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 3fzy_1_B DATA FIRST_RESID -3 DATA SEQUENCE QSNAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XLADGKILHN QNVNSWGPIT DATA SEQUENCE VTPTTDGGET RFDGQIIVQM ENDPVVAKAA ANLAGKHAES SVVVQLDSDG DATA SEQUENCE NYRVVYGDPS KLDGKLRWQL VGHGRDHSET NNTRLSGYSA DELAVKLAKF DATA SEQUENCE QQSFNQAENI NNKPDHISIV GSSLVSDDKQ KGFGHQFINA MDANGLRVDV DATA SEQUENCE SVRSSELAVD EAGRKHTKDA NGDWVQKAEN NKVSLSWD 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 -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 -3 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 -3 Q CB 0.000 28.412 28.738 -0.543 0.000 1.108 -2 S N 2.990 118.640 115.700 -0.084 0.000 2.584 -2 S HA 0.028 4.501 4.470 0.004 0.000 0.240 -2 S C 0.254 174.803 174.600 -0.086 0.000 0.975 -2 S CA 1.444 59.605 58.200 -0.065 0.000 0.949 -2 S CB -0.107 63.052 63.200 -0.067 0.000 0.761 -2 S HN 0.549 nan 8.310 nan 0.000 0.536 -1 N N 0.788 119.391 118.700 -0.161 0.000 2.235 -1 N HA 0.330 5.073 4.740 0.004 0.000 0.231 -1 N C 0.065 175.487 175.510 -0.147 0.000 1.177 -1 N CA 0.174 53.124 53.050 -0.165 0.000 0.874 -1 N CB 0.923 39.275 38.487 -0.224 0.000 1.097 -1 N HN 0.349 nan 8.380 nan 0.000 0.518 3429 A N -0.999 122.038 122.820 0.362 0.000 2.475 3429 A HA 0.738 5.060 4.320 0.004 0.000 0.301 3429 A C -0.119 177.483 177.584 0.031 0.000 1.059 3429 A CA -0.216 51.955 52.037 0.223 0.000 0.710 3429 A CB 1.210 20.264 19.000 0.089 0.000 1.288 3429 A HN 0.383 nan 8.150 nan 0.000 0.408 3430 D N 0.177 120.520 120.400 -0.094 0.000 2.811 3430 D HA -0.153 4.489 4.640 0.004 0.000 0.231 3430 D C 0.707 176.778 176.300 -0.382 0.000 1.157 3430 D CA 1.676 55.558 54.000 -0.197 0.000 0.716 3430 D CB -1.673 39.064 40.800 -0.105 0.000 1.077 3430 D HN 1.222 nan 8.370 nan 0.000 0.428 3431 G N 0.378 108.650 108.800 -0.880 0.000 2.225 3431 G HA2 0.012 3.974 3.960 0.004 0.000 0.245 3431 G HA3 0.012 3.974 3.960 0.004 0.000 0.245 3431 G C 1.169 175.862 174.900 -0.345 0.000 1.249 3431 G CA -0.146 44.483 45.100 -0.785 0.000 0.919 3431 G HN 0.207 nan 8.290 nan 0.000 0.486 3432 K N 1.477 121.747 120.400 -0.216 0.000 2.148 3432 K HA 0.005 4.328 4.320 0.004 0.000 0.204 3432 K C 0.773 177.306 176.600 -0.111 0.000 1.050 3432 K CA 0.803 57.008 56.287 -0.137 0.000 0.942 3432 K CB 0.087 32.528 32.500 -0.099 0.000 0.724 3432 K HN 0.491 nan 8.250 nan 0.000 0.446 3433 I N 2.583 123.089 120.570 -0.107 0.000 2.337 3433 I HA 0.084 4.257 4.170 0.004 0.000 0.285 3433 I C -0.824 175.251 176.117 -0.070 0.000 1.041 3433 I CA -0.943 60.310 61.300 -0.079 0.000 1.199 3433 I CB 1.107 39.067 38.000 -0.068 0.000 1.370 3433 I HN -0.030 nan 8.210 nan 0.000 0.470 3434 L N 7.710 128.896 121.223 -0.063 0.000 2.315 3434 L HA 0.243 4.585 4.340 0.004 0.000 0.283 3434 L C -0.366 176.509 176.870 0.008 0.000 1.089 3434 L CA 0.383 55.193 54.840 -0.050 0.000 0.833 3434 L CB -0.126 41.894 42.059 -0.065 0.000 1.170 3434 L HN 0.503 nan 8.230 nan 0.000 0.442 3435 H N 4.752 123.725 119.070 -0.163 0.000 2.786 3435 H HA 0.320 4.878 4.556 0.004 0.000 0.284 3435 H C -0.183 175.035 175.328 -0.182 0.000 1.104 3435 H CA -0.520 55.429 56.048 -0.165 0.000 1.339 3435 H CB 0.718 30.341 29.762 -0.232 0.000 1.427 3435 H HN 0.843 nan 8.280 nan 0.000 0.497 3436 N N 2.815 121.614 118.700 0.166 0.000 2.181 3436 N HA 0.000 4.743 4.740 0.004 0.000 0.207 3436 N C -0.266 175.541 175.510 0.495 0.000 1.182 3436 N CA -0.283 52.943 53.050 0.294 0.000 0.893 3436 N CB 0.491 39.079 38.487 0.169 0.000 1.032 3436 N HN 0.514 nan 8.380 nan 0.000 0.513 3437 Q N 0.479 120.570 119.800 0.484 0.000 2.312 3437 Q HA 0.230 4.573 4.340 0.004 0.000 0.236 3437 Q C -0.488 175.796 176.000 0.475 0.000 0.965 3437 Q CA -0.748 55.298 55.803 0.407 0.000 0.894 3437 Q CB 0.525 29.450 28.738 0.312 0.000 1.225 3437 Q HN 0.217 nan 8.270 nan 0.000 0.478 3438 N N 0.553 119.393 118.700 0.232 0.000 2.586 3438 N HA -0.182 4.560 4.740 0.004 0.000 0.282 3438 N C 0.084 175.584 175.510 -0.017 0.000 1.171 3438 N CA 0.506 53.635 53.050 0.131 0.000 0.733 3438 N CB -0.732 37.886 38.487 0.218 0.000 0.910 3438 N HN 0.558 nan 8.380 nan 0.000 0.548 3439 V N 2.314 121.966 119.914 -0.436 0.000 2.546 3439 V HA -0.282 3.840 4.120 0.004 0.000 0.254 3439 V C 2.145 177.979 176.094 -0.433 0.000 1.076 3439 V CA 2.690 64.370 62.300 -1.034 0.000 1.087 3439 V CB -0.578 30.694 31.823 -0.917 0.000 0.674 3439 V HN 0.786 nan 8.190 nan 0.000 0.470 3440 N N 0.506 119.102 118.700 -0.172 0.000 2.258 3440 N HA -0.160 4.582 4.740 0.004 0.000 0.187 3440 N C 1.695 177.240 175.510 0.058 0.000 1.012 3440 N CA 1.758 54.779 53.050 -0.048 0.000 0.870 3440 N CB -0.212 38.264 38.487 -0.018 0.000 0.977 3440 N HN 0.686 nan 8.380 nan 0.000 0.434 3441 S N -1.969 113.829 115.700 0.164 0.000 2.575 3441 S HA 0.119 4.592 4.470 0.004 0.000 0.215 3441 S C 0.004 174.851 174.600 0.412 0.000 0.966 3441 S CA -0.626 57.744 58.200 0.285 0.000 0.911 3441 S CB -0.240 63.173 63.200 0.355 0.000 0.780 3441 S HN 0.193 nan 8.310 nan 0.000 0.514 3442 W N 2.392 123.699 121.300 0.013 0.000 2.161 3442 W HA 0.668 5.331 4.660 0.006 0.000 0.344 3442 W C 1.115 177.636 176.519 0.003 0.000 1.262 3442 W CA -0.907 56.417 57.345 -0.035 0.000 1.270 3442 W CB -0.211 29.188 29.460 -0.102 0.000 1.126 3442 W HN 0.206 nan 8.180 nan 0.000 0.598 3443 G N 2.900 111.819 108.800 0.198 0.000 2.503 3443 G HA2 0.450 4.412 3.960 0.004 0.000 0.257 3443 G HA3 0.450 4.412 3.960 0.004 0.000 0.257 3443 G C -2.269 172.706 174.900 0.125 0.000 1.214 3443 G CA -0.951 44.221 45.100 0.119 0.000 0.839 3443 G HN 0.191 nan 8.290 nan 0.000 0.559 3444 P HA 0.409 nan 4.420 nan 0.000 0.277 3444 P C -0.214 177.123 177.300 0.062 0.000 1.271 3444 P CA -0.386 62.763 63.100 0.083 0.000 0.795 3444 P CB 1.224 32.963 31.700 0.066 0.000 1.101 3445 I N -3.849 116.756 120.570 0.059 0.000 2.740 3445 I HA 0.632 4.804 4.170 0.004 0.000 0.303 3445 I C -0.876 175.254 176.117 0.022 0.000 1.044 3445 I CA -0.672 60.644 61.300 0.027 0.000 1.064 3445 I CB 2.345 40.353 38.000 0.013 0.000 1.249 3445 I HN 0.026 nan 8.210 nan 0.000 0.433 3446 T N 4.257 118.804 114.554 -0.011 0.000 2.815 3446 T HA 0.452 4.805 4.350 0.004 0.000 0.289 3446 T C -0.463 174.196 174.700 -0.069 0.000 1.000 3446 T CA -0.410 61.683 62.100 -0.012 0.000 0.958 3446 T CB 1.549 70.414 68.868 -0.004 0.000 0.944 3446 T HN 0.418 nan 8.240 nan 0.000 0.442 3447 V N 4.351 124.203 119.914 -0.103 0.000 2.304 3447 V HA 0.248 4.370 4.120 0.004 0.000 0.269 3447 V C 0.646 176.678 176.094 -0.103 0.000 1.036 3447 V CA -0.608 61.557 62.300 -0.225 0.000 0.840 3447 V CB 0.861 32.284 31.823 -0.667 0.000 1.036 3447 V HN 0.929 nan 8.190 nan 0.000 0.466 3448 T N 8.552 123.056 114.554 -0.083 0.000 2.776 3448 T HA 0.210 4.562 4.350 0.004 0.000 0.292 3448 T C -2.227 172.446 174.700 -0.045 0.000 0.921 3448 T CA -0.669 61.405 62.100 -0.042 0.000 1.038 3448 T CB 0.485 69.329 68.868 -0.040 0.000 0.910 3448 T HN 0.457 nan 8.240 nan 0.000 0.536 3449 P HA 0.163 nan 4.420 nan 0.000 0.273 3449 P C 0.165 177.460 177.300 -0.009 0.000 1.428 3449 P CA -0.523 62.576 63.100 -0.001 0.000 0.995 3449 P CB -0.389 31.347 31.700 0.061 0.000 1.286 3450 T N -0.275 114.259 114.554 -0.033 0.000 2.769 3450 T HA 0.180 4.533 4.350 0.004 0.000 0.293 3450 T C 0.901 175.584 174.700 -0.029 0.000 0.931 3450 T CA -0.350 61.731 62.100 -0.032 0.000 1.139 3450 T CB -0.421 68.420 68.868 -0.046 0.000 0.881 3450 T HN 0.386 nan 8.240 nan 0.000 0.532 3451 T N -0.389 114.159 114.554 -0.010 0.000 3.268 3451 T HA 0.178 4.530 4.350 0.004 0.000 0.244 3451 T C 0.638 175.338 174.700 0.001 0.000 0.915 3451 T CA -0.379 61.722 62.100 0.002 0.000 0.935 3451 T CB -0.271 68.607 68.868 0.016 0.000 1.110 3451 T HN 0.701 nan 8.240 nan 0.000 0.573 3452 D N 0.118 120.511 120.400 -0.013 0.000 2.394 3452 D HA 0.186 4.828 4.640 0.004 0.000 0.226 3452 D C 1.994 178.292 176.300 -0.003 0.000 0.990 3452 D CA 0.886 54.883 54.000 -0.006 0.000 0.902 3452 D CB -0.975 39.819 40.800 -0.009 0.000 1.038 3452 D HN 0.484 nan 8.370 nan 0.000 0.499 3453 G N 0.912 109.693 108.800 -0.031 0.000 4.293 3453 G HA2 -0.317 3.645 3.960 0.004 0.000 0.222 3453 G HA3 -0.317 3.645 3.960 0.004 0.000 0.222 3453 G C 1.390 176.307 174.900 0.028 0.000 1.452 3453 G CA 2.653 47.737 45.100 -0.027 0.000 1.312 3453 G HN 1.473 nan 8.290 nan 0.000 0.709 3454 G N -0.191 108.636 108.800 0.045 0.000 4.315 3454 G HA2 0.043 4.006 3.960 0.004 0.000 0.280 3454 G HA3 0.043 4.006 3.960 0.004 0.000 0.280 3454 G C 0.095 175.035 174.900 0.067 0.000 1.649 3454 G CA 1.546 46.674 45.100 0.047 0.000 1.108 3454 G HN 2.030 nan 8.290 nan 0.000 0.667 3455 E N -0.607 119.652 120.200 0.097 0.000 2.649 3455 E HA 0.515 4.868 4.350 0.004 0.000 0.308 3455 E C -1.184 175.470 176.600 0.090 0.000 1.017 3455 E CA 0.268 56.718 56.400 0.083 0.000 0.848 3455 E CB 1.303 31.024 29.700 0.035 0.000 1.240 3455 E HN 0.706 nan 8.360 nan 0.000 0.421 3456 T N 1.808 116.394 114.554 0.052 0.000 2.906 3456 T HA 0.413 4.766 4.350 0.004 0.000 0.295 3456 T C 0.413 175.053 174.700 -0.101 0.000 1.061 3456 T CA -0.512 61.583 62.100 -0.008 0.000 1.000 3456 T CB 1.140 69.935 68.868 -0.123 0.000 1.103 3456 T HN 0.576 nan 8.240 nan 0.000 0.486 3457 R N 1.771 122.136 120.500 -0.225 0.000 2.310 3457 R HA 0.228 4.571 4.340 0.004 0.000 0.202 3457 R C -0.670 175.281 176.300 -0.581 0.000 0.933 3457 R CA 0.030 55.882 56.100 -0.415 0.000 1.054 3457 R CB -0.207 29.775 30.300 -0.531 0.000 0.985 3457 R HN 0.337 nan 8.270 nan 0.000 0.489 3458 F N 1.470 121.362 119.950 -0.096 0.000 2.421 3458 F HA 0.270 4.799 4.527 0.004 0.000 0.337 3458 F C 0.779 176.538 175.800 -0.069 0.000 1.105 3458 F CA -1.131 56.826 58.000 -0.072 0.000 1.049 3458 F CB 1.499 40.461 39.000 -0.063 0.000 1.139 3458 F HN -0.143 nan 8.300 nan 0.000 0.479 3459 D N 1.784 122.265 120.400 0.134 0.000 2.363 3459 D HA 0.206 4.848 4.640 0.004 0.000 0.226 3459 D C 0.850 177.211 176.300 0.101 0.000 1.020 3459 D CA 0.656 54.706 54.000 0.084 0.000 0.892 3459 D CB 0.266 41.107 40.800 0.069 0.000 0.900 3459 D HN 0.702 nan 8.370 nan 0.000 0.531 3460 G N 0.287 109.171 108.800 0.141 0.000 2.340 3460 G HA2 0.387 4.349 3.960 0.004 0.000 0.298 3460 G HA3 0.387 4.349 3.960 0.004 0.000 0.298 3460 G C -1.882 173.088 174.900 0.118 0.000 1.498 3460 G CA -0.879 44.292 45.100 0.117 0.000 0.847 3460 G HN 0.103 nan 8.290 nan 0.000 0.594 3461 Q N -0.965 118.893 119.800 0.097 0.000 2.482 3461 Q HA 0.772 5.114 4.340 0.004 0.000 0.286 3461 Q C -1.603 174.444 176.000 0.080 0.000 1.007 3461 Q CA -1.148 54.701 55.803 0.077 0.000 0.801 3461 Q CB 2.367 31.106 28.738 0.002 0.000 1.455 3461 Q HN 0.578 nan 8.270 nan 0.000 0.398 3462 I N 1.983 122.582 120.570 0.048 0.000 2.389 3462 I HA 0.360 4.532 4.170 0.004 0.000 0.288 3462 I C -0.673 175.363 176.117 -0.134 0.000 0.999 3462 I CA -1.184 60.043 61.300 -0.121 0.000 1.129 3462 I CB 1.631 39.359 38.000 -0.453 0.000 1.288 3462 I HN 0.563 nan 8.210 nan 0.000 0.444 3463 I N 7.357 127.871 120.570 -0.092 0.000 2.301 3463 I HA 0.200 4.372 4.170 0.004 0.000 0.292 3463 I C 0.086 176.108 176.117 -0.158 0.000 1.046 3463 I CA -0.485 60.766 61.300 -0.082 0.000 1.282 3463 I CB 1.083 39.062 38.000 -0.035 0.000 1.409 3463 I HN 0.161 nan 8.210 nan 0.000 0.484 3464 V N 7.027 126.817 119.914 -0.206 0.000 2.333 3464 V HA 0.238 4.360 4.120 0.004 0.000 0.274 3464 V C 0.445 176.452 176.094 -0.145 0.000 1.028 3464 V CA -0.716 61.411 62.300 -0.287 0.000 0.851 3464 V CB 1.157 32.705 31.823 -0.459 0.000 1.000 3464 V HN 0.701 nan 8.190 nan 0.000 0.456 3465 Q N 4.578 124.337 119.800 -0.069 0.000 2.314 3465 Q HA 0.271 4.613 4.340 0.004 0.000 0.257 3465 Q C 0.403 176.495 176.000 0.153 0.000 0.975 3465 Q CA -0.575 55.252 55.803 0.040 0.000 0.933 3465 Q CB 1.013 29.822 28.738 0.118 0.000 1.195 3465 Q HN 0.672 nan 8.270 nan 0.000 0.426 3466 M N 2.334 121.995 119.600 0.101 0.000 2.502 3466 M HA 0.123 4.606 4.480 0.004 0.000 0.243 3466 M C -0.219 176.214 176.300 0.222 0.000 1.130 3466 M CA 0.795 56.216 55.300 0.202 0.000 1.055 3466 M CB -0.497 32.193 32.600 0.150 0.000 1.457 3466 M HN 0.631 nan 8.290 nan 0.000 0.488 3467 E N -0.844 119.301 120.200 -0.092 0.000 2.423 3467 E HA 0.297 4.650 4.350 0.004 0.000 0.280 3467 E C -1.072 174.905 176.600 -1.038 0.000 1.030 3467 E CA -0.767 55.299 56.400 -0.556 0.000 0.812 3467 E CB 0.801 30.348 29.700 -0.254 0.000 1.313 3467 E HN -0.095 nan 8.360 nan 0.000 0.456 3468 N N 1.551 119.418 118.700 -1.389 0.000 3.083 3468 N HA 0.148 4.891 4.740 0.004 0.000 0.260 3468 N C -1.694 173.537 175.510 -0.466 0.000 1.163 3468 N CA -0.138 52.234 53.050 -1.130 0.000 1.060 3468 N CB 0.449 37.964 38.487 -1.620 0.000 1.345 3468 N HN 0.557 nan 8.380 nan 0.000 0.515 3469 D N 1.927 122.152 120.400 -0.292 0.000 2.780 3469 D HA 0.312 4.954 4.640 0.004 0.000 0.242 3469 D C -2.062 174.186 176.300 -0.086 0.000 1.135 3469 D CA -1.981 51.950 54.000 -0.116 0.000 0.859 3469 D CB 2.625 43.428 40.800 0.006 0.000 1.530 3469 D HN 0.103 nan 8.370 nan 0.000 0.493 3470 P HA -0.102 nan 4.420 nan 0.000 0.215 3470 P C 1.645 178.916 177.300 -0.047 0.000 1.153 3470 P CA 0.547 63.620 63.100 -0.045 0.000 0.853 3470 P CB 0.432 32.113 31.700 -0.032 0.000 0.788 3471 V N -0.561 119.341 119.914 -0.019 0.000 2.407 3471 V HA -0.181 3.942 4.120 0.004 0.000 0.248 3471 V C 2.456 178.477 176.094 -0.120 0.000 1.055 3471 V CA 1.622 63.894 62.300 -0.046 0.000 1.049 3471 V CB -1.033 30.805 31.823 0.025 0.000 0.662 3471 V HN -0.034 nan 8.190 nan 0.000 0.455 3472 V N 0.160 119.978 119.914 -0.159 0.000 2.307 3472 V HA -0.213 3.909 4.120 0.004 0.000 0.245 3472 V C 2.693 178.707 176.094 -0.133 0.000 1.045 3472 V CA 1.925 64.100 62.300 -0.209 0.000 1.024 3472 V CB -1.043 30.638 31.823 -0.238 0.000 0.651 3472 V HN 0.551 nan 8.190 nan 0.000 0.449 3473 A N -0.072 122.685 122.820 -0.105 0.000 1.908 3473 A HA -0.292 4.030 4.320 0.004 0.000 0.218 3473 A C 2.337 179.879 177.584 -0.070 0.000 1.181 3473 A CA 2.338 54.334 52.037 -0.068 0.000 0.627 3473 A CB -0.522 18.447 19.000 -0.052 0.000 0.818 3473 A HN 0.539 nan 8.150 nan 0.000 0.445 3474 K N -0.340 120.013 120.400 -0.078 0.000 2.057 3474 K HA -0.093 4.229 4.320 0.004 0.000 0.207 3474 K C 2.145 178.689 176.600 -0.094 0.000 1.049 3474 K CA 1.297 57.535 56.287 -0.082 0.000 0.931 3474 K CB -0.355 32.096 32.500 -0.082 0.000 0.714 3474 K HN 0.354 nan 8.250 nan 0.000 0.440 3475 A N 1.027 123.785 122.820 -0.103 0.000 1.902 3475 A HA -0.102 4.220 4.320 0.004 0.000 0.217 3475 A C 2.335 179.865 177.584 -0.090 0.000 1.181 3475 A CA 1.894 53.870 52.037 -0.102 0.000 0.623 3475 A CB -0.837 18.092 19.000 -0.118 0.000 0.818 3475 A HN 0.499 nan 8.150 nan 0.000 0.443 3476 A N -0.319 122.448 122.820 -0.087 0.000 1.930 3476 A HA 0.209 4.531 4.320 0.004 0.000 0.217 3476 A C 2.459 179.985 177.584 -0.097 0.000 1.175 3476 A CA 1.929 53.921 52.037 -0.076 0.000 0.627 3476 A CB -0.864 18.102 19.000 -0.056 0.000 0.815 3476 A HN 0.995 nan 8.150 nan 0.000 0.443 3477 A N 0.282 123.035 122.820 -0.112 0.000 1.898 3477 A HA -0.155 4.167 4.320 0.004 0.000 0.216 3477 A C 1.897 179.374 177.584 -0.178 0.000 1.181 3477 A CA 1.595 53.531 52.037 -0.168 0.000 0.620 3477 A CB -0.545 18.373 19.000 -0.136 0.000 0.819 3477 A HN 0.520 nan 8.150 nan 0.000 0.442 3478 N N 0.031 118.655 118.700 -0.127 0.000 2.309 3478 N HA -0.046 4.697 4.740 0.004 0.000 0.182 3478 N C 1.606 177.059 175.510 -0.096 0.000 1.018 3478 N CA 0.978 53.962 53.050 -0.109 0.000 0.876 3478 N CB -0.369 38.063 38.487 -0.091 0.000 0.972 3478 N HN 0.501 nan 8.380 nan 0.000 0.434 3479 L N 0.474 121.650 121.223 -0.079 0.000 2.072 3479 L HA -0.031 4.311 4.340 0.004 0.000 0.205 3479 L C 2.348 179.197 176.870 -0.036 0.000 1.079 3479 L CA 0.899 55.714 54.840 -0.042 0.000 0.752 3479 L CB -0.366 41.682 42.059 -0.018 0.000 0.906 3479 L HN 0.080 nan 8.230 nan 0.000 0.436 3480 A N 0.105 122.876 122.820 -0.082 0.000 1.969 3480 A HA -0.086 4.236 4.320 0.004 0.000 0.218 3480 A C 2.319 179.835 177.584 -0.114 0.000 1.169 3480 A CA 1.439 53.423 52.037 -0.088 0.000 0.635 3480 A CB -1.079 17.764 19.000 -0.263 0.000 0.810 3480 A HN 0.439 nan 8.150 nan 0.000 0.445 3481 G N -0.531 108.169 108.800 -0.166 0.000 2.509 3481 G HA2 -0.201 3.761 3.960 0.004 0.000 0.218 3481 G HA3 -0.201 3.761 3.960 0.004 0.000 0.218 3481 G C 1.512 176.348 174.900 -0.106 0.000 1.124 3481 G CA 1.069 46.091 45.100 -0.130 0.000 0.776 3481 G HN 0.580 nan 8.290 nan 0.000 0.547 3482 K N -0.347 119.961 120.400 -0.153 0.000 2.243 3482 K HA -0.002 4.320 4.320 0.004 0.000 0.201 3482 K C 0.282 176.566 176.600 -0.527 0.000 1.051 3482 K CA 0.530 56.620 56.287 -0.328 0.000 0.970 3482 K CB 0.109 32.376 32.500 -0.388 0.000 0.755 3482 K HN 0.335 nan 8.250 nan 0.000 0.465 3483 H N -0.895 118.207 119.070 0.053 0.000 2.716 3483 H HA 0.244 4.803 4.556 0.004 0.000 0.230 3483 H C 0.402 175.799 175.328 0.116 0.000 1.401 3483 H CA 0.140 56.235 56.048 0.079 0.000 1.168 3483 H CB 1.090 30.904 29.762 0.087 0.000 1.935 3483 H HN 0.174 nan 8.280 nan 0.000 0.538 3484 A N 0.617 123.547 122.820 0.183 0.000 2.042 3484 A HA -0.207 4.115 4.320 0.004 0.000 0.222 3484 A C 2.005 179.739 177.584 0.250 0.000 1.167 3484 A CA 1.638 53.834 52.037 0.265 0.000 0.649 3484 A CB -0.062 19.065 19.000 0.212 0.000 0.809 3484 A HN 0.475 nan 8.150 nan 0.000 0.457 3485 E N -0.717 119.587 120.200 0.173 0.000 2.385 3485 E HA -0.010 4.342 4.350 0.004 0.000 0.194 3485 E C 1.226 177.888 176.600 0.104 0.000 1.013 3485 E CA 0.742 57.210 56.400 0.113 0.000 0.866 3485 E CB 0.119 29.872 29.700 0.089 0.000 0.832 3485 E HN 0.720 nan 8.360 nan 0.000 0.500 3486 S N -0.737 115.047 115.700 0.141 0.000 2.846 3486 S HA 0.275 4.748 4.470 0.004 0.000 0.249 3486 S C 0.105 174.790 174.600 0.142 0.000 1.028 3486 S CA -0.654 57.617 58.200 0.120 0.000 1.043 3486 S CB 0.838 64.098 63.200 0.101 0.000 0.990 3486 S HN -0.158 nan 8.310 nan 0.000 0.564 3487 S N 1.261 117.077 115.700 0.193 0.000 2.501 3487 S HA 0.732 5.205 4.470 0.004 0.000 0.301 3487 S C -0.639 174.100 174.600 0.231 0.000 1.096 3487 S CA -0.561 57.768 58.200 0.215 0.000 1.063 3487 S CB 1.798 65.155 63.200 0.262 0.000 1.042 3487 S HN 0.298 nan 8.310 nan 0.000 0.494 3488 V N 3.351 123.369 119.914 0.174 0.000 2.483 3488 V HA 0.424 4.546 4.120 0.004 0.000 0.297 3488 V C -0.532 175.639 176.094 0.129 0.000 1.027 3488 V CA -0.711 61.688 62.300 0.164 0.000 0.855 3488 V CB 1.722 33.623 31.823 0.131 0.000 0.995 3488 V HN 0.680 nan 8.190 nan 0.000 0.424 3489 V N 5.780 125.810 119.914 0.193 0.000 2.394 3489 V HA 0.540 4.662 4.120 0.004 0.000 0.282 3489 V C -0.138 175.996 176.094 0.067 0.000 1.031 3489 V CA -0.449 61.907 62.300 0.094 0.000 0.881 3489 V CB 1.719 33.606 31.823 0.106 0.000 0.982 3489 V HN 0.616 nan 8.190 nan 0.000 0.451 3490 V N 4.941 124.831 119.914 -0.040 0.000 2.540 3490 V HA 0.430 4.552 4.120 0.004 0.000 0.302 3490 V C -0.340 175.698 176.094 -0.093 0.000 1.035 3490 V CA -0.748 61.523 62.300 -0.049 0.000 0.873 3490 V CB 1.880 33.581 31.823 -0.202 0.000 0.992 3490 V HN 0.896 nan 8.190 nan 0.000 0.428 3491 Q N 3.365 123.141 119.800 -0.040 0.000 2.303 3491 Q HA 0.608 4.951 4.340 0.004 0.000 0.257 3491 Q C -1.189 174.643 176.000 -0.280 0.000 0.941 3491 Q CA -0.612 55.131 55.803 -0.100 0.000 0.931 3491 Q CB 2.193 30.861 28.738 -0.116 0.000 1.215 3491 Q HN 0.540 nan 8.270 nan 0.000 0.437 3492 L N 3.990 125.041 121.223 -0.287 0.000 2.343 3492 L HA 0.374 4.716 4.340 0.004 0.000 0.278 3492 L C -0.989 175.783 176.870 -0.164 0.000 0.996 3492 L CA -0.484 54.199 54.840 -0.261 0.000 0.831 3492 L CB 1.238 43.065 42.059 -0.386 0.000 1.232 3492 L HN 0.592 nan 8.230 nan 0.000 0.413 3493 D N 1.715 121.998 120.400 -0.194 0.000 2.478 3493 D HA 0.264 4.906 4.640 0.004 0.000 0.263 3493 D C 0.958 177.347 176.300 0.148 0.000 1.153 3493 D CA 0.078 54.082 54.000 0.006 0.000 1.038 3493 D CB 0.904 41.621 40.800 -0.138 0.000 1.120 3493 D HN 0.458 nan 8.370 nan 0.000 0.564 3494 S N -0.979 114.882 115.700 0.267 0.000 2.469 3494 S HA -0.158 4.314 4.470 0.004 0.000 0.238 3494 S C 0.767 175.472 174.600 0.174 0.000 0.998 3494 S CA 0.768 59.150 58.200 0.303 0.000 0.957 3494 S CB -0.346 63.050 63.200 0.327 0.000 0.764 3494 S HN 0.494 nan 8.310 nan 0.000 0.514 3495 D N 0.989 121.460 120.400 0.117 0.000 2.350 3495 D HA 0.233 4.876 4.640 0.004 0.000 0.213 3495 D C 1.478 177.821 176.300 0.072 0.000 1.031 3495 D CA 0.804 54.854 54.000 0.083 0.000 0.861 3495 D CB 0.217 41.053 40.800 0.059 0.000 0.926 3495 D HN 0.617 nan 8.370 nan 0.000 0.520 3496 G N 1.196 110.039 108.800 0.071 0.000 2.157 3496 G HA2 -0.244 3.718 3.960 0.004 0.000 0.248 3496 G HA3 -0.244 3.718 3.960 0.004 0.000 0.248 3496 G C 0.275 175.256 174.900 0.136 0.000 0.979 3496 G CA -0.377 44.783 45.100 0.100 0.000 0.650 3496 G HN 0.181 nan 8.290 nan 0.000 0.529 3497 N N 0.211 118.942 118.700 0.052 0.000 2.525 3497 N HA 0.607 5.349 4.740 0.004 0.000 0.271 3497 N C -0.058 175.455 175.510 0.005 0.000 1.194 3497 N CA 0.661 53.707 53.050 -0.006 0.000 0.964 3497 N CB 0.889 39.324 38.487 -0.087 0.000 1.126 3497 N HN 0.674 nan 8.380 nan 0.000 0.452 3498 Y N -1.697 118.573 120.300 -0.049 0.000 2.677 3498 Y HA 0.698 5.250 4.550 0.002 0.000 0.334 3498 Y C -0.894 174.975 175.900 -0.052 0.000 1.154 3498 Y CA -1.425 56.630 58.100 -0.076 0.000 1.070 3498 Y CB 1.385 39.903 38.460 0.096 0.000 1.294 3498 Y HN 0.545 nan 8.280 nan 0.000 0.475 3499 R N 0.472 121.068 120.500 0.161 0.000 2.561 3499 R HA 0.667 5.010 4.340 0.004 0.000 0.266 3499 R C -2.366 174.069 176.300 0.225 0.000 1.091 3499 R CA -1.005 55.158 56.100 0.105 0.000 0.927 3499 R CB 1.617 31.885 30.300 -0.053 0.000 1.240 3499 R HN 0.578 nan 8.270 nan 0.000 0.449 3500 V N 3.563 123.633 119.914 0.260 0.000 2.470 3500 V HA 0.063 4.186 4.120 0.004 0.000 0.276 3500 V C 1.180 177.360 176.094 0.144 0.000 1.040 3500 V CA -0.028 62.407 62.300 0.226 0.000 1.008 3500 V CB 1.271 33.231 31.823 0.228 0.000 0.990 3500 V HN 0.710 nan 8.190 nan 0.000 0.477 3501 V N 2.704 122.705 119.914 0.146 0.000 3.376 3501 V HA 0.501 4.624 4.120 0.004 0.000 0.313 3501 V C -0.228 176.000 176.094 0.222 0.000 1.393 3501 V CA -0.103 62.283 62.300 0.143 0.000 1.125 3501 V CB -0.879 31.017 31.823 0.123 0.000 1.037 3501 V HN 0.751 nan 8.190 nan 0.000 0.440 3502 Y N -0.633 119.701 120.300 0.057 0.000 2.527 3502 Y HA 0.530 5.083 4.550 0.004 0.000 0.328 3502 Y C -0.009 175.927 175.900 0.060 0.000 1.216 3502 Y CA 0.127 58.257 58.100 0.049 0.000 1.152 3502 Y CB 0.710 39.193 38.460 0.038 0.000 1.342 3502 Y HN 0.868 nan 8.280 nan 0.000 0.465 3503 G N 3.562 111.956 108.800 -0.676 0.000 2.796 3503 G HA2 0.011 3.973 3.960 0.004 0.000 0.571 3503 G HA3 0.011 3.973 3.960 0.004 0.000 0.571 3503 G C -1.613 173.204 174.900 -0.138 0.000 1.370 3503 G CA -0.102 44.744 45.100 -0.424 0.000 0.856 3503 G HN 0.987 nan 8.290 nan 0.000 0.538 3504 D N 0.233 120.592 120.400 -0.068 0.000 2.481 3504 D HA 0.662 5.304 4.640 0.004 0.000 0.246 3504 D C -0.891 175.436 176.300 0.045 0.000 1.109 3504 D CA -1.967 52.026 54.000 -0.012 0.000 0.845 3504 D CB 1.880 42.664 40.800 -0.027 0.000 1.160 3504 D HN 0.051 nan 8.370 nan 0.000 0.534 3505 P HA -0.116 nan 4.420 nan 0.000 0.215 3505 P C 1.201 178.542 177.300 0.068 0.000 1.153 3505 P CA 0.855 64.023 63.100 0.113 0.000 0.853 3505 P CB 0.308 32.013 31.700 0.007 0.000 0.788 3506 S N -0.591 115.122 115.700 0.021 0.000 2.400 3506 S HA -0.167 4.306 4.470 0.004 0.000 0.232 3506 S C 1.607 176.228 174.600 0.034 0.000 1.025 3506 S CA 1.320 59.530 58.200 0.017 0.000 0.993 3506 S CB -0.628 62.572 63.200 -0.001 0.000 0.808 3506 S HN 0.278 nan 8.310 nan 0.000 0.478 3507 K N 0.568 120.992 120.400 0.039 0.000 2.439 3507 K HA 0.096 4.419 4.320 0.004 0.000 0.197 3507 K C -0.064 176.574 176.600 0.064 0.000 1.041 3507 K CA 0.271 56.584 56.287 0.043 0.000 0.970 3507 K CB -0.140 32.381 32.500 0.035 0.000 0.773 3507 K HN 0.331 nan 8.250 nan 0.000 0.479 3508 L N 2.524 123.798 121.223 0.085 0.000 2.418 3508 L HA 0.074 4.416 4.340 0.004 0.000 0.274 3508 L C -0.410 176.517 176.870 0.095 0.000 1.135 3508 L CA -0.097 54.808 54.840 0.108 0.000 0.870 3508 L CB 0.197 42.346 42.059 0.151 0.000 1.154 3508 L HN 0.267 nan 8.230 nan 0.000 0.462 3509 D N 1.427 121.881 120.400 0.090 0.000 2.694 3509 D HA 0.659 5.302 4.640 0.004 0.000 0.260 3509 D C -0.017 176.330 176.300 0.078 0.000 1.250 3509 D CA 0.037 54.083 54.000 0.077 0.000 0.763 3509 D CB 1.090 41.924 40.800 0.056 0.000 1.311 3509 D HN 0.694 nan 8.370 nan 0.000 0.420 3510 G N 0.196 109.036 108.800 0.067 0.000 2.525 3510 G HA2 -0.200 3.763 3.960 0.004 0.000 0.248 3510 G HA3 -0.200 3.763 3.960 0.004 0.000 0.248 3510 G C -0.662 174.290 174.900 0.088 0.000 1.238 3510 G CA -0.220 44.917 45.100 0.062 0.000 0.926 3510 G HN 0.697 nan 8.290 nan 0.000 0.574 3511 K N 0.634 121.091 120.400 0.095 0.000 2.383 3511 K HA 0.398 4.721 4.320 0.004 0.000 0.286 3511 K C 0.080 176.862 176.600 0.304 0.000 1.051 3511 K CA 0.170 56.556 56.287 0.164 0.000 0.974 3511 K CB 0.044 32.593 32.500 0.082 0.000 0.968 3511 K HN 0.369 nan 8.250 nan 0.000 0.475 3512 L N 3.737 125.131 121.223 0.284 0.000 2.346 3512 L HA 0.524 4.867 4.340 0.004 0.000 0.274 3512 L C 0.029 176.927 176.870 0.046 0.000 1.007 3512 L CA -0.892 54.071 54.840 0.205 0.000 0.818 3512 L CB 1.933 44.090 42.059 0.165 0.000 1.284 3512 L HN 0.519 nan 8.230 nan 0.000 0.424 3513 R N 1.474 121.831 120.500 -0.238 0.000 2.740 3513 R HA 0.492 4.834 4.340 0.004 0.000 0.282 3513 R C -1.933 174.410 176.300 0.072 0.000 0.969 3513 R CA -0.566 55.258 56.100 -0.459 0.000 0.918 3513 R CB 1.699 31.199 30.300 -1.333 0.000 1.175 3513 R HN 0.416 nan 8.270 nan 0.000 0.464 3514 W N 2.824 124.034 121.300 -0.149 0.000 2.529 3514 W HA 0.383 5.045 4.660 0.002 0.000 0.321 3514 W C -0.512 175.960 176.519 -0.078 0.000 1.047 3514 W CA -0.680 56.613 57.345 -0.086 0.000 1.216 3514 W CB 1.743 31.184 29.460 -0.031 0.000 1.357 3514 W HN 0.425 nan 8.180 nan 0.000 0.489 3515 Q N 3.987 123.862 119.800 0.126 0.000 2.325 3515 Q HA 0.476 4.818 4.340 0.004 0.000 0.262 3515 Q C -0.538 175.473 176.000 0.018 0.000 0.968 3515 Q CA -0.820 55.018 55.803 0.059 0.000 0.877 3515 Q CB 1.965 30.718 28.738 0.024 0.000 1.253 3515 Q HN 0.360 nan 8.270 nan 0.000 0.448 3516 L N 2.875 124.107 121.223 0.015 0.000 2.265 3516 L HA 0.471 4.813 4.340 0.004 0.000 0.288 3516 L C -0.384 176.449 176.870 -0.062 0.000 1.058 3516 L CA -0.884 53.937 54.840 -0.031 0.000 0.809 3516 L CB 0.983 43.024 42.059 -0.031 0.000 1.179 3516 L HN 0.269 nan 8.230 nan 0.000 0.429 3517 V N 2.482 122.352 119.914 -0.074 0.000 2.409 3517 V HA 0.915 5.038 4.120 0.004 0.000 0.291 3517 V C 0.407 176.433 176.094 -0.114 0.000 1.020 3517 V CA -0.333 61.908 62.300 -0.098 0.000 0.848 3517 V CB 1.259 33.025 31.823 -0.096 0.000 0.990 3517 V HN 0.971 nan 8.190 nan 0.000 0.430 3518 G N 2.508 111.212 108.800 -0.160 0.000 2.550 3518 G HA2 0.434 4.396 3.960 0.004 0.000 0.293 3518 G HA3 0.434 4.396 3.960 0.004 0.000 0.293 3518 G C -1.666 173.089 174.900 -0.241 0.000 1.402 3518 G CA -0.764 44.233 45.100 -0.172 0.000 0.784 3518 G HN 0.551 nan 8.290 nan 0.000 0.482 3519 H N -0.172 118.839 119.070 -0.099 0.000 2.580 3519 H HA 0.455 5.013 4.556 0.004 0.000 0.322 3519 H C 0.904 176.160 175.328 -0.121 0.000 1.082 3519 H CA 0.521 56.511 56.048 -0.096 0.000 1.383 3519 H CB 1.381 31.090 29.762 -0.087 0.000 1.450 3519 H HN 0.697 nan 8.280 nan 0.000 0.505 3520 G N 3.505 112.308 108.800 0.004 0.000 2.378 3520 G HA2 0.345 4.307 3.960 0.004 0.000 0.255 3520 G HA3 0.345 4.307 3.960 0.004 0.000 0.255 3520 G C 0.052 174.943 174.900 -0.015 0.000 1.270 3520 G CA -0.413 44.645 45.100 -0.070 0.000 0.876 3520 G HN 0.568 nan 8.290 nan 0.000 0.521 3521 R N 1.185 121.663 120.500 -0.037 0.000 2.831 3521 R HA 0.450 4.792 4.340 0.004 0.000 0.266 3521 R C -1.216 175.092 176.300 0.013 0.000 1.051 3521 R CA -1.067 55.027 56.100 -0.010 0.000 0.943 3521 R CB 1.611 31.894 30.300 -0.028 0.000 1.228 3521 R HN 0.445 nan 8.270 nan 0.000 0.467 3522 D N 1.422 121.843 120.400 0.035 0.000 3.241 3522 D HA -0.150 4.493 4.640 0.004 0.000 0.248 3522 D C -0.859 175.490 176.300 0.082 0.000 1.093 3522 D CA 0.809 54.840 54.000 0.052 0.000 0.940 3522 D CB -1.080 39.743 40.800 0.038 0.000 0.980 3522 D HN 0.522 nan 8.370 nan 0.000 0.421 3523 H N 0.452 119.524 119.070 0.004 0.000 2.897 3523 H HA 0.414 4.972 4.556 0.004 0.000 0.347 3523 H C 0.551 175.890 175.328 0.019 0.000 1.068 3523 H CA 1.114 57.168 56.048 0.009 0.000 1.426 3523 H CB 0.655 30.417 29.762 0.001 0.000 1.410 3523 H HN 0.309 nan 8.280 nan 0.000 0.597 3524 S N 1.933 117.283 115.700 -0.584 0.000 2.794 3524 S HA 0.240 4.713 4.470 0.004 0.000 0.299 3524 S C 0.635 174.926 174.600 -0.516 0.000 1.179 3524 S CA -0.749 57.222 58.200 -0.382 0.000 0.838 3524 S CB 1.253 64.363 63.200 -0.151 0.000 1.206 3524 S HN 0.778 nan 8.310 nan 0.000 0.523 3525 E N 0.653 120.718 120.200 -0.225 0.000 2.338 3525 E HA -0.048 4.305 4.350 0.004 0.000 0.197 3525 E C 0.780 177.320 176.600 -0.100 0.000 1.007 3525 E CA 1.446 57.766 56.400 -0.134 0.000 0.849 3525 E CB -0.281 29.386 29.700 -0.056 0.000 0.774 3525 E HN 0.793 nan 8.360 nan 0.000 0.506 3526 T N -1.362 113.132 114.554 -0.101 0.000 3.214 3526 T HA 0.163 4.515 4.350 0.004 0.000 0.264 3526 T C 0.103 174.793 174.700 -0.016 0.000 1.012 3526 T CA -0.629 61.454 62.100 -0.028 0.000 0.901 3526 T CB 0.088 68.962 68.868 0.010 0.000 1.070 3526 T HN -0.062 nan 8.240 nan 0.000 0.561 3527 N N 1.235 119.871 118.700 -0.106 0.000 5.833 3527 N HA -0.173 4.569 4.740 0.004 0.000 0.357 3527 N C -0.897 174.607 175.510 -0.009 0.000 0.922 3527 N CA 0.377 53.416 53.050 -0.018 0.000 1.099 3527 N CB -1.163 37.384 38.487 0.100 0.000 0.862 3527 N HN 0.416 nan 8.380 nan 0.000 0.427 3528 N N 0.973 119.719 118.700 0.078 0.000 2.454 3528 N HA 0.062 4.804 4.740 0.004 0.000 0.254 3528 N C 1.201 176.748 175.510 0.061 0.000 1.228 3528 N CA 1.061 54.141 53.050 0.050 0.000 0.900 3528 N CB 0.264 38.750 38.487 -0.002 0.000 1.089 3528 N HN 0.699 nan 8.380 nan 0.000 0.449 3529 T N -1.151 113.454 114.554 0.085 0.000 3.022 3529 T HA 0.234 4.587 4.350 0.004 0.000 0.250 3529 T C 0.616 175.485 174.700 0.283 0.000 1.060 3529 T CA 0.120 62.343 62.100 0.204 0.000 1.013 3529 T CB 0.653 69.603 68.868 0.137 0.000 0.982 3529 T HN 0.339 nan 8.240 nan 0.000 0.508 3530 R N 0.288 120.840 120.500 0.087 0.000 2.673 3530 R HA 0.656 4.999 4.340 0.004 0.000 0.281 3530 R C -2.052 174.151 176.300 -0.162 0.000 0.991 3530 R CA -0.965 55.178 56.100 0.072 0.000 0.896 3530 R CB 2.242 32.579 30.300 0.061 0.000 1.201 3530 R HN 0.159 nan 8.270 nan 0.000 0.457 3531 L N 1.419 122.550 121.223 -0.154 0.000 2.319 3531 L HA 0.300 4.642 4.340 0.004 0.000 0.281 3531 L C -0.192 176.676 176.870 -0.003 0.000 1.005 3531 L CA 0.443 55.171 54.840 -0.186 0.000 0.828 3531 L CB 1.764 43.633 42.059 -0.315 0.000 1.227 3531 L HN 0.776 nan 8.230 nan 0.000 0.415 3532 S N 3.915 119.582 115.700 -0.056 0.000 3.581 3532 S HA -0.148 4.324 4.470 0.004 0.000 0.354 3532 S C 1.121 175.494 174.600 -0.378 0.000 1.059 3532 S CA 1.339 59.478 58.200 -0.102 0.000 1.060 3532 S CB -1.787 61.427 63.200 0.024 0.000 0.908 3532 S HN 1.912 nan 8.310 nan 0.000 0.475 3533 G N -1.427 107.195 108.800 -0.296 0.000 2.176 3533 G HA2 -0.312 3.650 3.960 0.004 0.000 0.253 3533 G HA3 -0.312 3.650 3.960 0.004 0.000 0.253 3533 G C -0.287 174.399 174.900 -0.356 0.000 0.979 3533 G CA 0.297 45.179 45.100 -0.363 0.000 0.641 3533 G HN 0.694 nan 8.290 nan 0.000 0.530 3534 Y N 1.832 122.202 120.300 0.116 0.000 2.341 3534 Y HA 0.635 5.187 4.550 0.004 0.000 0.337 3534 Y C 1.005 177.062 175.900 0.262 0.000 1.014 3534 Y CA -0.847 57.353 58.100 0.166 0.000 1.111 3534 Y CB 1.583 40.148 38.460 0.175 0.000 1.194 3534 Y HN 0.364 nan 8.280 nan 0.000 0.462 3535 S N 0.925 116.849 115.700 0.373 0.000 2.608 3535 S HA 0.420 4.893 4.470 0.004 0.000 0.261 3535 S C 1.338 176.092 174.600 0.258 0.000 1.314 3535 S CA -0.267 58.124 58.200 0.319 0.000 0.992 3535 S CB 1.160 64.468 63.200 0.180 0.000 0.935 3535 S HN 0.873 nan 8.310 nan 0.000 0.564 3536 A N 1.013 123.777 122.820 -0.094 0.000 1.883 3536 A HA -0.128 4.194 4.320 0.004 0.000 0.217 3536 A C 1.790 179.356 177.584 -0.029 0.000 1.186 3536 A CA 1.913 53.672 52.037 -0.463 0.000 0.624 3536 A CB -1.237 17.320 19.000 -0.739 0.000 0.822 3536 A HN 0.875 nan 8.150 nan 0.000 0.444 3537 D N -0.310 120.091 120.400 0.001 0.000 2.097 3537 D HA -0.123 4.519 4.640 0.004 0.000 0.195 3537 D C 1.954 178.298 176.300 0.073 0.000 0.989 3537 D CA 1.559 55.578 54.000 0.033 0.000 0.827 3537 D CB -0.463 40.356 40.800 0.031 0.000 0.966 3537 D HN 0.672 nan 8.370 nan 0.000 0.456 3538 E N -0.016 120.253 120.200 0.114 0.000 2.077 3538 E HA -0.149 4.203 4.350 0.004 0.000 0.193 3538 E C 2.029 178.676 176.600 0.079 0.000 0.989 3538 E CA 0.333 56.809 56.400 0.125 0.000 0.800 3538 E CB -0.067 29.766 29.700 0.221 0.000 0.746 3538 E HN 0.096 nan 8.360 nan 0.000 0.452 3539 L N 0.943 122.254 121.223 0.147 0.000 2.056 3539 L HA -0.095 4.247 4.340 0.004 0.000 0.207 3539 L C 2.193 179.178 176.870 0.192 0.000 1.078 3539 L CA 1.912 56.826 54.840 0.124 0.000 0.749 3539 L CB -0.656 41.588 42.059 0.308 0.000 0.901 3539 L HN 0.051 nan 8.230 nan 0.000 0.433 3540 A N -1.118 121.834 122.820 0.219 0.000 1.908 3540 A HA -0.169 4.153 4.320 0.004 0.000 0.218 3540 A C 2.268 179.897 177.584 0.075 0.000 1.181 3540 A CA 2.107 54.211 52.037 0.112 0.000 0.627 3540 A CB -1.140 17.831 19.000 -0.049 0.000 0.818 3540 A HN 0.305 nan 8.150 nan 0.000 0.445 3541 V N 0.248 120.196 119.914 0.057 0.000 2.295 3541 V HA -0.286 3.836 4.120 0.004 0.000 0.246 3541 V C 2.551 178.680 176.094 0.059 0.000 1.049 3541 V CA 2.449 64.778 62.300 0.048 0.000 1.024 3541 V CB -0.685 31.162 31.823 0.041 0.000 0.648 3541 V HN 0.724 nan 8.190 nan 0.000 0.447 3542 K N -0.042 120.376 120.400 0.030 0.000 2.026 3542 K HA -0.158 4.165 4.320 0.004 0.000 0.208 3542 K C 2.116 178.780 176.600 0.108 0.000 1.048 3542 K CA 1.620 57.911 56.287 0.007 0.000 0.929 3542 K CB -0.217 32.178 32.500 -0.174 0.000 0.713 3542 K HN 0.395 nan 8.250 nan 0.000 0.439 3543 L N 0.304 121.627 121.223 0.165 0.000 2.093 3543 L HA -0.106 4.236 4.340 0.004 0.000 0.208 3543 L C 2.626 179.717 176.870 0.369 0.000 1.085 3543 L CA 0.990 56.033 54.840 0.338 0.000 0.755 3543 L CB -0.535 41.795 42.059 0.453 0.000 0.904 3543 L HN 0.310 nan 8.230 nan 0.000 0.435 3544 A N 0.333 123.281 122.820 0.213 0.000 1.902 3544 A HA -0.211 4.111 4.320 0.004 0.000 0.217 3544 A C 2.335 180.006 177.584 0.145 0.000 1.181 3544 A CA 1.592 53.720 52.037 0.150 0.000 0.623 3544 A CB -0.301 18.744 19.000 0.075 0.000 0.818 3544 A HN 0.297 nan 8.150 nan 0.000 0.443 3545 K N -1.523 118.962 120.400 0.142 0.000 2.057 3545 K HA -0.112 4.211 4.320 0.004 0.000 0.207 3545 K C 1.790 178.491 176.600 0.169 0.000 1.049 3545 K CA 1.514 57.879 56.287 0.130 0.000 0.931 3545 K CB -0.350 32.221 32.500 0.117 0.000 0.714 3545 K HN 0.522 nan 8.250 nan 0.000 0.440 3546 F N 2.476 122.463 119.950 0.061 0.000 2.134 3546 F HA -0.233 4.296 4.527 0.004 0.000 0.299 3546 F C 2.511 178.340 175.800 0.048 0.000 1.097 3546 F CA 1.599 59.607 58.000 0.013 0.000 1.264 3546 F CB -0.384 38.553 39.000 -0.105 0.000 1.001 3546 F HN 0.041 nan 8.300 nan 0.000 0.479 3547 Q N -0.218 119.557 119.800 -0.042 0.000 2.061 3547 Q HA -0.243 4.099 4.340 0.004 0.000 0.204 3547 Q C 2.217 178.181 176.000 -0.060 0.000 0.984 3547 Q CA 1.859 57.627 55.803 -0.059 0.000 0.846 3547 Q CB -0.166 28.704 28.738 0.220 0.000 0.902 3547 Q HN 0.464 nan 8.270 nan 0.000 0.421 3548 Q N 0.038 119.841 119.800 0.006 0.000 2.050 3548 Q HA -0.133 4.210 4.340 0.004 0.000 0.202 3548 Q C 2.294 178.298 176.000 0.007 0.000 0.980 3548 Q CA 1.895 57.706 55.803 0.015 0.000 0.840 3548 Q CB -0.455 28.304 28.738 0.035 0.000 0.898 3548 Q HN 0.512 nan 8.270 nan 0.000 0.424 3549 S N -0.218 115.497 115.700 0.024 0.000 2.387 3549 S HA -0.096 4.376 4.470 0.004 0.000 0.226 3549 S C 1.906 176.544 174.600 0.063 0.000 1.026 3549 S CA 0.696 58.943 58.200 0.079 0.000 0.972 3549 S CB -0.612 62.699 63.200 0.184 0.000 0.814 3549 S HN 0.297 nan 8.310 nan 0.000 0.477 3550 F N 3.420 123.175 119.950 -0.324 0.000 2.084 3550 F HA 0.011 4.540 4.527 0.003 0.000 0.296 3550 F C 2.190 177.843 175.800 -0.244 0.000 1.111 3550 F CA 1.664 59.374 58.000 -0.484 0.000 1.224 3550 F CB -0.570 37.697 39.000 -1.221 0.000 0.991 3550 F HN 0.116 nan 8.300 nan 0.000 0.471 3551 N N 0.364 119.053 118.700 -0.018 0.000 2.104 3551 N HA -0.236 4.506 4.740 0.004 0.000 0.190 3551 N C 1.881 177.346 175.510 -0.074 0.000 1.024 3551 N CA 1.429 54.469 53.050 -0.017 0.000 0.853 3551 N CB -0.659 37.852 38.487 0.040 0.000 1.008 3551 N HN 0.507 nan 8.380 nan 0.000 0.424 3552 Q N -0.093 119.674 119.800 -0.054 0.000 2.123 3552 Q HA 0.057 4.399 4.340 0.004 0.000 0.199 3552 Q C 1.696 177.659 176.000 -0.063 0.000 0.966 3552 Q CA 1.155 56.933 55.803 -0.042 0.000 0.845 3552 Q CB 0.050 28.779 28.738 -0.014 0.000 0.907 3552 Q HN 0.361 nan 8.270 nan 0.000 0.439 3553 A N 0.723 123.496 122.820 -0.078 0.000 1.930 3553 A HA -0.087 4.235 4.320 0.004 0.000 0.215 3553 A C 1.624 179.119 177.584 -0.148 0.000 1.176 3553 A CA 0.992 52.981 52.037 -0.079 0.000 0.632 3553 A CB -0.081 18.912 19.000 -0.012 0.000 0.819 3553 A HN 0.293 nan 8.150 nan 0.000 0.445 3554 E N 0.289 120.320 120.200 -0.281 0.000 2.489 3554 E HA -0.003 4.349 4.350 0.004 0.000 0.193 3554 E C -0.497 175.990 176.600 -0.188 0.000 1.057 3554 E CA -0.018 56.188 56.400 -0.323 0.000 0.866 3554 E CB -0.221 29.070 29.700 -0.681 0.000 0.916 3554 E HN 0.520 nan 8.360 nan 0.000 0.500 3555 N N 1.040 119.660 118.700 -0.133 0.000 2.727 3555 N HA -0.158 4.584 4.740 0.004 0.000 0.251 3555 N C -0.910 174.570 175.510 -0.050 0.000 1.040 3555 N CA 0.710 53.716 53.050 -0.073 0.000 0.712 3555 N CB -1.136 37.318 38.487 -0.054 0.000 0.912 3555 N HN 0.192 nan 8.380 nan 0.000 0.545 3556 I N -0.178 120.367 120.570 -0.042 0.000 2.545 3556 I HA 0.291 4.463 4.170 0.004 0.000 0.292 3556 I C 0.134 176.269 176.117 0.030 0.000 1.040 3556 I CA -0.630 60.675 61.300 0.009 0.000 1.068 3556 I CB 1.930 39.960 38.000 0.051 0.000 1.251 3556 I HN -0.069 nan 8.210 nan 0.000 0.424 3557 N N 5.416 124.138 118.700 0.037 0.000 3.228 3557 N HA 0.255 4.998 4.740 0.004 0.000 0.289 3557 N C -1.003 174.538 175.510 0.051 0.000 1.419 3557 N CA -0.561 52.510 53.050 0.036 0.000 1.088 3557 N CB 0.001 38.501 38.487 0.022 0.000 1.357 3557 N HN 0.619 nan 8.380 nan 0.000 0.504 3558 N N -0.902 117.844 118.700 0.076 0.000 2.405 3558 N HA 0.347 5.089 4.740 0.004 0.000 0.274 3558 N C -1.142 174.425 175.510 0.095 0.000 1.170 3558 N CA -0.610 52.489 53.050 0.081 0.000 0.848 3558 N CB 1.767 40.310 38.487 0.094 0.000 1.629 3558 N HN -0.082 nan 8.380 nan 0.000 0.481 3559 K N 0.243 120.665 120.400 0.035 0.000 2.208 3559 K HA 0.619 4.942 4.320 0.004 0.000 0.247 3559 K C -2.571 173.953 176.600 -0.126 0.000 0.953 3559 K CA -1.772 54.487 56.287 -0.047 0.000 0.837 3559 K CB 1.733 34.192 32.500 -0.068 0.000 1.131 3559 K HN 0.477 nan 8.250 nan 0.000 0.431 3560 P HA 0.128 nan 4.420 nan 0.000 0.278 3560 P C -0.676 176.479 177.300 -0.242 0.000 1.238 3560 P CA -0.183 62.638 63.100 -0.464 0.000 0.794 3560 P CB 0.928 31.865 31.700 -1.273 0.000 0.955 3561 D N -0.683 119.682 120.400 -0.058 0.000 2.301 3561 D HA 0.006 4.649 4.640 0.004 0.000 0.206 3561 D C 0.217 176.578 176.300 0.102 0.000 0.979 3561 D CA 1.232 55.264 54.000 0.054 0.000 0.874 3561 D CB 0.160 41.063 40.800 0.171 0.000 0.968 3561 D HN 0.555 nan 8.370 nan 0.000 0.510 3562 H N -0.576 118.477 119.070 -0.028 0.000 2.771 3562 H HA 0.487 5.046 4.556 0.004 0.000 0.361 3562 H C -1.293 173.973 175.328 -0.103 0.000 1.108 3562 H CA -0.520 55.519 56.048 -0.015 0.000 1.201 3562 H CB 1.412 31.263 29.762 0.148 0.000 1.681 3562 H HN -0.252 nan 8.280 nan 0.000 0.534 3563 I N 3.492 123.821 120.570 -0.402 0.000 2.389 3563 I HA 0.220 4.392 4.170 0.004 0.000 0.288 3563 I C -0.276 175.740 176.117 -0.169 0.000 0.999 3563 I CA -0.578 60.651 61.300 -0.118 0.000 1.129 3563 I CB 1.815 39.869 38.000 0.091 0.000 1.288 3563 I HN 0.445 nan 8.210 nan 0.000 0.444 3564 S N 7.178 122.909 115.700 0.052 0.000 2.422 3564 S HA 0.545 5.017 4.470 0.004 0.000 0.298 3564 S C -0.293 174.324 174.600 0.028 0.000 1.118 3564 S CA -0.554 57.700 58.200 0.090 0.000 1.083 3564 S CB 0.270 63.557 63.200 0.145 0.000 0.971 3564 S HN 0.393 nan 8.310 nan 0.000 0.478 3565 I N 5.597 126.162 120.570 -0.009 0.000 2.291 3565 I HA 0.212 4.385 4.170 0.004 0.000 0.292 3565 I C -0.401 175.687 176.117 -0.048 0.000 1.064 3565 I CA -0.510 60.752 61.300 -0.064 0.000 1.269 3565 I CB 1.226 39.161 38.000 -0.108 0.000 1.418 3565 I HN 0.303 nan 8.210 nan 0.000 0.485 3566 V N 6.591 126.473 119.914 -0.054 0.000 2.184 3566 V HA 0.549 4.672 4.120 0.004 0.000 0.262 3566 V C 0.626 176.667 176.094 -0.089 0.000 1.209 3566 V CA -0.260 62.010 62.300 -0.050 0.000 1.070 3566 V CB 0.086 31.885 31.823 -0.038 0.000 1.244 3566 V HN 0.906 nan 8.190 nan 0.000 0.477 3567 G N 1.323 110.069 108.800 -0.090 0.000 2.704 3567 G HA2 0.522 4.484 3.960 0.004 0.000 0.293 3567 G HA3 0.522 4.484 3.960 0.004 0.000 0.293 3567 G C -0.823 174.041 174.900 -0.060 0.000 1.421 3567 G CA -0.560 44.475 45.100 -0.107 0.000 0.870 3567 G HN 0.295 nan 8.290 nan 0.000 0.492 3568 S N 0.409 116.096 115.700 -0.021 0.000 2.564 3568 S HA 0.422 4.895 4.470 0.004 0.000 0.278 3568 S C 0.846 175.440 174.600 -0.009 0.000 1.333 3568 S CA 0.208 58.418 58.200 0.016 0.000 1.048 3568 S CB 1.012 64.250 63.200 0.063 0.000 0.900 3568 S HN 1.430 nan 8.310 nan 0.000 0.505 3569 S N 1.396 117.102 115.700 0.010 0.000 3.356 3569 S HA -0.143 4.329 4.470 0.004 0.000 0.376 3569 S C 0.200 174.804 174.600 0.006 0.000 0.924 3569 S CA 0.162 58.377 58.200 0.025 0.000 1.316 3569 S CB -1.379 61.852 63.200 0.053 0.000 0.922 3569 S HN 0.673 nan 8.310 nan 0.000 0.553 3570 L N 0.461 121.675 121.223 -0.015 0.000 3.066 3570 L HA 0.497 4.839 4.340 0.004 0.000 0.265 3570 L C 0.179 177.117 176.870 0.114 0.000 1.232 3570 L CA -0.002 54.818 54.840 -0.032 0.000 1.031 3570 L CB 1.120 43.043 42.059 -0.226 0.000 1.379 3570 L HN 0.433 nan 8.230 nan 0.000 0.563 3571 V N -1.114 118.860 119.914 0.100 0.000 3.087 3571 V HA 0.464 4.587 4.120 0.004 0.000 0.306 3571 V C -0.152 176.009 176.094 0.112 0.000 1.187 3571 V CA -0.607 61.773 62.300 0.134 0.000 0.999 3571 V CB 2.745 34.633 31.823 0.108 0.000 1.049 3571 V HN 0.280 nan 8.190 nan 0.000 0.431 3572 S N 2.903 118.677 115.700 0.123 0.000 2.573 3572 S HA 0.073 4.545 4.470 0.004 0.000 0.277 3572 S C 0.726 175.369 174.600 0.072 0.000 1.346 3572 S CA 0.338 58.588 58.200 0.083 0.000 1.034 3572 S CB 0.685 63.923 63.200 0.064 0.000 0.879 3572 S HN 0.785 nan 8.310 nan 0.000 0.528 3573 D N 1.639 122.072 120.400 0.056 0.000 2.116 3573 D HA -0.148 4.495 4.640 0.004 0.000 0.193 3573 D C 1.451 177.775 176.300 0.040 0.000 0.998 3573 D CA 1.963 55.990 54.000 0.044 0.000 0.836 3573 D CB -0.528 40.294 40.800 0.037 0.000 0.951 3573 D HN 0.927 nan 8.370 nan 0.000 0.449 3574 D N -0.042 120.380 120.400 0.037 0.000 2.363 3574 D HA -0.123 4.519 4.640 0.004 0.000 0.226 3574 D C 0.442 176.772 176.300 0.049 0.000 1.020 3574 D CA 0.333 54.352 54.000 0.033 0.000 0.892 3574 D CB 0.075 40.887 40.800 0.020 0.000 0.900 3574 D HN -0.075 nan 8.370 nan 0.000 0.531 3575 K N -1.172 119.274 120.400 0.077 0.000 3.547 3575 K HA -0.177 4.146 4.320 0.004 0.000 0.309 3575 K C 0.892 177.629 176.600 0.228 0.000 1.324 3575 K CA 1.088 57.454 56.287 0.131 0.000 0.988 3575 K CB -1.812 30.746 32.500 0.096 0.000 1.261 3575 K HN 0.356 nan 8.250 nan 0.000 0.444 3576 Q N 0.279 120.129 119.800 0.083 0.000 2.391 3576 Q HA 0.211 4.553 4.340 0.004 0.000 0.211 3576 Q C 0.547 176.270 176.000 -0.463 0.000 0.908 3576 Q CA 0.875 56.609 55.803 -0.114 0.000 0.920 3576 Q CB 0.645 29.329 28.738 -0.090 0.000 1.056 3576 Q HN 0.428 nan 8.270 nan 0.000 0.523 3577 K N -1.277 119.039 120.400 -0.139 0.000 2.399 3577 K HA 0.634 4.956 4.320 0.004 0.000 0.260 3577 K C -0.247 176.449 176.600 0.159 0.000 1.049 3577 K CA -0.206 56.026 56.287 -0.090 0.000 0.890 3577 K CB 2.233 34.697 32.500 -0.060 0.000 1.430 3577 K HN 0.105 nan 8.250 nan 0.000 0.459 3578 G N 0.300 109.186 108.800 0.143 0.000 2.526 3578 G HA2 -0.262 3.700 3.960 0.004 0.000 0.250 3578 G HA3 -0.262 3.700 3.960 0.004 0.000 0.250 3578 G C -0.029 175.016 174.900 0.242 0.000 1.289 3578 G CA -0.051 45.158 45.100 0.182 0.000 0.947 3578 G HN 0.512 nan 8.290 nan 0.000 0.517 3579 F N 1.879 121.886 119.950 0.096 0.000 2.091 3579 F HA 0.035 4.565 4.527 0.004 0.000 0.299 3579 F C 2.688 178.561 175.800 0.123 0.000 1.103 3579 F CA 3.521 61.578 58.000 0.095 0.000 1.228 3579 F CB -0.669 38.359 39.000 0.046 0.000 0.984 3579 F HN 0.817 nan 8.300 nan 0.000 0.477 3580 G N -0.614 108.390 108.800 0.339 0.000 2.469 3580 G HA2 -0.303 3.659 3.960 0.004 0.000 0.219 3580 G HA3 -0.303 3.659 3.960 0.004 0.000 0.219 3580 G C 1.627 176.541 174.900 0.025 0.000 1.150 3580 G CA 1.329 46.530 45.100 0.167 0.000 0.763 3580 G HN 0.506 nan 8.290 nan 0.000 0.561 3581 H N -0.050 119.060 119.070 0.067 0.000 2.333 3581 H HA -0.008 4.550 4.556 0.004 0.000 0.302 3581 H C 2.928 178.265 175.328 0.015 0.000 1.075 3581 H CA 1.397 57.455 56.048 0.017 0.000 1.348 3581 H CB -0.014 29.758 29.762 0.017 0.000 1.393 3581 H HN 0.298 nan 8.280 nan 0.000 0.509 3582 Q N 0.250 120.119 119.800 0.114 0.000 2.124 3582 Q HA -0.138 4.205 4.340 0.004 0.000 0.202 3582 Q C 2.294 178.278 176.000 -0.027 0.000 0.977 3582 Q CA 0.889 56.703 55.803 0.019 0.000 0.850 3582 Q CB -0.678 28.034 28.738 -0.044 0.000 0.901 3582 Q HN 0.395 nan 8.270 nan 0.000 0.429 3583 F N 0.847 120.645 119.950 -0.254 0.000 2.113 3583 F HA -0.110 4.419 4.527 0.004 0.000 0.297 3583 F C 2.156 177.904 175.800 -0.087 0.000 1.103 3583 F CA 0.816 58.668 58.000 -0.246 0.000 1.248 3583 F CB -0.334 38.475 39.000 -0.317 0.000 0.999 3583 F HN 0.006 nan 8.300 nan 0.000 0.475 3584 I N 0.390 120.870 120.570 -0.150 0.000 2.226 3584 I HA -0.365 3.807 4.170 0.004 0.000 0.245 3584 I C 1.898 178.033 176.117 0.030 0.000 1.100 3584 I CA 1.580 62.753 61.300 -0.212 0.000 1.374 3584 I CB -0.457 37.375 38.000 -0.281 0.000 1.057 3584 I HN 0.165 nan 8.210 nan 0.000 0.413 3585 N N 1.524 120.303 118.700 0.133 0.000 2.104 3585 N HA -0.179 4.563 4.740 0.004 0.000 0.190 3585 N C 1.800 177.328 175.510 0.031 0.000 1.024 3585 N CA 1.776 54.947 53.050 0.203 0.000 0.853 3585 N CB -0.609 37.973 38.487 0.159 0.000 1.008 3585 N HN 0.497 nan 8.380 nan 0.000 0.424 3586 A N 0.924 123.706 122.820 -0.064 0.000 1.968 3586 A HA -0.001 4.322 4.320 0.004 0.000 0.217 3586 A C 2.194 179.687 177.584 -0.152 0.000 1.169 3586 A CA 0.887 52.868 52.037 -0.093 0.000 0.638 3586 A CB -0.268 18.684 19.000 -0.081 0.000 0.812 3586 A HN 0.070 nan 8.150 nan 0.000 0.446 3587 M N -0.179 119.243 119.600 -0.297 0.000 2.080 3587 M HA -0.191 4.291 4.480 0.004 0.000 0.260 3587 M C 1.795 178.012 176.300 -0.138 0.000 1.068 3587 M CA 2.183 57.304 55.300 -0.299 0.000 1.109 3587 M CB -1.374 30.914 32.600 -0.520 0.000 1.342 3587 M HN 0.613 nan 8.290 nan 0.000 0.405 3588 D N 0.025 120.383 120.400 -0.070 0.000 2.097 3588 D HA -0.065 4.577 4.640 0.004 0.000 0.197 3588 D C 1.860 178.102 176.300 -0.095 0.000 0.984 3588 D CA 1.623 55.580 54.000 -0.071 0.000 0.826 3588 D CB 0.093 40.832 40.800 -0.101 0.000 0.973 3588 D HN 0.285 nan 8.370 nan 0.000 0.460 3589 A N -0.016 122.756 122.820 -0.080 0.000 2.024 3589 A HA -0.153 4.169 4.320 0.004 0.000 0.220 3589 A C 1.844 179.396 177.584 -0.054 0.000 1.164 3589 A CA 1.212 53.208 52.037 -0.067 0.000 0.643 3589 A CB -0.407 18.563 19.000 -0.049 0.000 0.806 3589 A HN 0.316 nan 8.150 nan 0.000 0.451 3590 N N -1.162 117.505 118.700 -0.056 0.000 2.270 3590 N HA 0.182 4.924 4.740 0.004 0.000 0.198 3590 N C 0.896 176.383 175.510 -0.039 0.000 1.117 3590 N CA 0.843 53.870 53.050 -0.038 0.000 0.845 3590 N CB 0.646 39.116 38.487 -0.028 0.000 0.980 3590 N HN 0.606 nan 8.380 nan 0.000 0.486 3591 G N 0.903 109.670 108.800 -0.055 0.000 2.131 3591 G HA2 -0.208 3.754 3.960 0.004 0.000 0.223 3591 G HA3 -0.208 3.754 3.960 0.004 0.000 0.223 3591 G C -0.226 174.637 174.900 -0.061 0.000 0.990 3591 G CA -0.349 44.719 45.100 -0.053 0.000 0.671 3591 G HN 0.234 nan 8.290 nan 0.000 0.521 3592 L N 0.472 121.648 121.223 -0.079 0.000 2.388 3592 L HA 0.509 4.852 4.340 0.004 0.000 0.267 3592 L C 0.559 177.382 176.870 -0.080 0.000 0.995 3592 L CA -0.794 53.985 54.840 -0.102 0.000 0.864 3592 L CB 1.731 43.701 42.059 -0.149 0.000 1.216 3592 L HN 0.119 nan 8.230 nan 0.000 0.430 3593 R N 3.325 123.802 120.500 -0.039 0.000 2.235 3593 R HA 0.511 4.853 4.340 0.004 0.000 0.338 3593 R C -0.651 175.690 176.300 0.068 0.000 1.087 3593 R CA -0.296 55.843 56.100 0.064 0.000 0.948 3593 R CB 0.719 31.035 30.300 0.027 0.000 1.099 3593 R HN 0.509 nan 8.270 nan 0.000 0.483 3594 V N -0.412 119.536 119.914 0.056 0.000 3.074 3594 V HA 0.537 4.660 4.120 0.004 0.000 0.314 3594 V C -0.517 175.516 176.094 -0.102 0.000 1.117 3594 V CA -1.245 61.023 62.300 -0.053 0.000 1.014 3594 V CB 2.252 33.977 31.823 -0.164 0.000 1.057 3594 V HN 0.419 nan 8.190 nan 0.000 0.438 3595 D N 1.003 121.338 120.400 -0.110 0.000 2.283 3595 D HA 0.672 5.315 4.640 0.004 0.000 0.248 3595 D C -0.619 175.456 176.300 -0.375 0.000 1.072 3595 D CA 0.015 53.912 54.000 -0.172 0.000 0.929 3595 D CB 1.918 42.759 40.800 0.069 0.000 1.182 3595 D HN 0.551 nan 8.370 nan 0.000 0.433 3596 V N 1.222 120.933 119.914 -0.339 0.000 2.569 3596 V HA 0.338 4.460 4.120 0.004 0.000 0.301 3596 V C -0.248 175.731 176.094 -0.192 0.000 1.044 3596 V CA -0.853 61.270 62.300 -0.294 0.000 0.874 3596 V CB 1.782 33.565 31.823 -0.066 0.000 1.002 3596 V HN 0.654 nan 8.190 nan 0.000 0.424 3597 S N 3.915 119.532 115.700 -0.140 0.000 2.489 3597 S HA 0.886 5.359 4.470 0.004 0.000 0.291 3597 S C -0.710 173.904 174.600 0.023 0.000 1.151 3597 S CA -0.716 57.514 58.200 0.050 0.000 1.082 3597 S CB 2.008 65.356 63.200 0.246 0.000 1.019 3597 S HN 0.980 nan 8.310 nan 0.000 0.492 3598 V N 2.114 122.039 119.914 0.019 0.000 3.048 3598 V HA 0.708 4.831 4.120 0.004 0.000 0.303 3598 V C -1.846 174.262 176.094 0.024 0.000 1.214 3598 V CA -0.863 61.446 62.300 0.014 0.000 0.984 3598 V CB 2.454 34.286 31.823 0.015 0.000 1.054 3598 V HN 0.995 nan 8.190 nan 0.000 0.430 3599 R N 2.331 122.844 120.500 0.022 0.000 2.460 3599 R HA 0.564 4.907 4.340 0.004 0.000 0.303 3599 R C 0.910 177.229 176.300 0.031 0.000 0.968 3599 R CA 0.235 56.353 56.100 0.030 0.000 0.889 3599 R CB 1.782 32.103 30.300 0.035 0.000 1.123 3599 R HN 0.865 nan 8.270 nan 0.000 0.455 3600 S N -0.744 114.977 115.700 0.035 0.000 2.524 3600 S HA 0.035 4.508 4.470 0.004 0.000 0.216 3600 S C 0.725 175.343 174.600 0.029 0.000 0.987 3600 S CA 0.020 58.244 58.200 0.040 0.000 0.909 3600 S CB 0.003 63.229 63.200 0.043 0.000 0.781 3600 S HN 0.562 nan 8.310 nan 0.000 0.521 3601 S N 0.635 116.346 115.700 0.018 0.000 2.766 3601 S HA 0.559 5.032 4.470 0.004 0.000 0.307 3601 S C -0.489 174.117 174.600 0.010 0.000 1.121 3601 S CA -0.826 57.371 58.200 -0.006 0.000 0.980 3601 S CB 0.718 63.901 63.200 -0.030 0.000 1.159 3601 S HN 0.108 nan 8.310 nan 0.000 0.546 3602 E N 0.169 120.354 120.200 -0.025 0.000 2.413 3602 E HA 0.362 4.714 4.350 0.004 0.000 0.263 3602 E C -0.738 175.974 176.600 0.187 0.000 1.015 3602 E CA -0.081 56.349 56.400 0.050 0.000 0.916 3602 E CB 0.767 30.447 29.700 -0.033 0.000 0.947 3602 E HN 0.536 nan 8.360 nan 0.000 0.440 3603 L N 1.053 122.458 121.223 0.302 0.000 2.422 3603 L HA 0.696 5.038 4.340 0.004 0.000 0.264 3603 L C -1.525 175.499 176.870 0.256 0.000 0.984 3603 L CA -0.536 54.489 54.840 0.309 0.000 0.819 3603 L CB 2.032 44.170 42.059 0.132 0.000 1.330 3603 L HN 0.496 nan 8.230 nan 0.000 0.410 3604 A N 3.518 126.420 122.820 0.137 0.000 2.515 3604 A HA 0.819 5.141 4.320 0.004 0.000 0.298 3604 A C -1.748 175.794 177.584 -0.071 0.000 1.059 3604 A CA -0.574 51.382 52.037 -0.135 0.000 0.698 3604 A CB 1.855 20.480 19.000 -0.625 0.000 1.289 3604 A HN 0.528 nan 8.150 nan 0.000 0.404 3605 V N 2.804 122.655 119.914 -0.104 0.000 2.435 3605 V HA 0.428 4.551 4.120 0.004 0.000 0.290 3605 V C -0.111 175.923 176.094 -0.100 0.000 1.030 3605 V CA -0.538 61.729 62.300 -0.055 0.000 0.881 3605 V CB 1.391 33.180 31.823 -0.057 0.000 0.983 3605 V HN 1.084 nan 8.190 nan 0.000 0.445 3606 D N 2.857 123.230 120.400 -0.045 0.000 2.478 3606 D HA 0.120 4.762 4.640 0.004 0.000 0.269 3606 D C 0.939 177.194 176.300 -0.074 0.000 1.232 3606 D CA -0.522 53.424 54.000 -0.091 0.000 1.059 3606 D CB 0.815 41.605 40.800 -0.016 0.000 1.104 3606 D HN 0.393 nan 8.370 nan 0.000 0.566 3607 E N -0.814 119.340 120.200 -0.076 0.000 2.204 3607 E HA 0.001 4.353 4.350 0.004 0.000 0.194 3607 E C 1.590 178.156 176.600 -0.057 0.000 0.989 3607 E CA 1.334 57.693 56.400 -0.069 0.000 0.824 3607 E CB -0.497 29.165 29.700 -0.064 0.000 0.756 3607 E HN 0.516 nan 8.360 nan 0.000 0.477 3608 A N -0.865 121.930 122.820 -0.041 0.000 2.251 3608 A HA 0.403 4.725 4.320 0.004 0.000 0.209 3608 A C 1.577 179.128 177.584 -0.054 0.000 1.187 3608 A CA 0.704 52.714 52.037 -0.044 0.000 0.823 3608 A CB -0.523 18.461 19.000 -0.027 0.000 0.846 3608 A HN 0.341 nan 8.150 nan 0.000 0.486 3609 G N -0.249 108.524 108.800 -0.046 0.000 2.143 3609 G HA2 -0.254 3.708 3.960 0.004 0.000 0.248 3609 G HA3 -0.254 3.708 3.960 0.004 0.000 0.248 3609 G C 0.181 175.073 174.900 -0.014 0.000 0.991 3609 G CA 0.245 45.319 45.100 -0.043 0.000 0.689 3609 G HN 0.669 nan 8.290 nan 0.000 0.522 3610 R N -0.337 120.170 120.500 0.013 0.000 2.500 3610 R HA 0.599 4.942 4.340 0.004 0.000 0.277 3610 R C -0.101 176.243 176.300 0.074 0.000 1.026 3610 R CA -0.600 55.515 56.100 0.025 0.000 1.058 3610 R CB 0.895 31.199 30.300 0.006 0.000 1.078 3610 R HN 0.112 nan 8.270 nan 0.000 0.509 3611 K N 1.566 121.988 120.400 0.036 0.000 2.118 3611 K HA 0.300 4.622 4.320 0.004 0.000 0.267 3611 K C -0.452 176.168 176.600 0.033 0.000 0.991 3611 K CA -0.226 56.108 56.287 0.078 0.000 0.916 3611 K CB 0.973 33.507 32.500 0.057 0.000 1.041 3611 K HN 0.468 nan 8.250 nan 0.000 0.455 3612 H N 0.198 119.320 119.070 0.088 0.000 2.637 3612 H HA 0.383 4.941 4.556 0.004 0.000 0.363 3612 H C -0.572 174.991 175.328 0.391 0.000 1.131 3612 H CA -0.789 55.385 56.048 0.210 0.000 1.183 3612 H CB 2.231 32.115 29.762 0.203 0.000 1.637 3612 H HN 0.780 nan 8.280 nan 0.000 0.531 3613 T N -0.215 114.603 114.554 0.440 0.000 2.916 3613 T HA 0.431 4.783 4.350 0.004 0.000 0.292 3613 T C -0.255 174.459 174.700 0.024 0.000 1.064 3613 T CA -1.238 61.024 62.100 0.270 0.000 1.011 3613 T CB 2.476 71.411 68.868 0.112 0.000 1.152 3613 T HN 0.342 nan 8.240 nan 0.000 0.510 3614 K N 2.017 122.231 120.400 -0.309 0.000 2.183 3614 K HA 0.344 4.667 4.320 0.004 0.000 0.274 3614 K C -0.235 176.219 176.600 -0.243 0.000 1.009 3614 K CA -0.677 55.308 56.287 -0.503 0.000 0.888 3614 K CB 1.024 33.028 32.500 -0.827 0.000 1.078 3614 K HN 0.834 nan 8.250 nan 0.000 0.459 3615 D N 1.443 121.730 120.400 -0.190 0.000 2.447 3615 D HA 0.094 4.736 4.640 0.004 0.000 0.265 3615 D C 0.875 177.107 176.300 -0.113 0.000 1.250 3615 D CA -0.465 53.470 54.000 -0.109 0.000 1.046 3615 D CB 0.531 41.291 40.800 -0.065 0.000 1.095 3615 D HN 0.365 nan 8.370 nan 0.000 0.555 3616 A N -0.243 122.534 122.820 -0.073 0.000 2.019 3616 A HA -0.201 4.121 4.320 0.004 0.000 0.219 3616 A C 1.653 179.197 177.584 -0.066 0.000 1.164 3616 A CA 1.486 53.485 52.037 -0.063 0.000 0.644 3616 A CB -0.842 18.134 19.000 -0.040 0.000 0.805 3616 A HN 0.575 nan 8.150 nan 0.000 0.449 3617 N N -0.582 118.078 118.700 -0.067 0.000 2.376 3617 N HA 0.215 4.958 4.740 0.004 0.000 0.249 3617 N C 0.905 176.365 175.510 -0.083 0.000 1.140 3617 N CA 0.595 53.609 53.050 -0.060 0.000 0.870 3617 N CB -0.413 38.050 38.487 -0.040 0.000 1.124 3617 N HN 0.493 nan 8.380 nan 0.000 0.505 3618 G N 0.365 109.089 108.800 -0.127 0.000 2.166 3618 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 3618 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 3618 G C -0.482 174.274 174.900 -0.240 0.000 0.986 3618 G CA 0.396 45.385 45.100 -0.186 0.000 0.683 3618 G HN 0.455 nan 8.290 nan 0.000 0.527 3619 D N -0.582 119.705 120.400 -0.188 0.000 2.175 3619 D HA 0.427 5.069 4.640 0.004 0.000 0.248 3619 D C 0.229 176.432 176.300 -0.162 0.000 1.047 3619 D CA -0.478 53.449 54.000 -0.122 0.000 0.883 3619 D CB 0.525 41.314 40.800 -0.018 0.000 1.180 3619 D HN 0.275 nan 8.370 nan 0.000 0.438 3620 W N 2.253 123.578 121.300 0.041 0.000 2.419 3620 W HA 0.317 4.979 4.660 0.004 0.000 0.312 3620 W C 0.339 176.941 176.519 0.138 0.000 1.323 3620 W CA -0.450 56.947 57.345 0.086 0.000 1.293 3620 W CB 0.394 29.890 29.460 0.061 0.000 1.324 3620 W HN 0.039 nan 8.180 nan 0.000 0.512 3621 V N 1.029 121.134 119.914 0.318 0.000 3.074 3621 V HA 0.613 4.735 4.120 0.004 0.000 0.314 3621 V C -0.533 175.611 176.094 0.083 0.000 1.117 3621 V CA -1.516 60.890 62.300 0.177 0.000 1.014 3621 V CB 1.811 33.678 31.823 0.073 0.000 1.057 3621 V HN 0.490 nan 8.190 nan 0.000 0.438 3622 Q N 0.469 120.243 119.800 -0.043 0.000 2.345 3622 Q HA 0.544 4.886 4.340 0.004 0.000 0.268 3622 Q C -0.846 175.112 176.000 -0.070 0.000 1.054 3622 Q CA -1.019 54.685 55.803 -0.164 0.000 0.835 3622 Q CB 1.665 30.240 28.738 -0.271 0.000 1.339 3622 Q HN 0.681 nan 8.270 nan 0.000 0.447 3623 K N -0.603 119.760 120.400 -0.061 0.000 3.077 3623 K HA -0.199 4.123 4.320 0.004 0.000 0.264 3623 K C -0.962 175.633 176.600 -0.008 0.000 1.008 3623 K CA 0.863 57.135 56.287 -0.025 0.000 0.740 3623 K CB -1.930 30.555 32.500 -0.025 0.000 1.273 3623 K HN 0.775 nan 8.250 nan 0.000 0.477 3624 A N 1.220 124.040 122.820 -0.000 0.000 2.527 3624 A HA 0.249 4.571 4.320 0.004 0.000 0.313 3624 A C 1.392 178.982 177.584 0.010 0.000 1.410 3624 A CA -0.370 51.671 52.037 0.006 0.000 1.060 3624 A CB 0.280 19.285 19.000 0.009 0.000 1.137 3624 A HN 0.157 nan 8.150 nan 0.000 0.542 3625 E N 1.997 122.203 120.200 0.009 0.000 2.204 3625 E HA -0.184 4.168 4.350 0.004 0.000 0.195 3625 E C 1.318 177.926 176.600 0.015 0.000 0.990 3625 E CA 1.260 57.668 56.400 0.013 0.000 0.821 3625 E CB -0.039 29.668 29.700 0.012 0.000 0.750 3625 E HN 0.939 nan 8.360 nan 0.000 0.477 3626 N N 0.516 119.223 118.700 0.011 0.000 2.571 3626 N HA -0.098 4.645 4.740 0.004 0.000 0.189 3626 N C 0.544 176.062 175.510 0.013 0.000 1.154 3626 N CA 0.451 53.508 53.050 0.011 0.000 0.907 3626 N CB -0.097 38.393 38.487 0.006 0.000 0.977 3626 N HN -0.013 nan 8.380 nan 0.000 0.449 3627 N N -0.077 118.632 118.700 0.015 0.000 2.214 3627 N HA 0.098 4.841 4.740 0.004 0.000 0.214 3627 N C -0.681 174.846 175.510 0.027 0.000 1.132 3627 N CA 0.106 53.166 53.050 0.017 0.000 0.856 3627 N CB 1.057 39.553 38.487 0.015 0.000 1.020 3627 N HN 0.403 nan 8.380 nan 0.000 0.509 3628 K N 0.202 120.620 120.400 0.029 0.000 2.546 3628 K HA 0.464 4.786 4.320 0.004 0.000 0.264 3628 K C -1.925 174.694 176.600 0.031 0.000 0.937 3628 K CA -0.524 55.783 56.287 0.033 0.000 0.833 3628 K CB 2.605 35.128 32.500 0.037 0.000 1.378 3628 K HN -0.212 nan 8.250 nan 0.000 0.432 3629 V N 1.248 121.178 119.914 0.027 0.000 2.925 3629 V HA 0.530 4.652 4.120 0.004 0.000 0.311 3629 V C -1.446 174.652 176.094 0.008 0.000 1.104 3629 V CA -0.404 61.906 62.300 0.017 0.000 0.954 3629 V CB 2.226 34.058 31.823 0.015 0.000 1.022 3629 V HN 0.795 nan 8.190 nan 0.000 0.427 3630 S N 6.012 121.719 115.700 0.011 0.000 2.474 3630 S HA 0.661 5.134 4.470 0.004 0.000 0.321 3630 S C -0.808 173.761 174.600 -0.053 0.000 1.080 3630 S CA -0.567 57.646 58.200 0.020 0.000 1.106 3630 S CB 0.291 63.542 63.200 0.084 0.000 0.984 3630 S HN 0.607 nan 8.310 nan 0.000 0.464 3631 L N 3.799 124.938 121.223 -0.140 0.000 2.312 3631 L HA 0.659 5.001 4.340 0.004 0.000 0.281 3631 L C 0.257 176.946 176.870 -0.301 0.000 1.070 3631 L CA -0.456 54.231 54.840 -0.255 0.000 0.805 3631 L CB 1.685 43.505 42.059 -0.400 0.000 1.174 3631 L HN 0.588 nan 8.230 nan 0.000 0.434 3632 S N 1.230 116.734 115.700 -0.327 0.000 2.533 3632 S HA 0.332 4.805 4.470 0.004 0.000 0.271 3632 S C -0.684 173.759 174.600 -0.260 0.000 1.143 3632 S CA -0.704 57.317 58.200 -0.298 0.000 0.891 3632 S CB 0.801 63.948 63.200 -0.088 0.000 1.105 3632 S HN 0.561 nan 8.310 nan 0.000 0.468 3633 W N 3.003 124.302 121.300 -0.002 0.000 3.446 3633 W HA 0.207 4.869 4.660 0.004 0.000 0.298 3633 W C 0.127 176.647 176.519 0.002 0.000 1.299 3633 W CA -0.251 57.091 57.345 -0.004 0.000 1.686 3633 W CB -0.166 29.284 29.460 -0.018 0.000 1.046 3633 W HN 0.763 nan 8.180 nan 0.000 0.746 3634 D N 0.000 120.501 120.400 0.168 0.000 6.856 3634 D HA 0.000 4.642 4.640 0.004 0.000 0.175 3634 D CA 0.000 54.068 54.000 0.113 0.000 0.868 3634 D CB 0.000 40.863 40.800 0.104 0.000 0.688 3634 D HN 0.000 nan 8.370 nan 0.000 0.683