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 1za3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFSIY SYSIHWVRQA PGKGLEWVAS DATA SEQUENCE IPYSGYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRYSSYYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.032 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 3.494 123.333 119.914 -0.125 0.000 2.637 2 V HA 0.186 4.306 4.120 -0.000 0.000 0.296 2 V C 0.057 176.067 176.094 -0.140 0.000 1.046 2 V CA 0.458 62.617 62.300 -0.234 0.000 1.066 2 V CB 0.730 32.027 31.823 -0.877 0.000 0.968 2 V HN 0.619 nan 8.190 nan 0.000 0.483 3 Q N 4.328 124.109 119.800 -0.032 0.000 2.418 3 Q HA 0.723 5.063 4.340 -0.000 0.000 0.282 3 Q C -2.060 173.969 176.000 0.048 0.000 1.044 3 Q CA -1.114 54.701 55.803 0.020 0.000 0.813 3 Q CB 2.266 31.026 28.738 0.037 0.000 1.428 3 Q HN 0.397 nan 8.270 nan 0.000 0.402 4 L N 1.547 122.810 121.223 0.067 0.000 2.316 4 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 4 L C -1.041 175.865 176.870 0.060 0.000 1.006 4 L CA -0.510 54.360 54.840 0.050 0.000 0.836 4 L CB 2.093 44.176 42.059 0.040 0.000 1.221 4 L HN 0.596 nan 8.230 nan 0.000 0.418 5 V N 4.115 124.055 119.914 0.043 0.000 2.294 5 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 5 V C 0.342 176.484 176.094 0.079 0.000 1.027 5 V CA -0.740 61.598 62.300 0.064 0.000 0.823 5 V CB 0.719 32.570 31.823 0.047 0.000 1.030 5 V HN 0.768 nan 8.190 nan 0.000 0.457 6 E N 4.218 124.489 120.200 0.119 0.000 2.280 6 E HA 0.799 5.149 4.350 -0.000 0.000 0.261 6 E C -0.550 176.141 176.600 0.150 0.000 1.088 6 E CA -0.558 55.944 56.400 0.170 0.000 0.915 6 E CB 2.032 31.888 29.700 0.260 0.000 1.141 6 E HN 0.565 nan 8.360 nan 0.000 0.433 7 S N -1.607 114.189 115.700 0.160 0.000 2.595 7 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 7 S C 0.378 175.021 174.600 0.072 0.000 1.145 7 S CA -0.475 57.784 58.200 0.099 0.000 0.825 7 S CB 1.175 64.424 63.200 0.081 0.000 1.107 7 S HN 1.191 nan 8.310 nan 0.000 0.461 8 G N -0.294 108.518 108.800 0.019 0.000 2.231 8 G HA2 0.089 4.049 3.960 -0.000 0.000 0.206 8 G HA3 0.089 4.049 3.960 -0.000 0.000 0.206 8 G C 0.649 175.502 174.900 -0.079 0.000 0.996 8 G CA 0.119 45.199 45.100 -0.033 0.000 0.645 8 G HN 1.617 nan 8.290 nan 0.000 0.498 9 G N -0.030 108.734 108.800 -0.061 0.000 2.664 9 G HA2 0.687 4.647 3.960 -0.000 0.000 0.242 9 G HA3 0.687 4.647 3.960 -0.000 0.000 0.242 9 G C 0.650 175.513 174.900 -0.062 0.000 1.225 9 G CA 1.158 46.211 45.100 -0.079 0.000 0.849 9 G HN 1.767 nan 8.290 nan 0.000 0.581 10 G N -0.786 107.976 108.800 -0.063 0.000 2.343 10 G HA2 0.354 4.313 3.960 -0.000 0.000 0.289 10 G HA3 0.354 4.313 3.960 -0.000 0.000 0.289 10 G C -1.420 173.463 174.900 -0.029 0.000 1.295 10 G CA -0.842 44.231 45.100 -0.045 0.000 0.869 10 G HN 0.882 nan 8.290 nan 0.000 0.522 11 L N 1.075 122.294 121.223 -0.007 0.000 2.331 11 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 11 L C 0.142 177.034 176.870 0.036 0.000 1.106 11 L CA -0.303 54.562 54.840 0.043 0.000 0.824 11 L CB 0.634 42.744 42.059 0.085 0.000 1.142 11 L HN 0.975 nan 8.230 nan 0.000 0.443 12 V N 2.320 122.264 119.914 0.051 0.000 2.971 12 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 12 V C -0.511 175.611 176.094 0.046 0.000 1.130 12 V CA -1.197 61.119 62.300 0.026 0.000 0.964 12 V CB 1.848 33.662 31.823 -0.015 0.000 1.029 12 V HN 0.691 nan 8.190 nan 0.000 0.427 13 Q N 1.871 121.686 119.800 0.026 0.000 2.352 13 Q HA 0.369 4.709 4.340 -0.000 0.000 0.260 13 Q C -2.480 173.528 176.000 0.014 0.000 0.976 13 Q CA -1.613 54.202 55.803 0.020 0.000 0.881 13 Q CB 0.688 29.429 28.738 0.006 0.000 1.235 13 Q HN 0.550 nan 8.270 nan 0.000 0.419 14 P HA -0.078 nan 4.420 nan 0.000 0.264 14 P C 0.429 177.732 177.300 0.005 0.000 1.179 14 P CA 1.105 64.214 63.100 0.015 0.000 0.763 14 P CB 0.278 31.985 31.700 0.012 0.000 0.806 15 G N 1.394 110.198 108.800 0.007 0.000 2.176 15 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.252 15 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.252 15 G C 0.392 175.285 174.900 -0.011 0.000 1.024 15 G CA -0.247 44.853 45.100 -0.000 0.000 0.755 15 G HN 0.901 nan 8.290 nan 0.000 0.507 16 G N -0.657 108.134 108.800 -0.015 0.000 2.495 16 G HA2 0.787 4.746 3.960 -0.000 0.000 0.318 16 G HA3 0.787 4.746 3.960 -0.000 0.000 0.318 16 G C 0.139 175.002 174.900 -0.061 0.000 1.257 16 G CA 0.669 45.749 45.100 -0.033 0.000 0.962 16 G HN 1.466 nan 8.290 nan 0.000 0.483 17 S N 1.276 116.929 115.700 -0.078 0.000 2.600 17 S HA 0.689 5.159 4.470 -0.000 0.000 0.265 17 S C -0.214 174.299 174.600 -0.146 0.000 1.325 17 S CA -0.410 57.719 58.200 -0.119 0.000 1.002 17 S CB 1.016 64.150 63.200 -0.110 0.000 0.921 17 S HN 0.895 nan 8.310 nan 0.000 0.554 18 L N 1.687 122.785 121.223 -0.208 0.000 2.847 18 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 18 L C -0.940 175.751 176.870 -0.297 0.000 0.926 18 L CA -0.291 54.413 54.840 -0.226 0.000 1.010 18 L CB 1.964 43.880 42.059 -0.238 0.000 1.538 18 L HN 1.049 nan 8.230 nan 0.000 0.465 19 R N 3.627 123.983 120.500 -0.241 0.000 2.407 19 R HA 0.741 5.081 4.340 -0.000 0.000 0.303 19 R C -1.501 174.664 176.300 -0.225 0.000 0.981 19 R CA -0.486 55.466 56.100 -0.247 0.000 0.905 19 R CB 1.429 31.616 30.300 -0.187 0.000 1.099 19 R HN 0.480 nan 8.270 nan 0.000 0.459 20 L N 1.858 122.913 121.223 -0.281 0.000 2.334 20 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 20 L C -0.443 176.467 176.870 0.066 0.000 1.020 20 L CA -0.022 54.678 54.840 -0.233 0.000 0.812 20 L CB 1.949 43.626 42.059 -0.637 0.000 1.264 20 L HN 0.689 nan 8.230 nan 0.000 0.439 21 S N 1.013 116.856 115.700 0.239 0.000 2.614 21 S HA 0.495 4.965 4.470 -0.000 0.000 0.288 21 S C -1.330 173.471 174.600 0.335 0.000 1.137 21 S CA -0.520 57.880 58.200 0.334 0.000 0.992 21 S CB 0.997 64.352 63.200 0.258 0.000 1.026 21 S HN 0.709 nan 8.310 nan 0.000 0.486 22 c N 5.777 124.520 118.600 0.237 0.000 2.437 22 c HA 0.813 5.383 4.570 -0.000 0.000 0.307 22 c C 0.277 174.336 174.090 -0.052 0.000 1.093 22 c CA -0.311 56.061 56.329 0.072 0.000 1.463 22 c CB -1.076 41.356 42.510 -0.130 0.000 1.926 22 c HN 0.978 nan 8.230 nan 0.000 0.420 23 A N 4.685 127.489 122.820 -0.028 0.000 2.294 23 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 23 A C 0.356 177.885 177.584 -0.090 0.000 1.359 23 A CA -0.019 51.978 52.037 -0.066 0.000 0.956 23 A CB 0.295 19.282 19.000 -0.021 0.000 1.155 23 A HN 1.468 nan 8.150 nan 0.000 0.544 24 A N 3.110 125.826 122.820 -0.173 0.000 2.289 24 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 24 A C 0.568 177.975 177.584 -0.295 0.000 1.208 24 A CA -0.024 51.853 52.037 -0.267 0.000 0.845 24 A CB 0.116 18.786 19.000 -0.551 0.000 1.125 24 A HN 1.341 nan 8.150 nan 0.000 0.517 25 S N 1.127 116.715 115.700 -0.187 0.000 2.648 25 S HA 0.826 5.296 4.470 -0.000 0.000 0.305 25 S C 0.883 175.439 174.600 -0.074 0.000 1.094 25 S CA -0.124 57.993 58.200 -0.138 0.000 0.983 25 S CB 1.557 64.719 63.200 -0.063 0.000 1.101 25 S HN 2.396 nan 8.310 nan 0.000 0.514 26 G N 0.141 108.920 108.800 -0.036 0.000 2.299 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.237 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.237 26 G C -0.146 174.843 174.900 0.147 0.000 1.027 26 G CA 0.612 45.739 45.100 0.045 0.000 0.619 26 G HN 1.689 nan 8.290 nan 0.000 0.513 27 F N -0.605 119.293 119.950 -0.087 0.000 2.923 27 F HA 0.783 5.310 4.527 -0.000 0.000 0.323 27 F C -0.239 175.582 175.800 0.036 0.000 1.189 27 F CA -0.805 57.180 58.000 -0.024 0.000 0.930 27 F CB 1.017 39.963 39.000 -0.090 0.000 1.414 27 F HN 0.611 nan 8.300 nan 0.000 0.496 28 S N 1.113 116.930 115.700 0.195 0.000 2.577 28 S HA 0.402 4.872 4.470 -0.000 0.000 0.294 28 S C 0.765 175.576 174.600 0.352 0.000 1.161 28 S CA -0.593 57.671 58.200 0.106 0.000 1.143 28 S CB 0.195 63.503 63.200 0.180 0.000 0.991 28 S HN 0.794 nan 8.310 nan 0.000 0.475 29 I N 1.458 122.063 120.570 0.058 0.000 2.292 29 I HA -0.375 3.795 4.170 -0.000 0.000 0.255 29 I C 2.213 178.586 176.117 0.425 0.000 1.078 29 I CA 2.190 63.662 61.300 0.287 0.000 1.365 29 I CB -0.439 37.592 38.000 0.051 0.000 1.049 29 I HN 0.838 nan 8.210 nan 0.000 0.439 30 Y N 2.068 122.521 120.300 0.255 0.000 2.053 30 Y HA -0.366 4.184 4.550 -0.000 0.000 0.277 30 Y C 2.789 178.908 175.900 0.366 0.000 1.159 30 Y CA 2.341 60.592 58.100 0.252 0.000 1.125 30 Y CB -0.418 38.157 38.460 0.191 0.000 0.969 30 Y HN 0.275 nan 8.280 nan 0.000 0.492 31 S N -1.453 114.491 115.700 0.406 0.000 2.561 31 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 31 S C -0.048 174.576 174.600 0.039 0.000 0.977 31 S CA -0.019 58.299 58.200 0.197 0.000 0.926 31 S CB -0.677 62.522 63.200 -0.001 0.000 0.769 31 S HN 0.407 nan 8.310 nan 0.000 0.533 32 Y N 0.989 121.494 120.300 0.342 0.000 2.679 32 Y HA 0.692 5.242 4.550 0.000 0.000 0.331 32 Y C 0.632 176.778 175.900 0.411 0.000 1.183 32 Y CA -1.225 57.075 58.100 0.335 0.000 1.290 32 Y CB 0.858 39.476 38.460 0.264 0.000 1.489 32 Y HN -0.050 nan 8.280 nan 0.000 0.583 33 S N 0.421 116.467 115.700 0.576 0.000 2.532 33 S HA 0.597 5.067 4.470 -0.000 0.000 0.299 33 S C -1.354 173.469 174.600 0.372 0.000 1.105 33 S CA -0.473 57.974 58.200 0.412 0.000 1.018 33 S CB 0.547 64.013 63.200 0.443 0.000 1.021 33 S HN 0.357 nan 8.310 nan 0.000 0.483 34 I N 4.235 124.951 120.570 0.243 0.000 2.355 34 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 34 I C 0.065 176.243 176.117 0.102 0.000 0.999 34 I CA -0.170 61.208 61.300 0.130 0.000 1.163 34 I CB 1.004 39.005 38.000 0.002 0.000 1.316 34 I HN 0.602 nan 8.210 nan 0.000 0.454 35 H N 4.306 123.305 119.070 -0.119 0.000 2.463 35 H HA 0.275 4.831 4.556 -0.000 0.000 0.332 35 H C -1.259 173.912 175.328 -0.263 0.000 1.127 35 H CA -0.675 55.356 56.048 -0.029 0.000 1.238 35 H CB 1.419 31.274 29.762 0.155 0.000 1.478 35 H HN 0.484 nan 8.280 nan 0.000 0.499 36 W N 2.098 123.414 121.300 0.026 0.000 2.469 36 W HA 0.448 5.107 4.660 -0.001 0.000 0.320 36 W C -0.779 175.720 176.519 -0.035 0.000 1.086 36 W CA -0.422 56.933 57.345 0.018 0.000 1.211 36 W CB 1.439 30.920 29.460 0.035 0.000 1.298 36 W HN 0.164 nan 8.180 nan 0.000 0.525 37 V N 4.275 124.389 119.914 0.333 0.000 2.711 37 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 37 V C -0.298 175.964 176.094 0.280 0.000 1.097 37 V CA -1.308 61.164 62.300 0.287 0.000 0.906 37 V CB 1.615 33.671 31.823 0.387 0.000 1.015 37 V HN 0.613 nan 8.190 nan 0.000 0.427 38 R N 3.388 123.907 120.500 0.031 0.000 2.828 38 R HA 0.829 5.169 4.340 -0.000 0.000 0.264 38 R C -0.897 175.355 176.300 -0.081 0.000 1.022 38 R CA -0.919 55.022 56.100 -0.266 0.000 1.021 38 R CB 2.363 32.067 30.300 -0.994 0.000 1.163 38 R HN 0.643 nan 8.270 nan 0.000 0.494 39 Q N 1.588 121.319 119.800 -0.115 0.000 2.650 39 Q HA 0.339 4.679 4.340 -0.000 0.000 0.239 39 Q C -1.297 174.699 176.000 -0.007 0.000 0.893 39 Q CA -0.442 55.365 55.803 0.007 0.000 0.755 39 Q CB 1.892 30.702 28.738 0.121 0.000 1.349 39 Q HN 0.863 nan 8.270 nan 0.000 0.461 40 A N 4.683 127.504 122.820 0.001 0.000 2.555 40 A HA 0.285 4.605 4.320 -0.000 0.000 0.233 40 A C -2.118 175.496 177.584 0.051 0.000 1.060 40 A CA -0.666 51.390 52.037 0.032 0.000 0.759 40 A CB -0.246 18.778 19.000 0.039 0.000 0.995 40 A HN 0.571 nan 8.150 nan 0.000 0.506 41 P HA 0.207 nan 4.420 nan 0.000 0.264 41 P C 0.714 178.056 177.300 0.070 0.000 1.229 41 P CA 1.472 64.614 63.100 0.070 0.000 0.780 41 P CB 0.324 32.076 31.700 0.087 0.000 0.808 42 G N 2.368 111.205 108.800 0.063 0.000 2.131 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.223 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.223 42 G C 0.007 174.938 174.900 0.052 0.000 0.990 42 G CA -0.219 44.915 45.100 0.058 0.000 0.671 42 G HN 0.557 nan 8.290 nan 0.000 0.521 43 K N -0.614 119.818 120.400 0.053 0.000 2.409 43 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 43 K C 0.878 177.512 176.600 0.056 0.000 1.036 43 K CA -0.498 55.819 56.287 0.050 0.000 0.871 43 K CB 1.514 34.043 32.500 0.048 0.000 1.374 43 K HN 0.277 nan 8.250 nan 0.000 0.459 44 G N 0.428 109.261 108.800 0.056 0.000 2.570 44 G HA2 0.384 4.344 3.960 -0.000 0.000 0.276 44 G HA3 0.384 4.344 3.960 -0.000 0.000 0.276 44 G C -0.352 174.602 174.900 0.090 0.000 1.346 44 G CA -0.589 44.551 45.100 0.066 0.000 1.034 44 G HN 0.292 nan 8.290 nan 0.000 0.512 45 L N -0.636 120.657 121.223 0.118 0.000 2.360 45 L HA 0.552 4.891 4.340 -0.000 0.000 0.271 45 L C 0.305 177.281 176.870 0.176 0.000 1.057 45 L CA -0.401 54.544 54.840 0.175 0.000 0.803 45 L CB 1.630 43.833 42.059 0.240 0.000 1.207 45 L HN 0.574 nan 8.230 nan 0.000 0.445 46 E N 0.979 121.289 120.200 0.184 0.000 2.263 46 E HA 0.160 4.510 4.350 -0.000 0.000 0.268 46 E C -1.813 174.929 176.600 0.237 0.000 0.884 46 E CA -0.780 55.730 56.400 0.182 0.000 0.766 46 E CB 1.434 31.188 29.700 0.090 0.000 1.196 46 E HN 0.508 nan 8.360 nan 0.000 0.416 47 W N 5.444 126.825 121.300 0.135 0.000 2.238 47 W HA 0.253 4.913 4.660 -0.000 0.000 0.321 47 W C -0.401 176.189 176.519 0.118 0.000 1.293 47 W CA -0.002 57.434 57.345 0.153 0.000 1.204 47 W CB 1.035 30.586 29.460 0.152 0.000 1.167 47 W HN 0.387 nan 8.180 nan 0.000 0.553 48 V N 4.236 123.669 119.914 -0.801 0.000 2.948 48 V HA 0.531 4.651 4.120 -0.000 0.000 0.234 48 V C 0.633 176.066 176.094 -1.102 0.000 1.205 48 V CA 0.718 62.635 62.300 -0.638 0.000 1.234 48 V CB -0.501 31.227 31.823 -0.159 0.000 1.020 48 V HN 0.723 nan 8.190 nan 0.000 0.491 49 A N -0.061 121.989 122.820 -1.283 0.000 2.586 49 A HA 0.830 5.149 4.320 -0.000 0.000 0.290 49 A C -0.799 176.499 177.584 -0.477 0.000 1.086 49 A CA 0.288 51.786 52.037 -0.898 0.000 0.665 49 A CB 1.698 20.560 19.000 -0.231 0.000 1.279 49 A HN 0.679 nan 8.150 nan 0.000 0.423 50 S N -0.267 115.253 115.700 -0.300 0.000 2.596 50 S HA 0.884 5.353 4.470 -0.000 0.000 0.270 50 S C -0.734 173.676 174.600 -0.317 0.000 1.155 50 S CA -0.084 57.915 58.200 -0.335 0.000 0.827 50 S CB 1.311 64.034 63.200 -0.796 0.000 1.130 50 S HN 2.102 nan 8.310 nan 0.000 0.467 51 I N -0.117 120.332 120.570 -0.202 0.000 3.421 51 I HA 0.618 4.788 4.170 -0.000 0.000 0.319 51 I C -2.673 173.390 176.117 -0.089 0.000 1.258 51 I CA -2.244 58.961 61.300 -0.159 0.000 0.913 51 I CB 2.389 40.343 38.000 -0.078 0.000 1.328 51 I HN 0.612 nan 8.210 nan 0.000 0.480 52 P HA 0.113 nan 4.420 nan 0.000 0.508 52 P C 0.804 177.891 177.300 -0.354 0.000 1.021 52 P CA 0.441 63.431 63.100 -0.183 0.000 2.265 52 P CB 0.379 32.074 31.700 -0.009 0.000 1.196 53 Y N 1.642 121.585 120.300 -0.594 0.000 2.241 53 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 53 Y C 1.710 177.325 175.900 -0.475 0.000 1.166 53 Y CA 1.898 59.466 58.100 -0.886 0.000 1.203 53 Y CB -1.927 35.933 38.460 -1.000 0.000 0.977 53 Y HN -0.028 nan 8.280 nan 0.000 0.529 54 S N -1.951 113.397 115.700 -0.586 0.000 2.666 54 S HA 0.484 4.954 4.470 -0.000 0.000 0.239 54 S C 1.608 176.102 174.600 -0.175 0.000 1.031 54 S CA 0.068 58.085 58.200 -0.305 0.000 1.015 54 S CB 0.238 63.250 63.200 -0.313 0.000 0.981 54 S HN 1.046 nan 8.310 nan 0.000 0.547 55 G N 0.998 109.687 108.800 -0.185 0.000 2.189 55 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 55 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 55 G C -0.121 174.758 174.900 -0.035 0.000 0.975 55 G CA 0.514 45.569 45.100 -0.077 0.000 0.644 55 G HN 0.787 nan 8.290 nan 0.000 0.537 56 Y N 2.888 123.063 120.300 -0.207 0.000 2.377 56 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 56 Y C 0.880 176.684 175.900 -0.161 0.000 1.108 56 Y CA 0.100 58.103 58.100 -0.162 0.000 1.308 56 Y CB 0.845 39.193 38.460 -0.186 0.000 1.216 56 Y HN 0.434 nan 8.280 nan 0.000 0.518 57 T N 1.907 116.081 114.554 -0.633 0.000 2.924 57 T HA 0.858 5.208 4.350 -0.000 0.000 0.291 57 T C -0.811 173.290 174.700 -0.997 0.000 1.045 57 T CA -0.649 61.018 62.100 -0.721 0.000 1.015 57 T CB 1.420 70.039 68.868 -0.415 0.000 1.103 57 T HN 0.753 nan 8.240 nan 0.000 0.496 58 S N 0.296 115.487 115.700 -0.848 0.000 2.550 58 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 58 S C -1.897 172.414 174.600 -0.482 0.000 1.145 58 S CA -1.003 56.901 58.200 -0.493 0.000 0.852 58 S CB 0.871 63.936 63.200 -0.225 0.000 1.119 58 S HN 0.804 nan 8.310 nan 0.000 0.465 59 Y N -0.063 120.298 120.300 0.103 0.000 2.609 59 Y HA 0.795 5.345 4.550 -0.000 0.000 0.342 59 Y C 0.398 176.352 175.900 0.090 0.000 1.058 59 Y CA -1.090 56.964 58.100 -0.076 0.000 1.055 59 Y CB 1.494 39.894 38.460 -0.101 0.000 1.292 59 Y HN 1.055 nan 8.280 nan 0.000 0.476 60 A N 0.393 123.254 122.820 0.067 0.000 2.322 60 A HA 0.284 4.603 4.320 -0.000 0.000 0.269 60 A C 0.317 177.948 177.584 0.078 0.000 1.094 60 A CA -0.391 51.747 52.037 0.167 0.000 0.807 60 A CB 0.131 19.156 19.000 0.041 0.000 1.047 60 A HN 0.849 nan 8.150 nan 0.000 0.487 61 D N 0.766 121.216 120.400 0.083 0.000 2.219 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 61 D C 1.951 178.231 176.300 -0.032 0.000 0.970 61 D CA 1.803 55.820 54.000 0.029 0.000 0.851 61 D CB -0.236 40.588 40.800 0.041 0.000 0.943 61 D HN 0.601 nan 8.370 nan 0.000 0.488 62 S N -0.574 115.099 115.700 -0.045 0.000 2.660 62 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 62 S C 1.369 175.843 174.600 -0.211 0.000 0.966 62 S CA -0.037 58.108 58.200 -0.092 0.000 0.940 62 S CB 0.414 63.577 63.200 -0.062 0.000 0.773 62 S HN 0.089 nan 8.310 nan 0.000 0.535 63 V N -0.654 119.099 119.914 -0.267 0.000 3.363 63 V HA 0.225 4.345 4.120 -0.000 0.000 0.270 63 V C 0.256 176.131 176.094 -0.366 0.000 1.667 63 V CA -0.328 61.657 62.300 -0.524 0.000 1.034 63 V CB 0.360 31.708 31.823 -0.791 0.000 0.857 63 V HN 0.249 nan 8.190 nan 0.000 0.410 64 K N 0.729 121.003 120.400 -0.210 0.000 2.561 64 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 64 K C 1.331 177.816 176.600 -0.192 0.000 0.975 64 K CA 1.234 57.401 56.287 -0.200 0.000 1.024 64 K CB 0.286 32.735 32.500 -0.084 0.000 0.883 64 K HN 0.587 nan 8.250 nan 0.000 0.496 65 G N 2.573 111.234 108.800 -0.233 0.000 2.184 65 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 65 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 65 G C 0.892 175.730 174.900 -0.103 0.000 0.975 65 G CA 0.815 45.825 45.100 -0.150 0.000 0.642 65 G HN 0.717 nan 8.290 nan 0.000 0.536 66 R N -1.762 118.694 120.500 -0.073 0.000 2.320 66 R HA 0.349 4.689 4.340 -0.000 0.000 0.193 66 R C 0.181 176.620 176.300 0.232 0.000 0.885 66 R CA 0.028 56.178 56.100 0.085 0.000 1.085 66 R CB 0.338 30.728 30.300 0.151 0.000 1.253 66 R HN 0.222 nan 8.270 nan 0.000 0.636 67 F N 1.375 121.184 119.950 -0.235 0.000 2.385 67 F HA 0.367 4.894 4.527 0.000 0.000 0.336 67 F C 0.119 175.721 175.800 -0.330 0.000 1.100 67 F CA -0.618 57.249 58.000 -0.222 0.000 1.116 67 F CB 1.731 40.647 39.000 -0.142 0.000 1.166 67 F HN -0.231 nan 8.300 nan 0.000 0.511 68 T N 4.415 118.964 114.554 -0.009 0.000 2.949 68 T HA 0.443 4.793 4.350 -0.000 0.000 0.300 68 T C -0.422 174.382 174.700 0.173 0.000 0.988 68 T CA -0.406 61.726 62.100 0.053 0.000 0.993 68 T CB 1.298 70.152 68.868 -0.023 0.000 0.984 68 T HN 0.459 nan 8.240 nan 0.000 0.442 69 I N 3.340 124.129 120.570 0.364 0.000 2.577 69 I HA 0.700 4.870 4.170 -0.000 0.000 0.300 69 I C 0.121 176.341 176.117 0.172 0.000 0.990 69 I CA 0.115 61.547 61.300 0.219 0.000 1.283 69 I CB 1.034 39.125 38.000 0.153 0.000 1.411 69 I HN 0.891 nan 8.210 nan 0.000 0.515 70 S N 5.037 120.855 115.700 0.196 0.000 2.661 70 S HA 0.918 5.388 4.470 -0.000 0.000 0.268 70 S C -1.230 173.488 174.600 0.197 0.000 1.162 70 S CA -0.552 57.759 58.200 0.185 0.000 0.817 70 S CB 1.733 65.054 63.200 0.202 0.000 1.141 70 S HN 1.036 nan 8.310 nan 0.000 0.477 71 A N 0.401 123.319 122.820 0.164 0.000 2.555 71 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 71 A C -2.180 175.468 177.584 0.107 0.000 1.060 71 A CA -0.443 51.636 52.037 0.070 0.000 0.710 71 A CB 1.656 20.676 19.000 0.033 0.000 1.282 71 A HN 0.802 nan 8.150 nan 0.000 0.399 72 D N 2.051 122.500 120.400 0.081 0.000 2.414 72 D HA 0.426 5.066 4.640 -0.000 0.000 0.232 72 D C 1.481 177.815 176.300 0.056 0.000 1.070 72 D CA 0.493 54.559 54.000 0.111 0.000 0.839 72 D CB 1.414 42.324 40.800 0.185 0.000 1.079 72 D HN 0.548 nan 8.370 nan 0.000 0.521 73 T N 0.140 114.740 114.554 0.077 0.000 2.881 73 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 73 T C 1.812 176.535 174.700 0.037 0.000 1.068 73 T CA 1.357 63.502 62.100 0.074 0.000 1.131 73 T CB -0.055 68.893 68.868 0.133 0.000 0.871 73 T HN 0.253 nan 8.240 nan 0.000 0.479 74 S N 1.403 117.127 115.700 0.041 0.000 2.357 74 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 74 S C 2.031 176.641 174.600 0.017 0.000 1.031 74 S CA 0.844 59.059 58.200 0.026 0.000 0.982 74 S CB -0.344 62.876 63.200 0.033 0.000 0.853 74 S HN 0.539 nan 8.310 nan 0.000 0.458 75 K N 1.199 121.617 120.400 0.030 0.000 2.459 75 K HA 0.156 4.476 4.320 -0.000 0.000 0.193 75 K C 0.592 177.173 176.600 -0.032 0.000 1.030 75 K CA 0.132 56.432 56.287 0.021 0.000 1.026 75 K CB -0.158 32.390 32.500 0.079 0.000 0.809 75 K HN 0.495 nan 8.250 nan 0.000 0.504 76 N N 1.679 120.350 118.700 -0.049 0.000 2.708 76 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 76 N C -1.355 174.057 175.510 -0.162 0.000 1.017 76 N CA 0.865 53.853 53.050 -0.104 0.000 0.742 76 N CB -0.581 37.826 38.487 -0.134 0.000 0.943 76 N HN 0.098 nan 8.380 nan 0.000 0.539 77 T N -0.179 114.261 114.554 -0.190 0.000 2.924 77 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 77 T C -0.079 174.343 174.700 -0.462 0.000 1.045 77 T CA -0.126 61.787 62.100 -0.313 0.000 1.015 77 T CB 2.130 70.788 68.868 -0.349 0.000 1.103 77 T HN 0.374 nan 8.240 nan 0.000 0.496 78 A N 1.221 123.787 122.820 -0.425 0.000 2.350 78 A HA 0.918 5.238 4.320 -0.000 0.000 0.318 78 A C -1.704 175.697 177.584 -0.304 0.000 1.132 78 A CA -0.773 51.072 52.037 -0.319 0.000 0.811 78 A CB 0.986 19.959 19.000 -0.045 0.000 1.313 78 A HN 0.843 nan 8.150 nan 0.000 0.454 79 Y N -1.256 119.215 120.300 0.285 0.000 2.581 79 Y HA 0.647 5.197 4.550 -0.001 0.000 0.345 79 Y C -0.732 175.217 175.900 0.081 0.000 1.036 79 Y CA -0.864 57.347 58.100 0.186 0.000 1.042 79 Y CB 2.455 40.952 38.460 0.062 0.000 1.289 79 Y HN 0.550 nan 8.280 nan 0.000 0.471 80 L N 2.760 123.941 121.223 -0.069 0.000 2.534 80 L HA 0.395 4.735 4.340 -0.000 0.000 0.259 80 L C -1.074 175.524 176.870 -0.453 0.000 1.108 80 L CA -0.379 54.197 54.840 -0.439 0.000 0.905 80 L CB 0.979 42.267 42.059 -1.285 0.000 1.138 80 L HN 0.638 nan 8.230 nan 0.000 0.475 81 Q N 3.284 122.908 119.800 -0.293 0.000 2.373 81 Q HA 0.776 5.116 4.340 -0.000 0.000 0.255 81 Q C -1.574 174.146 176.000 -0.466 0.000 0.980 81 Q CA 0.487 56.102 55.803 -0.315 0.000 0.882 81 Q CB 0.994 29.618 28.738 -0.190 0.000 1.249 81 Q HN 0.705 nan 8.270 nan 0.000 0.438 82 L N 2.610 123.857 121.223 0.040 0.000 2.700 82 L HA 0.438 4.778 4.340 -0.000 0.000 0.255 82 L C -0.853 176.056 176.870 0.065 0.000 0.933 82 L CA -0.662 54.224 54.840 0.077 0.000 0.920 82 L CB 2.015 44.095 42.059 0.034 0.000 1.472 82 L HN 0.625 nan 8.230 nan 0.000 0.426 83 R N 0.250 120.801 120.500 0.085 0.000 2.700 83 R HA 0.690 5.030 4.340 -0.000 0.000 0.253 83 R C 0.820 177.165 176.300 0.074 0.000 1.091 83 R CA 0.195 56.333 56.100 0.062 0.000 1.104 83 R CB 1.243 31.573 30.300 0.049 0.000 1.202 83 R HN 0.738 nan 8.270 nan 0.000 0.532 84 A N 0.989 123.845 122.820 0.060 0.000 1.969 84 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 84 A C 1.636 179.269 177.584 0.081 0.000 1.169 84 A CA 1.588 53.667 52.037 0.070 0.000 0.635 84 A CB -0.571 18.459 19.000 0.050 0.000 0.810 84 A HN 0.859 nan 8.150 nan 0.000 0.445 85 E N -0.012 120.228 120.200 0.068 0.000 2.204 85 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 85 E C 0.311 176.968 176.600 0.094 0.000 0.989 85 E CA 1.272 57.712 56.400 0.066 0.000 0.824 85 E CB -0.546 29.179 29.700 0.042 0.000 0.756 85 E HN 0.452 nan 8.360 nan 0.000 0.477 86 D N 1.528 122.005 120.400 0.129 0.000 2.392 86 D HA -0.020 4.620 4.640 -0.000 0.000 0.228 86 D C -0.020 176.445 176.300 0.275 0.000 1.003 86 D CA 0.598 54.731 54.000 0.222 0.000 0.917 86 D CB -0.219 40.754 40.800 0.289 0.000 0.890 86 D HN 0.098 nan 8.370 nan 0.000 0.532 87 T N 1.137 115.805 114.554 0.191 0.000 2.902 87 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 87 T C 0.299 175.105 174.700 0.178 0.000 1.012 87 T CA 0.116 62.331 62.100 0.193 0.000 1.151 87 T CB 1.016 69.976 68.868 0.154 0.000 0.946 87 T HN 0.188 nan 8.240 nan 0.000 0.542 88 A N 2.846 125.796 122.820 0.218 0.000 2.441 88 A HA 0.537 4.857 4.320 -0.000 0.000 0.295 88 A C -1.263 176.420 177.584 0.165 0.000 0.992 88 A CA -0.828 51.275 52.037 0.110 0.000 0.603 88 A CB 0.534 19.495 19.000 -0.065 0.000 1.385 88 A HN 0.574 nan 8.150 nan 0.000 0.470 89 V N 1.057 120.984 119.914 0.021 0.000 2.465 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 89 V C -1.152 174.884 176.094 -0.097 0.000 1.045 89 V CA -0.022 62.266 62.300 -0.021 0.000 0.938 89 V CB 0.769 32.480 31.823 -0.186 0.000 0.986 89 V HN 0.633 nan 8.190 nan 0.000 0.467 90 Y N 4.567 124.801 120.300 -0.110 0.000 2.353 90 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 90 Y C -0.112 175.835 175.900 0.079 0.000 0.972 90 Y CA -0.913 57.217 58.100 0.051 0.000 1.157 90 Y CB 0.747 39.286 38.460 0.131 0.000 1.157 90 Y HN 0.510 nan 8.280 nan 0.000 0.495 91 Y N 2.163 122.733 120.300 0.450 0.000 2.301 91 Y HA 0.442 4.991 4.550 -0.001 0.000 0.325 91 Y C 0.658 176.680 175.900 0.204 0.000 1.203 91 Y CA -1.437 56.885 58.100 0.369 0.000 1.255 91 Y CB 0.856 39.621 38.460 0.507 0.000 1.232 91 Y HN 0.694 nan 8.280 nan 0.000 0.501 92 c N 0.850 119.456 118.600 0.010 0.000 2.529 92 c HA 0.970 5.540 4.570 -0.000 0.000 0.329 92 c C -0.292 173.545 174.090 -0.422 0.000 1.194 92 c CA -0.713 55.227 56.329 -0.649 0.000 1.779 92 c CB 0.696 42.364 42.510 -1.403 0.000 2.322 92 c HN 0.943 nan 8.230 nan 0.000 0.500 93 S N 1.816 117.214 115.700 -0.505 0.000 2.550 93 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 93 S C -1.195 173.228 174.600 -0.295 0.000 1.145 93 S CA -0.729 57.154 58.200 -0.528 0.000 0.852 93 S CB 1.256 63.784 63.200 -1.119 0.000 1.119 93 S HN 1.192 nan 8.310 nan 0.000 0.465 94 R N 0.973 121.334 120.500 -0.232 0.000 2.312 94 R HA 0.461 4.801 4.340 -0.000 0.000 0.311 94 R C -1.804 174.435 176.300 -0.101 0.000 1.004 94 R CA -0.586 55.426 56.100 -0.148 0.000 0.902 94 R CB 0.713 30.814 30.300 -0.332 0.000 1.073 94 R HN 0.805 nan 8.270 nan 0.000 0.457 95 Y N 2.575 122.809 120.300 -0.110 0.000 2.345 95 Y HA 0.281 4.831 4.550 -0.000 0.000 0.331 95 Y C -0.894 175.065 175.900 0.097 0.000 0.959 95 Y CA -0.368 57.666 58.100 -0.111 0.000 1.204 95 Y CB 1.733 40.006 38.460 -0.312 0.000 1.135 95 Y HN 0.561 nan 8.280 nan 0.000 0.477 96 S N 4.328 119.979 115.700 -0.082 0.000 2.455 96 S HA 0.296 4.766 4.470 -0.000 0.000 0.278 96 S C 0.045 174.692 174.600 0.079 0.000 1.216 96 S CA -0.292 57.965 58.200 0.095 0.000 1.055 96 S CB 0.406 63.596 63.200 -0.017 0.000 0.939 96 S HN 0.784 nan 8.310 nan 0.000 0.494 97 S N 2.268 118.094 115.700 0.209 0.000 2.397 97 S HA 0.321 4.790 4.470 -0.000 0.000 0.261 97 S C 0.537 175.213 174.600 0.127 0.000 1.151 97 S CA -0.541 57.800 58.200 0.235 0.000 1.022 97 S CB -0.128 63.224 63.200 0.254 0.000 1.187 97 S HN 0.822 nan 8.310 nan 0.000 0.473 98 Y N -0.717 119.583 120.300 0.000 0.000 2.498 98 Y HA 0.255 4.805 4.550 -0.000 0.000 0.259 98 Y C 1.911 177.753 175.900 -0.097 0.000 1.086 98 Y CA 0.142 58.218 58.100 -0.041 0.000 1.287 98 Y CB -0.199 38.253 38.460 -0.014 0.000 1.146 98 Y HN 0.657 nan 8.280 nan 0.000 0.523 99 Y N 0.936 121.065 120.300 -0.286 0.000 2.274 99 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 99 Y C 0.346 175.943 175.900 -0.505 0.000 1.145 99 Y CA 1.225 59.060 58.100 -0.441 0.000 1.203 99 Y CB -0.097 37.923 38.460 -0.733 0.000 0.984 99 Y HN 0.020 nan 8.280 nan 0.000 0.533 100 M N 1.611 121.092 119.600 -0.198 0.000 2.111 100 M HA 0.131 4.611 4.480 -0.000 0.000 0.351 100 M C 0.054 176.351 176.300 -0.004 0.000 1.214 100 M CA -0.208 55.012 55.300 -0.135 0.000 1.120 100 M CB 0.818 33.338 32.600 -0.134 0.000 1.443 100 M HN 0.228 nan 8.290 nan 0.000 0.429 101 D N 1.221 121.552 120.400 -0.115 0.000 2.366 101 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 101 D C -0.584 175.558 176.300 -0.263 0.000 1.022 101 D CA 0.685 54.593 54.000 -0.154 0.000 0.868 101 D CB 0.157 40.822 40.800 -0.225 0.000 0.953 101 D HN 0.332 nan 8.370 nan 0.000 0.514 102 Y N -0.644 119.623 120.300 -0.053 0.000 2.346 102 Y HA 0.436 4.985 4.550 -0.000 0.000 0.332 102 Y C -1.148 174.749 175.900 -0.005 0.000 0.985 102 Y CA -1.191 56.904 58.100 -0.009 0.000 1.112 102 Y CB 1.341 39.704 38.460 -0.161 0.000 1.170 102 Y HN -0.211 nan 8.280 nan 0.000 0.447 103 W N 1.912 123.230 121.300 0.030 0.000 2.632 103 W HA 0.685 5.345 4.660 -0.001 0.000 0.328 103 W C 0.472 177.005 176.519 0.024 0.000 1.044 103 W CA -1.098 56.236 57.345 -0.018 0.000 1.225 103 W CB 1.607 30.978 29.460 -0.148 0.000 1.396 103 W HN 0.681 nan 8.180 nan 0.000 0.499 104 G N 1.264 110.212 108.800 0.247 0.000 2.653 104 G HA2 0.272 4.232 3.960 -0.000 0.000 0.265 104 G HA3 0.272 4.232 3.960 -0.000 0.000 0.265 104 G C 0.378 175.476 174.900 0.330 0.000 1.237 104 G CA -0.349 44.891 45.100 0.233 0.000 0.946 104 G HN 0.511 nan 8.290 nan 0.000 0.522 105 Q N -0.839 119.130 119.800 0.281 0.000 2.432 105 Q HA 0.359 4.699 4.340 -0.000 0.000 0.205 105 Q C 1.122 177.363 176.000 0.402 0.000 0.945 105 Q CA 0.256 56.235 55.803 0.294 0.000 0.924 105 Q CB -0.493 28.354 28.738 0.181 0.000 1.016 105 Q HN 1.654 nan 8.270 nan 0.000 0.503 106 G N 0.397 109.434 108.800 0.395 0.000 2.764 106 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 106 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 106 G C -0.303 174.680 174.900 0.139 0.000 1.258 106 G CA -0.280 44.963 45.100 0.238 0.000 0.846 106 G HN 0.659 nan 8.290 nan 0.000 0.596 107 T N -0.318 114.312 114.554 0.126 0.000 2.912 107 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 107 T C 0.243 174.983 174.700 0.067 0.000 1.030 107 T CA -0.854 61.297 62.100 0.084 0.000 1.020 107 T CB 2.406 71.320 68.868 0.076 0.000 1.056 107 T HN 1.092 nan 8.240 nan 0.000 0.480 108 L N 2.299 123.545 121.223 0.038 0.000 2.290 108 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 108 L C -0.955 175.926 176.870 0.019 0.000 1.078 108 L CA -0.687 54.177 54.840 0.040 0.000 0.815 108 L CB 0.836 42.900 42.059 0.009 0.000 1.162 108 L HN 0.570 nan 8.230 nan 0.000 0.435 109 V N 3.754 123.698 119.914 0.050 0.000 2.313 109 V HA 0.274 4.394 4.120 -0.000 0.000 0.278 109 V C 0.173 176.302 176.094 0.059 0.000 1.017 109 V CA -0.461 61.829 62.300 -0.016 0.000 0.823 109 V CB 1.312 33.025 31.823 -0.183 0.000 1.010 109 V HN 0.776 nan 8.190 nan 0.000 0.443 110 T N 5.230 119.809 114.554 0.042 0.000 2.772 110 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 110 T C -0.635 174.137 174.700 0.120 0.000 0.994 110 T CA -0.369 61.786 62.100 0.092 0.000 0.951 110 T CB 0.958 69.862 68.868 0.059 0.000 0.933 110 T HN 0.318 nan 8.240 nan 0.000 0.447 111 V N 5.249 125.244 119.914 0.136 0.000 2.333 111 V HA 0.725 4.845 4.120 -0.000 0.000 0.274 111 V C 0.214 176.397 176.094 0.148 0.000 1.028 111 V CA -0.517 61.855 62.300 0.121 0.000 0.851 111 V CB 0.665 32.544 31.823 0.094 0.000 1.000 111 V HN 0.972 nan 8.190 nan 0.000 0.456 112 S N 2.715 118.513 115.700 0.163 0.000 2.560 112 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 112 S C 0.818 175.443 174.600 0.042 0.000 1.141 112 S CA 0.068 58.340 58.200 0.121 0.000 0.902 112 S CB 1.883 65.221 63.200 0.229 0.000 1.104 112 S HN 0.960 nan 8.310 nan 0.000 0.454 113 S N 2.804 118.480 115.700 -0.040 0.000 2.507 113 S HA 0.207 4.677 4.470 -0.000 0.000 0.235 113 S C 0.992 175.495 174.600 -0.161 0.000 0.988 113 S CA 0.431 58.589 58.200 -0.069 0.000 0.944 113 S CB -0.507 62.656 63.200 -0.063 0.000 0.762 113 S HN 1.319 nan 8.310 nan 0.000 0.526 114 A N 1.629 124.228 122.820 -0.368 0.000 2.520 114 A HA 0.502 4.822 4.320 -0.000 0.000 0.245 114 A C 0.559 177.843 177.584 -0.500 0.000 1.072 114 A CA -0.222 51.422 52.037 -0.655 0.000 0.761 114 A CB 0.084 18.272 19.000 -1.353 0.000 1.004 114 A HN 0.337 nan 8.150 nan 0.000 0.499 115 S N 0.528 116.096 115.700 -0.221 0.000 2.632 115 S HA 0.400 4.869 4.470 -0.000 0.000 0.271 115 S C 0.521 175.222 174.600 0.168 0.000 1.260 115 S CA -0.307 57.900 58.200 0.011 0.000 1.010 115 S CB 0.653 63.861 63.200 0.013 0.000 0.965 115 S HN 0.743 nan 8.310 nan 0.000 0.534 116 T N 3.654 118.366 114.554 0.264 0.000 2.743 116 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 116 T C -0.009 174.852 174.700 0.269 0.000 0.908 116 T CA 0.155 62.465 62.100 0.351 0.000 1.092 116 T CB -0.134 68.862 68.868 0.214 0.000 0.882 116 T HN 0.358 nan 8.240 nan 0.000 0.531 117 K N 2.125 122.735 120.400 0.351 0.000 2.267 117 K HA 0.660 4.980 4.320 -0.000 0.000 0.246 117 K C 0.503 177.312 176.600 0.348 0.000 0.954 117 K CA -0.785 55.665 56.287 0.271 0.000 0.824 117 K CB 1.617 34.244 32.500 0.212 0.000 1.167 117 K HN 0.647 nan 8.250 nan 0.000 0.431 118 G N 2.103 111.051 108.800 0.247 0.000 2.580 118 G HA2 0.396 4.355 3.960 -0.000 0.000 0.278 118 G HA3 0.396 4.355 3.960 -0.000 0.000 0.278 118 G C -2.537 172.422 174.900 0.099 0.000 1.212 118 G CA -1.093 44.137 45.100 0.217 0.000 0.939 118 G HN 0.433 nan 8.290 nan 0.000 0.513 119 P HA 0.352 nan 4.420 nan 0.000 0.287 119 P C -0.462 176.788 177.300 -0.083 0.000 1.270 119 P CA -0.485 62.597 63.100 -0.030 0.000 0.844 119 P CB 1.920 33.519 31.700 -0.169 0.000 1.068 120 S N 0.130 115.760 115.700 -0.118 0.000 2.646 120 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 120 S C -0.320 173.999 174.600 -0.468 0.000 1.222 120 S CA -0.485 57.517 58.200 -0.330 0.000 1.014 120 S CB 0.479 63.433 63.200 -0.410 0.000 0.991 120 S HN 0.226 nan 8.310 nan 0.000 0.533 121 V N 3.553 123.088 119.914 -0.632 0.000 2.447 121 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 121 V C -1.325 174.473 176.094 -0.494 0.000 1.021 121 V CA -0.617 61.413 62.300 -0.449 0.000 0.850 121 V CB 0.583 32.255 31.823 -0.252 0.000 1.005 121 V HN 0.696 nan 8.190 nan 0.000 0.426 122 F N 5.716 125.673 119.950 0.012 0.000 2.458 122 F HA 0.675 5.203 4.527 0.001 0.000 0.330 122 F C -2.129 173.693 175.800 0.037 0.000 1.082 122 F CA -2.922 55.093 58.000 0.024 0.000 0.995 122 F CB 1.853 40.869 39.000 0.028 0.000 1.170 122 F HN 0.256 nan 8.300 nan 0.000 0.478 123 P HA 0.204 nan 4.420 nan 0.000 0.287 123 P C -0.813 176.591 177.300 0.172 0.000 1.294 123 P CA -0.086 63.124 63.100 0.184 0.000 0.776 123 P CB 0.756 32.549 31.700 0.154 0.000 0.889 124 L N 3.141 124.469 121.223 0.175 0.000 2.401 124 L HA 0.328 4.668 4.340 -0.000 0.000 0.283 124 L C 1.153 178.097 176.870 0.123 0.000 1.151 124 L CA -0.579 54.343 54.840 0.136 0.000 0.942 124 L CB -0.072 42.071 42.059 0.141 0.000 1.283 124 L HN 0.365 nan 8.230 nan 0.000 0.442 125 A N 6.323 129.200 122.820 0.096 0.000 2.425 125 A HA 0.551 4.871 4.320 -0.000 0.000 0.249 125 A C -1.975 175.644 177.584 0.059 0.000 1.084 125 A CA -1.021 51.067 52.037 0.085 0.000 0.781 125 A CB -0.187 18.856 19.000 0.071 0.000 1.019 125 A HN 0.426 nan 8.150 nan 0.000 0.490 126 P HA 0.258 nan 4.420 nan 0.000 0.274 126 P C 0.355 177.670 177.300 0.025 0.000 1.246 126 P CA 0.390 63.506 63.100 0.026 0.000 0.795 126 P CB 0.724 32.437 31.700 0.022 0.000 1.006 135 T N -0.627 113.917 114.554 -0.017 0.000 2.916 135 T HA 0.863 5.213 4.350 -0.000 0.000 0.305 135 T C -0.562 174.119 174.700 -0.032 0.000 1.119 135 T CA -0.047 62.035 62.100 -0.030 0.000 1.008 135 T CB 1.956 70.806 68.868 -0.031 0.000 1.129 135 T HN 1.939 nan 8.240 nan 0.000 0.480 136 A N 1.296 124.085 122.820 -0.052 0.000 2.456 136 A HA 0.841 5.161 4.320 -0.000 0.000 0.288 136 A C -0.647 176.882 177.584 -0.092 0.000 1.042 136 A CA -0.761 51.246 52.037 -0.051 0.000 0.738 136 A CB 1.018 20.000 19.000 -0.030 0.000 1.266 136 A HN 1.230 nan 8.150 nan 0.000 0.407 137 A N 1.896 124.671 122.820 -0.074 0.000 2.306 137 A HA 0.869 5.189 4.320 -0.000 0.000 0.314 137 A C -0.305 177.228 177.584 -0.086 0.000 1.164 137 A CA -0.233 51.745 52.037 -0.099 0.000 0.822 137 A CB 0.246 19.217 19.000 -0.049 0.000 1.130 137 A HN 2.106 nan 8.150 nan 0.000 0.496 138 L N -0.401 120.738 121.223 -0.141 0.000 2.502 138 L HA 1.083 5.423 4.340 -0.000 0.000 0.253 138 L C 0.038 176.894 176.870 -0.022 0.000 1.070 138 L CA 0.029 54.834 54.840 -0.060 0.000 0.871 138 L CB 1.348 43.375 42.059 -0.053 0.000 1.487 138 L HN 1.243 nan 8.230 nan 0.000 0.408 139 G N -1.484 107.443 108.800 0.211 0.000 2.500 139 G HA2 0.592 4.552 3.960 -0.000 0.000 0.299 139 G HA3 0.592 4.552 3.960 -0.000 0.000 0.299 139 G C -1.591 173.591 174.900 0.471 0.000 1.242 139 G CA -0.045 45.349 45.100 0.490 0.000 0.859 139 G HN 1.698 nan 8.290 nan 0.000 0.481 140 c N -1.347 117.450 118.600 0.328 0.000 2.985 140 c HA 0.774 5.344 4.570 -0.000 0.000 0.332 140 c C -1.089 173.087 174.090 0.143 0.000 1.164 140 c CA -0.994 55.433 56.329 0.164 0.000 1.347 140 c CB 0.699 43.208 42.510 -0.003 0.000 1.764 140 c HN 1.135 nan 8.230 nan 0.000 0.489 141 L N 3.974 125.296 121.223 0.164 0.000 2.287 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.280 141 L C -0.254 176.714 176.870 0.163 0.000 1.055 141 L CA -0.157 54.794 54.840 0.185 0.000 0.863 141 L CB 0.812 43.014 42.059 0.239 0.000 1.245 141 L HN 0.717 nan 8.230 nan 0.000 0.432 142 V N 5.944 125.923 119.914 0.108 0.000 2.370 142 V HA 0.262 4.382 4.120 -0.000 0.000 0.257 142 V C 0.558 176.773 176.094 0.202 0.000 1.064 142 V CA -0.210 62.133 62.300 0.072 0.000 0.975 142 V CB 0.160 31.981 31.823 -0.003 0.000 1.067 142 V HN 0.664 nan 8.190 nan 0.000 0.485 143 K N 2.651 123.168 120.400 0.194 0.000 2.221 143 K HA 0.370 4.689 4.320 -0.000 0.000 0.243 143 K C -0.605 176.126 176.600 0.218 0.000 0.968 143 K CA -0.739 55.684 56.287 0.227 0.000 0.846 143 K CB 1.129 33.794 32.500 0.274 0.000 1.141 143 K HN 0.639 nan 8.250 nan 0.000 0.434 144 D N 1.610 122.096 120.400 0.144 0.000 3.278 144 D HA -0.237 4.403 4.640 -0.000 0.000 0.233 144 D C -1.270 175.133 176.300 0.172 0.000 1.149 144 D CA 1.238 55.299 54.000 0.101 0.000 0.957 144 D CB -1.325 39.538 40.800 0.104 0.000 0.913 144 D HN 0.497 nan 8.370 nan 0.000 0.409 145 Y N -1.028 119.331 120.300 0.099 0.000 2.544 145 Y HA 0.751 5.301 4.550 0.001 0.000 0.342 145 Y C -1.706 174.387 175.900 0.322 0.000 1.062 145 Y CA -1.646 56.505 58.100 0.085 0.000 1.023 145 Y CB 1.580 39.925 38.460 -0.192 0.000 1.308 145 Y HN 0.012 nan 8.280 nan 0.000 0.457 146 F N 5.151 125.325 119.950 0.372 0.000 2.650 146 F HA 0.747 5.274 4.527 -0.000 0.000 0.310 146 F C -2.890 173.172 175.800 0.437 0.000 1.112 146 F CA -2.036 56.192 58.000 0.381 0.000 0.986 146 F CB 2.600 41.722 39.000 0.204 0.000 1.285 146 F HN 0.436 nan 8.300 nan 0.000 0.440 147 P HA 0.222 nan 4.420 nan 0.000 0.317 147 P C -1.055 176.170 177.300 -0.125 0.000 1.307 147 P CA -0.214 62.375 63.100 -0.853 0.000 0.749 147 P CB 0.972 32.112 31.700 -0.933 0.000 1.377 148 E N -0.017 119.963 120.200 -0.366 0.000 2.349 148 E HA 0.282 4.632 4.350 -0.000 0.000 0.265 148 E C -1.776 174.766 176.600 -0.097 0.000 1.064 148 E CA -1.212 55.051 56.400 -0.228 0.000 0.886 148 E CB 0.158 29.529 29.700 -0.547 0.000 1.036 148 E HN 0.419 nan 8.360 nan 0.000 0.413 149 P HA 0.361 nan 4.420 nan 0.000 0.290 149 P C -1.175 176.171 177.300 0.077 0.000 1.302 149 P CA -0.617 62.494 63.100 0.018 0.000 0.893 149 P CB 1.358 33.050 31.700 -0.014 0.000 1.272 150 V N -0.023 119.866 119.914 -0.042 0.000 2.769 150 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 150 V C -0.065 175.971 176.094 -0.097 0.000 1.061 150 V CA -0.322 61.870 62.300 -0.180 0.000 0.931 150 V CB 2.179 33.606 31.823 -0.660 0.000 1.010 150 V HN 0.931 nan 8.190 nan 0.000 0.433 151 T N 2.048 116.549 114.554 -0.088 0.000 2.888 151 T HA 0.854 5.204 4.350 -0.000 0.000 0.284 151 T C -1.008 173.642 174.700 -0.084 0.000 1.017 151 T CA -0.671 61.394 62.100 -0.060 0.000 1.022 151 T CB 1.706 70.551 68.868 -0.038 0.000 1.013 151 T HN 0.466 nan 8.240 nan 0.000 0.465 152 V N 2.271 122.148 119.914 -0.063 0.000 2.733 152 V HA 0.764 4.883 4.120 -0.000 0.000 0.306 152 V C -0.045 176.007 176.094 -0.071 0.000 1.084 152 V CA -0.821 61.419 62.300 -0.101 0.000 0.905 152 V CB 1.724 33.485 31.823 -0.102 0.000 1.010 152 V HN 1.315 nan 8.190 nan 0.000 0.424 153 S N 2.579 118.208 115.700 -0.119 0.000 2.671 153 S HA 0.842 5.312 4.470 -0.000 0.000 0.299 153 S C -1.721 172.789 174.600 -0.149 0.000 1.116 153 S CA -0.734 57.440 58.200 -0.043 0.000 0.912 153 S CB 2.027 65.227 63.200 0.000 0.000 1.130 153 S HN 0.551 nan 8.310 nan 0.000 0.501 154 W N 0.922 122.235 121.300 0.021 0.000 2.587 154 W HA 0.534 5.194 4.660 -0.000 0.000 0.324 154 W C 0.110 176.658 176.519 0.050 0.000 1.040 154 W CA -0.295 57.074 57.345 0.040 0.000 1.222 154 W CB 0.993 30.476 29.460 0.039 0.000 1.381 154 W HN 0.843 nan 8.180 nan 0.000 0.483 155 N N 1.868 120.740 118.700 0.287 0.000 2.708 155 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 155 N C 0.237 175.809 175.510 0.102 0.000 1.097 155 N CA 1.894 55.051 53.050 0.178 0.000 0.710 155 N CB -1.564 37.039 38.487 0.194 0.000 1.032 155 N HN 0.577 nan 8.380 nan 0.000 0.551 156 S N -4.356 111.385 115.700 0.068 0.000 3.091 156 S HA -0.120 4.350 4.470 -0.000 0.000 0.275 156 S C 1.217 175.843 174.600 0.042 0.000 1.306 156 S CA 1.490 59.711 58.200 0.034 0.000 1.083 156 S CB -1.616 61.599 63.200 0.025 0.000 1.313 156 S HN 1.678 nan 8.310 nan 0.000 0.673 157 G N -0.017 108.825 108.800 0.071 0.000 2.201 157 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 157 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 157 G C 0.822 175.766 174.900 0.072 0.000 0.994 157 G CA 0.876 46.017 45.100 0.068 0.000 0.644 157 G HN 1.717 nan 8.290 nan 0.000 0.508 158 A N -0.463 122.405 122.820 0.079 0.000 2.066 158 A HA 0.570 4.890 4.320 -0.000 0.000 0.218 158 A C 1.163 178.796 177.584 0.081 0.000 1.157 158 A CA 1.108 53.187 52.037 0.069 0.000 0.670 158 A CB 0.075 19.113 19.000 0.063 0.000 0.804 158 A HN 0.835 nan 8.150 nan 0.000 0.453 159 L N 0.869 122.163 121.223 0.118 0.000 2.280 159 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 159 L C 0.943 177.869 176.870 0.094 0.000 1.023 159 L CA 0.330 55.235 54.840 0.107 0.000 0.819 159 L CB 1.789 43.941 42.059 0.155 0.000 1.212 159 L HN 0.473 nan 8.230 nan 0.000 0.420 160 T N -2.299 112.279 114.554 0.040 0.000 3.105 160 T HA 0.095 4.445 4.350 -0.000 0.000 0.257 160 T C 0.762 175.451 174.700 -0.020 0.000 0.949 160 T CA -0.145 61.973 62.100 0.029 0.000 0.959 160 T CB 0.177 69.065 68.868 0.034 0.000 1.205 160 T HN 0.369 nan 8.240 nan 0.000 0.496 161 S N 1.746 117.425 115.700 -0.035 0.000 2.509 161 S HA 0.459 4.928 4.470 -0.000 0.000 0.287 161 S C 1.424 175.947 174.600 -0.129 0.000 1.248 161 S CA 0.562 58.726 58.200 -0.060 0.000 1.089 161 S CB -0.122 63.051 63.200 -0.045 0.000 0.900 161 S HN 1.197 nan 8.310 nan 0.000 0.496 162 G N 2.245 110.951 108.800 -0.156 0.000 2.132 162 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 162 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 162 G C -0.089 174.524 174.900 -0.479 0.000 0.989 162 G CA -0.209 44.718 45.100 -0.288 0.000 0.676 162 G HN 0.700 nan 8.290 nan 0.000 0.522 163 V N 2.676 122.386 119.914 -0.339 0.000 2.347 163 V HA 0.503 4.623 4.120 -0.000 0.000 0.280 163 V C -0.235 175.770 176.094 -0.148 0.000 1.021 163 V CA -1.002 61.150 62.300 -0.246 0.000 0.847 163 V CB 1.218 33.026 31.823 -0.025 0.000 0.990 163 V HN 0.347 nan 8.190 nan 0.000 0.444 164 H N 2.438 121.493 119.070 -0.026 0.000 2.638 164 H HA 0.380 4.936 4.556 -0.000 0.000 0.303 164 H C 0.049 175.351 175.328 -0.043 0.000 1.034 164 H CA -0.695 55.268 56.048 -0.143 0.000 1.225 164 H CB 1.310 30.867 29.762 -0.342 0.000 1.394 164 H HN 0.454 nan 8.280 nan 0.000 0.477 165 T N 5.485 120.100 114.554 0.102 0.000 2.891 165 T HA 0.199 4.549 4.350 -0.000 0.000 0.315 165 T C 0.681 175.444 174.700 0.106 0.000 1.054 165 T CA -0.426 61.769 62.100 0.159 0.000 0.958 165 T CB -0.500 68.446 68.868 0.129 0.000 1.008 165 T HN 0.221 nan 8.240 nan 0.000 0.521 166 F N 3.731 123.759 119.950 0.130 0.000 2.586 166 F HA 0.231 4.758 4.527 -0.000 0.000 0.335 166 F C -1.350 174.505 175.800 0.091 0.000 1.210 166 F CA -1.607 56.453 58.000 0.101 0.000 1.359 166 F CB -0.106 38.955 39.000 0.101 0.000 1.142 166 F HN 0.342 nan 8.300 nan 0.000 0.606 167 P HA 0.214 nan 4.420 nan 0.000 0.272 167 P C -0.986 176.446 177.300 0.219 0.000 1.223 167 P CA -0.401 62.813 63.100 0.190 0.000 0.784 167 P CB 0.535 32.323 31.700 0.148 0.000 0.923 168 A N 1.961 124.897 122.820 0.193 0.000 2.366 168 A HA 0.435 4.754 4.320 -0.000 0.000 0.250 168 A C -0.388 177.330 177.584 0.224 0.000 1.099 168 A CA -0.018 52.157 52.037 0.230 0.000 0.794 168 A CB 0.094 19.229 19.000 0.225 0.000 1.056 168 A HN 0.377 nan 8.150 nan 0.000 0.499 169 V N 1.548 121.594 119.914 0.221 0.000 2.623 169 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 169 V C -0.341 175.787 176.094 0.057 0.000 1.054 169 V CA -0.518 61.864 62.300 0.138 0.000 0.882 169 V CB 1.727 33.594 31.823 0.073 0.000 1.002 169 V HN 0.795 nan 8.190 nan 0.000 0.424 170 L N 5.397 126.610 121.223 -0.017 0.000 2.433 170 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 170 L C 0.603 177.363 176.870 -0.183 0.000 1.120 170 L CA 0.193 54.873 54.840 -0.267 0.000 0.879 170 L CB 0.790 42.718 42.059 -0.219 0.000 1.232 170 L HN 0.806 nan 8.230 nan 0.000 0.454 171 Q N 1.351 121.032 119.800 -0.198 0.000 2.471 171 Q HA 0.003 4.343 4.340 -0.000 0.000 0.223 171 Q C 1.418 177.347 176.000 -0.119 0.000 1.045 171 Q CA 0.341 56.071 55.803 -0.122 0.000 0.956 171 Q CB 0.826 29.504 28.738 -0.100 0.000 1.249 171 Q HN 0.771 nan 8.270 nan 0.000 0.549 172 S N -0.422 115.229 115.700 -0.082 0.000 2.399 172 S HA -0.184 4.285 4.470 -0.000 0.000 0.231 172 S C 1.854 176.402 174.600 -0.086 0.000 1.022 172 S CA 1.418 59.574 58.200 -0.073 0.000 0.983 172 S CB -0.455 62.715 63.200 -0.051 0.000 0.803 172 S HN 0.679 nan 8.310 nan 0.000 0.480 173 S N 0.966 116.612 115.700 -0.090 0.000 2.465 173 S HA 0.195 4.665 4.470 -0.000 0.000 0.241 173 S C 1.818 176.330 174.600 -0.147 0.000 1.000 173 S CA 0.987 59.127 58.200 -0.100 0.000 0.964 173 S CB -1.328 61.824 63.200 -0.080 0.000 0.763 173 S HN 1.722 nan 8.310 nan 0.000 0.512 174 G N 0.408 109.101 108.800 -0.178 0.000 2.141 174 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.242 174 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.242 174 G C -0.118 174.612 174.900 -0.285 0.000 0.982 174 G CA 0.289 45.249 45.100 -0.235 0.000 0.662 174 G HN 0.558 nan 8.290 nan 0.000 0.527 175 L N -0.438 120.641 121.223 -0.239 0.000 2.344 175 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 175 L C 0.736 177.380 176.870 -0.376 0.000 1.035 175 L CA -1.519 53.212 54.840 -0.181 0.000 0.807 175 L CB 0.823 42.834 42.059 -0.080 0.000 1.237 175 L HN 0.059 nan 8.230 nan 0.000 0.442 176 Y N 0.283 120.379 120.300 -0.340 0.000 2.295 176 Y HA 0.460 5.010 4.550 0.000 0.000 0.331 176 Y C 0.650 176.169 175.900 -0.635 0.000 1.311 176 Y CA 0.072 57.813 58.100 -0.597 0.000 1.430 176 Y CB 1.528 39.406 38.460 -0.970 0.000 1.339 176 Y HN 0.521 nan 8.280 nan 0.000 0.552 177 S N 1.167 116.801 115.700 -0.110 0.000 2.556 177 S HA 0.706 5.176 4.470 -0.000 0.000 0.280 177 S C -2.093 172.640 174.600 0.221 0.000 1.141 177 S CA -0.731 57.545 58.200 0.127 0.000 0.883 177 S CB 0.452 63.697 63.200 0.075 0.000 1.103 177 S HN 0.671 nan 8.310 nan 0.000 0.453 178 L N 0.677 122.063 121.223 0.271 0.000 2.568 178 L HA 0.954 5.294 4.340 -0.000 0.000 0.257 178 L C -0.669 176.306 176.870 0.176 0.000 1.024 178 L CA -0.502 54.471 54.840 0.222 0.000 0.854 178 L CB 1.402 43.624 42.059 0.272 0.000 1.460 178 L HN 0.431 nan 8.230 nan 0.000 0.409 179 S N -0.062 115.738 115.700 0.167 0.000 2.568 179 S HA 0.830 5.299 4.470 -0.000 0.000 0.302 179 S C -0.876 173.926 174.600 0.335 0.000 1.082 179 S CA -0.573 57.734 58.200 0.179 0.000 1.009 179 S CB 1.644 64.870 63.200 0.043 0.000 1.069 179 S HN 0.797 nan 8.310 nan 0.000 0.500 180 S N 1.683 117.579 115.700 0.326 0.000 2.733 180 S HA 0.650 5.120 4.470 -0.000 0.000 0.294 180 S C -0.748 174.163 174.600 0.517 0.000 1.149 180 S CA -0.610 57.843 58.200 0.421 0.000 1.034 180 S CB 0.391 63.772 63.200 0.302 0.000 1.015 180 S HN 0.675 nan 8.310 nan 0.000 0.486 181 V N 2.473 122.646 119.914 0.432 0.000 3.019 181 V HA 0.995 5.115 4.120 -0.000 0.000 0.317 181 V C -0.648 175.398 176.094 -0.081 0.000 1.094 181 V CA -0.720 61.716 62.300 0.226 0.000 1.000 181 V CB 1.714 33.660 31.823 0.204 0.000 1.060 181 V HN 0.671 nan 8.190 nan 0.000 0.443 182 V N 2.390 122.074 119.914 -0.383 0.000 2.655 182 V HA 0.593 4.713 4.120 -0.000 0.000 0.301 182 V C 0.034 175.838 176.094 -0.484 0.000 1.082 182 V CA 0.368 62.315 62.300 -0.589 0.000 0.899 182 V CB 2.215 33.413 31.823 -1.043 0.000 1.014 182 V HN 1.341 nan 8.190 nan 0.000 0.429 183 T N 5.008 119.345 114.554 -0.362 0.000 2.870 183 T HA 0.624 4.974 4.350 -0.000 0.000 0.300 183 T C -0.081 174.440 174.700 -0.299 0.000 0.989 183 T CA -0.028 61.911 62.100 -0.267 0.000 1.139 183 T CB 1.105 69.871 68.868 -0.170 0.000 0.920 183 T HN 1.419 nan 8.240 nan 0.000 0.537 184 V N -0.611 119.138 119.914 -0.275 0.000 3.130 184 V HA 0.763 4.882 4.120 -0.000 0.000 0.310 184 V C -3.088 172.938 176.094 -0.113 0.000 1.158 184 V CA -3.348 58.812 62.300 -0.233 0.000 1.029 184 V CB 1.363 32.952 31.823 -0.391 0.000 1.057 184 V HN 0.574 nan 8.190 nan 0.000 0.436 185 P HA 0.174 nan 4.420 nan 0.000 0.266 185 P C 0.781 178.083 177.300 0.003 0.000 1.195 185 P CA 0.403 63.494 63.100 -0.014 0.000 0.768 185 P CB 0.941 32.647 31.700 0.009 0.000 0.838 186 S N 1.603 117.303 115.700 0.000 0.000 2.428 186 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 186 S C 1.741 176.357 174.600 0.025 0.000 1.014 186 S CA 1.439 59.644 58.200 0.009 0.000 0.957 186 S CB -0.550 62.651 63.200 0.002 0.000 0.784 186 S HN 0.608 nan 8.310 nan 0.000 0.499 187 S N 0.849 116.564 115.700 0.024 0.000 2.489 187 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 187 S C 1.781 176.403 174.600 0.037 0.000 0.995 187 S CA 0.981 59.196 58.200 0.025 0.000 0.934 187 S CB -0.416 62.793 63.200 0.016 0.000 0.771 187 S HN 0.579 nan 8.310 nan 0.000 0.522 188 S N 1.564 117.301 115.700 0.061 0.000 2.527 188 S HA 0.210 4.680 4.470 -0.000 0.000 0.222 188 S C 1.680 176.350 174.600 0.116 0.000 0.985 188 S CA 0.030 58.281 58.200 0.086 0.000 0.921 188 S CB -0.789 62.501 63.200 0.150 0.000 0.772 188 S HN 0.504 nan 8.310 nan 0.000 0.529 189 L N 1.234 122.534 121.223 0.129 0.000 2.043 189 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 189 L C 2.907 179.823 176.870 0.078 0.000 1.075 189 L CA 1.552 56.481 54.840 0.148 0.000 0.752 189 L CB -1.118 40.998 42.059 0.095 0.000 0.891 189 L HN 0.565 nan 8.230 nan 0.000 0.432 190 G N -1.482 107.342 108.800 0.039 0.000 2.464 190 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 190 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 190 G C 1.501 176.397 174.900 -0.008 0.000 1.138 190 G CA 1.148 46.258 45.100 0.018 0.000 0.793 190 G HN 0.473 nan 8.290 nan 0.000 0.539 191 T N -3.298 111.239 114.554 -0.029 0.000 2.975 191 T HA 0.275 4.624 4.350 -0.000 0.000 0.261 191 T C 0.692 175.331 174.700 -0.101 0.000 0.984 191 T CA -0.104 61.967 62.100 -0.049 0.000 0.911 191 T CB 0.395 69.244 68.868 -0.032 0.000 1.127 191 T HN 0.176 nan 8.240 nan 0.000 0.514 192 Q N 3.397 123.093 119.800 -0.174 0.000 2.257 192 Q HA 0.489 4.828 4.340 -0.000 0.000 0.255 192 Q C -0.639 175.056 176.000 -0.509 0.000 0.920 192 Q CA -0.239 55.353 55.803 -0.351 0.000 0.927 192 Q CB 1.193 29.657 28.738 -0.456 0.000 1.229 192 Q HN 0.385 nan 8.270 nan 0.000 0.433 193 T N 2.159 116.475 114.554 -0.396 0.000 2.743 193 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 193 T C -0.773 173.785 174.700 -0.238 0.000 0.972 193 T CA -0.474 61.476 62.100 -0.250 0.000 0.967 193 T CB 0.149 68.964 68.868 -0.089 0.000 0.926 193 T HN 0.407 nan 8.240 nan 0.000 0.459 194 Y N 2.878 123.256 120.300 0.130 0.000 2.342 194 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 194 Y C 0.192 176.317 175.900 0.375 0.000 0.965 194 Y CA -1.641 56.605 58.100 0.242 0.000 1.159 194 Y CB 0.841 39.393 38.460 0.154 0.000 1.157 194 Y HN 0.605 nan 8.280 nan 0.000 0.486 195 I N 2.930 123.809 120.570 0.516 0.000 2.608 195 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 195 I C -0.885 175.171 176.117 -0.102 0.000 1.049 195 I CA -0.923 60.496 61.300 0.197 0.000 1.063 195 I CB 1.992 40.047 38.000 0.091 0.000 1.248 195 I HN 0.599 nan 8.210 nan 0.000 0.424 196 c N 4.804 123.142 118.600 -0.437 0.000 2.258 196 c HA 0.474 5.044 4.570 -0.000 0.000 0.321 196 c C -0.323 173.508 174.090 -0.432 0.000 1.168 196 c CA -0.673 55.144 56.329 -0.854 0.000 1.531 196 c CB -1.409 40.502 42.510 -0.999 0.000 2.095 196 c HN 0.813 nan 8.230 nan 0.000 0.449 197 N N 4.339 122.834 118.700 -0.341 0.000 2.645 197 N HA 0.408 5.148 4.740 -0.000 0.000 0.233 197 N C -0.364 175.036 175.510 -0.182 0.000 1.058 197 N CA -0.374 52.559 53.050 -0.195 0.000 0.942 197 N CB 1.219 39.636 38.487 -0.117 0.000 1.210 197 N HN 0.570 nan 8.380 nan 0.000 0.512 198 V N 1.586 121.392 119.914 -0.180 0.000 2.863 198 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 198 V C 0.299 176.321 176.094 -0.121 0.000 1.061 198 V CA -0.652 61.547 62.300 -0.168 0.000 1.024 198 V CB 1.409 33.115 31.823 -0.195 0.000 1.049 198 V HN 0.650 nan 8.190 nan 0.000 0.471 199 N N 0.788 119.422 118.700 -0.109 0.000 2.701 199 N HA 0.191 4.931 4.740 -0.000 0.000 0.258 199 N C -1.383 174.116 175.510 -0.018 0.000 1.262 199 N CA -0.461 52.553 53.050 -0.060 0.000 0.780 199 N CB 0.696 39.152 38.487 -0.051 0.000 1.380 199 N HN 0.809 nan 8.380 nan 0.000 0.548 200 H N 1.797 120.781 119.070 -0.142 0.000 2.690 200 H HA 0.204 4.759 4.556 -0.000 0.000 0.314 200 H C 0.968 176.249 175.328 -0.079 0.000 1.069 200 H CA 0.366 56.333 56.048 -0.135 0.000 1.436 200 H CB 1.199 30.885 29.762 -0.127 0.000 1.462 200 H HN 0.321 nan 8.280 nan 0.000 0.511 201 K N 4.385 124.684 120.400 -0.169 0.000 2.099 201 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 201 K C -0.948 175.510 176.600 -0.236 0.000 1.047 201 K CA 0.358 56.547 56.287 -0.165 0.000 0.963 201 K CB -0.514 31.922 32.500 -0.106 0.000 0.759 201 K HN 0.481 nan 8.250 nan 0.000 0.451 202 P HA -0.087 nan 4.420 nan 0.000 0.220 202 P C 0.930 178.095 177.300 -0.226 0.000 1.148 202 P CA 1.199 64.124 63.100 -0.290 0.000 0.803 202 P CB 0.090 31.596 31.700 -0.323 0.000 0.782 203 S N -2.500 113.028 115.700 -0.287 0.000 2.539 203 S HA 0.145 4.615 4.470 -0.000 0.000 0.221 203 S C 0.898 175.483 174.600 -0.025 0.000 0.987 203 S CA 0.070 58.229 58.200 -0.068 0.000 0.929 203 S CB -0.966 62.297 63.200 0.105 0.000 0.832 203 S HN -0.008 nan 8.310 nan 0.000 0.492 204 N N 0.743 119.410 118.700 -0.056 0.000 2.741 204 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 204 N C -1.029 174.478 175.510 -0.005 0.000 1.115 204 N CA 1.216 54.249 53.050 -0.028 0.000 0.724 204 N CB -1.955 36.520 38.487 -0.019 0.000 1.090 204 N HN 0.527 nan 8.380 nan 0.000 0.558 205 T N 0.980 115.545 114.554 0.019 0.000 2.744 205 T HA 0.289 4.639 4.350 -0.000 0.000 0.291 205 T C 0.175 174.874 174.700 -0.001 0.000 0.957 205 T CA -0.388 61.727 62.100 0.025 0.000 1.002 205 T CB 1.494 70.401 68.868 0.066 0.000 0.919 205 T HN 0.195 nan 8.240 nan 0.000 0.468 206 K N 3.236 123.624 120.400 -0.020 0.000 2.323 206 K HA 0.655 4.975 4.320 -0.000 0.000 0.259 206 K C -1.532 175.037 176.600 -0.051 0.000 0.947 206 K CA -0.636 55.629 56.287 -0.038 0.000 0.819 206 K CB 1.114 33.594 32.500 -0.032 0.000 1.109 206 K HN 0.353 nan 8.250 nan 0.000 0.429 207 V N 3.461 123.331 119.914 -0.074 0.000 2.709 207 V HA 0.362 4.482 4.120 -0.000 0.000 0.308 207 V C -1.275 174.761 176.094 -0.097 0.000 1.062 207 V CA -0.961 61.286 62.300 -0.087 0.000 0.901 207 V CB 2.100 33.854 31.823 -0.115 0.000 1.003 207 V HN 0.818 nan 8.190 nan 0.000 0.425 208 D N 3.503 123.855 120.400 -0.081 0.000 2.481 208 D HA 0.491 5.131 4.640 -0.000 0.000 0.246 208 D C -0.631 175.626 176.300 -0.072 0.000 1.109 208 D CA -0.614 53.337 54.000 -0.082 0.000 0.845 208 D CB 2.602 43.371 40.800 -0.052 0.000 1.160 208 D HN 0.386 nan 8.370 nan 0.000 0.534 209 K N 1.505 121.852 120.400 -0.089 0.000 2.345 209 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 209 K C -0.746 175.850 176.600 -0.007 0.000 0.934 209 K CA -0.772 55.484 56.287 -0.052 0.000 0.801 209 K CB 1.679 34.137 32.500 -0.071 0.000 1.137 209 K HN 0.132 nan 8.250 nan 0.000 0.424 210 K N 2.890 123.310 120.400 0.033 0.000 2.249 210 K HA 0.326 4.645 4.320 -0.000 0.000 0.280 210 K C -1.060 175.611 176.600 0.119 0.000 1.033 210 K CA -0.603 55.733 56.287 0.082 0.000 0.946 210 K CB 0.823 33.361 32.500 0.063 0.000 1.005 210 K HN 0.369 nan 8.250 nan 0.000 0.469 211 V N 5.059 125.089 119.914 0.194 0.000 2.293 211 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 211 V C -0.358 175.847 176.094 0.185 0.000 1.021 211 V CA -0.675 61.751 62.300 0.210 0.000 0.815 211 V CB 0.761 32.770 31.823 0.309 0.000 1.025 211 V HN 0.856 nan 8.190 nan 0.000 0.448 212 E N 5.476 125.753 120.200 0.129 0.000 2.314 212 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 212 E C -2.455 174.204 176.600 0.097 0.000 1.093 212 E CA -1.856 54.606 56.400 0.104 0.000 0.908 212 E CB 0.717 30.462 29.700 0.074 0.000 1.091 212 E HN 0.433 nan 8.360 nan 0.000 0.425 213 P HA 0.114 nan 4.420 nan 0.000 0.276 213 P C -0.461 176.870 177.300 0.052 0.000 1.235 213 P CA 0.033 63.172 63.100 0.064 0.000 0.772 213 P CB 0.414 32.147 31.700 0.055 0.000 0.871 214 K N 0.000 120.428 120.400 0.047 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.310 56.287 0.039 0.000 0.838 214 K CB 0.000 32.521 32.500 0.036 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543