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 1u2j_1_A DATA FIRST_RESID 432 DATA SEQUENCE LIWQDPLPQP IYNPTEQDII DLKFAIADSG LSVSELVSVA WASASTFRGG DATA SEQUENCE DKRGGANGAR LALMPQRDWD VNAAAVRALP VLEKIQKESG KASLADIIVL DATA SEQUENCE AGVVGVEKAA SAAGLSIHVP FAPGRVDARQ DQTDIEMFEL LEPIADGFRN DATA SEQUENCE YRARLDVSTT ESLLIDKAQQ LTLTAPEMTA LVGGMRVLGA NFDGSKNGVF DATA SEQUENCE TDRVGVLSND FFVNLLDMRY EWKATDESKE LFEGRDRETG EVKFTASRAD DATA SEQUENCE LVFGSNSVLR AVAEVYASSD AHEKFVKDFV AAWVKVMNLD RFDLL 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 432 L HA 0.000 nan 4.340 nan 0.000 0.249 432 L C 0.000 176.854 176.870 -0.027 0.000 1.165 432 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 432 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 433 I N -0.583 119.996 120.570 0.016 0.000 2.703 433 I HA 0.056 4.226 4.170 -0.000 0.000 0.259 433 I C -0.153 176.037 176.117 0.122 0.000 1.151 433 I CA 0.381 61.711 61.300 0.050 0.000 1.470 433 I CB 0.395 38.432 38.000 0.061 0.000 1.112 433 I HN 0.373 nan 8.210 nan 0.000 0.437 434 W N 2.925 124.191 121.300 -0.057 0.000 2.554 434 W HA 0.402 5.062 4.660 -0.000 0.000 0.324 434 W C -1.243 175.238 176.519 -0.064 0.000 1.018 434 W CA -0.642 56.668 57.345 -0.058 0.000 1.243 434 W CB 1.186 30.602 29.460 -0.073 0.000 1.345 434 W HN 0.016 nan 8.180 nan 0.000 0.441 435 Q N 3.875 123.305 119.800 -0.616 0.000 2.345 435 Q HA 0.334 4.674 4.340 -0.000 0.000 0.268 435 Q C -1.257 174.412 176.000 -0.551 0.000 1.054 435 Q CA -0.228 55.338 55.803 -0.394 0.000 0.835 435 Q CB 1.911 30.500 28.738 -0.249 0.000 1.339 435 Q HN 0.303 nan 8.270 nan 0.000 0.447 436 D N 5.190 125.500 120.400 -0.150 0.000 2.274 436 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 436 D C -2.208 174.098 176.300 0.009 0.000 1.104 436 D CA -1.194 52.818 54.000 0.020 0.000 0.840 436 D CB 1.293 42.309 40.800 0.361 0.000 1.100 436 D HN 0.485 nan 8.370 nan 0.000 0.477 437 P HA 0.188 nan 4.420 nan 0.000 0.271 437 P C -0.623 176.691 177.300 0.023 0.000 1.218 437 P CA -0.448 62.636 63.100 -0.026 0.000 0.780 437 P CB 1.325 32.993 31.700 -0.053 0.000 0.901 438 L N 3.548 124.782 121.223 0.019 0.000 2.370 438 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 438 L C -2.085 174.792 176.870 0.011 0.000 1.002 438 L CA -1.893 52.963 54.840 0.026 0.000 0.818 438 L CB 1.672 43.758 42.059 0.045 0.000 1.325 438 L HN 0.315 nan 8.230 nan 0.000 0.418 439 P HA 0.292 nan 4.420 nan 0.000 0.281 439 P C -0.835 176.467 177.300 0.003 0.000 1.264 439 P CA -0.750 62.350 63.100 0.001 0.000 0.824 439 P CB 0.881 32.581 31.700 0.000 0.000 1.092 440 Q N 1.365 121.162 119.800 -0.006 0.000 2.330 440 Q HA 0.143 4.483 4.340 -0.000 0.000 0.279 440 Q C -1.793 174.202 176.000 -0.008 0.000 1.024 440 Q CA -1.052 54.746 55.803 -0.008 0.000 0.900 440 Q CB -0.355 28.373 28.738 -0.017 0.000 1.221 440 Q HN 0.371 nan 8.270 nan 0.000 0.396 441 P HA -0.010 nan 4.420 nan 0.000 0.266 441 P C 0.598 177.879 177.300 -0.031 0.000 1.215 441 P CA 0.339 63.449 63.100 0.016 0.000 0.763 441 P CB 0.230 31.948 31.700 0.031 0.000 0.806 442 I N 0.077 120.593 120.570 -0.090 0.000 3.793 442 I HA 0.143 4.313 4.170 -0.000 0.000 0.315 442 I C -0.533 175.325 176.117 -0.432 0.000 1.275 442 I CA 0.105 61.243 61.300 -0.270 0.000 1.214 442 I CB -0.379 37.395 38.000 -0.378 0.000 1.018 442 I HN 0.044 nan 8.210 nan 0.000 0.439 443 Y N 1.821 122.126 120.300 0.008 0.000 2.562 443 Y HA 0.478 5.028 4.550 -0.000 0.000 0.343 443 Y C -0.666 175.243 175.900 0.014 0.000 1.025 443 Y CA -0.992 57.116 58.100 0.013 0.000 1.082 443 Y CB 1.746 40.218 38.460 0.020 0.000 1.264 443 Y HN 0.069 nan 8.280 nan 0.000 0.478 444 N N 1.544 120.359 118.700 0.191 0.000 2.685 444 N HA 0.264 5.004 4.740 -0.000 0.000 0.252 444 N C -3.256 172.318 175.510 0.108 0.000 1.261 444 N CA -1.361 51.759 53.050 0.117 0.000 0.768 444 N CB 1.105 39.632 38.487 0.066 0.000 1.304 444 N HN 0.215 nan 8.380 nan 0.000 0.536 445 P HA 0.105 nan 4.420 nan 0.000 0.275 445 P C 0.139 177.486 177.300 0.078 0.000 1.227 445 P CA -0.062 63.093 63.100 0.092 0.000 0.781 445 P CB 0.981 32.740 31.700 0.099 0.000 0.906 446 T N -1.619 112.974 114.554 0.066 0.000 2.862 446 T HA 0.096 4.446 4.350 -0.000 0.000 0.276 446 T C 1.218 175.959 174.700 0.068 0.000 0.974 446 T CA -0.579 61.555 62.100 0.057 0.000 0.966 446 T CB 0.692 69.586 68.868 0.043 0.000 1.072 446 T HN 0.534 nan 8.240 nan 0.000 0.538 447 E N -0.040 120.198 120.200 0.062 0.000 2.515 447 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 447 E C 1.313 177.949 176.600 0.061 0.000 1.071 447 E CA 1.034 57.478 56.400 0.073 0.000 0.880 447 E CB 0.004 29.742 29.700 0.064 0.000 0.828 447 E HN 0.717 nan 8.360 nan 0.000 0.540 448 Q N 0.331 120.159 119.800 0.047 0.000 2.391 448 Q HA 0.049 4.389 4.340 -0.000 0.000 0.243 448 Q C 1.221 177.240 176.000 0.031 0.000 0.874 448 Q CA 0.697 56.519 55.803 0.033 0.000 0.950 448 Q CB 0.298 29.048 28.738 0.021 0.000 1.103 448 Q HN 0.045 nan 8.270 nan 0.000 0.544 449 D N 0.751 121.174 120.400 0.038 0.000 2.127 449 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 449 D C 1.658 177.979 176.300 0.034 0.000 1.000 449 D CA 1.747 55.769 54.000 0.037 0.000 0.839 449 D CB -0.107 40.721 40.800 0.046 0.000 0.955 449 D HN 0.285 nan 8.370 nan 0.000 0.446 450 I N 0.588 121.188 120.570 0.051 0.000 2.151 450 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 450 I C 2.589 178.709 176.117 0.005 0.000 1.080 450 I CA 1.119 62.439 61.300 0.033 0.000 1.339 450 I CB -0.896 37.168 38.000 0.106 0.000 1.039 450 I HN 0.109 nan 8.210 nan 0.000 0.409 451 I N 0.660 121.250 120.570 0.034 0.000 2.315 451 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 451 I C 2.099 178.252 176.117 0.059 0.000 1.117 451 I CA 1.157 62.481 61.300 0.039 0.000 1.404 451 I CB -0.363 37.662 38.000 0.040 0.000 1.071 451 I HN 0.187 nan 8.210 nan 0.000 0.419 452 D N 0.801 121.231 120.400 0.050 0.000 2.144 452 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 452 D C 2.294 178.664 176.300 0.117 0.000 0.984 452 D CA 1.226 55.278 54.000 0.085 0.000 0.834 452 D CB -0.228 40.602 40.800 0.050 0.000 0.955 452 D HN 0.306 nan 8.370 nan 0.000 0.465 453 L N 0.458 121.706 121.223 0.041 0.000 2.027 453 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 453 L C 2.342 179.197 176.870 -0.025 0.000 1.074 453 L CA 1.146 55.983 54.840 -0.006 0.000 0.745 453 L CB -0.185 41.840 42.059 -0.056 0.000 0.898 453 L HN -0.076 nan 8.230 nan 0.000 0.433 454 K N -0.556 119.824 120.400 -0.034 0.000 2.113 454 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 454 K C 1.931 178.533 176.600 0.003 0.000 1.047 454 K CA 1.848 58.107 56.287 -0.046 0.000 0.928 454 K CB -0.276 32.201 32.500 -0.039 0.000 0.716 454 K HN 0.206 nan 8.250 nan 0.000 0.446 455 F N 0.646 120.566 119.950 -0.050 0.000 2.416 455 F HA 0.086 4.613 4.527 -0.000 0.000 0.296 455 F C 1.965 177.744 175.800 -0.035 0.000 1.099 455 F CA 0.665 58.643 58.000 -0.036 0.000 1.427 455 F CB -0.035 38.949 39.000 -0.025 0.000 1.079 455 F HN -0.075 nan 8.300 nan 0.000 0.536 456 A N 1.211 123.987 122.820 -0.074 0.000 1.873 456 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 456 A C 2.258 179.696 177.584 -0.242 0.000 1.186 456 A CA 1.876 53.800 52.037 -0.189 0.000 0.616 456 A CB -1.142 17.848 19.000 -0.016 0.000 0.823 456 A HN 0.488 nan 8.150 nan 0.000 0.442 457 I N -0.124 120.346 120.570 -0.167 0.000 2.179 457 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 457 I C 2.941 178.950 176.117 -0.181 0.000 1.088 457 I CA 1.083 62.296 61.300 -0.146 0.000 1.357 457 I CB -0.358 37.574 38.000 -0.113 0.000 1.051 457 I HN 0.353 nan 8.210 nan 0.000 0.409 458 A N -0.112 122.579 122.820 -0.216 0.000 2.024 458 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 458 A C 1.801 179.216 177.584 -0.283 0.000 1.164 458 A CA 2.334 54.242 52.037 -0.217 0.000 0.643 458 A CB -0.553 18.341 19.000 -0.175 0.000 0.806 458 A HN 0.494 nan 8.150 nan 0.000 0.451 459 D N -1.274 118.865 120.400 -0.435 0.000 2.368 459 D HA 0.049 4.689 4.640 -0.000 0.000 0.218 459 D C 1.680 177.839 176.300 -0.235 0.000 1.112 459 D CA 0.763 54.528 54.000 -0.392 0.000 0.834 459 D CB 0.051 40.452 40.800 -0.667 0.000 0.953 459 D HN 0.384 nan 8.370 nan 0.000 0.505 460 S N -1.445 114.141 115.700 -0.189 0.000 2.496 460 S HA 0.230 4.700 4.470 -0.000 0.000 0.224 460 S C 1.918 176.467 174.600 -0.085 0.000 0.996 460 S CA 0.646 58.773 58.200 -0.123 0.000 0.927 460 S CB 0.096 63.233 63.200 -0.106 0.000 0.774 460 S HN 0.357 nan 8.310 nan 0.000 0.524 461 G N 0.636 109.387 108.800 -0.081 0.000 2.194 461 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 461 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 461 G C -0.071 174.802 174.900 -0.046 0.000 0.987 461 G CA 0.051 45.117 45.100 -0.056 0.000 0.635 461 G HN 0.516 nan 8.290 nan 0.000 0.520 462 L N 2.650 123.843 121.223 -0.050 0.000 2.367 462 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 462 L C 1.464 178.311 176.870 -0.038 0.000 1.129 462 L CA 0.012 54.830 54.840 -0.036 0.000 0.839 462 L CB 1.213 43.252 42.059 -0.034 0.000 1.133 462 L HN 0.446 nan 8.230 nan 0.000 0.453 463 S N 1.976 117.659 115.700 -0.028 0.000 2.624 463 S HA 0.179 4.649 4.470 -0.000 0.000 0.263 463 S C 1.273 175.853 174.600 -0.033 0.000 1.287 463 S CA -0.963 57.218 58.200 -0.031 0.000 0.990 463 S CB 1.436 64.621 63.200 -0.026 0.000 0.950 463 S HN 0.330 nan 8.310 nan 0.000 0.561 464 V N 1.540 121.428 119.914 -0.043 0.000 2.252 464 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 464 V C 3.061 179.129 176.094 -0.043 0.000 1.056 464 V CA 2.623 64.889 62.300 -0.057 0.000 1.022 464 V CB -1.454 30.324 31.823 -0.075 0.000 0.641 464 V HN 1.107 nan 8.190 nan 0.000 0.445 465 S N -0.815 114.865 115.700 -0.034 0.000 2.399 465 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 465 S C 1.860 176.472 174.600 0.019 0.000 1.022 465 S CA 1.925 60.116 58.200 -0.015 0.000 0.983 465 S CB -0.337 62.850 63.200 -0.022 0.000 0.803 465 S HN 0.714 nan 8.310 nan 0.000 0.480 466 E N 0.432 120.639 120.200 0.012 0.000 2.158 466 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 466 E C 2.010 178.639 176.600 0.047 0.000 0.982 466 E CA 0.987 57.404 56.400 0.029 0.000 0.823 466 E CB -0.163 29.544 29.700 0.010 0.000 0.766 466 E HN 0.527 nan 8.360 nan 0.000 0.468 467 L N -0.011 121.231 121.223 0.031 0.000 2.027 467 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 467 L C 2.318 179.260 176.870 0.120 0.000 1.074 467 L CA 0.740 55.608 54.840 0.047 0.000 0.745 467 L CB -0.265 41.797 42.059 0.007 0.000 0.898 467 L HN 0.057 nan 8.230 nan 0.000 0.433 468 V N -1.275 118.708 119.914 0.115 0.000 2.453 468 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 468 V C 2.532 178.844 176.094 0.365 0.000 1.048 468 V CA 1.695 64.130 62.300 0.225 0.000 1.049 468 V CB -0.034 31.818 31.823 0.049 0.000 0.672 468 V HN 0.349 nan 8.190 nan 0.000 0.457 469 S N -0.286 115.556 115.700 0.237 0.000 2.370 469 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 469 S C 1.973 176.733 174.600 0.266 0.000 1.033 469 S CA 1.639 59.996 58.200 0.262 0.000 1.011 469 S CB -0.251 63.051 63.200 0.169 0.000 0.852 469 S HN 0.394 nan 8.310 nan 0.000 0.457 470 V N 1.283 121.311 119.914 0.191 0.000 2.548 470 V HA -0.009 4.111 4.120 -0.000 0.000 0.249 470 V C 2.216 178.394 176.094 0.140 0.000 1.055 470 V CA 1.512 63.894 62.300 0.136 0.000 1.065 470 V CB -0.637 31.233 31.823 0.080 0.000 0.681 470 V HN 0.470 nan 8.190 nan 0.000 0.462 471 A N -0.235 122.711 122.820 0.209 0.000 1.854 471 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 471 A C 2.207 179.862 177.584 0.117 0.000 1.192 471 A CA 1.506 53.648 52.037 0.175 0.000 0.611 471 A CB -1.068 18.125 19.000 0.321 0.000 0.832 471 A HN 0.795 nan 8.150 nan 0.000 0.442 472 W N 1.038 122.407 121.300 0.115 0.000 2.342 472 W HA -0.214 4.446 4.660 -0.000 0.000 0.297 472 W C 2.064 178.590 176.519 0.012 0.000 1.213 472 W CA 2.126 59.479 57.345 0.013 0.000 1.251 472 W CB -0.188 29.378 29.460 0.176 0.000 1.136 472 W HN 0.410 nan 8.180 nan 0.000 0.526 473 A N -0.230 122.669 122.820 0.132 0.000 2.014 473 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 473 A C 2.075 179.618 177.584 -0.067 0.000 1.163 473 A CA 1.769 53.837 52.037 0.051 0.000 0.652 473 A CB -1.039 18.052 19.000 0.151 0.000 0.808 473 A HN 0.284 nan 8.150 nan 0.000 0.449 474 S N -0.567 115.082 115.700 -0.085 0.000 2.368 474 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 474 S C 2.033 176.525 174.600 -0.179 0.000 1.029 474 S CA 1.487 59.621 58.200 -0.110 0.000 0.988 474 S CB -0.261 62.890 63.200 -0.082 0.000 0.838 474 S HN 0.756 nan 8.310 nan 0.000 0.462 475 A N 0.437 123.065 122.820 -0.321 0.000 2.095 475 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 475 A C 2.020 179.317 177.584 -0.477 0.000 1.162 475 A CA 1.082 52.879 52.037 -0.401 0.000 0.753 475 A CB -0.419 18.260 19.000 -0.535 0.000 0.840 475 A HN 0.634 nan 8.150 nan 0.000 0.468 476 S N -0.131 115.168 115.700 -0.668 0.000 2.593 476 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 476 S C 1.364 175.820 174.600 -0.241 0.000 0.966 476 S CA 1.007 58.756 58.200 -0.751 0.000 0.914 476 S CB -0.964 61.455 63.200 -1.302 0.000 0.776 476 S HN 0.598 nan 8.310 nan 0.000 0.523 477 T N -1.344 113.157 114.554 -0.088 0.000 3.148 477 T HA 0.229 4.579 4.350 -0.000 0.000 0.253 477 T C 0.204 174.952 174.700 0.079 0.000 1.134 477 T CA -0.507 61.637 62.100 0.074 0.000 1.051 477 T CB -0.802 68.169 68.868 0.171 0.000 0.959 477 T HN 0.359 nan 8.240 nan 0.000 0.525 478 F N 3.087 122.977 119.950 -0.101 0.000 2.563 478 F HA 0.442 4.969 4.527 -0.000 0.000 0.363 478 F C 0.394 176.175 175.800 -0.031 0.000 1.123 478 F CA -0.630 57.330 58.000 -0.067 0.000 1.307 478 F CB 0.497 39.421 39.000 -0.128 0.000 1.115 478 F HN -0.141 nan 8.300 nan 0.000 0.592 479 R N 4.309 124.317 120.500 -0.819 0.000 2.468 479 R HA 0.292 4.632 4.340 -0.000 0.000 0.302 479 R C -0.117 175.710 176.300 -0.788 0.000 1.041 479 R CA -0.724 55.069 56.100 -0.512 0.000 0.899 479 R CB 1.009 31.120 30.300 -0.314 0.000 1.167 479 R HN 0.876 nan 8.270 nan 0.000 0.483 480 G N 0.272 108.873 108.800 -0.331 0.000 2.484 480 G HA2 0.313 4.273 3.960 -0.000 0.000 0.235 480 G HA3 0.313 4.273 3.960 -0.000 0.000 0.235 480 G C 1.002 175.849 174.900 -0.089 0.000 1.282 480 G CA 0.812 45.880 45.100 -0.054 0.000 0.857 480 G HN 0.696 nan 8.290 nan 0.000 0.571 481 G N 1.883 110.672 108.800 -0.019 0.000 4.526 481 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 481 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 481 G C 1.113 175.979 174.900 -0.057 0.000 1.428 481 G CA 0.842 45.929 45.100 -0.022 0.000 0.928 481 G HN 0.670 nan 8.290 nan 0.000 0.639 482 D N 1.969 122.314 120.400 -0.092 0.000 2.265 482 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 482 D C 1.217 177.449 176.300 -0.114 0.000 0.977 482 D CA 1.298 55.240 54.000 -0.096 0.000 0.871 482 D CB -0.327 40.407 40.800 -0.109 0.000 0.925 482 D HN 0.715 nan 8.370 nan 0.000 0.485 483 K N 0.553 120.851 120.400 -0.170 0.000 3.356 483 K HA -0.242 4.078 4.320 -0.000 0.000 0.270 483 K C -0.146 176.413 176.600 -0.068 0.000 0.901 483 K CA 0.570 56.779 56.287 -0.130 0.000 0.688 483 K CB -1.271 31.274 32.500 0.075 0.000 1.460 483 K HN 0.327 nan 8.250 nan 0.000 0.458 484 R N -0.021 120.361 120.500 -0.197 0.000 2.758 484 R HA 0.711 5.051 4.340 -0.000 0.000 0.265 484 R C 0.848 177.116 176.300 -0.052 0.000 1.016 484 R CA -0.487 55.576 56.100 -0.061 0.000 1.040 484 R CB 1.638 31.876 30.300 -0.104 0.000 1.152 484 R HN 0.378 nan 8.270 nan 0.000 0.503 485 G N -0.197 108.692 108.800 0.149 0.000 2.741 485 G HA2 0.190 4.150 3.960 -0.000 0.000 0.222 485 G HA3 0.190 4.150 3.960 -0.000 0.000 0.222 485 G C 0.049 175.106 174.900 0.262 0.000 1.364 485 G CA -0.370 44.867 45.100 0.228 0.000 0.866 485 G HN 1.205 nan 8.290 nan 0.000 0.555 486 G N -2.927 105.992 108.800 0.197 0.000 2.525 486 G HA2 0.481 4.441 3.960 -0.000 0.000 0.685 486 G HA3 0.481 4.441 3.960 -0.000 0.000 0.685 486 G C 0.893 175.788 174.900 -0.008 0.000 1.290 486 G CA 1.038 46.197 45.100 0.099 0.000 0.915 486 G HN 2.441 nan 8.290 nan 0.000 0.548 487 A N -0.369 122.393 122.820 -0.096 0.000 2.123 487 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 487 A C 1.238 178.783 177.584 -0.065 0.000 1.152 487 A CA 1.442 53.418 52.037 -0.101 0.000 0.728 487 A CB -0.258 18.655 19.000 -0.144 0.000 0.814 487 A HN 0.975 nan 8.150 nan 0.000 0.464 488 N N 0.141 118.808 118.700 -0.055 0.000 2.483 488 N HA 0.333 5.073 4.740 -0.000 0.000 0.264 488 N C 1.044 176.551 175.510 -0.005 0.000 1.197 488 N CA 1.486 54.517 53.050 -0.031 0.000 0.927 488 N CB 0.669 39.139 38.487 -0.029 0.000 1.065 488 N HN 0.555 nan 8.380 nan 0.000 0.461 489 G N 2.285 111.079 108.800 -0.010 0.000 2.218 489 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 489 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 489 G C 0.380 175.251 174.900 -0.048 0.000 0.994 489 G CA 0.223 45.313 45.100 -0.017 0.000 0.637 489 G HN 1.512 nan 8.290 nan 0.000 0.505 490 A N -0.484 122.305 122.820 -0.051 0.000 2.596 490 A HA -0.251 4.069 4.320 -0.000 0.000 0.300 490 A C 1.528 179.043 177.584 -0.115 0.000 1.495 490 A CA 2.224 54.220 52.037 -0.069 0.000 0.769 490 A CB -1.559 17.411 19.000 -0.049 0.000 1.047 490 A HN 1.083 nan 8.150 nan 0.000 0.436 491 R N -0.889 119.516 120.500 -0.158 0.000 2.307 491 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 491 R C 1.956 178.088 176.300 -0.279 0.000 1.000 491 R CA 0.820 56.761 56.100 -0.265 0.000 1.023 491 R CB -0.230 29.808 30.300 -0.435 0.000 0.908 491 R HN 0.678 nan 8.270 nan 0.000 0.473 492 L N 1.148 122.250 121.223 -0.203 0.000 2.081 492 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 492 L C 2.020 178.783 176.870 -0.179 0.000 1.080 492 L CA 1.972 56.697 54.840 -0.191 0.000 0.754 492 L CB -0.483 41.510 42.059 -0.110 0.000 0.893 492 L HN 0.125 nan 8.230 nan 0.000 0.433 493 A N -1.389 121.345 122.820 -0.144 0.000 2.206 493 A HA 0.218 4.538 4.320 -0.000 0.000 0.211 493 A C 1.089 178.590 177.584 -0.139 0.000 1.158 493 A CA 0.320 52.286 52.037 -0.117 0.000 0.761 493 A CB -0.461 18.489 19.000 -0.082 0.000 0.801 493 A HN 0.420 nan 8.150 nan 0.000 0.473 494 L N -1.599 119.506 121.223 -0.197 0.000 2.299 494 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 494 L C 0.219 176.944 176.870 -0.242 0.000 1.012 494 L CA -0.869 53.851 54.840 -0.200 0.000 0.816 494 L CB 1.123 43.047 42.059 -0.225 0.000 1.355 494 L HN 0.181 nan 8.230 nan 0.000 0.457 495 M N 1.844 121.324 119.600 -0.200 0.000 2.277 495 M HA 0.225 4.705 4.480 -0.000 0.000 0.350 495 M C -1.720 174.442 176.300 -0.231 0.000 1.180 495 M CA -1.376 53.806 55.300 -0.196 0.000 1.103 495 M CB 1.838 34.375 32.600 -0.106 0.000 1.577 495 M HN 0.277 nan 8.290 nan 0.000 0.459 496 P HA 0.037 nan 4.420 nan 0.000 0.245 496 P C 0.481 177.347 177.300 -0.722 0.000 1.199 496 P CA 0.740 63.672 63.100 -0.280 0.000 0.807 496 P CB 0.225 31.906 31.700 -0.032 0.000 1.002 497 Q N 0.372 119.537 119.800 -1.058 0.000 2.173 497 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 497 Q C 2.385 177.915 176.000 -0.783 0.000 0.989 497 Q CA 1.507 56.352 55.803 -1.596 0.000 0.872 497 Q CB -0.545 27.515 28.738 -1.129 0.000 0.909 497 Q HN 0.201 nan 8.270 nan 0.000 0.420 498 R N 0.505 120.736 120.500 -0.449 0.000 2.193 498 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 498 R C 0.653 176.878 176.300 -0.125 0.000 1.110 498 R CA 1.247 57.213 56.100 -0.222 0.000 0.988 498 R CB 0.243 30.446 30.300 -0.162 0.000 0.871 498 R HN 0.259 nan 8.270 nan 0.000 0.458 499 D N -1.186 119.133 120.400 -0.135 0.000 2.379 499 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 499 D C -0.297 176.097 176.300 0.156 0.000 1.065 499 D CA 0.058 54.065 54.000 0.012 0.000 0.848 499 D CB 0.051 40.868 40.800 0.027 0.000 0.949 499 D HN 0.087 nan 8.370 nan 0.000 0.509 500 W N 2.780 124.077 121.300 -0.005 0.000 2.257 500 W HA -0.008 4.652 4.660 -0.000 0.000 0.337 500 W C 1.382 177.885 176.519 -0.027 0.000 1.321 500 W CA -0.762 56.568 57.345 -0.024 0.000 1.267 500 W CB 0.235 29.661 29.460 -0.057 0.000 1.187 500 W HN -0.054 nan 8.180 nan 0.000 0.565 501 D N 1.735 122.251 120.400 0.194 0.000 2.116 501 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 501 D C 2.067 178.387 176.300 0.033 0.000 0.998 501 D CA 2.006 56.087 54.000 0.135 0.000 0.836 501 D CB -0.591 40.313 40.800 0.173 0.000 0.951 501 D HN 0.212 nan 8.370 nan 0.000 0.449 502 V N 0.742 120.438 119.914 -0.364 0.000 2.453 502 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 502 V C 1.556 177.672 176.094 0.036 0.000 1.068 502 V CA 1.691 63.639 62.300 -0.587 0.000 1.070 502 V CB -0.574 30.841 31.823 -0.679 0.000 0.664 502 V HN 0.114 nan 8.190 nan 0.000 0.461 503 N N 0.038 118.813 118.700 0.125 0.000 2.280 503 N HA 0.296 5.036 4.740 -0.000 0.000 0.192 503 N C 1.724 177.318 175.510 0.141 0.000 1.109 503 N CA 0.869 54.012 53.050 0.156 0.000 0.855 503 N CB 0.530 39.096 38.487 0.132 0.000 0.974 503 N HN 0.530 nan 8.380 nan 0.000 0.482 504 A N 0.918 123.836 122.820 0.163 0.000 1.940 504 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 504 A C 2.275 179.919 177.584 0.100 0.000 1.176 504 A CA 1.896 54.008 52.037 0.126 0.000 0.631 504 A CB -0.423 18.664 19.000 0.144 0.000 0.814 504 A HN 0.285 nan 8.150 nan 0.000 0.446 505 A N -0.432 122.457 122.820 0.114 0.000 1.898 505 A HA 0.328 4.648 4.320 -0.000 0.000 0.214 505 A C 2.480 180.110 177.584 0.076 0.000 1.183 505 A CA 1.569 53.651 52.037 0.075 0.000 0.622 505 A CB -0.977 18.052 19.000 0.048 0.000 0.824 505 A HN 1.036 nan 8.150 nan 0.000 0.444 506 A N -0.620 122.264 122.820 0.106 0.000 1.940 506 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 506 A C 2.094 179.717 177.584 0.064 0.000 1.176 506 A CA 1.845 53.942 52.037 0.101 0.000 0.631 506 A CB -0.810 18.271 19.000 0.135 0.000 0.814 506 A HN 0.439 nan 8.150 nan 0.000 0.446 507 V N -0.342 119.603 119.914 0.053 0.000 3.217 507 V HA -0.101 4.019 4.120 -0.000 0.000 0.264 507 V C 2.340 178.445 176.094 0.017 0.000 1.135 507 V CA 1.257 63.572 62.300 0.024 0.000 1.142 507 V CB -0.779 31.053 31.823 0.016 0.000 0.754 507 V HN 0.527 nan 8.190 nan 0.000 0.484 508 R N 0.074 120.590 120.500 0.026 0.000 2.189 508 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 508 R C 2.193 178.498 176.300 0.010 0.000 1.074 508 R CA 1.093 57.203 56.100 0.016 0.000 0.991 508 R CB -0.265 30.047 30.300 0.019 0.000 0.883 508 R HN 0.499 nan 8.270 nan 0.000 0.457 509 A N 0.797 123.625 122.820 0.014 0.000 2.168 509 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 509 A C 1.964 179.546 177.584 -0.003 0.000 1.152 509 A CA 0.647 52.688 52.037 0.007 0.000 0.716 509 A CB -0.219 18.791 19.000 0.017 0.000 0.794 509 A HN 0.166 nan 8.150 nan 0.000 0.465 510 L N -0.619 120.602 121.223 -0.005 0.000 2.109 510 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 510 L C -0.534 176.326 176.870 -0.017 0.000 1.086 510 L CA 0.963 55.795 54.840 -0.014 0.000 0.760 510 L CB -1.387 40.661 42.059 -0.020 0.000 0.910 510 L HN 0.198 nan 8.230 nan 0.000 0.437 511 P HA -0.175 nan 4.420 nan 0.000 0.215 511 P C 1.986 179.276 177.300 -0.017 0.000 1.157 511 P CA 1.322 64.414 63.100 -0.014 0.000 0.874 511 P CB 0.067 31.761 31.700 -0.011 0.000 0.790 512 V N -0.922 118.980 119.914 -0.019 0.000 2.358 512 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 512 V C 2.422 178.498 176.094 -0.031 0.000 1.047 512 V CA 1.620 63.905 62.300 -0.025 0.000 1.035 512 V CB -1.079 30.727 31.823 -0.028 0.000 0.658 512 V HN 0.072 nan 8.190 nan 0.000 0.452 513 L N -0.701 120.504 121.223 -0.030 0.000 2.109 513 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 513 L C 2.503 179.350 176.870 -0.038 0.000 1.086 513 L CA 1.381 56.199 54.840 -0.036 0.000 0.760 513 L CB -0.443 41.598 42.059 -0.031 0.000 0.910 513 L HN 0.348 nan 8.230 nan 0.000 0.437 514 E N 0.438 120.620 120.200 -0.031 0.000 2.038 514 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 514 E C 2.216 178.800 176.600 -0.026 0.000 1.000 514 E CA 1.485 57.868 56.400 -0.028 0.000 0.803 514 E CB 0.017 29.704 29.700 -0.022 0.000 0.750 514 E HN 0.191 nan 8.360 nan 0.000 0.448 515 K N 0.450 120.837 120.400 -0.023 0.000 2.113 515 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 515 K C 2.000 178.586 176.600 -0.023 0.000 1.047 515 K CA 1.444 57.720 56.287 -0.019 0.000 0.928 515 K CB -0.150 32.339 32.500 -0.017 0.000 0.716 515 K HN 0.197 nan 8.250 nan 0.000 0.446 516 I N 1.122 121.672 120.570 -0.033 0.000 2.353 516 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 516 I C 2.588 178.675 176.117 -0.050 0.000 1.119 516 I CA 1.009 62.286 61.300 -0.039 0.000 1.417 516 I CB -0.196 37.774 38.000 -0.050 0.000 1.078 516 I HN 0.298 nan 8.210 nan 0.000 0.421 517 Q N 1.581 121.344 119.800 -0.063 0.000 2.119 517 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 517 Q C 1.882 177.830 176.000 -0.086 0.000 0.972 517 Q CA 1.651 57.393 55.803 -0.102 0.000 0.847 517 Q CB -0.330 28.338 28.738 -0.116 0.000 0.903 517 Q HN 0.287 nan 8.270 nan 0.000 0.433 518 K N 0.170 120.546 120.400 -0.039 0.000 2.155 518 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 518 K C 1.897 178.500 176.600 0.005 0.000 1.052 518 K CA 1.433 57.718 56.287 -0.004 0.000 0.948 518 K CB 0.103 32.606 32.500 0.005 0.000 0.728 518 K HN 0.459 nan 8.250 nan 0.000 0.448 519 E N 0.028 120.225 120.200 -0.005 0.000 2.299 519 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 519 E C 1.930 178.534 176.600 0.007 0.000 0.998 519 E CA 0.578 56.981 56.400 0.006 0.000 0.851 519 E CB 0.268 29.971 29.700 0.005 0.000 0.795 519 E HN 0.122 nan 8.360 nan 0.000 0.492 520 S N -0.139 115.555 115.700 -0.011 0.000 2.356 520 S HA 0.018 4.488 4.470 -0.000 0.000 0.219 520 S C 1.798 176.397 174.600 -0.002 0.000 1.036 520 S CA 1.317 59.511 58.200 -0.011 0.000 0.965 520 S CB -0.217 62.959 63.200 -0.040 0.000 0.864 520 S HN 0.357 nan 8.310 nan 0.000 0.471 521 G N 0.784 109.566 108.800 -0.030 0.000 2.166 521 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 521 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 521 G C 0.694 175.652 174.900 0.096 0.000 0.986 521 G CA 0.980 46.118 45.100 0.063 0.000 0.683 521 G HN 0.564 nan 8.290 nan 0.000 0.527 522 K N -0.276 120.094 120.400 -0.049 0.000 2.354 522 K HA 0.680 5.000 4.320 -0.000 0.000 0.194 522 K C 0.990 177.522 176.600 -0.113 0.000 1.038 522 K CA 1.180 57.476 56.287 0.016 0.000 1.052 522 K CB 0.728 33.240 32.500 0.019 0.000 0.861 522 K HN 1.065 nan 8.250 nan 0.000 0.535 523 A N -0.395 122.131 122.820 -0.490 0.000 2.610 523 A HA 0.549 4.869 4.320 -0.000 0.000 0.291 523 A C -0.962 176.179 177.584 -0.738 0.000 1.086 523 A CA -0.813 50.926 52.037 -0.498 0.000 0.677 523 A CB 0.826 19.748 19.000 -0.130 0.000 1.278 523 A HN 0.070 nan 8.150 nan 0.000 0.414 524 S N 0.177 115.664 115.700 -0.356 0.000 2.592 524 S HA 0.358 4.828 4.470 -0.000 0.000 0.271 524 S C 1.103 175.634 174.600 -0.116 0.000 1.326 524 S CA -0.113 57.982 58.200 -0.175 0.000 1.024 524 S CB 0.746 63.976 63.200 0.049 0.000 0.921 524 S HN 1.462 nan 8.310 nan 0.000 0.527 525 L N 2.258 123.437 121.223 -0.074 0.000 2.064 525 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 525 L C 2.607 179.463 176.870 -0.024 0.000 1.077 525 L CA 2.556 57.368 54.840 -0.047 0.000 0.766 525 L CB -1.491 40.549 42.059 -0.032 0.000 0.890 525 L HN 0.977 nan 8.230 nan 0.000 0.435 526 A N -1.224 121.591 122.820 -0.008 0.000 1.865 526 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 526 A C 2.103 179.708 177.584 0.035 0.000 1.191 526 A CA 1.982 54.020 52.037 0.002 0.000 0.623 526 A CB -0.933 18.068 19.000 0.001 0.000 0.826 526 A HN 0.507 nan 8.150 nan 0.000 0.444 527 D N -0.608 119.827 120.400 0.059 0.000 2.218 527 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 527 D C 1.662 178.053 176.300 0.152 0.000 0.976 527 D CA 0.829 54.931 54.000 0.171 0.000 0.853 527 D CB -0.114 40.802 40.800 0.194 0.000 0.939 527 D HN 0.524 nan 8.370 nan 0.000 0.481 528 I N -0.299 120.288 120.570 0.028 0.000 3.035 528 I HA -0.034 4.136 4.170 -0.000 0.000 0.271 528 I C 2.042 178.145 176.117 -0.023 0.000 1.190 528 I CA 0.083 61.362 61.300 -0.035 0.000 1.472 528 I CB 0.389 38.351 38.000 -0.063 0.000 1.116 528 I HN -0.088 nan 8.210 nan 0.000 0.443 529 I N 0.120 120.691 120.570 0.001 0.000 2.264 529 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 529 I C 2.328 178.474 176.117 0.049 0.000 1.111 529 I CA 1.255 62.564 61.300 0.015 0.000 1.382 529 I CB -0.127 37.875 38.000 0.003 0.000 1.060 529 I HN 0.023 nan 8.210 nan 0.000 0.418 530 V N -0.005 119.954 119.914 0.075 0.000 2.302 530 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 530 V C 2.281 178.450 176.094 0.123 0.000 1.036 530 V CA 1.101 63.483 62.300 0.137 0.000 1.020 530 V CB -0.520 31.425 31.823 0.204 0.000 0.657 530 V HN 0.284 nan 8.190 nan 0.000 0.453 531 L N 1.080 122.277 121.223 -0.043 0.000 2.103 531 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 531 L C 2.449 179.232 176.870 -0.145 0.000 1.080 531 L CA 2.421 57.032 54.840 -0.382 0.000 0.764 531 L CB -0.935 40.738 42.059 -0.643 0.000 0.890 531 L HN 0.288 nan 8.230 nan 0.000 0.435 532 A N -0.892 121.897 122.820 -0.053 0.000 1.883 532 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 532 A C 2.391 180.008 177.584 0.056 0.000 1.186 532 A CA 1.657 53.687 52.037 -0.012 0.000 0.624 532 A CB -1.545 17.459 19.000 0.006 0.000 0.822 532 A HN 0.515 nan 8.150 nan 0.000 0.444 533 G N -0.766 108.137 108.800 0.173 0.000 2.442 533 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 533 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 533 G C 1.491 176.523 174.900 0.220 0.000 1.141 533 G CA 1.248 46.557 45.100 0.348 0.000 0.763 533 G HN 0.335 nan 8.290 nan 0.000 0.554 534 V N 0.228 120.247 119.914 0.176 0.000 2.453 534 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 534 V C 2.971 179.039 176.094 -0.044 0.000 1.048 534 V CA 1.259 63.607 62.300 0.080 0.000 1.049 534 V CB 0.036 31.868 31.823 0.016 0.000 0.672 534 V HN 0.251 nan 8.190 nan 0.000 0.457 535 V N 0.682 120.561 119.914 -0.059 0.000 2.626 535 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 535 V C 2.452 178.499 176.094 -0.079 0.000 1.067 535 V CA 1.910 64.166 62.300 -0.074 0.000 1.081 535 V CB -0.919 30.858 31.823 -0.077 0.000 0.686 535 V HN 0.609 nan 8.190 nan 0.000 0.468 536 G N -0.445 108.309 108.800 -0.078 0.000 2.396 536 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 536 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 536 G C 1.624 176.422 174.900 -0.170 0.000 1.166 536 G CA 0.989 46.029 45.100 -0.100 0.000 0.793 536 G HN 0.356 nan 8.290 nan 0.000 0.533 537 V N 1.014 120.779 119.914 -0.249 0.000 2.343 537 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 537 V C 2.654 178.622 176.094 -0.210 0.000 1.051 537 V CA 2.134 64.240 62.300 -0.324 0.000 1.036 537 V CB -0.467 31.068 31.823 -0.480 0.000 0.654 537 V HN 0.462 nan 8.190 nan 0.000 0.451 538 E N -0.047 120.063 120.200 -0.149 0.000 2.152 538 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 538 E C 2.246 178.796 176.600 -0.083 0.000 0.983 538 E CA 0.999 57.339 56.400 -0.101 0.000 0.818 538 E CB -0.110 29.548 29.700 -0.070 0.000 0.758 538 E HN 0.520 nan 8.360 nan 0.000 0.467 539 K N 1.033 121.381 120.400 -0.087 0.000 2.103 539 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 539 K C 2.191 178.746 176.600 -0.075 0.000 1.052 539 K CA 0.924 57.170 56.287 -0.068 0.000 0.945 539 K CB -0.051 32.409 32.500 -0.067 0.000 0.722 539 K HN 0.054 nan 8.250 nan 0.000 0.443 540 A N 1.352 124.107 122.820 -0.109 0.000 1.865 540 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 540 A C 2.328 179.856 177.584 -0.093 0.000 1.191 540 A CA 2.137 54.102 52.037 -0.119 0.000 0.623 540 A CB -0.914 17.970 19.000 -0.193 0.000 0.826 540 A HN 0.478 nan 8.150 nan 0.000 0.444 541 A N -1.266 121.489 122.820 -0.109 0.000 2.067 541 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 541 A C 2.158 179.722 177.584 -0.034 0.000 1.158 541 A CA 1.690 53.678 52.037 -0.083 0.000 0.661 541 A CB -0.425 18.504 19.000 -0.118 0.000 0.801 541 A HN 0.417 nan 8.150 nan 0.000 0.452 542 S N -1.024 114.657 115.700 -0.031 0.000 2.575 542 S HA 0.347 4.817 4.470 -0.000 0.000 0.215 542 S C 1.787 176.387 174.600 -0.000 0.000 0.966 542 S CA 0.470 58.664 58.200 -0.010 0.000 0.911 542 S CB 0.235 63.428 63.200 -0.012 0.000 0.780 542 S HN 0.718 nan 8.310 nan 0.000 0.514 543 A N 1.205 124.022 122.820 -0.005 0.000 1.997 543 A HA 0.528 4.848 4.320 -0.000 0.000 0.212 543 A C 1.852 179.451 177.584 0.024 0.000 1.178 543 A CA 0.694 52.733 52.037 0.002 0.000 0.698 543 A CB -0.480 18.512 19.000 -0.013 0.000 0.842 543 A HN 0.418 nan 8.150 nan 0.000 0.458 544 A N -0.210 122.639 122.820 0.048 0.000 2.236 544 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 544 A C 1.615 179.282 177.584 0.137 0.000 1.287 544 A CA 0.826 52.940 52.037 0.127 0.000 0.909 544 A CB -1.718 17.443 19.000 0.267 0.000 0.839 544 A HN 1.692 nan 8.150 nan 0.000 0.486 545 G N -1.109 107.733 108.800 0.069 0.000 2.402 545 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.300 545 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.300 545 G C 0.127 175.060 174.900 0.056 0.000 0.987 545 G CA 1.008 46.142 45.100 0.056 0.000 0.881 545 G HN 0.553 nan 8.290 nan 0.000 0.512 546 L N -0.637 120.610 121.223 0.040 0.000 2.358 546 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 546 L C 0.562 177.425 176.870 -0.012 0.000 1.032 546 L CA -0.528 54.307 54.840 -0.007 0.000 0.805 546 L CB 2.195 44.208 42.059 -0.077 0.000 1.253 546 L HN 0.011 nan 8.230 nan 0.000 0.452 547 S N 1.633 117.323 115.700 -0.016 0.000 2.383 547 S HA 0.524 4.994 4.470 -0.000 0.000 0.196 547 S C -0.815 173.787 174.600 0.004 0.000 1.364 547 S CA -0.377 57.822 58.200 -0.003 0.000 1.212 547 S CB 0.121 63.327 63.200 0.009 0.000 1.171 547 S HN 0.281 nan 8.310 nan 0.000 0.456 548 I N 2.533 123.101 120.570 -0.004 0.000 2.707 548 I HA 0.469 4.639 4.170 -0.000 0.000 0.309 548 I C 0.185 176.344 176.117 0.070 0.000 1.001 548 I CA -0.718 60.595 61.300 0.022 0.000 1.129 548 I CB 1.455 39.444 38.000 -0.019 0.000 1.308 548 I HN 0.643 nan 8.210 nan 0.000 0.466 549 H N 3.712 122.782 119.070 0.000 0.000 2.459 549 H HA 0.636 5.192 4.556 -0.000 0.000 0.332 549 H C -1.468 173.881 175.328 0.035 0.000 1.094 549 H CA -0.761 55.297 56.048 0.017 0.000 1.224 549 H CB 1.254 31.030 29.762 0.023 0.000 1.449 549 H HN 0.273 nan 8.280 nan 0.000 0.484 550 V N 8.310 127.945 119.914 -0.466 0.000 2.353 550 V HA 0.213 4.332 4.120 -0.000 0.000 0.264 550 V C -1.936 173.856 176.094 -0.504 0.000 1.049 550 V CA -1.693 60.417 62.300 -0.318 0.000 0.896 550 V CB 0.458 32.225 31.823 -0.093 0.000 1.025 550 V HN 0.862 nan 8.190 nan 0.000 0.475 551 P HA 0.021 nan 4.420 nan 0.000 0.261 551 P C -0.848 176.512 177.300 0.100 0.000 1.183 551 P CA 0.348 63.441 63.100 -0.011 0.000 0.761 551 P CB 0.275 32.035 31.700 0.101 0.000 0.785 552 F N 3.048 122.988 119.950 -0.017 0.000 2.546 552 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 552 F C -1.212 174.592 175.800 0.006 0.000 1.076 552 F CA -1.156 56.840 58.000 -0.007 0.000 0.928 552 F CB 1.931 40.930 39.000 -0.002 0.000 1.189 552 F HN 0.381 nan 8.300 nan 0.000 0.465 553 A N 6.614 128.888 122.820 -0.910 0.000 2.323 553 A HA 0.700 5.020 4.320 -0.000 0.000 0.305 553 A C -2.900 174.079 177.584 -1.010 0.000 1.275 553 A CA -1.696 49.913 52.037 -0.714 0.000 0.804 553 A CB 0.120 18.886 19.000 -0.389 0.000 1.152 553 A HN 0.499 nan 8.150 nan 0.000 0.487 554 P HA 0.487 nan 4.420 nan 0.000 0.272 554 P C 1.027 178.204 177.300 -0.206 0.000 1.230 554 P CA 1.041 63.916 63.100 -0.374 0.000 0.788 554 P CB 1.008 32.675 31.700 -0.056 0.000 0.949 555 G N -0.126 108.622 108.800 -0.087 0.000 2.672 555 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.197 555 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.197 555 G C 0.080 174.971 174.900 -0.016 0.000 0.995 555 G CA -0.579 44.497 45.100 -0.039 0.000 0.754 555 G HN 0.470 nan 8.290 nan 0.000 0.505 556 R N 0.643 121.127 120.500 -0.027 0.000 2.698 556 R HA 0.422 4.762 4.340 -0.000 0.000 0.266 556 R C 0.650 176.970 176.300 0.032 0.000 1.026 556 R CA 0.778 56.873 56.100 -0.009 0.000 1.102 556 R CB 0.930 31.220 30.300 -0.015 0.000 0.978 556 R HN 0.573 nan 8.270 nan 0.000 0.436 557 V N -1.841 118.092 119.914 0.031 0.000 3.103 557 V HA 0.398 4.518 4.120 -0.000 0.000 0.318 557 V C -0.481 175.636 176.094 0.039 0.000 1.114 557 V CA -1.225 61.109 62.300 0.055 0.000 1.020 557 V CB 2.194 34.044 31.823 0.046 0.000 1.085 557 V HN 0.525 nan 8.190 nan 0.000 0.446 558 D N 2.004 122.435 120.400 0.051 0.000 2.280 558 D HA 0.620 5.260 4.640 -0.000 0.000 0.243 558 D C 0.309 176.614 176.300 0.008 0.000 1.129 558 D CA 0.259 54.273 54.000 0.023 0.000 0.848 558 D CB 1.714 42.538 40.800 0.039 0.000 1.107 558 D HN 1.043 nan 8.370 nan 0.000 0.471 559 A N 3.480 126.290 122.820 -0.016 0.000 2.332 559 A HA 0.432 4.752 4.320 -0.000 0.000 0.258 559 A C 0.588 178.151 177.584 -0.034 0.000 1.087 559 A CA -0.343 51.680 52.037 -0.024 0.000 0.802 559 A CB 0.636 19.610 19.000 -0.044 0.000 1.042 559 A HN 0.500 nan 8.150 nan 0.000 0.489 560 R N -0.509 119.975 120.500 -0.027 0.000 2.596 560 R HA 0.285 4.625 4.340 -0.000 0.000 0.267 560 R C 0.803 177.078 176.300 -0.042 0.000 1.026 560 R CA -0.644 55.439 56.100 -0.028 0.000 1.087 560 R CB 0.479 30.770 30.300 -0.014 0.000 1.132 560 R HN 0.833 nan 8.270 nan 0.000 0.531 561 Q N 1.363 121.137 119.800 -0.043 0.000 2.226 561 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 561 Q C 0.808 176.798 176.000 -0.016 0.000 0.975 561 Q CA 2.326 58.099 55.803 -0.050 0.000 0.866 561 Q CB -0.153 28.561 28.738 -0.042 0.000 0.915 561 Q HN 0.746 nan 8.270 nan 0.000 0.440 562 D N -1.495 118.904 120.400 -0.001 0.000 2.347 562 D HA -0.152 4.488 4.640 -0.000 0.000 0.215 562 D C 0.714 177.039 176.300 0.040 0.000 0.976 562 D CA 0.698 54.711 54.000 0.022 0.000 0.884 562 D CB 0.020 40.829 40.800 0.014 0.000 0.915 562 D HN 0.401 nan 8.370 nan 0.000 0.526 563 Q N -0.512 119.307 119.800 0.031 0.000 2.175 563 Q HA 0.242 4.582 4.340 -0.000 0.000 0.225 563 Q C -0.606 175.461 176.000 0.111 0.000 0.837 563 Q CA -0.053 55.784 55.803 0.056 0.000 1.032 563 Q CB 1.163 29.916 28.738 0.025 0.000 1.137 563 Q HN 0.025 nan 8.270 nan 0.000 0.483 564 T N 0.764 115.376 114.554 0.097 0.000 3.296 564 T HA 0.087 4.437 4.350 -0.000 0.000 0.333 564 T C -1.221 173.583 174.700 0.174 0.000 1.280 564 T CA -0.656 61.456 62.100 0.020 0.000 1.558 564 T CB 0.370 69.080 68.868 -0.263 0.000 0.929 564 T HN 0.169 nan 8.240 nan 0.000 0.596 565 D N 2.205 122.879 120.400 0.456 0.000 2.450 565 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 565 D C 1.299 177.785 176.300 0.309 0.000 1.162 565 D CA -0.403 53.818 54.000 0.368 0.000 0.879 565 D CB 0.529 41.624 40.800 0.492 0.000 1.163 565 D HN 0.076 nan 8.370 nan 0.000 0.472 566 I N 3.465 124.135 120.570 0.165 0.000 2.142 566 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 566 I C 2.018 178.211 176.117 0.127 0.000 1.078 566 I CA 1.343 62.720 61.300 0.129 0.000 1.343 566 I CB -1.074 36.969 38.000 0.071 0.000 1.046 566 I HN 0.639 nan 8.210 nan 0.000 0.405 567 E N -0.230 120.005 120.200 0.057 0.000 2.085 567 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 567 E C 2.149 178.709 176.600 -0.067 0.000 0.994 567 E CA 1.203 57.600 56.400 -0.004 0.000 0.801 567 E CB -0.146 29.527 29.700 -0.044 0.000 0.743 567 E HN 0.325 nan 8.360 nan 0.000 0.453 568 M N -0.627 118.875 119.600 -0.163 0.000 2.492 568 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 568 M C 1.259 177.397 176.300 -0.270 0.000 1.090 568 M CA 1.105 56.175 55.300 -0.383 0.000 1.110 568 M CB -0.216 31.830 32.600 -0.923 0.000 1.407 568 M HN 0.102 nan 8.290 nan 0.000 0.470 569 F N 0.377 120.323 119.950 -0.007 0.000 2.754 569 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 569 F C 2.206 178.154 175.800 0.245 0.000 1.122 569 F CA 0.303 58.370 58.000 0.111 0.000 1.400 569 F CB -0.062 38.986 39.000 0.081 0.000 1.117 569 F HN 0.200 nan 8.300 nan 0.000 0.587 570 E N 0.652 121.026 120.200 0.290 0.000 2.077 570 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 570 E C 2.113 178.784 176.600 0.119 0.000 0.989 570 E CA 1.175 57.727 56.400 0.254 0.000 0.800 570 E CB -0.251 29.532 29.700 0.138 0.000 0.746 570 E HN 0.412 nan 8.360 nan 0.000 0.452 571 L N 0.619 121.851 121.223 0.015 0.000 2.261 571 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 571 L C 2.121 178.955 176.870 -0.060 0.000 1.114 571 L CA 0.647 55.451 54.840 -0.059 0.000 0.777 571 L CB -0.321 41.662 42.059 -0.126 0.000 0.910 571 L HN 0.181 nan 8.230 nan 0.000 0.440 572 L N -0.520 120.715 121.223 0.019 0.000 2.529 572 L HA 0.069 4.409 4.340 -0.000 0.000 0.223 572 L C 1.195 177.921 176.870 -0.239 0.000 1.113 572 L CA -0.071 54.776 54.840 0.012 0.000 0.861 572 L CB -0.150 42.025 42.059 0.193 0.000 1.012 572 L HN 0.284 nan 8.230 nan 0.000 0.461 573 E N 3.483 123.395 120.200 -0.479 0.000 2.558 573 E HA 0.012 4.362 4.350 -0.000 0.000 0.255 573 E C -2.068 174.103 176.600 -0.716 0.000 0.968 573 E CA -1.395 54.149 56.400 -1.426 0.000 0.939 573 E CB 0.662 29.552 29.700 -1.350 0.000 0.921 573 E HN 0.009 nan 8.360 nan 0.000 0.477 574 P HA 0.073 nan 4.420 nan 0.000 0.278 574 P C 0.118 177.369 177.300 -0.082 0.000 1.238 574 P CA 0.086 63.048 63.100 -0.230 0.000 0.794 574 P CB 0.918 32.548 31.700 -0.116 0.000 0.955 575 I N 0.438 120.994 120.570 -0.022 0.000 3.228 575 I HA 0.167 4.337 4.170 -0.000 0.000 0.279 575 I C 1.016 177.131 176.117 -0.003 0.000 1.221 575 I CA 0.727 62.019 61.300 -0.014 0.000 1.458 575 I CB 0.110 38.081 38.000 -0.048 0.000 1.105 575 I HN 0.420 nan 8.210 nan 0.000 0.445 576 A N 0.101 122.972 122.820 0.085 0.000 2.605 576 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 576 A C -1.720 176.002 177.584 0.229 0.000 1.062 576 A CA -0.449 51.650 52.037 0.103 0.000 0.682 576 A CB 1.305 20.306 19.000 0.002 0.000 1.278 576 A HN -0.005 nan 8.150 nan 0.000 0.410 577 D N 1.169 121.751 120.400 0.303 0.000 2.472 577 D HA 0.370 5.010 4.640 -0.000 0.000 0.248 577 D C 1.060 177.545 176.300 0.308 0.000 1.271 577 D CA 0.440 54.662 54.000 0.370 0.000 0.888 577 D CB 0.612 41.659 40.800 0.411 0.000 1.337 577 D HN 0.740 nan 8.370 nan 0.000 0.526 578 G N 0.824 109.725 108.800 0.169 0.000 2.535 578 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 578 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 578 G C 1.018 175.854 174.900 -0.106 0.000 1.122 578 G CA 0.305 45.410 45.100 0.009 0.000 0.769 578 G HN 0.450 nan 8.290 nan 0.000 0.549 579 F N -0.453 119.543 119.950 0.077 0.000 2.604 579 F HA 0.261 4.788 4.527 -0.000 0.000 0.298 579 F C 2.539 178.208 175.800 -0.219 0.000 1.131 579 F CA 0.645 58.553 58.000 -0.155 0.000 1.457 579 F CB 0.339 39.147 39.000 -0.320 0.000 1.095 579 F HN 0.021 nan 8.300 nan 0.000 0.574 580 R N -0.728 119.864 120.500 0.154 0.000 2.541 580 R HA 0.095 4.435 4.340 -0.000 0.000 0.332 580 R C -0.030 176.464 176.300 0.324 0.000 0.951 580 R CA -0.055 56.170 56.100 0.209 0.000 1.136 580 R CB 0.242 30.757 30.300 0.358 0.000 1.449 580 R HN -0.080 nan 8.270 nan 0.000 0.531 581 N N 0.773 119.606 118.700 0.222 0.000 2.740 581 N HA -0.274 4.466 4.740 -0.000 0.000 0.248 581 N C -1.324 174.419 175.510 0.388 0.000 1.062 581 N CA 0.915 54.104 53.050 0.231 0.000 0.704 581 N CB -1.145 37.450 38.487 0.180 0.000 0.968 581 N HN 0.357 nan 8.380 nan 0.000 0.547 582 Y N 0.339 120.716 120.300 0.128 0.000 2.420 582 Y HA 0.691 5.241 4.550 -0.000 0.000 0.334 582 Y C -0.030 175.786 175.900 -0.140 0.000 1.094 582 Y CA -0.751 57.217 58.100 -0.220 0.000 1.126 582 Y CB 1.142 39.216 38.460 -0.643 0.000 1.217 582 Y HN 0.064 nan 8.280 nan 0.000 0.462 583 R N 4.131 124.027 120.500 -1.007 0.000 2.603 583 R HA 0.628 4.968 4.340 -0.000 0.000 0.280 583 R C -1.907 173.954 176.300 -0.731 0.000 1.185 583 R CA -0.255 55.455 56.100 -0.650 0.000 1.039 583 R CB 1.129 31.284 30.300 -0.242 0.000 1.247 583 R HN 0.927 nan 8.270 nan 0.000 0.413 584 A N 2.032 124.472 122.820 -0.633 0.000 2.344 584 A HA 0.778 5.098 4.320 -0.000 0.000 0.307 584 A C -0.559 176.913 177.584 -0.187 0.000 1.151 584 A CA -0.655 51.165 52.037 -0.362 0.000 0.842 584 A CB 0.754 19.590 19.000 -0.272 0.000 1.350 584 A HN 0.763 nan 8.150 nan 0.000 0.459 585 R N -0.711 119.719 120.500 -0.116 0.000 3.152 585 R HA -0.127 4.213 4.340 -0.000 0.000 0.252 585 R C -0.116 176.143 176.300 -0.068 0.000 0.930 585 R CA 0.454 56.510 56.100 -0.074 0.000 0.642 585 R CB -2.093 28.166 30.300 -0.067 0.000 1.205 585 R HN 0.603 nan 8.270 nan 0.000 0.452 586 L N 0.826 122.011 121.223 -0.062 0.000 2.633 586 L HA -0.133 4.207 4.340 -0.000 0.000 0.235 586 L C 1.931 178.779 176.870 -0.037 0.000 1.163 586 L CA 1.437 56.245 54.840 -0.053 0.000 0.859 586 L CB -0.212 41.821 42.059 -0.045 0.000 0.973 586 L HN 0.516 nan 8.230 nan 0.000 0.451 587 D N -1.489 118.890 120.400 -0.034 0.000 2.379 587 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 587 D C 0.563 176.849 176.300 -0.024 0.000 1.065 587 D CA 0.137 54.122 54.000 -0.025 0.000 0.848 587 D CB 0.339 41.127 40.800 -0.021 0.000 0.949 587 D HN 0.071 nan 8.370 nan 0.000 0.509 588 V N 1.978 121.874 119.914 -0.030 0.000 2.364 588 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 588 V C 0.391 176.470 176.094 -0.025 0.000 1.036 588 V CA -0.437 61.847 62.300 -0.027 0.000 0.880 588 V CB 0.421 32.224 31.823 -0.033 0.000 0.991 588 V HN 0.412 nan 8.190 nan 0.000 0.460 589 S N 3.511 119.200 115.700 -0.018 0.000 3.307 589 S HA -0.193 4.277 4.470 -0.000 0.000 0.634 589 S C 0.213 174.805 174.600 -0.014 0.000 2.711 589 S CA 0.559 58.751 58.200 -0.014 0.000 2.940 589 S CB -1.313 61.879 63.200 -0.014 0.000 0.331 589 S HN 1.618 nan 8.310 nan 0.000 1.766 590 T N -4.095 110.453 114.554 -0.010 0.000 2.916 590 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 590 T C 0.977 175.674 174.700 -0.006 0.000 1.064 590 T CA -0.112 61.984 62.100 -0.006 0.000 1.011 590 T CB 1.653 70.521 68.868 0.001 0.000 1.152 590 T HN 0.659 nan 8.240 nan 0.000 0.510 591 T N 1.133 115.688 114.554 0.001 0.000 2.720 591 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 591 T C 1.915 176.617 174.700 0.003 0.000 1.037 591 T CA 1.871 63.973 62.100 0.004 0.000 1.144 591 T CB -0.293 68.590 68.868 0.025 0.000 0.864 591 T HN 0.869 nan 8.240 nan 0.000 0.444 592 E N 1.736 121.934 120.200 -0.002 0.000 2.216 592 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 592 E C 2.307 178.886 176.600 -0.035 0.000 0.988 592 E CA 1.412 57.793 56.400 -0.031 0.000 0.834 592 E CB -0.472 29.197 29.700 -0.051 0.000 0.772 592 E HN 0.605 nan 8.360 nan 0.000 0.479 593 S N 1.885 117.573 115.700 -0.019 0.000 2.357 593 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 593 S C 2.339 176.941 174.600 0.003 0.000 1.031 593 S CA 0.805 58.998 58.200 -0.012 0.000 0.982 593 S CB -0.941 62.254 63.200 -0.009 0.000 0.853 593 S HN 0.253 nan 8.310 nan 0.000 0.458 594 L N 0.645 121.873 121.223 0.007 0.000 2.197 594 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 594 L C 2.587 179.487 176.870 0.050 0.000 1.095 594 L CA 0.898 55.753 54.840 0.026 0.000 0.764 594 L CB -0.792 41.276 42.059 0.015 0.000 0.897 594 L HN 0.304 nan 8.230 nan 0.000 0.436 595 L N -0.403 120.834 121.223 0.023 0.000 2.044 595 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 595 L C 2.389 179.297 176.870 0.062 0.000 1.075 595 L CA 1.611 56.460 54.840 0.015 0.000 0.747 595 L CB -0.355 41.672 42.059 -0.053 0.000 0.903 595 L HN 0.026 nan 8.230 nan 0.000 0.435 596 I N -0.079 120.510 120.570 0.031 0.000 2.091 596 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 596 I C 2.371 178.547 176.117 0.098 0.000 1.061 596 I CA 1.622 62.956 61.300 0.057 0.000 1.317 596 I CB -1.682 36.328 38.000 0.018 0.000 1.031 596 I HN 0.329 nan 8.210 nan 0.000 0.401 597 D N 0.853 121.299 120.400 0.077 0.000 2.103 597 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 597 D C 2.173 178.549 176.300 0.125 0.000 0.997 597 D CA 1.791 55.839 54.000 0.079 0.000 0.833 597 D CB -0.033 40.798 40.800 0.052 0.000 0.961 597 D HN 0.056 nan 8.370 nan 0.000 0.447 598 K N 0.371 120.872 120.400 0.168 0.000 2.052 598 K HA -0.201 4.119 4.320 -0.000 0.000 0.215 598 K C 1.871 178.665 176.600 0.325 0.000 1.053 598 K CA 2.045 58.488 56.287 0.261 0.000 0.934 598 K CB -0.940 31.787 32.500 0.378 0.000 0.717 598 K HN 0.153 nan 8.250 nan 0.000 0.450 599 A N 0.482 123.546 122.820 0.407 0.000 1.908 599 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 599 A C 2.136 179.861 177.584 0.234 0.000 1.181 599 A CA 1.943 54.232 52.037 0.420 0.000 0.627 599 A CB -0.603 18.665 19.000 0.447 0.000 0.818 599 A HN 0.565 nan 8.150 nan 0.000 0.445 600 Q N -0.771 119.135 119.800 0.177 0.000 2.084 600 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 600 Q C 2.284 178.356 176.000 0.120 0.000 0.978 600 Q CA 1.635 57.514 55.803 0.127 0.000 0.844 600 Q CB -0.301 28.492 28.738 0.093 0.000 0.898 600 Q HN 0.783 nan 8.270 nan 0.000 0.426 601 Q N 0.521 120.390 119.800 0.114 0.000 2.096 601 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 601 Q C 1.734 177.835 176.000 0.168 0.000 0.993 601 Q CA 1.255 57.115 55.803 0.096 0.000 0.862 601 Q CB -0.176 28.605 28.738 0.072 0.000 0.915 601 Q HN 0.371 nan 8.270 nan 0.000 0.416 602 L N 0.768 122.089 121.223 0.163 0.000 2.645 602 L HA 0.047 4.387 4.340 -0.000 0.000 0.235 602 L C 0.519 177.457 176.870 0.113 0.000 1.150 602 L CA 0.536 55.465 54.840 0.149 0.000 0.911 602 L CB -0.663 41.389 42.059 -0.011 0.000 1.077 602 L HN 0.324 nan 8.230 nan 0.000 0.438 603 T N -2.826 111.813 114.554 0.142 0.000 4.146 603 T HA -0.266 4.084 4.350 -0.000 0.000 0.336 603 T C 0.053 174.801 174.700 0.081 0.000 0.762 603 T CA 0.625 62.790 62.100 0.108 0.000 1.914 603 T CB -2.676 66.255 68.868 0.106 0.000 1.897 603 T HN 0.248 nan 8.240 nan 0.000 0.862 604 L N 1.822 123.109 121.223 0.105 0.000 2.371 604 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 604 L C 1.581 178.527 176.870 0.128 0.000 1.124 604 L CA -0.370 54.539 54.840 0.116 0.000 0.816 604 L CB 1.096 43.261 42.059 0.177 0.000 1.129 604 L HN 0.571 nan 8.230 nan 0.000 0.448 605 T N -0.668 113.955 114.554 0.115 0.000 2.788 605 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 605 T C 1.210 176.003 174.700 0.155 0.000 1.007 605 T CA -0.144 62.025 62.100 0.116 0.000 1.005 605 T CB 1.396 70.320 68.868 0.093 0.000 1.012 605 T HN 0.649 nan 8.240 nan 0.000 0.530 606 A N 1.454 124.357 122.820 0.138 0.000 1.908 606 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 606 A C -0.135 177.582 177.584 0.222 0.000 1.181 606 A CA 1.318 53.453 52.037 0.163 0.000 0.627 606 A CB -2.010 17.055 19.000 0.109 0.000 0.818 606 A HN 0.751 nan 8.150 nan 0.000 0.445 607 P HA -0.121 nan 4.420 nan 0.000 0.217 607 P C 1.161 178.644 177.300 0.306 0.000 1.150 607 P CA 1.402 64.643 63.100 0.236 0.000 0.832 607 P CB -0.044 31.753 31.700 0.161 0.000 0.787 608 E N -0.766 119.578 120.200 0.239 0.000 2.031 608 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 608 E C 2.028 178.809 176.600 0.302 0.000 0.994 608 E CA 1.095 57.626 56.400 0.219 0.000 0.800 608 E CB -0.605 29.183 29.700 0.146 0.000 0.752 608 E HN 0.192 nan 8.360 nan 0.000 0.447 609 M N 0.912 120.733 119.600 0.368 0.000 2.082 609 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 609 M C 2.053 178.614 176.300 0.434 0.000 1.069 609 M CA 1.856 57.474 55.300 0.531 0.000 1.102 609 M CB -0.236 32.645 32.600 0.470 0.000 1.336 609 M HN 0.030 nan 8.290 nan 0.000 0.404 610 T N 1.057 115.868 114.554 0.428 0.000 2.614 610 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 610 T C 1.851 176.762 174.700 0.352 0.000 1.055 610 T CA 1.847 64.174 62.100 0.378 0.000 1.162 610 T CB -0.792 68.379 68.868 0.505 0.000 0.863 610 T HN 0.632 nan 8.240 nan 0.000 0.414 611 A N 1.529 124.616 122.820 0.446 0.000 1.896 611 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 611 A C 2.266 180.166 177.584 0.526 0.000 1.206 611 A CA 1.611 53.912 52.037 0.440 0.000 0.647 611 A CB -1.070 18.095 19.000 0.274 0.000 0.828 611 A HN 0.340 nan 8.150 nan 0.000 0.455 612 L N -0.525 120.906 121.223 0.347 0.000 1.989 612 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 612 L C 2.706 179.742 176.870 0.276 0.000 1.071 612 L CA 1.696 56.715 54.840 0.298 0.000 0.749 612 L CB -1.117 41.116 42.059 0.289 0.000 0.890 612 L HN 0.228 nan 8.230 nan 0.000 0.431 613 V N -0.259 119.690 119.914 0.058 0.000 2.287 613 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 613 V C 2.519 178.210 176.094 -0.672 0.000 1.053 613 V CA 1.954 64.020 62.300 -0.391 0.000 1.027 613 V CB -1.286 30.062 31.823 -0.791 0.000 0.646 613 V HN 0.598 nan 8.190 nan 0.000 0.447 614 G N -0.610 107.813 108.800 -0.628 0.000 2.403 614 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 614 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 614 G C 1.607 176.249 174.900 -0.429 0.000 1.154 614 G CA 0.837 45.328 45.100 -1.016 0.000 0.784 614 G HN 0.588 nan 8.290 nan 0.000 0.538 615 G N 0.767 109.637 108.800 0.117 0.000 2.459 615 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 615 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 615 G C 1.774 176.562 174.900 -0.187 0.000 1.183 615 G CA 1.299 46.361 45.100 -0.064 0.000 0.776 615 G HN 0.363 nan 8.290 nan 0.000 0.552 616 M N 0.173 119.759 119.600 -0.023 0.000 2.117 616 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 616 M C 2.628 178.808 176.300 -0.200 0.000 1.065 616 M CA 1.015 56.261 55.300 -0.091 0.000 1.114 616 M CB -0.082 32.441 32.600 -0.127 0.000 1.361 616 M HN 0.015 nan 8.290 nan 0.000 0.408 617 R N -0.249 120.052 120.500 -0.331 0.000 2.094 617 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 617 R C 2.224 178.378 176.300 -0.244 0.000 1.137 617 R CA 2.067 57.958 56.100 -0.348 0.000 0.943 617 R CB -2.132 27.822 30.300 -0.577 0.000 0.850 617 R HN 0.538 nan 8.270 nan 0.000 0.433 618 V N -1.001 118.766 119.914 -0.244 0.000 2.809 618 V HA -0.061 4.059 4.120 -0.000 0.000 0.256 618 V C 2.062 178.069 176.094 -0.145 0.000 1.080 618 V CA 1.316 63.515 62.300 -0.169 0.000 1.102 618 V CB -0.674 31.061 31.823 -0.148 0.000 0.705 618 V HN 0.085 nan 8.190 nan 0.000 0.475 619 L N 1.592 122.711 121.223 -0.174 0.000 2.554 619 L HA 0.502 4.842 4.340 -0.000 0.000 0.226 619 L C 1.851 178.662 176.870 -0.100 0.000 1.137 619 L CA 0.945 55.693 54.840 -0.152 0.000 0.863 619 L CB -0.735 41.204 42.059 -0.200 0.000 0.985 619 L HN 0.572 nan 8.230 nan 0.000 0.451 620 G N 0.112 108.856 108.800 -0.095 0.000 2.171 620 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.238 620 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.238 620 G C 0.544 175.417 174.900 -0.045 0.000 1.039 620 G CA 0.097 45.158 45.100 -0.065 0.000 0.759 620 G HN 0.443 nan 8.290 nan 0.000 0.501 621 A N -0.273 122.519 122.820 -0.048 0.000 2.476 621 A HA 0.485 4.805 4.320 -0.000 0.000 0.263 621 A C 1.059 178.651 177.584 0.012 0.000 1.342 621 A CA 0.006 52.041 52.037 -0.003 0.000 0.926 621 A CB -0.136 18.867 19.000 0.005 0.000 1.019 621 A HN 0.423 nan 8.150 nan 0.000 0.515 622 N N -0.051 118.647 118.700 -0.004 0.000 2.340 622 N HA 0.094 4.834 4.740 -0.000 0.000 0.236 622 N C 0.729 176.291 175.510 0.086 0.000 1.296 622 N CA -0.093 52.986 53.050 0.049 0.000 0.896 622 N CB 0.005 38.487 38.487 -0.009 0.000 1.127 622 N HN 0.462 nan 8.380 nan 0.000 0.442 623 F N -1.703 118.314 119.950 0.112 0.000 2.802 623 F HA 0.292 4.819 4.527 -0.000 0.000 0.300 623 F C 0.354 176.219 175.800 0.108 0.000 1.168 623 F CA -0.213 57.863 58.000 0.127 0.000 1.433 623 F CB 0.140 39.232 39.000 0.154 0.000 1.115 623 F HN 0.183 nan 8.300 nan 0.000 0.582 624 D N -0.533 119.478 120.400 -0.649 0.000 2.636 624 D HA 0.413 5.053 4.640 -0.000 0.000 0.275 624 D C 1.132 177.226 176.300 -0.344 0.000 1.130 624 D CA -0.216 53.258 54.000 -0.877 0.000 1.031 624 D CB 1.540 41.602 40.800 -1.230 0.000 1.451 624 D HN -0.115 nan 8.370 nan 0.000 0.505 625 G N -0.421 108.235 108.800 -0.240 0.000 2.813 625 G HA2 0.017 3.977 3.960 -0.000 0.000 0.209 625 G HA3 0.017 3.977 3.960 -0.000 0.000 0.209 625 G C 0.696 175.541 174.900 -0.092 0.000 1.150 625 G CA 0.585 45.611 45.100 -0.123 0.000 0.785 625 G HN 0.365 nan 8.290 nan 0.000 0.535 626 S N -0.246 115.383 115.700 -0.119 0.000 2.554 626 S HA 0.036 4.506 4.470 -0.000 0.000 0.290 626 S C 1.246 175.842 174.600 -0.007 0.000 1.309 626 S CA 0.189 58.365 58.200 -0.039 0.000 1.047 626 S CB 0.628 63.820 63.200 -0.013 0.000 0.828 626 S HN 0.367 nan 8.310 nan 0.000 0.509 627 K N 2.131 122.554 120.400 0.038 0.000 2.387 627 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 627 K C -0.195 176.466 176.600 0.102 0.000 1.022 627 K CA -0.232 56.095 56.287 0.066 0.000 1.128 627 K CB -0.049 32.510 32.500 0.099 0.000 0.853 627 K HN 0.515 nan 8.250 nan 0.000 0.523 628 N N 1.141 119.900 118.700 0.098 0.000 2.411 628 N HA -0.040 4.700 4.740 -0.000 0.000 0.265 628 N C 0.899 176.436 175.510 0.044 0.000 1.266 628 N CA 1.202 54.336 53.050 0.140 0.000 0.889 628 N CB 0.669 39.238 38.487 0.137 0.000 1.069 628 N HN 0.399 nan 8.380 nan 0.000 0.476 629 G N 0.862 109.682 108.800 0.034 0.000 2.162 629 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 629 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 629 G C 0.077 174.536 174.900 -0.736 0.000 0.976 629 G CA 0.210 44.984 45.100 -0.543 0.000 0.655 629 G HN 0.478 nan 8.290 nan 0.000 0.533 630 V N 2.221 121.983 119.914 -0.252 0.000 2.056 630 V HA 0.330 4.450 4.120 -0.000 0.000 0.267 630 V C 0.294 176.359 176.094 -0.049 0.000 1.535 630 V CA -0.543 61.658 62.300 -0.165 0.000 1.475 630 V CB -0.793 31.008 31.823 -0.036 0.000 1.441 630 V HN 0.253 nan 8.190 nan 0.000 0.500 631 F N 2.007 121.785 119.950 -0.288 0.000 2.679 631 F HA 0.506 5.033 4.527 -0.000 0.000 0.351 631 F C 0.838 176.448 175.800 -0.316 0.000 1.279 631 F CA -0.125 57.430 58.000 -0.741 0.000 1.227 631 F CB -0.314 38.032 39.000 -1.091 0.000 1.623 631 F HN 0.327 nan 8.300 nan 0.000 0.666 632 T N -0.129 114.502 114.554 0.129 0.000 2.893 632 T HA 0.198 4.548 4.350 -0.000 0.000 0.337 632 T C 0.370 175.164 174.700 0.157 0.000 1.587 632 T CA -0.727 61.445 62.100 0.121 0.000 1.066 632 T CB 1.155 70.037 68.868 0.024 0.000 1.414 632 T HN 0.344 nan 8.240 nan 0.000 0.488 633 D N 2.083 122.555 120.400 0.121 0.000 2.323 633 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 633 D C 0.827 177.153 176.300 0.044 0.000 0.973 633 D CA 0.143 54.191 54.000 0.081 0.000 0.874 633 D CB 0.167 41.006 40.800 0.064 0.000 0.930 633 D HN 0.586 nan 8.370 nan 0.000 0.521 634 R N 1.157 121.675 120.500 0.029 0.000 2.363 634 R HA 0.407 4.747 4.340 -0.000 0.000 0.297 634 R C -1.131 175.163 176.300 -0.009 0.000 1.208 634 R CA -0.647 55.458 56.100 0.007 0.000 1.121 634 R CB 0.536 30.837 30.300 0.002 0.000 1.124 634 R HN -0.194 nan 8.270 nan 0.000 0.561 635 V N 2.530 122.438 119.914 -0.010 0.000 2.555 635 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 635 V C 1.439 177.508 176.094 -0.041 0.000 1.044 635 V CA 1.190 63.473 62.300 -0.028 0.000 1.026 635 V CB 1.067 32.879 31.823 -0.020 0.000 0.981 635 V HN 1.035 nan 8.190 nan 0.000 0.480 636 G N 3.811 112.573 108.800 -0.063 0.000 2.175 636 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 636 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 636 G C -0.038 174.817 174.900 -0.076 0.000 0.982 636 G CA -0.031 45.025 45.100 -0.074 0.000 0.641 636 G HN 0.728 nan 8.290 nan 0.000 0.527 637 V N 1.588 121.465 119.914 -0.062 0.000 2.370 637 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 637 V C 0.686 176.748 176.094 -0.053 0.000 1.029 637 V CA -0.640 61.632 62.300 -0.046 0.000 0.870 637 V CB 1.542 33.352 31.823 -0.021 0.000 0.984 637 V HN 0.363 nan 8.190 nan 0.000 0.451 638 L N 7.015 128.203 121.223 -0.058 0.000 2.382 638 L HA 0.279 4.619 4.340 -0.000 0.000 0.259 638 L C 0.795 177.780 176.870 0.192 0.000 1.291 638 L CA 0.674 55.477 54.840 -0.062 0.000 1.176 638 L CB -0.405 41.517 42.059 -0.229 0.000 1.373 638 L HN 0.827 nan 8.230 nan 0.000 0.426 639 S N 1.672 117.456 115.700 0.141 0.000 2.745 639 S HA 0.442 4.912 4.470 -0.000 0.000 0.292 639 S C 0.728 175.394 174.600 0.110 0.000 1.127 639 S CA -0.250 58.007 58.200 0.096 0.000 1.007 639 S CB 1.014 64.172 63.200 -0.069 0.000 1.165 639 S HN 0.623 nan 8.310 nan 0.000 0.544 640 N N -0.510 118.170 118.700 -0.033 0.000 2.273 640 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 640 N C -0.080 175.397 175.510 -0.056 0.000 1.134 640 N CA -0.181 52.806 53.050 -0.103 0.000 0.856 640 N CB -0.222 38.288 38.487 0.039 0.000 1.068 640 N HN 0.500 nan 8.380 nan 0.000 0.510 641 D N 0.933 121.275 120.400 -0.097 0.000 2.133 641 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 641 D C 1.224 177.442 176.300 -0.136 0.000 0.997 641 D CA 0.826 54.783 54.000 -0.071 0.000 0.840 641 D CB -0.315 40.456 40.800 -0.048 0.000 0.947 641 D HN 0.320 nan 8.370 nan 0.000 0.452 642 F N 0.530 120.201 119.950 -0.466 0.000 2.120 642 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 642 F C 1.876 177.361 175.800 -0.525 0.000 1.095 642 F CA 1.509 59.125 58.000 -0.641 0.000 1.249 642 F CB -0.351 37.986 39.000 -1.104 0.000 0.995 642 F HN -0.116 nan 8.300 nan 0.000 0.480 643 F N -0.400 119.529 119.950 -0.035 0.000 2.118 643 F HA -0.093 4.434 4.527 -0.000 0.000 0.293 643 F C 2.352 178.114 175.800 -0.064 0.000 1.102 643 F CA 1.216 59.188 58.000 -0.047 0.000 1.247 643 F CB -1.592 37.438 39.000 0.049 0.000 1.017 643 F HN -0.249 nan 8.300 nan 0.000 0.475 644 V N 1.027 121.022 119.914 0.135 0.000 2.222 644 V HA -0.382 3.738 4.120 -0.000 0.000 0.252 644 V C 2.268 178.397 176.094 0.057 0.000 1.060 644 V CA 2.385 64.738 62.300 0.088 0.000 1.027 644 V CB -0.844 31.027 31.823 0.079 0.000 0.644 644 V HN 0.355 nan 8.190 nan 0.000 0.448 645 N N -0.101 118.596 118.700 -0.006 0.000 2.120 645 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 645 N C 1.721 177.153 175.510 -0.131 0.000 1.024 645 N CA 1.618 54.640 53.050 -0.047 0.000 0.852 645 N CB -0.626 37.683 38.487 -0.296 0.000 1.003 645 N HN 0.496 nan 8.380 nan 0.000 0.424 646 L N 0.835 121.899 121.223 -0.265 0.000 2.043 646 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 646 L C 1.449 178.250 176.870 -0.114 0.000 1.075 646 L CA 1.618 56.251 54.840 -0.344 0.000 0.752 646 L CB -0.222 41.521 42.059 -0.527 0.000 0.891 646 L HN 0.115 nan 8.230 nan 0.000 0.432 647 L N -0.748 120.474 121.223 -0.002 0.000 2.700 647 L HA 0.203 4.543 4.340 -0.000 0.000 0.234 647 L C 0.192 177.129 176.870 0.112 0.000 1.156 647 L CA -0.398 54.475 54.840 0.055 0.000 0.946 647 L CB -0.489 41.604 42.059 0.056 0.000 1.216 647 L HN 0.142 nan 8.230 nan 0.000 0.493 648 D N 1.021 121.531 120.400 0.184 0.000 2.371 648 D HA 0.070 4.710 4.640 -0.000 0.000 0.256 648 D C 0.946 177.336 176.300 0.149 0.000 1.193 648 D CA 0.187 54.294 54.000 0.177 0.000 0.881 648 D CB 1.311 42.275 40.800 0.273 0.000 1.143 648 D HN 0.126 nan 8.370 nan 0.000 0.473 649 M N 3.076 122.705 119.600 0.049 0.000 2.562 649 M HA -0.055 4.425 4.480 -0.000 0.000 0.257 649 M C 1.967 178.224 176.300 -0.073 0.000 1.099 649 M CA 0.286 55.601 55.300 0.025 0.000 1.099 649 M CB 0.099 32.705 32.600 0.010 0.000 1.427 649 M HN 0.378 nan 8.290 nan 0.000 0.489 650 R N 0.586 120.963 120.500 -0.205 0.000 2.211 650 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 650 R C -0.606 175.344 176.300 -0.584 0.000 1.144 650 R CA 1.105 56.934 56.100 -0.451 0.000 0.992 650 R CB -0.014 29.886 30.300 -0.667 0.000 0.869 650 R HN 0.250 nan 8.270 nan 0.000 0.462 651 Y N 0.597 120.850 120.300 -0.078 0.000 2.331 651 Y HA 0.312 4.862 4.550 -0.000 0.000 0.338 651 Y C -0.356 175.346 175.900 -0.329 0.000 0.992 651 Y CA -1.004 56.932 58.100 -0.273 0.000 1.121 651 Y CB 1.620 39.862 38.460 -0.363 0.000 1.184 651 Y HN -0.015 nan 8.280 nan 0.000 0.469 652 E N 3.539 123.586 120.200 -0.254 0.000 2.156 652 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 652 E C -1.752 174.665 176.600 -0.307 0.000 0.965 652 E CA -0.735 55.569 56.400 -0.161 0.000 0.789 652 E CB 0.858 30.515 29.700 -0.073 0.000 1.098 652 E HN 0.596 nan 8.360 nan 0.000 0.397 653 W N 3.808 125.138 121.300 0.050 0.000 2.429 653 W HA 0.413 5.073 4.660 -0.000 0.000 0.314 653 W C -0.083 176.509 176.519 0.122 0.000 1.062 653 W CA -0.629 56.755 57.345 0.065 0.000 1.211 653 W CB 1.173 30.619 29.460 -0.024 0.000 1.305 653 W HN 0.176 nan 8.180 nan 0.000 0.476 654 K N 2.053 122.687 120.400 0.390 0.000 2.498 654 K HA 0.708 5.028 4.320 -0.000 0.000 0.254 654 K C -0.482 176.378 176.600 0.433 0.000 0.933 654 K CA -1.160 55.337 56.287 0.350 0.000 0.806 654 K CB 2.307 34.911 32.500 0.173 0.000 1.301 654 K HN 0.486 nan 8.250 nan 0.000 0.432 655 A N 0.874 123.920 122.820 0.376 0.000 2.498 655 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 655 A C 1.182 178.750 177.584 -0.028 0.000 1.068 655 A CA 0.303 52.325 52.037 -0.025 0.000 0.766 655 A CB -0.046 18.916 19.000 -0.064 0.000 1.003 655 A HN 0.876 nan 8.150 nan 0.000 0.497 656 T N -1.358 113.129 114.554 -0.112 0.000 3.067 656 T HA 0.222 4.572 4.350 -0.000 0.000 0.261 656 T C 0.244 174.913 174.700 -0.053 0.000 1.110 656 T CA 0.994 63.062 62.100 -0.053 0.000 1.113 656 T CB -0.459 68.376 68.868 -0.054 0.000 0.917 656 T HN 0.944 nan 8.240 nan 0.000 0.499 657 D N -0.085 120.266 120.400 -0.082 0.000 2.692 657 D HA 0.136 4.776 4.640 -0.000 0.000 0.290 657 D C 0.328 176.593 176.300 -0.058 0.000 1.281 657 D CA -0.603 53.364 54.000 -0.055 0.000 0.804 657 D CB 0.589 41.359 40.800 -0.049 0.000 1.331 657 D HN 0.152 nan 8.370 nan 0.000 0.432 658 E N -0.465 119.714 120.200 -0.034 0.000 2.338 658 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 658 E C 1.289 177.874 176.600 -0.026 0.000 1.007 658 E CA 1.387 57.775 56.400 -0.020 0.000 0.849 658 E CB -0.345 29.349 29.700 -0.009 0.000 0.774 658 E HN 0.381 nan 8.360 nan 0.000 0.506 659 S N 1.009 116.681 115.700 -0.047 0.000 2.527 659 S HA -0.017 4.453 4.470 -0.000 0.000 0.222 659 S C 0.650 175.211 174.600 -0.065 0.000 0.985 659 S CA -0.007 58.166 58.200 -0.044 0.000 0.921 659 S CB -0.392 62.779 63.200 -0.047 0.000 0.772 659 S HN 0.256 nan 8.310 nan 0.000 0.529 660 K N 0.973 121.291 120.400 -0.137 0.000 3.078 660 K HA -0.174 4.146 4.320 -0.000 0.000 0.261 660 K C -0.021 176.412 176.600 -0.279 0.000 0.947 660 K CA 0.871 56.986 56.287 -0.287 0.000 0.702 660 K CB -1.188 31.325 32.500 0.022 0.000 1.318 660 K HN 0.427 nan 8.250 nan 0.000 0.473 661 E N 0.024 120.086 120.200 -0.230 0.000 2.478 661 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 661 E C 0.199 176.694 176.600 -0.174 0.000 1.045 661 E CA 0.331 56.656 56.400 -0.125 0.000 0.868 661 E CB 0.244 29.911 29.700 -0.055 0.000 0.885 661 E HN 0.344 nan 8.360 nan 0.000 0.505 662 L N 0.320 121.294 121.223 -0.415 0.000 2.476 662 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 662 L C -1.487 175.111 176.870 -0.453 0.000 0.965 662 L CA -0.557 54.134 54.840 -0.249 0.000 0.845 662 L CB 1.055 43.062 42.059 -0.086 0.000 1.259 662 L HN -0.287 nan 8.230 nan 0.000 0.403 663 F N 1.739 121.794 119.950 0.176 0.000 2.575 663 F HA 0.681 5.208 4.527 -0.000 0.000 0.330 663 F C 0.084 176.046 175.800 0.270 0.000 1.056 663 F CA -0.655 57.486 58.000 0.235 0.000 0.964 663 F CB 1.756 40.947 39.000 0.320 0.000 1.258 663 F HN 0.360 nan 8.300 nan 0.000 0.484 664 E N 0.007 120.453 120.200 0.410 0.000 2.222 664 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 664 E C -0.612 175.958 176.600 -0.050 0.000 0.884 664 E CA -0.889 55.622 56.400 0.186 0.000 0.764 664 E CB 2.258 32.000 29.700 0.069 0.000 1.169 664 E HN 0.818 nan 8.360 nan 0.000 0.413 665 G N 2.516 111.019 108.800 -0.496 0.000 2.475 665 G HA2 0.256 4.216 3.960 -0.000 0.000 0.322 665 G HA3 0.256 4.216 3.960 -0.000 0.000 0.322 665 G C -0.130 174.395 174.900 -0.625 0.000 1.044 665 G CA -0.444 43.870 45.100 -1.311 0.000 1.047 665 G HN 0.348 nan 8.290 nan 0.000 0.436 666 R N 2.757 123.019 120.500 -0.396 0.000 2.308 666 R HA 0.188 4.528 4.340 -0.000 0.000 0.305 666 R C -0.583 175.645 176.300 -0.119 0.000 1.053 666 R CA -0.684 55.290 56.100 -0.210 0.000 0.957 666 R CB 0.879 31.095 30.300 -0.141 0.000 1.022 666 R HN 0.368 nan 8.270 nan 0.000 0.461 667 D N 3.664 124.024 120.400 -0.066 0.000 2.371 667 D HA 0.004 4.644 4.640 -0.000 0.000 0.256 667 D C 0.398 176.611 176.300 -0.147 0.000 1.193 667 D CA 0.142 54.082 54.000 -0.099 0.000 0.881 667 D CB 0.867 41.617 40.800 -0.085 0.000 1.143 667 D HN 0.630 nan 8.370 nan 0.000 0.473 668 R N 2.929 123.317 120.500 -0.187 0.000 2.189 668 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 668 R C 1.522 177.755 176.300 -0.112 0.000 1.092 668 R CA 0.865 56.886 56.100 -0.132 0.000 0.989 668 R CB 0.271 30.495 30.300 -0.127 0.000 0.876 668 R HN 0.556 nan 8.270 nan 0.000 0.457 669 E N 0.107 120.228 120.200 -0.131 0.000 2.004 669 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 669 E C 2.016 178.566 176.600 -0.083 0.000 0.987 669 E CA 1.870 58.208 56.400 -0.103 0.000 0.822 669 E CB 0.012 29.644 29.700 -0.112 0.000 0.779 669 E HN 0.325 nan 8.360 nan 0.000 0.458 670 T N -2.539 111.963 114.554 -0.087 0.000 3.085 670 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 670 T C 1.571 176.230 174.700 -0.068 0.000 1.127 670 T CA 0.608 62.666 62.100 -0.071 0.000 1.103 670 T CB 0.064 68.888 68.868 -0.073 0.000 0.921 670 T HN 0.400 nan 8.240 nan 0.000 0.510 671 G N 2.293 111.047 108.800 -0.077 0.000 2.166 671 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 671 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 671 G C -0.138 174.716 174.900 -0.077 0.000 0.986 671 G CA 0.350 45.407 45.100 -0.072 0.000 0.683 671 G HN 1.038 nan 8.290 nan 0.000 0.527 672 E N 0.465 120.612 120.200 -0.087 0.000 2.289 672 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 672 E C 0.111 176.633 176.600 -0.131 0.000 1.032 672 E CA -0.822 55.518 56.400 -0.099 0.000 0.854 672 E CB 1.788 31.427 29.700 -0.102 0.000 1.046 672 E HN 0.155 nan 8.360 nan 0.000 0.409 673 V N 4.907 124.745 119.914 -0.127 0.000 2.400 673 V HA -0.070 4.050 4.120 -0.000 0.000 0.263 673 V C 1.317 177.271 176.094 -0.234 0.000 1.026 673 V CA 0.490 62.695 62.300 -0.159 0.000 1.077 673 V CB 0.001 31.764 31.823 -0.100 0.000 1.054 673 V HN 0.768 nan 8.190 nan 0.000 0.477 674 K N 4.760 124.920 120.400 -0.400 0.000 2.202 674 K HA 0.204 4.524 4.320 -0.000 0.000 0.201 674 K C -0.012 176.136 176.600 -0.753 0.000 1.051 674 K CA 0.933 56.795 56.287 -0.708 0.000 0.977 674 K CB 0.269 32.135 32.500 -1.057 0.000 0.792 674 K HN 0.406 nan 8.250 nan 0.000 0.469 675 F N -0.073 119.722 119.950 -0.259 0.000 2.588 675 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 675 F C -0.133 175.685 175.800 0.030 0.000 1.069 675 F CA -1.157 56.769 58.000 -0.124 0.000 0.931 675 F CB 1.831 40.618 39.000 -0.355 0.000 1.260 675 F HN -0.086 nan 8.300 nan 0.000 0.465 676 T N -0.524 114.297 114.554 0.444 0.000 2.932 676 T HA 0.971 5.321 4.350 -0.000 0.000 0.289 676 T C -0.934 174.106 174.700 0.568 0.000 1.039 676 T CA -0.787 61.564 62.100 0.418 0.000 1.024 676 T CB 2.022 71.044 68.868 0.257 0.000 1.090 676 T HN 1.043 nan 8.240 nan 0.000 0.496 677 A N 1.302 124.446 122.820 0.540 0.000 2.574 677 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 677 A C 0.039 177.898 177.584 0.458 0.000 1.062 677 A CA -0.588 51.756 52.037 0.512 0.000 0.686 677 A CB 1.376 20.696 19.000 0.533 0.000 1.285 677 A HN 1.505 nan 8.150 nan 0.000 0.403 678 S N 0.866 116.766 115.700 0.334 0.000 2.745 678 S HA 0.524 4.994 4.470 -0.000 0.000 0.292 678 S C 0.855 175.666 174.600 0.351 0.000 1.127 678 S CA -0.558 57.826 58.200 0.307 0.000 1.007 678 S CB 0.898 64.208 63.200 0.183 0.000 1.165 678 S HN 0.698 nan 8.310 nan 0.000 0.544 679 R N -0.183 120.500 120.500 0.305 0.000 2.115 679 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 679 R C 2.494 178.863 176.300 0.115 0.000 1.100 679 R CA 1.096 57.336 56.100 0.233 0.000 0.980 679 R CB -0.891 29.526 30.300 0.194 0.000 0.875 679 R HN 0.770 nan 8.270 nan 0.000 0.445 680 A N 1.605 124.494 122.820 0.114 0.000 1.933 680 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 680 A C 1.478 179.207 177.584 0.242 0.000 1.175 680 A CA 1.651 53.758 52.037 0.117 0.000 0.628 680 A CB -0.285 18.756 19.000 0.069 0.000 0.814 680 A HN 0.171 nan 8.150 nan 0.000 0.444 681 D N -0.312 120.203 120.400 0.191 0.000 2.084 681 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 681 D C 1.701 178.168 176.300 0.278 0.000 0.990 681 D CA 1.127 55.281 54.000 0.256 0.000 0.826 681 D CB -0.254 40.652 40.800 0.176 0.000 0.971 681 D HN 0.291 nan 8.370 nan 0.000 0.453 682 L N 0.578 121.830 121.223 0.049 0.000 2.249 682 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 682 L C 2.333 179.129 176.870 -0.122 0.000 1.090 682 L CA 0.640 55.369 54.840 -0.186 0.000 0.802 682 L CB -0.776 40.979 42.059 -0.507 0.000 0.947 682 L HN -0.108 nan 8.230 nan 0.000 0.453 683 V N -0.531 119.335 119.914 -0.081 0.000 2.527 683 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 683 V C 2.339 178.309 176.094 -0.205 0.000 1.081 683 V CA 1.776 63.978 62.300 -0.163 0.000 1.092 683 V CB -0.464 31.230 31.823 -0.216 0.000 0.673 683 V HN 0.368 nan 8.190 nan 0.000 0.470 684 F N 0.767 120.709 119.950 -0.012 0.000 2.333 684 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 684 F C 2.184 177.986 175.800 0.002 0.000 1.083 684 F CA 1.353 59.384 58.000 0.052 0.000 1.395 684 F CB -0.552 38.569 39.000 0.202 0.000 1.056 684 F HN 0.315 nan 8.300 nan 0.000 0.529 685 G N -1.626 107.193 108.800 0.031 0.000 2.921 685 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.213 685 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.213 685 G C 1.512 176.364 174.900 -0.081 0.000 1.143 685 G CA 0.585 45.654 45.100 -0.052 0.000 0.764 685 G HN 0.376 nan 8.290 nan 0.000 0.542 686 S N 0.160 115.798 115.700 -0.104 0.000 2.441 686 S HA 0.054 4.523 4.470 -0.000 0.000 0.224 686 S C 0.895 175.454 174.600 -0.070 0.000 1.043 686 S CA -0.054 58.091 58.200 -0.092 0.000 0.948 686 S CB -0.183 62.951 63.200 -0.110 0.000 0.810 686 S HN 0.259 nan 8.310 nan 0.000 0.504 687 N N 1.700 120.349 118.700 -0.086 0.000 2.442 687 N HA 0.291 5.031 4.740 -0.000 0.000 0.265 687 N C 0.904 176.386 175.510 -0.048 0.000 1.138 687 N CA 0.336 53.339 53.050 -0.079 0.000 0.956 687 N CB 0.761 39.173 38.487 -0.125 0.000 1.067 687 N HN 0.097 nan 8.380 nan 0.000 0.474 688 S N 2.258 117.937 115.700 -0.034 0.000 2.433 688 S HA -0.262 4.208 4.470 -0.000 0.000 0.276 688 S C 1.638 176.230 174.600 -0.013 0.000 1.122 688 S CA 2.209 60.397 58.200 -0.020 0.000 1.277 688 S CB -0.504 62.686 63.200 -0.017 0.000 1.198 688 S HN 0.517 nan 8.310 nan 0.000 0.440 689 V N 1.892 121.795 119.914 -0.018 0.000 2.358 689 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 689 V C 2.139 178.241 176.094 0.013 0.000 1.047 689 V CA 1.624 63.921 62.300 -0.004 0.000 1.035 689 V CB -0.871 30.950 31.823 -0.003 0.000 0.658 689 V HN 0.425 nan 8.190 nan 0.000 0.452 690 L N -0.250 120.970 121.223 -0.005 0.000 2.141 690 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 690 L C 2.729 179.684 176.870 0.142 0.000 1.094 690 L CA 1.545 56.420 54.840 0.059 0.000 0.763 690 L CB -0.653 41.320 42.059 -0.143 0.000 0.908 690 L HN 0.259 nan 8.230 nan 0.000 0.437 691 R N 0.617 121.160 120.500 0.072 0.000 2.090 691 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 691 R C 2.373 178.703 176.300 0.050 0.000 1.110 691 R CA 1.166 57.312 56.100 0.077 0.000 0.973 691 R CB -0.130 30.189 30.300 0.032 0.000 0.869 691 R HN 0.316 nan 8.270 nan 0.000 0.440 692 A N 0.341 123.174 122.820 0.022 0.000 1.972 692 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 692 A C 2.134 179.696 177.584 -0.037 0.000 1.169 692 A CA 1.487 53.520 52.037 -0.006 0.000 0.635 692 A CB -0.297 18.697 19.000 -0.010 0.000 0.810 692 A HN 0.219 nan 8.150 nan 0.000 0.446 693 V N -0.517 119.385 119.914 -0.019 0.000 2.453 693 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 693 V C 2.909 178.905 176.094 -0.163 0.000 1.048 693 V CA 1.552 63.786 62.300 -0.110 0.000 1.049 693 V CB -1.168 30.650 31.823 -0.008 0.000 0.672 693 V HN 0.564 nan 8.190 nan 0.000 0.457 694 A N 0.925 123.780 122.820 0.057 0.000 2.015 694 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 694 A C 2.134 179.746 177.584 0.047 0.000 1.163 694 A CA 1.531 53.658 52.037 0.150 0.000 0.646 694 A CB -0.359 18.878 19.000 0.394 0.000 0.806 694 A HN 0.734 nan 8.150 nan 0.000 0.448 695 E N 0.342 120.545 120.200 0.005 0.000 2.285 695 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 695 E C 1.610 178.176 176.600 -0.057 0.000 0.997 695 E CA 0.985 57.386 56.400 0.002 0.000 0.845 695 E CB -0.493 29.212 29.700 0.008 0.000 0.782 695 E HN 0.416 nan 8.360 nan 0.000 0.491 696 V N 0.648 120.451 119.914 -0.184 0.000 2.343 696 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 696 V C 1.741 177.756 176.094 -0.132 0.000 1.051 696 V CA 1.625 63.786 62.300 -0.232 0.000 1.036 696 V CB -0.826 30.708 31.823 -0.482 0.000 0.654 696 V HN 0.223 nan 8.190 nan 0.000 0.451 697 Y N 0.278 120.466 120.300 -0.187 0.000 2.523 697 Y HA 0.431 4.981 4.550 -0.000 0.000 0.279 697 Y C 2.334 178.160 175.900 -0.123 0.000 1.139 697 Y CA -0.089 57.813 58.100 -0.330 0.000 1.296 697 Y CB -0.719 37.054 38.460 -1.145 0.000 1.045 697 Y HN 0.217 nan 8.280 nan 0.000 0.538 698 A N -1.125 121.776 122.820 0.135 0.000 2.238 698 A HA 0.104 4.424 4.320 -0.000 0.000 0.210 698 A C 1.394 179.043 177.584 0.108 0.000 1.179 698 A CA 0.049 52.184 52.037 0.164 0.000 0.827 698 A CB -0.388 18.710 19.000 0.164 0.000 0.856 698 A HN 0.118 nan 8.150 nan 0.000 0.488 699 S N 1.060 116.812 115.700 0.087 0.000 2.558 699 S HA 0.133 4.603 4.470 -0.000 0.000 0.288 699 S C 1.695 176.345 174.600 0.084 0.000 1.318 699 S CA 0.284 58.527 58.200 0.071 0.000 1.056 699 S CB 0.814 64.048 63.200 0.057 0.000 0.853 699 S HN 0.686 nan 8.310 nan 0.000 0.505 700 S N 2.277 118.017 115.700 0.067 0.000 2.392 700 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 700 S C 0.926 175.576 174.600 0.082 0.000 1.041 700 S CA 1.705 59.944 58.200 0.065 0.000 1.026 700 S CB -0.570 62.660 63.200 0.050 0.000 0.845 700 S HN 0.918 nan 8.310 nan 0.000 0.465 701 D N 0.637 121.089 120.400 0.087 0.000 2.388 701 D HA 0.552 5.192 4.640 -0.000 0.000 0.221 701 D C 1.009 177.388 176.300 0.131 0.000 1.133 701 D CA 0.318 54.376 54.000 0.097 0.000 0.831 701 D CB 0.107 40.950 40.800 0.073 0.000 0.962 701 D HN 0.442 nan 8.370 nan 0.000 0.502 702 A N -0.345 122.574 122.820 0.166 0.000 2.169 702 A HA 0.012 4.332 4.320 -0.000 0.000 0.210 702 A C 1.815 179.577 177.584 0.296 0.000 1.168 702 A CA 0.210 52.373 52.037 0.211 0.000 0.813 702 A CB -0.637 18.489 19.000 0.211 0.000 0.861 702 A HN 0.285 nan 8.150 nan 0.000 0.481 703 H N 1.181 120.354 119.070 0.172 0.000 2.255 703 H HA -0.214 4.342 4.556 -0.000 0.000 0.290 703 H C 1.806 177.243 175.328 0.182 0.000 1.087 703 H CA 2.420 58.589 56.048 0.202 0.000 1.213 703 H CB -0.242 29.605 29.762 0.141 0.000 1.349 703 H HN 0.565 nan 8.280 nan 0.000 0.487 704 E N -0.542 119.679 120.200 0.036 0.000 2.114 704 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 704 E C 2.244 178.846 176.600 0.003 0.000 1.008 704 E CA 1.539 57.904 56.400 -0.058 0.000 0.810 704 E CB -0.067 29.637 29.700 0.007 0.000 0.739 704 E HN 0.202 nan 8.360 nan 0.000 0.456 705 K N 0.898 121.362 120.400 0.107 0.000 2.057 705 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 705 K C 1.788 178.502 176.600 0.190 0.000 1.050 705 K CA 1.152 57.533 56.287 0.157 0.000 0.935 705 K CB -0.682 31.945 32.500 0.212 0.000 0.715 705 K HN 0.125 nan 8.250 nan 0.000 0.439 706 F N 0.275 120.255 119.950 0.050 0.000 2.146 706 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 706 F C 1.697 177.428 175.800 -0.114 0.000 1.096 706 F CA 1.122 58.993 58.000 -0.215 0.000 1.275 706 F CB -0.547 38.281 39.000 -0.288 0.000 1.008 706 F HN -0.140 nan 8.300 nan 0.000 0.480 707 V N 0.941 120.557 119.914 -0.497 0.000 2.261 707 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 707 V C 2.523 178.423 176.094 -0.323 0.000 1.047 707 V CA 2.395 64.343 62.300 -0.587 0.000 1.015 707 V CB -0.771 30.802 31.823 -0.417 0.000 0.642 707 V HN 0.266 nan 8.190 nan 0.000 0.446 708 K N -0.177 120.118 120.400 -0.176 0.000 2.015 708 K HA -0.267 4.053 4.320 -0.000 0.000 0.216 708 K C 1.917 178.488 176.600 -0.048 0.000 1.052 708 K CA 2.336 58.581 56.287 -0.070 0.000 0.937 708 K CB -0.379 32.110 32.500 -0.017 0.000 0.719 708 K HN 0.434 nan 8.250 nan 0.000 0.446 709 D N -0.570 119.804 120.400 -0.043 0.000 2.178 709 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 709 D C 1.592 177.873 176.300 -0.031 0.000 0.980 709 D CA 0.778 54.789 54.000 0.018 0.000 0.842 709 D CB -0.131 40.756 40.800 0.146 0.000 0.948 709 D HN 0.145 nan 8.370 nan 0.000 0.472 710 F N 0.948 120.700 119.950 -0.330 0.000 2.084 710 F HA -0.186 4.341 4.527 -0.000 0.000 0.296 710 F C 2.198 177.957 175.800 -0.067 0.000 1.111 710 F CA 0.991 58.827 58.000 -0.274 0.000 1.224 710 F CB -0.270 38.354 39.000 -0.626 0.000 0.991 710 F HN -0.217 nan 8.300 nan 0.000 0.471 711 V N 0.752 120.711 119.914 0.075 0.000 2.287 711 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 711 V C 2.747 178.873 176.094 0.054 0.000 1.053 711 V CA 1.871 64.223 62.300 0.087 0.000 1.027 711 V CB -1.639 30.214 31.823 0.050 0.000 0.646 711 V HN 0.504 nan 8.190 nan 0.000 0.447 712 A N -0.075 122.753 122.820 0.012 0.000 1.883 712 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 712 A C 2.379 179.951 177.584 -0.019 0.000 1.186 712 A CA 2.311 54.352 52.037 0.008 0.000 0.624 712 A CB -0.762 18.247 19.000 0.016 0.000 0.822 712 A HN 0.596 nan 8.150 nan 0.000 0.444 713 A N -1.788 121.001 122.820 -0.051 0.000 1.970 713 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 713 A C 2.052 179.565 177.584 -0.117 0.000 1.170 713 A CA 1.029 53.022 52.037 -0.073 0.000 0.645 713 A CB -0.783 18.185 19.000 -0.053 0.000 0.816 713 A HN 0.837 nan 8.150 nan 0.000 0.447 714 W N 0.834 121.898 121.300 -0.394 0.000 2.335 714 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 714 W C 1.586 178.006 176.519 -0.165 0.000 1.213 714 W CA 2.256 59.397 57.345 -0.340 0.000 1.274 714 W CB -0.199 29.012 29.460 -0.416 0.000 1.148 714 W HN 0.192 nan 8.180 nan 0.000 0.498 715 V N 1.195 121.097 119.914 -0.020 0.000 2.667 715 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 715 V C 2.438 178.412 176.094 -0.201 0.000 1.065 715 V CA 2.046 64.286 62.300 -0.101 0.000 1.083 715 V CB -0.867 30.959 31.823 0.005 0.000 0.692 715 V HN 0.116 nan 8.190 nan 0.000 0.468 716 K N 0.029 120.321 120.400 -0.180 0.000 2.032 716 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 716 K C 2.076 178.489 176.600 -0.313 0.000 1.048 716 K CA 1.749 57.913 56.287 -0.206 0.000 0.927 716 K CB -0.177 32.237 32.500 -0.144 0.000 0.712 716 K HN 0.335 nan 8.250 nan 0.000 0.441 717 V N 1.226 120.921 119.914 -0.364 0.000 2.358 717 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 717 V C 2.407 178.181 176.094 -0.534 0.000 1.047 717 V CA 1.343 63.364 62.300 -0.465 0.000 1.035 717 V CB -0.327 31.204 31.823 -0.487 0.000 0.658 717 V HN 0.398 nan 8.190 nan 0.000 0.452 718 M N 0.378 119.640 119.600 -0.565 0.000 2.195 718 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 718 M C 1.347 177.422 176.300 -0.375 0.000 1.066 718 M CA 1.569 56.586 55.300 -0.472 0.000 1.089 718 M CB -1.262 31.091 32.600 -0.412 0.000 1.377 718 M HN 0.383 nan 8.290 nan 0.000 0.411 719 N N -0.261 118.212 118.700 -0.378 0.000 2.214 719 N HA 0.209 4.949 4.740 -0.000 0.000 0.214 719 N C 1.440 176.663 175.510 -0.477 0.000 1.132 719 N CA 0.031 52.862 53.050 -0.365 0.000 0.856 719 N CB 0.283 38.599 38.487 -0.285 0.000 1.020 719 N HN 0.341 nan 8.380 nan 0.000 0.509 720 L N 0.680 121.530 121.223 -0.620 0.000 2.127 720 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 720 L C 1.315 177.545 176.870 -1.067 0.000 1.089 720 L CA 1.388 55.652 54.840 -0.960 0.000 0.757 720 L CB -0.081 41.073 42.059 -1.509 0.000 0.899 720 L HN 0.154 nan 8.230 nan 0.000 0.434 721 D N -1.958 117.943 120.400 -0.830 0.000 2.395 721 D HA -0.058 4.582 4.640 -0.000 0.000 0.213 721 D C 0.823 176.425 176.300 -1.164 0.000 1.110 721 D CA -0.169 53.271 54.000 -0.933 0.000 0.835 721 D CB 0.008 40.647 40.800 -0.269 0.000 0.965 721 D HN -0.045 nan 8.370 nan 0.000 0.505 722 R N 1.179 121.238 120.500 -0.735 0.000 4.154 722 R HA 0.159 4.499 4.340 -0.000 0.000 0.186 722 R C 0.197 176.277 176.300 -0.366 0.000 1.750 722 R CA -0.324 55.499 56.100 -0.462 0.000 1.431 722 R CB -1.285 28.828 30.300 -0.311 0.000 1.383 722 R HN 0.219 nan 8.270 nan 0.000 0.788 723 F N 0.673 120.601 119.950 -0.036 0.000 2.134 723 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 723 F C 2.238 178.022 175.800 -0.028 0.000 1.097 723 F CA 1.309 59.296 58.000 -0.022 0.000 1.264 723 F CB -0.473 38.529 39.000 0.003 0.000 1.001 723 F HN 0.350 nan 8.300 nan 0.000 0.479 724 D N 0.950 121.431 120.400 0.135 0.000 2.239 724 D HA -0.238 4.402 4.640 -0.000 0.000 0.202 724 D C 1.960 178.271 176.300 0.019 0.000 0.993 724 D CA 1.326 55.364 54.000 0.064 0.000 0.874 724 D CB -0.555 40.265 40.800 0.034 0.000 0.922 724 D HN 0.383 nan 8.370 nan 0.000 0.464 725 L N -0.285 120.928 121.223 -0.017 0.000 2.341 725 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 725 L C 1.092 177.948 176.870 -0.024 0.000 1.115 725 L CA 0.205 55.020 54.840 -0.042 0.000 0.820 725 L CB 0.059 42.064 42.059 -0.090 0.000 0.944 725 L HN 0.193 nan 8.230 nan 0.000 0.452 726 L N 0.000 121.223 121.223 -0.001 0.000 2.949 726 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 726 L CA 0.000 54.846 54.840 0.011 0.000 0.813 726 L CB 0.000 42.062 42.059 0.005 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502