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 2huo_1_A DATA FIRST_RESID 28 DATA SEQUENCE FRNYTSGPLL DRVFTTYKLM HTHQTVDFVS RKRIQYGSFS YKKMTIMEAV DATA SEQUENCE GMLDDLVDES DPDVDFPNSF HAFQTAEGIR KAHPDKDWFH LVGLLHDLGK DATA SEQUENCE IMALWGEPQW AVVGDTFPVG CRPQASVVFC DSTFQDNPDL QDPRYSTELG DATA SEQUENCE MYQPHCGLEN VLMSWGHDEY LYQMMKFNKF SLPSEAFYMI RFHSFYPWHT DATA SEQUENCE GGDYRQLCSQ QDLDMLPWVQ EFNKFDLYTK CPDLPDVESL RPYYQGLIDK DATA SEQUENCE YCPGTLSW 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.832 175.800 0.054 0.000 0.967 28 F CA 0.000 58.075 58.000 0.126 0.000 1.383 28 F CB 0.000 nan 39.000 nan 0.000 1.145 29 R N 2.198 122.690 120.500 -0.014 0.000 2.412 29 R HA 0.583 4.922 4.340 -0.001 0.000 0.304 29 R C -1.780 174.311 176.300 -0.350 0.000 1.066 29 R CA -0.543 55.455 56.100 -0.169 0.000 0.923 29 R CB 1.424 31.641 30.300 -0.138 0.000 1.156 29 R HN 0.480 nan 8.270 nan 0.000 0.513 30 N N 2.850 121.310 118.700 -0.400 0.000 2.439 30 N HA 0.152 4.891 4.740 -0.001 0.000 0.249 30 N C -0.952 174.307 175.510 -0.419 0.000 1.003 30 N CA -0.518 52.356 53.050 -0.293 0.000 0.942 30 N CB 0.619 39.030 38.487 -0.127 0.000 1.115 30 N HN 0.610 nan 8.380 nan 0.000 0.505 31 Y N 0.964 121.265 120.300 0.002 0.000 2.607 31 Y HA 0.228 4.777 4.550 -0.002 0.000 0.266 31 Y C 1.339 177.285 175.900 0.077 0.000 1.178 31 Y CA -0.072 58.044 58.100 0.027 0.000 1.226 31 Y CB 0.744 39.052 38.460 -0.254 0.000 1.144 31 Y HN 0.431 nan 8.280 nan 0.000 0.528 32 T N -2.621 112.014 114.554 0.134 0.000 2.954 32 T HA 0.222 4.571 4.350 -0.001 0.000 0.252 32 T C 0.530 175.278 174.700 0.079 0.000 0.983 32 T CA 0.202 62.370 62.100 0.113 0.000 0.941 32 T CB 0.480 69.388 68.868 0.068 0.000 1.141 32 T HN -0.068 nan 8.240 nan 0.000 0.500 33 S N -0.342 115.388 115.700 0.049 0.000 2.661 33 S HA 0.815 5.284 4.470 -0.001 0.000 0.285 33 S C -0.341 174.268 174.600 0.014 0.000 1.138 33 S CA -0.408 57.809 58.200 0.029 0.000 0.855 33 S CB 2.185 65.393 63.200 0.014 0.000 1.136 33 S HN 0.712 nan 8.310 nan 0.000 0.484 34 G N 1.173 109.980 108.800 0.012 0.000 2.312 34 G HA2 0.313 4.273 3.960 -0.001 0.000 0.347 34 G HA3 0.313 4.273 3.960 -0.001 0.000 0.347 34 G C -3.199 171.708 174.900 0.012 0.000 1.564 34 G CA -0.822 44.279 45.100 0.002 0.000 0.981 34 G HN 0.501 nan 8.290 nan 0.000 0.678 35 P HA 0.309 nan 4.420 nan 0.000 0.262 35 P C 1.091 178.397 177.300 0.011 0.000 1.304 35 P CA 0.184 63.289 63.100 0.008 0.000 0.859 35 P CB 0.220 31.924 31.700 0.006 0.000 1.310 36 L N -1.645 119.587 121.223 0.014 0.000 2.966 36 L HA 0.208 4.547 4.340 -0.001 0.000 0.262 36 L C 1.527 178.431 176.870 0.056 0.000 1.165 36 L CA -0.137 54.715 54.840 0.020 0.000 0.978 36 L CB 0.062 42.120 42.059 -0.002 0.000 1.337 36 L HN -0.063 nan 8.230 nan 0.000 0.563 37 L N 0.563 121.831 121.223 0.074 0.000 2.131 37 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 37 L C 2.044 179.008 176.870 0.158 0.000 1.092 37 L CA 1.800 56.728 54.840 0.147 0.000 0.759 37 L CB -0.304 41.844 42.059 0.148 0.000 0.903 37 L HN 0.210 nan 8.230 nan 0.000 0.435 38 D N -0.097 120.357 120.400 0.089 0.000 2.084 38 D HA -0.238 4.401 4.640 -0.001 0.000 0.194 38 D C 2.319 178.677 176.300 0.097 0.000 0.990 38 D CA 1.639 55.687 54.000 0.081 0.000 0.826 38 D CB -0.043 40.776 40.800 0.032 0.000 0.971 38 D HN 0.491 nan 8.370 nan 0.000 0.453 39 R N 0.623 121.160 120.500 0.062 0.000 2.091 39 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 39 R C 2.423 178.743 176.300 0.033 0.000 1.136 39 R CA 1.898 58.020 56.100 0.036 0.000 0.959 39 R CB -1.178 29.129 30.300 0.012 0.000 0.856 39 R HN 0.253 nan 8.270 nan 0.000 0.437 40 V N -0.188 119.780 119.914 0.090 0.000 2.453 40 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 40 V C 2.003 178.190 176.094 0.155 0.000 1.048 40 V CA 1.421 63.803 62.300 0.137 0.000 1.049 40 V CB -0.744 31.261 31.823 0.303 0.000 0.672 40 V HN 0.336 nan 8.190 nan 0.000 0.457 41 F N 1.752 121.703 119.950 0.002 0.000 2.307 41 F HA -0.108 4.418 4.527 -0.001 0.000 0.301 41 F C 2.239 177.908 175.800 -0.219 0.000 1.076 41 F CA 2.242 60.069 58.000 -0.287 0.000 1.383 41 F CB -0.331 38.406 39.000 -0.438 0.000 1.055 41 F HN 0.213 nan 8.300 nan 0.000 0.526 42 T N -1.265 113.235 114.554 -0.090 0.000 2.937 42 T HA -0.117 4.232 4.350 -0.001 0.000 0.260 42 T C 2.089 176.642 174.700 -0.246 0.000 1.051 42 T CA 1.734 63.749 62.100 -0.142 0.000 1.141 42 T CB -0.327 68.522 68.868 -0.031 0.000 0.879 42 T HN 0.479 nan 8.240 nan 0.000 0.459 43 T N -0.367 114.053 114.554 -0.224 0.000 2.942 43 T HA -0.056 4.293 4.350 -0.001 0.000 0.265 43 T C 1.685 176.124 174.700 -0.434 0.000 1.062 43 T CA 0.689 62.641 62.100 -0.247 0.000 1.139 43 T CB -0.655 68.083 68.868 -0.216 0.000 0.883 43 T HN 0.291 nan 8.240 nan 0.000 0.468 44 Y N 1.967 122.057 120.300 -0.350 0.000 2.128 44 Y HA -0.067 4.482 4.550 -0.001 0.000 0.284 44 Y C 3.194 178.574 175.900 -0.868 0.000 1.154 44 Y CA 1.233 58.963 58.100 -0.617 0.000 1.149 44 Y CB -1.013 37.234 38.460 -0.356 0.000 0.976 44 Y HN 0.223 nan 8.280 nan 0.000 0.505 45 K N -0.020 119.979 120.400 -0.668 0.000 2.063 45 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 45 K C 2.032 178.342 176.600 -0.484 0.000 1.048 45 K CA 1.334 57.260 56.287 -0.602 0.000 0.928 45 K CB -0.971 31.145 32.500 -0.640 0.000 0.713 45 K HN 0.258 nan 8.250 nan 0.000 0.442 46 L N 0.572 121.525 121.223 -0.451 0.000 2.156 46 L HA 0.191 4.530 4.340 -0.001 0.000 0.208 46 L C 2.452 178.898 176.870 -0.705 0.000 1.095 46 L CA 2.003 56.531 54.840 -0.520 0.000 0.770 46 L CB -0.786 40.993 42.059 -0.467 0.000 0.914 46 L HN 0.406 nan 8.230 nan 0.000 0.439 47 M N -1.562 117.752 119.600 -0.476 0.000 2.132 47 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 47 M C 2.042 178.246 176.300 -0.159 0.000 1.065 47 M CA 1.693 56.869 55.300 -0.207 0.000 1.122 47 M CB -0.202 32.366 32.600 -0.054 0.000 1.365 47 M HN 0.354 nan 8.290 nan 0.000 0.411 48 H N -1.269 117.584 119.070 -0.362 0.000 2.529 48 H HA 0.005 4.560 4.556 -0.001 0.000 0.277 48 H C 1.718 176.732 175.328 -0.524 0.000 0.999 48 H CA 1.226 56.833 56.048 -0.736 0.000 1.256 48 H CB 0.151 28.929 29.762 -1.640 0.000 1.402 48 H HN 0.396 nan 8.280 nan 0.000 0.566 49 T N -0.620 113.686 114.554 -0.413 0.000 2.809 49 T HA -0.095 4.254 4.350 -0.001 0.000 0.260 49 T C 1.151 175.510 174.700 -0.567 0.000 1.039 49 T CA 1.279 63.075 62.100 -0.507 0.000 1.141 49 T CB -0.107 68.338 68.868 -0.706 0.000 0.869 49 T HN 0.556 nan 8.240 nan 0.000 0.437 50 H N 0.045 118.819 119.070 -0.493 0.000 2.622 50 H HA 0.302 4.857 4.556 -0.001 0.000 0.269 50 H C 0.559 175.681 175.328 -0.344 0.000 0.977 50 H CA -0.067 55.653 56.048 -0.547 0.000 1.179 50 H CB 0.400 29.494 29.762 -1.114 0.000 1.458 50 H HN 0.125 nan 8.280 nan 0.000 0.531 51 Q N 2.243 122.044 119.800 0.001 0.000 2.369 51 Q HA 0.129 4.468 4.340 -0.001 0.000 0.247 51 Q C 0.100 176.260 176.000 0.266 0.000 1.083 51 Q CA 0.026 55.959 55.803 0.217 0.000 0.905 51 Q CB 0.829 29.792 28.738 0.375 0.000 1.305 51 Q HN 0.418 nan 8.270 nan 0.000 0.465 52 T N -2.913 111.793 114.554 0.252 0.000 2.910 52 T HA 0.384 4.733 4.350 -0.001 0.000 0.287 52 T C 1.286 176.056 174.700 0.116 0.000 1.050 52 T CA -0.772 61.426 62.100 0.164 0.000 1.011 52 T CB 0.935 69.895 68.868 0.153 0.000 1.195 52 T HN 0.126 nan 8.240 nan 0.000 0.540 53 V N 0.960 120.830 119.914 -0.073 0.000 2.332 53 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 53 V C 2.419 178.520 176.094 0.013 0.000 1.055 53 V CA 2.182 64.408 62.300 -0.123 0.000 1.038 53 V CB -0.885 30.686 31.823 -0.421 0.000 0.651 53 V HN 0.872 nan 8.190 nan 0.000 0.450 54 D N -0.648 119.792 120.400 0.066 0.000 2.097 54 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 54 D C 1.862 178.231 176.300 0.116 0.000 0.989 54 D CA 1.237 55.294 54.000 0.093 0.000 0.827 54 D CB -0.339 40.533 40.800 0.120 0.000 0.966 54 D HN 0.404 nan 8.370 nan 0.000 0.456 55 F N 1.240 121.225 119.950 0.059 0.000 2.065 55 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 55 F C 2.199 178.015 175.800 0.027 0.000 1.112 55 F CA 1.268 59.319 58.000 0.083 0.000 1.212 55 F CB -0.394 38.722 39.000 0.195 0.000 0.975 55 F HN -0.177 nan 8.300 nan 0.000 0.476 56 V N -0.520 119.463 119.914 0.114 0.000 2.343 56 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 56 V C 2.441 178.454 176.094 -0.134 0.000 1.051 56 V CA 2.000 64.304 62.300 0.008 0.000 1.036 56 V CB -1.045 30.871 31.823 0.154 0.000 0.654 56 V HN 0.366 nan 8.190 nan 0.000 0.451 57 S N -0.291 115.362 115.700 -0.079 0.000 2.370 57 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 57 S C 2.112 176.601 174.600 -0.184 0.000 1.033 57 S CA 1.676 59.820 58.200 -0.095 0.000 1.011 57 S CB -0.329 62.847 63.200 -0.039 0.000 0.852 57 S HN 0.546 nan 8.310 nan 0.000 0.457 58 R N 0.987 121.349 120.500 -0.230 0.000 2.081 58 R HA 0.014 4.353 4.340 -0.001 0.000 0.235 58 R C 2.251 178.281 176.300 -0.450 0.000 1.131 58 R CA 1.008 56.935 56.100 -0.289 0.000 0.960 58 R CB -0.110 30.034 30.300 -0.260 0.000 0.856 58 R HN 0.175 nan 8.270 nan 0.000 0.436 59 K N 0.478 120.459 120.400 -0.697 0.000 2.116 59 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 59 K C 2.026 177.985 176.600 -1.069 0.000 1.052 59 K CA 0.989 56.663 56.287 -1.021 0.000 0.952 59 K CB -0.152 31.334 32.500 -1.689 0.000 0.729 59 K HN 0.180 nan 8.250 nan 0.000 0.446 60 R N 0.487 120.497 120.500 -0.817 0.000 2.117 60 R HA -0.090 4.249 4.340 -0.001 0.000 0.243 60 R C 2.387 178.513 176.300 -0.291 0.000 1.143 60 R CA 1.354 57.193 56.100 -0.435 0.000 0.968 60 R CB -0.426 29.803 30.300 -0.119 0.000 0.863 60 R HN 0.142 nan 8.270 nan 0.000 0.444 61 I N 0.284 120.682 120.570 -0.287 0.000 2.233 61 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 61 I C 2.791 178.734 176.117 -0.290 0.000 1.093 61 I CA 1.044 62.205 61.300 -0.232 0.000 1.380 61 I CB -0.260 37.630 38.000 -0.182 0.000 1.067 61 I HN 0.193 nan 8.210 nan 0.000 0.413 62 Q N 0.308 119.883 119.800 -0.374 0.000 2.152 62 Q HA -0.252 4.087 4.340 -0.001 0.000 0.206 62 Q C 1.643 177.302 176.000 -0.569 0.000 0.985 62 Q CA 2.108 57.627 55.803 -0.473 0.000 0.863 62 Q CB -0.014 28.378 28.738 -0.577 0.000 0.904 62 Q HN 0.574 nan 8.270 nan 0.000 0.422 63 Y N -2.064 118.079 120.300 -0.261 0.000 2.442 63 Y HA 0.300 4.849 4.550 -0.001 0.000 0.250 63 Y C 2.032 177.549 175.900 -0.639 0.000 1.113 63 Y CA 0.287 58.266 58.100 -0.202 0.000 1.273 63 Y CB 0.311 38.874 38.460 0.173 0.000 1.138 63 Y HN 0.181 nan 8.280 nan 0.000 0.522 64 G N -0.937 107.608 108.800 -0.426 0.000 2.625 64 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.214 64 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.214 64 G C 1.398 175.919 174.900 -0.631 0.000 1.132 64 G CA 1.040 45.828 45.100 -0.520 0.000 0.782 64 G HN 0.295 nan 8.290 nan 0.000 0.538 65 S N 0.213 115.553 115.700 -0.599 0.000 2.548 65 S HA 0.200 4.670 4.470 -0.001 0.000 0.215 65 S C 0.343 174.593 174.600 -0.583 0.000 0.976 65 S CA -0.665 57.264 58.200 -0.452 0.000 0.908 65 S CB -0.109 62.954 63.200 -0.230 0.000 0.781 65 S HN 0.362 nan 8.310 nan 0.000 0.519 66 F N 2.144 121.905 119.950 -0.315 0.000 2.773 66 F HA -0.222 4.303 4.527 -0.003 0.000 0.251 66 F C 1.043 176.801 175.800 -0.071 0.000 1.020 66 F CA 0.508 58.382 58.000 -0.210 0.000 0.924 66 F CB -2.524 36.173 39.000 -0.505 0.000 0.919 66 F HN 0.274 nan 8.300 nan 0.000 0.846 67 S N -3.151 112.593 115.700 0.073 0.000 2.730 67 S HA 0.238 4.707 4.470 -0.001 0.000 0.244 67 S C 1.016 175.624 174.600 0.013 0.000 1.022 67 S CA -0.365 57.853 58.200 0.030 0.000 1.014 67 S CB -0.072 63.079 63.200 -0.082 0.000 0.963 67 S HN 0.422 nan 8.310 nan 0.000 0.540 68 Y N 2.491 122.742 120.300 -0.082 0.000 2.231 68 Y HA 0.365 4.915 4.550 -0.001 0.000 0.294 68 Y C 1.135 176.940 175.900 -0.158 0.000 1.120 68 Y CA 0.749 58.663 58.100 -0.310 0.000 1.141 68 Y CB 0.220 38.176 38.460 -0.840 0.000 1.022 68 Y HN 0.146 nan 8.280 nan 0.000 0.523 69 K N -0.280 120.290 120.400 0.284 0.000 2.536 69 K HA 0.393 4.712 4.320 -0.001 0.000 0.269 69 K C -1.238 175.623 176.600 0.434 0.000 0.965 69 K CA -0.931 55.544 56.287 0.314 0.000 0.860 69 K CB 2.794 35.534 32.500 0.401 0.000 1.423 69 K HN -0.221 nan 8.250 nan 0.000 0.438 70 K N 1.785 122.385 120.400 0.333 0.000 2.292 70 K HA 0.611 4.930 4.320 -0.001 0.000 0.257 70 K C -0.809 175.978 176.600 0.311 0.000 0.940 70 K CA -0.495 56.025 56.287 0.389 0.000 0.811 70 K CB 1.760 34.416 32.500 0.260 0.000 1.120 70 K HN 0.471 nan 8.250 nan 0.000 0.428 71 M N 0.818 120.672 119.600 0.423 0.000 2.643 71 M HA 0.135 4.614 4.480 -0.001 0.000 0.276 71 M C -0.554 175.997 176.300 0.419 0.000 1.200 71 M CA -0.787 54.663 55.300 0.249 0.000 0.863 71 M CB 2.563 35.076 32.600 -0.145 0.000 1.711 71 M HN 0.749 nan 8.290 nan 0.000 0.492 72 T N -1.457 113.238 114.554 0.235 0.000 2.847 72 T HA 0.426 4.775 4.350 -0.001 0.000 0.279 72 T C 1.247 176.111 174.700 0.273 0.000 0.984 72 T CA -0.918 61.330 62.100 0.247 0.000 0.988 72 T CB 0.848 69.797 68.868 0.135 0.000 1.040 72 T HN 0.472 nan 8.240 nan 0.000 0.528 73 I N 0.353 121.092 120.570 0.281 0.000 2.118 73 I HA -0.160 4.009 4.170 -0.001 0.000 0.241 73 I C 2.562 178.736 176.117 0.095 0.000 1.070 73 I CA 1.701 63.153 61.300 0.253 0.000 1.327 73 I CB -1.288 36.823 38.000 0.184 0.000 1.034 73 I HN 0.637 nan 8.210 nan 0.000 0.405 74 M N 0.060 119.706 119.600 0.077 0.000 2.213 74 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 74 M C 2.149 178.456 176.300 0.012 0.000 1.062 74 M CA 1.366 56.699 55.300 0.054 0.000 1.105 74 M CB -1.118 31.535 32.600 0.088 0.000 1.385 74 M HN 0.320 nan 8.290 nan 0.000 0.417 75 E N 0.223 120.423 120.200 0.000 0.000 2.058 75 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 75 E C 2.086 178.598 176.600 -0.146 0.000 0.997 75 E CA 1.488 57.857 56.400 -0.051 0.000 0.801 75 E CB -0.136 29.541 29.700 -0.039 0.000 0.746 75 E HN 0.519 nan 8.360 nan 0.000 0.450 76 A N 0.888 123.562 122.820 -0.244 0.000 1.902 76 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 76 A C 2.506 179.943 177.584 -0.244 0.000 1.181 76 A CA 1.116 52.904 52.037 -0.415 0.000 0.623 76 A CB -0.645 17.881 19.000 -0.790 0.000 0.818 76 A HN 0.116 nan 8.150 nan 0.000 0.443 77 V N -0.040 119.788 119.914 -0.143 0.000 2.332 77 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 77 V C 2.800 178.836 176.094 -0.097 0.000 1.055 77 V CA 2.085 64.318 62.300 -0.112 0.000 1.038 77 V CB -1.399 30.376 31.823 -0.079 0.000 0.651 77 V HN 0.618 nan 8.190 nan 0.000 0.450 78 G N -1.123 107.632 108.800 -0.074 0.000 2.408 78 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 78 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 78 G C 1.617 176.457 174.900 -0.100 0.000 1.150 78 G CA 0.900 45.955 45.100 -0.074 0.000 0.776 78 G HN 0.409 nan 8.290 nan 0.000 0.542 79 M N 0.063 119.587 119.600 -0.127 0.000 2.106 79 M HA -0.015 4.464 4.480 -0.001 0.000 0.259 79 M C 2.194 178.406 176.300 -0.146 0.000 1.068 79 M CA 1.176 56.391 55.300 -0.142 0.000 1.100 79 M CB -0.358 32.119 32.600 -0.206 0.000 1.351 79 M HN 0.137 nan 8.290 nan 0.000 0.404 80 L N -0.243 120.885 121.223 -0.159 0.000 2.622 80 L HA -0.124 4.215 4.340 -0.001 0.000 0.233 80 L C 1.010 177.813 176.870 -0.111 0.000 1.156 80 L CA 0.022 54.777 54.840 -0.141 0.000 0.866 80 L CB -0.756 41.217 42.059 -0.143 0.000 0.980 80 L HN 0.207 nan 8.230 nan 0.000 0.448 81 D N 0.329 120.657 120.400 -0.121 0.000 2.309 81 D HA -0.140 4.499 4.640 -0.001 0.000 0.212 81 D C 1.118 177.397 176.300 -0.034 0.000 0.968 81 D CA 1.050 54.983 54.000 -0.111 0.000 0.882 81 D CB 0.073 40.812 40.800 -0.101 0.000 0.918 81 D HN 0.300 nan 8.370 nan 0.000 0.503 82 D N -0.345 120.027 120.400 -0.047 0.000 2.402 82 D HA 0.065 4.705 4.640 -0.001 0.000 0.216 82 D C 0.099 176.377 176.300 -0.036 0.000 1.128 82 D CA -0.120 53.862 54.000 -0.030 0.000 0.833 82 D CB 1.156 41.931 40.800 -0.042 0.000 0.971 82 D HN 0.117 nan 8.370 nan 0.000 0.503 83 L N 1.667 122.866 121.223 -0.040 0.000 2.409 83 L HA 0.390 4.729 4.340 -0.001 0.000 0.272 83 L C -1.065 175.787 176.870 -0.030 0.000 0.980 83 L CA -0.575 54.230 54.840 -0.058 0.000 0.826 83 L CB 2.065 44.057 42.059 -0.111 0.000 1.268 83 L HN -0.355 nan 8.230 nan 0.000 0.407 84 V N 3.723 123.615 119.914 -0.037 0.000 2.612 84 V HA 0.339 4.458 4.120 -0.001 0.000 0.301 84 V C -0.410 175.630 176.094 -0.090 0.000 1.046 84 V CA -0.701 61.568 62.300 -0.052 0.000 0.946 84 V CB 2.176 33.977 31.823 -0.037 0.000 1.003 84 V HN 0.717 nan 8.190 nan 0.000 0.459 85 D N 1.655 121.985 120.400 -0.117 0.000 2.249 85 D HA 0.299 4.938 4.640 -0.001 0.000 0.246 85 D C 0.868 177.103 176.300 -0.108 0.000 1.114 85 D CA -0.241 53.682 54.000 -0.128 0.000 0.854 85 D CB 1.221 41.936 40.800 -0.143 0.000 1.132 85 D HN 0.638 nan 8.370 nan 0.000 0.461 86 E N 0.835 120.976 120.200 -0.099 0.000 2.435 86 E HA -0.068 4.281 4.350 -0.001 0.000 0.195 86 E C 1.402 177.954 176.600 -0.080 0.000 1.029 86 E CA 0.237 56.590 56.400 -0.078 0.000 0.865 86 E CB 0.207 29.864 29.700 -0.072 0.000 0.833 86 E HN 0.405 nan 8.360 nan 0.000 0.510 87 S N 0.222 115.856 115.700 -0.110 0.000 2.528 87 S HA -0.030 4.439 4.470 -0.001 0.000 0.219 87 S C 0.734 175.378 174.600 0.073 0.000 0.985 87 S CA -0.138 57.999 58.200 -0.106 0.000 0.914 87 S CB 0.212 63.283 63.200 -0.214 0.000 0.776 87 S HN -0.008 nan 8.310 nan 0.000 0.526 88 D N 3.445 123.847 120.400 0.003 0.000 2.339 88 D HA 0.259 4.898 4.640 -0.001 0.000 0.241 88 D C -1.769 174.512 176.300 -0.031 0.000 1.183 88 D CA -1.839 52.156 54.000 -0.009 0.000 0.859 88 D CB 1.873 42.611 40.800 -0.104 0.000 1.067 88 D HN 0.146 nan 8.370 nan 0.000 0.484 89 P HA 0.076 nan 4.420 nan 0.000 0.249 89 P C 0.008 177.253 177.300 -0.091 0.000 1.229 89 P CA 0.233 63.297 63.100 -0.059 0.000 0.788 89 P CB 0.659 32.275 31.700 -0.139 0.000 1.072 90 D N -0.170 120.168 120.400 -0.104 0.000 2.368 90 D HA 0.166 4.805 4.640 -0.001 0.000 0.218 90 D C -0.007 176.212 176.300 -0.136 0.000 1.112 90 D CA 0.124 54.069 54.000 -0.091 0.000 0.834 90 D CB 1.111 41.871 40.800 -0.067 0.000 0.953 90 D HN 0.033 nan 8.370 nan 0.000 0.505 91 V N 1.238 121.022 119.914 -0.218 0.000 2.739 91 V HA 0.066 4.185 4.120 -0.001 0.000 0.293 91 V C -1.146 174.696 176.094 -0.421 0.000 1.199 91 V CA -0.726 61.285 62.300 -0.482 0.000 0.931 91 V CB 2.597 34.073 31.823 -0.578 0.000 1.052 91 V HN -0.180 nan 8.190 nan 0.000 0.441 92 D N 4.458 124.619 120.400 -0.398 0.000 2.957 92 D HA 0.437 5.076 4.640 -0.001 0.000 0.352 92 D C -0.722 175.553 176.300 -0.042 0.000 1.352 92 D CA -0.006 53.890 54.000 -0.174 0.000 0.831 92 D CB 0.222 40.995 40.800 -0.045 0.000 1.147 92 D HN 0.326 nan 8.370 nan 0.000 0.467 93 F N -2.129 117.850 119.950 0.047 0.000 2.643 93 F HA 0.763 5.289 4.527 -0.002 0.000 0.314 93 F C -2.797 173.102 175.800 0.165 0.000 1.096 93 F CA -3.029 55.025 58.000 0.090 0.000 0.953 93 F CB -0.213 38.818 39.000 0.051 0.000 1.345 93 F HN -0.311 nan 8.300 nan 0.000 0.468 94 P HA 0.057 nan 4.420 nan 0.000 0.264 94 P C 0.058 177.594 177.300 0.393 0.000 1.183 94 P CA 0.488 63.812 63.100 0.374 0.000 0.763 94 P CB 0.524 32.429 31.700 0.341 0.000 0.807 95 N N 1.723 120.522 118.700 0.165 0.000 2.453 95 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 95 N C 1.503 177.111 175.510 0.164 0.000 1.041 95 N CA 1.273 54.420 53.050 0.162 0.000 0.900 95 N CB -0.112 38.396 38.487 0.035 0.000 0.961 95 N HN 0.350 nan 8.380 nan 0.000 0.443 96 S N -0.751 114.964 115.700 0.025 0.000 2.382 96 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 96 S C 1.685 176.306 174.600 0.036 0.000 1.027 96 S CA 0.706 58.864 58.200 -0.070 0.000 0.991 96 S CB -0.849 62.221 63.200 -0.216 0.000 0.823 96 S HN 0.263 nan 8.310 nan 0.000 0.469 97 F N 2.187 122.298 119.950 0.267 0.000 2.161 97 F HA -0.015 4.511 4.527 -0.001 0.000 0.300 97 F C 2.626 178.616 175.800 0.316 0.000 1.089 97 F CA 1.359 59.511 58.000 0.253 0.000 1.282 97 F CB -1.161 37.897 39.000 0.097 0.000 1.010 97 F HN 0.424 nan 8.300 nan 0.000 0.485 98 H N 0.061 119.397 119.070 0.443 0.000 2.428 98 H HA 0.037 4.592 4.556 -0.001 0.000 0.296 98 H C 2.097 177.557 175.328 0.220 0.000 1.062 98 H CA 1.172 57.427 56.048 0.344 0.000 1.350 98 H CB -0.344 29.599 29.762 0.302 0.000 1.403 98 H HN 0.089 nan 8.280 nan 0.000 0.533 99 A N 0.274 123.030 122.820 -0.106 0.000 1.873 99 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 99 A C 2.185 179.584 177.584 -0.307 0.000 1.193 99 A CA 1.808 53.667 52.037 -0.296 0.000 0.629 99 A CB -1.296 17.497 19.000 -0.346 0.000 0.826 99 A HN 0.478 nan 8.150 nan 0.000 0.447 100 F N -0.160 119.710 119.950 -0.135 0.000 2.186 100 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 100 F C 2.776 178.529 175.800 -0.079 0.000 1.090 100 F CA 1.729 59.626 58.000 -0.171 0.000 1.307 100 F CB -0.413 38.536 39.000 -0.084 0.000 1.019 100 F HN 0.287 nan 8.300 nan 0.000 0.489 101 Q N -0.543 119.373 119.800 0.193 0.000 2.084 101 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 101 Q C 2.153 178.207 176.000 0.089 0.000 0.978 101 Q CA 2.076 57.976 55.803 0.161 0.000 0.844 101 Q CB -0.441 28.439 28.738 0.236 0.000 0.898 101 Q HN 0.341 nan 8.270 nan 0.000 0.426 102 T N 0.849 115.415 114.554 0.020 0.000 2.737 102 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 102 T C 1.931 176.580 174.700 -0.085 0.000 1.038 102 T CA 1.171 63.251 62.100 -0.033 0.000 1.144 102 T CB -0.382 68.424 68.868 -0.103 0.000 0.866 102 T HN 0.392 nan 8.240 nan 0.000 0.434 103 A N 1.880 124.640 122.820 -0.100 0.000 1.927 103 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 103 A C 2.326 179.905 177.584 -0.008 0.000 1.185 103 A CA 1.597 53.590 52.037 -0.073 0.000 0.639 103 A CB -0.480 18.338 19.000 -0.303 0.000 0.820 103 A HN 0.351 nan 8.150 nan 0.000 0.451 104 E N -0.726 119.486 120.200 0.020 0.000 2.072 104 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 104 E C 2.275 178.826 176.600 -0.082 0.000 0.982 104 E CA 1.083 57.500 56.400 0.027 0.000 0.803 104 E CB -0.801 28.944 29.700 0.075 0.000 0.755 104 E HN 0.575 nan 8.360 nan 0.000 0.453 105 G N 1.469 110.232 108.800 -0.061 0.000 2.446 105 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 105 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 105 G C 1.785 176.437 174.900 -0.414 0.000 1.168 105 G CA 0.728 45.802 45.100 -0.043 0.000 0.771 105 G HN 0.179 nan 8.290 nan 0.000 0.551 106 I N 0.230 120.378 120.570 -0.703 0.000 2.142 106 I HA -0.180 3.990 4.170 -0.001 0.000 0.240 106 I C 2.838 178.635 176.117 -0.532 0.000 1.078 106 I CA 1.463 62.143 61.300 -1.033 0.000 1.343 106 I CB -0.307 37.120 38.000 -0.955 0.000 1.046 106 I HN 0.144 nan 8.210 nan 0.000 0.405 107 R N 1.546 121.737 120.500 -0.515 0.000 2.113 107 R HA -0.263 4.076 4.340 -0.001 0.000 0.244 107 R C 2.203 178.249 176.300 -0.423 0.000 1.142 107 R CA 2.038 57.619 56.100 -0.865 0.000 0.953 107 R CB -0.130 29.635 30.300 -0.892 0.000 0.860 107 R HN 0.214 nan 8.270 nan 0.000 0.438 108 K N -0.462 119.769 120.400 -0.283 0.000 2.148 108 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 108 K C 1.886 178.408 176.600 -0.131 0.000 1.050 108 K CA 1.391 57.579 56.287 -0.166 0.000 0.942 108 K CB 0.017 32.456 32.500 -0.101 0.000 0.724 108 K HN 0.318 nan 8.250 nan 0.000 0.446 109 A N -0.076 122.638 122.820 -0.176 0.000 2.030 109 A HA -0.014 4.306 4.320 -0.001 0.000 0.215 109 A C 0.459 177.803 177.584 -0.401 0.000 1.164 109 A CA 0.727 52.642 52.037 -0.203 0.000 0.697 109 A CB 0.037 19.013 19.000 -0.040 0.000 0.827 109 A HN 0.233 nan 8.150 nan 0.000 0.457 110 H N -0.693 118.373 119.070 -0.006 0.000 2.386 110 H HA 0.177 4.733 4.556 -0.001 0.000 0.232 110 H C -2.022 173.439 175.328 0.221 0.000 1.416 110 H CA -1.353 54.770 56.048 0.124 0.000 1.285 110 H CB 0.515 30.404 29.762 0.212 0.000 1.625 110 H HN 0.351 nan 8.280 nan 0.000 0.521 111 P HA -0.178 nan 4.420 nan 0.000 0.217 111 P C 1.139 178.593 177.300 0.256 0.000 1.148 111 P CA 1.287 64.513 63.100 0.211 0.000 0.828 111 P CB 0.349 32.099 31.700 0.083 0.000 0.783 112 D N 0.131 120.651 120.400 0.199 0.000 2.348 112 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 112 D C 0.408 176.782 176.300 0.123 0.000 0.970 112 D CA 0.715 54.812 54.000 0.162 0.000 0.889 112 D CB -0.494 40.402 40.800 0.160 0.000 0.912 112 D HN 0.257 nan 8.370 nan 0.000 0.524 113 K N 1.500 121.927 120.400 0.045 0.000 2.533 113 K HA 0.094 4.413 4.320 -0.001 0.000 0.207 113 K C 0.068 176.239 176.600 -0.715 0.000 1.052 113 K CA -0.348 55.802 56.287 -0.228 0.000 1.030 113 K CB 1.206 33.550 32.500 -0.260 0.000 1.522 113 K HN -0.063 nan 8.250 nan 0.000 0.543 114 D N 2.596 122.682 120.400 -0.524 0.000 2.144 114 D HA -0.244 4.395 4.640 -0.001 0.000 0.199 114 D C 1.601 177.664 176.300 -0.395 0.000 0.984 114 D CA 0.994 54.597 54.000 -0.663 0.000 0.834 114 D CB -0.354 40.408 40.800 -0.063 0.000 0.955 114 D HN 0.681 nan 8.370 nan 0.000 0.465 115 W N 0.252 121.441 121.300 -0.185 0.000 2.331 115 W HA -0.183 4.476 4.660 -0.001 0.000 0.291 115 W C 1.528 177.957 176.519 -0.151 0.000 1.214 115 W CA 0.211 57.288 57.345 -0.447 0.000 1.228 115 W CB -1.283 27.859 29.460 -0.530 0.000 1.135 115 W HN -0.131 nan 8.180 nan 0.000 0.537 116 F N 2.362 121.629 119.950 -1.139 0.000 2.293 116 F HA 0.022 4.548 4.527 -0.002 0.000 0.297 116 F C 2.541 178.201 175.800 -0.233 0.000 1.089 116 F CA 1.246 58.673 58.000 -0.954 0.000 1.377 116 F CB -1.042 37.134 39.000 -1.373 0.000 1.051 116 F HN -0.064 nan 8.300 nan 0.000 0.511 117 H N -0.700 118.265 119.070 -0.175 0.000 2.319 117 H HA -0.202 4.354 4.556 -0.001 0.000 0.299 117 H C 2.490 177.888 175.328 0.117 0.000 1.092 117 H CA 1.359 57.401 56.048 -0.011 0.000 1.302 117 H CB -0.299 29.575 29.762 0.186 0.000 1.373 117 H HN 0.246 nan 8.280 nan 0.000 0.497 118 L N 0.739 122.096 121.223 0.223 0.000 2.056 118 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 118 L C 2.348 179.283 176.870 0.107 0.000 1.078 118 L CA 0.864 55.813 54.840 0.182 0.000 0.749 118 L CB -0.224 41.902 42.059 0.112 0.000 0.901 118 L HN 0.182 nan 8.230 nan 0.000 0.433 119 V N 0.313 120.290 119.914 0.105 0.000 2.380 119 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 119 V C 2.649 178.815 176.094 0.121 0.000 1.063 119 V CA 1.966 64.320 62.300 0.090 0.000 1.055 119 V CB -1.286 30.643 31.823 0.178 0.000 0.657 119 V HN 0.662 nan 8.190 nan 0.000 0.455 120 G N -0.433 108.456 108.800 0.148 0.000 2.433 120 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 120 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 120 G C 1.580 176.568 174.900 0.147 0.000 1.186 120 G CA 1.158 46.380 45.100 0.202 0.000 0.779 120 G HN 0.466 nan 8.290 nan 0.000 0.543 121 L N 0.226 121.412 121.223 -0.061 0.000 2.042 121 L HA 0.054 4.393 4.340 -0.001 0.000 0.210 121 L C 2.652 179.426 176.870 -0.160 0.000 1.076 121 L CA 1.444 56.120 54.840 -0.274 0.000 0.749 121 L CB -0.203 41.593 42.059 -0.439 0.000 0.893 121 L HN 0.223 nan 8.230 nan 0.000 0.432 122 L N -1.006 120.204 121.223 -0.022 0.000 2.209 122 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 122 L C 2.663 179.512 176.870 -0.034 0.000 1.094 122 L CA 0.847 55.691 54.840 0.008 0.000 0.790 122 L CB -1.078 41.022 42.059 0.070 0.000 0.932 122 L HN 0.511 nan 8.230 nan 0.000 0.447 123 H N -0.516 118.510 119.070 -0.073 0.000 2.357 123 H HA -0.218 4.337 4.556 -0.001 0.000 0.296 123 H C 0.460 175.772 175.328 -0.026 0.000 1.108 123 H CA 1.728 57.685 56.048 -0.152 0.000 1.273 123 H CB -0.371 29.244 29.762 -0.244 0.000 1.367 123 H HN 0.305 nan 8.280 nan 0.000 0.498 124 D N 0.442 120.512 120.400 -0.551 0.000 2.427 124 D HA 0.174 4.813 4.640 -0.001 0.000 0.224 124 D C 1.937 178.206 176.300 -0.052 0.000 1.157 124 D CA -0.144 53.775 54.000 -0.136 0.000 0.828 124 D CB 0.249 40.898 40.800 -0.253 0.000 0.974 124 D HN 0.384 nan 8.370 nan 0.000 0.498 125 L N -0.026 121.192 121.223 -0.010 0.000 2.376 125 L HA 0.032 4.371 4.340 -0.001 0.000 0.219 125 L C 2.368 179.294 176.870 0.094 0.000 1.133 125 L CA 0.631 55.496 54.840 0.042 0.000 0.816 125 L CB -0.177 41.988 42.059 0.177 0.000 0.933 125 L HN 0.100 nan 8.230 nan 0.000 0.449 126 G N 0.242 109.148 108.800 0.177 0.000 2.501 126 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 126 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 126 G C 1.545 176.292 174.900 -0.255 0.000 1.114 126 G CA 0.338 45.505 45.100 0.112 0.000 0.757 126 G HN 0.356 nan 8.290 nan 0.000 0.559 127 K N 0.322 120.598 120.400 -0.206 0.000 2.504 127 K HA 0.068 4.387 4.320 -0.001 0.000 0.195 127 K C 2.248 178.577 176.600 -0.452 0.000 1.036 127 K CA 0.460 56.552 56.287 -0.326 0.000 0.984 127 K CB -0.217 32.116 32.500 -0.279 0.000 0.788 127 K HN 0.660 nan 8.250 nan 0.000 0.488 128 I N -2.271 117.963 120.570 -0.560 0.000 2.502 128 I HA -0.288 3.881 4.170 -0.001 0.000 0.258 128 I C 1.889 177.269 176.117 -1.229 0.000 1.172 128 I CA 1.300 62.094 61.300 -0.844 0.000 1.430 128 I CB -0.489 36.950 38.000 -0.935 0.000 1.086 128 I HN 0.098 nan 8.210 nan 0.000 0.440 129 M N 1.561 120.538 119.600 -1.038 0.000 2.213 129 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 129 M C 2.566 178.636 176.300 -0.384 0.000 1.062 129 M CA 1.890 56.740 55.300 -0.750 0.000 1.105 129 M CB -0.438 31.767 32.600 -0.660 0.000 1.385 129 M HN 0.513 nan 8.290 nan 0.000 0.417 130 A N -0.131 122.466 122.820 -0.370 0.000 2.067 130 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 130 A C 1.804 179.282 177.584 -0.176 0.000 1.158 130 A CA 1.139 53.038 52.037 -0.229 0.000 0.661 130 A CB -0.421 18.446 19.000 -0.221 0.000 0.801 130 A HN 0.358 nan 8.150 nan 0.000 0.452 131 L N -2.245 118.812 121.223 -0.277 0.000 2.492 131 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 131 L C 0.831 177.737 176.870 0.060 0.000 1.132 131 L CA 0.557 55.300 54.840 -0.161 0.000 0.850 131 L CB -0.501 41.406 42.059 -0.253 0.000 0.966 131 L HN 0.592 nan 8.230 nan 0.000 0.454 132 W N 0.022 121.307 121.300 -0.025 0.000 3.213 132 W HA 0.507 5.167 4.660 0.000 0.000 0.430 132 W C 1.427 177.982 176.519 0.060 0.000 0.975 132 W CA -0.168 57.208 57.345 0.052 0.000 2.015 132 W CB -0.898 28.605 29.460 0.071 0.000 1.047 132 W HN 0.300 nan 8.180 nan 0.000 0.797 133 G N 0.684 109.601 108.800 0.197 0.000 2.189 133 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.267 133 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.267 133 G C 0.377 175.325 174.900 0.080 0.000 0.975 133 G CA 0.101 45.273 45.100 0.120 0.000 0.644 133 G HN 0.147 nan 8.290 nan 0.000 0.537 134 E N 1.622 121.865 120.200 0.072 0.000 2.344 134 E HA 0.285 4.635 4.350 -0.001 0.000 0.270 134 E C -1.730 174.783 176.600 -0.145 0.000 1.021 134 E CA -1.532 54.858 56.400 -0.016 0.000 0.887 134 E CB 0.833 30.520 29.700 -0.021 0.000 0.997 134 E HN 0.312 nan 8.360 nan 0.000 0.429 135 P HA 0.021 nan 4.420 nan 0.000 0.269 135 P C 0.451 177.472 177.300 -0.464 0.000 1.209 135 P CA 0.057 62.946 63.100 -0.351 0.000 0.776 135 P CB 0.870 32.298 31.700 -0.454 0.000 0.876 136 Q N 1.379 121.022 119.800 -0.262 0.000 2.135 136 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 136 Q C 1.959 177.842 176.000 -0.194 0.000 0.981 136 Q CA 1.603 57.284 55.803 -0.204 0.000 0.856 136 Q CB -0.284 28.378 28.738 -0.127 0.000 0.902 136 Q HN 0.713 nan 8.270 nan 0.000 0.425 137 W N -0.318 120.920 121.300 -0.104 0.000 2.424 137 W HA -0.029 4.630 4.660 -0.001 0.000 0.264 137 W C 1.067 177.576 176.519 -0.017 0.000 1.229 137 W CA 0.841 58.116 57.345 -0.117 0.000 1.208 137 W CB -0.376 28.998 29.460 -0.143 0.000 1.127 137 W HN 0.003 nan 8.180 nan 0.000 0.588 138 A N 0.617 123.087 122.820 -0.583 0.000 2.379 138 A HA 0.389 4.708 4.320 -0.001 0.000 0.236 138 A C 1.528 179.063 177.584 -0.082 0.000 1.272 138 A CA 0.607 52.465 52.037 -0.297 0.000 0.886 138 A CB -0.110 18.557 19.000 -0.555 0.000 0.962 138 A HN 0.139 nan 8.150 nan 0.000 0.504 139 V N -1.277 118.541 119.914 -0.159 0.000 3.141 139 V HA 0.114 4.233 4.120 -0.001 0.000 0.225 139 V C 0.815 176.826 176.094 -0.139 0.000 1.352 139 V CA 0.905 63.081 62.300 -0.206 0.000 1.316 139 V CB 0.510 32.182 31.823 -0.251 0.000 1.126 139 V HN 0.384 nan 8.190 nan 0.000 0.493 140 V N -1.342 118.493 119.914 -0.132 0.000 3.234 140 V HA 1.059 5.178 4.120 -0.001 0.000 0.317 140 V C 0.061 176.166 176.094 0.018 0.000 1.147 140 V CA -0.196 62.012 62.300 -0.154 0.000 1.037 140 V CB 0.910 32.610 31.823 -0.206 0.000 1.148 140 V HN 1.236 nan 8.190 nan 0.000 0.455 141 G N 0.284 109.148 108.800 0.108 0.000 2.515 141 G HA2 0.020 3.979 3.960 -0.001 0.000 0.686 141 G HA3 0.020 3.979 3.960 -0.001 0.000 0.686 141 G C -1.134 173.996 174.900 0.383 0.000 1.274 141 G CA -0.410 44.800 45.100 0.183 0.000 0.874 141 G HN 1.113 nan 8.290 nan 0.000 0.631 142 D N 1.489 122.212 120.400 0.537 0.000 2.586 142 D HA 0.375 5.015 4.640 -0.001 0.000 0.234 142 D C 1.578 178.173 176.300 0.491 0.000 1.132 142 D CA 1.426 55.726 54.000 0.499 0.000 0.860 142 D CB 0.580 41.591 40.800 0.351 0.000 1.159 142 D HN 0.785 nan 8.370 nan 0.000 0.490 143 T N -0.192 114.582 114.554 0.367 0.000 2.849 143 T HA 0.618 4.967 4.350 -0.001 0.000 0.284 143 T C 0.083 174.965 174.700 0.303 0.000 1.004 143 T CA -0.771 61.459 62.100 0.218 0.000 1.021 143 T CB 0.594 69.414 68.868 -0.079 0.000 1.013 143 T HN 0.331 nan 8.240 nan 0.000 0.527 144 F N -2.317 117.599 119.950 -0.056 0.000 2.631 144 F HA 0.732 5.259 4.527 -0.001 0.000 0.308 144 F C -3.472 172.129 175.800 -0.331 0.000 1.097 144 F CA -3.447 54.447 58.000 -0.176 0.000 0.952 144 F CB 0.431 39.520 39.000 0.149 0.000 1.307 144 F HN 0.317 nan 8.300 nan 0.000 0.450 145 P HA 0.224 nan 4.420 nan 0.000 0.271 145 P C -0.562 176.698 177.300 -0.066 0.000 1.220 145 P CA -0.130 62.755 63.100 -0.358 0.000 0.768 145 P CB 1.396 32.882 31.700 -0.358 0.000 0.848 146 V N 3.206 123.051 119.914 -0.116 0.000 2.863 146 V HA 0.528 4.647 4.120 -0.001 0.000 0.307 146 V C 1.368 177.513 176.094 0.085 0.000 1.061 146 V CA 1.214 63.511 62.300 -0.005 0.000 1.024 146 V CB 0.677 32.433 31.823 -0.112 0.000 1.049 146 V HN 0.922 nan 8.190 nan 0.000 0.471 147 G N 2.654 111.417 108.800 -0.062 0.000 2.157 147 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 147 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 147 G C 0.117 175.099 174.900 0.136 0.000 0.979 147 G CA 0.224 45.213 45.100 -0.185 0.000 0.650 147 G HN 1.673 nan 8.290 nan 0.000 0.529 148 C N -1.978 117.474 119.300 0.252 0.000 3.288 148 C HA 0.848 5.307 4.460 -0.001 0.000 0.318 148 C C 0.466 175.578 174.990 0.203 0.000 1.356 148 C CA -1.189 57.992 59.018 0.272 0.000 1.359 148 C CB 1.314 29.293 27.740 0.399 0.000 1.688 148 C HN 0.804 nan 8.230 nan 0.000 0.467 149 R N 1.393 121.970 120.500 0.128 0.000 2.538 149 R HA 0.336 4.675 4.340 -0.001 0.000 0.282 149 R C -2.329 173.965 176.300 -0.010 0.000 1.009 149 R CA -0.326 55.780 56.100 0.011 0.000 1.063 149 R CB 0.240 30.531 30.300 -0.015 0.000 0.945 149 R HN 0.591 nan 8.270 nan 0.000 0.414 150 P HA 0.004 nan 4.420 nan 0.000 0.268 150 P C -0.986 176.202 177.300 -0.186 0.000 1.204 150 P CA 0.164 63.095 63.100 -0.281 0.000 0.768 150 P CB 0.800 31.875 31.700 -1.041 0.000 0.842 151 Q N 1.371 121.099 119.800 -0.121 0.000 2.193 151 Q HA 0.469 4.808 4.340 -0.001 0.000 0.246 151 Q C 1.331 177.250 176.000 -0.134 0.000 0.959 151 Q CA -0.720 54.939 55.803 -0.241 0.000 0.904 151 Q CB 0.995 29.387 28.738 -0.577 0.000 1.238 151 Q HN 0.415 nan 8.270 nan 0.000 0.469 152 A N 0.720 123.466 122.820 -0.124 0.000 2.024 152 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 152 A C 1.796 179.342 177.584 -0.062 0.000 1.164 152 A CA 1.960 53.949 52.037 -0.081 0.000 0.643 152 A CB -0.479 18.479 19.000 -0.070 0.000 0.806 152 A HN 0.704 nan 8.150 nan 0.000 0.451 153 S N -0.878 114.795 115.700 -0.045 0.000 2.593 153 S HA 0.238 4.707 4.470 -0.001 0.000 0.217 153 S C 0.316 174.908 174.600 -0.013 0.000 0.966 153 S CA -0.090 58.095 58.200 -0.026 0.000 0.914 153 S CB -0.552 62.649 63.200 0.002 0.000 0.776 153 S HN 0.103 nan 8.310 nan 0.000 0.523 154 V N 4.021 123.939 119.914 0.007 0.000 2.485 154 V HA 0.066 4.185 4.120 -0.001 0.000 0.287 154 V C 0.635 176.626 176.094 -0.170 0.000 1.022 154 V CA -0.556 61.734 62.300 -0.018 0.000 1.067 154 V CB 0.262 32.075 31.823 -0.017 0.000 0.967 154 V HN 0.478 nan 8.190 nan 0.000 0.479 155 V N 5.245 124.961 119.914 -0.331 0.000 2.539 155 V HA 0.057 4.176 4.120 -0.001 0.000 0.300 155 V C 0.620 176.523 176.094 -0.318 0.000 1.019 155 V CA 0.005 61.914 62.300 -0.652 0.000 1.160 155 V CB -1.599 29.505 31.823 -1.197 0.000 0.901 155 V HN 0.860 nan 8.190 nan 0.000 0.481 156 F N 0.695 120.546 119.950 -0.165 0.000 2.965 156 F HA -0.228 4.298 4.527 -0.002 0.000 0.287 156 F C 1.734 177.531 175.800 -0.006 0.000 0.790 156 F CA 0.711 58.696 58.000 -0.024 0.000 1.279 156 F CB -2.186 36.810 39.000 -0.008 0.000 1.409 156 F HN 0.735 nan 8.300 nan 0.000 0.446 157 C N 0.469 119.814 119.300 0.074 0.000 2.413 157 C HA -0.200 4.259 4.460 -0.001 0.000 0.276 157 C C 2.654 177.740 174.990 0.159 0.000 1.248 157 C CA 2.005 61.093 59.018 0.116 0.000 1.742 157 C CB -0.847 26.898 27.740 0.008 0.000 2.017 157 C HN 0.641 nan 8.230 nan 0.000 0.481 158 D N -0.203 120.264 120.400 0.111 0.000 2.350 158 D HA -0.060 4.579 4.640 -0.001 0.000 0.216 158 D C 1.975 178.352 176.300 0.129 0.000 0.968 158 D CA 1.475 55.533 54.000 0.097 0.000 0.894 158 D CB 0.077 40.919 40.800 0.071 0.000 0.909 158 D HN 0.700 nan 8.370 nan 0.000 0.520 159 S N -2.760 113.048 115.700 0.179 0.000 2.787 159 S HA 0.059 4.528 4.470 -0.001 0.000 0.255 159 S C 1.123 175.812 174.600 0.149 0.000 1.051 159 S CA 0.284 58.596 58.200 0.185 0.000 1.124 159 S CB 0.136 63.498 63.200 0.270 0.000 1.104 159 S HN 0.127 nan 8.310 nan 0.000 0.623 160 T N -2.371 112.238 114.554 0.092 0.000 3.111 160 T HA 0.463 4.812 4.350 -0.001 0.000 0.284 160 T C 0.188 174.773 174.700 -0.192 0.000 0.983 160 T CA -0.256 61.799 62.100 -0.075 0.000 0.900 160 T CB -0.504 68.275 68.868 -0.149 0.000 1.132 160 T HN 0.164 nan 8.240 nan 0.000 0.531 161 F N 2.223 122.152 119.950 -0.035 0.000 2.682 161 F HA 0.287 4.813 4.527 -0.002 0.000 0.308 161 F C 2.352 178.124 175.800 -0.047 0.000 1.093 161 F CA -0.577 57.386 58.000 -0.062 0.000 1.244 161 F CB 0.647 39.580 39.000 -0.111 0.000 1.052 161 F HN 0.140 nan 8.300 nan 0.000 0.573 162 Q N -0.424 119.442 119.800 0.110 0.000 2.369 162 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 162 Q C 0.103 176.118 176.000 0.026 0.000 0.963 162 Q CA 1.396 57.239 55.803 0.067 0.000 0.894 162 Q CB -0.343 28.423 28.738 0.048 0.000 0.965 162 Q HN 0.290 nan 8.270 nan 0.000 0.475 163 D N 0.681 121.070 120.400 -0.018 0.000 2.369 163 D HA 0.036 4.675 4.640 -0.001 0.000 0.211 163 D C -0.138 176.118 176.300 -0.075 0.000 1.077 163 D CA -0.097 53.866 54.000 -0.063 0.000 0.842 163 D CB -0.034 40.693 40.800 -0.122 0.000 0.947 163 D HN 0.179 nan 8.370 nan 0.000 0.509 164 N N 2.588 121.285 118.700 -0.005 0.000 2.431 164 N HA 0.008 4.747 4.740 -0.001 0.000 0.265 164 N C -1.454 174.099 175.510 0.072 0.000 1.184 164 N CA -1.146 51.931 53.050 0.046 0.000 0.943 164 N CB 1.839 40.456 38.487 0.217 0.000 1.080 164 N HN -0.076 nan 8.380 nan 0.000 0.477 165 P HA -0.069 nan 4.420 nan 0.000 0.218 165 P C 0.396 177.776 177.300 0.133 0.000 1.149 165 P CA 0.895 64.044 63.100 0.082 0.000 0.817 165 P CB 0.478 32.227 31.700 0.081 0.000 0.785 166 D N -0.299 120.202 120.400 0.170 0.000 2.263 166 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 166 D C 1.860 178.308 176.300 0.246 0.000 0.971 166 D CA 0.737 54.897 54.000 0.266 0.000 0.867 166 D CB -0.473 40.426 40.800 0.166 0.000 0.929 166 D HN 0.225 nan 8.370 nan 0.000 0.492 167 L N -0.233 121.084 121.223 0.156 0.000 2.554 167 L HA -0.004 4.335 4.340 -0.001 0.000 0.226 167 L C 1.412 178.329 176.870 0.077 0.000 1.137 167 L CA 0.467 55.370 54.840 0.105 0.000 0.863 167 L CB 0.095 42.197 42.059 0.071 0.000 0.985 167 L HN -0.100 nan 8.230 nan 0.000 0.451 168 Q N -0.624 119.225 119.800 0.082 0.000 2.319 168 Q HA 0.079 4.419 4.340 -0.001 0.000 0.202 168 Q C -0.023 176.001 176.000 0.041 0.000 0.896 168 Q CA 0.246 56.080 55.803 0.052 0.000 0.942 168 Q CB 0.245 29.011 28.738 0.047 0.000 1.083 168 Q HN 0.131 nan 8.270 nan 0.000 0.510 169 D N -0.160 120.276 120.400 0.060 0.000 2.349 169 D HA 0.124 4.763 4.640 -0.001 0.000 0.232 169 D C -1.862 174.392 176.300 -0.077 0.000 1.071 169 D CA -2.060 51.935 54.000 -0.010 0.000 0.832 169 D CB 1.760 42.580 40.800 0.034 0.000 1.086 169 D HN -0.025 nan 8.370 nan 0.000 0.504 170 P HA -0.080 nan 4.420 nan 0.000 0.225 170 P C 0.954 178.158 177.300 -0.159 0.000 1.148 170 P CA 0.515 63.559 63.100 -0.094 0.000 0.779 170 P CB 0.467 32.122 31.700 -0.075 0.000 0.780 171 R N -1.353 118.944 120.500 -0.338 0.000 2.189 171 R HA -0.069 4.270 4.340 -0.001 0.000 0.223 171 R C 1.150 177.232 176.300 -0.363 0.000 1.092 171 R CA 1.189 57.008 56.100 -0.468 0.000 0.989 171 R CB -0.362 29.414 30.300 -0.873 0.000 0.876 171 R HN 0.335 nan 8.270 nan 0.000 0.457 172 Y N -1.730 118.563 120.300 -0.013 0.000 2.563 172 Y HA 0.169 4.719 4.550 -0.001 0.000 0.250 172 Y C 1.723 177.631 175.900 0.014 0.000 1.126 172 Y CA -0.474 57.625 58.100 -0.002 0.000 1.231 172 Y CB 0.262 38.733 38.460 0.019 0.000 1.288 172 Y HN -0.033 nan 8.280 nan 0.000 0.537 173 S N -0.861 114.905 115.700 0.109 0.000 2.558 173 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 173 S C 0.995 175.619 174.600 0.040 0.000 0.975 173 S CA 0.265 58.506 58.200 0.069 0.000 0.912 173 S CB -0.855 62.368 63.200 0.039 0.000 0.776 173 S HN 0.312 nan 8.310 nan 0.000 0.526 174 T N -0.830 113.751 114.554 0.045 0.000 2.881 174 T HA 0.370 4.719 4.350 -0.001 0.000 0.278 174 T C 0.910 175.642 174.700 0.054 0.000 0.982 174 T CA -0.465 61.655 62.100 0.033 0.000 0.989 174 T CB 1.216 70.099 68.868 0.024 0.000 1.058 174 T HN 0.220 nan 8.240 nan 0.000 0.529 175 E N -0.020 120.202 120.200 0.037 0.000 2.070 175 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 175 E C 1.654 178.313 176.600 0.098 0.000 1.004 175 E CA 1.398 57.822 56.400 0.040 0.000 0.805 175 E CB -0.160 29.546 29.700 0.009 0.000 0.744 175 E HN 0.728 nan 8.360 nan 0.000 0.451 176 L N -0.549 120.735 121.223 0.102 0.000 2.416 176 L HA 0.153 4.492 4.340 -0.001 0.000 0.216 176 L C 1.730 178.723 176.870 0.205 0.000 1.098 176 L CA 0.284 55.220 54.840 0.159 0.000 0.840 176 L CB -0.155 41.965 42.059 0.102 0.000 0.981 176 L HN 0.434 nan 8.230 nan 0.000 0.462 177 G N 2.011 110.888 108.800 0.128 0.000 2.660 177 G HA2 -0.463 3.496 3.960 -0.001 0.000 0.321 177 G HA3 -0.463 3.496 3.960 -0.001 0.000 0.321 177 G C 0.832 175.731 174.900 -0.002 0.000 1.246 177 G CA 0.868 46.026 45.100 0.096 0.000 1.000 177 G HN 0.414 nan 8.290 nan 0.000 0.550 178 M N -0.467 119.039 119.600 -0.157 0.000 2.618 178 M HA 0.480 4.959 4.480 -0.001 0.000 0.240 178 M C 0.164 176.262 176.300 -0.338 0.000 1.123 178 M CA 0.367 55.509 55.300 -0.264 0.000 1.060 178 M CB 0.097 32.534 32.600 -0.272 0.000 1.535 178 M HN 0.300 nan 8.290 nan 0.000 0.507 179 Y N 1.238 121.581 120.300 0.072 0.000 2.376 179 Y HA 0.512 5.061 4.550 -0.002 0.000 0.325 179 Y C 0.416 176.335 175.900 0.030 0.000 1.199 179 Y CA -1.014 57.113 58.100 0.046 0.000 1.206 179 Y CB 0.588 39.073 38.460 0.041 0.000 1.229 179 Y HN 0.088 nan 8.280 nan 0.000 0.480 180 Q N 3.497 123.415 119.800 0.196 0.000 2.259 180 Q HA 0.307 4.646 4.340 -0.001 0.000 0.246 180 Q C -2.465 173.584 176.000 0.081 0.000 0.920 180 Q CA -2.329 53.541 55.803 0.111 0.000 0.895 180 Q CB 0.994 29.789 28.738 0.094 0.000 1.220 180 Q HN 0.357 nan 8.270 nan 0.000 0.439 181 P HA -0.053 nan 4.420 nan 0.000 0.264 181 P C -0.618 176.649 177.300 -0.056 0.000 1.193 181 P CA 0.449 63.483 63.100 -0.110 0.000 0.763 181 P CB 0.305 31.945 31.700 -0.101 0.000 0.810 182 H N -0.351 118.748 119.070 0.049 0.000 2.791 182 H HA -0.157 4.398 4.556 -0.002 0.000 0.302 182 H C 1.424 176.766 175.328 0.024 0.000 1.198 182 H CA 0.684 56.751 56.048 0.031 0.000 1.145 182 H CB -2.242 27.541 29.762 0.035 0.000 1.385 182 H HN 0.700 nan 8.280 nan 0.000 0.409 183 C N -0.902 118.447 119.300 0.081 0.000 2.422 183 C HA 0.347 4.806 4.460 -0.001 0.000 0.279 183 C C 1.664 176.677 174.990 0.038 0.000 1.305 183 C CA 0.625 59.683 59.018 0.067 0.000 1.757 183 C CB -0.772 27.013 27.740 0.076 0.000 1.962 183 C HN 1.319 nan 8.230 nan 0.000 0.499 184 G N -0.110 108.691 108.800 0.001 0.000 2.906 184 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.686 184 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.686 184 G C -0.210 174.616 174.900 -0.124 0.000 1.170 184 G CA -0.246 44.833 45.100 -0.034 0.000 0.775 184 G HN 0.482 nan 8.290 nan 0.000 0.630 185 L N 0.727 121.806 121.223 -0.240 0.000 2.265 185 L HA -0.054 4.286 4.340 -0.001 0.000 0.215 185 L C 2.774 179.577 176.870 -0.112 0.000 1.117 185 L CA 2.067 56.676 54.840 -0.385 0.000 0.782 185 L CB -0.274 41.182 42.059 -1.006 0.000 0.914 185 L HN 0.926 nan 8.230 nan 0.000 0.441 186 E N -0.670 119.522 120.200 -0.014 0.000 2.358 186 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 186 E C 1.087 177.699 176.600 0.019 0.000 1.010 186 E CA 0.674 57.100 56.400 0.044 0.000 0.856 186 E CB -0.084 29.650 29.700 0.056 0.000 0.795 186 E HN 0.441 nan 8.360 nan 0.000 0.504 187 N N 0.819 119.519 118.700 -0.001 0.000 2.230 187 N HA 0.114 4.854 4.740 -0.001 0.000 0.202 187 N C -0.732 174.793 175.510 0.025 0.000 1.119 187 N CA 0.052 53.120 53.050 0.030 0.000 0.851 187 N CB 1.387 39.904 38.487 0.050 0.000 0.990 187 N HN -0.005 nan 8.380 nan 0.000 0.497 188 V N 1.482 121.341 119.914 -0.092 0.000 2.532 188 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 188 V C 0.021 176.084 176.094 -0.052 0.000 1.041 188 V CA -0.822 61.336 62.300 -0.236 0.000 0.926 188 V CB 2.278 33.798 31.823 -0.504 0.000 0.992 188 V HN -0.019 nan 8.190 nan 0.000 0.457 189 L N 5.825 127.104 121.223 0.093 0.000 2.268 189 L HA 0.399 4.738 4.340 -0.001 0.000 0.289 189 L C 0.116 176.952 176.870 -0.055 0.000 1.064 189 L CA 0.377 55.259 54.840 0.069 0.000 0.824 189 L CB 0.688 42.827 42.059 0.134 0.000 1.202 189 L HN 0.505 nan 8.230 nan 0.000 0.433 190 M N 2.023 121.547 119.600 -0.126 0.000 2.342 190 M HA 0.295 4.774 4.480 -0.001 0.000 0.332 190 M C 0.696 176.872 176.300 -0.207 0.000 1.166 190 M CA -0.416 54.721 55.300 -0.272 0.000 1.086 190 M CB 1.340 33.754 32.600 -0.309 0.000 1.541 190 M HN 0.659 nan 8.290 nan 0.000 0.462 191 S N 1.891 117.355 115.700 -0.394 0.000 2.552 191 S HA 0.040 4.509 4.470 -0.001 0.000 0.289 191 S C -0.246 174.360 174.600 0.010 0.000 1.304 191 S CA -0.631 57.412 58.200 -0.262 0.000 1.063 191 S CB 0.320 63.175 63.200 -0.573 0.000 0.848 191 S HN 0.726 nan 8.310 nan 0.000 0.499 192 W N 4.008 125.350 121.300 0.069 0.000 2.253 192 W HA 0.492 5.151 4.660 -0.002 0.000 0.322 192 W C 0.302 176.873 176.519 0.088 0.000 1.342 192 W CA 0.638 58.032 57.345 0.082 0.000 1.218 192 W CB 0.509 30.030 29.460 0.101 0.000 1.205 192 W HN 1.139 nan 8.180 nan 0.000 0.551 193 G N 4.032 112.247 108.800 -0.975 0.000 2.428 193 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.305 193 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.305 193 G C 0.682 175.165 174.900 -0.694 0.000 1.260 193 G CA 0.036 44.702 45.100 -0.723 0.000 0.853 193 G HN 0.682 nan 8.290 nan 0.000 0.480 194 H N 0.290 119.106 119.070 -0.423 0.000 2.400 194 H HA -0.133 4.422 4.556 -0.002 0.000 0.295 194 H C 1.400 176.666 175.328 -0.103 0.000 1.118 194 H CA 2.388 58.305 56.048 -0.218 0.000 1.256 194 H CB -0.563 29.149 29.762 -0.082 0.000 1.365 194 H HN 0.380 nan 8.280 nan 0.000 0.502 195 D N 0.715 120.791 120.400 -0.540 0.000 2.097 195 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 195 D C 2.319 178.449 176.300 -0.284 0.000 0.984 195 D CA 1.625 55.391 54.000 -0.390 0.000 0.826 195 D CB -0.362 40.148 40.800 -0.484 0.000 0.973 195 D HN 0.511 nan 8.370 nan 0.000 0.460 196 E N -0.313 119.659 120.200 -0.380 0.000 2.107 196 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 196 E C 2.003 178.527 176.600 -0.128 0.000 0.982 196 E CA 0.597 56.844 56.400 -0.254 0.000 0.809 196 E CB -0.454 29.104 29.700 -0.237 0.000 0.756 196 E HN 0.382 nan 8.360 nan 0.000 0.459 197 Y N 0.256 120.281 120.300 -0.459 0.000 2.081 197 Y HA -0.246 4.303 4.550 -0.002 0.000 0.280 197 Y C 1.984 177.913 175.900 0.048 0.000 1.163 197 Y CA 2.090 60.134 58.100 -0.094 0.000 1.135 197 Y CB -0.533 37.797 38.460 -0.217 0.000 0.970 197 Y HN 0.228 nan 8.280 nan 0.000 0.498 198 L N -0.476 120.731 121.223 -0.027 0.000 2.056 198 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 198 L C 2.303 178.989 176.870 -0.306 0.000 1.078 198 L CA 1.907 56.642 54.840 -0.176 0.000 0.749 198 L CB -1.364 40.682 42.059 -0.021 0.000 0.901 198 L HN 0.486 nan 8.230 nan 0.000 0.433 199 Y N -0.051 120.084 120.300 -0.275 0.000 2.081 199 Y HA -0.338 4.212 4.550 -0.001 0.000 0.280 199 Y C 2.512 178.293 175.900 -0.198 0.000 1.163 199 Y CA 2.227 60.188 58.100 -0.232 0.000 1.135 199 Y CB -0.259 38.060 38.460 -0.234 0.000 0.970 199 Y HN 0.293 nan 8.280 nan 0.000 0.498 200 Q N -0.431 119.222 119.800 -0.244 0.000 2.119 200 Q HA -0.193 4.146 4.340 -0.001 0.000 0.201 200 Q C 2.434 178.091 176.000 -0.572 0.000 0.972 200 Q CA 1.492 57.168 55.803 -0.212 0.000 0.847 200 Q CB -0.533 28.370 28.738 0.275 0.000 0.903 200 Q HN 0.566 nan 8.270 nan 0.000 0.433 201 M N 0.405 119.413 119.600 -0.987 0.000 2.073 201 M HA -0.175 4.304 4.480 -0.001 0.000 0.258 201 M C 1.984 177.647 176.300 -1.063 0.000 1.070 201 M CA 1.682 55.987 55.300 -1.659 0.000 1.103 201 M CB -0.462 31.319 32.600 -1.365 0.000 1.321 201 M HN 0.215 nan 8.290 nan 0.000 0.405 202 M N -0.223 118.775 119.600 -1.002 0.000 2.279 202 M HA -0.211 4.268 4.480 -0.001 0.000 0.264 202 M C 1.904 177.985 176.300 -0.365 0.000 1.062 202 M CA 1.261 55.869 55.300 -1.153 0.000 1.099 202 M CB -0.511 31.237 32.600 -1.420 0.000 1.394 202 M HN 0.182 nan 8.290 nan 0.000 0.426 203 K N -0.079 120.137 120.400 -0.307 0.000 2.062 203 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 203 K C 1.853 178.367 176.600 -0.144 0.000 1.051 203 K CA 1.311 57.470 56.287 -0.213 0.000 0.941 203 K CB -0.489 31.792 32.500 -0.365 0.000 0.719 203 K HN 0.278 nan 8.250 nan 0.000 0.440 204 F N 2.759 122.509 119.950 -0.334 0.000 2.146 204 F HA -0.095 4.431 4.527 -0.003 0.000 0.298 204 F C 1.665 177.362 175.800 -0.172 0.000 1.096 204 F CA 1.271 59.133 58.000 -0.229 0.000 1.275 204 F CB -0.014 38.814 39.000 -0.285 0.000 1.008 204 F HN 0.023 nan 8.300 nan 0.000 0.480 205 N N 0.908 119.583 118.700 -0.043 0.000 2.467 205 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 205 N C -0.129 175.441 175.510 0.100 0.000 1.106 205 N CA 0.605 53.677 53.050 0.036 0.000 0.892 205 N CB -0.098 38.478 38.487 0.149 0.000 0.969 205 N HN 0.302 nan 8.380 nan 0.000 0.454 206 K N 0.514 120.959 120.400 0.074 0.000 3.148 206 K HA -0.176 4.143 4.320 -0.001 0.000 0.267 206 K C -0.678 176.087 176.600 0.274 0.000 0.996 206 K CA 0.247 56.602 56.287 0.112 0.000 0.737 206 K CB -1.964 30.532 32.500 -0.006 0.000 1.308 206 K HN 0.031 nan 8.250 nan 0.000 0.470 207 F N 1.343 121.321 119.950 0.046 0.000 2.646 207 F HA -0.097 4.429 4.527 -0.002 0.000 0.363 207 F C 1.873 177.767 175.800 0.157 0.000 1.143 207 F CA 0.558 58.584 58.000 0.043 0.000 1.356 207 F CB 0.398 39.320 39.000 -0.131 0.000 1.055 207 F HN 0.244 nan 8.300 nan 0.000 0.606 208 S N 2.605 118.476 115.700 0.285 0.000 2.481 208 S HA 0.481 4.950 4.470 -0.001 0.000 0.243 208 S C -0.234 174.552 174.600 0.309 0.000 1.152 208 S CA -0.656 57.698 58.200 0.257 0.000 1.168 208 S CB -0.821 62.465 63.200 0.143 0.000 0.835 208 S HN 0.417 nan 8.310 nan 0.000 0.474 209 L N 1.266 122.643 121.223 0.257 0.000 2.421 209 L HA 0.511 4.850 4.340 -0.001 0.000 0.263 209 L C -2.183 174.692 176.870 0.007 0.000 1.122 209 L CA -2.505 52.337 54.840 0.004 0.000 0.804 209 L CB 0.119 42.074 42.059 -0.174 0.000 1.150 209 L HN 0.102 nan 8.230 nan 0.000 0.457 210 P HA 0.107 nan 4.420 nan 0.000 0.272 210 P C 0.302 177.476 177.300 -0.210 0.000 1.223 210 P CA -0.205 62.633 63.100 -0.437 0.000 0.784 210 P CB 0.657 31.756 31.700 -1.000 0.000 0.923 211 S N 0.763 116.356 115.700 -0.179 0.000 2.400 211 S HA -0.253 4.216 4.470 -0.001 0.000 0.234 211 S C 1.529 176.094 174.600 -0.057 0.000 1.049 211 S CA 1.787 59.937 58.200 -0.083 0.000 1.039 211 S CB -0.666 62.457 63.200 -0.129 0.000 0.856 211 S HN 0.579 nan 8.310 nan 0.000 0.465 212 E N 1.529 121.523 120.200 -0.343 0.000 2.077 212 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 212 E C 2.323 178.808 176.600 -0.191 0.000 0.989 212 E CA 1.114 57.251 56.400 -0.439 0.000 0.800 212 E CB -0.559 28.492 29.700 -1.082 0.000 0.746 212 E HN 0.520 nan 8.360 nan 0.000 0.452 213 A N 0.241 122.913 122.820 -0.247 0.000 1.865 213 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 213 A C 2.036 179.614 177.584 -0.010 0.000 1.191 213 A CA 1.528 53.535 52.037 -0.050 0.000 0.623 213 A CB -1.004 17.914 19.000 -0.137 0.000 0.826 213 A HN 0.249 nan 8.150 nan 0.000 0.444 214 F N -1.966 117.970 119.950 -0.024 0.000 2.095 214 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 214 F C 2.261 178.128 175.800 0.112 0.000 1.104 214 F CA 1.913 59.959 58.000 0.076 0.000 1.232 214 F CB -0.864 38.216 39.000 0.133 0.000 0.987 214 F HN 0.376 nan 8.300 nan 0.000 0.475 215 Y N 0.197 120.623 120.300 0.209 0.000 2.097 215 Y HA -0.321 4.228 4.550 -0.001 0.000 0.282 215 Y C 2.519 178.519 175.900 0.168 0.000 1.152 215 Y CA 1.850 60.039 58.100 0.148 0.000 1.136 215 Y CB -0.507 38.054 38.460 0.168 0.000 0.975 215 Y HN -0.006 nan 8.280 nan 0.000 0.498 216 M N -0.722 119.082 119.600 0.340 0.000 2.080 216 M HA -0.266 4.213 4.480 -0.001 0.000 0.260 216 M C 2.140 178.483 176.300 0.072 0.000 1.068 216 M CA 1.981 57.430 55.300 0.248 0.000 1.109 216 M CB -0.461 32.208 32.600 0.114 0.000 1.342 216 M HN 0.287 nan 8.290 nan 0.000 0.405 217 I N -0.794 119.745 120.570 -0.051 0.000 2.226 217 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 217 I C 2.635 178.790 176.117 0.063 0.000 1.100 217 I CA 1.238 62.520 61.300 -0.030 0.000 1.374 217 I CB -0.412 37.518 38.000 -0.116 0.000 1.057 217 I HN 0.274 nan 8.210 nan 0.000 0.413 218 R N 0.499 120.880 120.500 -0.198 0.000 2.152 218 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 218 R C 1.023 176.807 176.300 -0.860 0.000 1.117 218 R CA 1.513 57.226 56.100 -0.645 0.000 0.981 218 R CB 0.089 29.660 30.300 -1.216 0.000 0.870 218 R HN 0.249 nan 8.270 nan 0.000 0.451 219 F N -0.380 119.520 119.950 -0.083 0.000 2.735 219 F HA 0.156 4.682 4.527 -0.001 0.000 0.308 219 F C 1.545 177.537 175.800 0.320 0.000 1.112 219 F CA -0.557 57.480 58.000 0.062 0.000 1.235 219 F CB 0.147 39.165 39.000 0.030 0.000 1.027 219 F HN 0.101 nan 8.300 nan 0.000 0.528 220 H N -2.019 117.261 119.070 0.349 0.000 2.491 220 H HA 0.008 4.563 4.556 -0.002 0.000 0.290 220 H C 1.086 176.752 175.328 0.564 0.000 1.050 220 H CA 1.575 57.888 56.048 0.441 0.000 1.309 220 H CB -0.197 29.815 29.762 0.416 0.000 1.392 220 H HN 0.134 nan 8.280 nan 0.000 0.554 221 S N 0.434 116.130 115.700 -0.007 0.000 2.575 221 S HA 0.023 4.492 4.470 -0.001 0.000 0.215 221 S C 0.387 175.306 174.600 0.532 0.000 0.966 221 S CA -0.506 57.864 58.200 0.284 0.000 0.911 221 S CB -0.272 62.941 63.200 0.021 0.000 0.780 221 S HN 0.290 nan 8.310 nan 0.000 0.514 222 F N 2.680 122.797 119.950 0.279 0.000 2.669 222 F HA 0.381 4.907 4.527 -0.001 0.000 0.353 222 F C 0.409 176.122 175.800 -0.146 0.000 1.192 222 F CA -2.219 55.894 58.000 0.188 0.000 1.317 222 F CB -1.267 37.895 39.000 0.269 0.000 1.652 222 F HN 0.090 nan 8.300 nan 0.000 0.608 223 Y N 2.087 122.329 120.300 -0.097 0.000 2.181 223 Y HA -0.128 4.421 4.550 -0.002 0.000 0.288 223 Y C -0.328 175.444 175.900 -0.213 0.000 1.146 223 Y CA 1.790 59.658 58.100 -0.387 0.000 1.164 223 Y CB -1.715 36.742 38.460 -0.005 0.000 0.982 223 Y HN 0.271 nan 8.280 nan 0.000 0.515 224 P HA -0.231 nan 4.420 nan 0.000 0.216 224 P C 1.125 178.422 177.300 -0.006 0.000 1.150 224 P CA 1.979 65.185 63.100 0.177 0.000 0.843 224 P CB -0.197 31.815 31.700 0.519 0.000 0.787 225 W N 0.814 121.735 121.300 -0.630 0.000 2.452 225 W HA -0.144 4.515 4.660 -0.001 0.000 0.313 225 W C 2.440 178.753 176.519 -0.345 0.000 1.176 225 W CA 1.903 58.822 57.345 -0.711 0.000 1.350 225 W CB -1.202 27.345 29.460 -1.520 0.000 1.148 225 W HN 0.144 nan 8.180 nan 0.000 0.498 226 H N -2.372 116.469 119.070 -0.383 0.000 2.529 226 H HA 0.240 4.795 4.556 -0.002 0.000 0.277 226 H C 1.368 176.507 175.328 -0.315 0.000 0.999 226 H CA 1.889 57.607 56.048 -0.549 0.000 1.256 226 H CB -0.740 28.826 29.762 -0.328 0.000 1.402 226 H HN 0.008 nan 8.280 nan 0.000 0.566 227 T N -1.096 113.406 114.554 -0.087 0.000 3.182 227 T HA 0.277 4.627 4.350 -0.001 0.000 0.244 227 T C 1.422 176.127 174.700 0.007 0.000 0.981 227 T CA 0.297 62.429 62.100 0.055 0.000 1.182 227 T CB -0.473 68.533 68.868 0.229 0.000 1.043 227 T HN 0.547 nan 8.240 nan 0.000 0.424 228 G N 0.180 108.986 108.800 0.009 0.000 2.716 228 G HA2 0.413 4.372 3.960 -0.001 0.000 0.251 228 G HA3 0.413 4.372 3.960 -0.001 0.000 0.251 228 G C 0.688 175.559 174.900 -0.048 0.000 1.224 228 G CA 0.057 45.156 45.100 -0.002 0.000 0.891 228 G HN 0.457 nan 8.290 nan 0.000 0.561 229 G N -0.463 108.311 108.800 -0.043 0.000 3.702 229 G HA2 0.361 4.320 3.960 -0.001 0.000 0.288 229 G HA3 0.361 4.320 3.960 -0.001 0.000 0.288 229 G C -0.157 174.720 174.900 -0.037 0.000 1.193 229 G CA -0.229 44.836 45.100 -0.058 0.000 0.952 229 G HN 0.440 nan 8.290 nan 0.000 0.544 230 D N -0.608 119.782 120.400 -0.016 0.000 2.385 230 D HA 0.386 5.025 4.640 -0.001 0.000 0.254 230 D C 0.325 176.699 176.300 0.122 0.000 1.053 230 D CA -0.430 53.543 54.000 -0.044 0.000 0.992 230 D CB 0.828 41.542 40.800 -0.143 0.000 1.145 230 D HN 0.163 nan 8.370 nan 0.000 0.523 231 Y N -1.166 119.187 120.300 0.089 0.000 4.490 231 Y HA -0.228 4.322 4.550 -0.001 0.000 0.233 231 Y C 1.486 177.451 175.900 0.108 0.000 1.101 231 Y CA 0.143 58.308 58.100 0.109 0.000 2.010 231 Y CB -1.536 37.031 38.460 0.178 0.000 1.622 231 Y HN 0.233 nan 8.280 nan 0.000 0.675 232 R N 0.317 120.935 120.500 0.196 0.000 2.237 232 R HA -0.082 4.257 4.340 -0.001 0.000 0.219 232 R C 1.754 178.135 176.300 0.135 0.000 1.080 232 R CA 1.373 57.594 56.100 0.201 0.000 0.995 232 R CB -0.169 30.228 30.300 0.162 0.000 0.875 232 R HN 0.558 nan 8.270 nan 0.000 0.462 233 Q N -0.533 119.283 119.800 0.027 0.000 2.234 233 Q HA -0.052 4.287 4.340 -0.001 0.000 0.206 233 Q C 1.315 177.181 176.000 -0.223 0.000 0.980 233 Q CA 1.113 56.825 55.803 -0.152 0.000 0.869 233 Q CB 0.011 28.712 28.738 -0.062 0.000 0.912 233 Q HN 0.318 nan 8.270 nan 0.000 0.436 234 L N -1.484 119.717 121.223 -0.036 0.000 2.590 234 L HA 0.177 4.516 4.340 -0.001 0.000 0.227 234 L C 0.168 177.025 176.870 -0.021 0.000 1.099 234 L CA -0.538 54.264 54.840 -0.063 0.000 0.872 234 L CB 0.421 42.417 42.059 -0.106 0.000 1.088 234 L HN 0.086 nan 8.230 nan 0.000 0.479 235 C N 1.201 120.551 119.300 0.084 0.000 2.593 235 C HA 0.321 4.780 4.460 -0.001 0.000 0.409 235 C C 1.412 176.520 174.990 0.197 0.000 1.304 235 C CA -0.800 58.283 59.018 0.108 0.000 2.007 235 C CB 0.487 28.360 27.740 0.222 0.000 2.614 235 C HN 0.484 nan 8.230 nan 0.000 0.585 236 S N 2.378 118.138 115.700 0.100 0.000 2.707 236 S HA 0.228 4.697 4.470 -0.001 0.000 0.276 236 S C 0.691 175.330 174.600 0.064 0.000 1.179 236 S CA -0.296 57.954 58.200 0.082 0.000 0.992 236 S CB 0.771 64.003 63.200 0.054 0.000 1.030 236 S HN 0.732 nan 8.310 nan 0.000 0.554 237 Q N 0.313 120.127 119.800 0.023 0.000 2.170 237 Q HA -0.148 4.191 4.340 -0.001 0.000 0.203 237 Q C 2.186 178.207 176.000 0.034 0.000 0.976 237 Q CA 2.097 57.912 55.803 0.021 0.000 0.858 237 Q CB -0.616 28.119 28.738 -0.005 0.000 0.907 237 Q HN 0.889 nan 8.270 nan 0.000 0.433 238 Q N 0.150 119.966 119.800 0.027 0.000 2.124 238 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 238 Q C 1.167 177.166 176.000 -0.002 0.000 0.977 238 Q CA 2.146 57.953 55.803 0.006 0.000 0.850 238 Q CB -0.249 28.494 28.738 0.008 0.000 0.901 238 Q HN 0.435 nan 8.270 nan 0.000 0.429 239 D N -0.209 120.231 120.400 0.067 0.000 2.097 239 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 239 D C 1.801 178.302 176.300 0.335 0.000 0.984 239 D CA 0.898 54.999 54.000 0.169 0.000 0.826 239 D CB -0.058 40.803 40.800 0.100 0.000 0.973 239 D HN 0.242 nan 8.370 nan 0.000 0.460 240 L N 1.729 123.101 121.223 0.249 0.000 1.989 240 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 240 L C 1.854 178.788 176.870 0.108 0.000 1.071 240 L CA 1.625 56.579 54.840 0.190 0.000 0.749 240 L CB -0.968 41.160 42.059 0.116 0.000 0.890 240 L HN -0.038 nan 8.230 nan 0.000 0.431 241 D N -1.249 119.192 120.400 0.068 0.000 2.190 241 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 241 D C 2.164 178.505 176.300 0.067 0.000 0.992 241 D CA 1.024 55.052 54.000 0.046 0.000 0.854 241 D CB -0.063 40.751 40.800 0.024 0.000 0.936 241 D HN 0.265 nan 8.370 nan 0.000 0.462 242 M N -0.170 119.450 119.600 0.032 0.000 2.514 242 M HA 0.022 4.501 4.480 -0.001 0.000 0.258 242 M C 1.878 178.299 176.300 0.202 0.000 1.119 242 M CA 0.093 55.406 55.300 0.023 0.000 1.111 242 M CB -0.371 31.905 32.600 -0.539 0.000 1.390 242 M HN 0.030 nan 8.290 nan 0.000 0.475 243 L N 2.197 123.509 121.223 0.147 0.000 2.021 243 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 243 L C -0.695 176.164 176.870 -0.018 0.000 1.074 243 L CA 2.627 57.438 54.840 -0.048 0.000 0.760 243 L CB -1.774 40.152 42.059 -0.223 0.000 0.889 243 L HN 0.112 nan 8.230 nan 0.000 0.433 244 P HA -0.192 nan 4.420 nan 0.000 0.218 244 P C 1.425 178.707 177.300 -0.030 0.000 1.149 244 P CA 1.600 64.664 63.100 -0.060 0.000 0.817 244 P CB -0.318 31.305 31.700 -0.128 0.000 0.785 245 W N 0.426 121.751 121.300 0.042 0.000 2.381 245 W HA -0.115 4.544 4.660 -0.001 0.000 0.301 245 W C 2.571 179.193 176.519 0.173 0.000 1.205 245 W CA 1.029 58.416 57.345 0.069 0.000 1.285 245 W CB -0.927 28.557 29.460 0.041 0.000 1.133 245 W HN -0.188 nan 8.180 nan 0.000 0.521 246 V N 0.079 120.257 119.914 0.439 0.000 2.548 246 V HA -0.240 3.879 4.120 -0.001 0.000 0.249 246 V C 1.761 177.949 176.094 0.156 0.000 1.055 246 V CA 2.020 64.555 62.300 0.392 0.000 1.065 246 V CB -0.272 31.871 31.823 0.534 0.000 0.681 246 V HN 0.261 nan 8.190 nan 0.000 0.462 247 Q N -0.079 119.743 119.800 0.038 0.000 2.079 247 Q HA -0.230 4.109 4.340 -0.001 0.000 0.200 247 Q C 2.261 178.276 176.000 0.025 0.000 0.974 247 Q CA 2.005 57.773 55.803 -0.059 0.000 0.840 247 Q CB -0.152 28.543 28.738 -0.073 0.000 0.898 247 Q HN 0.762 nan 8.270 nan 0.000 0.430 248 E N 0.614 120.891 120.200 0.128 0.000 2.072 248 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 248 E C 1.503 178.389 176.600 0.477 0.000 0.985 248 E CA 0.944 57.487 56.400 0.237 0.000 0.801 248 E CB -0.303 29.529 29.700 0.220 0.000 0.750 248 E HN 0.314 nan 8.360 nan 0.000 0.452 249 F N 1.795 122.040 119.950 0.491 0.000 2.126 249 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 249 F C 2.037 177.986 175.800 0.249 0.000 1.096 249 F CA 2.119 60.428 58.000 0.515 0.000 1.255 249 F CB -0.620 38.659 39.000 0.466 0.000 0.997 249 F HN 0.165 nan 8.300 nan 0.000 0.479 250 N N 1.263 119.928 118.700 -0.057 0.000 2.223 250 N HA -0.257 4.482 4.740 -0.001 0.000 0.185 250 N C 1.936 177.289 175.510 -0.262 0.000 1.016 250 N CA 1.720 54.614 53.050 -0.260 0.000 0.863 250 N CB -0.331 37.928 38.487 -0.381 0.000 0.983 250 N HN 0.596 nan 8.380 nan 0.000 0.429 251 K N -0.526 119.753 120.400 -0.201 0.000 2.148 251 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 251 K C 1.457 177.917 176.600 -0.233 0.000 1.050 251 K CA 1.061 57.253 56.287 -0.159 0.000 0.942 251 K CB -0.384 32.033 32.500 -0.137 0.000 0.724 251 K HN 0.064 nan 8.250 nan 0.000 0.446 252 F N 2.181 122.058 119.950 -0.122 0.000 2.187 252 F HA -0.024 4.503 4.527 -0.001 0.000 0.295 252 F C 2.235 177.886 175.800 -0.248 0.000 1.091 252 F CA 1.040 58.945 58.000 -0.159 0.000 1.308 252 F CB -0.725 38.139 39.000 -0.227 0.000 1.030 252 F HN 0.110 nan 8.300 nan 0.000 0.487 253 D N 0.716 120.897 120.400 -0.365 0.000 2.106 253 D HA -0.207 4.432 4.640 -0.001 0.000 0.191 253 D C 2.273 178.601 176.300 0.046 0.000 0.997 253 D CA 1.383 55.226 54.000 -0.263 0.000 0.834 253 D CB -0.286 40.227 40.800 -0.477 0.000 0.956 253 D HN 0.248 nan 8.370 nan 0.000 0.448 254 L N -1.020 120.130 121.223 -0.123 0.000 2.007 254 L HA -0.163 4.176 4.340 -0.001 0.000 0.205 254 L C 1.939 178.668 176.870 -0.235 0.000 1.073 254 L CA 1.127 55.822 54.840 -0.242 0.000 0.744 254 L CB -0.284 41.437 42.059 -0.563 0.000 0.898 254 L HN 0.143 nan 8.230 nan 0.000 0.435 255 Y N -0.783 119.546 120.300 0.048 0.000 2.511 255 Y HA -0.047 4.502 4.550 -0.001 0.000 0.279 255 Y C 2.532 178.482 175.900 0.083 0.000 1.157 255 Y CA 0.877 59.002 58.100 0.042 0.000 1.300 255 Y CB -0.729 37.720 38.460 -0.018 0.000 1.052 255 Y HN 0.279 nan 8.280 nan 0.000 0.529 256 T N -2.790 111.902 114.554 0.231 0.000 3.113 256 T HA 0.041 4.391 4.350 -0.001 0.000 0.256 256 T C 0.598 175.443 174.700 0.241 0.000 1.131 256 T CA -0.187 62.047 62.100 0.224 0.000 1.074 256 T CB -0.257 68.742 68.868 0.218 0.000 0.944 256 T HN 0.039 nan 8.240 nan 0.000 0.516 257 K N 1.120 121.668 120.400 0.247 0.000 2.419 257 K HA 0.393 4.713 4.320 -0.001 0.000 0.282 257 K C -0.806 175.950 176.600 0.261 0.000 1.056 257 K CA -0.332 56.121 56.287 0.276 0.000 1.035 257 K CB 0.128 32.713 32.500 0.142 0.000 0.921 257 K HN 0.298 nan 8.250 nan 0.000 0.472 258 C N 5.117 124.617 119.300 0.334 0.000 3.006 258 C HA 0.276 4.735 4.460 -0.001 0.000 0.359 258 C C -1.854 173.213 174.990 0.129 0.000 1.103 258 C CA -1.692 57.448 59.018 0.205 0.000 1.286 258 C CB 1.517 29.322 27.740 0.110 0.000 1.694 258 C HN 0.641 nan 8.230 nan 0.000 0.511 259 P HA -0.031 nan 4.420 nan 0.000 0.218 259 P C -0.207 176.933 177.300 -0.266 0.000 1.148 259 P CA 1.339 64.408 63.100 -0.052 0.000 0.822 259 P CB 0.056 31.784 31.700 0.047 0.000 0.784 260 D N 0.268 120.573 120.400 -0.158 0.000 2.342 260 D HA 0.124 4.763 4.640 -0.001 0.000 0.260 260 D C 0.386 176.557 176.300 -0.215 0.000 1.278 260 D CA 0.380 54.278 54.000 -0.171 0.000 0.910 260 D CB 0.079 40.825 40.800 -0.089 0.000 1.079 260 D HN 0.075 nan 8.370 nan 0.000 0.496 261 L N 3.793 124.828 121.223 -0.313 0.000 2.399 261 L HA 0.427 4.766 4.340 -0.001 0.000 0.265 261 L C -1.692 175.082 176.870 -0.159 0.000 1.089 261 L CA -1.761 52.872 54.840 -0.345 0.000 0.802 261 L CB 0.212 41.852 42.059 -0.697 0.000 1.180 261 L HN 0.151 nan 8.230 nan 0.000 0.454 262 P HA 0.068 nan 4.420 nan 0.000 0.274 262 P C -1.030 176.241 177.300 -0.048 0.000 1.256 262 P CA -0.453 62.639 63.100 -0.014 0.000 0.795 262 P CB 0.431 32.163 31.700 0.052 0.000 1.038 263 D N 0.738 121.103 120.400 -0.058 0.000 2.517 263 D HA 0.038 4.677 4.640 -0.001 0.000 0.220 263 D C 1.108 177.322 176.300 -0.143 0.000 1.158 263 D CA -0.058 53.899 54.000 -0.072 0.000 0.992 263 D CB 0.081 40.853 40.800 -0.046 0.000 1.058 263 D HN -0.112 nan 8.370 nan 0.000 0.516 264 V N 3.516 123.288 119.914 -0.238 0.000 2.332 264 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 264 V C 2.731 178.616 176.094 -0.349 0.000 1.055 264 V CA 2.675 64.630 62.300 -0.575 0.000 1.038 264 V CB -0.844 30.602 31.823 -0.629 0.000 0.651 264 V HN 0.679 nan 8.190 nan 0.000 0.450 265 E N -0.364 119.740 120.200 -0.160 0.000 2.058 265 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 265 E C 2.267 178.854 176.600 -0.023 0.000 0.997 265 E CA 1.846 58.206 56.400 -0.067 0.000 0.801 265 E CB -1.059 28.620 29.700 -0.035 0.000 0.746 265 E HN 0.642 nan 8.360 nan 0.000 0.450 266 S N 0.165 115.851 115.700 -0.024 0.000 2.374 266 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 266 S C 2.053 176.692 174.600 0.064 0.000 1.037 266 S CA 1.509 59.716 58.200 0.012 0.000 1.024 266 S CB -0.238 62.962 63.200 0.000 0.000 0.861 266 S HN 0.514 nan 8.310 nan 0.000 0.456 267 L N 0.414 121.685 121.223 0.079 0.000 2.375 267 L HA 0.154 4.493 4.340 -0.001 0.000 0.215 267 L C 2.473 179.606 176.870 0.438 0.000 1.108 267 L CA 0.284 55.289 54.840 0.275 0.000 0.830 267 L CB -0.356 41.917 42.059 0.357 0.000 0.959 267 L HN 0.200 nan 8.230 nan 0.000 0.457 268 R N 1.064 121.735 120.500 0.284 0.000 2.096 268 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 268 R C -0.430 176.039 176.300 0.281 0.000 1.139 268 R CA 1.973 58.277 56.100 0.340 0.000 0.952 268 R CB -1.087 29.326 30.300 0.189 0.000 0.854 268 R HN 0.198 nan 8.270 nan 0.000 0.436 269 P HA -0.190 nan 4.420 nan 0.000 0.215 269 P C 0.742 178.106 177.300 0.107 0.000 1.157 269 P CA 1.208 64.383 63.100 0.126 0.000 0.874 269 P CB -0.284 31.477 31.700 0.102 0.000 0.790 270 Y N -0.776 119.538 120.300 0.023 0.000 2.081 270 Y HA -0.288 4.262 4.550 -0.001 0.000 0.280 270 Y C 2.172 177.969 175.900 -0.173 0.000 1.163 270 Y CA 1.728 59.758 58.100 -0.117 0.000 1.135 270 Y CB -1.166 37.148 38.460 -0.244 0.000 0.970 270 Y HN -0.067 nan 8.280 nan 0.000 0.498 271 Y N -0.415 119.929 120.300 0.074 0.000 2.263 271 Y HA -0.186 4.363 4.550 -0.002 0.000 0.292 271 Y C 2.683 178.559 175.900 -0.039 0.000 1.130 271 Y CA 1.460 59.556 58.100 -0.006 0.000 1.179 271 Y CB -0.801 37.734 38.460 0.125 0.000 0.998 271 Y HN 0.166 nan 8.280 nan 0.000 0.532 272 Q N 0.536 120.412 119.800 0.126 0.000 2.112 272 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 272 Q C 2.468 178.453 176.000 -0.024 0.000 0.987 272 Q CA 1.975 57.814 55.803 0.060 0.000 0.858 272 Q CB -0.944 27.837 28.738 0.073 0.000 0.905 272 Q HN 0.460 nan 8.270 nan 0.000 0.420 273 G N 0.290 109.031 108.800 -0.097 0.000 2.446 273 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 273 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 273 G C 1.332 176.136 174.900 -0.160 0.000 1.168 273 G CA 1.021 46.034 45.100 -0.144 0.000 0.771 273 G HN 0.399 nan 8.290 nan 0.000 0.551 274 L N -0.107 120.995 121.223 -0.201 0.000 2.093 274 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 274 L C 2.863 179.773 176.870 0.067 0.000 1.085 274 L CA 0.570 55.386 54.840 -0.040 0.000 0.755 274 L CB -0.456 41.595 42.059 -0.013 0.000 0.904 274 L HN 0.188 nan 8.230 nan 0.000 0.435 275 I N 0.201 120.791 120.570 0.032 0.000 2.208 275 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 275 I C 2.083 178.170 176.117 -0.051 0.000 1.097 275 I CA 1.306 62.613 61.300 0.012 0.000 1.363 275 I CB -0.367 37.648 38.000 0.025 0.000 1.051 275 I HN 0.231 nan 8.210 nan 0.000 0.413 276 D N 0.539 120.901 120.400 -0.063 0.000 2.221 276 D HA -0.210 4.429 4.640 -0.001 0.000 0.204 276 D C 2.090 178.305 176.300 -0.143 0.000 0.982 276 D CA 1.162 55.109 54.000 -0.088 0.000 0.857 276 D CB -0.100 40.655 40.800 -0.075 0.000 0.934 276 D HN 0.332 nan 8.370 nan 0.000 0.475 277 K N -1.100 119.176 120.400 -0.207 0.000 2.166 277 K HA -0.062 4.257 4.320 -0.001 0.000 0.201 277 K C 1.318 177.630 176.600 -0.479 0.000 1.052 277 K CA 0.673 56.725 56.287 -0.392 0.000 0.969 277 K CB 0.170 32.330 32.500 -0.567 0.000 0.761 277 K HN 0.079 nan 8.250 nan 0.000 0.459 278 Y N -0.874 119.362 120.300 -0.106 0.000 2.535 278 Y HA 0.137 4.686 4.550 -0.002 0.000 0.266 278 Y C 0.704 176.428 175.900 -0.295 0.000 1.088 278 Y CA -0.373 57.650 58.100 -0.129 0.000 1.285 278 Y CB 0.937 39.356 38.460 -0.068 0.000 1.166 278 Y HN 0.245 nan 8.280 nan 0.000 0.525 279 C N -1.197 117.945 119.300 -0.265 0.000 3.104 279 C HA 0.435 4.894 4.460 -0.001 0.000 0.206 279 C C -2.828 171.953 174.990 -0.349 0.000 1.429 279 C CA -1.936 56.709 59.018 -0.622 0.000 1.105 279 C CB -0.740 26.058 27.740 -1.571 0.000 1.904 279 C HN -0.015 nan 8.230 nan 0.000 0.626 280 P HA 0.547 nan 4.420 nan 0.000 0.276 280 P C 0.747 178.007 177.300 -0.066 0.000 1.244 280 P CA 1.590 64.625 63.100 -0.108 0.000 0.801 280 P CB 1.084 32.731 31.700 -0.089 0.000 1.006 281 G N 0.667 109.457 108.800 -0.016 0.000 2.725 281 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.220 281 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.220 281 G C -0.653 174.288 174.900 0.068 0.000 1.357 281 G CA -0.571 44.541 45.100 0.020 0.000 0.866 281 G HN 0.642 nan 8.290 nan 0.000 0.548 282 T N 1.333 115.943 114.554 0.094 0.000 2.851 282 T HA 0.518 4.867 4.350 -0.001 0.000 0.298 282 T C 0.270 175.075 174.700 0.175 0.000 0.977 282 T CA -0.033 62.163 62.100 0.160 0.000 1.126 282 T CB 0.808 69.763 68.868 0.146 0.000 0.916 282 T HN 0.546 nan 8.240 nan 0.000 0.529 283 L N 2.235 123.627 121.223 0.282 0.000 2.303 283 L HA 0.538 4.877 4.340 -0.001 0.000 0.266 283 L C 0.474 177.462 176.870 0.197 0.000 1.011 283 L CA -0.670 54.267 54.840 0.163 0.000 0.818 283 L CB 1.755 43.831 42.059 0.029 0.000 1.326 283 L HN 0.551 nan 8.230 nan 0.000 0.435 284 S N 0.486 116.211 115.700 0.041 0.000 2.475 284 S HA 0.560 5.029 4.470 -0.001 0.000 0.281 284 S C -1.021 173.550 174.600 -0.049 0.000 1.198 284 S CA -0.459 57.836 58.200 0.158 0.000 1.063 284 S CB 0.446 63.819 63.200 0.289 0.000 0.972 284 S HN 0.378 nan 8.310 nan 0.000 0.486 285 W N 0.000 121.537 121.300 0.395 0.000 2.388 285 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 285 W CA 0.000 57.715 57.345 0.616 0.000 1.226 285 W CB 0.000 29.848 29.460 0.646 0.000 1.126 285 W HN 0.000 nan 8.180 nan 0.000 0.535