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 2pzp_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXXQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEED LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVEYA 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 0.000 176.869 176.870 -0.002 0.000 1.165 468 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 468 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 469 P HA 0.189 nan 4.420 nan 0.000 0.267 469 P C -1.095 176.217 177.300 0.021 0.000 1.201 469 P CA -0.012 63.095 63.100 0.011 0.000 0.775 469 P CB 0.407 32.114 31.700 0.012 0.000 0.854 470 E N 1.262 121.478 120.200 0.026 0.000 2.200 470 E HA 0.176 4.528 4.350 0.004 0.000 0.283 470 E C -0.597 176.037 176.600 0.056 0.000 1.015 470 E CA -0.227 56.195 56.400 0.037 0.000 0.819 470 E CB 0.682 30.398 29.700 0.027 0.000 1.081 470 E HN 0.314 nan 8.360 nan 0.000 0.397 471 D N 4.383 124.835 120.400 0.086 0.000 2.441 471 D HA 0.201 4.843 4.640 0.004 0.000 0.287 471 D C -2.022 174.357 176.300 0.133 0.000 1.198 471 D CA -2.480 51.597 54.000 0.128 0.000 0.894 471 D CB 1.091 42.007 40.800 0.193 0.000 1.070 471 D HN 0.093 nan 8.370 nan 0.000 0.499 472 P HA -0.254 nan 4.420 nan 0.000 0.219 472 P C 1.387 178.701 177.300 0.023 0.000 1.158 472 P CA 1.406 64.532 63.100 0.043 0.000 0.895 472 P CB 0.320 32.030 31.700 0.016 0.000 0.792 473 K N -1.469 118.922 120.400 -0.015 0.000 2.059 473 K HA -0.201 4.121 4.320 0.004 0.000 0.212 473 K C 1.521 177.962 176.600 -0.266 0.000 1.050 473 K CA 1.981 58.162 56.287 -0.176 0.000 0.927 473 K CB -0.554 31.802 32.500 -0.240 0.000 0.714 473 K HN 0.211 nan 8.250 nan 0.000 0.447 474 W N 0.895 122.217 121.300 0.037 0.000 3.211 474 W HA 0.185 4.847 4.660 0.003 0.000 0.292 474 W C 0.123 176.693 176.519 0.085 0.000 1.268 474 W CA -0.763 56.612 57.345 0.050 0.000 1.702 474 W CB 0.355 29.834 29.460 0.031 0.000 1.092 474 W HN 0.053 nan 8.180 nan 0.000 0.643 475 E N 1.219 121.572 120.200 0.254 0.000 2.376 475 E HA 0.083 4.435 4.350 0.004 0.000 0.266 475 E C -1.089 175.655 176.600 0.240 0.000 1.009 475 E CA -0.017 56.510 56.400 0.210 0.000 0.902 475 E CB 0.130 29.902 29.700 0.120 0.000 0.972 475 E HN -0.029 nan 8.360 nan 0.000 0.439 476 F N 6.479 126.486 119.950 0.095 0.000 2.520 476 F HA 0.511 5.041 4.527 0.004 0.000 0.322 476 F C -2.200 173.642 175.800 0.069 0.000 1.103 476 F CA -2.702 55.346 58.000 0.078 0.000 0.926 476 F CB 1.592 40.650 39.000 0.096 0.000 1.154 476 F HN 0.367 nan 8.300 nan 0.000 0.453 477 P HA 0.144 nan 4.420 nan 0.000 0.271 477 P C -0.098 177.018 177.300 -0.307 0.000 1.226 477 P CA 0.038 62.875 63.100 -0.438 0.000 0.765 477 P CB 1.051 32.469 31.700 -0.470 0.000 0.835 478 R N 2.489 122.962 120.500 -0.046 0.000 2.105 478 R HA -0.180 4.162 4.340 0.004 0.000 0.239 478 R C 1.619 177.953 176.300 0.057 0.000 1.135 478 R CA 2.281 58.436 56.100 0.092 0.000 0.967 478 R CB -0.578 29.781 30.300 0.099 0.000 0.861 478 R HN 0.599 nan 8.270 nan 0.000 0.442 479 D N 0.343 120.731 120.400 -0.019 0.000 2.309 479 D HA -0.153 4.489 4.640 0.004 0.000 0.212 479 D C 1.068 177.362 176.300 -0.010 0.000 0.968 479 D CA 0.997 54.990 54.000 -0.013 0.000 0.882 479 D CB 0.029 40.808 40.800 -0.036 0.000 0.918 479 D HN -0.030 nan 8.370 nan 0.000 0.503 480 K N -0.524 119.844 120.400 -0.054 0.000 2.404 480 K HA 0.212 4.535 4.320 0.004 0.000 0.194 480 K C -0.132 176.612 176.600 0.241 0.000 1.023 480 K CA -0.322 55.976 56.287 0.017 0.000 1.094 480 K CB 0.439 32.834 32.500 -0.175 0.000 0.841 480 K HN 0.246 nan 8.250 nan 0.000 0.523 481 L N 0.863 122.231 121.223 0.240 0.000 2.305 481 L HA 0.314 4.656 4.340 0.004 0.000 0.284 481 L C -0.908 176.018 176.870 0.094 0.000 1.013 481 L CA 0.069 55.052 54.840 0.237 0.000 0.819 481 L CB 1.895 44.138 42.059 0.307 0.000 1.227 481 L HN -0.145 nan 8.230 nan 0.000 0.417 482 T N 6.317 120.895 114.554 0.040 0.000 2.963 482 T HA 0.456 4.809 4.350 0.004 0.000 0.343 482 T C 0.135 174.808 174.700 -0.044 0.000 1.146 482 T CA -0.419 61.682 62.100 0.001 0.000 1.016 482 T CB 0.083 68.952 68.868 0.003 0.000 1.046 482 T HN 0.407 nan 8.240 nan 0.000 0.496 483 L N 2.488 123.670 121.223 -0.069 0.000 2.506 483 L HA 0.438 4.781 4.340 0.004 0.000 0.281 483 L C 1.266 178.090 176.870 -0.078 0.000 1.228 483 L CA 0.053 54.828 54.840 -0.108 0.000 0.850 483 L CB 0.168 42.148 42.059 -0.132 0.000 1.110 483 L HN 0.712 nan 8.230 nan 0.000 0.496 484 G N 1.941 110.688 108.800 -0.089 0.000 3.252 484 G HA2 0.386 4.348 3.960 0.004 0.000 0.181 484 G HA3 0.386 4.348 3.960 0.004 0.000 0.181 484 G C -0.945 173.919 174.900 -0.061 0.000 1.187 484 G CA -0.688 44.368 45.100 -0.074 0.000 0.886 484 G HN 0.640 nan 8.290 nan 0.000 0.615 485 K N 0.213 120.579 120.400 -0.057 0.000 2.219 485 K HA 0.414 4.736 4.320 0.004 0.000 0.258 485 K C -2.671 173.910 176.600 -0.031 0.000 1.008 485 K CA -0.949 55.316 56.287 -0.037 0.000 0.928 485 K CB 0.808 33.290 32.500 -0.030 0.000 0.983 485 K HN 0.033 nan 8.250 nan 0.000 0.484 486 P HA 0.111 nan 4.420 nan 0.000 0.271 486 P C -0.791 176.517 177.300 0.012 0.000 1.218 486 P CA -0.148 62.950 63.100 -0.003 0.000 0.780 486 P CB 0.609 32.310 31.700 0.002 0.000 0.901 495 V N 3.737 123.658 119.914 0.012 0.000 2.495 495 V HA 0.735 4.857 4.120 0.004 0.000 0.298 495 V C 0.044 176.137 176.094 -0.001 0.000 1.031 495 V CA -0.556 61.750 62.300 0.009 0.000 0.871 495 V CB 1.533 33.369 31.823 0.022 0.000 0.988 495 V HN 0.568 nan 8.190 nan 0.000 0.432 496 V N 2.314 122.213 119.914 -0.025 0.000 2.914 496 V HA 0.686 4.808 4.120 0.004 0.000 0.314 496 V C -0.210 175.848 176.094 -0.061 0.000 1.084 496 V CA -0.927 61.347 62.300 -0.043 0.000 0.963 496 V CB 1.986 33.766 31.823 -0.071 0.000 1.025 496 V HN 0.876 nan 8.190 nan 0.000 0.432 497 M N 2.488 122.040 119.600 -0.080 0.000 2.202 497 M HA 0.740 5.222 4.480 0.004 0.000 0.316 497 M C -0.057 176.151 176.300 -0.154 0.000 1.138 497 M CA 0.381 55.590 55.300 -0.152 0.000 1.151 497 M CB 1.327 33.793 32.600 -0.223 0.000 1.422 497 M HN 1.333 nan 8.290 nan 0.000 0.471 498 A N 1.979 124.691 122.820 -0.180 0.000 2.586 498 A HA 0.600 4.922 4.320 0.004 0.000 0.291 498 A C -1.840 175.666 177.584 -0.131 0.000 1.062 498 A CA -0.855 51.098 52.037 -0.141 0.000 0.666 498 A CB 1.484 20.401 19.000 -0.138 0.000 1.281 498 A HN 0.659 nan 8.150 nan 0.000 0.421 499 E N 0.275 120.425 120.200 -0.085 0.000 2.176 499 E HA 0.617 4.970 4.350 0.004 0.000 0.267 499 E C -0.698 175.895 176.600 -0.012 0.000 0.893 499 E CA -0.405 55.961 56.400 -0.057 0.000 0.761 499 E CB 2.036 31.712 29.700 -0.040 0.000 1.133 499 E HN 0.985 nan 8.360 nan 0.000 0.409 500 A N 2.879 125.688 122.820 -0.018 0.000 2.318 500 A HA 0.515 4.837 4.320 0.004 0.000 0.317 500 A C -0.392 177.267 177.584 0.125 0.000 1.159 500 A CA -0.680 51.381 52.037 0.040 0.000 0.799 500 A CB 0.946 19.803 19.000 -0.238 0.000 1.194 500 A HN 0.332 nan 8.150 nan 0.000 0.479 501 V N 2.415 122.487 119.914 0.263 0.000 2.406 501 V HA 0.526 4.649 4.120 0.004 0.000 0.272 501 V C 1.370 177.617 176.094 0.255 0.000 1.043 501 V CA 1.114 63.529 62.300 0.191 0.000 0.915 501 V CB 0.568 32.464 31.823 0.122 0.000 0.988 501 V HN 1.901 nan 8.190 nan 0.000 0.466 502 G N 4.689 113.587 108.800 0.163 0.000 2.153 502 G HA2 -0.289 3.673 3.960 0.004 0.000 0.252 502 G HA3 -0.289 3.673 3.960 0.004 0.000 0.252 502 G C 0.705 175.743 174.900 0.231 0.000 0.994 502 G CA 0.510 45.704 45.100 0.157 0.000 0.698 502 G HN 0.785 nan 8.290 nan 0.000 0.521 503 I N 0.752 121.442 120.570 0.199 0.000 2.454 503 I HA 0.063 4.235 4.170 0.004 0.000 0.254 503 I C 1.066 177.210 176.117 0.045 0.000 1.156 503 I CA 1.273 62.610 61.300 0.062 0.000 1.433 503 I CB 0.088 37.940 38.000 -0.248 0.000 1.082 503 I HN 0.208 nan 8.210 nan 0.000 0.432 504 D N 0.565 120.989 120.400 0.039 0.000 2.411 504 D HA 0.217 4.859 4.640 0.004 0.000 0.225 504 D C 1.425 177.744 176.300 0.032 0.000 1.156 504 D CA 0.550 54.562 54.000 0.021 0.000 0.874 504 D CB 1.135 41.941 40.800 0.011 0.000 1.034 504 D HN 0.261 nan 8.370 nan 0.000 0.502 505 K N 3.388 123.803 120.400 0.025 0.000 2.107 505 K HA -0.213 4.109 4.320 0.004 0.000 0.211 505 K C 1.329 177.936 176.600 0.011 0.000 1.049 505 K CA 1.919 58.218 56.287 0.020 0.000 0.927 505 K CB -0.683 31.815 32.500 -0.003 0.000 0.714 505 K HN 0.552 nan 8.250 nan 0.000 0.452 506 D N -0.148 120.255 120.400 0.004 0.000 2.348 506 D HA -0.039 4.603 4.640 0.004 0.000 0.216 506 D C 0.071 176.375 176.300 0.006 0.000 0.970 506 D CA 0.763 54.764 54.000 0.001 0.000 0.889 506 D CB 0.315 41.112 40.800 -0.004 0.000 0.912 506 D HN 0.316 nan 8.370 nan 0.000 0.524 507 K N 0.468 120.876 120.400 0.014 0.000 3.022 507 K HA 0.231 4.553 4.320 0.004 0.000 0.178 507 K C -2.035 174.582 176.600 0.027 0.000 1.089 507 K CA -1.726 54.571 56.287 0.017 0.000 0.916 507 K CB 1.436 33.945 32.500 0.015 0.000 1.159 507 K HN -0.113 nan 8.250 nan 0.000 0.592 508 P HA -0.226 nan 4.420 nan 0.000 0.218 508 P C 0.955 178.275 177.300 0.034 0.000 1.146 508 P CA 1.702 64.821 63.100 0.031 0.000 0.820 508 P CB 0.345 32.055 31.700 0.017 0.000 0.778 509 K N -2.055 118.360 120.400 0.026 0.000 2.373 509 K HA 0.427 4.749 4.320 0.004 0.000 0.202 509 K C 0.796 177.412 176.600 0.027 0.000 1.025 509 K CA 0.677 56.979 56.287 0.024 0.000 1.115 509 K CB -0.794 31.715 32.500 0.014 0.000 0.858 509 K HN 0.303 nan 8.250 nan 0.000 0.525 510 E N 0.375 120.593 120.200 0.030 0.000 2.200 510 E HA 0.684 5.036 4.350 0.004 0.000 0.283 510 E C -0.059 176.561 176.600 0.034 0.000 1.015 510 E CA -0.373 56.043 56.400 0.026 0.000 0.819 510 E CB 1.096 30.808 29.700 0.020 0.000 1.081 510 E HN 0.854 nan 8.360 nan 0.000 0.397 511 A N 2.059 124.895 122.820 0.026 0.000 2.320 511 A HA 0.586 4.908 4.320 0.004 0.000 0.287 511 A C -0.140 177.448 177.584 0.007 0.000 1.181 511 A CA -0.360 51.692 52.037 0.025 0.000 0.831 511 A CB 0.462 19.472 19.000 0.017 0.000 1.102 511 A HN 0.727 nan 8.150 nan 0.000 0.513 512 V N 2.784 122.697 119.914 -0.002 0.000 2.435 512 V HA 0.318 4.440 4.120 0.004 0.000 0.290 512 V C 0.529 176.597 176.094 -0.043 0.000 1.030 512 V CA -0.469 61.820 62.300 -0.017 0.000 0.881 512 V CB 1.741 33.551 31.823 -0.022 0.000 0.983 512 V HN 0.906 nan 8.190 nan 0.000 0.445 513 T N 5.358 119.885 114.554 -0.045 0.000 2.799 513 T HA 0.434 4.786 4.350 0.004 0.000 0.296 513 T C 0.094 174.751 174.700 -0.072 0.000 0.947 513 T CA 0.003 62.037 62.100 -0.110 0.000 1.141 513 T CB 0.657 69.427 68.868 -0.163 0.000 0.891 513 T HN 0.735 nan 8.240 nan 0.000 0.533 514 V N 0.520 120.370 119.914 -0.107 0.000 3.139 514 V HA 1.054 5.177 4.120 0.004 0.000 0.310 514 V C -0.679 175.395 176.094 -0.034 0.000 1.260 514 V CA -1.548 60.735 62.300 -0.028 0.000 1.064 514 V CB 1.606 33.383 31.823 -0.076 0.000 1.160 514 V HN 0.889 nan 8.190 nan 0.000 0.470 515 A N 0.148 122.985 122.820 0.030 0.000 2.356 515 A HA 0.872 5.194 4.320 0.004 0.000 0.310 515 A C -0.991 176.584 177.584 -0.015 0.000 1.075 515 A CA -0.610 51.450 52.037 0.039 0.000 0.746 515 A CB 1.672 20.752 19.000 0.134 0.000 1.221 515 A HN 1.340 nan 8.150 nan 0.000 0.443 516 V N 2.229 122.114 119.914 -0.049 0.000 2.540 516 V HA 0.476 4.598 4.120 0.004 0.000 0.302 516 V C 0.008 176.081 176.094 -0.034 0.000 1.035 516 V CA -0.683 61.575 62.300 -0.070 0.000 0.873 516 V CB 1.757 33.465 31.823 -0.191 0.000 0.992 516 V HN 0.906 nan 8.190 nan 0.000 0.428 517 K N 5.706 126.113 120.400 0.011 0.000 2.182 517 K HA 0.862 5.185 4.320 0.004 0.000 0.262 517 K C -0.663 175.989 176.600 0.087 0.000 0.957 517 K CA -0.555 55.753 56.287 0.035 0.000 0.842 517 K CB 1.416 33.936 32.500 0.033 0.000 1.099 517 K HN 0.861 nan 8.250 nan 0.000 0.438 518 M N 1.843 121.498 119.600 0.092 0.000 2.813 518 M HA 0.414 4.896 4.480 0.004 0.000 0.270 518 M C -1.487 174.867 176.300 0.090 0.000 1.267 518 M CA -1.126 54.266 55.300 0.153 0.000 0.822 518 M CB 1.078 33.845 32.600 0.279 0.000 1.671 518 M HN 0.285 nan 8.290 nan 0.000 0.468 519 L N 1.855 123.126 121.223 0.081 0.000 2.417 519 L HA 0.417 4.760 4.340 0.004 0.000 0.268 519 L C 0.130 177.028 176.870 0.046 0.000 1.158 519 L CA -0.438 54.430 54.840 0.046 0.000 0.819 519 L CB 0.666 42.741 42.059 0.028 0.000 1.112 519 L HN 0.680 nan 8.230 nan 0.000 0.458 520 K N 0.796 121.214 120.400 0.029 0.000 2.126 520 K HA 0.033 4.355 4.320 0.004 0.000 0.257 520 K C 0.441 177.054 176.600 0.022 0.000 1.007 520 K CA -0.636 55.667 56.287 0.026 0.000 0.928 520 K CB 0.849 33.360 32.500 0.017 0.000 1.013 520 K HN 0.457 nan 8.250 nan 0.000 0.473 521 D N 1.569 121.982 120.400 0.021 0.000 2.190 521 D HA -0.177 4.465 4.640 0.004 0.000 0.200 521 D C 0.623 176.929 176.300 0.011 0.000 0.992 521 D CA 1.448 55.458 54.000 0.017 0.000 0.854 521 D CB 0.089 40.898 40.800 0.016 0.000 0.936 521 D HN 0.580 nan 8.370 nan 0.000 0.462 522 D N -0.864 119.541 120.400 0.009 0.000 2.427 522 D HA 0.231 4.874 4.640 0.004 0.000 0.224 522 D C 0.208 176.510 176.300 0.003 0.000 1.157 522 D CA -0.340 53.663 54.000 0.005 0.000 0.828 522 D CB -0.580 40.223 40.800 0.004 0.000 0.974 522 D HN 0.133 nan 8.370 nan 0.000 0.498 523 A N 0.687 123.510 122.820 0.004 0.000 2.492 523 A HA 0.453 4.776 4.320 0.004 0.000 0.236 523 A C 0.951 178.534 177.584 -0.003 0.000 1.078 523 A CA 0.289 52.327 52.037 0.001 0.000 0.773 523 A CB 0.019 19.021 19.000 0.004 0.000 1.023 523 A HN 0.418 nan 8.150 nan 0.000 0.504 524 T N -1.906 112.644 114.554 -0.006 0.000 2.922 524 T HA 0.416 4.768 4.350 0.004 0.000 0.281 524 T C 0.922 175.615 174.700 -0.011 0.000 1.005 524 T CA 0.218 62.312 62.100 -0.009 0.000 0.982 524 T CB 1.164 70.025 68.868 -0.011 0.000 1.158 524 T HN 0.738 nan 8.240 nan 0.000 0.566 525 E N -0.074 120.118 120.200 -0.013 0.000 2.106 525 E HA -0.208 4.145 4.350 0.004 0.000 0.192 525 E C 1.842 178.431 176.600 -0.018 0.000 0.984 525 E CA 1.254 57.645 56.400 -0.015 0.000 0.806 525 E CB -0.079 29.612 29.700 -0.016 0.000 0.750 525 E HN 0.824 nan 8.360 nan 0.000 0.458 526 E N 0.069 120.257 120.200 -0.020 0.000 2.150 526 E HA -0.198 4.154 4.350 0.004 0.000 0.193 526 E C 1.419 178.005 176.600 -0.023 0.000 0.985 526 E CA 1.230 57.616 56.400 -0.024 0.000 0.814 526 E CB 0.086 29.770 29.700 -0.026 0.000 0.752 526 E HN 0.283 nan 8.360 nan 0.000 0.466 527 D N 0.505 120.894 120.400 -0.018 0.000 2.144 527 D HA -0.154 4.488 4.640 0.004 0.000 0.199 527 D C 1.940 178.232 176.300 -0.014 0.000 0.984 527 D CA 0.558 54.549 54.000 -0.015 0.000 0.834 527 D CB -0.090 40.705 40.800 -0.009 0.000 0.955 527 D HN 0.215 nan 8.370 nan 0.000 0.465 528 L N 1.119 122.333 121.223 -0.015 0.000 2.023 528 L HA -0.128 4.215 4.340 0.004 0.000 0.205 528 L C 2.292 179.150 176.870 -0.021 0.000 1.073 528 L CA 1.933 56.763 54.840 -0.016 0.000 0.745 528 L CB -0.984 41.065 42.059 -0.017 0.000 0.900 528 L HN 0.001 nan 8.230 nan 0.000 0.435 529 S N -1.395 114.290 115.700 -0.025 0.000 2.399 529 S HA -0.186 4.286 4.470 0.004 0.000 0.231 529 S C 1.712 176.292 174.600 -0.034 0.000 1.022 529 S CA 1.148 59.330 58.200 -0.030 0.000 0.983 529 S CB -0.840 62.342 63.200 -0.031 0.000 0.803 529 S HN 0.500 nan 8.310 nan 0.000 0.480 530 D N 1.493 121.873 120.400 -0.033 0.000 2.097 530 D HA -0.011 4.631 4.640 0.004 0.000 0.195 530 D C 1.848 178.129 176.300 -0.031 0.000 0.989 530 D CA 0.775 54.753 54.000 -0.036 0.000 0.827 530 D CB -0.544 40.235 40.800 -0.035 0.000 0.966 530 D HN 0.316 nan 8.370 nan 0.000 0.456 531 L N 0.390 121.600 121.223 -0.022 0.000 2.046 531 L HA -0.125 4.218 4.340 0.004 0.000 0.208 531 L C 2.200 179.053 176.870 -0.028 0.000 1.077 531 L CA 1.274 56.104 54.840 -0.016 0.000 0.747 531 L CB -0.473 41.584 42.059 -0.004 0.000 0.896 531 L HN -0.095 nan 8.230 nan 0.000 0.432 532 V N -1.353 118.542 119.914 -0.032 0.000 2.307 532 V HA -0.268 3.854 4.120 0.004 0.000 0.245 532 V C 2.735 178.797 176.094 -0.054 0.000 1.045 532 V CA 1.792 64.068 62.300 -0.041 0.000 1.024 532 V CB -0.684 31.118 31.823 -0.036 0.000 0.651 532 V HN 0.628 nan 8.190 nan 0.000 0.449 533 S N -0.563 115.108 115.700 -0.049 0.000 2.370 533 S HA -0.308 4.164 4.470 0.004 0.000 0.226 533 S C 2.093 176.658 174.600 -0.058 0.000 1.033 533 S CA 2.278 60.446 58.200 -0.054 0.000 1.011 533 S CB -0.319 62.851 63.200 -0.050 0.000 0.852 533 S HN 0.733 nan 8.310 nan 0.000 0.457 534 E N 0.179 120.352 120.200 -0.045 0.000 2.058 534 E HA -0.229 4.123 4.350 0.004 0.000 0.194 534 E C 2.208 178.753 176.600 -0.091 0.000 0.997 534 E CA 1.579 57.962 56.400 -0.028 0.000 0.801 534 E CB -0.355 29.343 29.700 -0.002 0.000 0.746 534 E HN 0.698 nan 8.360 nan 0.000 0.450 535 M N 0.427 119.963 119.600 -0.107 0.000 2.086 535 M HA -0.189 4.293 4.480 0.004 0.000 0.261 535 M C 1.846 178.001 176.300 -0.242 0.000 1.067 535 M CA 1.690 56.883 55.300 -0.178 0.000 1.116 535 M CB -0.019 32.497 32.600 -0.140 0.000 1.348 535 M HN 0.024 nan 8.290 nan 0.000 0.407 536 E N 0.258 120.355 120.200 -0.173 0.000 2.110 536 E HA -0.182 4.170 4.350 0.004 0.000 0.193 536 E C 2.023 178.521 176.600 -0.169 0.000 0.988 536 E CA 1.276 57.577 56.400 -0.165 0.000 0.804 536 E CB -0.385 29.256 29.700 -0.099 0.000 0.745 536 E HN 0.563 nan 8.360 nan 0.000 0.458 537 M N -0.166 119.344 119.600 -0.151 0.000 2.086 537 M HA -0.056 4.427 4.480 0.004 0.000 0.261 537 M C 2.365 178.508 176.300 -0.261 0.000 1.067 537 M CA 1.252 56.464 55.300 -0.146 0.000 1.116 537 M CB -0.831 31.723 32.600 -0.076 0.000 1.348 537 M HN 0.135 nan 8.290 nan 0.000 0.407 538 M N -0.452 118.925 119.600 -0.372 0.000 2.202 538 M HA -0.231 4.252 4.480 0.004 0.000 0.262 538 M C 2.032 178.096 176.300 -0.393 0.000 1.063 538 M CA 1.514 56.524 55.300 -0.483 0.000 1.097 538 M CB -0.508 31.803 32.600 -0.481 0.000 1.382 538 M HN 0.218 nan 8.290 nan 0.000 0.413 539 K N 0.270 120.419 120.400 -0.418 0.000 2.002 539 K HA -0.139 4.183 4.320 0.004 0.000 0.209 539 K C 2.050 178.591 176.600 -0.098 0.000 1.048 539 K CA 1.521 57.580 56.287 -0.381 0.000 0.930 539 K CB -0.280 31.980 32.500 -0.401 0.000 0.714 539 K HN 0.350 nan 8.250 nan 0.000 0.438 540 M N 1.133 120.676 119.600 -0.094 0.000 2.117 540 M HA -0.188 4.294 4.480 0.004 0.000 0.262 540 M C 1.766 178.062 176.300 -0.006 0.000 1.065 540 M CA 1.463 56.748 55.300 -0.026 0.000 1.114 540 M CB -0.044 32.534 32.600 -0.036 0.000 1.361 540 M HN 0.035 nan 8.290 nan 0.000 0.408 541 I N 0.929 121.470 120.570 -0.048 0.000 2.087 541 I HA -0.154 4.018 4.170 0.004 0.000 0.240 541 I C 1.604 177.824 176.117 0.171 0.000 1.054 541 I CA 1.912 63.220 61.300 0.012 0.000 1.311 541 I CB -2.181 35.765 38.000 -0.090 0.000 1.024 541 I HN 0.607 nan 8.210 nan 0.000 0.402 542 G N -1.175 107.713 108.800 0.148 0.000 2.525 542 G HA2 0.142 4.105 3.960 0.004 0.000 0.685 542 G HA3 0.142 4.105 3.960 0.004 0.000 0.685 542 G C -0.343 174.645 174.900 0.146 0.000 1.290 542 G CA -0.191 45.041 45.100 0.219 0.000 0.915 542 G HN 0.518 nan 8.290 nan 0.000 0.548 543 K N 0.042 120.483 120.400 0.068 0.000 2.143 543 K HA 0.803 5.125 4.320 0.004 0.000 0.272 543 K C -0.044 176.424 176.600 -0.220 0.000 1.001 543 K CA 0.155 56.421 56.287 -0.035 0.000 0.915 543 K CB 1.374 33.866 32.500 -0.014 0.000 1.047 543 K HN 1.596 nan 8.250 nan 0.000 0.458 544 H N 0.769 119.653 119.070 -0.311 0.000 3.085 544 H HA 0.284 4.843 4.556 0.004 0.000 0.356 544 H C 0.103 175.308 175.328 -0.205 0.000 1.178 544 H CA -0.529 55.271 56.048 -0.413 0.000 1.214 544 H CB 2.150 31.519 29.762 -0.656 0.000 1.881 544 H HN 0.733 nan 8.280 nan 0.000 0.538 545 K N 2.509 122.592 120.400 -0.529 0.000 2.280 545 K HA -0.085 4.237 4.320 0.004 0.000 0.202 545 K C -0.097 176.502 176.600 -0.002 0.000 1.047 545 K CA 1.385 57.536 56.287 -0.226 0.000 0.942 545 K CB 0.137 32.473 32.500 -0.273 0.000 0.739 545 K HN 0.476 nan 8.250 nan 0.000 0.457 546 N N 0.118 118.986 118.700 0.281 0.000 2.389 546 N HA 0.240 4.982 4.740 0.004 0.000 0.260 546 N C -1.194 174.398 175.510 0.137 0.000 1.191 546 N CA -0.108 53.046 53.050 0.174 0.000 0.885 546 N CB 0.806 39.377 38.487 0.140 0.000 1.162 546 N HN 0.009 nan 8.380 nan 0.000 0.512 547 I N 0.801 121.457 120.570 0.143 0.000 2.512 547 I HA 0.253 4.425 4.170 0.004 0.000 0.287 547 I C -0.460 175.718 176.117 0.103 0.000 1.069 547 I CA -0.966 60.425 61.300 0.151 0.000 1.056 547 I CB 1.951 40.045 38.000 0.156 0.000 1.229 547 I HN -0.049 nan 8.210 nan 0.000 0.429 548 I N 5.062 125.711 120.570 0.131 0.000 2.906 548 I HA -0.148 4.025 4.170 0.004 0.000 0.301 548 I C 0.516 176.654 176.117 0.035 0.000 1.221 548 I CA 0.697 62.043 61.300 0.078 0.000 1.435 548 I CB -0.426 37.641 38.000 0.110 0.000 1.345 548 I HN 0.618 nan 8.210 nan 0.000 0.558 549 N N 5.856 124.566 118.700 0.016 0.000 2.488 549 N HA 0.157 4.899 4.740 0.004 0.000 0.274 549 N C -0.767 174.745 175.510 0.005 0.000 1.111 549 N CA -0.410 52.646 53.050 0.009 0.000 0.974 549 N CB 0.676 39.175 38.487 0.019 0.000 1.089 549 N HN 0.414 nan 8.380 nan 0.000 0.465 550 L N 4.664 125.880 121.223 -0.012 0.000 2.281 550 L HA 0.311 4.653 4.340 0.004 0.000 0.285 550 L C 0.224 177.182 176.870 0.147 0.000 1.074 550 L CA 0.266 55.081 54.840 -0.042 0.000 0.817 550 L CB 0.459 42.354 42.059 -0.274 0.000 1.168 550 L HN 0.718 nan 8.230 nan 0.000 0.434 551 L N 4.730 126.023 121.223 0.117 0.000 2.357 551 L HA 0.524 4.866 4.340 0.004 0.000 0.211 551 L C 1.047 178.060 176.870 0.239 0.000 1.075 551 L CA 0.487 55.417 54.840 0.152 0.000 0.830 551 L CB -0.226 41.832 42.059 -0.001 0.000 0.996 551 L HN 0.844 nan 8.230 nan 0.000 0.467 552 G N -0.763 108.166 108.800 0.216 0.000 2.320 552 G HA2 0.603 4.565 3.960 0.004 0.000 0.296 552 G HA3 0.603 4.565 3.960 0.004 0.000 0.296 552 G C -2.222 172.795 174.900 0.194 0.000 1.306 552 G CA 0.061 45.342 45.100 0.302 0.000 0.836 552 G HN 0.102 nan 8.290 nan 0.000 0.517 553 A N -1.512 121.461 122.820 0.255 0.000 2.566 553 A HA 0.620 4.942 4.320 0.004 0.000 0.297 553 A C -0.935 176.789 177.584 0.233 0.000 1.059 553 A CA -0.300 51.855 52.037 0.197 0.000 0.691 553 A CB 1.147 20.215 19.000 0.112 0.000 1.282 553 A HN 1.628 nan 8.150 nan 0.000 0.401 554 C N 2.564 121.996 119.300 0.220 0.000 2.206 554 C HA 0.550 5.012 4.460 0.004 0.000 0.324 554 C C 1.679 176.687 174.990 0.029 0.000 1.120 554 C CA 0.354 59.467 59.018 0.158 0.000 1.546 554 C CB -0.735 27.136 27.740 0.218 0.000 2.023 554 C HN 0.952 nan 8.230 nan 0.000 0.448 555 T N -1.247 113.324 114.554 0.029 0.000 3.010 555 T HA 0.124 4.477 4.350 0.004 0.000 0.257 555 T C 0.408 175.093 174.700 -0.025 0.000 1.020 555 T CA 0.227 62.323 62.100 -0.008 0.000 0.938 555 T CB 0.203 69.082 68.868 0.017 0.000 1.049 555 T HN 0.549 nan 8.240 nan 0.000 0.522 556 Q N 1.771 121.560 119.800 -0.019 0.000 2.257 556 Q HA 0.313 4.656 4.340 0.004 0.000 0.262 556 Q C -0.548 175.427 176.000 -0.042 0.000 0.997 556 Q CA -0.399 55.389 55.803 -0.024 0.000 0.873 556 Q CB 1.035 29.769 28.738 -0.008 0.000 1.312 556 Q HN 0.350 nan 8.270 nan 0.000 0.450 557 D N 1.130 121.507 120.400 -0.039 0.000 2.829 557 D HA -0.156 4.486 4.640 0.004 0.000 0.219 557 D C 0.341 176.604 176.300 -0.061 0.000 1.239 557 D CA 1.701 55.676 54.000 -0.041 0.000 0.685 557 D CB -0.976 39.807 40.800 -0.029 0.000 0.950 557 D HN 0.819 nan 8.370 nan 0.000 0.398 558 G N -0.114 108.634 108.800 -0.087 0.000 2.359 558 G HA2 0.330 4.292 3.960 0.004 0.000 0.293 558 G HA3 0.330 4.292 3.960 0.004 0.000 0.293 558 G C -2.958 171.824 174.900 -0.196 0.000 1.300 558 G CA -0.794 44.228 45.100 -0.130 0.000 0.888 558 G HN 0.116 nan 8.290 nan 0.000 0.541 559 P HA 0.432 nan 4.420 nan 0.000 0.272 559 P C -0.405 176.606 177.300 -0.481 0.000 1.223 559 P CA -0.402 62.507 63.100 -0.318 0.000 0.784 559 P CB 1.326 32.864 31.700 -0.269 0.000 0.923 560 L N 3.695 124.771 121.223 -0.246 0.000 2.361 560 L HA 0.218 4.561 4.340 0.004 0.000 0.278 560 L C -1.050 175.807 176.870 -0.022 0.000 1.113 560 L CA -0.039 54.713 54.840 -0.147 0.000 0.849 560 L CB -0.871 41.160 42.059 -0.046 0.000 1.155 560 L HN 0.162 nan 8.230 nan 0.000 0.452 561 Y N 4.495 124.811 120.300 0.028 0.000 2.350 561 Y HA 0.515 5.067 4.550 0.004 0.000 0.338 561 Y C -0.250 175.662 175.900 0.020 0.000 0.961 561 Y CA -1.311 56.806 58.100 0.028 0.000 1.100 561 Y CB 1.854 40.344 38.460 0.050 0.000 1.179 561 Y HN 0.269 nan 8.280 nan 0.000 0.454 562 V N 5.906 125.917 119.914 0.161 0.000 2.328 562 V HA 0.377 4.500 4.120 0.004 0.000 0.278 562 V C 0.037 176.153 176.094 0.037 0.000 1.021 562 V CA -0.732 61.607 62.300 0.064 0.000 0.838 562 V CB 0.709 32.543 31.823 0.018 0.000 0.999 562 V HN 0.559 nan 8.190 nan 0.000 0.447 563 I N 6.518 127.101 120.570 0.022 0.000 2.312 563 I HA 0.519 4.691 4.170 0.004 0.000 0.291 563 I C 0.087 176.189 176.117 -0.025 0.000 1.031 563 I CA -0.410 60.875 61.300 -0.025 0.000 1.293 563 I CB 1.339 39.285 38.000 -0.090 0.000 1.403 563 I HN 0.534 nan 8.210 nan 0.000 0.484 564 V N 2.248 122.154 119.914 -0.014 0.000 3.126 564 V HA 0.518 4.640 4.120 0.004 0.000 0.314 564 V C -0.135 175.971 176.094 0.021 0.000 1.138 564 V CA -0.983 61.318 62.300 0.001 0.000 1.034 564 V CB 1.819 33.648 31.823 0.010 0.000 1.075 564 V HN 0.841 nan 8.190 nan 0.000 0.442 565 E N 1.268 121.484 120.200 0.026 0.000 2.452 565 E HA 0.025 4.377 4.350 0.004 0.000 0.261 565 E C -1.344 175.300 176.600 0.073 0.000 0.987 565 E CA -0.315 56.109 56.400 0.040 0.000 0.926 565 E CB 0.459 30.169 29.700 0.017 0.000 0.934 565 E HN 0.804 nan 8.360 nan 0.000 0.452 566 Y N 3.708 123.991 120.300 -0.029 0.000 2.393 566 Y HA 0.383 4.936 4.550 0.004 0.000 0.338 566 Y C -0.631 175.255 175.900 -0.023 0.000 1.029 566 Y CA -0.736 57.348 58.100 -0.026 0.000 1.239 566 Y CB 0.848 39.291 38.460 -0.029 0.000 1.170 566 Y HN 0.529 nan 8.280 nan 0.000 0.515 567 A N 4.822 127.270 122.820 -0.621 0.000 2.444 567 A HA 0.353 4.675 4.320 0.004 0.000 0.332 567 A C 1.046 178.116 177.584 -0.857 0.000 1.430 567 A CA 0.009 51.712 52.037 -0.556 0.000 0.975 567 A CB -0.418 18.409 19.000 -0.287 0.000 1.147 567 A HN 0.998 nan 8.150 nan 0.000 0.524 568 S N 2.186 117.355 115.700 -0.885 0.000 2.462 568 S HA -0.175 4.297 4.470 0.004 0.000 0.243 568 S C 1.071 175.542 174.600 -0.215 0.000 1.003 568 S CA 1.608 59.468 58.200 -0.566 0.000 0.970 568 S CB -0.273 62.833 63.200 -0.158 0.000 0.762 568 S HN 0.684 nan 8.310 nan 0.000 0.510 569 K N 1.375 121.661 120.400 -0.189 0.000 2.397 569 K HA 0.397 4.719 4.320 0.004 0.000 0.202 569 K C 1.030 177.612 176.600 -0.029 0.000 1.022 569 K CA 0.205 56.458 56.287 -0.055 0.000 1.141 569 K CB 0.287 32.777 32.500 -0.016 0.000 0.857 569 K HN 0.506 nan 8.250 nan 0.000 0.514 570 G N 2.465 111.216 108.800 -0.082 0.000 2.750 570 G HA2 -0.307 3.656 3.960 0.004 0.000 0.228 570 G HA3 -0.307 3.656 3.960 0.004 0.000 0.228 570 G C -0.618 174.250 174.900 -0.053 0.000 1.367 570 G CA -0.393 44.685 45.100 -0.036 0.000 0.871 570 G HN 0.544 nan 8.290 nan 0.000 0.560 571 N N -0.621 118.067 118.700 -0.020 0.000 2.513 571 N HA 0.444 5.186 4.740 0.004 0.000 0.274 571 N C 1.351 176.861 175.510 -0.001 0.000 1.189 571 N CA -0.078 52.954 53.050 -0.030 0.000 0.975 571 N CB 1.078 39.554 38.487 -0.018 0.000 1.157 571 N HN 0.942 nan 8.380 nan 0.000 0.465 572 L N 0.797 122.001 121.223 -0.032 0.000 2.081 572 L HA -0.152 4.190 4.340 0.004 0.000 0.212 572 L C 2.402 179.325 176.870 0.089 0.000 1.080 572 L CA 1.754 56.599 54.840 0.008 0.000 0.754 572 L CB -0.754 41.283 42.059 -0.037 0.000 0.893 572 L HN 0.831 nan 8.230 nan 0.000 0.433 573 R N -0.925 119.613 120.500 0.063 0.000 2.073 573 R HA -0.193 4.149 4.340 0.004 0.000 0.234 573 R C 2.121 178.468 176.300 0.079 0.000 1.134 573 R CA 1.655 57.802 56.100 0.078 0.000 0.952 573 R CB -0.088 30.259 30.300 0.078 0.000 0.850 573 R HN 0.307 nan 8.270 nan 0.000 0.433 574 E N -0.347 119.899 120.200 0.077 0.000 2.072 574 E HA -0.182 4.170 4.350 0.004 0.000 0.191 574 E C 1.529 178.182 176.600 0.089 0.000 0.985 574 E CA 1.173 57.614 56.400 0.069 0.000 0.801 574 E CB -0.509 29.228 29.700 0.061 0.000 0.750 574 E HN 0.396 nan 8.360 nan 0.000 0.452 575 Y N 0.956 121.242 120.300 -0.024 0.000 2.053 575 Y HA -0.261 4.291 4.550 0.004 0.000 0.277 575 Y C 1.927 177.804 175.900 -0.038 0.000 1.159 575 Y CA 1.859 59.939 58.100 -0.033 0.000 1.125 575 Y CB -0.436 37.998 38.460 -0.044 0.000 0.969 575 Y HN -0.003 nan 8.280 nan 0.000 0.492 576 L N -0.088 121.179 121.223 0.074 0.000 2.012 576 L HA -0.286 4.057 4.340 0.004 0.000 0.210 576 L C 2.618 179.434 176.870 -0.091 0.000 1.073 576 L CA 1.933 56.740 54.840 -0.054 0.000 0.748 576 L CB -0.608 41.454 42.059 0.004 0.000 0.891 576 L HN 0.221 nan 8.230 nan 0.000 0.431 577 R N -0.239 120.239 120.500 -0.037 0.000 2.152 577 R HA -0.109 4.233 4.340 0.004 0.000 0.232 577 R C 2.378 178.644 176.300 -0.057 0.000 1.117 577 R CA 1.067 57.146 56.100 -0.035 0.000 0.981 577 R CB -0.428 29.873 30.300 0.001 0.000 0.870 577 R HN 0.374 nan 8.270 nan 0.000 0.451 578 A N 2.091 124.864 122.820 -0.079 0.000 1.877 578 A HA -0.134 4.188 4.320 0.004 0.000 0.216 578 A C 1.480 178.989 177.584 -0.125 0.000 1.186 578 A CA 1.068 53.050 52.037 -0.091 0.000 0.620 578 A CB -0.155 18.786 19.000 -0.099 0.000 0.822 578 A HN 0.173 nan 8.150 nan 0.000 0.443 579 R N 0.458 120.841 120.500 -0.196 0.000 3.081 579 R HA 0.226 4.568 4.340 0.004 0.000 0.280 579 R C -0.595 175.627 176.300 -0.130 0.000 1.372 579 R CA -0.151 55.838 56.100 -0.185 0.000 1.242 579 R CB -0.654 29.478 30.300 -0.279 0.000 1.316 579 R HN 0.387 nan 8.270 nan 0.000 0.585 580 R N 1.852 122.295 120.500 -0.094 0.000 2.308 580 R HA 0.283 4.626 4.340 0.004 0.000 0.305 580 R C -1.679 174.589 176.300 -0.054 0.000 1.053 580 R CA -1.446 54.613 56.100 -0.069 0.000 0.957 580 R CB 0.340 30.608 30.300 -0.053 0.000 1.022 580 R HN 0.086 nan 8.270 nan 0.000 0.461 596 E N 0.117 120.252 120.200 -0.109 0.000 2.186 596 E HA 0.721 5.073 4.350 0.004 0.000 0.255 596 E C 0.428 176.968 176.600 -0.099 0.000 0.881 596 E CA -0.152 56.199 56.400 -0.080 0.000 0.752 596 E CB 0.505 30.173 29.700 -0.053 0.000 1.176 596 E HN 1.878 nan 8.360 nan 0.000 0.421 597 Q N 2.695 122.446 119.800 -0.082 0.000 2.943 597 Q HA 0.109 4.451 4.340 0.004 0.000 0.398 597 Q C 0.619 176.575 176.000 -0.073 0.000 1.173 597 Q CA 0.709 56.466 55.803 -0.077 0.000 1.154 597 Q CB -0.529 28.180 28.738 -0.047 0.000 1.158 597 Q HN 0.732 nan 8.270 nan 0.000 0.479 598 M N 2.879 122.429 119.600 -0.084 0.000 2.211 598 M HA 0.293 4.776 4.480 0.004 0.000 0.356 598 M C 0.787 177.075 176.300 -0.021 0.000 1.216 598 M CA -0.031 55.230 55.300 -0.066 0.000 1.134 598 M CB 0.941 33.483 32.600 -0.097 0.000 1.564 598 M HN 0.997 nan 8.290 nan 0.000 0.463 599 T N -0.938 113.617 114.554 0.002 0.000 2.918 599 T HA 0.291 4.644 4.350 0.004 0.000 0.283 599 T C 0.941 175.693 174.700 0.087 0.000 1.001 599 T CA -0.706 61.427 62.100 0.056 0.000 1.041 599 T CB 0.966 69.869 68.868 0.058 0.000 1.028 599 T HN 0.525 nan 8.240 nan 0.000 0.511 600 F N 1.802 121.768 119.950 0.025 0.000 2.115 600 F HA -0.108 4.420 4.527 0.003 0.000 0.300 600 F C 2.416 178.266 175.800 0.083 0.000 1.092 600 F CA 2.146 60.193 58.000 0.077 0.000 1.245 600 F CB -0.232 38.821 39.000 0.087 0.000 0.995 600 F HN 0.771 nan 8.300 nan 0.000 0.481 601 K N 0.167 120.589 120.400 0.038 0.000 2.057 601 K HA -0.203 4.119 4.320 0.004 0.000 0.207 601 K C 1.753 178.289 176.600 -0.107 0.000 1.049 601 K CA 1.942 58.193 56.287 -0.059 0.000 0.931 601 K CB -0.444 32.085 32.500 0.048 0.000 0.714 601 K HN 0.273 nan 8.250 nan 0.000 0.440 602 D N 1.227 121.586 120.400 -0.068 0.000 2.104 602 D HA -0.182 4.460 4.640 0.004 0.000 0.194 602 D C 2.135 178.356 176.300 -0.132 0.000 0.994 602 D CA 1.182 55.146 54.000 -0.061 0.000 0.830 602 D CB -0.251 40.533 40.800 -0.027 0.000 0.959 602 D HN 0.261 nan 8.370 nan 0.000 0.452 603 L N 0.634 121.709 121.223 -0.246 0.000 1.989 603 L HA -0.176 4.166 4.340 0.004 0.000 0.211 603 L C 2.702 179.341 176.870 -0.385 0.000 1.071 603 L CA 0.809 55.366 54.840 -0.471 0.000 0.749 603 L CB -0.592 40.989 42.059 -0.798 0.000 0.890 603 L HN -0.068 nan 8.230 nan 0.000 0.431 604 V N -1.002 118.741 119.914 -0.286 0.000 2.332 604 V HA -0.313 3.809 4.120 0.004 0.000 0.248 604 V C 2.715 178.815 176.094 0.011 0.000 1.055 604 V CA 2.045 64.299 62.300 -0.077 0.000 1.038 604 V CB -0.485 31.199 31.823 -0.232 0.000 0.651 604 V HN 0.472 nan 8.190 nan 0.000 0.450 605 S N -1.129 114.555 115.700 -0.027 0.000 2.356 605 S HA -0.282 4.191 4.470 0.004 0.000 0.223 605 S C 2.156 176.815 174.600 0.100 0.000 1.032 605 S CA 1.983 60.218 58.200 0.059 0.000 1.005 605 S CB -0.693 62.520 63.200 0.021 0.000 0.867 605 S HN 0.726 nan 8.310 nan 0.000 0.449 606 C N 1.218 120.523 119.300 0.007 0.000 2.413 606 C HA -0.078 4.384 4.460 0.004 0.000 0.276 606 C C 2.776 177.788 174.990 0.037 0.000 1.236 606 C CA 1.952 60.964 59.018 -0.010 0.000 1.735 606 C CB -1.888 25.803 27.740 -0.082 0.000 2.031 606 C HN 0.707 nan 8.230 nan 0.000 0.474 607 T N -0.607 113.984 114.554 0.061 0.000 2.708 607 T HA -0.173 4.179 4.350 0.004 0.000 0.266 607 T C 1.498 176.382 174.700 0.307 0.000 1.037 607 T CA 1.942 64.149 62.100 0.177 0.000 1.146 607 T CB -0.677 68.343 68.868 0.254 0.000 0.865 607 T HN 0.739 nan 8.240 nan 0.000 0.435 608 Y N 2.199 122.581 120.300 0.136 0.000 2.097 608 Y HA -0.236 4.316 4.550 0.002 0.000 0.282 608 Y C 2.543 178.511 175.900 0.112 0.000 1.152 608 Y CA 1.501 59.673 58.100 0.120 0.000 1.136 608 Y CB -0.630 37.870 38.460 0.067 0.000 0.975 608 Y HN 0.251 nan 8.280 nan 0.000 0.498 609 Q N -0.054 119.754 119.800 0.013 0.000 2.061 609 Q HA -0.220 4.122 4.340 0.004 0.000 0.204 609 Q C 2.348 178.310 176.000 -0.063 0.000 0.984 609 Q CA 2.218 57.969 55.803 -0.087 0.000 0.846 609 Q CB -0.402 28.350 28.738 0.022 0.000 0.902 609 Q HN 0.524 nan 8.270 nan 0.000 0.421 610 L N 0.062 121.314 121.223 0.048 0.000 2.131 610 L HA -0.173 4.170 4.340 0.004 0.000 0.210 610 L C 2.483 179.437 176.870 0.139 0.000 1.092 610 L CA 0.827 55.738 54.840 0.118 0.000 0.759 610 L CB -0.555 41.613 42.059 0.182 0.000 0.903 610 L HN 0.228 nan 8.230 nan 0.000 0.435 611 A N -0.118 122.778 122.820 0.126 0.000 1.898 611 A HA -0.159 4.163 4.320 0.004 0.000 0.216 611 A C 2.412 179.844 177.584 -0.254 0.000 1.181 611 A CA 1.113 53.052 52.037 -0.164 0.000 0.620 611 A CB -0.357 18.572 19.000 -0.118 0.000 0.819 611 A HN 0.253 nan 8.150 nan 0.000 0.442 612 R N -0.739 119.595 120.500 -0.276 0.000 2.073 612 R HA -0.131 4.211 4.340 0.004 0.000 0.234 612 R C 2.407 178.537 176.300 -0.282 0.000 1.134 612 R CA 1.404 57.356 56.100 -0.247 0.000 0.952 612 R CB -1.065 29.078 30.300 -0.263 0.000 0.850 612 R HN 0.536 nan 8.270 nan 0.000 0.433 613 G N 0.921 109.552 108.800 -0.281 0.000 2.418 613 G HA2 -0.226 3.736 3.960 0.004 0.000 0.217 613 G HA3 -0.226 3.736 3.960 0.004 0.000 0.217 613 G C 1.431 176.121 174.900 -0.350 0.000 1.158 613 G CA 0.431 45.289 45.100 -0.403 0.000 0.771 613 G HN 0.097 nan 8.290 nan 0.000 0.545 614 M N 0.492 119.833 119.600 -0.430 0.000 2.319 614 M HA 0.064 4.546 4.480 0.004 0.000 0.265 614 M C 2.190 178.051 176.300 -0.730 0.000 1.068 614 M CA 0.798 55.646 55.300 -0.754 0.000 1.118 614 M CB -0.677 31.014 32.600 -1.514 0.000 1.395 614 M HN 0.508 nan 8.290 nan 0.000 0.435 615 E N -0.377 119.548 120.200 -0.458 0.000 2.028 615 E HA -0.248 4.105 4.350 0.004 0.000 0.191 615 E C 2.084 178.587 176.600 -0.162 0.000 0.988 615 E CA 1.242 57.524 56.400 -0.196 0.000 0.799 615 E CB -0.286 29.363 29.700 -0.086 0.000 0.755 615 E HN 0.461 nan 8.360 nan 0.000 0.447 616 Y N 0.774 120.909 120.300 -0.275 0.000 2.128 616 Y HA -0.248 4.304 4.550 0.004 0.000 0.284 616 Y C 2.147 177.953 175.900 -0.157 0.000 1.154 616 Y CA 1.608 59.583 58.100 -0.208 0.000 1.149 616 Y CB -0.368 37.882 38.460 -0.350 0.000 0.976 616 Y HN 0.164 nan 8.280 nan 0.000 0.505 617 L N 0.687 121.829 121.223 -0.135 0.000 2.013 617 L HA -0.220 4.123 4.340 0.004 0.000 0.212 617 L C 2.553 179.342 176.870 -0.134 0.000 1.073 617 L CA 2.227 57.019 54.840 -0.079 0.000 0.753 617 L CB -1.372 40.705 42.059 0.029 0.000 0.890 617 L HN 0.365 nan 8.230 nan 0.000 0.432 618 A N -1.406 121.302 122.820 -0.186 0.000 1.930 618 A HA -0.194 4.129 4.320 0.004 0.000 0.217 618 A C 2.445 179.828 177.584 -0.336 0.000 1.175 618 A CA 1.818 53.677 52.037 -0.295 0.000 0.627 618 A CB -0.981 17.837 19.000 -0.303 0.000 0.815 618 A HN 0.627 nan 8.150 nan 0.000 0.443 619 S N -0.881 114.644 115.700 -0.292 0.000 2.447 619 S HA -0.131 4.342 4.470 0.004 0.000 0.233 619 S C 1.353 175.805 174.600 -0.248 0.000 1.006 619 S CA 1.146 59.195 58.200 -0.252 0.000 0.957 619 S CB -0.260 62.794 63.200 -0.243 0.000 0.773 619 S HN 0.510 nan 8.310 nan 0.000 0.507 620 Q N 0.851 120.459 119.800 -0.319 0.000 2.282 620 Q HA 0.259 4.601 4.340 0.004 0.000 0.205 620 Q C 0.974 176.939 176.000 -0.059 0.000 0.915 620 Q CA 0.855 56.521 55.803 -0.227 0.000 0.949 620 Q CB -0.512 28.037 28.738 -0.315 0.000 1.035 620 Q HN 0.869 nan 8.270 nan 0.000 0.484 621 K N -0.699 119.706 120.400 0.009 0.000 3.129 621 K HA -0.193 4.129 4.320 0.004 0.000 0.273 621 K C -0.057 176.664 176.600 0.201 0.000 1.123 621 K CA 0.972 57.354 56.287 0.158 0.000 0.800 621 K CB -2.904 29.652 32.500 0.094 0.000 1.238 621 K HN 0.499 nan 8.250 nan 0.000 0.492 622 C N 0.722 120.157 119.300 0.225 0.000 2.382 622 C HA 0.901 5.363 4.460 0.004 0.000 0.327 622 C C 0.192 175.363 174.990 0.301 0.000 1.250 622 C CA -0.587 58.553 59.018 0.203 0.000 1.707 622 C CB 0.186 28.012 27.740 0.144 0.000 2.272 622 C HN 1.019 nan 8.230 nan 0.000 0.506 623 I N 4.621 125.320 120.570 0.216 0.000 2.378 623 I HA 0.374 4.546 4.170 0.004 0.000 0.291 623 I C 1.034 177.249 176.117 0.164 0.000 0.992 623 I CA -0.420 61.035 61.300 0.259 0.000 1.154 623 I CB 1.089 39.228 38.000 0.232 0.000 1.315 623 I HN 0.805 nan 8.210 nan 0.000 0.448 624 H N 6.903 126.046 119.070 0.122 0.000 2.307 624 H HA 0.028 4.586 4.556 0.003 0.000 0.303 624 H C 0.977 176.244 175.328 -0.103 0.000 1.073 624 H CA 2.136 58.173 56.048 -0.019 0.000 1.338 624 H CB 0.398 30.119 29.762 -0.068 0.000 1.389 624 H HN 0.838 nan 8.280 nan 0.000 0.503 625 R N -0.876 119.708 120.500 0.141 0.000 3.785 625 R HA -0.184 4.159 4.340 0.004 0.000 0.476 625 R C -0.292 176.081 176.300 0.121 0.000 0.905 625 R CA 1.314 57.345 56.100 -0.114 0.000 1.412 625 R CB -1.495 28.507 30.300 -0.497 0.000 2.077 625 R HN 0.334 nan 8.270 nan 0.000 0.504 626 D N 0.095 120.715 120.400 0.367 0.000 2.837 626 D HA 0.186 4.828 4.640 0.004 0.000 0.340 626 D C -0.980 175.355 176.300 0.057 0.000 1.451 626 D CA -0.421 53.693 54.000 0.190 0.000 0.798 626 D CB 0.388 41.230 40.800 0.070 0.000 1.169 626 D HN -0.011 nan 8.370 nan 0.000 0.449 627 L N 1.564 122.776 121.223 -0.018 0.000 2.455 627 L HA 0.578 4.920 4.340 0.004 0.000 0.272 627 L C -0.064 176.747 176.870 -0.098 0.000 1.174 627 L CA 0.467 55.186 54.840 -0.201 0.000 0.869 627 L CB 0.560 42.626 42.059 0.013 0.000 1.130 627 L HN 0.265 nan 8.230 nan 0.000 0.474 628 A N 3.413 126.130 122.820 -0.172 0.000 2.569 628 A HA 0.628 4.950 4.320 0.004 0.000 0.292 628 A C 0.378 177.916 177.584 -0.076 0.000 1.032 628 A CA -0.127 51.813 52.037 -0.160 0.000 0.669 628 A CB -0.023 18.547 19.000 -0.715 0.000 1.290 628 A HN 0.904 nan 8.150 nan 0.000 0.422 629 A N 0.812 123.663 122.820 0.052 0.000 1.940 629 A HA -0.155 4.167 4.320 0.004 0.000 0.219 629 A C 1.885 179.457 177.584 -0.019 0.000 1.176 629 A CA 2.105 54.160 52.037 0.029 0.000 0.631 629 A CB -0.633 18.426 19.000 0.099 0.000 0.814 629 A HN 1.200 nan 8.150 nan 0.000 0.446 630 R N -0.446 120.027 120.500 -0.045 0.000 2.285 630 R HA 0.012 4.354 4.340 0.004 0.000 0.213 630 R C 0.634 176.883 176.300 -0.084 0.000 1.068 630 R CA 1.585 57.649 56.100 -0.060 0.000 1.004 630 R CB -0.641 29.606 30.300 -0.088 0.000 0.873 630 R HN 0.596 nan 8.270 nan 0.000 0.467 631 N N 0.412 119.043 118.700 -0.115 0.000 2.273 631 N HA 0.147 4.889 4.740 0.004 0.000 0.231 631 N C -1.325 174.123 175.510 -0.103 0.000 1.134 631 N CA -0.347 52.638 53.050 -0.108 0.000 0.856 631 N CB 1.290 39.697 38.487 -0.133 0.000 1.068 631 N HN -0.079 nan 8.380 nan 0.000 0.510 632 V N 1.801 121.664 119.914 -0.086 0.000 2.540 632 V HA 0.439 4.561 4.120 0.004 0.000 0.302 632 V C -0.218 175.826 176.094 -0.083 0.000 1.035 632 V CA -0.669 61.581 62.300 -0.083 0.000 0.873 632 V CB 2.237 34.007 31.823 -0.087 0.000 0.992 632 V HN 0.103 nan 8.190 nan 0.000 0.428 633 L N 4.276 125.448 121.223 -0.085 0.000 2.334 633 L HA 0.752 5.094 4.340 0.004 0.000 0.272 633 L C -0.572 176.197 176.870 -0.170 0.000 1.020 633 L CA -0.953 53.819 54.840 -0.114 0.000 0.812 633 L CB 2.120 44.126 42.059 -0.089 0.000 1.264 633 L HN 0.452 nan 8.230 nan 0.000 0.439 634 V N 1.296 121.069 119.914 -0.234 0.000 2.443 634 V HA 0.391 4.513 4.120 0.004 0.000 0.293 634 V C 0.262 176.199 176.094 -0.261 0.000 1.021 634 V CA -0.276 61.836 62.300 -0.312 0.000 0.848 634 V CB 1.929 33.385 31.823 -0.611 0.000 0.998 634 V HN 0.938 nan 8.190 nan 0.000 0.424 635 T N 2.345 116.776 114.554 -0.204 0.000 2.667 635 T HA 0.155 4.508 4.350 0.004 0.000 0.305 635 T C 1.062 175.680 174.700 -0.137 0.000 1.022 635 T CA 0.805 62.801 62.100 -0.173 0.000 0.995 635 T CB 0.631 69.427 68.868 -0.120 0.000 1.026 635 T HN 0.784 nan 8.240 nan 0.000 0.527 636 E N 0.621 120.761 120.200 -0.099 0.000 2.160 636 E HA -0.148 4.204 4.350 0.004 0.000 0.195 636 E C 1.311 177.894 176.600 -0.027 0.000 0.991 636 E CA 1.340 57.713 56.400 -0.046 0.000 0.810 636 E CB -0.371 29.318 29.700 -0.018 0.000 0.742 636 E HN 0.625 nan 8.360 nan 0.000 0.466 637 N N 1.181 119.858 118.700 -0.038 0.000 2.322 637 N HA 0.012 4.754 4.740 0.004 0.000 0.216 637 N C -0.481 175.010 175.510 -0.033 0.000 1.144 637 N CA 0.328 53.364 53.050 -0.024 0.000 0.830 637 N CB 0.163 38.637 38.487 -0.023 0.000 1.034 637 N HN 0.167 nan 8.380 nan 0.000 0.484 638 N N -0.309 118.356 118.700 -0.059 0.000 2.714 638 N HA -0.146 4.596 4.740 0.004 0.000 0.250 638 N C -0.626 174.817 175.510 -0.112 0.000 1.117 638 N CA 0.403 53.395 53.050 -0.095 0.000 0.719 638 N CB -1.620 36.867 38.487 0.000 0.000 1.081 638 N HN 0.067 nan 8.380 nan 0.000 0.557 639 V N 1.655 121.507 119.914 -0.104 0.000 2.530 639 V HA 0.205 4.328 4.120 0.004 0.000 0.282 639 V C 1.038 177.064 176.094 -0.113 0.000 1.048 639 V CA -0.235 62.016 62.300 -0.082 0.000 0.997 639 V CB 1.305 33.091 31.823 -0.061 0.000 0.987 639 V HN 0.094 nan 8.190 nan 0.000 0.477 640 M N 5.116 124.663 119.600 -0.088 0.000 2.211 640 M HA 0.433 4.915 4.480 0.004 0.000 0.356 640 M C -0.237 176.030 176.300 -0.056 0.000 1.216 640 M CA 0.163 55.406 55.300 -0.095 0.000 1.134 640 M CB 0.282 32.843 32.600 -0.066 0.000 1.564 640 M HN 0.535 nan 8.290 nan 0.000 0.463 641 K N 3.338 123.702 120.400 -0.060 0.000 2.601 641 K HA 0.532 4.855 4.320 0.004 0.000 0.249 641 K C -0.980 175.620 176.600 -0.000 0.000 0.966 641 K CA -0.481 55.798 56.287 -0.013 0.000 0.827 641 K CB 2.086 34.577 32.500 -0.015 0.000 1.178 641 K HN 0.597 nan 8.250 nan 0.000 0.437 642 I N 2.804 123.392 120.570 0.031 0.000 2.618 642 I HA 0.116 4.288 4.170 0.004 0.000 0.284 642 I C 0.532 176.712 176.117 0.105 0.000 1.146 642 I CA 0.398 61.700 61.300 0.004 0.000 1.425 642 I CB 0.780 38.782 38.000 0.003 0.000 1.383 642 I HN 0.733 nan 8.210 nan 0.000 0.562 643 A N 4.218 127.045 122.820 0.012 0.000 2.548 643 A HA 0.519 4.841 4.320 0.004 0.000 0.282 643 A C -0.372 177.202 177.584 -0.016 0.000 1.288 643 A CA -0.435 51.666 52.037 0.106 0.000 0.748 643 A CB 0.727 19.775 19.000 0.079 0.000 1.339 643 A HN 0.681 nan 8.150 nan 0.000 0.475 644 D N -1.477 118.964 120.400 0.068 0.000 3.205 644 D HA -0.154 4.488 4.640 0.004 0.000 0.227 644 D C -0.710 175.485 176.300 -0.174 0.000 1.171 644 D CA 0.583 54.585 54.000 0.003 0.000 0.929 644 D CB -1.176 39.609 40.800 -0.025 0.000 0.900 644 D HN 0.402 nan 8.370 nan 0.000 0.404 645 F N -0.007 119.870 119.950 -0.121 0.000 2.696 645 F HA 0.309 4.838 4.527 0.003 0.000 0.296 645 F C 2.317 177.986 175.800 -0.219 0.000 1.181 645 F CA 0.294 58.137 58.000 -0.261 0.000 1.411 645 F CB 0.297 39.191 39.000 -0.177 0.000 1.014 645 F HN 0.343 nan 8.300 nan 0.000 0.512 646 G N -0.381 108.374 108.800 -0.074 0.000 2.708 646 G HA2 -0.074 3.889 3.960 0.004 0.000 0.210 646 G HA3 -0.074 3.889 3.960 0.004 0.000 0.210 646 G C 1.244 176.081 174.900 -0.105 0.000 1.141 646 G CA 0.592 45.652 45.100 -0.067 0.000 0.788 646 G HN 0.482 nan 8.290 nan 0.000 0.531 647 L N -0.734 120.385 121.223 -0.174 0.000 3.174 647 L HA 0.387 4.730 4.340 0.004 0.000 0.283 647 L C 1.432 178.179 176.870 -0.206 0.000 1.187 647 L CA -0.400 54.335 54.840 -0.174 0.000 1.018 647 L CB 0.438 42.395 42.059 -0.171 0.000 1.433 647 L HN 0.133 nan 8.230 nan 0.000 0.593 648 A N 1.187 123.869 122.820 -0.229 0.000 2.507 648 A HA 0.474 4.796 4.320 0.004 0.000 0.235 648 A C 0.159 177.696 177.584 -0.079 0.000 1.070 648 A CA 0.630 52.573 52.037 -0.157 0.000 0.768 648 A CB 0.279 19.271 19.000 -0.014 0.000 1.011 648 A HN 0.378 nan 8.150 nan 0.000 0.502 649 R N -0.322 120.146 120.500 -0.054 0.000 2.781 649 R HA 0.311 4.653 4.340 0.004 0.000 0.269 649 R C -1.435 174.865 176.300 0.001 0.000 1.025 649 R CA -0.860 55.214 56.100 -0.043 0.000 0.914 649 R CB 1.425 31.675 30.300 -0.083 0.000 1.236 649 R HN 0.842 nan 8.270 nan 0.000 0.465 650 D N 1.366 121.764 120.400 -0.004 0.000 2.308 650 D HA 0.021 4.664 4.640 0.004 0.000 0.251 650 D C 1.040 177.353 176.300 0.022 0.000 1.127 650 D CA -0.124 53.888 54.000 0.020 0.000 0.876 650 D CB 1.321 42.126 40.800 0.009 0.000 1.176 650 D HN 0.394 nan 8.370 nan 0.000 0.446 651 I N 4.486 125.082 120.570 0.043 0.000 2.381 651 I HA -0.294 3.878 4.170 0.004 0.000 0.255 651 I C 1.415 177.571 176.117 0.064 0.000 1.140 651 I CA 1.413 62.728 61.300 0.025 0.000 1.404 651 I CB -0.174 37.825 38.000 -0.002 0.000 1.075 651 I HN 0.411 nan 8.210 nan 0.000 0.433 652 N N 0.320 119.058 118.700 0.062 0.000 2.412 652 N HA -0.047 4.696 4.740 0.004 0.000 0.184 652 N C 0.454 175.977 175.510 0.022 0.000 1.101 652 N CA 0.236 53.339 53.050 0.089 0.000 0.881 652 N CB -0.323 38.209 38.487 0.074 0.000 0.969 652 N HN 0.354 nan 8.380 nan 0.000 0.459 653 N N 1.360 120.041 118.700 -0.032 0.000 3.301 653 N HA 0.162 4.904 4.740 0.004 0.000 0.289 653 N C -1.419 173.987 175.510 -0.173 0.000 1.343 653 N CA -0.006 52.986 53.050 -0.098 0.000 1.136 653 N CB -0.118 38.328 38.487 -0.067 0.000 1.402 653 N HN -0.072 nan 8.380 nan 0.000 0.516 654 I N 0.498 120.865 120.570 -0.338 0.000 2.534 654 I HA 0.188 4.360 4.170 0.004 0.000 0.288 654 I C -0.545 175.087 176.117 -0.808 0.000 1.077 654 I CA -0.641 60.397 61.300 -0.437 0.000 1.051 654 I CB 2.003 39.842 38.000 -0.269 0.000 1.234 654 I HN 0.173 nan 8.210 nan 0.000 0.425 655 D N 6.691 126.808 120.400 -0.471 0.000 2.545 655 D HA 0.079 4.721 4.640 0.004 0.000 0.227 655 D C -0.423 175.674 176.300 -0.338 0.000 1.150 655 D CA -0.071 53.693 54.000 -0.393 0.000 1.046 655 D CB -0.020 40.669 40.800 -0.186 0.000 1.098 655 D HN 0.170 nan 8.370 nan 0.000 0.502 656 Y N 0.889 121.069 120.300 -0.200 0.000 2.852 656 Y HA -0.156 4.398 4.550 0.006 0.000 0.343 656 Y C 1.094 176.743 175.900 -0.419 0.000 1.280 656 Y CA 0.083 57.897 58.100 -0.478 0.000 1.604 656 Y CB -0.761 37.290 38.460 -0.682 0.000 1.216 656 Y HN 0.382 nan 8.280 nan 0.000 0.541 657 Y N -0.756 119.638 120.300 0.157 0.000 4.936 657 Y HA -0.334 4.217 4.550 0.002 0.000 0.260 657 Y C 1.164 177.099 175.900 0.058 0.000 0.928 657 Y CA 0.253 58.412 58.100 0.099 0.000 1.869 657 Y CB -1.707 36.812 38.460 0.098 0.000 1.344 657 Y HN 0.608 nan 8.280 nan 0.000 0.521 658 K N 1.959 122.435 120.400 0.127 0.000 2.322 658 K HA 0.674 4.996 4.320 0.004 0.000 0.283 658 K C 0.767 177.401 176.600 0.055 0.000 1.042 658 K CA 0.360 56.689 56.287 0.070 0.000 0.958 658 K CB 0.637 33.145 32.500 0.012 0.000 0.984 658 K HN 0.384 nan 8.250 nan 0.000 0.473 659 K N 0.667 121.096 120.400 0.047 0.000 2.211 659 K HA -0.127 4.195 4.320 0.004 0.000 0.204 659 K C 2.085 178.688 176.600 0.005 0.000 1.047 659 K CA 2.453 58.758 56.287 0.030 0.000 0.935 659 K CB -0.957 31.556 32.500 0.022 0.000 0.728 659 K HN 1.078 nan 8.250 nan 0.000 0.452 660 T N -2.301 112.250 114.554 -0.004 0.000 3.129 660 T HA 0.088 4.441 4.350 0.004 0.000 0.251 660 T C 0.771 175.453 174.700 -0.030 0.000 1.117 660 T CA 0.400 62.487 62.100 -0.021 0.000 1.034 660 T CB -0.357 68.497 68.868 -0.024 0.000 0.968 660 T HN 0.280 nan 8.240 nan 0.000 0.526 661 T N 4.002 118.543 114.554 -0.021 0.000 2.884 661 T HA 0.245 4.597 4.350 0.004 0.000 0.298 661 T C 0.435 175.122 174.700 -0.021 0.000 0.998 661 T CA -0.428 61.654 62.100 -0.029 0.000 1.124 661 T CB 0.329 69.184 68.868 -0.021 0.000 0.931 661 T HN 0.390 nan 8.240 nan 0.000 0.531 662 N N 1.118 119.797 118.700 -0.034 0.000 2.741 662 N HA -0.150 4.592 4.740 0.004 0.000 0.250 662 N C 1.135 176.621 175.510 -0.039 0.000 1.115 662 N CA 0.975 54.010 53.050 -0.025 0.000 0.724 662 N CB -1.324 37.188 38.487 0.042 0.000 1.090 662 N HN 0.884 nan 8.380 nan 0.000 0.558 663 G N -0.592 108.177 108.800 -0.051 0.000 2.744 663 G HA2 -0.101 3.861 3.960 0.004 0.000 0.211 663 G HA3 -0.101 3.861 3.960 0.004 0.000 0.211 663 G C 1.264 176.131 174.900 -0.055 0.000 1.143 663 G CA 0.093 45.157 45.100 -0.061 0.000 0.788 663 G HN 0.347 nan 8.290 nan 0.000 0.534 664 R N -0.333 120.138 120.500 -0.049 0.000 2.546 664 R HA 0.313 4.656 4.340 0.004 0.000 0.320 664 R C -0.376 175.905 176.300 -0.032 0.000 1.021 664 R CA -0.219 55.855 56.100 -0.043 0.000 1.088 664 R CB 0.366 30.636 30.300 -0.050 0.000 1.278 664 R HN 0.233 nan 8.270 nan 0.000 0.557 665 L N 1.818 123.033 121.223 -0.014 0.000 2.295 665 L HA 0.432 4.774 4.340 0.004 0.000 0.285 665 L C -2.202 174.714 176.870 0.076 0.000 1.035 665 L CA -2.373 52.484 54.840 0.027 0.000 0.806 665 L CB 0.978 43.075 42.059 0.062 0.000 1.214 665 L HN -0.315 nan 8.230 nan 0.000 0.426 666 P HA -0.041 nan 4.420 nan 0.000 0.258 666 P C 1.048 178.548 177.300 0.333 0.000 1.187 666 P CA 0.003 63.226 63.100 0.204 0.000 0.767 666 P CB 0.728 32.520 31.700 0.153 0.000 0.770 667 V N 4.622 124.677 119.914 0.234 0.000 2.380 667 V HA -0.279 3.844 4.120 0.004 0.000 0.251 667 V C 1.858 178.149 176.094 0.329 0.000 1.063 667 V CA 1.834 64.264 62.300 0.218 0.000 1.055 667 V CB -0.767 31.090 31.823 0.058 0.000 0.657 667 V HN 0.617 nan 8.190 nan 0.000 0.455 668 K N -1.678 118.927 120.400 0.343 0.000 2.525 668 K HA -0.073 4.249 4.320 0.004 0.000 0.192 668 K C 1.359 178.006 176.600 0.079 0.000 1.029 668 K CA 0.668 57.033 56.287 0.130 0.000 1.029 668 K CB -0.019 32.416 32.500 -0.109 0.000 0.814 668 K HN 0.593 nan 8.250 nan 0.000 0.503 669 W N 0.042 121.523 121.300 0.301 0.000 2.714 669 W HA 0.256 4.917 4.660 0.003 0.000 0.353 669 W C 0.234 176.998 176.519 0.409 0.000 0.999 669 W CA -0.655 56.908 57.345 0.363 0.000 1.629 669 W CB 0.337 29.958 29.460 0.270 0.000 1.106 669 W HN -0.010 nan 8.180 nan 0.000 0.545 670 M N 1.664 121.544 119.600 0.467 0.000 2.185 670 M HA 0.470 4.952 4.480 0.004 0.000 0.357 670 M C 0.481 176.619 176.300 -0.270 0.000 1.260 670 M CA 0.187 55.632 55.300 0.242 0.000 1.124 670 M CB 0.968 33.731 32.600 0.272 0.000 1.600 670 M HN -0.118 nan 8.290 nan 0.000 0.467 671 A N 6.796 129.349 122.820 -0.446 0.000 2.425 671 A HA 0.354 4.676 4.320 0.004 0.000 0.249 671 A C -2.127 174.968 177.584 -0.815 0.000 1.084 671 A CA -1.327 50.051 52.037 -1.100 0.000 0.781 671 A CB -0.355 18.359 19.000 -0.477 0.000 1.019 671 A HN 0.759 nan 8.150 nan 0.000 0.490 672 P HA -0.242 nan 4.420 nan 0.000 0.215 672 P C 1.422 178.562 177.300 -0.267 0.000 1.157 672 P CA 1.738 64.439 63.100 -0.665 0.000 0.874 672 P CB 0.097 31.550 31.700 -0.412 0.000 0.790 673 E N 0.276 120.396 120.200 -0.133 0.000 2.209 673 E HA -0.203 4.149 4.350 0.004 0.000 0.196 673 E C 1.859 178.458 176.600 -0.001 0.000 0.993 673 E CA 1.715 58.125 56.400 0.016 0.000 0.819 673 E CB -1.240 28.465 29.700 0.008 0.000 0.745 673 E HN 0.161 nan 8.360 nan 0.000 0.477 674 A N 1.026 123.806 122.820 -0.067 0.000 1.978 674 A HA -0.116 4.206 4.320 0.004 0.000 0.220 674 A C 2.175 179.769 177.584 0.016 0.000 1.170 674 A CA 1.589 53.647 52.037 0.035 0.000 0.636 674 A CB -0.404 18.660 19.000 0.107 0.000 0.810 674 A HN 0.299 nan 8.150 nan 0.000 0.448 675 L N -2.539 118.635 121.223 -0.082 0.000 2.262 675 L HA 0.273 4.616 4.340 0.004 0.000 0.197 675 L C 2.024 178.837 176.870 -0.095 0.000 1.073 675 L CA 1.226 55.960 54.840 -0.176 0.000 0.800 675 L CB -0.569 41.242 42.059 -0.413 0.000 0.987 675 L HN 0.312 nan 8.230 nan 0.000 0.470 676 F N 0.204 120.240 119.950 0.142 0.000 2.171 676 F HA -0.143 4.385 4.527 0.002 0.000 0.300 676 F C 1.807 177.657 175.800 0.084 0.000 1.090 676 F CA 1.150 59.207 58.000 0.094 0.000 1.293 676 F CB -0.663 38.381 39.000 0.073 0.000 1.013 676 F HN 0.182 nan 8.300 nan 0.000 0.486 677 D N -1.084 119.471 120.400 0.259 0.000 2.433 677 D HA 0.074 4.716 4.640 0.004 0.000 0.211 677 D C 0.288 176.763 176.300 0.292 0.000 1.114 677 D CA 0.094 54.249 54.000 0.258 0.000 0.837 677 D CB 0.277 41.227 40.800 0.251 0.000 0.984 677 D HN -0.071 nan 8.370 nan 0.000 0.505 678 R N 0.229 120.840 120.500 0.185 0.000 3.422 678 R HA -0.126 4.216 4.340 0.004 0.000 0.267 678 R C -0.083 176.292 176.300 0.126 0.000 1.074 678 R CA 0.361 56.547 56.100 0.144 0.000 0.718 678 R CB -2.924 27.470 30.300 0.156 0.000 1.157 678 R HN 0.277 nan 8.270 nan 0.000 0.440 679 V N -3.719 116.276 119.914 0.135 0.000 3.074 679 V HA 0.884 5.006 4.120 0.004 0.000 0.314 679 V C -0.683 175.505 176.094 0.157 0.000 1.117 679 V CA -1.155 61.220 62.300 0.124 0.000 1.014 679 V CB 3.133 35.018 31.823 0.102 0.000 1.057 679 V HN 0.161 nan 8.190 nan 0.000 0.438 680 Y N 1.111 121.436 120.300 0.042 0.000 2.358 680 Y HA 0.654 5.209 4.550 0.007 0.000 0.324 680 Y C -0.093 175.813 175.900 0.010 0.000 1.123 680 Y CA 0.437 58.556 58.100 0.030 0.000 1.067 680 Y CB 1.998 40.470 38.460 0.020 0.000 1.230 680 Y HN 1.257 nan 8.280 nan 0.000 0.429 681 T N -0.444 114.013 114.554 -0.161 0.000 2.742 681 T HA 0.297 4.649 4.350 0.004 0.000 0.282 681 T C 0.540 175.183 174.700 -0.094 0.000 1.025 681 T CA -0.591 61.449 62.100 -0.101 0.000 1.020 681 T CB 1.207 70.033 68.868 -0.070 0.000 1.317 681 T HN 0.674 nan 8.240 nan 0.000 0.538 682 H N 0.192 119.333 119.070 0.117 0.000 2.421 682 H HA -0.010 4.547 4.556 0.001 0.000 0.298 682 H C 2.110 177.483 175.328 0.075 0.000 1.087 682 H CA 1.463 57.617 56.048 0.176 0.000 1.330 682 H CB -0.000 29.864 29.762 0.171 0.000 1.388 682 H HN 0.479 nan 8.280 nan 0.000 0.526 683 Q N 0.291 120.142 119.800 0.085 0.000 2.291 683 Q HA -0.027 4.315 4.340 0.004 0.000 0.205 683 Q C 2.285 178.286 176.000 0.002 0.000 0.970 683 Q CA 0.450 56.256 55.803 0.004 0.000 0.876 683 Q CB -0.071 28.673 28.738 0.011 0.000 0.935 683 Q HN 0.323 nan 8.270 nan 0.000 0.455 684 S N 1.111 116.731 115.700 -0.135 0.000 2.387 684 S HA -0.088 4.385 4.470 0.004 0.000 0.226 684 S C 1.294 175.905 174.600 0.019 0.000 1.026 684 S CA 0.854 58.866 58.200 -0.313 0.000 0.972 684 S CB 0.000 62.438 63.200 -1.270 0.000 0.814 684 S HN 0.314 nan 8.310 nan 0.000 0.477 685 D N 1.256 121.775 120.400 0.198 0.000 2.144 685 D HA -0.077 4.565 4.640 0.004 0.000 0.200 685 D C 2.170 178.769 176.300 0.499 0.000 0.978 685 D CA 1.081 55.393 54.000 0.520 0.000 0.833 685 D CB -0.479 40.745 40.800 0.707 0.000 0.961 685 D HN 0.371 nan 8.370 nan 0.000 0.470 686 V N -0.583 119.411 119.914 0.134 0.000 2.515 686 V HA -0.131 3.992 4.120 0.004 0.000 0.250 686 V C 2.059 178.276 176.094 0.204 0.000 1.058 686 V CA 1.169 63.390 62.300 -0.133 0.000 1.064 686 V CB -0.706 30.787 31.823 -0.549 0.000 0.675 686 V HN 0.300 nan 8.190 nan 0.000 0.461 687 W N 1.730 123.110 121.300 0.133 0.000 2.354 687 W HA -0.173 4.486 4.660 -0.001 0.000 0.315 687 W C 2.423 179.180 176.519 0.397 0.000 1.206 687 W CA 2.518 60.022 57.345 0.266 0.000 1.290 687 W CB -0.829 28.750 29.460 0.199 0.000 1.152 687 W HN 0.446 nan 8.180 nan 0.000 0.489 688 S N 0.832 116.967 115.700 0.724 0.000 2.383 688 S HA -0.240 4.232 4.470 0.004 0.000 0.229 688 S C 1.591 176.503 174.600 0.519 0.000 1.030 688 S CA 1.611 60.213 58.200 0.669 0.000 1.002 688 S CB -1.118 62.452 63.200 0.616 0.000 0.829 688 S HN 0.326 nan 8.310 nan 0.000 0.467 689 F N 2.657 122.820 119.950 0.355 0.000 2.161 689 F HA -0.048 4.483 4.527 0.007 0.000 0.300 689 F C 2.301 178.208 175.800 0.178 0.000 1.089 689 F CA 1.196 59.368 58.000 0.288 0.000 1.282 689 F CB -0.887 38.328 39.000 0.358 0.000 1.010 689 F HN 0.234 nan 8.300 nan 0.000 0.485 690 G N -0.165 108.755 108.800 0.200 0.000 2.440 690 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 690 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 690 G C 1.705 176.722 174.900 0.195 0.000 1.154 690 G CA 1.297 46.315 45.100 -0.136 0.000 0.767 690 G HN 0.337 nan 8.290 nan 0.000 0.552 691 V N 0.855 121.042 119.914 0.456 0.000 2.358 691 V HA -0.122 4.001 4.120 0.004 0.000 0.246 691 V C 2.657 178.945 176.094 0.323 0.000 1.047 691 V CA 1.545 64.061 62.300 0.361 0.000 1.035 691 V CB -0.549 31.337 31.823 0.105 0.000 0.658 691 V HN 0.363 nan 8.190 nan 0.000 0.452 692 L N -0.370 121.003 121.223 0.249 0.000 2.042 692 L HA -0.190 4.152 4.340 0.004 0.000 0.210 692 L C 2.291 179.173 176.870 0.021 0.000 1.076 692 L CA 2.050 56.965 54.840 0.125 0.000 0.749 692 L CB -0.536 41.473 42.059 -0.084 0.000 0.893 692 L HN 0.220 nan 8.230 nan 0.000 0.432 693 M N -2.344 117.209 119.600 -0.078 0.000 2.117 693 M HA -0.259 4.224 4.480 0.004 0.000 0.262 693 M C 2.202 178.664 176.300 0.270 0.000 1.065 693 M CA 2.264 57.588 55.300 0.039 0.000 1.114 693 M CB -0.681 31.917 32.600 -0.003 0.000 1.361 693 M HN 0.519 nan 8.290 nan 0.000 0.408 694 W N 1.701 123.076 121.300 0.126 0.000 2.363 694 W HA -0.186 4.475 4.660 0.002 0.000 0.296 694 W C 2.025 178.622 176.519 0.130 0.000 1.212 694 W CA 1.714 59.164 57.345 0.175 0.000 1.260 694 W CB -0.055 29.536 29.460 0.219 0.000 1.131 694 W HN 0.223 nan 8.180 nan 0.000 0.530 695 E N 0.016 120.441 120.200 0.374 0.000 2.051 695 E HA -0.252 4.100 4.350 0.004 0.000 0.192 695 E C 2.112 178.719 176.600 0.011 0.000 0.991 695 E CA 1.801 58.334 56.400 0.223 0.000 0.799 695 E CB -0.528 29.354 29.700 0.302 0.000 0.748 695 E HN 0.358 nan 8.360 nan 0.000 0.449 696 I N 0.348 120.911 120.570 -0.011 0.000 2.099 696 I HA -0.270 3.902 4.170 0.004 0.000 0.239 696 I C 1.981 177.909 176.117 -0.316 0.000 1.066 696 I CA 1.325 62.520 61.300 -0.175 0.000 1.324 696 I CB -0.254 37.593 38.000 -0.254 0.000 1.037 696 I HN 0.033 nan 8.210 nan 0.000 0.401 697 F N 0.680 120.549 119.950 -0.134 0.000 2.699 697 F HA -0.111 4.419 4.527 0.005 0.000 0.298 697 F C 2.400 178.053 175.800 -0.246 0.000 1.154 697 F CA 1.222 59.130 58.000 -0.154 0.000 1.457 697 F CB -0.595 38.336 39.000 -0.115 0.000 1.106 697 F HN 0.172 nan 8.300 nan 0.000 0.585 698 T N -3.149 111.245 114.554 -0.265 0.000 3.069 698 T HA 0.219 4.571 4.350 0.004 0.000 0.252 698 T C 0.731 175.304 174.700 -0.213 0.000 1.053 698 T CA -0.155 61.721 62.100 -0.373 0.000 0.964 698 T CB -0.472 67.925 68.868 -0.784 0.000 1.005 698 T HN 0.182 nan 8.240 nan 0.000 0.532 699 L N 0.857 121.981 121.223 -0.164 0.000 3.548 699 L HA -0.173 4.169 4.340 0.004 0.000 0.443 699 L C 1.138 177.970 176.870 -0.063 0.000 1.286 699 L CA 0.396 55.168 54.840 -0.113 0.000 0.863 699 L CB -2.244 39.754 42.059 -0.101 0.000 1.734 699 L HN 0.717 nan 8.230 nan 0.000 0.873 700 G N -1.154 107.626 108.800 -0.033 0.000 2.142 700 G HA2 -0.106 3.857 3.960 0.004 0.000 0.225 700 G HA3 -0.106 3.857 3.960 0.004 0.000 0.225 700 G C 0.564 175.508 174.900 0.073 0.000 1.015 700 G CA 0.120 45.245 45.100 0.042 0.000 0.716 700 G HN 1.112 nan 8.290 nan 0.000 0.508 701 G N -0.211 108.602 108.800 0.022 0.000 2.594 701 G HA2 0.503 4.466 3.960 0.004 0.000 0.243 701 G HA3 0.503 4.466 3.960 0.004 0.000 0.243 701 G C 0.365 175.465 174.900 0.333 0.000 1.229 701 G CA 0.604 45.760 45.100 0.093 0.000 0.843 701 G HN 0.855 nan 8.290 nan 0.000 0.578 702 S N 2.886 118.788 115.700 0.337 0.000 2.465 702 S HA 0.377 4.850 4.470 0.004 0.000 0.279 702 S C -1.889 172.860 174.600 0.248 0.000 1.201 702 S CA -0.791 57.588 58.200 0.297 0.000 1.053 702 S CB 1.537 64.861 63.200 0.206 0.000 0.953 702 S HN 0.574 nan 8.310 nan 0.000 0.488 703 P HA 0.012 nan 4.420 nan 0.000 0.267 703 P C -0.801 176.233 177.300 -0.444 0.000 1.200 703 P CA -0.007 62.713 63.100 -0.635 0.000 0.772 703 P CB -0.063 31.136 31.700 -0.836 0.000 0.855 704 Y N -0.991 118.980 120.300 -0.549 0.000 3.001 704 Y HA -0.165 4.387 4.550 0.002 0.000 0.199 704 Y C -1.416 174.402 175.900 -0.135 0.000 1.320 704 Y CA -0.107 57.819 58.100 -0.289 0.000 0.974 704 Y CB -2.657 35.658 38.460 -0.241 0.000 1.291 704 Y HN 0.412 nan 8.280 nan 0.000 0.465 705 P HA 0.167 nan 4.420 nan 0.000 0.263 705 P C 1.201 178.541 177.300 0.066 0.000 1.195 705 P CA 1.712 64.856 63.100 0.073 0.000 0.762 705 P CB 1.272 33.045 31.700 0.123 0.000 0.799 706 G N 3.108 111.943 108.800 0.057 0.000 2.176 706 G HA2 -0.236 3.727 3.960 0.004 0.000 0.253 706 G HA3 -0.236 3.727 3.960 0.004 0.000 0.253 706 G C 0.063 174.975 174.900 0.020 0.000 0.979 706 G CA -0.178 44.945 45.100 0.039 0.000 0.641 706 G HN 0.538 nan 8.290 nan 0.000 0.530 707 I N 3.325 123.908 120.570 0.021 0.000 2.330 707 I HA 0.319 4.491 4.170 0.004 0.000 0.289 707 I C -1.737 174.375 176.117 -0.009 0.000 1.001 707 I CA -2.332 58.958 61.300 -0.016 0.000 1.193 707 I CB 1.758 39.726 38.000 -0.053 0.000 1.345 707 I HN -0.077 nan 8.210 nan 0.000 0.461 708 P HA 0.001 nan 4.420 nan 0.000 0.272 708 P C 1.093 178.385 177.300 -0.014 0.000 1.223 708 P CA -0.239 62.860 63.100 -0.001 0.000 0.784 708 P CB 1.434 33.132 31.700 -0.002 0.000 0.923 709 V N 0.199 120.114 119.914 0.002 0.000 2.469 709 V HA -0.262 3.860 4.120 0.004 0.000 0.251 709 V C 1.927 178.011 176.094 -0.016 0.000 1.064 709 V CA 1.875 64.173 62.300 -0.003 0.000 1.066 709 V CB -1.696 30.135 31.823 0.014 0.000 0.667 709 V HN 0.348 nan 8.190 nan 0.000 0.461 710 E N 1.768 121.957 120.200 -0.018 0.000 2.171 710 E HA -0.210 4.143 4.350 0.004 0.000 0.197 710 E C 2.079 178.675 176.600 -0.007 0.000 0.997 710 E CA 1.962 58.350 56.400 -0.020 0.000 0.810 710 E CB -0.267 29.424 29.700 -0.015 0.000 0.738 710 E HN 0.999 nan 8.360 nan 0.000 0.467 711 E N -0.308 119.885 120.200 -0.012 0.000 2.526 711 E HA 0.057 4.409 4.350 0.004 0.000 0.208 711 E C 1.563 178.150 176.600 -0.021 0.000 0.997 711 E CA -0.152 56.242 56.400 -0.010 0.000 0.961 711 E CB 0.032 29.714 29.700 -0.030 0.000 1.030 711 E HN 0.118 nan 8.360 nan 0.000 0.483 712 L N 0.609 121.816 121.223 -0.025 0.000 2.017 712 L HA -0.054 4.289 4.340 0.004 0.000 0.208 712 L C 1.776 178.644 176.870 -0.003 0.000 1.073 712 L CA 1.713 56.493 54.840 -0.100 0.000 0.745 712 L CB -0.521 41.438 42.059 -0.167 0.000 0.894 712 L HN 0.021 nan 8.230 nan 0.000 0.432 713 F N 0.298 120.191 119.950 -0.096 0.000 2.293 713 F HA -0.132 4.398 4.527 0.005 0.000 0.300 713 F C 2.525 178.396 175.800 0.118 0.000 1.086 713 F CA 1.542 59.555 58.000 0.022 0.000 1.375 713 F CB -0.538 38.480 39.000 0.029 0.000 1.045 713 F HN 0.182 nan 8.300 nan 0.000 0.516 714 K N 0.431 120.942 120.400 0.185 0.000 2.062 714 K HA -0.124 4.199 4.320 0.004 0.000 0.205 714 K C 2.041 178.659 176.600 0.031 0.000 1.051 714 K CA 1.113 57.456 56.287 0.094 0.000 0.941 714 K CB -0.229 32.302 32.500 0.052 0.000 0.719 714 K HN 0.249 nan 8.250 nan 0.000 0.440 715 L N 0.807 122.026 121.223 -0.006 0.000 2.046 715 L HA -0.188 4.154 4.340 0.004 0.000 0.208 715 L C 2.354 179.249 176.870 0.041 0.000 1.077 715 L CA 0.470 55.299 54.840 -0.018 0.000 0.747 715 L CB -0.366 41.606 42.059 -0.146 0.000 0.896 715 L HN 0.179 nan 8.230 nan 0.000 0.432 716 L N 0.204 121.415 121.223 -0.019 0.000 2.083 716 L HA -0.212 4.130 4.340 0.004 0.000 0.209 716 L C 2.527 179.402 176.870 0.008 0.000 1.083 716 L CA 1.695 56.518 54.840 -0.028 0.000 0.752 716 L CB -0.737 41.172 42.059 -0.250 0.000 0.899 716 L HN 0.195 nan 8.230 nan 0.000 0.433 717 K N -0.391 120.010 120.400 0.002 0.000 2.211 717 K HA -0.157 4.165 4.320 0.004 0.000 0.203 717 K C 1.598 178.181 176.600 -0.028 0.000 1.050 717 K CA 1.250 57.509 56.287 -0.047 0.000 0.945 717 K CB 0.072 32.496 32.500 -0.127 0.000 0.732 717 K HN 0.357 nan 8.250 nan 0.000 0.451 718 E N -1.329 118.875 120.200 0.006 0.000 2.489 718 E HA 0.062 4.414 4.350 0.004 0.000 0.193 718 E C 0.583 177.210 176.600 0.045 0.000 1.057 718 E CA 0.393 56.804 56.400 0.018 0.000 0.866 718 E CB 0.626 30.340 29.700 0.023 0.000 0.916 718 E HN 0.566 nan 8.360 nan 0.000 0.500 719 G N 1.431 110.269 108.800 0.064 0.000 2.179 719 G HA2 -0.281 3.682 3.960 0.004 0.000 0.220 719 G HA3 -0.281 3.682 3.960 0.004 0.000 0.220 719 G C 0.020 174.973 174.900 0.088 0.000 0.990 719 G CA 0.062 45.208 45.100 0.076 0.000 0.646 719 G HN 0.475 nan 8.290 nan 0.000 0.517 720 H N 1.664 120.749 119.070 0.025 0.000 2.928 720 H HA 0.628 5.187 4.556 0.005 0.000 0.338 720 H C 0.591 175.936 175.328 0.028 0.000 1.047 720 H CA 0.584 56.647 56.048 0.024 0.000 1.435 720 H CB 0.429 30.190 29.762 -0.001 0.000 1.428 720 H HN 0.247 nan 8.280 nan 0.000 0.590 721 R N 4.381 124.466 120.500 -0.692 0.000 2.740 721 R HA 0.238 4.580 4.340 0.004 0.000 0.273 721 R C -0.427 175.515 176.300 -0.596 0.000 0.998 721 R CA -0.995 54.804 56.100 -0.503 0.000 0.900 721 R CB 1.536 31.762 30.300 -0.124 0.000 1.223 721 R HN 0.739 nan 8.270 nan 0.000 0.466 722 M N 1.345 120.582 119.600 -0.605 0.000 2.250 722 M HA 0.061 4.544 4.480 0.004 0.000 0.325 722 M C 0.033 176.388 176.300 0.091 0.000 1.084 722 M CA 0.453 55.495 55.300 -0.429 0.000 1.161 722 M CB 0.316 32.312 32.600 -1.006 0.000 1.481 722 M HN 0.266 nan 8.290 nan 0.000 0.449 723 D N 1.668 122.146 120.400 0.131 0.000 2.354 723 D HA 0.149 4.791 4.640 0.004 0.000 0.247 723 D C -0.188 176.136 176.300 0.040 0.000 1.138 723 D CA -0.207 53.863 54.000 0.116 0.000 0.958 723 D CB 0.614 41.450 40.800 0.059 0.000 1.144 723 D HN 0.349 nan 8.370 nan 0.000 0.458 724 K N 0.924 120.936 120.400 -0.647 0.000 2.401 724 K HA 0.169 4.491 4.320 0.004 0.000 0.278 724 K C -2.377 174.062 176.600 -0.268 0.000 1.018 724 K CA -0.990 54.748 56.287 -0.915 0.000 0.981 724 K CB 0.258 32.020 32.500 -1.229 0.000 0.933 724 K HN 0.060 nan 8.250 nan 0.000 0.477 725 P HA 0.079 nan 4.420 nan 0.000 0.279 725 P C -0.425 176.797 177.300 -0.130 0.000 1.239 725 P CA -0.196 62.786 63.100 -0.195 0.000 0.789 725 P CB 1.455 32.987 31.700 -0.280 0.000 0.933 726 A N 3.327 126.087 122.820 -0.099 0.000 1.908 726 A HA -0.203 4.120 4.320 0.004 0.000 0.218 726 A C 1.623 179.190 177.584 -0.029 0.000 1.181 726 A CA 1.550 53.548 52.037 -0.065 0.000 0.627 726 A CB -0.998 17.971 19.000 -0.051 0.000 0.818 726 A HN 0.557 nan 8.150 nan 0.000 0.445 727 N N -0.871 117.841 118.700 0.019 0.000 2.515 727 N HA -0.002 4.740 4.740 0.004 0.000 0.191 727 N C -0.065 175.582 175.510 0.229 0.000 1.182 727 N CA 0.295 53.418 53.050 0.121 0.000 0.879 727 N CB -0.380 38.204 38.487 0.162 0.000 0.984 727 N HN 0.467 nan 8.380 nan 0.000 0.453 728 C N 0.025 119.369 119.300 0.073 0.000 2.365 728 C HA 0.402 4.864 4.460 0.004 0.000 0.349 728 C C 0.921 175.873 174.990 -0.064 0.000 1.191 728 C CA -0.365 58.628 59.018 -0.041 0.000 2.114 728 C CB 1.153 28.784 27.740 -0.181 0.000 2.367 728 C HN 0.188 nan 8.230 nan 0.000 0.530 729 T N 2.962 117.481 114.554 -0.059 0.000 2.913 729 T HA 0.170 4.522 4.350 0.004 0.000 0.287 729 T C 1.315 175.994 174.700 -0.035 0.000 1.008 729 T CA -0.246 61.811 62.100 -0.071 0.000 1.067 729 T CB 0.453 69.296 68.868 -0.042 0.000 0.996 729 T HN 0.820 nan 8.240 nan 0.000 0.513 730 N N 2.136 120.826 118.700 -0.018 0.000 2.149 730 N HA -0.114 4.628 4.740 0.004 0.000 0.188 730 N C 1.687 177.223 175.510 0.044 0.000 1.019 730 N CA 1.177 54.252 53.050 0.041 0.000 0.857 730 N CB -0.262 38.241 38.487 0.026 0.000 0.997 730 N HN 0.767 nan 8.380 nan 0.000 0.426 731 E N 0.859 121.061 120.200 0.003 0.000 2.038 731 E HA -0.133 4.219 4.350 0.004 0.000 0.195 731 E C 2.000 178.574 176.600 -0.043 0.000 1.000 731 E CA 0.872 57.265 56.400 -0.013 0.000 0.803 731 E CB -0.103 29.596 29.700 -0.001 0.000 0.750 731 E HN 0.255 nan 8.360 nan 0.000 0.448 732 L N 0.004 121.190 121.223 -0.062 0.000 2.083 732 L HA -0.201 4.142 4.340 0.004 0.000 0.209 732 L C 2.566 179.347 176.870 -0.147 0.000 1.083 732 L CA 1.204 55.953 54.840 -0.152 0.000 0.752 732 L CB -0.464 41.387 42.059 -0.347 0.000 0.899 732 L HN 0.319 nan 8.230 nan 0.000 0.433 733 Y N 0.221 120.396 120.300 -0.208 0.000 2.242 733 Y HA -0.206 4.348 4.550 0.008 0.000 0.291 733 Y C 2.450 178.239 175.900 -0.185 0.000 1.137 733 Y CA 1.315 59.308 58.100 -0.179 0.000 1.181 733 Y CB -0.185 38.217 38.460 -0.097 0.000 0.989 733 Y HN 0.065 nan 8.280 nan 0.000 0.527 734 M N -0.723 118.740 119.600 -0.230 0.000 2.159 734 M HA -0.243 4.239 4.480 0.004 0.000 0.263 734 M C 2.445 178.539 176.300 -0.344 0.000 1.063 734 M CA 2.047 57.175 55.300 -0.287 0.000 1.110 734 M CB -0.309 32.220 32.600 -0.120 0.000 1.374 734 M HN 0.437 nan 8.290 nan 0.000 0.411 735 M N 0.092 119.521 119.600 -0.285 0.000 2.117 735 M HA -0.235 4.247 4.480 0.004 0.000 0.262 735 M C 2.132 178.156 176.300 -0.460 0.000 1.065 735 M CA 1.742 56.871 55.300 -0.284 0.000 1.114 735 M CB -0.013 32.487 32.600 -0.166 0.000 1.361 735 M HN 0.234 nan 8.290 nan 0.000 0.408 736 M N -0.307 118.938 119.600 -0.593 0.000 2.065 736 M HA -0.219 4.263 4.480 0.004 0.000 0.259 736 M C 2.136 177.608 176.300 -1.379 0.000 1.069 736 M CA 1.565 56.237 55.300 -1.046 0.000 1.110 736 M CB -0.516 31.450 32.600 -1.056 0.000 1.328 736 M HN 0.199 nan 8.290 nan 0.000 0.405 737 R N 0.647 120.539 120.500 -1.013 0.000 2.103 737 R HA -0.152 4.190 4.340 0.004 0.000 0.242 737 R C 1.596 177.542 176.300 -0.589 0.000 1.142 737 R CA 1.459 57.189 56.100 -0.617 0.000 0.960 737 R CB -1.297 28.720 30.300 -0.472 0.000 0.858 737 R HN 0.466 nan 8.270 nan 0.000 0.439 738 D N 0.293 120.275 120.400 -0.696 0.000 2.104 738 D HA -0.130 4.512 4.640 0.004 0.000 0.194 738 D C 1.980 177.786 176.300 -0.824 0.000 0.994 738 D CA 1.093 54.507 54.000 -0.977 0.000 0.830 738 D CB -0.449 40.025 40.800 -0.545 0.000 0.959 738 D HN 0.183 nan 8.370 nan 0.000 0.452 739 C N 0.277 119.192 119.300 -0.640 0.000 2.419 739 C HA -0.130 4.333 4.460 0.004 0.000 0.281 739 C C 1.708 176.488 174.990 -0.350 0.000 1.336 739 C CA -0.042 58.694 59.018 -0.470 0.000 1.770 739 C CB -0.990 26.456 27.740 -0.490 0.000 1.929 739 C HN 0.443 nan 8.230 nan 0.000 0.509 740 W N 0.325 121.304 121.300 -0.535 0.000 3.305 740 W HA 0.285 4.948 4.660 0.004 0.000 0.392 740 W C 0.703 177.163 176.519 -0.099 0.000 1.121 740 W CA -1.029 55.856 57.345 -0.767 0.000 1.909 740 W CB -1.752 27.137 29.460 -0.952 0.000 1.065 740 W HN 0.556 nan 8.180 nan 0.000 0.714 741 H N -0.152 119.010 119.070 0.154 0.000 2.848 741 H HA 0.192 4.747 4.556 -0.003 0.000 0.341 741 H C 1.519 177.023 175.328 0.294 0.000 1.060 741 H CA 0.211 56.360 56.048 0.168 0.000 1.444 741 H CB 1.687 31.494 29.762 0.076 0.000 1.446 741 H HN 0.037 nan 8.280 nan 0.000 0.583 742 A N 4.160 127.191 122.820 0.351 0.000 1.873 742 A HA -0.139 4.183 4.320 0.004 0.000 0.218 742 A C 1.037 178.733 177.584 0.187 0.000 1.193 742 A CA 1.083 53.272 52.037 0.253 0.000 0.629 742 A CB -0.340 18.741 19.000 0.136 0.000 0.826 742 A HN 0.433 nan 8.150 nan 0.000 0.447 743 V N 1.428 121.429 119.914 0.144 0.000 2.415 743 V HA 0.094 4.216 4.120 0.004 0.000 0.267 743 V C -1.402 174.770 176.094 0.131 0.000 1.042 743 V CA -0.717 61.644 62.300 0.102 0.000 1.000 743 V CB 0.680 32.535 31.823 0.053 0.000 1.015 743 V HN 0.264 nan 8.190 nan 0.000 0.478 744 P HA -0.218 nan 4.420 nan 0.000 0.217 744 P C 1.860 179.204 177.300 0.072 0.000 1.162 744 P CA 2.037 65.193 63.100 0.094 0.000 0.901 744 P CB 0.052 31.782 31.700 0.050 0.000 0.793 745 S N -1.373 114.360 115.700 0.056 0.000 2.469 745 S HA -0.170 4.302 4.470 0.004 0.000 0.238 745 S C 1.818 176.449 174.600 0.051 0.000 0.998 745 S CA 0.889 59.114 58.200 0.042 0.000 0.957 745 S CB -1.038 62.181 63.200 0.032 0.000 0.764 745 S HN 0.272 nan 8.310 nan 0.000 0.514 746 Q N 0.386 120.236 119.800 0.083 0.000 2.403 746 Q HA 0.196 4.538 4.340 0.004 0.000 0.203 746 Q C 0.261 176.374 176.000 0.188 0.000 0.932 746 Q CA 0.018 55.895 55.803 0.123 0.000 0.945 746 Q CB 0.267 29.073 28.738 0.113 0.000 1.045 746 Q HN 0.572 nan 8.270 nan 0.000 0.511 747 R N 1.607 122.167 120.500 0.100 0.000 2.531 747 R HA 0.232 4.575 4.340 0.004 0.000 0.273 747 R C -2.224 174.028 176.300 -0.079 0.000 1.070 747 R CA -1.676 54.411 56.100 -0.021 0.000 1.112 747 R CB 0.004 30.290 30.300 -0.024 0.000 1.049 747 R HN -0.005 nan 8.270 nan 0.000 0.508 748 P HA -0.002 nan 4.420 nan 0.000 0.273 748 P C -0.448 176.729 177.300 -0.205 0.000 1.250 748 P CA -0.269 62.741 63.100 -0.149 0.000 0.793 748 P CB 0.592 32.191 31.700 -0.169 0.000 1.011 749 T N -2.579 111.876 114.554 -0.165 0.000 2.881 749 T HA 0.283 4.636 4.350 0.004 0.000 0.278 749 T C 1.055 175.615 174.700 -0.234 0.000 0.982 749 T CA -0.335 61.655 62.100 -0.184 0.000 0.989 749 T CB 0.063 68.888 68.868 -0.072 0.000 1.058 749 T HN 0.087 nan 8.240 nan 0.000 0.529 750 F N 0.355 120.225 119.950 -0.133 0.000 2.234 750 F HA 0.131 4.664 4.527 0.009 0.000 0.299 750 F C 2.542 178.246 175.800 -0.161 0.000 1.087 750 F CA 1.030 58.905 58.000 -0.208 0.000 1.340 750 F CB -0.431 38.443 39.000 -0.210 0.000 1.031 750 F HN 0.660 nan 8.300 nan 0.000 0.500 751 K N 0.353 120.787 120.400 0.058 0.000 2.057 751 K HA -0.222 4.100 4.320 0.004 0.000 0.207 751 K C 1.929 178.534 176.600 0.009 0.000 1.049 751 K CA 1.681 57.984 56.287 0.025 0.000 0.931 751 K CB -0.150 32.358 32.500 0.013 0.000 0.714 751 K HN 0.314 nan 8.250 nan 0.000 0.440 752 Q N 0.338 120.126 119.800 -0.019 0.000 2.172 752 Q HA -0.082 4.260 4.340 0.004 0.000 0.200 752 Q C 2.215 178.199 176.000 -0.027 0.000 0.964 752 Q CA 1.061 56.849 55.803 -0.024 0.000 0.855 752 Q CB 0.014 28.725 28.738 -0.045 0.000 0.918 752 Q HN 0.332 nan 8.270 nan 0.000 0.444 753 L N -0.189 120.999 121.223 -0.059 0.000 2.027 753 L HA -0.177 4.166 4.340 0.004 0.000 0.206 753 L C 2.321 179.205 176.870 0.024 0.000 1.074 753 L CA 0.778 55.582 54.840 -0.060 0.000 0.745 753 L CB -0.438 41.514 42.059 -0.178 0.000 0.898 753 L HN 0.093 nan 8.230 nan 0.000 0.433 754 V N -0.040 119.894 119.914 0.033 0.000 2.332 754 V HA -0.291 3.831 4.120 0.004 0.000 0.248 754 V C 2.386 178.592 176.094 0.186 0.000 1.055 754 V CA 1.877 64.241 62.300 0.108 0.000 1.038 754 V CB -0.520 31.326 31.823 0.039 0.000 0.651 754 V HN 0.475 nan 8.190 nan 0.000 0.450 755 E N -0.157 120.106 120.200 0.105 0.000 2.051 755 E HA -0.238 4.114 4.350 0.004 0.000 0.192 755 E C 2.015 178.661 176.600 0.075 0.000 0.991 755 E CA 1.528 57.982 56.400 0.089 0.000 0.799 755 E CB -0.247 29.482 29.700 0.049 0.000 0.748 755 E HN 0.612 nan 8.360 nan 0.000 0.449 756 D N 0.805 121.239 120.400 0.057 0.000 2.097 756 D HA -0.125 4.517 4.640 0.004 0.000 0.195 756 D C 2.166 178.504 176.300 0.065 0.000 0.989 756 D CA 0.820 54.846 54.000 0.042 0.000 0.827 756 D CB -0.195 40.615 40.800 0.017 0.000 0.966 756 D HN 0.136 nan 8.370 nan 0.000 0.456 757 L N 0.645 121.940 121.223 0.121 0.000 2.083 757 L HA -0.189 4.153 4.340 0.004 0.000 0.209 757 L C 2.212 179.120 176.870 0.064 0.000 1.083 757 L CA 1.069 56.007 54.840 0.163 0.000 0.752 757 L CB -0.287 41.964 42.059 0.320 0.000 0.899 757 L HN -0.041 nan 8.230 nan 0.000 0.433 758 D N 0.110 120.548 120.400 0.063 0.000 2.104 758 D HA -0.248 4.394 4.640 0.004 0.000 0.194 758 D C 2.274 178.498 176.300 -0.127 0.000 0.994 758 D CA 1.356 55.235 54.000 -0.202 0.000 0.830 758 D CB 0.048 40.846 40.800 -0.004 0.000 0.959 758 D HN 0.065 nan 8.370 nan 0.000 0.452 759 R N 0.061 120.543 120.500 -0.030 0.000 2.082 759 R HA -0.133 4.209 4.340 0.004 0.000 0.234 759 R C 2.567 178.857 176.300 -0.016 0.000 1.136 759 R CA 1.736 57.826 56.100 -0.018 0.000 0.935 759 R CB -0.524 29.779 30.300 0.005 0.000 0.842 759 R HN 0.274 nan 8.270 nan 0.000 0.430 760 I N 0.876 121.448 120.570 0.003 0.000 2.208 760 I HA -0.303 3.869 4.170 0.004 0.000 0.245 760 I C 2.378 178.506 176.117 0.018 0.000 1.097 760 I CA 0.864 62.183 61.300 0.031 0.000 1.363 760 I CB -0.301 37.734 38.000 0.057 0.000 1.051 760 I HN 0.298 nan 8.210 nan 0.000 0.413 761 L N 0.364 121.557 121.223 -0.050 0.000 2.046 761 L HA -0.174 4.169 4.340 0.004 0.000 0.208 761 L C 2.461 179.287 176.870 -0.074 0.000 1.077 761 L CA 2.078 56.863 54.840 -0.092 0.000 0.747 761 L CB -0.873 41.039 42.059 -0.245 0.000 0.896 761 L HN 0.137 nan 8.230 nan 0.000 0.432 762 T N -0.371 114.131 114.554 -0.086 0.000 2.788 762 T HA -0.160 4.192 4.350 0.004 0.000 0.268 762 T C 1.759 176.448 174.700 -0.017 0.000 1.044 762 T CA 1.591 63.657 62.100 -0.057 0.000 1.139 762 T CB -0.286 68.549 68.868 -0.055 0.000 0.867 762 T HN 0.283 nan 8.240 nan 0.000 0.454 763 L N 1.021 122.245 121.223 0.001 0.000 2.023 763 L HA -0.017 4.326 4.340 0.004 0.000 0.205 763 L C 2.540 179.435 176.870 0.042 0.000 1.073 763 L CA 1.810 56.662 54.840 0.021 0.000 0.745 763 L CB -1.183 40.894 42.059 0.029 0.000 0.900 763 L HN 0.125 nan 8.230 nan 0.000 0.435 764 T N -0.955 113.644 114.554 0.075 0.000 2.737 764 T HA -0.202 4.151 4.350 0.004 0.000 0.269 764 T C 1.671 176.420 174.700 0.082 0.000 1.040 764 T CA 1.978 64.154 62.100 0.127 0.000 1.142 764 T CB -0.739 68.256 68.868 0.211 0.000 0.861 764 T HN 0.688 nan 8.240 nan 0.000 0.456 765 T N -0.554 114.024 114.554 0.040 0.000 3.055 765 T HA 0.108 4.460 4.350 0.004 0.000 0.265 765 T C 0.861 175.571 174.700 0.017 0.000 1.111 765 T CA 0.205 62.319 62.100 0.023 0.000 1.118 765 T CB -0.255 68.611 68.868 -0.002 0.000 0.909 765 T HN 0.379 nan 8.240 nan 0.000 0.501 766 N N 0.000 118.709 118.700 0.015 0.000 1.763 766 N HA 0.000 4.742 4.740 0.004 0.000 0.220 766 N CA 0.000 53.056 53.050 0.010 0.000 0.885 766 N CB 0.000 38.490 38.487 0.005 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667