693 Q HA 0.297 4.676 4.340 0.065 0.000 0.212 693 Q C -0.072 175.939 176.000 0.019 0.000 0.846 693 Q CA -0.157 55.639 55.803 -0.012 0.000 0.989 693 Q CB 0.776 29.486 28.738 -0.046 0.000 1.114 693 Q HN 0.438 nan 8.270 nan 0.000 0.488 694 L N 0.214 121.464 121.223 0.045 0.000 2.376 694 L HA 0.393 4.772 4.340 0.065 0.000 0.267 694 L C 0.497 177.414 176.870 0.079 0.000 1.035 694 L CA -0.922 53.958 54.840 0.066 0.000 0.800 694 L CB 0.997 43.096 42.059 0.068 0.000 1.290 694 L HN -0.036 nan 8.230 nan 0.000 0.462 695 T N 0.365 114.985 114.554 0.109 0.000 2.933 695 T HA 0.143 4.532 4.350 0.065 0.000 0.306 695 T C 0.214 174.971 174.700 0.095 0.000 1.045 695 T CA -0.134 62.035 62.100 0.116 0.000 1.143 695 T CB 0.076 69.051 68.868 0.178 0.000 1.003 695 T HN 0.765 nan 8.240 nan 0.000 0.540 696 T N -0.983 113.620 114.554 0.082 0.000 2.950 696 T HA 0.392 4.781 4.350 0.065 0.000 0.288 696 T C 1.388 176.130 174.700 0.069 0.000 1.035 696 T CA -0.868 61.275 62.100 0.071 0.000 1.028 696 T CB 1.663 70.570 68.868 0.065 0.000 1.109 696 T HN 0.674 nan 8.240 nan 0.000 0.514 697 E N 0.921 121.156 120.200 0.058 0.000 2.097 697 E HA -0.280 4.109 4.350 0.065 0.000 0.196 697 E C 2.072 178.701 176.600 0.050 0.000 1.000 697 E CA 0.955 57.386 56.400 0.052 0.000 0.804 697 E CB -0.253 29.468 29.700 0.036 0.000 0.740 697 E HN 0.550 nan 8.360 nan 0.000 0.454 698 R N 1.154 121.680 120.500 0.043 0.000 2.083 698 R HA -0.050 4.329 4.340 0.065 0.000 0.237 698 R C 2.254 178.573 176.300 0.032 0.000 1.137 698 R CA 2.097 58.219 56.100 0.036 0.000 0.951 698 R CB -0.516 29.806 30.300 0.037 0.000 0.851 698 R HN 0.332 nan 8.270 nan 0.000 0.434 699 M N -0.232 119.390 119.600 0.038 0.000 2.279 699 M HA -0.116 4.403 4.480 0.065 0.000 0.264 699 M C 2.237 178.545 176.300 0.014 0.000 1.062 699 M CA 1.559 56.872 55.300 0.021 0.000 1.099 699 M CB -0.213 32.406 32.600 0.030 0.000 1.394 699 M HN 0.105 nan 8.290 nan 0.000 0.426 700 R N 0.483 121.021 120.500 0.064 0.000 2.066 700 R HA -0.112 4.268 4.340 0.065 0.000 0.232 700 R C 1.969 178.313 176.300 0.073 0.000 1.131 700 R CA 1.446 57.618 56.100 0.120 0.000 0.955 700 R CB -0.341 30.052 30.300 0.156 0.000 0.851 700 R HN 0.525 nan 8.270 nan 0.000 0.432 701 E N 0.501 120.729 120.200 0.046 0.000 2.153 701 E HA -0.199 4.190 4.350 0.065 0.000 0.194 701 E C 1.848 178.444 176.600 -0.006 0.000 0.988 701 E CA 1.019 57.433 56.400 0.024 0.000 0.811 701 E CB -0.016 29.695 29.700 0.018 0.000 0.746 701 E HN 0.446 nan 8.360 nan 0.000 0.466 702 E N 0.740 120.928 120.200 -0.020 0.000 2.047 702 E HA -0.200 4.189 4.350 0.065 0.000 0.191 702 E C 2.011 178.556 176.600 -0.093 0.000 0.987 702 E CA 0.880 57.251 56.400 -0.049 0.000 0.799 702 E CB 0.050 29.722 29.700 -0.046 0.000 0.752 702 E HN 0.082 nan 8.360 nan 0.000 0.449 703 E N 0.896 121.015 120.200 -0.135 0.000 2.077 703 E HA -0.147 4.243 4.350 0.065 0.000 0.193 703 E C 1.513 178.004 176.600 -0.183 0.000 0.989 703 E CA 1.291 57.535 56.400 -0.260 0.000 0.800 703 E CB -0.103 29.275 29.700 -0.537 0.000 0.746 703 E HN 0.251 nan 8.360 nan 0.000 0.452 704 N N -0.110 118.549 118.700 -0.068 0.000 2.142 704 N HA -0.132 4.647 4.740 0.065 0.000 0.186 704 N C 1.564 177.039 175.510 -0.057 0.000 1.023 704 N CA 0.974 54.013 53.050 -0.019 0.000 0.852 704 N CB -0.063 38.447 38.487 0.039 0.000 0.998 704 N HN 0.218 nan 8.380 nan 0.000 0.424 705 E N 0.368 120.533 120.200 -0.059 0.000 2.118 705 E HA -0.145 4.244 4.350 0.065 0.000 0.195 705 E C 2.187 178.731 176.600 -0.093 0.000 0.992 705 E CA 0.986 57.346 56.400 -0.066 0.000 0.804 705 E CB -0.194 29.474 29.700 -0.054 0.000 0.741 705 E HN 0.443 nan 8.360 nan 0.000 0.458 706 G N 1.181 109.916 108.800 -0.109 0.000 2.408 706 G HA2 -0.210 3.790 3.960 0.065 0.000 0.217 706 G HA3 -0.210 3.790 3.960 0.065 0.000 0.217 706 G C 1.589 176.404 174.900 -0.141 0.000 1.150 706 G CA 0.387 45.412 45.100 -0.125 0.000 0.776 706 G HN 0.120 nan 8.290 nan 0.000 0.542 707 I N 0.433 120.917 120.570 -0.144 0.000 2.394 707 I HA -0.124 4.085 4.170 0.065 0.000 0.251 707 I C 2.638 178.628 176.117 -0.212 0.000 1.136 707 I CA 0.355 61.555 61.300 -0.167 0.000 1.425 707 I CB -0.025 37.901 38.000 -0.122 0.000 1.079 707 I HN 0.021 nan 8.210 nan 0.000 0.425 708 V N 0.301 120.115 119.914 -0.166 0.000 2.453 708 V HA -0.237 3.922 4.120 0.065 0.000 0.247 708 V C 2.366 178.353 176.094 -0.178 0.000 1.048 708 V CA 1.567 63.765 62.300 -0.171 0.000 1.049 708 V CB -0.629 31.127 31.823 -0.112 0.000 0.672 708 V HN 0.458 nan 8.190 nan 0.000 0.457 709 Q N -0.564 119.144 119.800 -0.153 0.000 2.050 709 Q HA -0.229 4.150 4.340 0.065 0.000 0.202 709 Q C 2.308 178.209 176.000 -0.166 0.000 0.980 709 Q CA 1.715 57.430 55.803 -0.147 0.000 0.840 709 Q CB -0.341 28.324 28.738 -0.121 0.000 0.898 709 Q HN 0.481 nan 8.270 nan 0.000 0.424 710 L N 0.975 122.095 121.223 -0.172 0.000 2.093 710 L HA -0.148 4.231 4.340 0.065 0.000 0.208 710 L C 2.227 178.971 176.870 -0.210 0.000 1.085 710 L CA 1.576 56.316 54.840 -0.167 0.000 0.755 710 L CB -0.272 41.695 42.059 -0.154 0.000 0.904 710 L HN 0.040 nan 8.230 nan 0.000 0.435 711 R N -0.498 119.803 120.500 -0.332 0.000 2.088 711 R HA -0.170 4.209 4.340 0.065 0.000 0.232 711 R C 2.276 178.463 176.300 -0.189 0.000 1.136 711 R CA 2.244 58.054 56.100 -0.484 0.000 0.926 711 R CB -0.637 29.230 30.300 -0.721 0.000 0.837 711 R HN 0.334 nan 8.270 nan 0.000 0.429 712 I N 0.847 121.304 120.570 -0.188 0.000 2.113 712 I HA -0.358 3.851 4.170 0.065 0.000 0.242 712 I C 2.472 178.470 176.117 -0.198 0.000 1.064 712 I CA 1.254 62.444 61.300 -0.183 0.000 1.320 712 I CB -0.423 37.436 38.000 -0.235 0.000 1.028 712 I HN 0.223 nan 8.210 nan 0.000 0.406 713 L N 0.739 121.848 121.223 -0.191 0.000 2.012 713 L HA -0.192 4.187 4.340 0.065 0.000 0.210 713 L C 2.546 179.353 176.870 -0.105 0.000 1.073 713 L CA 1.878 56.616 54.840 -0.171 0.000 0.748 713 L CB -0.660 41.316 42.059 -0.138 0.000 0.891 713 L HN 0.084 nan 8.230 nan 0.000 0.431 714 R N -0.787 119.679 120.500 -0.055 0.000 2.189 714 R HA -0.034 4.345 4.340 0.065 0.000 0.223 714 R C 2.018 178.345 176.300 0.045 0.000 1.092 714 R CA 1.421 57.531 56.100 0.015 0.000 0.989 714 R CB -0.931 29.416 30.300 0.077 0.000 0.876 714 R HN 0.465 nan 8.270 nan 0.000 0.457 715 T N 0.978 115.557 114.554 0.042 0.000 2.978 715 T HA -0.011 4.378 4.350 0.065 0.000 0.262 715 T C 1.782 176.455 174.700 -0.046 0.000 1.063 715 T CA 0.668 62.788 62.100 0.032 0.000 1.140 715 T CB 0.178 69.086 68.868 0.066 0.000 0.886 715 T HN 0.302 nan 8.240 nan 0.000 0.470 716 Q N 0.859 120.596 119.800 -0.105 0.000 2.083 716 Q HA -0.069 4.310 4.340 0.065 0.000 0.198 716 Q C 2.232 178.188 176.000 -0.073 0.000 0.969 716 Q CA 1.083 56.803 55.803 -0.139 0.000 0.838 716 Q CB -0.090 28.481 28.738 -0.278 0.000 0.900 716 Q HN 0.632 nan 8.270 nan 0.000 0.436 717 E N 0.966 121.134 120.200 -0.054 0.000 2.072 717 E HA -0.138 4.251 4.350 0.065 0.000 0.191 717 E C 2.006 178.603 176.600 -0.004 0.000 0.985 717 E CA 0.899 57.290 56.400 -0.015 0.000 0.801 717 E CB -0.110 29.583 29.700 -0.011 0.000 0.750 717 E HN 0.305 nan 8.360 nan 0.000 0.452 718 A N 1.331 124.144 122.820 -0.012 0.000 1.898 718 A HA -0.146 4.213 4.320 0.065 0.000 0.216 718 A C 2.185 179.756 177.584 -0.023 0.000 1.181 718 A CA 0.963 52.990 52.037 -0.016 0.000 0.620 718 A CB -0.515 18.473 19.000 -0.021 0.000 0.819 718 A HN 0.115 nan 8.150 nan 0.000 0.442 719 I N -0.327 120.226 120.570 -0.028 0.000 2.202 719 I HA -0.246 3.963 4.170 0.065 0.000 0.242 719 I C 2.325 178.443 176.117 0.002 0.000 1.091 719 I CA 1.262 62.542 61.300 -0.032 0.000 1.368 719 I CB -0.329 37.638 38.000 -0.055 0.000 1.058 719 I HN 0.310 nan 8.210 nan 0.000 0.410 720 I N 0.359 120.953 120.570 0.039 0.000 2.127 720 I HA -0.379 3.830 4.170 0.065 0.000 0.241 720 I C 2.731 178.864 176.117 0.027 0.000 1.075 720 I CA 1.608 62.978 61.300 0.116 0.000 1.334 720 I CB -0.556 37.547 38.000 0.173 0.000 1.040 720 I HN 0.375 nan 8.210 nan 0.000 0.405 721 Q N 1.399 121.203 119.800 0.006 0.000 2.062 721 Q HA -0.257 4.122 4.340 0.065 0.000 0.209 721 Q C 2.320 178.278 176.000 -0.070 0.000 0.996 721 Q CA 2.206 57.991 55.803 -0.030 0.000 0.859 721 Q CB -0.191 28.538 28.738 -0.015 0.000 0.920 721 Q HN 0.532 nan 8.270 nan 0.000 0.415 722 I N -0.016 120.522 120.570 -0.053 0.000 2.361 722 I HA -0.268 3.941 4.170 0.065 0.000 0.251 722 I C 2.383 178.447 176.117 -0.087 0.000 1.133 722 I CA 0.789 62.055 61.300 -0.057 0.000 1.413 722 I CB -0.118 37.859 38.000 -0.037 0.000 1.073 722 I HN 0.356 nan 8.210 nan 0.000 0.424 723 M N 0.524 120.060 119.600 -0.105 0.000 2.236 723 M HA -0.107 4.412 4.480 0.065 0.000 0.266 723 M C 1.987 177.940 176.300 -0.578 0.000 1.070 723 M CA 1.635 56.835 55.300 -0.166 0.000 1.137 723 M CB -0.251 32.374 32.600 0.042 0.000 1.378 723 M HN -0.111 nan 8.290 nan 0.000 0.426 724 K N -0.966 119.066 120.400 -0.614 0.000 2.555 724 K HA -0.056 4.303 4.320 0.065 0.000 0.193 724 K C 1.568 177.951 176.600 -0.362 0.000 1.032 724 K CA 0.578 56.421 56.287 -0.741 0.000 1.004 724 K CB 0.115 32.411 32.500 -0.340 0.000 0.804 724 K HN 0.389 nan 8.250 nan 0.000 0.496 725 M N -0.341 119.110 119.600 -0.249 0.000 3.101 725 M HA 0.133 4.652 4.480 0.065 0.000 0.236 725 M C -0.307 175.935 176.300 -0.096 0.000 1.538 725 M CA 0.032 55.255 55.300 -0.130 0.000 1.309 725 M CB 0.597 33.146 32.600 -0.084 0.000 1.141 725 M HN -0.176 nan 8.290 nan 0.000 0.579 726 R N 1.610 122.062 120.500 -0.080 0.000 2.459 726 R HA 0.235 4.614 4.340 0.065 0.000 0.281 726 R C 0.207 176.485 176.300 -0.037 0.000 1.050 726 R CA -0.222 55.859 56.100 -0.031 0.000 1.055 726 R CB 0.392 30.691 30.300 -0.003 0.000 1.045 726 R HN 0.196 nan 8.270 nan 0.000 0.495 727 K N 0.938 121.348 120.400 0.017 0.000 2.354 727 K HA 0.103 4.462 4.320 0.065 0.000 0.194 727 K C 0.137 176.816 176.600 0.130 0.000 1.038 727 K CA 0.309 56.643 56.287 0.079 0.000 1.052 727 K CB 0.616 33.178 32.500 0.104 0.000 0.861 727 K HN 0.400 nan 8.250 nan 0.000 0.535 728 K N 0.904 121.360 120.400 0.093 0.000 2.565 728 K HA 0.388 4.747 4.320 0.065 0.000 0.249 728 K C -1.752 174.904 176.600 0.094 0.000 0.958 728 K CA -0.431 55.919 56.287 0.105 0.000 0.806 728 K CB 1.466 34.011 32.500 0.076 0.000 1.194 728 K HN -0.041 nan 8.250 nan 0.000 0.434 729 I N 2.234 122.884 120.570 0.134 0.000 2.913 729 I HA 0.347 4.556 4.170 0.065 0.000 0.302 729 I C -0.839 175.379 176.117 0.169 0.000 1.246 729 I CA -0.515 60.861 61.300 0.126 0.000 1.010 729 I CB 2.346 40.414 38.000 0.114 0.000 1.259 729 I HN 0.810 nan 8.210 nan 0.000 0.434 730 S N 4.853 120.623 115.700 0.117 0.000 2.584 730 S HA 0.189 4.698 4.470 0.065 0.000 0.273 730 S C 0.855 175.567 174.600 0.187 0.000 1.311 730 S CA -0.505 57.757 58.200 0.104 0.000 1.034 730 S CB 1.373 64.603 63.200 0.049 0.000 0.939 730 S HN 0.822 nan 8.310 nan 0.000 0.513 731 N N 2.391 121.229 118.700 0.230 0.000 2.037 731 N HA -0.253 4.526 4.740 0.065 0.000 0.196 731 N C 1.904 177.507 175.510 0.155 0.000 1.034 731 N CA 2.030 55.275 53.050 0.324 0.000 0.861 731 N CB -1.054 37.610 38.487 0.294 0.000 1.039 731 N HN 0.846 nan 8.380 nan 0.000 0.427 732 A N 1.061 123.938 122.820 0.095 0.000 1.881 732 A HA -0.278 4.081 4.320 0.065 0.000 0.219 732 A C 2.242 179.854 177.584 0.046 0.000 1.215 732 A CA 2.236 54.306 52.037 0.055 0.000 0.648 732 A CB -1.295 17.727 19.000 0.036 0.000 0.832 732 A HN 0.653 nan 8.150 nan 0.000 0.455 733 Q N -1.205 118.625 119.800 0.050 0.000 2.152 733 Q HA -0.208 4.171 4.340 0.065 0.000 0.206 733 Q C 2.023 178.042 176.000 0.032 0.000 0.985 733 Q CA 1.787 57.612 55.803 0.037 0.000 0.863 733 Q CB -0.244 28.520 28.738 0.042 0.000 0.904 733 Q HN 0.632 nan 8.270 nan 0.000 0.422 734 L N 0.483 121.739 121.223 0.054 0.000 2.056 734 L HA -0.196 4.183 4.340 0.065 0.000 0.207 734 L C 2.362 179.229 176.870 -0.005 0.000 1.078 734 L CA 1.942 56.797 54.840 0.025 0.000 0.749 734 L CB -0.594 41.484 42.059 0.032 0.000 0.901 734 L HN 0.266 nan 8.230 nan 0.000 0.433 735 Q N -1.119 118.685 119.800 0.007 0.000 2.030 735 Q HA -0.266 4.113 4.340 0.065 0.000 0.204 735 Q C 2.229 178.210 176.000 -0.031 0.000 0.986 735 Q CA 2.704 58.498 55.803 -0.015 0.000 0.843 735 Q CB -0.289 28.449 28.738 0.001 0.000 0.904 735 Q HN 0.678 nan 8.270 nan 0.000 0.420 736 T N -0.370 114.173 114.554 -0.018 0.000 2.821 736 T HA -0.171 4.218 4.350 0.065 0.000 0.267 736 T C 1.470 176.151 174.700 -0.033 0.000 1.046 736 T CA 1.532 63.616 62.100 -0.027 0.000 1.139 736 T CB -0.241 68.617 68.868 -0.016 0.000 0.871 736 T HN 0.617 nan 8.240 nan 0.000 0.454 737 E N 0.102 120.286 120.200 -0.026 0.000 2.489 737 E HA 0.089 4.478 4.350 0.065 0.000 0.193 737 E C 2.013 178.588 176.600 -0.042 0.000 1.057 737 E CA 0.126 56.508 56.400 -0.030 0.000 0.866 737 E CB -0.185 29.503 29.700 -0.020 0.000 0.916 737 E HN 0.506 nan 8.360 nan 0.000 0.500 738 L N 0.363 121.555 121.223 -0.052 0.000 2.202 738 L HA 0.060 4.439 4.340 0.065 0.000 0.205 738 L C 2.039 178.847 176.870 -0.104 0.000 1.083 738 L CA 0.797 55.595 54.840 -0.070 0.000 0.790 738 L CB 0.034 42.050 42.059 -0.072 0.000 0.942 738 L HN -0.002 nan 8.230 nan 0.000 0.452 739 V N 0.121 119.972 119.914 -0.104 0.000 2.490 739 V HA -0.272 3.887 4.120 0.065 0.000 0.250 739 V C 2.581 178.606 176.094 -0.115 0.000 1.061 739 V CA 1.990 64.209 62.300 -0.135 0.000 1.064 739 V CB -0.556 31.204 31.823 -0.106 0.000 0.670 739 V HN 0.586 nan 8.190 nan 0.000 0.461 740 E N -0.002 120.151 120.200 -0.078 0.000 2.106 740 E HA -0.187 4.202 4.350 0.065 0.000 0.192 740 E C 2.133 178.700 176.600 -0.055 0.000 0.984 740 E CA 1.340 57.705 56.400 -0.058 0.000 0.806 740 E CB -0.104 29.572 29.700 -0.041 0.000 0.750 740 E HN 0.633 nan 8.360 nan 0.000 0.458 741 I N 0.631 121.166 120.570 -0.057 0.000 2.439 741 I HA -0.214 3.995 4.170 0.065 0.000 0.251 741 I C 1.751 177.840 176.117 -0.046 0.000 1.139 741 I CA 0.745 62.020 61.300 -0.042 0.000 1.438 741 I CB 0.022 38.001 38.000 -0.036 0.000 1.085 741 I HN 0.143 nan 8.210 nan 0.000 0.427 742 L N 0.505 121.672 121.223 -0.093 0.000 2.612 742 L HA 0.042 4.421 4.340 0.065 0.000 0.230 742 L C 2.178 178.980 176.870 -0.114 0.000 1.140 742 L CA 0.113 54.885 54.840 -0.115 0.000 0.896 742 L CB -0.528 41.345 42.059 -0.309 0.000 1.065 742 L HN 0.182 nan 8.230 nan 0.000 0.447 743 K N 1.149 121.497 120.400 -0.086 0.000 2.052 743 K HA -0.241 4.118 4.320 0.065 0.000 0.215 743 K C 1.428 178.013 176.600 -0.025 0.000 1.053 743 K CA 1.810 58.061 56.287 -0.061 0.000 0.934 743 K CB 0.036 32.512 32.500 -0.040 0.000 0.717 743 K HN 0.315 nan 8.250 nan 0.000 0.450 744 N N -0.086 118.612 118.700 -0.003 0.000 2.370 744 N HA -0.019 4.760 4.740 0.065 0.000 0.198 744 N C 1.016 176.550 175.510 0.041 0.000 1.156 744 N CA 0.393 53.453 53.050 0.017 0.000 0.839 744 N CB 0.469 38.967 38.487 0.017 0.000 0.989 744 N HN 0.426 nan 8.380 nan 0.000 0.468 745 M N -0.909 118.739 119.600 0.080 0.000 2.902 745 M HA 0.176 4.695 4.480 0.065 0.000 0.225 745 M C -0.656 175.819 176.300 0.291 0.000 1.711 745 M CA 0.495 55.896 55.300 0.168 0.000 1.213 745 M CB 0.660 33.409 32.600 0.248 0.000 1.265 745 M HN -0.073 nan 8.290 nan 0.000 0.577 746 F N -0.383 119.557 119.950 -0.016 0.000 3.052 746 F HA 0.591 5.157 4.527 0.065 0.000 0.323 746 F C -2.208 173.584 175.800 -0.013 0.000 1.178 746 F CA -1.444 56.550 58.000 -0.010 0.000 0.892 746 F CB 1.034 40.027 39.000 -0.011 0.000 1.416 746 F HN -0.074 nan 8.300 nan 0.000 0.488 747 L N 3.910 124.972 121.223 -0.267 0.000 2.366 747 L HA 0.610 4.989 4.340 0.065 0.000 0.266 747 L C -2.646 174.034 176.870 -0.315 0.000 1.010 747 L CA -2.195 52.428 54.840 -0.361 0.000 0.879 747 L CB 1.021 43.007 42.059 -0.121 0.000 1.228 747 L HN 0.402 nan 8.230 nan 0.000 0.439 748 P HA 0.050 nan 4.420 nan 0.000 0.265 748 P C -0.923 176.352 177.300 -0.041 0.000 1.193 748 P CA 0.071 63.087 63.100 -0.140 0.000 0.765 748 P CB 0.715 32.302 31.700 -0.188 0.000 0.823 749 Q N 1.672 121.497 119.800 0.042 0.000 2.260 749 Q HA 0.128 4.507 4.340 0.065 0.000 0.238 749 Q C 1.543 177.554 176.000 0.019 0.000 0.948 749 Q CA -0.590 55.227 55.803 0.024 0.000 0.895 749 Q CB 1.082 29.844 28.738 0.041 0.000 1.218 749 Q HN 0.354 nan 8.270 nan 0.000 0.470 750 K N 1.174 121.582 120.400 0.014 0.000 2.074 750 K HA -0.262 4.097 4.320 0.065 0.000 0.209 750 K C 1.816 178.432 176.600 0.027 0.000 1.048 750 K CA 1.553 57.850 56.287 0.018 0.000 0.926 750 K CB -0.027 32.485 32.500 0.021 0.000 0.713 750 K HN 0.420 nan 8.250 nan 0.000 0.444 751 K N 1.098 121.516 120.400 0.029 0.000 2.009 751 K HA -0.147 4.212 4.320 0.065 0.000 0.210 751 K C 2.271 178.890 176.600 0.032 0.000 1.049 751 K CA 1.515 57.821 56.287 0.032 0.000 0.929 751 K CB -0.069 32.448 32.500 0.030 0.000 0.714 751 K HN 0.114 nan 8.250 nan 0.000 0.440 752 M N 0.846 120.465 119.600 0.033 0.000 2.117 752 M HA -0.185 4.334 4.480 0.065 0.000 0.262 752 M C 1.859 178.170 176.300 0.019 0.000 1.065 752 M CA 1.653 56.971 55.300 0.030 0.000 1.114 752 M CB -0.174 32.460 32.600 0.057 0.000 1.361 752 M HN 0.205 nan 8.290 nan 0.000 0.408 753 I N 0.117 120.696 120.570 0.016 0.000 2.208 753 I HA -0.337 3.872 4.170 0.065 0.000 0.245 753 I C 2.575 178.691 176.117 -0.002 0.000 1.097 753 I CA 1.386 62.683 61.300 -0.006 0.000 1.363 753 I CB -0.651 37.340 38.000 -0.015 0.000 1.051 753 I HN 0.379 nan 8.210 nan 0.000 0.413 754 K N 1.083 121.499 120.400 0.026 0.000 2.057 754 K HA -0.196 4.163 4.320 0.065 0.000 0.207 754 K C 1.965 178.601 176.600 0.061 0.000 1.049 754 K CA 1.522 57.840 56.287 0.053 0.000 0.931 754 K CB 0.017 32.557 32.500 0.067 0.000 0.714 754 K HN 0.378 nan 8.250 nan 0.000 0.440 755 E N 0.051 120.282 120.200 0.052 0.000 2.051 755 E HA -0.214 4.175 4.350 0.065 0.000 0.192 755 E C 2.217 178.870 176.600 0.089 0.000 0.991 755 E CA 1.014 57.455 56.400 0.068 0.000 0.799 755 E CB 0.043 29.766 29.700 0.039 0.000 0.748 755 E HN 0.261 nan 8.360 nan 0.000 0.449 756 Q N 0.614 120.434 119.800 0.033 0.000 2.016 756 Q HA -0.086 4.293 4.340 0.065 0.000 0.200 756 Q C 2.340 178.399 176.000 0.099 0.000 0.978 756 Q CA 0.997 56.814 55.803 0.024 0.000 0.833 756 Q CB -0.441 28.261 28.738 -0.061 0.000 0.895 756 Q HN 0.363 nan 8.270 nan 0.000 0.427 757 I N 0.841 121.418 120.570 0.012 0.000 2.151 757 I HA -0.324 3.885 4.170 0.065 0.000 0.243 757 I C 2.274 178.434 176.117 0.071 0.000 1.080 757 I CA 1.336 62.603 61.300 -0.055 0.000 1.339 757 I CB -0.101 37.776 38.000 -0.205 0.000 1.039 757 I HN 0.211 nan 8.210 nan 0.000 0.409 758 E N 0.042 120.314 120.200 0.121 0.000 2.058 758 E HA -0.301 4.088 4.350 0.065 0.000 0.194 758 E C 1.758 178.473 176.600 0.191 0.000 0.997 758 E CA 1.686 58.177 56.400 0.152 0.000 0.801 758 E CB -0.400 29.385 29.700 0.141 0.000 0.746 758 E HN 0.523 nan 8.360 nan 0.000 0.450 759 W N 0.310 121.627 121.300 0.028 0.000 2.363 759 W HA -0.123 4.576 4.660 0.066 0.000 0.296 759 W C 1.594 178.154 176.519 0.067 0.000 1.212 759 W CA 1.308 58.684 57.345 0.052 0.000 1.260 759 W CB -0.120 29.332 29.460 -0.012 0.000 1.131 759 W HN 0.072 nan 8.180 nan 0.000 0.530 760 L N -0.015 121.392 121.223 0.307 0.000 2.141 760 L HA -0.202 4.178 4.340 0.065 0.000 0.209 760 L C 2.317 179.252 176.870 0.109 0.000 1.094 760 L CA 1.105 56.037 54.840 0.152 0.000 0.763 760 L CB -0.696 41.446 42.059 0.139 0.000 0.908 760 L HN 0.038 nan 8.230 nan 0.000 0.437 761 I N 0.289 120.923 120.570 0.106 0.000 2.163 761 I HA -0.293 3.916 4.170 0.065 0.000 0.240 761 I C 2.578 178.715 176.117 0.034 0.000 1.081 761 I CA 1.674 63.033 61.300 0.099 0.000 1.353 761 I CB -0.316 37.759 38.000 0.125 0.000 1.054 761 I HN 0.372 nan 8.210 nan 0.000 0.407 762 E N 0.046 120.235 120.200 -0.019 0.000 2.338 762 E HA -0.231 4.158 4.350 0.065 0.000 0.197 762 E C 1.675 178.144 176.600 -0.218 0.000 1.007 762 E CA 1.136 57.473 56.400 -0.106 0.000 0.849 762 E CB -0.255 29.373 29.700 -0.120 0.000 0.774 762 E HN 0.578 nan 8.360 nan 0.000 0.506 763 H N 0.734 119.648 119.070 -0.261 0.000 2.529 763 H HA 0.163 4.758 4.556 0.065 0.000 0.277 763 H C -0.017 175.333 175.328 0.035 0.000 1.004 763 H CA 0.352 56.251 56.048 -0.248 0.000 1.167 763 H CB 0.497 29.855 29.762 -0.673 0.000 1.445 763 H HN 0.031 nan 8.280 nan 0.000 0.554 764 K N -0.601 119.849 120.400 0.085 0.000 3.230 764 K HA -0.221 4.138 4.320 0.065 0.000 0.285 764 K C 0.082 176.694 176.600 0.019 0.000 1.196 764 K CA 0.551 56.852 56.287 0.023 0.000 0.838 764 K CB -2.318 30.134 32.500 -0.079 0.000 1.262 764 K HN 0.419 nan 8.250 nan 0.000 0.492 765 Y N -0.422 119.854 120.300 -0.040 0.000 2.436 765 Y HA 0.278 4.867 4.550 0.065 0.000 0.288 765 Y C 1.681 177.542 175.900 -0.064 0.000 1.112 765 Y CA 0.606 58.675 58.100 -0.051 0.000 1.220 765 Y CB 0.458 38.947 38.460 0.047 0.000 1.073 765 Y HN 0.376 nan 8.280 nan 0.000 0.552 766 I N -2.624 118.053 120.570 0.178 0.000 3.466 766 I HA 0.838 5.047 4.170 0.065 0.000 0.311 766 I C -1.032 175.172 176.117 0.145 0.000 1.155 766 I CA -1.598 59.797 61.300 0.158 0.000 0.959 766 I CB 2.540 40.666 38.000 0.209 0.000 1.332 766 I HN -0.297 nan 8.210 nan 0.000 0.483 767 R N 1.360 121.974 120.500 0.189 0.000 2.604 767 R HA 0.477 4.856 4.340 0.065 0.000 0.261 767 R C -1.580 174.830 176.300 0.183 0.000 1.080 767 R CA -0.616 55.578 56.100 0.157 0.000 0.917 767 R CB 1.592 31.939 30.300 0.079 0.000 1.252 767 R HN 0.807 nan 8.270 nan 0.000 0.456 768 R N 1.235 121.810 120.500 0.125 0.000 2.801 768 R HA 0.128 4.507 4.340 0.065 0.000 0.273 768 R C -0.083 176.191 176.300 -0.044 0.000 1.080 768 R CA -0.188 55.897 56.100 -0.024 0.000 1.197 768 R CB 0.300 30.563 30.300 -0.062 0.000 1.109 768 R HN 0.625 nan 8.270 nan 0.000 0.535 769 D N 0.878 121.208 120.400 -0.116 0.000 2.362 769 D HA -0.042 4.637 4.640 0.065 0.000 0.242 769 D C 0.609 176.880 176.300 -0.048 0.000 1.132 769 D CA 0.172 54.131 54.000 -0.068 0.000 0.907 769 D CB 0.924 41.670 40.800 -0.089 0.000 1.195 769 D HN 0.442 nan 8.370 nan 0.000 0.429 770 E N 0.836 121.020 120.200 -0.027 0.000 2.038 770 E HA -0.153 4.236 4.350 0.065 0.000 0.195 770 E C 0.627 177.211 176.600 -0.027 0.000 1.000 770 E CA 0.786 57.174 56.400 -0.021 0.000 0.803 770 E CB -0.009 29.683 29.700 -0.012 0.000 0.750 770 E HN 0.149 nan 8.360 nan 0.000 0.448 771 S N 0.723 116.405 115.700 -0.030 0.000 2.257 771 S HA 0.142 4.651 4.470 0.065 0.000 0.191 771 S C -1.357 173.217 174.600 -0.042 0.000 1.386 771 S CA -0.491 57.690 58.200 -0.031 0.000 1.233 771 S CB -0.057 63.130 63.200 -0.022 0.000 1.138 771 S HN 0.165 nan 8.310 nan 0.000 0.483 772 D N 1.594 121.957 120.400 -0.060 0.000 2.334 772 D HA 0.064 4.743 4.640 0.065 0.000 0.182 772 D C 0.469 176.697 176.300 -0.120 0.000 1.157 772 D CA -0.351 53.600 54.000 -0.082 0.000 0.807 772 D CB 0.501 41.246 40.800 -0.091 0.000 2.649 772 D HN 0.321 nan 8.370 nan 0.000 0.494 773 I N 2.220 122.727 120.570 -0.106 0.000 3.083 773 I HA -0.125 4.084 4.170 0.065 0.000 0.273 773 I C 1.443 177.431 176.117 -0.215 0.000 1.297 773 I CA 0.478 61.707 61.300 -0.117 0.000 1.452 773 I CB -0.101 37.863 38.000 -0.061 0.000 1.078 773 I HN 0.228 nan 8.210 nan 0.000 0.484 774 N N 0.353 118.890 118.700 -0.272 0.000 2.205 774 N HA 0.078 4.857 4.740 0.065 0.000 0.214 774 N C 0.353 175.403 175.510 -0.765 0.000 1.196 774 N CA 0.133 52.922 53.050 -0.435 0.000 1.092 774 N CB -0.740 37.637 38.487 -0.184 0.000 1.422 774 N HN -0.084 nan 8.380 nan 0.000 0.483 775 T N 2.786 117.104 114.554 -0.394 0.000 2.097 775 T HA -0.176 4.213 4.350 0.065 0.000 0.243 775 T C -0.551 173.919 174.700 -0.383 0.000 1.038 775 T CA 0.886 62.836 62.100 -0.251 0.000 1.640 775 T CB -1.015 67.787 68.868 -0.110 0.000 1.030 775 T HN 0.112 nan 8.240 nan 0.000 0.404 776 F N 2.676 122.654 119.950 0.047 0.000 2.458 776 F HA 0.650 5.216 4.527 0.065 0.000 0.330 776 F C 0.777 176.623 175.800 0.077 0.000 1.082 776 F CA -1.349 56.689 58.000 0.062 0.000 0.995 776 F CB 1.161 40.206 39.000 0.075 0.000 1.170 776 F HN 0.334 nan 8.300 nan 0.000 0.478 777 I N 2.524 123.254 120.570 0.267 0.000 2.389 777 I HA 0.194 4.403 4.170 0.065 0.000 0.288 777 I C -0.885 175.374 176.117 0.238 0.000 0.999 777 I CA -1.049 60.374 61.300 0.205 0.000 1.129 777 I CB 1.338 39.411 38.000 0.121 0.000 1.288 777 I HN 0.489 nan 8.210 nan 0.000 0.444 778 Y N 8.281 128.644 120.300 0.105 0.000 2.497 778 Y HA 0.368 4.957 4.550 0.065 0.000 0.334 778 Y C -0.044 175.897 175.900 0.070 0.000 1.199 778 Y CA -0.311 57.844 58.100 0.092 0.000 1.425 778 Y CB 0.611 39.116 38.460 0.075 0.000 1.291 778 Y HN 0.503 nan 8.280 nan 0.000 0.562 779 M N 5.045 124.406 119.600 -0.397 0.000 2.234 779 M HA 0.733 5.252 4.480 0.065 0.000 0.267 779 M C -0.587 175.411 176.300 -0.505 0.000 1.022 779 M CA -0.464 54.638 55.300 -0.329 0.000 0.993 779 M CB 1.634 34.157 32.600 -0.128 0.000 1.836 779 M HN 1.073 nan 8.290 nan 0.000 0.479 780 A N 0.000 122.551 122.820 -0.448 0.000 2.254 780 A HA 0.000 4.359 4.320 0.065 0.000 0.244 780 A CA 0.000 51.815 52.037 -0.369 0.000 0.836 780 A CB 0.000 18.803 19.000 -0.329 0.000 0.831 780 A HN 0.000 nan 8.150 nan 0.000 0.486