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 2py3_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXFGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVGYA DATA SEQUENCE SKGNLREYLR ARRPXXXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTTN 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.871 176.870 0.001 0.000 1.165 468 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 468 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 469 P HA 0.187 nan 4.420 nan 0.000 0.264 469 P C -0.927 176.388 177.300 0.025 0.000 1.183 469 P CA -0.062 63.046 63.100 0.014 0.000 0.763 469 P CB 0.309 32.018 31.700 0.015 0.000 0.807 470 E N 1.209 121.426 120.200 0.027 0.000 2.316 470 E HA 0.221 4.563 4.350 -0.013 0.000 0.275 470 E C -0.511 176.123 176.600 0.057 0.000 1.029 470 E CA -0.544 55.879 56.400 0.039 0.000 0.871 470 E CB 0.478 30.195 29.700 0.029 0.000 1.022 470 E HN 0.219 nan 8.360 nan 0.000 0.418 471 D N 4.088 124.540 120.400 0.087 0.000 2.412 471 D HA 0.215 4.847 4.640 -0.013 0.000 0.276 471 D C -1.963 174.415 176.300 0.130 0.000 1.196 471 D CA -2.647 51.428 54.000 0.125 0.000 0.905 471 D CB 1.246 42.160 40.800 0.189 0.000 1.081 471 D HN 0.164 nan 8.370 nan 0.000 0.502 472 P HA -0.246 nan 4.420 nan 0.000 0.217 472 P C 1.385 178.695 177.300 0.016 0.000 1.158 472 P CA 1.403 64.527 63.100 0.040 0.000 0.887 472 P CB 0.305 32.013 31.700 0.014 0.000 0.792 473 K N -1.517 118.865 120.400 -0.030 0.000 2.089 473 K HA -0.204 4.109 4.320 -0.013 0.000 0.210 473 K C 1.540 177.962 176.600 -0.296 0.000 1.048 473 K CA 1.962 58.129 56.287 -0.199 0.000 0.926 473 K CB -0.534 31.800 32.500 -0.276 0.000 0.714 473 K HN 0.222 nan 8.250 nan 0.000 0.448 474 W N 0.874 122.196 121.300 0.037 0.000 3.107 474 W HA 0.178 4.831 4.660 -0.013 0.000 0.293 474 W C 0.243 176.814 176.519 0.086 0.000 1.239 474 W CA -0.788 56.587 57.345 0.050 0.000 1.653 474 W CB 0.315 29.794 29.460 0.032 0.000 1.068 474 W HN 0.042 nan 8.180 nan 0.000 0.615 475 E N 1.171 121.525 120.200 0.257 0.000 2.452 475 E HA 0.044 4.386 4.350 -0.013 0.000 0.261 475 E C -1.135 175.617 176.600 0.253 0.000 0.987 475 E CA 0.222 56.751 56.400 0.216 0.000 0.926 475 E CB 0.142 29.916 29.700 0.124 0.000 0.934 475 E HN -0.026 nan 8.360 nan 0.000 0.452 476 F N 6.158 126.167 119.950 0.098 0.000 2.547 476 F HA 0.471 4.990 4.527 -0.013 0.000 0.316 476 F C -2.270 173.573 175.800 0.072 0.000 1.121 476 F CA -2.636 55.412 58.000 0.080 0.000 0.911 476 F CB 1.666 40.723 39.000 0.095 0.000 1.179 476 F HN 0.363 nan 8.300 nan 0.000 0.443 477 P HA 0.117 nan 4.420 nan 0.000 0.267 477 P C -0.032 177.090 177.300 -0.296 0.000 1.209 477 P CA 0.080 62.933 63.100 -0.412 0.000 0.763 477 P CB 1.009 32.444 31.700 -0.441 0.000 0.816 478 R N 2.467 122.942 120.500 -0.041 0.000 2.096 478 R HA -0.165 4.167 4.340 -0.013 0.000 0.235 478 R C 1.524 177.852 176.300 0.046 0.000 1.127 478 R CA 2.242 58.394 56.100 0.088 0.000 0.968 478 R CB -0.545 29.823 30.300 0.113 0.000 0.861 478 R HN 0.609 nan 8.270 nan 0.000 0.440 479 D N 0.198 120.584 120.400 -0.023 0.000 2.350 479 D HA -0.130 4.502 4.640 -0.013 0.000 0.216 479 D C 1.133 177.422 176.300 -0.019 0.000 0.968 479 D CA 0.832 54.822 54.000 -0.017 0.000 0.894 479 D CB 0.080 40.859 40.800 -0.035 0.000 0.909 479 D HN -0.051 nan 8.370 nan 0.000 0.520 480 K N -0.436 119.926 120.400 -0.062 0.000 2.374 480 K HA 0.221 4.534 4.320 -0.013 0.000 0.196 480 K C -0.168 176.561 176.600 0.214 0.000 1.023 480 K CA -0.308 55.978 56.287 -0.001 0.000 1.103 480 K CB 0.522 32.898 32.500 -0.206 0.000 0.848 480 K HN 0.242 nan 8.250 nan 0.000 0.528 481 L N 0.967 122.320 121.223 0.216 0.000 2.305 481 L HA 0.303 4.635 4.340 -0.013 0.000 0.284 481 L C -0.914 175.998 176.870 0.071 0.000 1.013 481 L CA 0.112 55.081 54.840 0.215 0.000 0.819 481 L CB 1.850 44.070 42.059 0.269 0.000 1.227 481 L HN -0.140 nan 8.230 nan 0.000 0.417 482 T N 6.310 120.878 114.554 0.024 0.000 2.893 482 T HA 0.454 4.796 4.350 -0.013 0.000 0.324 482 T C 0.080 174.747 174.700 -0.055 0.000 1.082 482 T CA -0.436 61.657 62.100 -0.011 0.000 0.983 482 T CB 0.143 69.008 68.868 -0.005 0.000 1.005 482 T HN 0.405 nan 8.240 nan 0.000 0.475 483 L N 2.575 123.751 121.223 -0.078 0.000 2.514 483 L HA 0.453 4.785 4.340 -0.013 0.000 0.280 483 L C 1.236 178.062 176.870 -0.075 0.000 1.223 483 L CA 0.012 54.787 54.840 -0.107 0.000 0.864 483 L CB 0.100 42.088 42.059 -0.118 0.000 1.118 483 L HN 0.717 nan 8.230 nan 0.000 0.494 484 G N 0.723 109.473 108.800 -0.083 0.000 3.252 484 G HA2 0.593 4.545 3.960 -0.013 0.000 0.181 484 G HA3 0.593 4.545 3.960 -0.013 0.000 0.181 484 G C -0.497 174.370 174.900 -0.055 0.000 1.187 484 G CA -0.118 44.941 45.100 -0.068 0.000 0.886 484 G HN 0.625 nan 8.290 nan 0.000 0.615 485 K N 0.019 120.389 120.400 -0.051 0.000 2.336 485 K HA 0.527 4.839 4.320 -0.013 0.000 0.262 485 K C -2.467 174.119 176.600 -0.025 0.000 0.992 485 K CA -0.719 55.550 56.287 -0.031 0.000 0.927 485 K CB -0.829 31.656 32.500 -0.025 0.000 0.956 485 K HN 0.412 nan 8.250 nan 0.000 0.495 486 P HA 0.449 nan 4.420 nan 0.000 0.277 486 P C -0.588 176.723 177.300 0.017 0.000 1.240 486 P CA -0.499 62.602 63.100 0.002 0.000 0.798 486 P CB 0.671 32.375 31.700 0.007 0.000 0.979 493 G N -0.861 107.943 108.800 0.007 0.000 2.512 493 G HA2 0.550 4.502 3.960 -0.013 0.000 0.186 493 G HA3 0.550 4.502 3.960 -0.013 0.000 0.186 493 G C -1.870 173.041 174.900 0.019 0.000 1.189 493 G CA 0.212 45.323 45.100 0.018 0.000 0.994 493 G HN 0.693 nan 8.290 nan 0.000 0.506 494 Q N -0.526 119.290 119.800 0.028 0.000 2.352 494 Q HA 0.515 4.847 4.340 -0.013 0.000 0.270 494 Q C -1.469 174.546 176.000 0.025 0.000 1.006 494 Q CA -0.459 55.358 55.803 0.024 0.000 0.880 494 Q CB 2.842 31.595 28.738 0.025 0.000 1.392 494 Q HN 0.503 nan 8.270 nan 0.000 0.401 495 V N 2.204 122.131 119.914 0.021 0.000 2.483 495 V HA 0.683 4.795 4.120 -0.013 0.000 0.295 495 V C 0.159 176.259 176.094 0.009 0.000 1.035 495 V CA -0.682 61.629 62.300 0.018 0.000 0.896 495 V CB 1.588 33.428 31.823 0.029 0.000 0.986 495 V HN 0.573 nan 8.190 nan 0.000 0.447 496 V N 2.526 122.432 119.914 -0.013 0.000 2.914 496 V HA 0.676 4.788 4.120 -0.013 0.000 0.314 496 V C -0.278 175.783 176.094 -0.054 0.000 1.084 496 V CA -0.943 61.338 62.300 -0.032 0.000 0.963 496 V CB 1.987 33.778 31.823 -0.054 0.000 1.025 496 V HN 0.874 nan 8.190 nan 0.000 0.432 497 M N 2.694 122.249 119.600 -0.076 0.000 2.202 497 M HA 0.738 5.210 4.480 -0.013 0.000 0.316 497 M C -0.049 176.161 176.300 -0.150 0.000 1.138 497 M CA 0.423 55.632 55.300 -0.151 0.000 1.151 497 M CB 1.276 33.745 32.600 -0.218 0.000 1.422 497 M HN 1.336 nan 8.290 nan 0.000 0.471 498 A N 2.147 124.861 122.820 -0.177 0.000 2.601 498 A HA 0.624 4.936 4.320 -0.013 0.000 0.291 498 A C -1.818 175.686 177.584 -0.132 0.000 1.075 498 A CA -0.830 51.122 52.037 -0.142 0.000 0.671 498 A CB 1.548 20.461 19.000 -0.145 0.000 1.277 498 A HN 0.659 nan 8.150 nan 0.000 0.417 499 E N 0.418 120.566 120.200 -0.087 0.000 2.185 499 E HA 0.585 4.928 4.350 -0.013 0.000 0.261 499 E C -0.766 175.827 176.600 -0.011 0.000 0.879 499 E CA -0.378 55.988 56.400 -0.057 0.000 0.756 499 E CB 1.912 31.588 29.700 -0.040 0.000 1.152 499 E HN 0.926 nan 8.360 nan 0.000 0.416 500 A N 3.175 125.984 122.820 -0.017 0.000 2.273 500 A HA 0.465 4.777 4.320 -0.013 0.000 0.315 500 A C -0.213 177.452 177.584 0.136 0.000 1.256 500 A CA -0.658 51.409 52.037 0.050 0.000 0.851 500 A CB 0.740 19.597 19.000 -0.238 0.000 1.172 500 A HN 0.340 nan 8.150 nan 0.000 0.508 501 V N 2.774 122.838 119.914 0.250 0.000 2.408 501 V HA 0.502 4.614 4.120 -0.013 0.000 0.267 501 V C 1.372 177.606 176.094 0.233 0.000 1.047 501 V CA 1.255 63.659 62.300 0.174 0.000 0.937 501 V CB 0.418 32.305 31.823 0.106 0.000 0.999 501 V HN 1.827 nan 8.190 nan 0.000 0.472 502 G N 4.812 113.708 108.800 0.160 0.000 2.143 502 G HA2 -0.279 3.674 3.960 -0.013 0.000 0.248 502 G HA3 -0.279 3.674 3.960 -0.013 0.000 0.248 502 G C 0.679 175.723 174.900 0.239 0.000 0.991 502 G CA 0.426 45.620 45.100 0.157 0.000 0.689 502 G HN 0.753 nan 8.290 nan 0.000 0.522 503 I N 0.840 121.540 120.570 0.217 0.000 2.361 503 I HA 0.046 4.208 4.170 -0.013 0.000 0.251 503 I C 1.133 177.288 176.117 0.062 0.000 1.133 503 I CA 1.367 62.723 61.300 0.093 0.000 1.413 503 I CB 0.087 37.959 38.000 -0.214 0.000 1.073 503 I HN 0.217 nan 8.210 nan 0.000 0.424 504 D N 0.846 121.273 120.400 0.046 0.000 2.422 504 D HA 0.023 4.655 4.640 -0.013 0.000 0.227 504 D C 1.036 177.358 176.300 0.036 0.000 1.190 504 D CA 0.037 54.053 54.000 0.027 0.000 0.905 504 D CB 0.623 41.433 40.800 0.016 0.000 1.034 504 D HN 0.226 nan 8.370 nan 0.000 0.507 505 K N 1.755 122.174 120.400 0.031 0.000 2.362 505 K HA -0.135 4.177 4.320 -0.013 0.000 0.202 505 K C 0.755 177.362 176.600 0.012 0.000 1.045 505 K CA 0.855 57.156 56.287 0.025 0.000 0.936 505 K CB 0.382 32.886 32.500 0.006 0.000 0.747 505 K HN 0.401 nan 8.250 nan 0.000 0.467 506 D N -0.009 120.395 120.400 0.007 0.000 2.349 506 D HA -0.032 4.600 4.640 -0.013 0.000 0.215 506 D C 0.518 176.822 176.300 0.007 0.000 1.016 506 D CA 0.772 54.774 54.000 0.003 0.000 0.870 506 D CB 0.512 41.311 40.800 -0.002 0.000 0.917 506 D HN 0.158 nan 8.370 nan 0.000 0.524 507 K N 1.044 121.453 120.400 0.014 0.000 2.954 507 K HA 0.362 4.674 4.320 -0.013 0.000 0.171 507 K C -2.121 174.494 176.600 0.026 0.000 1.079 507 K CA -1.101 55.196 56.287 0.017 0.000 0.908 507 K CB 0.681 33.190 32.500 0.015 0.000 1.142 507 K HN -0.165 nan 8.250 nan 0.000 0.613 508 P HA -0.232 nan 4.420 nan 0.000 0.218 508 P C 1.432 178.750 177.300 0.031 0.000 1.150 508 P CA 2.393 65.510 63.100 0.029 0.000 0.841 508 P CB 0.331 32.040 31.700 0.015 0.000 0.784 509 K N -0.536 119.878 120.400 0.024 0.000 2.399 509 K HA 0.130 4.442 4.320 -0.013 0.000 0.204 509 K C 0.564 177.179 176.600 0.025 0.000 1.023 509 K CA 0.029 56.330 56.287 0.022 0.000 1.127 509 K CB -0.530 31.978 32.500 0.013 0.000 0.856 509 K HN 0.238 nan 8.250 nan 0.000 0.514 510 E N 0.569 120.787 120.200 0.030 0.000 2.249 510 E HA 0.566 4.909 4.350 -0.013 0.000 0.280 510 E C -0.834 175.786 176.600 0.033 0.000 1.016 510 E CA -0.562 55.853 56.400 0.026 0.000 0.830 510 E CB 1.481 31.193 29.700 0.021 0.000 1.081 510 E HN 0.412 nan 8.360 nan 0.000 0.395 511 A N 3.892 126.726 122.820 0.023 0.000 2.289 511 A HA 0.424 4.737 4.320 -0.013 0.000 0.298 511 A C -0.730 176.858 177.584 0.006 0.000 1.208 511 A CA -0.564 51.486 52.037 0.021 0.000 0.845 511 A CB 0.743 19.750 19.000 0.012 0.000 1.125 511 A HN 0.393 nan 8.150 nan 0.000 0.517 512 V N 2.803 122.716 119.914 -0.002 0.000 2.448 512 V HA 0.319 4.432 4.120 -0.013 0.000 0.295 512 V C 0.461 176.528 176.094 -0.046 0.000 1.025 512 V CA -0.511 61.779 62.300 -0.018 0.000 0.859 512 V CB 1.728 33.540 31.823 -0.019 0.000 0.988 512 V HN 0.906 nan 8.190 nan 0.000 0.431 513 T N 5.414 119.937 114.554 -0.052 0.000 2.799 513 T HA 0.430 4.772 4.350 -0.013 0.000 0.296 513 T C 0.104 174.753 174.700 -0.085 0.000 0.947 513 T CA 0.050 62.076 62.100 -0.123 0.000 1.141 513 T CB 0.653 69.407 68.868 -0.189 0.000 0.891 513 T HN 0.758 nan 8.240 nan 0.000 0.533 514 V N 0.361 120.203 119.914 -0.120 0.000 3.119 514 V HA 1.049 5.161 4.120 -0.013 0.000 0.311 514 V C -0.660 175.407 176.094 -0.046 0.000 1.259 514 V CA -1.570 60.704 62.300 -0.044 0.000 1.067 514 V CB 1.629 33.398 31.823 -0.089 0.000 1.123 514 V HN 0.908 nan 8.190 nan 0.000 0.463 515 A N 0.138 122.967 122.820 0.015 0.000 2.355 515 A HA 0.901 5.213 4.320 -0.013 0.000 0.317 515 A C -0.975 176.594 177.584 -0.024 0.000 1.094 515 A CA -0.656 51.398 52.037 0.027 0.000 0.764 515 A CB 1.741 20.807 19.000 0.111 0.000 1.230 515 A HN 1.431 nan 8.150 nan 0.000 0.448 516 V N 2.133 122.019 119.914 -0.048 0.000 2.531 516 V HA 0.471 4.584 4.120 -0.013 0.000 0.301 516 V C -0.097 175.984 176.094 -0.021 0.000 1.034 516 V CA -0.717 61.544 62.300 -0.066 0.000 0.865 516 V CB 1.731 33.445 31.823 -0.182 0.000 0.995 516 V HN 0.943 nan 8.190 nan 0.000 0.424 517 K N 6.207 126.620 120.400 0.021 0.000 2.206 517 K HA 0.875 5.187 4.320 -0.013 0.000 0.264 517 K C -0.625 176.035 176.600 0.100 0.000 0.967 517 K CA -0.559 55.755 56.287 0.045 0.000 0.844 517 K CB 1.351 33.873 32.500 0.036 0.000 1.099 517 K HN 0.867 nan 8.250 nan 0.000 0.441 518 M N 2.265 121.929 119.600 0.107 0.000 2.755 518 M HA 0.401 4.873 4.480 -0.013 0.000 0.273 518 M C -1.428 174.924 176.300 0.088 0.000 1.278 518 M CA -1.164 54.231 55.300 0.159 0.000 0.819 518 M CB 1.132 33.912 32.600 0.300 0.000 1.694 518 M HN 0.317 nan 8.290 nan 0.000 0.460 519 L N 1.881 123.146 121.223 0.069 0.000 2.439 519 L HA 0.382 4.714 4.340 -0.013 0.000 0.269 519 L C 0.164 177.058 176.870 0.040 0.000 1.179 519 L CA -0.392 54.470 54.840 0.037 0.000 0.828 519 L CB 0.551 42.619 42.059 0.016 0.000 1.106 519 L HN 0.692 nan 8.230 nan 0.000 0.467 520 K N 0.841 121.256 120.400 0.026 0.000 2.107 520 K HA 0.027 4.339 4.320 -0.013 0.000 0.251 520 K C 0.441 177.053 176.600 0.019 0.000 1.012 520 K CA -0.605 55.697 56.287 0.024 0.000 0.920 520 K CB 0.728 33.238 32.500 0.016 0.000 1.033 520 K HN 0.446 nan 8.250 nan 0.000 0.478 521 D N 1.409 121.821 120.400 0.019 0.000 2.182 521 D HA -0.160 4.472 4.640 -0.013 0.000 0.201 521 D C 0.627 176.932 176.300 0.008 0.000 0.986 521 D CA 1.348 55.357 54.000 0.014 0.000 0.847 521 D CB 0.056 40.864 40.800 0.014 0.000 0.942 521 D HN 0.573 nan 8.370 nan 0.000 0.467 522 D N -0.568 119.836 120.400 0.007 0.000 2.395 522 D HA 0.195 4.827 4.640 -0.013 0.000 0.226 522 D C 0.174 176.475 176.300 0.001 0.000 1.146 522 D CA -0.300 53.703 54.000 0.004 0.000 0.830 522 D CB -0.646 40.156 40.800 0.004 0.000 0.958 522 D HN 0.125 nan 8.370 nan 0.000 0.501 523 A N 0.675 123.496 122.820 0.002 0.000 2.507 523 A HA 0.458 4.770 4.320 -0.013 0.000 0.235 523 A C 0.942 178.523 177.584 -0.005 0.000 1.070 523 A CA 0.160 52.196 52.037 -0.001 0.000 0.768 523 A CB 0.059 19.059 19.000 -0.000 0.000 1.011 523 A HN 0.407 nan 8.150 nan 0.000 0.502 524 T N -1.677 112.872 114.554 -0.008 0.000 2.937 524 T HA 0.408 4.750 4.350 -0.013 0.000 0.283 524 T C 0.937 175.629 174.700 -0.013 0.000 1.012 524 T CA 0.208 62.301 62.100 -0.010 0.000 0.997 524 T CB 1.181 70.042 68.868 -0.012 0.000 1.136 524 T HN 0.739 nan 8.240 nan 0.000 0.551 525 E N 0.196 120.388 120.200 -0.015 0.000 2.051 525 E HA -0.202 4.140 4.350 -0.013 0.000 0.192 525 E C 1.891 178.479 176.600 -0.020 0.000 0.991 525 E CA 1.178 57.568 56.400 -0.017 0.000 0.799 525 E CB -0.118 29.572 29.700 -0.017 0.000 0.748 525 E HN 0.592 nan 8.360 nan 0.000 0.449 526 K N 1.023 121.411 120.400 -0.021 0.000 2.147 526 K HA -0.158 4.154 4.320 -0.013 0.000 0.205 526 K C 1.529 178.114 176.600 -0.025 0.000 1.049 526 K CA 1.816 58.088 56.287 -0.025 0.000 0.936 526 K CB -0.153 32.332 32.500 -0.026 0.000 0.722 526 K HN 0.187 nan 8.250 nan 0.000 0.446 527 D N -0.092 120.296 120.400 -0.020 0.000 2.178 527 D HA -0.144 4.488 4.640 -0.013 0.000 0.202 527 D C 1.721 178.011 176.300 -0.017 0.000 0.974 527 D CA 0.831 54.821 54.000 -0.017 0.000 0.841 527 D CB -0.079 40.714 40.800 -0.011 0.000 0.953 527 D HN 0.175 nan 8.370 nan 0.000 0.478 528 L N 1.043 122.255 121.223 -0.018 0.000 2.044 528 L HA -0.119 4.213 4.340 -0.013 0.000 0.205 528 L C 2.277 179.132 176.870 -0.024 0.000 1.075 528 L CA 1.813 56.641 54.840 -0.020 0.000 0.747 528 L CB -0.840 41.207 42.059 -0.021 0.000 0.903 528 L HN 0.002 nan 8.230 nan 0.000 0.435 529 S N -1.502 114.181 115.700 -0.027 0.000 2.399 529 S HA -0.172 4.290 4.470 -0.013 0.000 0.231 529 S C 1.701 176.280 174.600 -0.035 0.000 1.022 529 S CA 1.111 59.292 58.200 -0.031 0.000 0.983 529 S CB -0.775 62.406 63.200 -0.032 0.000 0.803 529 S HN 0.498 nan 8.310 nan 0.000 0.480 530 D N 1.533 121.913 120.400 -0.034 0.000 2.097 530 D HA -0.006 4.627 4.640 -0.013 0.000 0.197 530 D C 1.882 178.162 176.300 -0.033 0.000 0.984 530 D CA 0.852 54.830 54.000 -0.038 0.000 0.826 530 D CB -0.568 40.209 40.800 -0.037 0.000 0.973 530 D HN 0.346 nan 8.370 nan 0.000 0.460 531 L N 0.587 121.795 121.223 -0.025 0.000 2.046 531 L HA -0.129 4.204 4.340 -0.013 0.000 0.208 531 L C 2.193 179.044 176.870 -0.031 0.000 1.077 531 L CA 1.270 56.099 54.840 -0.020 0.000 0.747 531 L CB -0.467 41.588 42.059 -0.008 0.000 0.896 531 L HN -0.115 nan 8.230 nan 0.000 0.432 532 V N -1.171 118.722 119.914 -0.034 0.000 2.295 532 V HA -0.287 3.825 4.120 -0.013 0.000 0.246 532 V C 2.754 178.815 176.094 -0.055 0.000 1.049 532 V CA 1.877 64.152 62.300 -0.043 0.000 1.024 532 V CB -0.854 30.947 31.823 -0.037 0.000 0.648 532 V HN 0.646 nan 8.190 nan 0.000 0.447 533 S N -0.775 114.895 115.700 -0.050 0.000 2.383 533 S HA -0.288 4.174 4.470 -0.013 0.000 0.229 533 S C 2.066 176.631 174.600 -0.059 0.000 1.030 533 S CA 2.143 60.310 58.200 -0.055 0.000 1.002 533 S CB -0.288 62.881 63.200 -0.052 0.000 0.829 533 S HN 0.714 nan 8.310 nan 0.000 0.467 534 E N 0.240 120.411 120.200 -0.047 0.000 2.058 534 E HA -0.212 4.131 4.350 -0.013 0.000 0.194 534 E C 2.175 178.717 176.600 -0.098 0.000 0.997 534 E CA 1.553 57.934 56.400 -0.032 0.000 0.801 534 E CB -0.309 29.387 29.700 -0.007 0.000 0.746 534 E HN 0.684 nan 8.360 nan 0.000 0.450 535 M N 0.520 120.052 119.600 -0.113 0.000 2.065 535 M HA -0.196 4.276 4.480 -0.013 0.000 0.259 535 M C 1.802 177.960 176.300 -0.238 0.000 1.069 535 M CA 1.679 56.868 55.300 -0.184 0.000 1.110 535 M CB -0.037 32.476 32.600 -0.145 0.000 1.328 535 M HN -0.004 nan 8.290 nan 0.000 0.405 536 E N 0.263 120.363 120.200 -0.167 0.000 2.153 536 E HA -0.228 4.115 4.350 -0.013 0.000 0.194 536 E C 1.820 178.325 176.600 -0.158 0.000 0.988 536 E CA 1.421 57.728 56.400 -0.154 0.000 0.811 536 E CB -0.572 29.073 29.700 -0.092 0.000 0.746 536 E HN 0.531 nan 8.360 nan 0.000 0.466 537 M N -0.160 119.351 119.600 -0.148 0.000 2.175 537 M HA -0.020 4.453 4.480 -0.013 0.000 0.264 537 M C 2.025 178.174 176.300 -0.252 0.000 1.063 537 M CA 1.303 56.518 55.300 -0.141 0.000 1.119 537 M CB -0.148 32.408 32.600 -0.073 0.000 1.377 537 M HN 0.007 nan 8.290 nan 0.000 0.415 538 M N -0.862 118.522 119.600 -0.360 0.000 2.229 538 M HA -0.194 4.278 4.480 -0.013 0.000 0.264 538 M C 1.928 178.001 176.300 -0.379 0.000 1.063 538 M CA 1.446 56.463 55.300 -0.472 0.000 1.114 538 M CB -0.380 31.925 32.600 -0.492 0.000 1.387 538 M HN 0.167 nan 8.290 nan 0.000 0.420 539 K N 0.262 120.415 120.400 -0.411 0.000 2.026 539 K HA -0.136 4.176 4.320 -0.013 0.000 0.208 539 K C 2.050 178.605 176.600 -0.075 0.000 1.048 539 K CA 1.427 57.496 56.287 -0.364 0.000 0.929 539 K CB -0.250 32.011 32.500 -0.399 0.000 0.713 539 K HN 0.344 nan 8.250 nan 0.000 0.439 540 M N 1.132 120.683 119.600 -0.082 0.000 2.086 540 M HA -0.181 4.292 4.480 -0.013 0.000 0.261 540 M C 2.005 178.309 176.300 0.006 0.000 1.067 540 M CA 1.695 56.985 55.300 -0.016 0.000 1.116 540 M CB -0.150 32.432 32.600 -0.030 0.000 1.348 540 M HN 0.111 nan 8.290 nan 0.000 0.407 541 I N 0.702 121.253 120.570 -0.031 0.000 2.248 541 I HA -0.180 3.983 4.170 -0.013 0.000 0.248 541 I C 1.365 177.587 176.117 0.175 0.000 1.107 541 I CA 1.118 62.437 61.300 0.031 0.000 1.373 541 I CB -1.095 36.878 38.000 -0.044 0.000 1.055 541 I HN 0.686 nan 8.210 nan 0.000 0.418 542 G N -0.192 108.691 108.800 0.138 0.000 2.728 542 G HA2 -0.074 3.879 3.960 -0.013 0.000 0.294 542 G HA3 -0.074 3.879 3.960 -0.013 0.000 0.294 542 G C -0.379 174.609 174.900 0.147 0.000 1.342 542 G CA -0.304 44.919 45.100 0.204 0.000 0.866 542 G HN 0.496 nan 8.290 nan 0.000 0.534 543 K N -0.033 120.411 120.400 0.074 0.000 2.110 543 K HA 0.814 5.127 4.320 -0.013 0.000 0.263 543 K C -0.042 176.402 176.600 -0.260 0.000 0.975 543 K CA 0.188 56.445 56.287 -0.049 0.000 0.895 543 K CB 1.488 33.976 32.500 -0.019 0.000 1.060 543 K HN 1.719 nan 8.250 nan 0.000 0.448 544 H N 0.347 119.202 119.070 -0.358 0.000 3.112 544 H HA 0.382 4.930 4.556 -0.012 0.000 0.347 544 H C 0.969 176.159 175.328 -0.230 0.000 1.188 544 H CA 0.300 56.075 56.048 -0.455 0.000 1.240 544 H CB 1.768 31.043 29.762 -0.811 0.000 1.920 544 H HN 0.665 nan 8.280 nan 0.000 0.535 545 K N 2.840 122.913 120.400 -0.544 0.000 2.281 545 K HA -0.125 4.187 4.320 -0.013 0.000 0.203 545 K C 0.810 177.392 176.600 -0.030 0.000 1.046 545 K CA 2.010 58.148 56.287 -0.250 0.000 0.938 545 K CB -0.649 31.671 32.500 -0.299 0.000 0.737 545 K HN 0.692 nan 8.250 nan 0.000 0.458 546 N N -0.683 118.159 118.700 0.235 0.000 2.389 546 N HA 0.346 5.079 4.740 -0.013 0.000 0.260 546 N C -1.094 174.489 175.510 0.123 0.000 1.191 546 N CA -0.143 52.999 53.050 0.154 0.000 0.885 546 N CB 0.560 39.126 38.487 0.131 0.000 1.162 546 N HN 0.355 nan 8.380 nan 0.000 0.512 547 I N 0.823 121.470 120.570 0.128 0.000 2.534 547 I HA 0.260 4.422 4.170 -0.013 0.000 0.288 547 I C -0.617 175.556 176.117 0.093 0.000 1.077 547 I CA -1.145 60.239 61.300 0.140 0.000 1.051 547 I CB 2.044 40.132 38.000 0.148 0.000 1.234 547 I HN -0.034 nan 8.210 nan 0.000 0.425 548 I N 7.846 128.489 120.570 0.123 0.000 2.826 548 I HA -0.099 4.063 4.170 -0.013 0.000 0.295 548 I C 0.209 176.339 176.117 0.022 0.000 1.213 548 I CA 0.503 61.845 61.300 0.069 0.000 1.436 548 I CB 0.138 38.199 38.000 0.101 0.000 1.348 548 I HN 0.604 nan 8.210 nan 0.000 0.570 549 N N 7.364 126.065 118.700 0.002 0.000 2.473 549 N HA 0.221 4.954 4.740 -0.013 0.000 0.291 549 N C -0.884 174.616 175.510 -0.017 0.000 1.083 549 N CA -0.799 52.244 53.050 -0.012 0.000 0.951 549 N CB 1.613 40.107 38.487 0.011 0.000 1.164 549 N HN 0.521 nan 8.380 nan 0.000 0.480 550 L N 1.576 122.771 121.223 -0.046 0.000 2.331 550 L HA 0.259 4.591 4.340 -0.013 0.000 0.278 550 L C 0.561 177.507 176.870 0.127 0.000 1.106 550 L CA 0.003 54.796 54.840 -0.078 0.000 0.824 550 L CB 0.283 42.122 42.059 -0.367 0.000 1.142 550 L HN 0.717 nan 8.230 nan 0.000 0.443 551 L N 4.234 125.518 121.223 0.101 0.000 2.500 551 L HA 0.537 4.870 4.340 -0.013 0.000 0.219 551 L C 0.930 177.927 176.870 0.212 0.000 1.057 551 L CA 0.435 55.355 54.840 0.132 0.000 0.854 551 L CB 0.069 42.115 42.059 -0.021 0.000 1.078 551 L HN 0.827 nan 8.230 nan 0.000 0.480 552 G N -0.615 108.293 108.800 0.179 0.000 2.320 552 G HA2 0.616 4.568 3.960 -0.013 0.000 0.296 552 G HA3 0.616 4.568 3.960 -0.013 0.000 0.296 552 G C -2.202 172.801 174.900 0.172 0.000 1.306 552 G CA 0.091 45.351 45.100 0.267 0.000 0.836 552 G HN 0.079 nan 8.290 nan 0.000 0.517 553 A N -1.349 121.618 122.820 0.245 0.000 2.540 553 A HA 0.592 4.904 4.320 -0.013 0.000 0.297 553 A C -0.798 176.927 177.584 0.234 0.000 1.056 553 A CA -0.333 51.820 52.037 0.192 0.000 0.700 553 A CB 0.916 19.979 19.000 0.105 0.000 1.280 553 A HN 1.618 nan 8.150 nan 0.000 0.398 554 C N 2.848 122.294 119.300 0.244 0.000 2.200 554 C HA 0.547 4.999 4.460 -0.013 0.000 0.328 554 C C 1.739 176.769 174.990 0.066 0.000 1.148 554 C CA 0.373 59.509 59.018 0.196 0.000 1.624 554 C CB -0.809 27.109 27.740 0.297 0.000 2.167 554 C HN 0.948 nan 8.230 nan 0.000 0.484 555 T N -1.149 113.435 114.554 0.050 0.000 3.010 555 T HA 0.121 4.463 4.350 -0.013 0.000 0.257 555 T C 0.373 175.066 174.700 -0.012 0.000 1.020 555 T CA 0.200 62.304 62.100 0.006 0.000 0.938 555 T CB 0.206 69.090 68.868 0.027 0.000 1.049 555 T HN 0.573 nan 8.240 nan 0.000 0.522 556 Q N 1.795 121.594 119.800 -0.003 0.000 2.266 556 Q HA 0.318 4.650 4.340 -0.013 0.000 0.261 556 Q C -0.613 175.372 176.000 -0.026 0.000 0.985 556 Q CA -0.375 55.421 55.803 -0.011 0.000 0.873 556 Q CB 1.115 29.855 28.738 0.003 0.000 1.306 556 Q HN 0.341 nan 8.270 nan 0.000 0.447 557 D N 1.277 121.660 120.400 -0.029 0.000 2.886 557 D HA -0.156 4.476 4.640 -0.013 0.000 0.221 557 D C 0.266 176.537 176.300 -0.049 0.000 1.227 557 D CA 1.727 55.708 54.000 -0.032 0.000 0.746 557 D CB -0.876 39.912 40.800 -0.020 0.000 0.935 557 D HN 0.838 nan 8.370 nan 0.000 0.399 558 G N 0.024 108.777 108.800 -0.078 0.000 2.337 558 G HA2 0.326 4.278 3.960 -0.013 0.000 0.298 558 G HA3 0.326 4.278 3.960 -0.013 0.000 0.298 558 G C -2.974 171.804 174.900 -0.203 0.000 1.335 558 G CA -0.839 44.187 45.100 -0.124 0.000 0.875 558 G HN 0.088 nan 8.290 nan 0.000 0.579 559 P HA 0.400 nan 4.420 nan 0.000 0.269 559 P C -0.250 176.732 177.300 -0.529 0.000 1.209 559 P CA -0.390 62.488 63.100 -0.370 0.000 0.776 559 P CB 1.255 32.736 31.700 -0.365 0.000 0.876 560 L N 3.745 124.796 121.223 -0.287 0.000 2.410 560 L HA 0.175 4.507 4.340 -0.013 0.000 0.273 560 L C -1.000 175.814 176.870 -0.093 0.000 1.144 560 L CA 0.152 54.888 54.840 -0.174 0.000 0.863 560 L CB -0.879 41.142 42.059 -0.065 0.000 1.140 560 L HN 0.177 nan 8.230 nan 0.000 0.463 561 Y N 4.529 124.843 120.300 0.024 0.000 2.326 561 Y HA 0.483 5.025 4.550 -0.013 0.000 0.331 561 Y C -0.311 175.597 175.900 0.014 0.000 0.962 561 Y CA -1.193 56.921 58.100 0.024 0.000 1.167 561 Y CB 1.813 40.302 38.460 0.048 0.000 1.148 561 Y HN 0.266 nan 8.280 nan 0.000 0.463 562 V N 5.998 126.004 119.914 0.153 0.000 2.350 562 V HA 0.384 4.497 4.120 -0.013 0.000 0.276 562 V C 0.061 176.169 176.094 0.024 0.000 1.028 562 V CA -0.683 61.648 62.300 0.052 0.000 0.860 562 V CB 0.818 32.645 31.823 0.006 0.000 0.990 562 V HN 0.551 nan 8.190 nan 0.000 0.453 563 I N 6.632 127.202 120.570 0.000 0.000 2.304 563 I HA 0.546 4.708 4.170 -0.013 0.000 0.291 563 I C 0.020 176.110 176.117 -0.044 0.000 1.018 563 I CA -0.486 60.786 61.300 -0.046 0.000 1.260 563 I CB 1.431 39.362 38.000 -0.115 0.000 1.390 563 I HN 0.527 nan 8.210 nan 0.000 0.475 564 V N 2.595 122.492 119.914 -0.029 0.000 3.126 564 V HA 0.846 4.958 4.120 -0.013 0.000 0.314 564 V C 0.441 176.540 176.094 0.010 0.000 1.138 564 V CA -0.818 61.474 62.300 -0.012 0.000 1.034 564 V CB 1.389 33.211 31.823 -0.001 0.000 1.075 564 V HN 0.734 nan 8.190 nan 0.000 0.442 565 G N 0.230 109.041 108.800 0.018 0.000 2.432 565 G HA2 0.294 4.246 3.960 -0.013 0.000 0.239 565 G HA3 0.294 4.246 3.960 -0.013 0.000 0.239 565 G C -0.864 174.085 174.900 0.083 0.000 1.291 565 G CA 0.076 45.199 45.100 0.039 0.000 0.863 565 G HN 1.088 nan 8.290 nan 0.000 0.560 566 Y N 1.771 122.053 120.300 -0.030 0.000 2.335 566 Y HA 0.476 5.018 4.550 -0.013 0.000 0.331 566 Y C 0.233 176.121 175.900 -0.020 0.000 1.094 566 Y CA -1.159 56.926 58.100 -0.025 0.000 1.253 566 Y CB 1.126 39.570 38.460 -0.027 0.000 1.203 566 Y HN 0.635 nan 8.280 nan 0.000 0.508 567 A N 4.526 126.990 122.820 -0.592 0.000 2.316 567 A HA 0.392 4.704 4.320 -0.013 0.000 0.324 567 A C 0.841 177.916 177.584 -0.847 0.000 1.375 567 A CA -0.041 51.680 52.037 -0.527 0.000 0.882 567 A CB -0.172 18.667 19.000 -0.268 0.000 1.152 567 A HN 0.975 nan 8.150 nan 0.000 0.512 568 S N 2.189 117.389 115.700 -0.833 0.000 2.440 568 S HA -0.121 4.341 4.470 -0.013 0.000 0.238 568 S C 1.122 175.594 174.600 -0.214 0.000 1.010 568 S CA 1.179 59.038 58.200 -0.568 0.000 0.972 568 S CB -0.127 62.963 63.200 -0.184 0.000 0.774 568 S HN 0.581 nan 8.310 nan 0.000 0.501 569 K N 1.586 121.889 120.400 -0.162 0.000 2.374 569 K HA 0.329 4.641 4.320 -0.013 0.000 0.196 569 K C 1.375 177.978 176.600 0.004 0.000 1.023 569 K CA 0.537 56.817 56.287 -0.011 0.000 1.103 569 K CB -0.218 32.317 32.500 0.059 0.000 0.848 569 K HN 0.544 nan 8.250 nan 0.000 0.528 570 G N 2.670 111.425 108.800 -0.075 0.000 2.642 570 G HA2 -0.311 3.641 3.960 -0.013 0.000 0.231 570 G HA3 -0.311 3.641 3.960 -0.013 0.000 0.231 570 G C -0.435 174.438 174.900 -0.045 0.000 1.338 570 G CA -0.179 44.901 45.100 -0.034 0.000 0.883 570 G HN 0.491 nan 8.290 nan 0.000 0.570 571 N N -0.438 118.253 118.700 -0.014 0.000 2.493 571 N HA 0.501 5.233 4.740 -0.013 0.000 0.275 571 N C 1.296 176.801 175.510 -0.007 0.000 1.186 571 N CA -0.074 52.959 53.050 -0.028 0.000 0.978 571 N CB 1.102 39.580 38.487 -0.016 0.000 1.184 571 N HN 0.900 nan 8.380 nan 0.000 0.487 572 L N 0.719 121.916 121.223 -0.044 0.000 2.043 572 L HA -0.104 4.228 4.340 -0.013 0.000 0.212 572 L C 2.439 179.354 176.870 0.075 0.000 1.075 572 L CA 1.789 56.614 54.840 -0.024 0.000 0.752 572 L CB -0.830 41.190 42.059 -0.065 0.000 0.891 572 L HN 0.822 nan 8.230 nan 0.000 0.432 573 R N -0.621 119.914 120.500 0.058 0.000 2.083 573 R HA -0.203 4.129 4.340 -0.013 0.000 0.237 573 R C 2.269 178.619 176.300 0.084 0.000 1.137 573 R CA 2.024 58.172 56.100 0.080 0.000 0.951 573 R CB -0.348 30.003 30.300 0.084 0.000 0.851 573 R HN 0.581 nan 8.270 nan 0.000 0.434 574 E N -0.040 120.208 120.200 0.081 0.000 2.072 574 E HA -0.247 4.096 4.350 -0.013 0.000 0.191 574 E C 1.607 178.264 176.600 0.094 0.000 0.985 574 E CA 1.387 57.831 56.400 0.073 0.000 0.801 574 E CB -1.098 28.639 29.700 0.062 0.000 0.750 574 E HN 0.665 nan 8.360 nan 0.000 0.452 575 Y N 0.818 121.104 120.300 -0.023 0.000 2.128 575 Y HA -0.172 4.370 4.550 -0.013 0.000 0.284 575 Y C 2.259 178.137 175.900 -0.036 0.000 1.154 575 Y CA 2.207 60.288 58.100 -0.032 0.000 1.149 575 Y CB -0.166 38.268 38.460 -0.043 0.000 0.976 575 Y HN 0.196 nan 8.280 nan 0.000 0.505 576 L N -0.295 121.009 121.223 0.134 0.000 2.044 576 L HA -0.173 4.159 4.340 -0.013 0.000 0.205 576 L C 2.567 179.407 176.870 -0.050 0.000 1.075 576 L CA 1.416 56.263 54.840 0.011 0.000 0.747 576 L CB -0.549 41.539 42.059 0.048 0.000 0.903 576 L HN 0.098 nan 8.230 nan 0.000 0.435 577 R N 0.081 120.574 120.500 -0.012 0.000 2.159 577 R HA -0.130 4.202 4.340 -0.013 0.000 0.237 577 R C 2.272 178.547 176.300 -0.042 0.000 1.131 577 R CA 1.178 57.268 56.100 -0.017 0.000 0.982 577 R CB -0.389 29.919 30.300 0.012 0.000 0.868 577 R HN 0.365 nan 8.270 nan 0.000 0.453 578 A N 0.835 123.614 122.820 -0.068 0.000 1.970 578 A HA -0.026 4.286 4.320 -0.013 0.000 0.216 578 A C 1.553 179.060 177.584 -0.128 0.000 1.170 578 A CA 0.669 52.653 52.037 -0.089 0.000 0.645 578 A CB 0.119 19.060 19.000 -0.098 0.000 0.816 578 A HN 0.048 nan 8.150 nan 0.000 0.447 579 R N 0.472 120.863 120.500 -0.181 0.000 2.363 579 R HA 0.165 4.497 4.340 -0.013 0.000 0.236 579 R C -0.160 176.072 176.300 -0.114 0.000 0.966 579 R CA -0.071 55.917 56.100 -0.186 0.000 1.100 579 R CB -0.422 29.705 30.300 -0.288 0.000 1.125 579 R HN 0.465 nan 8.270 nan 0.000 0.514 580 R N 1.679 122.129 120.500 -0.083 0.000 2.543 580 R HA 0.162 4.494 4.340 -0.013 0.000 0.277 580 R C -1.600 174.672 176.300 -0.046 0.000 1.074 580 R CA -1.270 54.796 56.100 -0.058 0.000 1.076 580 R CB -0.170 30.105 30.300 -0.043 0.000 0.993 580 R HN -0.045 nan 8.270 nan 0.000 0.459 596 E N 0.396 120.529 120.200 -0.112 0.000 2.035 596 E HA 0.663 5.005 4.350 -0.013 0.000 0.271 596 E C 0.525 177.066 176.600 -0.098 0.000 0.953 596 E CA -0.047 56.303 56.400 -0.084 0.000 0.777 596 E CB 0.024 29.686 29.700 -0.063 0.000 1.104 596 E HN 1.673 nan 8.360 nan 0.000 0.408 597 Q N 2.688 122.444 119.800 -0.075 0.000 2.748 597 Q HA 0.134 4.467 4.340 -0.013 0.000 0.385 597 Q C 0.568 176.532 176.000 -0.060 0.000 1.156 597 Q CA 0.616 56.380 55.803 -0.066 0.000 1.143 597 Q CB -0.407 28.308 28.738 -0.038 0.000 1.138 597 Q HN 0.732 nan 8.270 nan 0.000 0.445 598 M N 2.885 122.446 119.600 -0.064 0.000 2.216 598 M HA 0.318 4.790 4.480 -0.013 0.000 0.356 598 M C 0.685 176.980 176.300 -0.007 0.000 1.205 598 M CA -0.135 55.139 55.300 -0.044 0.000 1.122 598 M CB 1.010 33.572 32.600 -0.063 0.000 1.571 598 M HN 1.000 nan 8.290 nan 0.000 0.464 599 T N -0.917 113.644 114.554 0.011 0.000 2.934 599 T HA 0.327 4.669 4.350 -0.013 0.000 0.283 599 T C 0.939 175.692 174.700 0.089 0.000 1.005 599 T CA -0.713 61.424 62.100 0.061 0.000 1.041 599 T CB 1.038 69.944 68.868 0.063 0.000 1.042 599 T HN 0.518 nan 8.240 nan 0.000 0.505 600 F N 1.666 121.633 119.950 0.028 0.000 2.120 600 F HA -0.085 4.433 4.527 -0.014 0.000 0.300 600 F C 2.428 178.273 175.800 0.075 0.000 1.095 600 F CA 2.132 60.178 58.000 0.075 0.000 1.249 600 F CB -0.267 38.785 39.000 0.087 0.000 0.995 600 F HN 0.770 nan 8.300 nan 0.000 0.480 601 K N 0.048 120.453 120.400 0.008 0.000 2.097 601 K HA -0.195 4.117 4.320 -0.013 0.000 0.206 601 K C 1.728 178.257 176.600 -0.118 0.000 1.049 601 K CA 1.912 58.148 56.287 -0.085 0.000 0.933 601 K CB -0.359 32.165 32.500 0.041 0.000 0.717 601 K HN 0.254 nan 8.250 nan 0.000 0.442 602 D N 1.163 121.518 120.400 -0.076 0.000 2.097 602 D HA -0.164 4.468 4.640 -0.013 0.000 0.195 602 D C 2.068 178.286 176.300 -0.137 0.000 0.989 602 D CA 1.197 55.159 54.000 -0.064 0.000 0.827 602 D CB -0.249 40.538 40.800 -0.022 0.000 0.966 602 D HN 0.249 nan 8.370 nan 0.000 0.456 603 L N 0.571 121.647 121.223 -0.244 0.000 2.042 603 L HA -0.171 4.161 4.340 -0.013 0.000 0.210 603 L C 2.618 179.243 176.870 -0.408 0.000 1.076 603 L CA 0.756 55.322 54.840 -0.457 0.000 0.749 603 L CB -0.535 41.072 42.059 -0.753 0.000 0.893 603 L HN -0.052 nan 8.230 nan 0.000 0.432 604 V N -1.073 118.651 119.914 -0.316 0.000 2.307 604 V HA -0.278 3.835 4.120 -0.013 0.000 0.245 604 V C 2.706 178.795 176.094 -0.008 0.000 1.045 604 V CA 1.946 64.176 62.300 -0.118 0.000 1.024 604 V CB -0.329 31.351 31.823 -0.239 0.000 0.651 604 V HN 0.464 nan 8.190 nan 0.000 0.449 605 S N -0.975 114.703 115.700 -0.036 0.000 2.359 605 S HA -0.299 4.163 4.470 -0.013 0.000 0.224 605 S C 2.166 176.816 174.600 0.083 0.000 1.035 605 S CA 2.126 60.360 58.200 0.057 0.000 1.018 605 S CB -0.724 62.487 63.200 0.017 0.000 0.876 605 S HN 0.717 nan 8.310 nan 0.000 0.448 606 C N 1.084 120.376 119.300 -0.012 0.000 2.413 606 C HA -0.075 4.377 4.460 -0.013 0.000 0.276 606 C C 2.802 177.798 174.990 0.011 0.000 1.236 606 C CA 1.950 60.945 59.018 -0.037 0.000 1.735 606 C CB -1.886 25.788 27.740 -0.111 0.000 2.031 606 C HN 0.706 nan 8.230 nan 0.000 0.474 607 T N -0.603 113.970 114.554 0.032 0.000 2.708 607 T HA -0.182 4.160 4.350 -0.013 0.000 0.266 607 T C 1.514 176.390 174.700 0.294 0.000 1.037 607 T CA 1.976 64.166 62.100 0.150 0.000 1.146 607 T CB -0.670 68.322 68.868 0.207 0.000 0.865 607 T HN 0.739 nan 8.240 nan 0.000 0.435 608 Y N 2.104 122.482 120.300 0.129 0.000 2.165 608 Y HA -0.202 4.339 4.550 -0.015 0.000 0.286 608 Y C 2.471 178.436 175.900 0.107 0.000 1.155 608 Y CA 1.382 59.553 58.100 0.117 0.000 1.164 608 Y CB -0.519 37.980 38.460 0.064 0.000 0.978 608 Y HN 0.269 nan 8.280 nan 0.000 0.513 609 Q N -0.183 119.589 119.800 -0.047 0.000 2.084 609 Q HA -0.166 4.167 4.340 -0.013 0.000 0.202 609 Q C 2.328 178.280 176.000 -0.080 0.000 0.978 609 Q CA 1.910 57.637 55.803 -0.127 0.000 0.844 609 Q CB -0.255 28.474 28.738 -0.015 0.000 0.898 609 Q HN 0.506 nan 8.270 nan 0.000 0.426 610 L N 0.107 121.351 121.223 0.036 0.000 2.093 610 L HA -0.156 4.176 4.340 -0.013 0.000 0.208 610 L C 2.517 179.455 176.870 0.113 0.000 1.085 610 L CA 0.859 55.769 54.840 0.116 0.000 0.755 610 L CB -0.583 41.595 42.059 0.199 0.000 0.904 610 L HN 0.213 nan 8.230 nan 0.000 0.435 611 A N -0.041 122.846 122.820 0.111 0.000 1.902 611 A HA -0.192 4.120 4.320 -0.013 0.000 0.217 611 A C 2.408 179.828 177.584 -0.275 0.000 1.181 611 A CA 1.317 53.215 52.037 -0.231 0.000 0.623 611 A CB -0.436 18.476 19.000 -0.147 0.000 0.818 611 A HN 0.263 nan 8.150 nan 0.000 0.443 612 R N -0.845 119.484 120.500 -0.286 0.000 2.091 612 R HA -0.140 4.192 4.340 -0.013 0.000 0.238 612 R C 2.379 178.498 176.300 -0.302 0.000 1.136 612 R CA 1.394 57.340 56.100 -0.257 0.000 0.959 612 R CB -0.986 29.149 30.300 -0.275 0.000 0.856 612 R HN 0.554 nan 8.270 nan 0.000 0.437 613 G N 0.691 109.313 108.800 -0.296 0.000 2.402 613 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.216 613 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.216 613 G C 1.433 176.131 174.900 -0.337 0.000 1.162 613 G CA 0.315 45.177 45.100 -0.396 0.000 0.777 613 G HN 0.083 nan 8.290 nan 0.000 0.539 614 M N 0.593 119.932 119.600 -0.435 0.000 2.229 614 M HA 0.046 4.519 4.480 -0.013 0.000 0.264 614 M C 2.223 178.109 176.300 -0.689 0.000 1.063 614 M CA 0.913 55.762 55.300 -0.751 0.000 1.114 614 M CB -0.913 30.752 32.600 -1.559 0.000 1.387 614 M HN 0.502 nan 8.290 nan 0.000 0.420 615 E N -0.419 119.508 120.200 -0.454 0.000 2.051 615 E HA -0.265 4.077 4.350 -0.013 0.000 0.192 615 E C 2.091 178.597 176.600 -0.157 0.000 0.991 615 E CA 1.409 57.702 56.400 -0.179 0.000 0.799 615 E CB -0.303 29.349 29.700 -0.079 0.000 0.748 615 E HN 0.503 nan 8.360 nan 0.000 0.449 616 Y N 0.624 120.751 120.300 -0.288 0.000 2.181 616 Y HA -0.207 4.336 4.550 -0.012 0.000 0.288 616 Y C 2.108 177.911 175.900 -0.162 0.000 1.146 616 Y CA 1.430 59.394 58.100 -0.226 0.000 1.164 616 Y CB -0.289 37.930 38.460 -0.401 0.000 0.982 616 Y HN 0.159 nan 8.280 nan 0.000 0.515 617 L N 0.769 121.914 121.223 -0.130 0.000 2.012 617 L HA -0.150 4.182 4.340 -0.013 0.000 0.210 617 L C 2.541 179.327 176.870 -0.141 0.000 1.073 617 L CA 2.188 56.983 54.840 -0.075 0.000 0.748 617 L CB -1.437 40.647 42.059 0.041 0.000 0.891 617 L HN 0.329 nan 8.230 nan 0.000 0.431 618 A N -1.246 121.452 122.820 -0.205 0.000 1.933 618 A HA -0.207 4.105 4.320 -0.013 0.000 0.218 618 A C 2.434 179.783 177.584 -0.391 0.000 1.175 618 A CA 1.898 53.691 52.037 -0.407 0.000 0.628 618 A CB -1.015 17.747 19.000 -0.398 0.000 0.814 618 A HN 0.640 nan 8.150 nan 0.000 0.444 619 S N -1.183 114.335 115.700 -0.304 0.000 2.474 619 S HA -0.096 4.366 4.470 -0.013 0.000 0.235 619 S C 1.390 175.842 174.600 -0.248 0.000 0.997 619 S CA 1.053 59.102 58.200 -0.253 0.000 0.949 619 S CB -0.173 62.882 63.200 -0.242 0.000 0.766 619 S HN 0.515 nan 8.310 nan 0.000 0.517 620 Q N 0.935 120.555 119.800 -0.300 0.000 2.280 620 Q HA 0.280 4.612 4.340 -0.013 0.000 0.202 620 Q C -0.109 175.863 176.000 -0.047 0.000 0.903 620 Q CA 0.101 55.778 55.803 -0.210 0.000 0.948 620 Q CB -0.118 28.448 28.738 -0.288 0.000 1.058 620 Q HN 0.689 nan 8.270 nan 0.000 0.493 621 K N -0.727 119.687 120.400 0.022 0.000 3.230 621 K HA -0.179 4.133 4.320 -0.013 0.000 0.285 621 K C -0.238 176.494 176.600 0.221 0.000 1.196 621 K CA 0.657 57.055 56.287 0.185 0.000 0.838 621 K CB -2.255 30.312 32.500 0.111 0.000 1.262 621 K HN 0.359 nan 8.250 nan 0.000 0.492 622 C N 1.454 120.890 119.300 0.228 0.000 2.329 622 C HA 0.671 5.124 4.460 -0.013 0.000 0.329 622 C C 0.313 175.483 174.990 0.299 0.000 1.275 622 C CA -0.995 58.145 59.018 0.204 0.000 1.726 622 C CB -0.141 27.691 27.740 0.154 0.000 2.291 622 C HN 0.353 nan 8.230 nan 0.000 0.514 623 I N 5.152 125.845 120.570 0.205 0.000 2.339 623 I HA 0.336 4.499 4.170 -0.013 0.000 0.290 623 I C 1.195 177.386 176.117 0.123 0.000 0.994 623 I CA -0.400 61.039 61.300 0.232 0.000 1.191 623 I CB 0.834 38.943 38.000 0.181 0.000 1.343 623 I HN 0.788 nan 8.210 nan 0.000 0.458 624 H N 7.121 126.242 119.070 0.085 0.000 2.299 624 H HA -0.026 4.522 4.556 -0.013 0.000 0.302 624 H C 1.028 176.271 175.328 -0.141 0.000 1.078 624 H CA 2.180 58.194 56.048 -0.058 0.000 1.323 624 H CB 0.378 30.078 29.762 -0.103 0.000 1.381 624 H HN 0.818 nan 8.280 nan 0.000 0.498 625 R N -0.876 119.669 120.500 0.076 0.000 3.884 625 R HA -0.188 4.145 4.340 -0.013 0.000 0.464 625 R C -0.296 176.059 176.300 0.093 0.000 0.963 625 R CA 1.316 57.317 56.100 -0.166 0.000 1.408 625 R CB -1.454 28.500 30.300 -0.577 0.000 2.054 625 R HN 0.330 nan 8.270 nan 0.000 0.522 626 D N 0.111 120.690 120.400 0.297 0.000 2.908 626 D HA 0.175 4.807 4.640 -0.013 0.000 0.361 626 D C -1.106 175.257 176.300 0.105 0.000 1.416 626 D CA -0.428 53.672 54.000 0.168 0.000 0.796 626 D CB 0.391 41.210 40.800 0.031 0.000 1.185 626 D HN -0.001 nan 8.370 nan 0.000 0.451 627 L N 1.595 122.850 121.223 0.054 0.000 2.410 627 L HA 0.671 5.004 4.340 -0.013 0.000 0.273 627 L C -0.291 176.535 176.870 -0.072 0.000 1.144 627 L CA 0.241 54.991 54.840 -0.151 0.000 0.863 627 L CB 0.571 42.637 42.059 0.012 0.000 1.140 627 L HN 0.253 nan 8.230 nan 0.000 0.463 628 A N 3.611 126.332 122.820 -0.164 0.000 2.569 628 A HA 0.628 4.941 4.320 -0.013 0.000 0.292 628 A C 0.431 177.968 177.584 -0.078 0.000 1.032 628 A CA -0.131 51.809 52.037 -0.162 0.000 0.669 628 A CB -0.006 18.508 19.000 -0.810 0.000 1.290 628 A HN 0.986 nan 8.150 nan 0.000 0.422 629 A N 0.896 123.752 122.820 0.060 0.000 1.948 629 A HA -0.185 4.127 4.320 -0.013 0.000 0.220 629 A C 1.899 179.469 177.584 -0.023 0.000 1.177 629 A CA 2.221 54.275 52.037 0.029 0.000 0.636 629 A CB -0.662 18.399 19.000 0.102 0.000 0.815 629 A HN 1.257 nan 8.150 nan 0.000 0.449 630 R N -0.496 119.975 120.500 -0.049 0.000 2.285 630 R HA 0.005 4.338 4.340 -0.013 0.000 0.213 630 R C 0.665 176.913 176.300 -0.087 0.000 1.068 630 R CA 1.632 57.693 56.100 -0.064 0.000 1.004 630 R CB -0.650 29.593 30.300 -0.095 0.000 0.873 630 R HN 0.610 nan 8.270 nan 0.000 0.467 631 N N 0.303 118.933 118.700 -0.117 0.000 2.275 631 N HA 0.147 4.880 4.740 -0.013 0.000 0.236 631 N C -1.324 174.124 175.510 -0.104 0.000 1.154 631 N CA -0.361 52.624 53.050 -0.108 0.000 0.866 631 N CB 1.325 39.733 38.487 -0.131 0.000 1.093 631 N HN -0.079 nan 8.380 nan 0.000 0.515 632 V N 1.906 121.766 119.914 -0.090 0.000 2.495 632 V HA 0.440 4.552 4.120 -0.013 0.000 0.298 632 V C -0.226 175.815 176.094 -0.088 0.000 1.031 632 V CA -0.664 61.582 62.300 -0.090 0.000 0.871 632 V CB 2.127 33.891 31.823 -0.098 0.000 0.988 632 V HN 0.101 nan 8.190 nan 0.000 0.432 633 L N 4.580 125.750 121.223 -0.088 0.000 2.334 633 L HA 0.728 5.060 4.340 -0.013 0.000 0.273 633 L C -0.797 175.974 176.870 -0.166 0.000 1.013 633 L CA -0.970 53.804 54.840 -0.109 0.000 0.816 633 L CB 2.148 44.159 42.059 -0.080 0.000 1.278 633 L HN 0.329 nan 8.230 nan 0.000 0.431 634 V N 0.151 119.935 119.914 -0.218 0.000 2.409 634 V HA 0.333 4.445 4.120 -0.013 0.000 0.291 634 V C 0.433 176.392 176.094 -0.226 0.000 1.020 634 V CA -0.698 61.424 62.300 -0.297 0.000 0.848 634 V CB 1.470 32.952 31.823 -0.568 0.000 0.990 634 V HN 0.930 nan 8.190 nan 0.000 0.430 635 T N 0.629 115.072 114.554 -0.184 0.000 2.732 635 T HA 0.199 4.542 4.350 -0.013 0.000 0.287 635 T C 1.139 175.770 174.700 -0.115 0.000 0.993 635 T CA 0.232 62.239 62.100 -0.156 0.000 0.966 635 T CB 1.007 69.809 68.868 -0.110 0.000 1.047 635 T HN 0.645 nan 8.240 nan 0.000 0.527 636 E N 0.643 120.790 120.200 -0.089 0.000 2.130 636 E HA -0.182 4.161 4.350 -0.013 0.000 0.196 636 E C 1.377 177.968 176.600 -0.016 0.000 0.998 636 E CA 1.527 57.904 56.400 -0.038 0.000 0.806 636 E CB -0.391 29.300 29.700 -0.016 0.000 0.738 636 E HN 0.615 nan 8.360 nan 0.000 0.459 637 N N 1.060 119.744 118.700 -0.027 0.000 2.322 637 N HA 0.022 4.754 4.740 -0.013 0.000 0.216 637 N C -0.638 174.859 175.510 -0.021 0.000 1.144 637 N CA 0.356 53.397 53.050 -0.015 0.000 0.830 637 N CB 0.103 38.581 38.487 -0.016 0.000 1.034 637 N HN 0.198 nan 8.380 nan 0.000 0.484 638 N N -0.169 118.508 118.700 -0.039 0.000 2.758 638 N HA -0.142 4.590 4.740 -0.013 0.000 0.248 638 N C -0.780 174.667 175.510 -0.105 0.000 1.076 638 N CA 0.373 53.377 53.050 -0.076 0.000 0.696 638 N CB -1.617 36.877 38.487 0.013 0.000 0.979 638 N HN 0.010 nan 8.380 nan 0.000 0.550 639 V N 1.336 121.187 119.914 -0.106 0.000 2.439 639 V HA 0.320 4.432 4.120 -0.013 0.000 0.282 639 V C 0.960 176.982 176.094 -0.120 0.000 1.039 639 V CA -0.503 61.744 62.300 -0.088 0.000 0.913 639 V CB 1.641 33.425 31.823 -0.065 0.000 0.983 639 V HN 0.122 nan 8.190 nan 0.000 0.460 640 M N 4.798 124.339 119.600 -0.100 0.000 2.185 640 M HA 0.409 4.881 4.480 -0.013 0.000 0.357 640 M C -0.253 176.009 176.300 -0.063 0.000 1.260 640 M CA 0.217 55.453 55.300 -0.106 0.000 1.124 640 M CB 0.210 32.761 32.600 -0.083 0.000 1.600 640 M HN 0.523 nan 8.290 nan 0.000 0.467 641 K N 3.659 124.019 120.400 -0.066 0.000 2.640 641 K HA 0.513 4.825 4.320 -0.013 0.000 0.245 641 K C -0.868 175.730 176.600 -0.003 0.000 0.962 641 K CA -0.430 55.846 56.287 -0.018 0.000 0.896 641 K CB 1.821 34.309 32.500 -0.019 0.000 1.147 641 K HN 0.611 nan 8.250 nan 0.000 0.445 642 I N 3.077 123.660 120.570 0.022 0.000 2.668 642 I HA -0.003 4.159 4.170 -0.013 0.000 0.285 642 I C 0.574 176.755 176.117 0.108 0.000 1.168 642 I CA 0.469 61.765 61.300 -0.007 0.000 1.424 642 I CB 0.528 38.521 38.000 -0.012 0.000 1.377 642 I HN 0.685 nan 8.210 nan 0.000 0.560 643 A N 4.544 127.377 122.820 0.021 0.000 2.539 643 A HA 0.540 4.852 4.320 -0.013 0.000 0.272 643 A C -0.246 177.356 177.584 0.030 0.000 1.286 643 A CA -0.458 51.655 52.037 0.128 0.000 0.792 643 A CB 0.738 19.789 19.000 0.085 0.000 1.355 643 A HN 0.684 nan 8.150 nan 0.000 0.472 644 D N -1.606 118.854 120.400 0.101 0.000 3.205 644 D HA -0.158 4.474 4.640 -0.013 0.000 0.227 644 D C -0.755 175.465 176.300 -0.133 0.000 1.171 644 D CA 0.594 54.612 54.000 0.029 0.000 0.929 644 D CB -1.226 39.565 40.800 -0.015 0.000 0.900 644 D HN 0.394 nan 8.370 nan 0.000 0.404 645 F N 0.252 120.133 119.950 -0.115 0.000 2.696 645 F HA 0.332 4.850 4.527 -0.014 0.000 0.296 645 F C 2.289 177.959 175.800 -0.217 0.000 1.181 645 F CA 0.257 58.103 58.000 -0.255 0.000 1.411 645 F CB 0.298 39.194 39.000 -0.174 0.000 1.014 645 F HN 0.358 nan 8.300 nan 0.000 0.512 646 G N -0.306 108.453 108.800 -0.068 0.000 2.535 646 G HA2 -0.118 3.834 3.960 -0.013 0.000 0.218 646 G HA3 -0.118 3.834 3.960 -0.013 0.000 0.218 646 G C 1.333 176.171 174.900 -0.105 0.000 1.122 646 G CA 0.638 45.699 45.100 -0.065 0.000 0.769 646 G HN 0.466 nan 8.290 nan 0.000 0.549 647 L N -0.405 120.713 121.223 -0.176 0.000 2.920 647 L HA 0.411 4.743 4.340 -0.013 0.000 0.257 647 L C 1.499 178.239 176.870 -0.218 0.000 1.150 647 L CA -0.387 54.343 54.840 -0.182 0.000 0.959 647 L CB 0.412 42.363 42.059 -0.181 0.000 1.321 647 L HN 0.137 nan 8.230 nan 0.000 0.555 648 A N 1.208 123.885 122.820 -0.238 0.000 2.520 648 A HA 0.490 4.803 4.320 -0.013 0.000 0.235 648 A C 0.156 177.686 177.584 -0.090 0.000 1.065 648 A CA 0.579 52.514 52.037 -0.170 0.000 0.764 648 A CB 0.257 19.241 19.000 -0.025 0.000 1.002 648 A HN 0.381 nan 8.150 nan 0.000 0.502 649 R N -0.141 120.318 120.500 -0.070 0.000 2.734 649 R HA 0.251 4.583 4.340 -0.013 0.000 0.271 649 R C -1.273 175.018 176.300 -0.015 0.000 1.021 649 R CA -0.845 55.221 56.100 -0.056 0.000 0.893 649 R CB 1.457 31.697 30.300 -0.100 0.000 1.244 649 R HN 0.928 nan 8.270 nan 0.000 0.464 650 D N 1.257 121.650 120.400 -0.013 0.000 2.382 650 D HA -0.022 4.610 4.640 -0.013 0.000 0.245 650 D C 0.994 177.300 176.300 0.010 0.000 1.120 650 D CA -0.075 53.933 54.000 0.014 0.000 0.890 650 D CB 1.153 41.958 40.800 0.007 0.000 1.201 650 D HN 0.381 nan 8.370 nan 0.000 0.433 651 I N 3.811 124.401 120.570 0.034 0.000 2.315 651 I HA -0.279 3.883 4.170 -0.013 0.000 0.251 651 I C 1.512 177.658 176.117 0.049 0.000 1.125 651 I CA 1.384 62.691 61.300 0.012 0.000 1.392 651 I CB -0.271 37.725 38.000 -0.006 0.000 1.065 651 I HN 0.404 nan 8.210 nan 0.000 0.424 652 N N 0.327 119.059 118.700 0.054 0.000 2.422 652 N HA -0.048 4.684 4.740 -0.013 0.000 0.181 652 N C 0.564 176.068 175.510 -0.009 0.000 1.080 652 N CA 0.236 53.340 53.050 0.090 0.000 0.893 652 N CB -0.416 38.124 38.487 0.088 0.000 0.973 652 N HN 0.325 nan 8.380 nan 0.000 0.456 653 N N 1.528 120.191 118.700 -0.062 0.000 3.331 653 N HA 0.107 4.839 4.740 -0.013 0.000 0.303 653 N C -1.259 174.125 175.510 -0.211 0.000 1.326 653 N CA 0.056 53.032 53.050 -0.123 0.000 1.207 653 N CB -0.282 38.157 38.487 -0.080 0.000 1.477 653 N HN -0.023 nan 8.380 nan 0.000 0.541 654 I N 0.551 120.879 120.570 -0.403 0.000 2.499 654 I HA 0.153 4.315 4.170 -0.013 0.000 0.288 654 I C -0.263 175.356 176.117 -0.830 0.000 1.048 654 I CA -0.782 60.213 61.300 -0.508 0.000 1.062 654 I CB 1.805 39.563 38.000 -0.404 0.000 1.238 654 I HN 0.082 nan 8.210 nan 0.000 0.426 655 D N 6.256 126.379 120.400 -0.463 0.000 2.551 655 D HA 0.129 4.761 4.640 -0.013 0.000 0.223 655 D C -0.383 175.747 176.300 -0.284 0.000 1.144 655 D CA -0.038 53.756 54.000 -0.343 0.000 1.025 655 D CB -0.339 40.363 40.800 -0.164 0.000 1.085 655 D HN 0.095 nan 8.370 nan 0.000 0.506 656 Y N 1.789 121.990 120.300 -0.165 0.000 2.881 656 Y HA -0.073 4.470 4.550 -0.012 0.000 0.335 656 Y C 1.034 176.763 175.900 -0.286 0.000 1.263 656 Y CA 0.292 58.154 58.100 -0.397 0.000 1.572 656 Y CB -0.452 37.660 38.460 -0.580 0.000 1.237 656 Y HN 0.382 nan 8.280 nan 0.000 0.568 657 Y N -1.354 119.049 120.300 0.171 0.000 4.916 657 Y HA -0.358 4.183 4.550 -0.015 0.000 0.247 657 Y C 1.087 177.026 175.900 0.064 0.000 0.962 657 Y CA 0.670 58.833 58.100 0.104 0.000 1.933 657 Y CB -1.172 37.347 38.460 0.098 0.000 1.451 657 Y HN 0.464 nan 8.280 nan 0.000 0.539 658 K N 2.395 122.875 120.400 0.134 0.000 2.270 658 K HA 0.484 4.796 4.320 -0.013 0.000 0.276 658 K C 0.958 177.593 176.600 0.059 0.000 1.023 658 K CA 0.808 57.141 56.287 0.078 0.000 0.955 658 K CB 1.168 33.681 32.500 0.022 0.000 0.975 658 K HN 0.155 nan 8.250 nan 0.000 0.471 659 K N 1.346 121.774 120.400 0.047 0.000 2.362 659 K HA -0.073 4.239 4.320 -0.013 0.000 0.200 659 K C 1.483 178.085 176.600 0.003 0.000 1.046 659 K CA 1.963 58.267 56.287 0.029 0.000 0.952 659 K CB -0.994 31.519 32.500 0.023 0.000 0.753 659 K HN 0.879 nan 8.250 nan 0.000 0.466 660 T N -2.838 111.713 114.554 -0.004 0.000 3.107 660 T HA 0.091 4.433 4.350 -0.013 0.000 0.249 660 T C 0.869 175.550 174.700 -0.031 0.000 1.096 660 T CA 0.310 62.397 62.100 -0.021 0.000 1.012 660 T CB -0.200 68.655 68.868 -0.023 0.000 0.977 660 T HN 0.237 nan 8.240 nan 0.000 0.527 661 T N 4.010 118.549 114.554 -0.026 0.000 2.901 661 T HA 0.233 4.575 4.350 -0.013 0.000 0.301 661 T C 0.454 175.138 174.700 -0.027 0.000 1.012 661 T CA -0.315 61.763 62.100 -0.037 0.000 1.135 661 T CB 0.270 69.115 68.868 -0.038 0.000 0.936 661 T HN 0.397 nan 8.240 nan 0.000 0.539 662 N N 0.873 119.552 118.700 -0.035 0.000 2.782 662 N HA -0.154 4.578 4.740 -0.013 0.000 0.251 662 N C 1.213 176.700 175.510 -0.038 0.000 1.101 662 N CA 1.008 54.046 53.050 -0.021 0.000 0.764 662 N CB -1.383 37.132 38.487 0.047 0.000 1.122 662 N HN 0.874 nan 8.380 nan 0.000 0.561 663 G N -0.423 108.347 108.800 -0.050 0.000 2.598 663 G HA2 -0.149 3.803 3.960 -0.013 0.000 0.215 663 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.215 663 G C 1.258 176.128 174.900 -0.050 0.000 1.131 663 G CA 0.280 45.345 45.100 -0.058 0.000 0.785 663 G HN 0.390 nan 8.290 nan 0.000 0.539 664 R N -0.324 120.149 120.500 -0.045 0.000 2.586 664 R HA 0.318 4.650 4.340 -0.013 0.000 0.336 664 R C -0.401 175.883 176.300 -0.026 0.000 1.060 664 R CA -0.237 55.841 56.100 -0.038 0.000 1.079 664 R CB 0.353 30.625 30.300 -0.046 0.000 1.317 664 R HN 0.230 nan 8.270 nan 0.000 0.568 665 L N 1.837 123.056 121.223 -0.006 0.000 2.289 665 L HA 0.437 4.769 4.340 -0.013 0.000 0.285 665 L C -2.191 174.731 176.870 0.086 0.000 1.049 665 L CA -2.395 52.468 54.840 0.038 0.000 0.804 665 L CB 0.883 42.990 42.059 0.081 0.000 1.195 665 L HN -0.302 nan 8.230 nan 0.000 0.428 666 P HA -0.038 nan 4.420 nan 0.000 0.260 666 P C 1.047 178.548 177.300 0.334 0.000 1.185 666 P CA -0.021 63.206 63.100 0.211 0.000 0.763 666 P CB 0.763 32.568 31.700 0.174 0.000 0.776 667 V N 4.699 124.760 119.914 0.246 0.000 2.324 667 V HA -0.282 3.830 4.120 -0.013 0.000 0.250 667 V C 1.904 178.191 176.094 0.321 0.000 1.060 667 V CA 1.839 64.280 62.300 0.235 0.000 1.042 667 V CB -0.771 31.115 31.823 0.106 0.000 0.650 667 V HN 0.624 nan 8.190 nan 0.000 0.450 668 K N -1.605 118.986 120.400 0.319 0.000 2.504 668 K HA -0.101 4.211 4.320 -0.013 0.000 0.195 668 K C 1.422 178.071 176.600 0.082 0.000 1.036 668 K CA 0.833 57.180 56.287 0.100 0.000 0.984 668 K CB -0.053 32.367 32.500 -0.134 0.000 0.788 668 K HN 0.598 nan 8.250 nan 0.000 0.488 669 W N 0.200 121.677 121.300 0.296 0.000 2.870 669 W HA 0.260 4.911 4.660 -0.014 0.000 0.358 669 W C 0.254 177.024 176.519 0.418 0.000 1.043 669 W CA -0.646 56.917 57.345 0.363 0.000 1.692 669 W CB 0.343 29.969 29.460 0.276 0.000 1.100 669 W HN -0.019 nan 8.180 nan 0.000 0.557 670 M N 1.638 121.529 119.600 0.486 0.000 2.180 670 M HA 0.513 4.985 4.480 -0.013 0.000 0.358 670 M C 0.412 176.593 176.300 -0.198 0.000 1.233 670 M CA 0.064 55.527 55.300 0.272 0.000 1.114 670 M CB 1.057 33.825 32.600 0.279 0.000 1.594 670 M HN -0.128 nan 8.290 nan 0.000 0.467 671 A N 7.004 129.564 122.820 -0.434 0.000 2.477 671 A HA 0.312 4.625 4.320 -0.013 0.000 0.246 671 A C -2.080 175.043 177.584 -0.769 0.000 1.078 671 A CA -1.213 50.150 52.037 -1.123 0.000 0.770 671 A CB -0.459 18.220 19.000 -0.535 0.000 1.011 671 A HN 0.765 nan 8.150 nan 0.000 0.494 672 P HA -0.268 nan 4.420 nan 0.000 0.216 672 P C 1.460 178.643 177.300 -0.196 0.000 1.157 672 P CA 1.847 64.597 63.100 -0.584 0.000 0.880 672 P CB 0.084 31.548 31.700 -0.395 0.000 0.791 673 E N 0.178 120.312 120.200 -0.109 0.000 2.209 673 E HA -0.193 4.149 4.350 -0.013 0.000 0.196 673 E C 1.862 178.461 176.600 -0.001 0.000 0.993 673 E CA 1.713 58.131 56.400 0.029 0.000 0.819 673 E CB -1.218 28.488 29.700 0.009 0.000 0.745 673 E HN 0.166 nan 8.360 nan 0.000 0.477 674 A N 0.809 123.585 122.820 -0.073 0.000 2.024 674 A HA -0.088 4.224 4.320 -0.013 0.000 0.220 674 A C 2.123 179.700 177.584 -0.011 0.000 1.164 674 A CA 1.346 53.387 52.037 0.007 0.000 0.643 674 A CB -0.310 18.737 19.000 0.078 0.000 0.806 674 A HN 0.286 nan 8.150 nan 0.000 0.451 675 L N -2.857 118.299 121.223 -0.112 0.000 2.362 675 L HA 0.318 4.651 4.340 -0.013 0.000 0.204 675 L C 1.847 178.627 176.870 -0.149 0.000 1.060 675 L CA 1.132 55.825 54.840 -0.246 0.000 0.827 675 L CB -0.483 41.210 42.059 -0.611 0.000 1.027 675 L HN 0.321 nan 8.230 nan 0.000 0.474 676 F N -0.023 119.989 119.950 0.103 0.000 2.206 676 F HA -0.058 4.460 4.527 -0.015 0.000 0.298 676 F C 1.821 177.669 175.800 0.080 0.000 1.090 676 F CA 0.922 58.970 58.000 0.080 0.000 1.323 676 F CB -0.538 38.511 39.000 0.081 0.000 1.028 676 F HN 0.128 nan 8.300 nan 0.000 0.492 677 D N -1.182 119.376 120.400 0.264 0.000 2.407 677 D HA 0.087 4.719 4.640 -0.013 0.000 0.208 677 D C 0.377 176.839 176.300 0.271 0.000 1.083 677 D CA 0.185 54.344 54.000 0.265 0.000 0.844 677 D CB 0.247 41.202 40.800 0.259 0.000 0.967 677 D HN -0.129 nan 8.370 nan 0.000 0.506 678 R N -0.038 120.557 120.500 0.158 0.000 3.423 678 R HA -0.116 4.216 4.340 -0.013 0.000 0.271 678 R C -0.134 176.205 176.300 0.063 0.000 1.093 678 R CA 0.417 56.581 56.100 0.106 0.000 0.730 678 R CB -2.937 27.439 30.300 0.127 0.000 1.190 678 R HN 0.287 nan 8.270 nan 0.000 0.437 679 V N -3.760 116.199 119.914 0.076 0.000 3.113 679 V HA 0.887 4.999 4.120 -0.013 0.000 0.316 679 V C -0.702 175.460 176.094 0.113 0.000 1.125 679 V CA -1.096 61.242 62.300 0.063 0.000 1.026 679 V CB 3.123 34.969 31.823 0.038 0.000 1.080 679 V HN 0.166 nan 8.190 nan 0.000 0.444 680 Y N 0.986 121.294 120.300 0.014 0.000 2.313 680 Y HA 0.621 5.165 4.550 -0.010 0.000 0.320 680 Y C -0.143 175.753 175.900 -0.006 0.000 1.171 680 Y CA 0.350 58.457 58.100 0.010 0.000 1.093 680 Y CB 1.753 40.212 38.460 -0.002 0.000 1.224 680 Y HN 1.237 nan 8.280 nan 0.000 0.421 681 T N -0.288 114.184 114.554 -0.136 0.000 2.883 681 T HA 0.290 4.633 4.350 -0.013 0.000 0.284 681 T C 0.700 175.365 174.700 -0.058 0.000 1.041 681 T CA -0.609 61.443 62.100 -0.081 0.000 1.007 681 T CB 1.183 70.015 68.868 -0.059 0.000 1.220 681 T HN 0.676 nan 8.240 nan 0.000 0.552 682 H N 0.234 119.390 119.070 0.142 0.000 2.457 682 H HA -0.051 4.495 4.556 -0.016 0.000 0.297 682 H C 2.040 177.428 175.328 0.100 0.000 1.092 682 H CA 1.518 57.687 56.048 0.201 0.000 1.309 682 H CB 0.041 29.915 29.762 0.187 0.000 1.382 682 H HN 0.512 nan 8.280 nan 0.000 0.535 683 Q N 0.117 119.971 119.800 0.090 0.000 2.297 683 Q HA -0.007 4.325 4.340 -0.013 0.000 0.204 683 Q C 2.298 178.312 176.000 0.024 0.000 0.962 683 Q CA 0.392 56.202 55.803 0.011 0.000 0.879 683 Q CB 0.004 28.742 28.738 0.000 0.000 0.947 683 Q HN 0.336 nan 8.270 nan 0.000 0.462 684 S N 1.275 116.910 115.700 -0.109 0.000 2.387 684 S HA -0.097 4.365 4.470 -0.013 0.000 0.226 684 S C 1.347 175.987 174.600 0.067 0.000 1.026 684 S CA 0.920 58.954 58.200 -0.276 0.000 0.972 684 S CB -0.038 62.437 63.200 -1.208 0.000 0.814 684 S HN 0.305 nan 8.310 nan 0.000 0.477 685 D N 1.332 121.881 120.400 0.248 0.000 2.144 685 D HA -0.088 4.544 4.640 -0.013 0.000 0.199 685 D C 2.194 178.847 176.300 0.588 0.000 0.984 685 D CA 1.234 55.574 54.000 0.566 0.000 0.834 685 D CB -0.444 40.790 40.800 0.723 0.000 0.955 685 D HN 0.386 nan 8.370 nan 0.000 0.465 686 V N -1.036 119.027 119.914 0.248 0.000 2.490 686 V HA -0.138 3.974 4.120 -0.013 0.000 0.250 686 V C 2.180 178.451 176.094 0.295 0.000 1.061 686 V CA 1.219 63.506 62.300 -0.021 0.000 1.064 686 V CB -0.944 30.586 31.823 -0.489 0.000 0.670 686 V HN 0.291 nan 8.190 nan 0.000 0.461 687 W N 1.938 123.356 121.300 0.197 0.000 2.355 687 W HA -0.175 4.474 4.660 -0.018 0.000 0.309 687 W C 2.426 179.216 176.519 0.452 0.000 1.206 687 W CA 2.527 60.067 57.345 0.326 0.000 1.284 687 W CB -0.788 28.818 29.460 0.243 0.000 1.145 687 W HN 0.435 nan 8.180 nan 0.000 0.502 688 S N 0.857 117.015 115.700 0.763 0.000 2.383 688 S HA -0.240 4.222 4.470 -0.013 0.000 0.229 688 S C 1.586 176.517 174.600 0.552 0.000 1.030 688 S CA 1.597 60.215 58.200 0.697 0.000 1.002 688 S CB -1.122 62.458 63.200 0.634 0.000 0.829 688 S HN 0.316 nan 8.310 nan 0.000 0.467 689 F N 2.659 122.844 119.950 0.392 0.000 2.161 689 F HA -0.061 4.460 4.527 -0.010 0.000 0.300 689 F C 2.279 178.208 175.800 0.214 0.000 1.089 689 F CA 1.157 59.346 58.000 0.315 0.000 1.282 689 F CB -0.889 38.352 39.000 0.401 0.000 1.010 689 F HN 0.230 nan 8.300 nan 0.000 0.485 690 G N -0.174 108.765 108.800 0.232 0.000 2.446 690 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.217 690 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.217 690 G C 1.748 176.807 174.900 0.264 0.000 1.168 690 G CA 1.278 46.321 45.100 -0.095 0.000 0.771 690 G HN 0.320 nan 8.290 nan 0.000 0.551 691 V N 1.015 121.241 119.914 0.521 0.000 2.287 691 V HA -0.173 3.939 4.120 -0.013 0.000 0.248 691 V C 2.699 179.000 176.094 0.346 0.000 1.053 691 V CA 1.717 64.241 62.300 0.373 0.000 1.027 691 V CB -0.679 31.196 31.823 0.087 0.000 0.646 691 V HN 0.363 nan 8.190 nan 0.000 0.447 692 L N -0.372 121.023 121.223 0.286 0.000 2.013 692 L HA -0.234 4.098 4.340 -0.013 0.000 0.212 692 L C 2.328 179.218 176.870 0.034 0.000 1.073 692 L CA 2.150 57.080 54.840 0.150 0.000 0.753 692 L CB -0.556 41.469 42.059 -0.057 0.000 0.890 692 L HN 0.237 nan 8.230 nan 0.000 0.432 693 M N -2.393 117.164 119.600 -0.071 0.000 2.108 693 M HA -0.274 4.198 4.480 -0.013 0.000 0.261 693 M C 2.188 178.656 176.300 0.279 0.000 1.066 693 M CA 2.345 57.668 55.300 0.039 0.000 1.107 693 M CB -0.674 31.933 32.600 0.011 0.000 1.356 693 M HN 0.524 nan 8.290 nan 0.000 0.406 694 W N 1.541 122.927 121.300 0.144 0.000 2.363 694 W HA -0.171 4.481 4.660 -0.014 0.000 0.296 694 W C 2.025 178.626 176.519 0.138 0.000 1.212 694 W CA 1.646 59.104 57.345 0.189 0.000 1.260 694 W CB -0.020 29.572 29.460 0.221 0.000 1.131 694 W HN 0.214 nan 8.180 nan 0.000 0.530 695 E N 0.029 120.447 120.200 0.363 0.000 2.072 695 E HA -0.242 4.100 4.350 -0.013 0.000 0.191 695 E C 2.115 178.719 176.600 0.007 0.000 0.985 695 E CA 1.745 58.272 56.400 0.212 0.000 0.801 695 E CB -0.507 29.373 29.700 0.299 0.000 0.750 695 E HN 0.345 nan 8.360 nan 0.000 0.452 696 I N 0.385 120.946 120.570 -0.015 0.000 2.127 696 I HA -0.276 3.886 4.170 -0.013 0.000 0.241 696 I C 1.980 177.915 176.117 -0.305 0.000 1.075 696 I CA 1.341 62.535 61.300 -0.177 0.000 1.334 696 I CB -0.253 37.586 38.000 -0.267 0.000 1.040 696 I HN 0.039 nan 8.210 nan 0.000 0.405 697 F N 0.682 120.550 119.950 -0.137 0.000 2.604 697 F HA -0.107 4.412 4.527 -0.013 0.000 0.298 697 F C 2.399 178.046 175.800 -0.256 0.000 1.131 697 F CA 1.248 59.153 58.000 -0.159 0.000 1.457 697 F CB -0.564 38.361 39.000 -0.124 0.000 1.095 697 F HN 0.163 nan 8.300 nan 0.000 0.574 698 T N -3.120 111.271 114.554 -0.272 0.000 3.105 698 T HA 0.216 4.558 4.350 -0.013 0.000 0.253 698 T C 0.758 175.335 174.700 -0.206 0.000 1.047 698 T CA -0.163 61.711 62.100 -0.376 0.000 0.944 698 T CB -0.503 67.886 68.868 -0.798 0.000 1.016 698 T HN 0.184 nan 8.240 nan 0.000 0.544 699 L N 0.816 121.948 121.223 -0.151 0.000 3.597 699 L HA -0.200 4.132 4.340 -0.013 0.000 0.440 699 L C 1.164 178.005 176.870 -0.048 0.000 1.277 699 L CA 0.502 55.285 54.840 -0.095 0.000 0.852 699 L CB -2.217 39.794 42.059 -0.080 0.000 1.708 699 L HN 0.750 nan 8.230 nan 0.000 0.885 700 G N -1.379 107.406 108.800 -0.025 0.000 2.130 700 G HA2 -0.091 3.862 3.960 -0.013 0.000 0.216 700 G HA3 -0.091 3.862 3.960 -0.013 0.000 0.216 700 G C 0.506 175.451 174.900 0.076 0.000 0.999 700 G CA 0.010 45.138 45.100 0.046 0.000 0.686 700 G HN 1.050 nan 8.290 nan 0.000 0.515 701 G N -0.093 108.725 108.800 0.029 0.000 2.569 701 G HA2 0.510 4.463 3.960 -0.013 0.000 0.249 701 G HA3 0.510 4.463 3.960 -0.013 0.000 0.249 701 G C 0.340 175.441 174.900 0.335 0.000 1.216 701 G CA 0.603 45.768 45.100 0.107 0.000 0.845 701 G HN 0.835 nan 8.290 nan 0.000 0.568 702 S N 2.880 118.780 115.700 0.334 0.000 2.465 702 S HA 0.378 4.840 4.470 -0.013 0.000 0.279 702 S C -1.889 172.848 174.600 0.228 0.000 1.201 702 S CA -0.789 57.583 58.200 0.288 0.000 1.053 702 S CB 1.532 64.852 63.200 0.201 0.000 0.953 702 S HN 0.577 nan 8.310 nan 0.000 0.488 703 P HA 0.015 nan 4.420 nan 0.000 0.267 703 P C -0.799 176.234 177.300 -0.446 0.000 1.200 703 P CA -0.015 62.698 63.100 -0.646 0.000 0.772 703 P CB -0.067 31.134 31.700 -0.831 0.000 0.855 704 Y N -1.098 118.864 120.300 -0.563 0.000 3.001 704 Y HA -0.165 4.376 4.550 -0.014 0.000 0.199 704 Y C -1.397 174.413 175.900 -0.150 0.000 1.320 704 Y CA -0.117 57.800 58.100 -0.304 0.000 0.974 704 Y CB -2.669 35.637 38.460 -0.257 0.000 1.291 704 Y HN 0.413 nan 8.280 nan 0.000 0.465 705 P HA 0.154 nan 4.420 nan 0.000 0.263 705 P C 1.202 178.535 177.300 0.056 0.000 1.195 705 P CA 1.765 64.902 63.100 0.061 0.000 0.762 705 P CB 1.230 32.997 31.700 0.112 0.000 0.799 706 G N 3.155 111.985 108.800 0.050 0.000 2.199 706 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.254 706 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.254 706 G C 0.055 174.963 174.900 0.013 0.000 0.982 706 G CA -0.186 44.933 45.100 0.033 0.000 0.632 706 G HN 0.535 nan 8.290 nan 0.000 0.529 707 I N 3.404 123.981 120.570 0.012 0.000 2.330 707 I HA 0.330 4.492 4.170 -0.013 0.000 0.289 707 I C -1.641 174.467 176.117 -0.016 0.000 1.001 707 I CA -2.341 58.944 61.300 -0.024 0.000 1.193 707 I CB 1.707 39.670 38.000 -0.063 0.000 1.345 707 I HN -0.068 nan 8.210 nan 0.000 0.461 708 P HA 0.058 nan 4.420 nan 0.000 0.272 708 P C 0.999 178.290 177.300 -0.015 0.000 1.223 708 P CA -0.228 62.870 63.100 -0.005 0.000 0.784 708 P CB 1.657 33.355 31.700 -0.004 0.000 0.923 709 V N 2.305 122.220 119.914 0.003 0.000 2.392 709 V HA -0.252 3.860 4.120 -0.013 0.000 0.249 709 V C 2.261 178.352 176.094 -0.005 0.000 1.059 709 V CA 2.157 64.460 62.300 0.004 0.000 1.051 709 V CB -1.326 30.511 31.823 0.022 0.000 0.658 709 V HN 0.566 nan 8.190 nan 0.000 0.455 710 E N -0.164 120.030 120.200 -0.010 0.000 2.265 710 E HA -0.194 4.148 4.350 -0.013 0.000 0.196 710 E C 2.018 178.617 176.600 -0.001 0.000 0.996 710 E CA 1.095 57.487 56.400 -0.012 0.000 0.832 710 E CB -0.121 29.572 29.700 -0.011 0.000 0.756 710 E HN 0.677 nan 8.360 nan 0.000 0.491 711 E N -0.637 119.557 120.200 -0.011 0.000 2.460 711 E HA 0.047 4.389 4.350 -0.013 0.000 0.200 711 E C 1.432 178.014 176.600 -0.031 0.000 1.011 711 E CA -0.197 56.191 56.400 -0.019 0.000 0.912 711 E CB 0.219 29.893 29.700 -0.043 0.000 0.953 711 E HN 0.080 nan 8.360 nan 0.000 0.494 712 L N 0.247 121.448 121.223 -0.038 0.000 2.012 712 L HA -0.150 4.182 4.340 -0.013 0.000 0.210 712 L C 1.667 178.515 176.870 -0.037 0.000 1.073 712 L CA 1.790 56.560 54.840 -0.117 0.000 0.748 712 L CB -0.352 41.590 42.059 -0.196 0.000 0.891 712 L HN 0.064 nan 8.230 nan 0.000 0.431 713 F N 0.167 120.054 119.950 -0.106 0.000 2.293 713 F HA -0.152 4.368 4.527 -0.012 0.000 0.300 713 F C 2.527 178.395 175.800 0.113 0.000 1.086 713 F CA 1.594 59.596 58.000 0.004 0.000 1.375 713 F CB -0.551 38.448 39.000 -0.003 0.000 1.045 713 F HN 0.164 nan 8.300 nan 0.000 0.516 714 K N 0.466 120.979 120.400 0.189 0.000 2.057 714 K HA -0.126 4.186 4.320 -0.013 0.000 0.206 714 K C 2.037 178.659 176.600 0.036 0.000 1.050 714 K CA 1.071 57.420 56.287 0.104 0.000 0.935 714 K CB -0.209 32.325 32.500 0.058 0.000 0.715 714 K HN 0.251 nan 8.250 nan 0.000 0.439 715 L N 0.718 121.936 121.223 -0.009 0.000 2.017 715 L HA -0.205 4.127 4.340 -0.013 0.000 0.208 715 L C 2.383 179.266 176.870 0.023 0.000 1.073 715 L CA 0.599 55.422 54.840 -0.028 0.000 0.745 715 L CB -0.458 41.511 42.059 -0.150 0.000 0.894 715 L HN 0.186 nan 8.230 nan 0.000 0.432 716 L N 0.313 121.511 121.223 -0.042 0.000 2.079 716 L HA -0.243 4.089 4.340 -0.013 0.000 0.210 716 L C 2.564 179.436 176.870 0.003 0.000 1.081 716 L CA 1.737 56.545 54.840 -0.053 0.000 0.752 716 L CB -0.801 41.077 42.059 -0.302 0.000 0.896 716 L HN 0.227 nan 8.230 nan 0.000 0.433 717 K N -0.376 120.035 120.400 0.017 0.000 2.211 717 K HA -0.169 4.143 4.320 -0.013 0.000 0.203 717 K C 1.679 178.272 176.600 -0.012 0.000 1.050 717 K CA 1.369 57.650 56.287 -0.009 0.000 0.945 717 K CB 0.036 32.500 32.500 -0.061 0.000 0.732 717 K HN 0.380 nan 8.250 nan 0.000 0.451 718 E N -1.300 118.906 120.200 0.010 0.000 2.481 718 E HA 0.036 4.378 4.350 -0.013 0.000 0.195 718 E C 0.671 177.290 176.600 0.032 0.000 1.047 718 E CA 0.450 56.859 56.400 0.015 0.000 0.867 718 E CB 0.529 30.241 29.700 0.020 0.000 0.858 718 E HN 0.599 nan 8.360 nan 0.000 0.513 719 G N 1.322 110.150 108.800 0.047 0.000 2.184 719 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.206 719 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.206 719 G C -0.007 174.926 174.900 0.055 0.000 0.995 719 G CA -0.023 45.104 45.100 0.045 0.000 0.651 719 G HN 0.451 nan 8.290 nan 0.000 0.511 720 H N 1.694 120.763 119.070 -0.001 0.000 2.928 720 H HA 0.640 5.189 4.556 -0.012 0.000 0.338 720 H C 0.544 175.871 175.328 -0.002 0.000 1.047 720 H CA 0.587 56.635 56.048 -0.001 0.000 1.435 720 H CB 0.434 30.186 29.762 -0.017 0.000 1.428 720 H HN 0.235 nan 8.280 nan 0.000 0.590 721 R N 4.436 124.528 120.500 -0.680 0.000 2.698 721 R HA 0.221 4.553 4.340 -0.013 0.000 0.275 721 R C -0.482 175.452 176.300 -0.611 0.000 1.001 721 R CA -0.985 54.814 56.100 -0.502 0.000 0.896 721 R CB 1.531 31.732 30.300 -0.165 0.000 1.218 721 R HN 0.746 nan 8.270 nan 0.000 0.462 722 M N 1.705 120.924 119.600 -0.635 0.000 2.252 722 M HA 0.042 4.515 4.480 -0.013 0.000 0.333 722 M C 0.139 176.457 176.300 0.030 0.000 1.111 722 M CA 0.584 55.592 55.300 -0.487 0.000 1.140 722 M CB 0.298 32.249 32.600 -1.082 0.000 1.538 722 M HN 0.259 nan 8.290 nan 0.000 0.448 723 D N 2.122 122.569 120.400 0.078 0.000 2.358 723 D HA 0.115 4.747 4.640 -0.013 0.000 0.244 723 D C -0.133 176.166 176.300 -0.000 0.000 1.163 723 D CA -0.151 53.899 54.000 0.082 0.000 0.945 723 D CB 0.596 41.410 40.800 0.023 0.000 1.152 723 D HN 0.391 nan 8.370 nan 0.000 0.451 724 K N 0.901 120.877 120.400 -0.707 0.000 2.448 724 K HA 0.131 4.443 4.320 -0.013 0.000 0.278 724 K C -2.354 174.077 176.600 -0.282 0.000 1.009 724 K CA -0.920 54.783 56.287 -0.972 0.000 0.995 724 K CB 0.238 32.011 32.500 -1.211 0.000 0.917 724 K HN 0.055 nan 8.250 nan 0.000 0.481 725 P HA 0.089 nan 4.420 nan 0.000 0.278 725 P C -0.377 176.842 177.300 -0.134 0.000 1.238 725 P CA -0.248 62.739 63.100 -0.187 0.000 0.794 725 P CB 1.471 32.998 31.700 -0.289 0.000 0.955 726 A N 3.325 126.085 122.820 -0.100 0.000 1.859 726 A HA -0.196 4.116 4.320 -0.013 0.000 0.217 726 A C 1.231 178.797 177.584 -0.031 0.000 1.198 726 A CA 1.573 53.570 52.037 -0.066 0.000 0.629 726 A CB -1.186 17.784 19.000 -0.050 0.000 0.830 726 A HN 0.617 nan 8.150 nan 0.000 0.446 727 N N -0.551 118.162 118.700 0.021 0.000 2.542 727 N HA 0.104 4.836 4.740 -0.013 0.000 0.234 727 N C -0.472 175.183 175.510 0.242 0.000 1.257 727 N CA 0.393 53.515 53.050 0.119 0.000 0.883 727 N CB -0.382 38.196 38.487 0.152 0.000 1.197 727 N HN 0.450 nan 8.380 nan 0.000 0.488 728 C N 0.707 120.041 119.300 0.057 0.000 2.626 728 C HA 0.500 4.952 4.460 -0.013 0.000 0.310 728 C C 0.585 175.517 174.990 -0.096 0.000 1.191 728 C CA -0.526 58.443 59.018 -0.081 0.000 1.517 728 C CB 0.784 28.375 27.740 -0.248 0.000 2.102 728 C HN 0.518 nan 8.230 nan 0.000 0.479 729 T N 2.930 117.438 114.554 -0.076 0.000 2.882 729 T HA 0.250 4.592 4.350 -0.013 0.000 0.287 729 T C 1.076 175.753 174.700 -0.039 0.000 1.014 729 T CA -0.304 61.750 62.100 -0.076 0.000 1.049 729 T CB 0.687 69.528 68.868 -0.044 0.000 1.001 729 T HN 0.747 nan 8.240 nan 0.000 0.525 730 N N 0.859 119.549 118.700 -0.017 0.000 2.149 730 N HA -0.145 4.587 4.740 -0.013 0.000 0.188 730 N C 1.658 177.196 175.510 0.046 0.000 1.019 730 N CA 1.396 54.472 53.050 0.044 0.000 0.857 730 N CB -0.417 38.086 38.487 0.027 0.000 0.997 730 N HN 0.882 nan 8.380 nan 0.000 0.426 731 E N 0.799 121.003 120.200 0.007 0.000 2.051 731 E HA -0.111 4.232 4.350 -0.013 0.000 0.192 731 E C 1.970 178.551 176.600 -0.033 0.000 0.991 731 E CA 0.765 57.161 56.400 -0.006 0.000 0.799 731 E CB -0.049 29.656 29.700 0.008 0.000 0.748 731 E HN 0.265 nan 8.360 nan 0.000 0.449 732 L N 0.002 121.194 121.223 -0.052 0.000 2.093 732 L HA -0.179 4.153 4.340 -0.013 0.000 0.208 732 L C 2.552 179.339 176.870 -0.138 0.000 1.085 732 L CA 1.070 55.830 54.840 -0.134 0.000 0.755 732 L CB -0.471 41.392 42.059 -0.327 0.000 0.904 732 L HN 0.295 nan 8.230 nan 0.000 0.435 733 Y N 0.447 120.620 120.300 -0.211 0.000 2.242 733 Y HA -0.234 4.311 4.550 -0.009 0.000 0.291 733 Y C 2.472 178.270 175.900 -0.170 0.000 1.137 733 Y CA 1.398 59.393 58.100 -0.175 0.000 1.181 733 Y CB -0.236 38.162 38.460 -0.102 0.000 0.989 733 Y HN 0.064 nan 8.280 nan 0.000 0.527 734 M N -0.708 118.759 119.600 -0.222 0.000 2.213 734 M HA -0.255 4.218 4.480 -0.013 0.000 0.263 734 M C 2.436 178.557 176.300 -0.298 0.000 1.062 734 M CA 2.024 57.157 55.300 -0.279 0.000 1.105 734 M CB -0.307 32.222 32.600 -0.119 0.000 1.385 734 M HN 0.441 nan 8.290 nan 0.000 0.417 735 M N -0.009 119.447 119.600 -0.239 0.000 2.175 735 M HA -0.205 4.268 4.480 -0.013 0.000 0.264 735 M C 2.075 178.150 176.300 -0.374 0.000 1.063 735 M CA 1.622 56.793 55.300 -0.214 0.000 1.119 735 M CB 0.021 32.556 32.600 -0.109 0.000 1.377 735 M HN 0.241 nan 8.290 nan 0.000 0.415 736 M N -0.352 118.922 119.600 -0.543 0.000 2.086 736 M HA -0.197 4.275 4.480 -0.013 0.000 0.261 736 M C 2.093 177.600 176.300 -1.321 0.000 1.067 736 M CA 1.471 56.153 55.300 -1.030 0.000 1.116 736 M CB -0.479 31.489 32.600 -1.053 0.000 1.348 736 M HN 0.179 nan 8.290 nan 0.000 0.407 737 R N 0.651 120.614 120.500 -0.896 0.000 2.105 737 R HA -0.121 4.211 4.340 -0.013 0.000 0.239 737 R C 1.573 177.684 176.300 -0.315 0.000 1.135 737 R CA 1.320 57.118 56.100 -0.504 0.000 0.967 737 R CB -1.182 28.856 30.300 -0.437 0.000 0.861 737 R HN 0.451 nan 8.270 nan 0.000 0.442 738 D N 0.281 120.502 120.400 -0.299 0.000 2.097 738 D HA -0.125 4.508 4.640 -0.013 0.000 0.195 738 D C 1.973 178.199 176.300 -0.124 0.000 0.989 738 D CA 1.070 54.991 54.000 -0.132 0.000 0.827 738 D CB -0.467 40.260 40.800 -0.123 0.000 0.966 738 D HN 0.160 nan 8.370 nan 0.000 0.456 739 C N 0.334 119.455 119.300 -0.300 0.000 2.410 739 C HA -0.135 4.318 4.460 -0.013 0.000 0.281 739 C C 1.706 176.610 174.990 -0.143 0.000 1.318 739 C CA -0.009 58.859 59.018 -0.251 0.000 1.776 739 C CB -1.006 26.515 27.740 -0.364 0.000 1.942 739 C HN 0.442 nan 8.230 nan 0.000 0.508 740 W N 0.265 121.366 121.300 -0.332 0.000 3.305 740 W HA 0.273 4.926 4.660 -0.012 0.000 0.392 740 W C 0.984 177.477 176.519 -0.042 0.000 1.121 740 W CA -0.666 56.298 57.345 -0.635 0.000 1.909 740 W CB -1.621 27.277 29.460 -0.936 0.000 1.065 740 W HN 0.438 nan 8.180 nan 0.000 0.714 741 H N 0.854 120.033 119.070 0.182 0.000 2.928 741 H HA 0.170 4.726 4.556 -0.001 0.000 0.338 741 H C 1.329 176.840 175.328 0.304 0.000 1.047 741 H CA 1.061 57.215 56.048 0.177 0.000 1.435 741 H CB 1.394 31.206 29.762 0.085 0.000 1.428 741 H HN 0.119 nan 8.280 nan 0.000 0.590 742 A N 5.452 128.507 122.820 0.392 0.000 1.908 742 A HA -0.098 4.214 4.320 -0.013 0.000 0.218 742 A C 1.090 178.877 177.584 0.337 0.000 1.181 742 A CA 1.185 53.428 52.037 0.344 0.000 0.627 742 A CB -0.371 18.737 19.000 0.180 0.000 0.818 742 A HN 0.414 nan 8.150 nan 0.000 0.445 743 V N 1.240 121.430 119.914 0.459 0.000 2.427 743 V HA 0.104 4.216 4.120 -0.013 0.000 0.268 743 V C -1.393 174.748 176.094 0.079 0.000 1.046 743 V CA -0.849 61.558 62.300 0.177 0.000 0.970 743 V CB 0.871 32.733 31.823 0.066 0.000 1.001 743 V HN 0.242 nan 8.190 nan 0.000 0.476 744 P HA -0.206 nan 4.420 nan 0.000 0.214 744 P C 1.817 179.110 177.300 -0.012 0.000 1.169 744 P CA 2.012 65.138 63.100 0.044 0.000 0.908 744 P CB 0.047 31.760 31.700 0.022 0.000 0.791 745 S N -1.740 113.937 115.700 -0.037 0.000 2.547 745 S HA -0.121 4.341 4.470 -0.013 0.000 0.235 745 S C 1.680 176.209 174.600 -0.119 0.000 0.980 745 S CA 0.757 58.921 58.200 -0.060 0.000 0.941 745 S CB -0.862 62.312 63.200 -0.044 0.000 0.763 745 S HN 0.113 nan 8.310 nan 0.000 0.532 746 Q N 0.740 120.411 119.800 -0.216 0.000 2.392 746 Q HA 0.260 4.592 4.340 -0.013 0.000 0.203 746 Q C 0.310 176.152 176.000 -0.264 0.000 0.917 746 Q CA 0.220 55.796 55.803 -0.379 0.000 0.939 746 Q CB 0.138 28.294 28.738 -0.971 0.000 1.063 746 Q HN 0.646 nan 8.270 nan 0.000 0.516 747 R N 1.737 122.162 120.500 -0.126 0.000 2.531 747 R HA 0.240 4.572 4.340 -0.013 0.000 0.273 747 R C -2.080 174.160 176.300 -0.101 0.000 1.070 747 R CA -1.492 54.577 56.100 -0.052 0.000 1.112 747 R CB -0.018 30.289 30.300 0.013 0.000 1.049 747 R HN -0.006 nan 8.270 nan 0.000 0.508 748 P HA -0.002 nan 4.420 nan 0.000 0.274 748 P C -0.416 176.762 177.300 -0.205 0.000 1.256 748 P CA -0.275 62.744 63.100 -0.136 0.000 0.795 748 P CB 0.642 32.266 31.700 -0.127 0.000 1.038 749 T N -2.497 111.952 114.554 -0.174 0.000 2.881 749 T HA 0.286 4.628 4.350 -0.013 0.000 0.278 749 T C 1.042 175.589 174.700 -0.254 0.000 0.982 749 T CA -0.314 61.662 62.100 -0.206 0.000 0.989 749 T CB 0.039 68.856 68.868 -0.086 0.000 1.058 749 T HN 0.089 nan 8.240 nan 0.000 0.529 750 F N 0.245 120.124 119.950 -0.118 0.000 2.293 750 F HA 0.161 4.684 4.527 -0.007 0.000 0.300 750 F C 2.537 178.251 175.800 -0.145 0.000 1.086 750 F CA 0.895 58.780 58.000 -0.191 0.000 1.375 750 F CB -0.453 38.423 39.000 -0.208 0.000 1.045 750 F HN 0.652 nan 8.300 nan 0.000 0.516 751 K N 0.379 120.812 120.400 0.056 0.000 2.057 751 K HA -0.224 4.089 4.320 -0.013 0.000 0.207 751 K C 1.937 178.547 176.600 0.016 0.000 1.049 751 K CA 1.688 57.992 56.287 0.029 0.000 0.931 751 K CB -0.130 32.377 32.500 0.013 0.000 0.714 751 K HN 0.310 nan 8.250 nan 0.000 0.440 752 Q N 0.343 120.136 119.800 -0.013 0.000 2.123 752 Q HA -0.084 4.248 4.340 -0.013 0.000 0.199 752 Q C 2.232 178.227 176.000 -0.008 0.000 0.966 752 Q CA 1.165 56.959 55.803 -0.015 0.000 0.845 752 Q CB -0.005 28.709 28.738 -0.039 0.000 0.907 752 Q HN 0.318 nan 8.270 nan 0.000 0.439 753 L N -0.124 121.078 121.223 -0.034 0.000 2.046 753 L HA -0.184 4.148 4.340 -0.013 0.000 0.208 753 L C 2.328 179.231 176.870 0.056 0.000 1.077 753 L CA 0.778 55.606 54.840 -0.021 0.000 0.747 753 L CB -0.466 41.524 42.059 -0.115 0.000 0.896 753 L HN 0.100 nan 8.230 nan 0.000 0.432 754 V N -0.069 119.881 119.914 0.059 0.000 2.287 754 V HA -0.296 3.816 4.120 -0.013 0.000 0.248 754 V C 2.382 178.604 176.094 0.212 0.000 1.053 754 V CA 1.896 64.279 62.300 0.139 0.000 1.027 754 V CB -0.514 31.350 31.823 0.068 0.000 0.646 754 V HN 0.470 nan 8.190 nan 0.000 0.447 755 E N -0.129 120.143 120.200 0.120 0.000 2.058 755 E HA -0.242 4.100 4.350 -0.013 0.000 0.194 755 E C 2.022 178.668 176.600 0.078 0.000 0.997 755 E CA 1.565 58.021 56.400 0.095 0.000 0.801 755 E CB -0.230 29.502 29.700 0.054 0.000 0.746 755 E HN 0.612 nan 8.360 nan 0.000 0.450 756 D N 0.649 121.088 120.400 0.066 0.000 2.117 756 D HA -0.115 4.517 4.640 -0.013 0.000 0.198 756 D C 2.134 178.474 176.300 0.068 0.000 0.982 756 D CA 0.773 54.803 54.000 0.051 0.000 0.828 756 D CB -0.133 40.687 40.800 0.034 0.000 0.967 756 D HN 0.150 nan 8.370 nan 0.000 0.464 757 L N 0.590 121.889 121.223 0.127 0.000 2.093 757 L HA -0.179 4.153 4.340 -0.013 0.000 0.208 757 L C 2.192 179.070 176.870 0.012 0.000 1.085 757 L CA 1.074 56.010 54.840 0.160 0.000 0.755 757 L CB -0.270 41.996 42.059 0.344 0.000 0.904 757 L HN -0.041 nan 8.230 nan 0.000 0.435 758 D N 0.089 120.474 120.400 -0.026 0.000 2.097 758 D HA -0.246 4.386 4.640 -0.013 0.000 0.195 758 D C 2.318 178.517 176.300 -0.170 0.000 0.989 758 D CA 1.253 55.061 54.000 -0.320 0.000 0.827 758 D CB 0.061 40.803 40.800 -0.097 0.000 0.966 758 D HN 0.036 nan 8.370 nan 0.000 0.456 759 R N 0.004 120.471 120.500 -0.055 0.000 2.083 759 R HA -0.111 4.221 4.340 -0.013 0.000 0.237 759 R C 2.468 178.753 176.300 -0.025 0.000 1.137 759 R CA 1.475 57.557 56.100 -0.030 0.000 0.951 759 R CB -0.376 29.924 30.300 -0.001 0.000 0.851 759 R HN 0.300 nan 8.270 nan 0.000 0.434 760 I N 0.745 121.311 120.570 -0.007 0.000 2.179 760 I HA -0.285 3.878 4.170 -0.013 0.000 0.242 760 I C 2.354 178.476 176.117 0.008 0.000 1.088 760 I CA 0.757 62.072 61.300 0.025 0.000 1.357 760 I CB -0.279 37.755 38.000 0.057 0.000 1.051 760 I HN 0.270 nan 8.210 nan 0.000 0.409 761 L N 0.460 121.644 121.223 -0.065 0.000 2.046 761 L HA -0.186 4.147 4.340 -0.013 0.000 0.208 761 L C 2.450 179.272 176.870 -0.080 0.000 1.077 761 L CA 2.089 56.868 54.840 -0.102 0.000 0.747 761 L CB -0.887 41.023 42.059 -0.248 0.000 0.896 761 L HN 0.132 nan 8.230 nan 0.000 0.432 762 T N -0.262 114.234 114.554 -0.097 0.000 2.788 762 T HA -0.171 4.171 4.350 -0.013 0.000 0.268 762 T C 1.750 176.438 174.700 -0.020 0.000 1.044 762 T CA 1.649 63.712 62.100 -0.063 0.000 1.139 762 T CB -0.318 68.513 68.868 -0.063 0.000 0.867 762 T HN 0.286 nan 8.240 nan 0.000 0.454 763 L N 1.048 122.270 121.223 -0.001 0.000 2.044 763 L HA 0.017 4.349 4.340 -0.013 0.000 0.205 763 L C 2.466 179.362 176.870 0.044 0.000 1.075 763 L CA 1.802 56.655 54.840 0.021 0.000 0.747 763 L CB -1.200 40.877 42.059 0.030 0.000 0.903 763 L HN 0.129 nan 8.230 nan 0.000 0.435 764 T N -1.222 113.377 114.554 0.075 0.000 2.881 764 T HA -0.139 4.203 4.350 -0.013 0.000 0.270 764 T C 1.643 176.391 174.700 0.080 0.000 1.068 764 T CA 1.779 63.955 62.100 0.126 0.000 1.131 764 T CB -0.336 68.655 68.868 0.205 0.000 0.871 764 T HN 0.416 nan 8.240 nan 0.000 0.479 765 T N 1.531 116.108 114.554 0.038 0.000 3.009 765 T HA 0.111 4.453 4.350 -0.013 0.000 0.258 765 T C 1.007 175.717 174.700 0.017 0.000 1.063 765 T CA 0.356 62.468 62.100 0.021 0.000 1.139 765 T CB -0.014 68.852 68.868 -0.004 0.000 0.890 765 T HN 0.465 nan 8.240 nan 0.000 0.471 766 N N 0.000 118.708 118.700 0.013 0.000 1.763 766 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 766 N CA 0.000 53.056 53.050 0.009 0.000 0.885 766 N CB 0.000 38.489 38.487 0.003 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667