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 1xxf_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LXRDKIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.324 61.300 0.039 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 V N 5.701 125.649 119.914 0.056 0.000 2.459 17 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 17 V C 0.932 177.047 176.094 0.035 0.000 1.029 17 V CA 0.855 63.185 62.300 0.051 0.000 0.874 17 V CB 1.340 33.198 31.823 0.058 0.000 0.985 17 V HN 1.452 nan 8.190 nan 0.000 0.438 18 G N 4.131 112.943 108.800 0.020 0.000 2.143 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.248 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.248 18 G C 0.489 175.396 174.900 0.013 0.000 0.991 18 G CA 0.350 45.450 45.100 0.000 0.000 0.689 18 G HN 1.580 nan 8.290 nan 0.000 0.522 19 G N -1.164 107.655 108.800 0.032 0.000 2.568 19 G HA2 0.908 4.868 3.960 -0.000 0.000 0.293 19 G HA3 0.908 4.868 3.960 -0.000 0.000 0.293 19 G C 0.124 175.061 174.900 0.062 0.000 1.347 19 G CA 0.630 45.763 45.100 0.056 0.000 1.039 19 G HN 1.495 nan 8.290 nan 0.000 0.523 20 T N -3.613 110.995 114.554 0.090 0.000 2.896 20 T HA 0.680 5.029 4.350 -0.000 0.000 0.297 20 T C 0.073 174.815 174.700 0.071 0.000 1.108 20 T CA 0.064 62.213 62.100 0.082 0.000 1.004 20 T CB 1.428 70.361 68.868 0.109 0.000 1.159 20 T HN 1.439 nan 8.240 nan 0.000 0.499 21 A N 2.159 125.010 122.820 0.052 0.000 2.561 21 A HA 0.513 4.833 4.320 -0.000 0.000 0.234 21 A C 0.766 178.380 177.584 0.050 0.000 1.055 21 A CA -0.142 51.918 52.037 0.039 0.000 0.756 21 A CB -0.563 18.457 19.000 0.033 0.000 0.986 21 A HN 0.890 nan 8.150 nan 0.000 0.505 22 S N -0.165 115.560 115.700 0.042 0.000 2.713 22 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 22 S C -0.049 174.553 174.600 0.003 0.000 1.168 22 S CA -0.535 57.703 58.200 0.063 0.000 0.994 22 S CB 1.300 64.573 63.200 0.122 0.000 1.054 22 S HN 0.655 nan 8.310 nan 0.000 0.555 23 V N 1.294 121.171 119.914 -0.062 0.000 2.715 23 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 23 V C 0.127 176.158 176.094 -0.104 0.000 1.054 23 V CA -0.952 61.297 62.300 -0.084 0.000 0.928 23 V CB 1.770 33.519 31.823 -0.123 0.000 1.007 23 V HN 0.788 nan 8.190 nan 0.000 0.437 24 R N 2.824 123.285 120.500 -0.064 0.000 2.473 24 R HA 0.329 4.669 4.340 -0.000 0.000 0.315 24 R C 1.050 177.287 176.300 -0.106 0.000 0.972 24 R CA 1.412 57.478 56.100 -0.056 0.000 1.047 24 R CB -0.349 29.936 30.300 -0.026 0.000 0.932 24 R HN 1.204 nan 8.270 nan 0.000 0.411 25 G N 3.082 111.802 108.800 -0.132 0.000 2.175 25 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 25 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 25 G C 0.582 175.278 174.900 -0.340 0.000 0.982 25 G CA 0.316 45.307 45.100 -0.180 0.000 0.641 25 G HN 0.717 nan 8.290 nan 0.000 0.527 26 E N -0.983 118.939 120.200 -0.464 0.000 2.107 26 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 26 E C 0.473 176.229 176.600 -1.408 0.000 0.982 26 E CA 0.707 56.572 56.400 -0.892 0.000 0.809 26 E CB 0.043 29.179 29.700 -0.940 0.000 0.756 26 E HN 0.661 nan 8.360 nan 0.000 0.459 27 W N 0.850 121.722 121.300 -0.714 0.000 2.148 27 W HA 0.308 4.968 4.660 -0.000 0.000 0.288 27 W C -1.954 173.958 176.519 -1.011 0.000 0.920 27 W CA -1.714 54.876 57.345 -1.258 0.000 1.904 27 W CB 1.227 30.058 29.460 -1.047 0.000 2.083 27 W HN 0.052 nan 8.180 nan 0.000 0.398 28 P HA -0.215 nan 4.420 nan 0.000 0.218 28 P C 1.123 178.381 177.300 -0.070 0.000 1.148 28 P CA 1.883 64.846 63.100 -0.228 0.000 0.822 28 P CB 0.043 31.688 31.700 -0.091 0.000 0.784 29 W N 0.363 121.669 121.300 0.011 0.000 2.584 29 W HA 0.189 4.849 4.660 0.000 0.000 0.264 29 W C 0.892 177.459 176.519 0.081 0.000 1.264 29 W CA -0.340 57.021 57.345 0.026 0.000 1.306 29 W CB -1.674 27.786 29.460 -0.001 0.000 1.110 29 W HN -0.116 nan 8.180 nan 0.000 0.606 30 Q N 2.806 122.463 119.800 -0.238 0.000 2.300 30 Q HA 0.289 4.629 4.340 -0.000 0.000 0.280 30 Q C -0.236 175.862 176.000 0.163 0.000 1.033 30 Q CA 0.189 55.963 55.803 -0.048 0.000 0.903 30 Q CB 0.983 29.585 28.738 -0.227 0.000 1.195 30 Q HN 0.286 nan 8.270 nan 0.000 0.386 31 V N 0.381 120.463 119.914 0.280 0.000 3.130 31 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 31 V C -0.642 175.743 176.094 0.484 0.000 1.158 31 V CA -0.542 61.971 62.300 0.354 0.000 1.029 31 V CB 2.037 34.029 31.823 0.283 0.000 1.057 31 V HN 0.771 nan 8.190 nan 0.000 0.436 32 T N 3.091 117.882 114.554 0.394 0.000 2.791 32 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 32 T C -0.938 174.023 174.700 0.436 0.000 0.999 32 T CA -0.379 61.948 62.100 0.378 0.000 0.952 32 T CB 0.719 69.444 68.868 -0.238 0.000 0.938 32 T HN 0.969 nan 8.240 nan 0.000 0.444 33 L N 6.321 127.805 121.223 0.434 0.000 2.305 33 L HA 0.566 4.905 4.340 -0.000 0.000 0.281 33 L C -0.634 176.463 176.870 0.378 0.000 1.085 33 L CA 0.195 55.227 54.840 0.321 0.000 0.813 33 L CB 0.327 42.485 42.059 0.165 0.000 1.157 33 L HN 0.744 nan 8.230 nan 0.000 0.436 34 H N 1.396 120.533 119.070 0.112 0.000 2.737 34 H HA 0.841 5.397 4.556 -0.000 0.000 0.358 34 H C -0.509 174.822 175.328 0.004 0.000 1.187 34 H CA -0.410 55.669 56.048 0.052 0.000 1.221 34 H CB 1.837 31.660 29.762 0.101 0.000 1.799 34 H HN 0.707 nan 8.280 nan 0.000 0.568 35 T N -1.732 112.857 114.554 0.059 0.000 2.903 35 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 35 T C -0.458 174.244 174.700 0.003 0.000 1.093 35 T CA -1.117 60.991 62.100 0.014 0.000 1.002 35 T CB 1.400 70.254 68.868 -0.023 0.000 1.127 35 T HN 0.601 nan 8.240 nan 0.000 0.488 36 T N 0.010 114.561 114.554 -0.006 0.000 3.253 36 T HA 0.608 4.958 4.350 -0.000 0.000 0.391 36 T C -0.069 174.625 174.700 -0.010 0.000 1.527 36 T CA -0.858 61.235 62.100 -0.012 0.000 1.268 36 T CB -0.564 68.292 68.868 -0.021 0.000 1.126 36 T HN 1.287 nan 8.240 nan 0.000 0.620 37 R N -0.697 119.704 120.500 -0.165 0.000 1.324 37 R HA -0.193 4.147 4.340 -0.000 0.000 0.434 37 R C -1.191 174.765 176.300 -0.573 0.000 1.325 37 R CA -0.562 55.365 56.100 -0.288 0.000 1.172 37 R CB -1.642 28.571 30.300 -0.145 0.000 3.276 37 R HN 0.697 nan 8.270 nan 0.000 0.517 38 H N 2.093 120.716 119.070 -0.744 0.000 3.004 38 H HA 0.213 4.769 4.556 -0.000 0.000 0.316 38 H C 0.619 175.794 175.328 -0.255 0.000 1.014 38 H CA 0.708 56.369 56.048 -0.646 0.000 1.454 38 H CB 0.991 30.555 29.762 -0.330 0.000 1.472 38 H HN 0.497 nan 8.280 nan 0.000 0.571 39 L N 4.160 125.023 121.223 -0.599 0.000 2.347 39 L HA 0.329 4.669 4.340 -0.000 0.000 0.196 39 L C -0.072 176.469 176.870 -0.548 0.000 1.072 39 L CA 0.946 55.528 54.840 -0.430 0.000 0.817 39 L CB 0.256 42.195 42.059 -0.201 0.000 1.029 39 L HN 0.673 nan 8.230 nan 0.000 0.478 40 c N -1.500 116.803 118.600 -0.495 0.000 3.332 40 c HA 0.764 5.334 4.570 -0.000 0.000 0.329 40 c C 0.376 174.555 174.090 0.148 0.000 1.434 40 c CA -0.648 55.550 56.329 -0.218 0.000 1.314 40 c CB 1.043 43.483 42.510 -0.117 0.000 1.664 40 c HN 0.569 nan 8.230 nan 0.000 0.457 41 G N -0.308 108.635 108.800 0.238 0.000 2.488 41 G HA2 0.744 4.704 3.960 -0.000 0.000 0.318 41 G HA3 0.744 4.704 3.960 -0.000 0.000 0.318 41 G C -0.421 174.610 174.900 0.219 0.000 1.188 41 G CA 0.202 45.504 45.100 0.337 0.000 0.944 41 G HN 1.372 nan 8.290 nan 0.000 0.495 42 G N -1.381 107.561 108.800 0.236 0.000 2.646 42 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 42 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 42 G C -1.205 173.831 174.900 0.226 0.000 1.445 42 G CA -0.374 44.846 45.100 0.199 0.000 0.814 42 G HN 0.847 nan 8.290 nan 0.000 0.495 43 S N -0.128 115.706 115.700 0.224 0.000 2.532 43 S HA 0.548 5.018 4.470 -0.000 0.000 0.299 43 S C -0.024 174.719 174.600 0.240 0.000 1.105 43 S CA -0.522 57.849 58.200 0.285 0.000 1.018 43 S CB 1.477 64.846 63.200 0.282 0.000 1.021 43 S HN 0.568 nan 8.310 nan 0.000 0.483 44 I N 3.550 124.278 120.570 0.264 0.000 2.556 44 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 44 I C 0.967 177.173 176.117 0.148 0.000 1.114 44 I CA 0.156 61.572 61.300 0.194 0.000 1.418 44 I CB 0.400 38.505 38.000 0.176 0.000 1.394 44 I HN 0.774 nan 8.210 nan 0.000 0.552 45 I N 1.971 122.632 120.570 0.152 0.000 4.442 45 I HA 0.569 4.739 4.170 -0.000 0.000 0.331 45 I C 0.410 176.622 176.117 0.159 0.000 1.364 45 I CA -0.186 61.180 61.300 0.109 0.000 1.207 45 I CB 0.864 38.921 38.000 0.094 0.000 1.298 45 I HN 0.550 nan 8.210 nan 0.000 0.463 46 G N 1.607 110.564 108.800 0.261 0.000 2.646 46 G HA2 0.153 4.113 3.960 -0.000 0.000 0.291 46 G HA3 0.153 4.113 3.960 -0.000 0.000 0.291 46 G C 0.153 175.261 174.900 0.348 0.000 1.445 46 G CA -0.051 45.264 45.100 0.359 0.000 0.814 46 G HN 0.066 nan 8.290 nan 0.000 0.495 47 N N -0.544 118.320 118.700 0.273 0.000 2.334 47 N HA -0.150 4.590 4.740 -0.000 0.000 0.187 47 N C 0.720 176.158 175.510 -0.120 0.000 1.016 47 N CA 1.835 54.893 53.050 0.013 0.000 0.879 47 N CB -0.188 38.227 38.487 -0.121 0.000 0.965 47 N HN 0.901 nan 8.380 nan 0.000 0.438 52 I N 4.072 124.820 120.570 0.297 0.000 2.468 52 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 52 I C -0.678 175.567 176.117 0.214 0.000 1.039 52 I CA -0.972 60.456 61.300 0.213 0.000 1.074 52 I CB 1.189 39.281 38.000 0.153 0.000 1.228 52 I HN 0.291 nan 8.210 nan 0.000 0.436 53 L N 6.055 127.392 121.223 0.190 0.000 2.349 53 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 53 L C 0.317 177.271 176.870 0.139 0.000 1.115 53 L CA 1.022 55.963 54.840 0.167 0.000 0.820 53 L CB 1.264 43.412 42.059 0.149 0.000 1.135 53 L HN 0.839 nan 8.230 nan 0.000 0.445 54 T N 2.765 117.383 114.554 0.106 0.000 2.648 54 T HA 0.750 5.100 4.350 -0.000 0.000 0.304 54 T C -1.436 173.262 174.700 -0.004 0.000 1.312 54 T CA -0.065 62.072 62.100 0.061 0.000 1.023 54 T CB 0.749 69.652 68.868 0.059 0.000 1.612 54 T HN 0.845 nan 8.240 nan 0.000 0.487 55 A N 0.519 123.294 122.820 -0.076 0.000 2.327 55 A HA 0.734 5.054 4.320 -0.000 0.000 0.283 55 A C 1.421 178.853 177.584 -0.252 0.000 1.127 55 A CA 0.309 52.247 52.037 -0.166 0.000 0.810 55 A CB 0.332 19.158 19.000 -0.291 0.000 1.066 55 A HN 1.224 nan 8.150 nan 0.000 0.492 56 A N 1.267 123.898 122.820 -0.315 0.000 1.968 56 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 56 A C 1.668 178.995 177.584 -0.429 0.000 1.169 56 A CA 1.512 53.244 52.037 -0.509 0.000 0.638 56 A CB -0.850 17.501 19.000 -1.083 0.000 0.812 56 A HN 1.050 nan 8.150 nan 0.000 0.446 57 H N -1.803 117.094 119.070 -0.288 0.000 2.563 57 H HA 0.034 4.590 4.556 -0.000 0.000 0.272 57 H C 0.156 175.472 175.328 -0.020 0.000 1.005 57 H CA 0.641 56.676 56.048 -0.022 0.000 1.171 57 H CB -1.144 28.670 29.762 0.088 0.000 1.351 57 H HN 0.297 nan 8.280 nan 0.000 0.602 58 c N 3.100 121.488 118.600 -0.352 0.000 2.896 58 c HA 0.282 4.852 4.570 -0.000 0.000 0.499 58 c C 0.066 174.096 174.090 -0.100 0.000 1.022 58 c CA -0.141 56.038 56.329 -0.250 0.000 1.127 58 c CB -2.367 39.996 42.510 -0.245 0.000 1.452 58 c HN 0.522 nan 8.230 nan 0.000 0.580 59 V N 2.438 122.365 119.914 0.021 0.000 2.898 59 V HA -0.076 4.044 4.120 -0.000 0.000 0.422 59 V C -0.183 175.927 176.094 0.026 0.000 0.682 59 V CA -0.077 62.235 62.300 0.019 0.000 1.953 59 V CB -1.209 30.622 31.823 0.014 0.000 2.453 59 V HN 0.705 nan 8.190 nan 0.000 0.484 60 E N 1.779 121.993 120.200 0.024 0.000 2.501 60 E HA 0.491 4.841 4.350 -0.000 0.000 0.200 60 E C 0.364 176.980 176.600 0.026 0.000 1.016 60 E CA 0.754 57.170 56.400 0.027 0.000 0.921 60 E CB 1.359 31.073 29.700 0.024 0.000 1.034 60 E HN 0.719 nan 8.360 nan 0.000 0.468 61 S N 0.593 116.307 115.700 0.024 0.000 2.626 61 S HA 0.230 4.699 4.470 -0.000 0.000 0.275 61 S C -2.442 172.173 174.600 0.024 0.000 1.175 61 S CA -1.252 56.962 58.200 0.023 0.000 0.982 61 S CB 1.022 64.234 63.200 0.019 0.000 1.093 61 S HN -0.130 nan 8.310 nan 0.000 0.472 62 P HA 0.035 nan 4.420 nan 0.000 0.239 62 P C 0.821 178.138 177.300 0.029 0.000 1.184 62 P CA 0.293 63.410 63.100 0.028 0.000 0.760 62 P CB 0.223 31.939 31.700 0.028 0.000 0.884 63 K N 1.828 122.243 120.400 0.025 0.000 2.296 63 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 63 K C 1.579 178.193 176.600 0.023 0.000 1.048 63 K CA 0.728 57.032 56.287 0.027 0.000 0.966 63 K CB -1.145 31.369 32.500 0.023 0.000 0.754 63 K HN 0.243 nan 8.250 nan 0.000 0.466 64 I N -1.136 119.444 120.570 0.017 0.000 3.806 64 I HA 0.295 4.465 4.170 -0.000 0.000 0.321 64 I C -0.529 175.592 176.117 0.007 0.000 1.315 64 I CA -0.177 61.127 61.300 0.007 0.000 1.148 64 I CB -0.078 37.925 38.000 0.005 0.000 1.028 64 I HN -0.181 nan 8.210 nan 0.000 0.415 65 L N 2.278 123.512 121.223 0.017 0.000 2.317 65 L HA 0.675 5.014 4.340 -0.000 0.000 0.281 65 L C -0.112 176.769 176.870 0.018 0.000 1.024 65 L CA -0.671 54.188 54.840 0.031 0.000 0.810 65 L CB 1.261 43.347 42.059 0.045 0.000 1.240 65 L HN 0.168 nan 8.230 nan 0.000 0.427 66 R N 2.978 123.488 120.500 0.017 0.000 2.532 66 R HA 0.505 4.845 4.340 -0.000 0.000 0.297 66 R C -1.351 174.962 176.300 0.022 0.000 0.984 66 R CA -0.760 55.281 56.100 -0.098 0.000 0.884 66 R CB 2.414 32.470 30.300 -0.408 0.000 1.182 66 R HN 0.273 nan 8.270 nan 0.000 0.442 67 V N 4.562 124.505 119.914 0.048 0.000 2.350 67 V HA 0.296 4.416 4.120 -0.000 0.000 0.276 67 V C -0.841 175.289 176.094 0.061 0.000 1.028 67 V CA -0.643 61.743 62.300 0.143 0.000 0.860 67 V CB 0.635 32.585 31.823 0.211 0.000 0.990 67 V HN 0.530 nan 8.190 nan 0.000 0.453 68 Y N 3.403 123.757 120.300 0.090 0.000 2.353 68 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 68 Y C 0.920 176.897 175.900 0.128 0.000 0.972 68 Y CA -0.225 57.905 58.100 0.049 0.000 1.157 68 Y CB 1.687 40.048 38.460 -0.166 0.000 1.157 68 Y HN 0.715 nan 8.280 nan 0.000 0.495 69 S N 0.908 116.782 115.700 0.290 0.000 2.745 69 S HA 0.627 5.097 4.470 -0.000 0.000 0.292 69 S C 1.027 175.751 174.600 0.208 0.000 1.133 69 S CA -0.318 58.046 58.200 0.274 0.000 0.998 69 S CB 1.309 64.715 63.200 0.343 0.000 1.087 69 S HN 1.330 nan 8.310 nan 0.000 0.551 70 G N 0.180 109.082 108.800 0.170 0.000 2.361 70 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.294 70 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.294 70 G C -0.066 174.906 174.900 0.120 0.000 1.004 70 G CA 0.453 45.625 45.100 0.119 0.000 0.870 70 G HN 0.668 nan 8.290 nan 0.000 0.510 71 I N -0.241 120.428 120.570 0.165 0.000 2.336 71 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 71 I C 1.079 177.353 176.117 0.261 0.000 0.991 71 I CA -0.684 60.704 61.300 0.146 0.000 1.227 71 I CB 1.403 39.430 38.000 0.044 0.000 1.366 71 I HN 0.086 nan 8.210 nan 0.000 0.466 72 L N 6.833 128.173 121.223 0.194 0.000 2.347 72 L HA 0.371 4.711 4.340 -0.000 0.000 0.196 72 L C 0.524 177.581 176.870 0.311 0.000 1.072 72 L CA 1.282 56.269 54.840 0.245 0.000 0.817 72 L CB -0.006 42.123 42.059 0.117 0.000 1.029 72 L HN 0.483 nan 8.230 nan 0.000 0.478 73 N N 0.248 119.035 118.700 0.144 0.000 2.443 73 N HA 0.152 4.892 4.740 -0.000 0.000 0.295 73 N C 0.070 175.534 175.510 -0.076 0.000 1.076 73 N CA -0.220 52.885 53.050 0.091 0.000 0.919 73 N CB 1.770 40.283 38.487 0.044 0.000 1.176 73 N HN 0.115 nan 8.380 nan 0.000 0.487 74 Q N 1.775 121.475 119.800 -0.167 0.000 2.369 74 Q HA 0.122 4.462 4.340 -0.000 0.000 0.206 74 Q C 1.316 177.194 176.000 -0.202 0.000 0.963 74 Q CA 1.072 56.672 55.803 -0.339 0.000 0.894 74 Q CB 0.021 28.535 28.738 -0.373 0.000 0.965 74 Q HN 0.756 nan 8.270 nan 0.000 0.475 75 A N 0.531 123.283 122.820 -0.113 0.000 2.072 75 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 75 A C 1.637 179.174 177.584 -0.079 0.000 1.156 75 A CA 0.961 52.949 52.037 -0.082 0.000 0.701 75 A CB -0.457 18.517 19.000 -0.043 0.000 0.816 75 A HN 0.616 nan 8.150 nan 0.000 0.458 76 E N 0.078 120.231 120.200 -0.079 0.000 2.409 76 E HA -0.018 4.332 4.350 -0.000 0.000 0.198 76 E C 0.113 176.664 176.600 -0.081 0.000 1.024 76 E CA 0.205 56.570 56.400 -0.059 0.000 0.861 76 E CB -0.385 29.294 29.700 -0.035 0.000 0.788 76 E HN 0.598 nan 8.360 nan 0.000 0.521 77 I N 2.658 123.133 120.570 -0.157 0.000 2.293 77 I HA 0.084 4.254 4.170 -0.000 0.000 0.299 77 I C 0.195 176.234 176.117 -0.130 0.000 1.153 77 I CA -0.132 61.039 61.300 -0.216 0.000 1.302 77 I CB 0.151 37.823 38.000 -0.547 0.000 1.460 77 I HN -0.034 nan 8.210 nan 0.000 0.552 78 K N 3.541 123.915 120.400 -0.044 0.000 2.632 78 K HA 0.176 4.496 4.320 -0.000 0.000 0.267 78 K C 1.219 177.834 176.600 0.026 0.000 1.028 78 K CA -0.478 55.800 56.287 -0.015 0.000 1.045 78 K CB 0.454 32.952 32.500 -0.004 0.000 1.400 78 K HN 0.483 nan 8.250 nan 0.000 0.522 79 E N -0.180 120.038 120.200 0.029 0.000 2.204 79 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 79 E C -0.506 176.145 176.600 0.085 0.000 0.989 79 E CA 1.253 57.684 56.400 0.053 0.000 0.824 79 E CB 0.143 29.863 29.700 0.034 0.000 0.756 79 E HN 0.225 nan 8.360 nan 0.000 0.477 80 D N 1.024 121.464 120.400 0.067 0.000 2.427 80 D HA 0.248 4.888 4.640 -0.000 0.000 0.226 80 D C -1.228 175.117 176.300 0.075 0.000 1.076 80 D CA -0.183 53.855 54.000 0.064 0.000 0.849 80 D CB 1.734 42.551 40.800 0.029 0.000 1.052 80 D HN -0.002 nan 8.370 nan 0.000 0.515 81 S N 2.395 118.108 115.700 0.022 0.000 2.473 81 S HA 0.748 5.217 4.470 -0.000 0.000 0.307 81 S C -0.424 174.019 174.600 -0.261 0.000 1.094 81 S CA -0.824 57.260 58.200 -0.193 0.000 1.070 81 S CB 0.843 63.918 63.200 -0.208 0.000 1.019 81 S HN 0.413 nan 8.310 nan 0.000 0.480 82 F N -0.323 119.282 119.950 -0.575 0.000 2.693 82 F HA 0.767 5.294 4.527 -0.000 0.000 0.309 82 F C -1.967 173.435 175.800 -0.664 0.000 1.129 82 F CA -1.854 55.689 58.000 -0.761 0.000 0.948 82 F CB 0.558 38.881 39.000 -1.129 0.000 1.315 82 F HN 0.366 nan 8.300 nan 0.000 0.447 83 F N 1.486 121.398 119.950 -0.063 0.000 2.399 83 F HA 0.705 5.232 4.527 0.000 0.000 0.334 83 F C 0.993 176.845 175.800 0.086 0.000 1.097 83 F CA -0.571 57.389 58.000 -0.066 0.000 1.076 83 F CB 1.810 40.779 39.000 -0.051 0.000 1.162 83 F HN 0.856 nan 8.300 nan 0.000 0.495 84 G N 1.140 110.060 108.800 0.200 0.000 2.476 84 G HA2 0.517 4.477 3.960 -0.000 0.000 0.286 84 G HA3 0.517 4.477 3.960 -0.000 0.000 0.286 84 G C -1.265 173.697 174.900 0.103 0.000 1.177 84 G CA -0.574 44.633 45.100 0.178 0.000 0.870 84 G HN 0.462 nan 8.290 nan 0.000 0.528 85 V N 1.053 121.011 119.914 0.073 0.000 2.370 85 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 85 V C 1.078 177.173 176.094 0.001 0.000 1.029 85 V CA -0.339 61.977 62.300 0.026 0.000 0.870 85 V CB 1.279 33.125 31.823 0.038 0.000 0.984 85 V HN 0.991 nan 8.190 nan 0.000 0.451 86 Q N 3.506 123.282 119.800 -0.041 0.000 2.163 86 Q HA 0.037 4.377 4.340 -0.000 0.000 0.198 86 Q C 0.280 176.265 176.000 -0.025 0.000 0.954 86 Q CA 1.164 56.939 55.803 -0.046 0.000 0.851 86 Q CB 0.540 29.220 28.738 -0.097 0.000 0.928 86 Q HN 0.940 nan 8.270 nan 0.000 0.459 87 E N -0.871 119.316 120.200 -0.020 0.000 2.400 87 E HA 0.321 4.670 4.350 -0.000 0.000 0.285 87 E C -1.396 175.233 176.600 0.048 0.000 1.005 87 E CA -0.536 55.876 56.400 0.019 0.000 0.816 87 E CB 0.553 30.270 29.700 0.029 0.000 1.220 87 E HN 0.081 nan 8.360 nan 0.000 0.426 88 I N 2.969 123.578 120.570 0.065 0.000 2.304 88 I HA 0.347 4.516 4.170 -0.000 0.000 0.291 88 I C -0.323 175.864 176.117 0.116 0.000 1.018 88 I CA -0.738 60.614 61.300 0.087 0.000 1.260 88 I CB 0.758 38.799 38.000 0.068 0.000 1.390 88 I HN 0.453 nan 8.210 nan 0.000 0.475 89 I N 7.678 128.343 120.570 0.159 0.000 2.330 89 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 89 I C -0.257 176.017 176.117 0.262 0.000 1.001 89 I CA -0.323 61.092 61.300 0.192 0.000 1.193 89 I CB 1.021 39.124 38.000 0.172 0.000 1.345 89 I HN 0.414 nan 8.210 nan 0.000 0.461 90 I N 5.313 126.031 120.570 0.247 0.000 2.404 90 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 90 I C 0.484 176.787 176.117 0.310 0.000 0.992 90 I CA -0.810 60.629 61.300 0.232 0.000 1.149 90 I CB 1.275 39.355 38.000 0.133 0.000 1.315 90 I HN 0.526 nan 8.210 nan 0.000 0.446 91 H N 6.597 125.746 119.070 0.132 0.000 3.192 91 H HA -0.085 4.471 4.556 -0.000 0.000 0.295 91 H C 0.379 175.755 175.328 0.079 0.000 0.943 91 H CA 0.680 56.697 56.048 -0.052 0.000 1.416 91 H CB 0.712 30.203 29.762 -0.451 0.000 1.434 91 H HN 0.608 nan 8.280 nan 0.000 0.565 92 D N 3.729 124.120 120.400 -0.016 0.000 2.311 92 D HA -0.173 4.466 4.640 -0.000 0.000 0.212 92 D C 1.350 177.686 176.300 0.060 0.000 0.972 92 D CA 1.068 55.095 54.000 0.045 0.000 0.887 92 D CB 0.144 40.944 40.800 -0.001 0.000 0.915 92 D HN 0.668 nan 8.370 nan 0.000 0.497 93 Q N -0.708 119.197 119.800 0.174 0.000 2.246 93 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 93 Q C -0.395 175.492 176.000 -0.188 0.000 0.883 93 Q CA -0.359 55.364 55.803 -0.133 0.000 0.952 93 Q CB 0.250 28.710 28.738 -0.465 0.000 1.078 93 Q HN 0.239 nan 8.270 nan 0.000 0.493 94 Y N 0.366 120.671 120.300 0.008 0.000 2.319 94 Y HA 0.104 4.653 4.550 -0.000 0.000 0.328 94 Y C 0.557 176.468 175.900 0.019 0.000 1.133 94 Y CA 0.712 58.839 58.100 0.045 0.000 1.265 94 Y CB 0.811 39.325 38.460 0.089 0.000 1.218 94 Y HN -0.158 nan 8.280 nan 0.000 0.508 95 K N 3.577 123.370 120.400 -1.012 0.000 2.868 95 K HA 0.347 4.667 4.320 -0.000 0.000 0.197 95 K C -1.093 174.986 176.600 -0.869 0.000 1.543 95 K CA 0.020 55.829 56.287 -0.797 0.000 1.212 95 K CB 0.718 33.013 32.500 -0.342 0.000 1.840 95 K HN 0.749 nan 8.250 nan 0.000 0.571 96 M N 0.529 119.773 119.600 -0.595 0.000 2.238 96 M HA 0.313 4.793 4.480 -0.000 0.000 0.278 96 M C 0.112 176.306 176.300 -0.177 0.000 1.040 96 M CA -0.404 54.702 55.300 -0.323 0.000 0.969 96 M CB 2.205 34.660 32.600 -0.242 0.000 1.694 96 M HN 0.251 nan 8.290 nan 0.000 0.472 97 A N 1.951 124.721 122.820 -0.082 0.000 1.909 97 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 97 A C 1.553 178.897 177.584 -0.400 0.000 1.223 97 A CA 2.509 54.461 52.037 -0.142 0.000 0.658 97 A CB -0.477 18.299 19.000 -0.374 0.000 0.831 97 A HN 0.916 nan 8.150 nan 0.000 0.462 98 E N -0.101 119.663 120.200 -0.726 0.000 2.331 98 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 98 E C 1.964 178.340 176.600 -0.374 0.000 1.008 98 E CA 1.168 57.006 56.400 -0.937 0.000 0.843 98 E CB -0.192 28.952 29.700 -0.926 0.000 0.761 98 E HN 0.542 nan 8.360 nan 0.000 0.507 99 S N -0.880 114.695 115.700 -0.207 0.000 2.548 99 S HA 0.340 4.810 4.470 -0.000 0.000 0.215 99 S C 0.744 175.357 174.600 0.022 0.000 0.976 99 S CA 0.347 58.515 58.200 -0.053 0.000 0.908 99 S CB 0.351 63.537 63.200 -0.024 0.000 0.781 99 S HN 0.481 nan 8.310 nan 0.000 0.519 100 G N 0.584 109.380 108.800 -0.006 0.000 2.548 100 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.208 100 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.208 100 G C -0.381 174.559 174.900 0.068 0.000 1.308 100 G CA -0.371 44.683 45.100 -0.078 0.000 0.924 100 G HN 0.373 nan 8.290 nan 0.000 0.540 101 Y N -1.470 118.851 120.300 0.035 0.000 4.079 101 Y HA -0.178 4.372 4.550 -0.001 0.000 0.223 101 Y C 0.971 176.812 175.900 -0.097 0.000 1.155 101 Y CA 1.128 59.134 58.100 -0.157 0.000 1.805 101 Y CB -1.420 36.952 38.460 -0.146 0.000 1.571 101 Y HN 0.689 nan 8.280 nan 0.000 0.654 102 D N 1.662 122.072 120.400 0.016 0.000 2.688 102 D HA 0.350 4.990 4.640 -0.000 0.000 0.228 102 D C -0.149 176.039 176.300 -0.188 0.000 1.116 102 D CA 0.297 54.279 54.000 -0.029 0.000 1.023 102 D CB -0.350 40.539 40.800 0.148 0.000 1.100 102 D HN 0.494 nan 8.370 nan 0.000 0.487 103 I N 0.557 120.935 120.570 -0.321 0.000 2.686 103 I HA 0.677 4.846 4.170 -0.000 0.000 0.295 103 I C -1.647 174.391 176.117 -0.132 0.000 1.114 103 I CA -0.674 60.451 61.300 -0.291 0.000 1.038 103 I CB 1.749 39.384 38.000 -0.608 0.000 1.238 103 I HN 0.176 nan 8.210 nan 0.000 0.420 104 A N 7.385 130.230 122.820 0.041 0.000 2.547 104 A HA 0.711 5.031 4.320 -0.000 0.000 0.297 104 A C -2.000 175.723 177.584 0.233 0.000 1.056 104 A CA -0.510 51.630 52.037 0.172 0.000 0.688 104 A CB 1.551 20.570 19.000 0.032 0.000 1.282 104 A HN 0.641 nan 8.150 nan 0.000 0.400 105 L N 1.600 122.996 121.223 0.287 0.000 2.331 105 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 105 L C -0.855 176.172 176.870 0.263 0.000 1.022 105 L CA -0.669 54.333 54.840 0.270 0.000 0.812 105 L CB 1.692 43.878 42.059 0.210 0.000 1.257 105 L HN 0.621 nan 8.230 nan 0.000 0.435 106 L N 3.507 124.893 121.223 0.272 0.000 2.342 106 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 106 L C -0.304 176.586 176.870 0.034 0.000 0.997 106 L CA -0.503 54.425 54.840 0.146 0.000 0.838 106 L CB 1.745 43.864 42.059 0.101 0.000 1.224 106 L HN 0.520 nan 8.230 nan 0.000 0.416 107 K N 4.653 124.959 120.400 -0.157 0.000 2.285 107 K HA 0.468 4.787 4.320 -0.000 0.000 0.286 107 K C -0.510 175.852 176.600 -0.397 0.000 1.072 107 K CA -0.495 55.376 56.287 -0.693 0.000 0.913 107 K CB 0.788 32.852 32.500 -0.727 0.000 1.067 107 K HN 0.534 nan 8.250 nan 0.000 0.479 108 L N 3.329 124.296 121.223 -0.425 0.000 2.466 108 L HA 0.102 4.442 4.340 -0.000 0.000 0.257 108 L C 1.437 178.194 176.870 -0.188 0.000 1.189 108 L CA -0.168 54.536 54.840 -0.226 0.000 0.813 108 L CB 0.760 42.670 42.059 -0.248 0.000 1.118 108 L HN 0.757 nan 8.230 nan 0.000 0.471 109 E N -0.340 119.820 120.200 -0.066 0.000 2.152 109 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 109 E C 0.140 176.714 176.600 -0.044 0.000 0.983 109 E CA 0.892 57.263 56.400 -0.049 0.000 0.818 109 E CB 0.358 30.054 29.700 -0.007 0.000 0.758 109 E HN 0.795 nan 8.360 nan 0.000 0.467 110 T N -3.598 110.962 114.554 0.009 0.000 2.887 110 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 110 T C 0.044 174.720 174.700 -0.041 0.000 1.087 110 T CA -1.011 61.106 62.100 0.028 0.000 1.009 110 T CB 1.679 70.620 68.868 0.123 0.000 1.203 110 T HN -0.273 nan 8.240 nan 0.000 0.518 111 T N 1.190 115.716 114.554 -0.045 0.000 2.904 111 T HA 0.480 4.830 4.350 -0.000 0.000 0.290 111 T C -0.097 174.526 174.700 -0.129 0.000 1.018 111 T CA -0.447 61.572 62.100 -0.136 0.000 1.075 111 T CB 0.777 69.576 68.868 -0.115 0.000 0.986 111 T HN 0.533 nan 8.240 nan 0.000 0.523 112 V N 3.634 123.382 119.914 -0.278 0.000 2.383 112 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 112 V C 0.428 176.516 176.094 -0.009 0.000 1.036 112 V CA -0.939 61.244 62.300 -0.195 0.000 0.889 112 V CB 1.100 32.764 31.823 -0.265 0.000 0.985 112 V HN 0.822 nan 8.190 nan 0.000 0.459 113 N N 4.908 123.691 118.700 0.138 0.000 2.416 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 113 N C -0.738 174.915 175.510 0.239 0.000 1.195 113 N CA -0.102 53.005 53.050 0.095 0.000 0.943 113 N CB 0.163 38.712 38.487 0.104 0.000 1.115 113 N HN 0.432 nan 8.380 nan 0.000 0.481 114 Y N 2.499 122.829 120.300 0.051 0.000 2.569 114 Y HA 0.376 4.926 4.550 -0.000 0.000 0.332 114 Y C 0.928 176.859 175.900 0.052 0.000 1.120 114 Y CA -0.812 57.320 58.100 0.054 0.000 1.416 114 Y CB -0.274 38.215 38.460 0.047 0.000 1.210 114 Y HN 0.657 nan 8.280 nan 0.000 0.528 115 A N 2.397 125.339 122.820 0.204 0.000 3.065 115 A HA 0.529 4.849 4.320 -0.000 0.000 0.293 115 A C 0.259 177.886 177.584 0.072 0.000 1.213 115 A CA -0.500 51.608 52.037 0.118 0.000 0.667 115 A CB 0.469 19.528 19.000 0.099 0.000 1.412 115 A HN 0.414 nan 8.150 nan 0.000 0.601 116 D N 0.052 120.478 120.400 0.044 0.000 2.347 116 D HA 0.057 4.696 4.640 -0.000 0.000 0.213 116 D C 1.690 177.986 176.300 -0.006 0.000 0.985 116 D CA 1.680 55.687 54.000 0.012 0.000 0.879 116 D CB 0.240 41.040 40.800 0.000 0.000 0.919 116 D HN 0.421 nan 8.370 nan 0.000 0.526 117 S N -1.222 114.490 115.700 0.021 0.000 2.540 117 S HA 0.175 4.645 4.470 -0.000 0.000 0.222 117 S C 0.368 174.996 174.600 0.047 0.000 1.008 117 S CA -0.480 57.730 58.200 0.015 0.000 0.939 117 S CB 0.350 63.569 63.200 0.031 0.000 0.865 117 S HN 0.052 nan 8.310 nan 0.000 0.499 118 Q N 1.532 121.379 119.800 0.078 0.000 2.526 118 Q HA 0.507 4.847 4.340 -0.000 0.000 0.238 118 Q C -0.825 175.230 176.000 0.092 0.000 0.866 118 Q CA -0.558 55.316 55.803 0.118 0.000 0.801 118 Q CB 1.811 30.663 28.738 0.190 0.000 1.380 118 Q HN 0.547 nan 8.270 nan 0.000 0.446 122 I N 1.154 121.617 120.570 -0.179 0.000 2.532 122 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 122 I C 0.183 176.118 176.117 -0.304 0.000 1.014 122 I CA -0.387 60.605 61.300 -0.514 0.000 1.340 122 I CB 0.852 38.173 38.000 -1.133 0.000 1.422 122 I HN 0.479 nan 8.210 nan 0.000 0.528 123 C N 7.259 126.368 119.300 -0.319 0.000 2.644 123 C HA 0.302 4.762 4.460 -0.000 0.000 0.417 123 C C 0.489 175.438 174.990 -0.068 0.000 1.304 123 C CA -0.519 58.389 59.018 -0.183 0.000 2.035 123 C CB -0.221 27.376 27.740 -0.238 0.000 2.673 123 C HN 0.580 nan 8.230 nan 0.000 0.602 124 L N 4.759 126.010 121.223 0.046 0.000 2.439 124 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 124 L C -1.913 175.087 176.870 0.218 0.000 1.153 124 L CA -1.386 53.518 54.840 0.107 0.000 0.808 124 L CB 0.245 42.349 42.059 0.077 0.000 1.126 124 L HN 0.407 nan 8.230 nan 0.000 0.460 125 P HA -0.035 nan 4.420 nan 0.000 0.266 125 P C -0.863 176.459 177.300 0.037 0.000 1.195 125 P CA 0.033 63.168 63.100 0.059 0.000 0.768 125 P CB 0.645 32.388 31.700 0.072 0.000 0.838 126 S N 2.662 118.339 115.700 -0.039 0.000 2.411 126 S HA 0.123 4.593 4.470 -0.000 0.000 0.294 126 S C 1.282 175.880 174.600 -0.003 0.000 1.115 126 S CA -0.544 57.650 58.200 -0.010 0.000 1.071 126 S CB -0.268 62.913 63.200 -0.033 0.000 0.967 126 S HN 0.333 nan 8.310 nan 0.000 0.488 127 K N 3.922 124.332 120.400 0.018 0.000 2.056 127 K HA -0.213 4.106 4.320 -0.000 0.000 0.225 127 K C 1.545 178.147 176.600 0.003 0.000 1.053 127 K CA 1.970 58.269 56.287 0.018 0.000 0.966 127 K CB -0.743 31.770 32.500 0.021 0.000 0.735 127 K HN 0.789 nan 8.250 nan 0.000 0.455 128 G N 0.160 108.958 108.800 -0.003 0.000 3.286 128 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.213 128 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.213 128 G C -0.197 174.687 174.900 -0.027 0.000 1.274 128 G CA 0.346 45.438 45.100 -0.013 0.000 1.218 128 G HN 0.370 nan 8.290 nan 0.000 0.504 129 D N -0.871 119.511 120.400 -0.030 0.000 3.404 129 D HA 0.064 4.704 4.640 -0.000 0.000 0.329 129 D C 1.608 177.884 176.300 -0.040 0.000 1.421 129 D CA -0.339 53.629 54.000 -0.054 0.000 0.742 129 D CB 0.229 40.983 40.800 -0.077 0.000 1.290 129 D HN 0.523 nan 8.370 nan 0.000 0.600 130 R N -1.227 119.259 120.500 -0.023 0.000 2.335 130 R HA 0.286 4.626 4.340 -0.000 0.000 0.210 130 R C -0.040 176.243 176.300 -0.027 0.000 0.892 130 R CA -0.221 55.882 56.100 0.005 0.000 1.048 130 R CB 0.383 30.710 30.300 0.046 0.000 1.067 130 R HN -0.176 nan 8.270 nan 0.000 0.524 131 N N 2.839 121.505 118.700 -0.057 0.000 2.699 131 N HA 0.183 4.923 4.740 -0.000 0.000 0.232 131 N C -0.874 174.554 175.510 -0.137 0.000 1.027 131 N CA -0.284 52.725 53.050 -0.068 0.000 0.920 131 N CB 1.721 40.186 38.487 -0.037 0.000 1.148 131 N HN 0.272 nan 8.380 nan 0.000 0.509 132 I N -0.613 119.735 120.570 -0.369 0.000 2.646 132 I HA 0.535 4.705 4.170 -0.000 0.000 0.299 132 I C -1.442 174.440 176.117 -0.391 0.000 1.036 132 I CA -0.849 60.262 61.300 -0.315 0.000 1.074 132 I CB 1.133 39.040 38.000 -0.156 0.000 1.258 132 I HN 0.102 nan 8.210 nan 0.000 0.430 133 Y N 3.397 123.663 120.300 -0.058 0.000 2.341 133 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 133 Y C 1.574 177.442 175.900 -0.054 0.000 1.014 133 Y CA -0.337 57.734 58.100 -0.049 0.000 1.111 133 Y CB 2.124 40.559 38.460 -0.042 0.000 1.194 133 Y HN 0.708 nan 8.280 nan 0.000 0.462 134 T N -3.144 111.482 114.554 0.120 0.000 3.015 134 T HA 0.064 4.413 4.350 -0.000 0.000 0.250 134 T C 0.276 175.011 174.700 0.059 0.000 1.057 134 T CA 0.314 62.444 62.100 0.050 0.000 1.066 134 T CB 0.147 69.033 68.868 0.031 0.000 0.959 134 T HN 0.375 nan 8.240 nan 0.000 0.488 135 D N 1.265 121.729 120.400 0.107 0.000 2.590 135 D HA 0.373 5.013 4.640 -0.000 0.000 0.280 135 D C -1.153 175.289 176.300 0.236 0.000 1.197 135 D CA -0.596 53.502 54.000 0.164 0.000 0.967 135 D CB -0.252 40.631 40.800 0.139 0.000 0.987 135 D HN 0.335 nan 8.370 nan 0.000 0.508 136 c N 2.089 120.747 118.600 0.097 0.000 2.382 136 c HA 0.619 5.189 4.570 -0.000 0.000 0.327 136 c C -0.516 173.566 174.090 -0.014 0.000 1.250 136 c CA -0.814 55.587 56.329 0.119 0.000 1.707 136 c CB -0.054 42.430 42.510 -0.044 0.000 2.272 136 c HN 0.480 nan 8.230 nan 0.000 0.506 137 W N 1.409 122.796 121.300 0.145 0.000 2.819 137 W HA 0.652 5.312 4.660 -0.000 0.000 0.337 137 W C -0.537 175.885 176.519 -0.163 0.000 1.077 137 W CA -0.678 56.681 57.345 0.023 0.000 1.226 137 W CB 1.368 30.880 29.460 0.087 0.000 1.419 137 W HN 0.408 nan 8.180 nan 0.000 0.502 138 V N 3.976 123.895 119.914 0.009 0.000 2.409 138 V HA 0.763 4.883 4.120 -0.000 0.000 0.291 138 V C -0.353 175.639 176.094 -0.171 0.000 1.020 138 V CA -0.321 61.945 62.300 -0.056 0.000 0.848 138 V CB 1.143 33.000 31.823 0.057 0.000 0.990 138 V HN 0.601 nan 8.190 nan 0.000 0.430 139 T N 3.024 117.385 114.554 -0.322 0.000 2.932 139 T HA 1.006 5.356 4.350 -0.000 0.000 0.289 139 T C -0.012 174.470 174.700 -0.363 0.000 1.039 139 T CA -0.291 61.527 62.100 -0.470 0.000 1.024 139 T CB 1.844 70.180 68.868 -0.886 0.000 1.090 139 T HN 1.680 nan 8.240 nan 0.000 0.496 140 G N -0.583 107.926 108.800 -0.484 0.000 2.321 140 G HA2 0.326 4.286 3.960 -0.000 0.000 0.298 140 G HA3 0.326 4.286 3.960 -0.000 0.000 0.298 140 G C -1.232 173.366 174.900 -0.503 0.000 1.385 140 G CA -0.885 43.952 45.100 -0.438 0.000 0.856 140 G HN 0.676 nan 8.290 nan 0.000 0.584 141 W N 1.316 122.578 121.300 -0.062 0.000 3.194 141 W HA 0.391 5.050 4.660 -0.000 0.000 0.408 141 W C 1.153 177.699 176.519 0.045 0.000 1.072 141 W CA -0.103 57.188 57.345 -0.089 0.000 1.953 141 W CB 0.663 29.931 29.460 -0.319 0.000 1.091 141 W HN 0.842 nan 8.180 nan 0.000 0.699 142 G N 0.218 109.159 108.800 0.235 0.000 2.583 142 G HA2 0.054 4.014 3.960 -0.000 0.000 0.275 142 G HA3 0.054 4.014 3.960 -0.000 0.000 0.275 142 G C -0.768 174.355 174.900 0.371 0.000 1.342 142 G CA -0.294 44.974 45.100 0.279 0.000 1.030 142 G HN -0.089 nan 8.290 nan 0.000 0.520 143 Y N -0.718 119.631 120.300 0.082 0.000 2.457 143 Y HA 0.216 4.766 4.550 -0.000 0.000 0.341 143 Y C 1.934 177.859 175.900 0.043 0.000 1.240 143 Y CA -0.348 57.788 58.100 0.059 0.000 1.437 143 Y CB 0.842 39.333 38.460 0.052 0.000 1.328 143 Y HN 0.404 nan 8.280 nan 0.000 0.588 144 R N 1.014 121.601 120.500 0.145 0.000 2.362 144 R HA 0.152 4.492 4.340 -0.000 0.000 0.227 144 R C -0.598 175.746 176.300 0.073 0.000 0.905 144 R CA 0.085 56.233 56.100 0.081 0.000 1.067 144 R CB 0.235 30.556 30.300 0.035 0.000 1.078 144 R HN 0.647 nan 8.270 nan 0.000 0.516 145 K N -0.910 119.554 120.400 0.107 0.000 2.738 145 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 145 K C -1.139 175.544 176.600 0.138 0.000 1.069 145 K CA -0.903 55.439 56.287 0.092 0.000 0.942 145 K CB 0.301 32.826 32.500 0.042 0.000 1.381 145 K HN -0.177 nan 8.250 nan 0.000 0.399 149 D N 0.565 120.790 120.400 -0.291 0.000 2.758 149 D HA 0.464 5.104 4.640 -0.000 0.000 0.279 149 D C -0.774 174.880 176.300 -1.078 0.000 1.111 149 D CA -0.346 53.326 54.000 -0.546 0.000 1.109 149 D CB 1.456 42.001 40.800 -0.427 0.000 1.428 149 D HN 0.023 nan 8.370 nan 0.000 0.586 150 K N 0.062 119.996 120.400 -0.777 0.000 2.400 150 K HA 0.499 4.818 4.320 -0.000 0.000 0.246 150 K C -0.157 176.294 176.600 -0.247 0.000 0.995 150 K CA -0.994 54.979 56.287 -0.522 0.000 0.840 150 K CB 1.701 34.093 32.500 -0.181 0.000 1.293 150 K HN 0.519 nan 8.250 nan 0.000 0.445 151 I N 1.611 122.252 120.570 0.118 0.000 2.775 151 I HA -0.077 4.093 4.170 -0.000 0.000 0.290 151 I C -0.333 175.867 176.117 0.139 0.000 1.203 151 I CA 0.091 61.541 61.300 0.249 0.000 1.433 151 I CB 0.700 38.855 38.000 0.258 0.000 1.354 151 I HN 0.566 nan 8.210 nan 0.000 0.579 152 Q N 5.856 125.772 119.800 0.192 0.000 2.327 152 Q HA 0.032 4.372 4.340 -0.000 0.000 0.254 152 Q C 0.318 176.456 176.000 0.231 0.000 0.952 152 Q CA 0.049 55.953 55.803 0.170 0.000 0.884 152 Q CB 1.240 30.071 28.738 0.156 0.000 1.224 152 Q HN 0.798 nan 8.270 nan 0.000 0.422 153 N N 0.919 119.708 118.700 0.150 0.000 2.135 153 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 153 N C -0.369 175.290 175.510 0.249 0.000 1.027 153 N CA 0.989 54.111 53.050 0.120 0.000 0.849 153 N CB 0.454 38.974 38.487 0.055 0.000 1.002 153 N HN 0.376 nan 8.380 nan 0.000 0.425 154 T N 1.484 116.175 114.554 0.228 0.000 2.767 154 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 154 T C -0.351 174.435 174.700 0.144 0.000 0.963 154 T CA -0.690 61.543 62.100 0.222 0.000 1.019 154 T CB 1.270 70.201 68.868 0.105 0.000 0.923 154 T HN 0.166 nan 8.240 nan 0.000 0.468 155 L N 3.906 125.166 121.223 0.061 0.000 2.660 155 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 155 L C 0.305 176.984 176.870 -0.319 0.000 1.194 155 L CA 0.478 54.948 54.840 -0.617 0.000 0.945 155 L CB 0.025 41.722 42.059 -0.604 0.000 1.212 155 L HN 0.556 nan 8.230 nan 0.000 0.490 156 Q N 4.528 124.128 119.800 -0.333 0.000 2.260 156 Q HA 0.562 4.902 4.340 -0.000 0.000 0.238 156 Q C -0.803 175.099 176.000 -0.164 0.000 0.948 156 Q CA -0.246 55.468 55.803 -0.148 0.000 0.895 156 Q CB 1.221 29.909 28.738 -0.084 0.000 1.218 156 Q HN 0.696 nan 8.270 nan 0.000 0.470 157 K N -0.386 120.005 120.400 -0.015 0.000 2.480 157 K HA 0.947 5.267 4.320 -0.000 0.000 0.258 157 K C -1.795 174.924 176.600 0.198 0.000 0.990 157 K CA -1.204 55.117 56.287 0.056 0.000 0.857 157 K CB 1.850 34.492 32.500 0.236 0.000 1.384 157 K HN 0.485 nan 8.250 nan 0.000 0.446 158 A N 1.580 124.562 122.820 0.270 0.000 2.530 158 A HA 0.335 4.655 4.320 -0.000 0.000 0.297 158 A C -1.698 175.810 177.584 -0.126 0.000 1.059 158 A CA -0.862 51.250 52.037 0.125 0.000 0.782 158 A CB 1.469 20.505 19.000 0.060 0.000 1.301 158 A HN 0.723 nan 8.150 nan 0.000 0.394 159 K N 2.815 122.831 120.400 -0.639 0.000 2.297 159 K HA 0.585 4.905 4.320 -0.000 0.000 0.286 159 K C -0.848 175.544 176.600 -0.347 0.000 1.053 159 K CA -0.250 55.391 56.287 -1.076 0.000 0.940 159 K CB 0.364 31.913 32.500 -1.585 0.000 1.019 159 K HN 0.571 nan 8.250 nan 0.000 0.475 160 I N 6.012 126.366 120.570 -0.360 0.000 2.582 160 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 160 I C -2.427 173.426 176.117 -0.439 0.000 1.066 160 I CA -2.875 58.197 61.300 -0.379 0.000 1.053 160 I CB 1.479 39.349 38.000 -0.217 0.000 1.241 160 I HN 0.519 nan 8.210 nan 0.000 0.421 161 P HA 0.340 nan 4.420 nan 0.000 0.280 161 P C -0.172 176.962 177.300 -0.277 0.000 1.244 161 P CA -0.390 62.475 63.100 -0.390 0.000 0.784 161 P CB 0.740 32.170 31.700 -0.450 0.000 0.913 162 L N 2.352 123.474 121.223 -0.169 0.000 2.476 162 L HA 0.294 4.634 4.340 -0.000 0.000 0.264 162 L C 0.158 176.964 176.870 -0.107 0.000 1.224 162 L CA -0.262 54.505 54.840 -0.122 0.000 0.821 162 L CB 0.384 42.410 42.059 -0.054 0.000 1.101 162 L HN 0.105 nan 8.230 nan 0.000 0.488 163 V N -0.203 119.663 119.914 -0.079 0.000 2.638 163 V HA 0.220 4.340 4.120 -0.000 0.000 0.306 163 V C 0.215 176.286 176.094 -0.039 0.000 1.052 163 V CA -0.841 61.425 62.300 -0.057 0.000 0.885 163 V CB 2.049 33.846 31.823 -0.043 0.000 0.999 163 V HN 0.924 nan 8.190 nan 0.000 0.424 164 T N 0.966 115.500 114.554 -0.033 0.000 2.906 164 T HA -0.016 4.334 4.350 -0.000 0.000 0.320 164 T C 1.108 175.803 174.700 -0.010 0.000 1.088 164 T CA 0.650 62.735 62.100 -0.025 0.000 1.120 164 T CB 0.267 69.124 68.868 -0.019 0.000 1.000 164 T HN 0.712 nan 8.240 nan 0.000 0.550 165 N N 0.793 119.488 118.700 -0.009 0.000 2.166 165 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 165 N C 1.804 177.333 175.510 0.031 0.000 1.019 165 N CA 1.690 54.744 53.050 0.008 0.000 0.856 165 N CB -0.225 38.266 38.487 0.006 0.000 0.993 165 N HN 0.854 nan 8.380 nan 0.000 0.426 166 E N 0.498 120.713 120.200 0.025 0.000 2.023 166 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 166 E C 1.664 178.282 176.600 0.029 0.000 1.003 166 E CA 1.357 57.773 56.400 0.028 0.000 0.809 166 E CB -0.137 29.574 29.700 0.017 0.000 0.755 166 E HN 0.307 nan 8.360 nan 0.000 0.449 167 E N 0.005 120.215 120.200 0.018 0.000 2.077 167 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 167 E C 2.284 178.903 176.600 0.031 0.000 0.989 167 E CA 0.979 57.387 56.400 0.013 0.000 0.800 167 E CB -0.813 28.885 29.700 -0.003 0.000 0.746 167 E HN 0.391 nan 8.360 nan 0.000 0.452 168 c N 1.100 119.730 118.600 0.050 0.000 2.413 168 c HA -0.194 4.376 4.570 -0.000 0.000 0.277 168 c C 2.851 177.053 174.090 0.186 0.000 1.228 168 c CA 1.630 58.026 56.329 0.112 0.000 1.731 168 c CB -0.768 41.802 42.510 0.100 0.000 2.042 168 c HN 0.388 nan 8.230 nan 0.000 0.468 169 Q N 0.888 120.776 119.800 0.147 0.000 2.181 169 Q HA -0.171 4.168 4.340 -0.000 0.000 0.205 169 Q C 2.097 178.178 176.000 0.134 0.000 0.980 169 Q CA 1.933 57.835 55.803 0.164 0.000 0.862 169 Q CB -0.363 28.440 28.738 0.108 0.000 0.905 169 Q HN 0.695 nan 8.270 nan 0.000 0.429 170 K N -0.684 119.762 120.400 0.077 0.000 2.211 170 K HA -0.052 4.267 4.320 -0.000 0.000 0.203 170 K C 1.762 178.370 176.600 0.014 0.000 1.050 170 K CA 1.042 57.353 56.287 0.040 0.000 0.945 170 K CB 0.055 32.566 32.500 0.018 0.000 0.732 170 K HN 0.086 nan 8.250 nan 0.000 0.451 171 R N -0.755 119.738 120.500 -0.012 0.000 2.334 171 R HA 0.128 4.467 4.340 -0.000 0.000 0.216 171 R C -0.507 175.631 176.300 -0.270 0.000 0.905 171 R CA 0.164 56.172 56.100 -0.153 0.000 1.064 171 R CB 0.426 30.585 30.300 -0.235 0.000 1.046 171 R HN 0.074 nan 8.270 nan 0.000 0.508 172 Y N -1.376 118.982 120.300 0.097 0.000 2.386 172 Y HA 0.227 4.777 4.550 -0.000 0.000 0.334 172 Y C 1.167 177.146 175.900 0.131 0.000 1.002 172 Y CA -0.886 57.326 58.100 0.188 0.000 1.068 172 Y CB 2.261 40.873 38.460 0.253 0.000 1.203 172 Y HN 0.111 nan 8.280 nan 0.000 0.443 173 G N 2.134 110.906 108.800 -0.047 0.000 2.359 173 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.311 173 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.311 173 G C 0.085 174.663 174.900 -0.536 0.000 1.025 173 G CA 1.332 46.270 45.100 -0.270 0.000 0.694 173 G HN 0.688 nan 8.290 nan 0.000 0.542 174 H N -1.864 117.290 119.070 0.140 0.000 2.894 174 H HA 0.576 5.131 4.556 -0.000 0.000 0.368 174 H C -0.577 174.805 175.328 0.091 0.000 1.181 174 H CA -1.010 55.096 56.048 0.096 0.000 1.146 174 H CB 1.825 31.669 29.762 0.137 0.000 1.839 174 H HN 0.027 nan 8.280 nan 0.000 0.557 175 K N 2.183 122.694 120.400 0.184 0.000 2.347 175 K HA 0.233 4.553 4.320 -0.000 0.000 0.262 175 K C -0.981 175.697 176.600 0.129 0.000 1.052 175 K CA -0.532 55.828 56.287 0.122 0.000 0.946 175 K CB -0.299 32.242 32.500 0.069 0.000 1.220 175 K HN 0.366 nan 8.250 nan 0.000 0.450 176 I N 5.358 126.008 120.570 0.134 0.000 2.269 176 I HA 0.081 4.251 4.170 -0.000 0.000 0.293 176 I C 0.810 176.968 176.117 0.068 0.000 1.106 176 I CA -0.259 61.104 61.300 0.105 0.000 1.248 176 I CB -0.351 37.706 38.000 0.096 0.000 1.444 176 I HN 0.682 nan 8.210 nan 0.000 0.497 177 T N 1.695 116.278 114.554 0.048 0.000 2.754 177 T HA 0.081 4.431 4.350 -0.000 0.000 0.286 177 T C 1.307 176.025 174.700 0.029 0.000 0.997 177 T CA -0.122 61.999 62.100 0.036 0.000 0.982 177 T CB 1.088 69.954 68.868 -0.004 0.000 1.027 177 T HN 0.598 nan 8.240 nan 0.000 0.529 178 H N 0.431 119.480 119.070 -0.033 0.000 2.545 178 H HA 0.055 4.611 4.556 0.000 0.000 0.282 178 H C 1.262 176.556 175.328 -0.058 0.000 1.020 178 H CA 0.783 56.808 56.048 -0.038 0.000 1.243 178 H CB 0.174 29.911 29.762 -0.042 0.000 1.377 178 H HN 0.505 nan 8.280 nan 0.000 0.581 179 K N 0.192 120.561 120.400 -0.051 0.000 2.486 179 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 179 K C 0.577 177.159 176.600 -0.030 0.000 1.033 179 K CA 0.326 56.555 56.287 -0.096 0.000 1.004 179 K CB 0.482 32.853 32.500 -0.214 0.000 0.798 179 K HN 0.363 nan 8.250 nan 0.000 0.495 180 M N 0.247 119.815 119.600 -0.052 0.000 2.724 180 M HA 0.487 4.967 4.480 -0.000 0.000 0.310 180 M C -0.705 175.565 176.300 -0.050 0.000 1.217 180 M CA -0.805 54.486 55.300 -0.015 0.000 0.894 180 M CB 2.408 35.015 32.600 0.012 0.000 1.719 180 M HN -0.153 nan 8.290 nan 0.000 0.479 181 I N 0.720 121.284 120.570 -0.010 0.000 2.644 181 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 181 I C -1.436 174.705 176.117 0.039 0.000 1.180 181 I CA -0.441 60.850 61.300 -0.016 0.000 1.040 181 I CB 1.319 39.306 38.000 -0.022 0.000 1.255 181 I HN 0.792 nan 8.210 nan 0.000 0.422 182 c N 5.509 124.111 118.600 0.004 0.000 2.399 182 c HA 1.014 5.584 4.570 -0.000 0.000 0.348 182 c C 0.157 174.245 174.090 -0.003 0.000 1.183 182 c CA -0.458 55.896 56.329 0.041 0.000 2.023 182 c CB 0.866 43.386 42.510 0.016 0.000 2.361 182 c HN 0.845 nan 8.230 nan 0.000 0.521 183 A N 0.681 123.520 122.820 0.032 0.000 2.540 183 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 183 A C -1.890 175.668 177.584 -0.043 0.000 1.056 183 A CA -0.371 51.617 52.037 -0.081 0.000 0.700 183 A CB 0.646 19.515 19.000 -0.219 0.000 1.280 183 A HN 0.757 nan 8.150 nan 0.000 0.398 184 Y N 1.050 121.332 120.300 -0.029 0.000 2.377 184 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 184 Y C 1.588 177.470 175.900 -0.030 0.000 1.011 184 Y CA -0.497 57.583 58.100 -0.034 0.000 1.093 184 Y CB 1.929 40.367 38.460 -0.036 0.000 1.201 184 Y HN 0.891 nan 8.280 nan 0.000 0.455 185 R N 0.842 121.413 120.500 0.118 0.000 2.170 185 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 185 R C 0.426 176.759 176.300 0.056 0.000 1.145 185 R CA 1.642 57.776 56.100 0.055 0.000 0.984 185 R CB 0.277 30.600 30.300 0.038 0.000 0.869 185 R HN 0.730 nan 8.270 nan 0.000 0.455 186 E N -0.612 119.639 120.200 0.084 0.000 2.481 186 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 186 E C 0.216 176.838 176.600 0.036 0.000 1.027 186 E CA 0.583 57.006 56.400 0.039 0.000 0.900 186 E CB 0.972 30.680 29.700 0.013 0.000 0.993 186 E HN 0.472 nan 8.360 nan 0.000 0.482 187 G N 2.694 111.546 108.800 0.087 0.000 2.850 187 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 187 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 187 G C -0.605 174.314 174.900 0.033 0.000 1.164 187 G CA -0.178 44.968 45.100 0.076 0.000 0.826 187 G HN 0.151 nan 8.290 nan 0.000 0.586 188 K N 0.648 121.062 120.400 0.022 0.000 5.672 188 K HA -0.036 4.284 4.320 -0.000 0.000 0.615 188 K C -0.027 176.663 176.600 0.149 0.000 2.359 188 K CA 1.885 58.219 56.287 0.079 0.000 1.747 188 K CB -0.003 32.551 32.500 0.090 0.000 1.844 188 K HN 1.153 nan 8.250 nan 0.000 0.274 189 D N -0.552 119.908 120.400 0.100 0.000 2.804 189 D HA 0.548 5.188 4.640 -0.000 0.000 0.309 189 D C -1.766 174.577 176.300 0.072 0.000 1.311 189 D CA 0.171 54.229 54.000 0.096 0.000 0.765 189 D CB 0.910 41.757 40.800 0.079 0.000 1.293 189 D HN 0.484 nan 8.370 nan 0.000 0.434 190 A N -0.163 122.691 122.820 0.056 0.000 2.279 190 A HA 0.772 5.092 4.320 -0.000 0.000 0.303 190 A C -0.129 177.462 177.584 0.012 0.000 1.108 190 A CA -0.219 51.835 52.037 0.028 0.000 0.830 190 A CB 0.915 19.911 19.000 -0.006 0.000 1.106 190 A HN 0.652 nan 8.150 nan 0.000 0.493 191 c N -0.362 118.253 118.600 0.025 0.000 3.311 191 c HA 0.529 5.099 4.570 -0.000 0.000 0.366 191 c C -0.509 173.555 174.090 -0.043 0.000 1.694 191 c CA -0.908 55.433 56.329 0.020 0.000 1.244 191 c CB 0.913 43.482 42.510 0.097 0.000 2.038 191 c HN 0.926 nan 8.230 nan 0.000 0.436 192 K N 1.009 121.301 120.400 -0.180 0.000 2.440 192 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 192 K C 0.905 177.281 176.600 -0.374 0.000 1.082 192 K CA 1.600 57.630 56.287 -0.428 0.000 1.135 192 K CB -0.247 31.713 32.500 -0.901 0.000 0.864 192 K HN 1.178 nan 8.250 nan 0.000 0.479 193 G N 3.019 111.737 108.800 -0.138 0.000 2.211 193 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.201 193 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.201 193 G C 0.295 175.318 174.900 0.205 0.000 0.997 193 G CA -0.118 45.019 45.100 0.063 0.000 0.652 193 G HN 0.679 nan 8.290 nan 0.000 0.500 194 D N 0.861 121.324 120.400 0.104 0.000 2.349 194 D HA 0.230 4.870 4.640 -0.000 0.000 0.214 194 D C 1.256 177.602 176.300 0.078 0.000 1.063 194 D CA 0.417 54.483 54.000 0.109 0.000 0.847 194 D CB 0.423 41.255 40.800 0.053 0.000 0.933 194 D HN 0.299 nan 8.370 nan 0.000 0.513 195 S N -0.583 115.147 115.700 0.050 0.000 2.558 195 S HA 0.272 4.742 4.470 -0.000 0.000 0.287 195 S C 1.589 176.192 174.600 0.004 0.000 1.321 195 S CA 0.963 59.181 58.200 0.030 0.000 1.048 195 S CB 0.934 64.138 63.200 0.007 0.000 0.844 195 S HN 0.489 nan 8.310 nan 0.000 0.512 196 G N 1.981 110.778 108.800 -0.005 0.000 2.304 196 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.252 196 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.252 196 G C 0.637 175.592 174.900 0.091 0.000 1.014 196 G CA 0.409 45.521 45.100 0.019 0.000 0.619 196 G HN 1.171 nan 8.290 nan 0.000 0.525 197 G N -0.339 108.523 108.800 0.103 0.000 2.504 197 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 197 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 197 G C 0.379 175.358 174.900 0.131 0.000 1.345 197 G CA 1.636 46.802 45.100 0.111 0.000 1.090 197 G HN 1.789 nan 8.290 nan 0.000 0.591 202 V N 1.227 121.007 119.914 -0.225 0.000 3.088 202 V HA -0.255 3.865 4.120 -0.000 0.000 0.230 202 V C 0.145 175.963 176.094 -0.460 0.000 2.012 202 V CA 1.355 63.498 62.300 -0.262 0.000 1.797 202 V CB 0.179 31.898 31.823 -0.173 0.000 0.893 202 V HN 0.604 nan 8.190 nan 0.000 0.489 203 W N 4.077 125.151 121.300 -0.377 0.000 2.365 203 W HA 0.605 5.264 4.660 -0.000 0.000 0.316 203 W C 0.460 176.545 176.519 -0.723 0.000 1.164 203 W CA -0.231 56.856 57.345 -0.430 0.000 1.204 203 W CB 0.530 29.684 29.460 -0.510 0.000 1.213 203 W HN 0.603 nan 8.180 nan 0.000 0.539 210 V N 1.318 121.202 119.914 -0.050 0.000 2.379 210 V HA 0.397 4.516 4.120 -0.000 0.000 0.245 210 V C 1.291 177.385 176.094 0.000 0.000 1.044 210 V CA 1.627 63.889 62.300 -0.062 0.000 1.036 210 V CB -0.378 31.311 31.823 -0.224 0.000 0.664 210 V HN 0.754 nan 8.190 nan 0.000 0.453 211 G N -1.094 107.698 108.800 -0.014 0.000 2.680 211 G HA2 0.719 4.678 3.960 -0.000 0.000 0.290 211 G HA3 0.719 4.678 3.960 -0.000 0.000 0.290 211 G C -1.559 173.434 174.900 0.156 0.000 1.355 211 G CA -0.647 44.487 45.100 0.057 0.000 0.903 211 G HN 0.091 nan 8.290 nan 0.000 0.474 212 I N 0.877 121.589 120.570 0.238 0.000 2.447 212 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 212 I C 0.185 176.431 176.117 0.216 0.000 1.023 212 I CA -0.655 60.773 61.300 0.214 0.000 1.083 212 I CB 2.218 40.284 38.000 0.110 0.000 1.245 212 I HN 0.305 nan 8.210 nan 0.000 0.434 213 T N 3.667 118.330 114.554 0.182 0.000 2.849 213 T HA -0.027 4.323 4.350 -0.000 0.000 0.289 213 T C 0.798 175.482 174.700 -0.026 0.000 1.010 213 T CA 0.607 62.641 62.100 -0.108 0.000 1.161 213 T CB 0.709 69.562 68.868 -0.025 0.000 0.989 213 T HN 0.818 nan 8.240 nan 0.000 0.523 214 S N 3.077 118.706 115.700 -0.118 0.000 3.608 214 S HA 0.408 4.878 4.470 -0.000 0.000 0.234 214 S C -0.657 174.022 174.600 0.131 0.000 1.077 214 S CA -0.326 57.969 58.200 0.159 0.000 0.827 214 S CB 0.478 63.806 63.200 0.214 0.000 0.964 214 S HN 0.876 nan 8.310 nan 0.000 0.547 215 W N 0.160 121.299 121.300 -0.268 0.000 2.803 215 W HA 0.629 5.288 4.660 -0.001 0.000 0.424 215 W C -0.545 175.831 176.519 -0.239 0.000 1.092 215 W CA -0.412 56.779 57.345 -0.256 0.000 1.184 215 W CB 0.274 29.557 29.460 -0.295 0.000 1.470 215 W HN 0.774 nan 8.180 nan 0.000 0.598 216 G N 0.284 109.114 108.800 0.050 0.000 2.361 216 G HA2 0.232 4.192 3.960 -0.000 0.000 0.299 216 G HA3 0.232 4.192 3.960 -0.000 0.000 0.299 216 G C -1.952 173.061 174.900 0.189 0.000 1.544 216 G CA -0.975 44.069 45.100 -0.094 0.000 0.860 216 G HN 0.720 nan 8.290 nan 0.000 0.610 217 E N 0.777 121.155 120.200 0.297 0.000 1.858 217 E HA 0.456 4.805 4.350 -0.000 0.000 0.267 217 E C 1.165 177.850 176.600 0.141 0.000 1.215 217 E CA 0.996 57.557 56.400 0.268 0.000 0.952 217 E CB -0.404 29.496 29.700 0.333 0.000 1.058 217 E HN 1.950 nan 8.360 nan 0.000 0.407 218 G N 2.826 111.692 108.800 0.110 0.000 2.512 218 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 218 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 218 G C -0.688 174.249 174.900 0.061 0.000 1.246 218 G CA -0.276 44.870 45.100 0.077 0.000 0.919 218 G HN 0.668 nan 8.290 nan 0.000 0.577 219 c N 0.041 118.674 118.600 0.055 0.000 2.599 219 c HA 0.824 5.394 4.570 -0.000 0.000 0.354 219 c C 0.955 175.074 174.090 0.048 0.000 1.092 219 c CA 0.867 57.226 56.329 0.049 0.000 1.280 219 c CB 0.294 42.841 42.510 0.062 0.000 1.829 219 c HN 2.681 nan 8.230 nan 0.000 0.454 220 A N 3.059 125.907 122.820 0.047 0.000 2.869 220 A HA -0.186 4.134 4.320 -0.000 0.000 0.280 220 A C 0.301 177.908 177.584 0.039 0.000 1.458 220 A CA 0.998 53.066 52.037 0.051 0.000 0.776 220 A CB -1.699 17.330 19.000 0.048 0.000 1.028 220 A HN 0.870 nan 8.150 nan 0.000 0.547 221 Q N -0.640 119.179 119.800 0.031 0.000 2.317 221 Q HA 0.329 4.668 4.340 -0.000 0.000 0.229 221 Q C 0.544 176.548 176.000 0.007 0.000 0.984 221 Q CA -0.767 55.046 55.803 0.017 0.000 0.911 221 Q CB 0.695 29.441 28.738 0.013 0.000 1.217 221 Q HN 0.554 nan 8.270 nan 0.000 0.501 222 R N 2.112 122.612 120.500 -0.001 0.000 2.483 222 R HA -0.090 4.250 4.340 -0.000 0.000 0.329 222 R C -0.284 175.998 176.300 -0.030 0.000 0.961 222 R CA 0.502 56.598 56.100 -0.007 0.000 1.041 222 R CB 0.094 30.389 30.300 -0.009 0.000 0.930 222 R HN 0.592 nan 8.270 nan 0.000 0.413 223 E N 2.103 122.287 120.200 -0.027 0.000 2.476 223 E HA -0.235 4.114 4.350 -0.000 0.000 0.251 223 E C -0.704 175.821 176.600 -0.126 0.000 1.130 223 E CA 0.811 57.175 56.400 -0.060 0.000 0.736 223 E CB -0.543 29.119 29.700 -0.064 0.000 1.298 223 E HN 0.548 nan 8.360 nan 0.000 0.400 224 R N 0.349 120.788 120.500 -0.102 0.000 2.585 224 R HA 0.237 4.577 4.340 -0.000 0.000 0.278 224 R C -2.355 173.920 176.300 -0.041 0.000 1.663 224 R CA -1.622 54.378 56.100 -0.167 0.000 1.592 224 R CB 1.102 31.336 30.300 -0.111 0.000 1.200 224 R HN 0.032 nan 8.270 nan 0.000 0.611 225 P HA 0.015 nan 4.420 nan 0.000 0.268 225 P C 0.437 177.775 177.300 0.062 0.000 1.205 225 P CA 0.039 63.165 63.100 0.042 0.000 0.771 225 P CB 0.917 32.637 31.700 0.034 0.000 0.858 226 G N 1.726 110.543 108.800 0.027 0.000 2.483 226 G HA2 0.370 4.329 3.960 -0.000 0.000 0.248 226 G HA3 0.370 4.329 3.960 -0.000 0.000 0.248 226 G C -0.394 174.347 174.900 -0.265 0.000 1.248 226 G CA -0.451 44.556 45.100 -0.154 0.000 0.838 226 G HN 0.371 nan 8.290 nan 0.000 0.566 227 V N 2.548 122.012 119.914 -0.750 0.000 2.370 227 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 227 V C -0.775 174.929 176.094 -0.649 0.000 1.029 227 V CA -0.643 61.178 62.300 -0.797 0.000 0.870 227 V CB 0.160 30.935 31.823 -1.746 0.000 0.984 227 V HN 0.576 nan 8.190 nan 0.000 0.451 228 Y N 1.122 121.270 120.300 -0.254 0.000 2.549 228 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 228 Y C 0.856 176.725 175.900 -0.053 0.000 1.053 228 Y CA -1.187 56.844 58.100 -0.114 0.000 1.105 228 Y CB 1.400 39.815 38.460 -0.074 0.000 1.258 228 Y HN 0.463 nan 8.280 nan 0.000 0.478 229 T N 2.015 116.662 114.554 0.155 0.000 2.761 229 T HA 0.038 4.388 4.350 -0.000 0.000 0.296 229 T C 0.112 174.891 174.700 0.132 0.000 0.934 229 T CA -0.479 61.684 62.100 0.105 0.000 1.091 229 T CB -0.195 68.685 68.868 0.020 0.000 0.896 229 T HN 0.354 nan 8.240 nan 0.000 0.515 230 N N 3.838 122.623 118.700 0.142 0.000 2.434 230 N HA 0.027 4.767 4.740 -0.000 0.000 0.273 230 N C 1.291 176.940 175.510 0.232 0.000 1.210 230 N CA -0.178 52.943 53.050 0.119 0.000 0.992 230 N CB 0.133 38.633 38.487 0.021 0.000 1.355 230 N HN 0.344 nan 8.380 nan 0.000 0.495 231 V N 3.513 123.544 119.914 0.195 0.000 2.282 231 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 231 V C 2.325 178.573 176.094 0.257 0.000 1.057 231 V CA 1.475 63.920 62.300 0.241 0.000 1.032 231 V CB -0.566 31.347 31.823 0.150 0.000 0.645 231 V HN 0.533 nan 8.190 nan 0.000 0.447 232 V N 0.208 120.219 119.914 0.161 0.000 2.527 232 V HA -0.260 3.860 4.120 -0.000 0.000 0.255 232 V C 2.345 178.498 176.094 0.098 0.000 1.081 232 V CA 2.119 64.493 62.300 0.123 0.000 1.092 232 V CB -0.462 31.418 31.823 0.094 0.000 0.673 232 V HN 0.623 nan 8.190 nan 0.000 0.470 233 E N -1.244 118.990 120.200 0.056 0.000 2.511 233 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 233 E C 0.493 176.881 176.600 -0.353 0.000 1.066 233 E CA 0.560 56.863 56.400 -0.162 0.000 0.871 233 E CB 0.033 29.546 29.700 -0.311 0.000 0.863 233 E HN 0.888 nan 8.360 nan 0.000 0.520 234 Y N -1.764 118.609 120.300 0.122 0.000 2.717 234 Y HA 0.094 4.644 4.550 0.000 0.000 0.250 234 Y C 1.576 177.632 175.900 0.260 0.000 1.149 234 Y CA -0.254 57.970 58.100 0.206 0.000 1.211 234 Y CB 0.305 38.871 38.460 0.176 0.000 1.289 234 Y HN -0.146 nan 8.280 nan 0.000 0.552 235 V N 0.818 120.898 119.914 0.277 0.000 2.250 235 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 235 V C 1.658 177.856 176.094 0.174 0.000 1.060 235 V CA 2.884 65.301 62.300 0.195 0.000 1.030 235 V CB -0.006 31.890 31.823 0.122 0.000 0.643 235 V HN 0.374 nan 8.190 nan 0.000 0.445 236 D N -1.670 118.831 120.400 0.169 0.000 2.178 236 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 236 D C 1.603 178.005 176.300 0.170 0.000 0.974 236 D CA 1.559 55.637 54.000 0.131 0.000 0.841 236 D CB -0.309 40.555 40.800 0.107 0.000 0.953 236 D HN 0.801 nan 8.370 nan 0.000 0.478 237 W N 1.786 123.141 121.300 0.092 0.000 2.378 237 W HA -0.073 4.587 4.660 -0.001 0.000 0.313 237 W C 2.085 178.625 176.519 0.035 0.000 1.197 237 W CA 0.983 58.385 57.345 0.096 0.000 1.304 237 W CB -0.458 29.143 29.460 0.235 0.000 1.148 237 W HN -0.184 nan 8.180 nan 0.000 0.494 238 I N 0.614 121.318 120.570 0.224 0.000 2.118 238 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 238 I C 2.510 178.450 176.117 -0.296 0.000 1.070 238 I CA 1.780 63.021 61.300 -0.099 0.000 1.327 238 I CB -0.981 37.087 38.000 0.114 0.000 1.034 238 I HN 0.025 nan 8.210 nan 0.000 0.405 239 L N 0.106 121.241 121.223 -0.147 0.000 2.081 239 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 239 L C 2.650 179.378 176.870 -0.237 0.000 1.080 239 L CA 1.242 55.978 54.840 -0.173 0.000 0.754 239 L CB -0.606 41.410 42.059 -0.071 0.000 0.893 239 L HN 0.262 nan 8.230 nan 0.000 0.433 240 E N 0.113 120.172 120.200 -0.235 0.000 2.047 240 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 240 E C 2.192 178.582 176.600 -0.350 0.000 0.987 240 E CA 0.963 57.221 56.400 -0.237 0.000 0.799 240 E CB -0.125 29.467 29.700 -0.180 0.000 0.752 240 E HN 0.289 nan 8.360 nan 0.000 0.449 241 K N 0.166 120.231 120.400 -0.560 0.000 2.148 241 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 241 K C 2.054 178.215 176.600 -0.731 0.000 1.050 241 K CA 1.623 57.538 56.287 -0.620 0.000 0.942 241 K CB -0.438 31.507 32.500 -0.925 0.000 0.724 241 K HN 0.314 nan 8.250 nan 0.000 0.446 242 T N -1.736 112.235 114.554 -0.972 0.000 3.081 242 T HA 0.036 4.386 4.350 -0.000 0.000 0.255 242 T C 1.346 175.696 174.700 -0.584 0.000 1.113 242 T CA 0.334 61.517 62.100 -1.529 0.000 1.082 242 T CB 0.163 68.134 68.868 -1.496 0.000 0.939 242 T HN 0.134 nan 8.240 nan 0.000 0.506 243 Q N 0.823 120.427 119.800 -0.327 0.000 2.186 243 Q HA 0.684 5.024 4.340 -0.000 0.000 0.241 243 Q C 0.026 175.993 176.000 -0.055 0.000 0.849 243 Q CA -0.282 55.448 55.803 -0.122 0.000 1.053 243 Q CB 0.863 29.533 28.738 -0.114 0.000 1.146 243 Q HN 0.667 nan 8.270 nan 0.000 0.475 244 A N 0.000 122.800 122.820 -0.034 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.039 52.037 0.004 0.000 0.836 244 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486