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 1lmw_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRGXcALDKP GVYTRVSHFL PWIRSHTKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 17 I N 1.393 121.963 120.570 0.001 0.000 4.225 17 I HA 0.186 4.356 4.170 -0.000 0.000 0.327 17 I C 1.335 177.447 176.117 -0.008 0.000 1.422 17 I CA 0.164 61.467 61.300 0.005 0.000 1.150 17 I CB 0.918 38.944 38.000 0.043 0.000 1.192 17 I HN 0.729 nan 8.210 nan 0.000 0.440 18 G N 1.187 109.972 108.800 -0.025 0.000 2.792 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.147 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.147 18 G C 0.477 175.346 174.900 -0.052 0.000 1.838 18 G CA 0.749 45.834 45.100 -0.026 0.000 0.980 18 G HN 0.385 nan 8.290 nan 0.000 0.436 19 G N -1.132 107.623 108.800 -0.074 0.000 3.391 19 G HA2 0.430 4.390 3.960 -0.000 0.000 0.257 19 G HA3 0.430 4.390 3.960 -0.000 0.000 0.257 19 G C -0.817 174.048 174.900 -0.059 0.000 3.853 19 G CA -0.088 44.963 45.100 -0.082 0.000 0.453 19 G HN 0.539 nan 8.290 nan 0.000 0.287 20 E N 1.500 121.629 120.200 -0.118 0.000 2.595 20 E HA 0.129 4.479 4.350 -0.000 0.000 0.377 20 E C -0.556 176.032 176.600 -0.021 0.000 1.055 20 E CA -0.600 55.785 56.400 -0.025 0.000 0.722 20 E CB 0.324 30.013 29.700 -0.019 0.000 1.481 20 E HN 0.296 nan 8.360 nan 0.000 0.392 21 F N 1.294 121.233 119.950 -0.018 0.000 2.623 21 F HA 0.074 4.601 4.527 -0.000 0.000 0.383 21 F C 1.617 177.392 175.800 -0.041 0.000 1.077 21 F CA 1.041 59.024 58.000 -0.028 0.000 1.268 21 F CB 0.575 39.563 39.000 -0.020 0.000 1.053 21 F HN 0.257 nan 8.300 nan 0.000 0.571 22 T N -1.190 113.419 114.554 0.091 0.000 2.573 22 T HA 0.846 5.196 4.350 -0.000 0.000 0.259 22 T C -0.117 174.574 174.700 -0.015 0.000 0.886 22 T CA -0.094 62.016 62.100 0.017 0.000 1.110 22 T CB 1.681 70.527 68.868 -0.036 0.000 1.421 22 T HN 0.699 nan 8.240 nan 0.000 0.523 23 T N -1.719 112.797 114.554 -0.062 0.000 2.778 23 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 23 T C 0.294 174.919 174.700 -0.125 0.000 1.144 23 T CA -0.582 61.472 62.100 -0.075 0.000 1.010 23 T CB 0.514 69.354 68.868 -0.048 0.000 1.325 23 T HN 0.654 nan 8.240 nan 0.000 0.515 24 I N -0.139 120.367 120.570 -0.106 0.000 3.492 24 I HA 0.240 4.410 4.170 -0.000 0.000 0.305 24 I C 1.182 177.218 176.117 -0.135 0.000 1.256 24 I CA 0.611 61.839 61.300 -0.121 0.000 1.244 24 I CB -1.584 36.382 38.000 -0.057 0.000 1.001 24 I HN 0.709 nan 8.210 nan 0.000 0.536 25 E N -0.167 119.952 120.200 -0.136 0.000 2.572 25 E HA 0.165 4.515 4.350 -0.000 0.000 0.220 25 E C 1.284 177.785 176.600 -0.165 0.000 0.945 25 E CA -0.091 56.233 56.400 -0.127 0.000 1.070 25 E CB 0.204 29.863 29.700 -0.069 0.000 1.090 25 E HN 0.389 nan 8.360 nan 0.000 0.506 26 N N 0.420 119.006 118.700 -0.190 0.000 2.415 26 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 26 N C 0.355 175.660 175.510 -0.343 0.000 1.048 26 N CA 0.685 53.626 53.050 -0.182 0.000 0.895 26 N CB 0.647 39.068 38.487 -0.110 0.000 1.036 26 N HN 0.016 nan 8.380 nan 0.000 0.449 27 Q N 0.178 119.685 119.800 -0.489 0.000 2.366 27 Q HA 0.226 4.566 4.340 -0.000 0.000 0.356 27 Q C -2.003 173.409 176.000 -0.980 0.000 0.866 27 Q CA -1.198 54.103 55.803 -0.835 0.000 1.109 27 Q CB 1.216 29.746 28.738 -0.347 0.000 1.361 27 Q HN 0.205 nan 8.270 nan 0.000 0.404 28 P HA -0.166 nan 4.420 nan 0.000 0.223 28 P C 0.486 177.678 177.300 -0.180 0.000 1.140 28 P CA 1.317 64.150 63.100 -0.445 0.000 0.783 28 P CB -0.200 31.330 31.700 -0.283 0.000 0.759 29 W N -3.052 118.316 121.300 0.114 0.000 3.114 29 W HA 0.360 5.020 4.660 -0.000 0.000 0.279 29 W C 0.582 177.180 176.519 0.132 0.000 1.277 29 W CA -0.914 56.490 57.345 0.099 0.000 1.630 29 W CB -1.341 28.151 29.460 0.054 0.000 1.087 29 W HN -0.294 nan 8.180 nan 0.000 0.637 30 F N 3.175 123.131 119.950 0.010 0.000 2.543 30 F HA 0.420 4.947 4.527 -0.000 0.000 0.375 30 F C 0.296 176.146 175.800 0.084 0.000 1.075 30 F CA -1.250 56.777 58.000 0.044 0.000 1.225 30 F CB 0.488 39.429 39.000 -0.099 0.000 1.099 30 F HN -0.011 nan 8.300 nan 0.000 0.561 31 A N 5.866 128.940 122.820 0.423 0.000 2.304 31 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 31 A C -0.681 177.245 177.584 0.571 0.000 1.187 31 A CA -0.353 51.939 52.037 0.426 0.000 0.810 31 A CB 0.327 19.452 19.000 0.210 0.000 1.183 31 A HN 1.095 nan 8.150 nan 0.000 0.487 32 A N 3.106 126.308 122.820 0.637 0.000 2.366 32 A HA 0.653 4.973 4.320 -0.000 0.000 0.272 32 A C -0.199 177.620 177.584 0.393 0.000 1.135 32 A CA -0.159 52.287 52.037 0.681 0.000 0.804 32 A CB -0.071 19.265 19.000 0.560 0.000 1.064 32 A HN 0.757 nan 8.150 nan 0.000 0.499 33 I N 2.556 123.295 120.570 0.281 0.000 2.362 33 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 33 I C -1.140 175.000 176.117 0.038 0.000 0.994 33 I CA -0.348 61.044 61.300 0.154 0.000 1.158 33 I CB 1.146 39.261 38.000 0.192 0.000 1.315 33 I HN 0.609 nan 8.210 nan 0.000 0.451 34 Y N 4.742 125.265 120.300 0.372 0.000 2.509 34 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 34 Y C 0.034 176.047 175.900 0.187 0.000 1.038 34 Y CA -0.906 57.372 58.100 0.297 0.000 1.089 34 Y CB 1.807 40.438 38.460 0.285 0.000 1.241 34 Y HN 0.439 nan 8.280 nan 0.000 0.468 35 R N 2.191 122.822 120.500 0.218 0.000 2.534 35 R HA 0.563 4.903 4.340 -0.000 0.000 0.301 35 R C -0.955 175.322 176.300 -0.038 0.000 0.961 35 R CA -0.764 55.226 56.100 -0.183 0.000 0.871 35 R CB 1.096 31.144 30.300 -0.420 0.000 1.170 35 R HN 0.786 nan 8.270 nan 0.000 0.446 36 R N 1.824 122.278 120.500 -0.077 0.000 2.500 36 R HA 0.249 4.589 4.340 -0.000 0.000 0.277 36 R C 0.322 176.596 176.300 -0.043 0.000 1.026 36 R CA 0.005 56.086 56.100 -0.031 0.000 1.058 36 R CB 1.388 31.677 30.300 -0.019 0.000 1.078 36 R HN 1.061 nan 8.270 nan 0.000 0.509 37 S N 0.013 115.703 115.700 -0.017 0.000 2.417 37 S HA -0.229 4.241 4.470 -0.000 0.000 0.586 37 S C 0.140 174.725 174.600 -0.024 0.000 3.447 37 S CA 0.379 58.565 58.200 -0.024 0.000 3.666 37 S CB -0.905 62.285 63.200 -0.017 0.000 0.379 37 S HN 0.936 nan 8.310 nan 0.000 1.729 38 V N -4.241 115.656 119.914 -0.029 0.000 3.098 38 V HA 0.887 5.006 4.120 -0.000 0.000 0.294 38 V C -0.443 175.683 176.094 0.053 0.000 1.351 38 V CA -0.073 62.221 62.300 -0.010 0.000 0.999 38 V CB 1.571 33.324 31.823 -0.117 0.000 1.104 38 V HN 2.136 nan 8.190 nan 0.000 0.438 39 T N 0.866 115.545 114.554 0.208 0.000 2.909 39 T HA 0.640 4.990 4.350 -0.000 0.000 0.299 39 T C -1.162 173.892 174.700 0.590 0.000 1.073 39 T CA -0.514 61.777 62.100 0.318 0.000 0.999 39 T CB 1.772 70.755 68.868 0.192 0.000 1.098 39 T HN 1.461 nan 8.240 nan 0.000 0.477 40 Y N 3.687 124.289 120.300 0.502 0.000 2.393 40 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 40 Y C 0.805 176.881 175.900 0.294 0.000 1.029 40 Y CA -0.417 57.893 58.100 0.351 0.000 1.239 40 Y CB 0.237 38.862 38.460 0.274 0.000 1.170 40 Y HN 0.599 nan 8.280 nan 0.000 0.515 41 V N 4.108 123.880 119.914 -0.238 0.000 2.325 41 V HA -0.031 4.089 4.120 -0.000 0.000 0.229 41 V C 0.591 176.385 176.094 -0.500 0.000 1.062 41 V CA 0.498 62.678 62.300 -0.202 0.000 1.039 41 V CB -0.559 31.290 31.823 0.043 0.000 0.667 41 V HN 0.777 nan 8.190 nan 0.000 0.474 42 c N -1.419 116.855 118.600 -0.543 0.000 3.318 42 c HA 0.777 5.347 4.570 -0.000 0.000 0.329 42 c C 0.987 174.951 174.090 -0.210 0.000 1.449 42 c CA -0.377 55.698 56.329 -0.423 0.000 1.397 42 c CB 0.868 43.185 42.510 -0.322 0.000 1.810 42 c HN 0.703 nan 8.230 nan 0.000 0.449 43 G N -0.332 108.440 108.800 -0.047 0.000 2.546 43 G HA2 0.655 4.615 3.960 -0.000 0.000 0.239 43 G HA3 0.655 4.615 3.960 -0.000 0.000 0.239 43 G C 0.027 174.819 174.900 -0.179 0.000 1.476 43 G CA 0.400 45.480 45.100 -0.033 0.000 1.064 43 G HN 1.511 nan 8.290 nan 0.000 0.561 44 G N -2.966 105.554 108.800 -0.467 0.000 2.342 44 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 44 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 44 G C -1.502 173.250 174.900 -0.246 0.000 1.313 44 G CA 0.122 45.087 45.100 -0.225 0.000 0.830 44 G HN 1.097 nan 8.290 nan 0.000 0.506 45 S N -0.436 115.225 115.700 -0.065 0.000 2.626 45 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 45 S C -0.544 174.094 174.600 0.063 0.000 1.175 45 S CA -0.557 57.659 58.200 0.026 0.000 0.982 45 S CB 1.178 64.374 63.200 -0.007 0.000 1.093 45 S HN 0.663 nan 8.310 nan 0.000 0.472 46 L N 4.070 125.369 121.223 0.126 0.000 2.439 46 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 46 L C 0.334 177.248 176.870 0.073 0.000 1.179 46 L CA 0.018 54.916 54.840 0.096 0.000 0.828 46 L CB 0.647 42.779 42.059 0.121 0.000 1.106 46 L HN 0.737 nan 8.230 nan 0.000 0.467 47 M N 0.715 120.355 119.600 0.068 0.000 2.817 47 M HA 0.112 4.592 4.480 -0.000 0.000 0.228 47 M C 0.658 176.983 176.300 0.042 0.000 1.644 47 M CA 0.513 55.838 55.300 0.042 0.000 1.177 47 M CB -0.273 32.358 32.600 0.052 0.000 1.302 47 M HN 0.677 nan 8.290 nan 0.000 0.565 48 S N -0.467 115.284 115.700 0.085 0.000 2.971 48 S HA 0.572 5.042 4.470 -0.000 0.000 0.320 48 S C -2.389 172.261 174.600 0.083 0.000 1.111 48 S CA -0.959 57.289 58.200 0.081 0.000 0.870 48 S CB 1.390 64.653 63.200 0.104 0.000 1.331 48 S HN -0.123 nan 8.310 nan 0.000 0.635 49 P HA 0.169 nan 4.420 nan 0.000 0.214 49 P C 0.757 178.034 177.300 -0.039 0.000 1.162 49 P CA 1.161 64.284 63.100 0.038 0.000 0.871 49 P CB -0.193 31.538 31.700 0.052 0.000 0.783 50 c N -3.330 115.266 118.600 -0.007 0.000 2.525 50 c HA 0.336 4.906 4.570 -0.000 0.000 0.313 50 c C -0.267 173.592 174.090 -0.384 0.000 1.311 50 c CA -1.024 55.189 56.329 -0.194 0.000 1.725 50 c CB -2.371 40.036 42.510 -0.170 0.000 1.926 50 c HN 0.171 nan 8.230 nan 0.000 0.595 51 W N 0.163 121.372 121.300 -0.150 0.000 2.830 51 W HA 0.622 5.282 4.660 -0.000 0.000 0.335 51 W C -0.515 175.930 176.519 -0.124 0.000 1.043 51 W CA -0.446 56.817 57.345 -0.137 0.000 1.239 51 W CB 1.084 30.477 29.460 -0.113 0.000 1.378 51 W HN -0.143 nan 8.180 nan 0.000 0.456 52 V N 4.581 124.474 119.914 -0.035 0.000 3.093 52 V HA 0.573 4.693 4.120 -0.000 0.000 0.320 52 V C -0.587 175.532 176.094 0.041 0.000 1.093 52 V CA -1.343 60.946 62.300 -0.018 0.000 1.016 52 V CB 2.171 33.945 31.823 -0.081 0.000 1.096 52 V HN 0.434 nan 8.190 nan 0.000 0.452 53 I N 0.805 121.396 120.570 0.035 0.000 2.599 53 I HA 0.464 4.634 4.170 -0.000 0.000 0.285 53 I C -0.261 175.870 176.117 0.023 0.000 1.168 53 I CA 0.428 61.765 61.300 0.061 0.000 1.060 53 I CB 1.717 39.765 38.000 0.080 0.000 1.249 53 I HN 0.693 nan 8.210 nan 0.000 0.442 54 S N 4.575 120.306 115.700 0.051 0.000 3.831 54 S HA 0.900 5.370 4.470 -0.000 0.000 0.222 54 S C -0.328 174.222 174.600 -0.084 0.000 1.036 54 S CA 0.044 58.238 58.200 -0.010 0.000 1.519 54 S CB 1.327 64.561 63.200 0.057 0.000 1.039 54 S HN 0.731 nan 8.310 nan 0.000 0.690 55 A N 0.367 123.053 122.820 -0.223 0.000 2.356 55 A HA 0.576 4.896 4.320 -0.000 0.000 0.323 55 A C 0.903 178.173 177.584 -0.523 0.000 1.119 55 A CA 0.090 51.910 52.037 -0.362 0.000 0.790 55 A CB 0.824 19.560 19.000 -0.440 0.000 1.273 55 A HN 0.779 nan 8.150 nan 0.000 0.452 56 T N -0.991 113.234 114.554 -0.549 0.000 2.857 56 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 56 T C 1.407 175.625 174.700 -0.803 0.000 1.048 56 T CA 1.691 63.426 62.100 -0.608 0.000 1.139 56 T CB -0.689 67.789 68.868 -0.649 0.000 0.874 56 T HN 0.882 nan 8.240 nan 0.000 0.455 57 H N 0.125 118.716 119.070 -0.797 0.000 2.568 57 H HA 0.094 4.650 4.556 -0.000 0.000 0.281 57 H C 1.272 176.399 175.328 -0.335 0.000 1.028 57 H CA 0.637 56.444 56.048 -0.402 0.000 1.199 57 H CB -1.040 28.646 29.762 -0.126 0.000 1.352 57 H HN 0.457 nan 8.280 nan 0.000 0.605 58 c N 0.257 118.275 118.600 -0.970 0.000 2.541 58 c HA 0.163 4.733 4.570 -0.000 0.000 0.284 58 c C 0.960 174.704 174.090 -0.577 0.000 1.341 58 c CA -0.364 55.450 56.329 -0.858 0.000 1.732 58 c CB -0.700 41.031 42.510 -1.298 0.000 2.126 58 c HN 0.302 nan 8.230 nan 0.000 0.505 59 F N 1.983 121.866 119.950 -0.113 0.000 2.368 59 F HA 0.492 5.019 4.527 -0.000 0.000 0.315 59 F C -0.977 174.847 175.800 0.039 0.000 1.145 59 F CA -1.872 56.109 58.000 -0.032 0.000 1.095 59 F CB -0.707 38.164 39.000 -0.214 0.000 1.286 59 F HN 0.068 nan 8.300 nan 0.000 0.530 60 P HA 0.249 nan 4.420 nan 0.000 0.409 60 P C -0.524 176.868 177.300 0.152 0.000 1.396 60 P CA -0.069 63.144 63.100 0.189 0.000 1.697 60 P CB 1.127 32.907 31.700 0.134 0.000 1.767 61 K N 0.860 121.396 120.400 0.227 0.000 2.520 61 K HA 0.225 4.545 4.320 -0.000 0.000 0.256 61 K C 1.223 177.949 176.600 0.210 0.000 1.033 61 K CA -0.392 55.997 56.287 0.170 0.000 1.007 61 K CB 0.616 33.198 32.500 0.137 0.000 1.330 61 K HN -0.054 nan 8.250 nan 0.000 0.507 62 E N 0.473 120.718 120.200 0.076 0.000 4.809 62 E HA -0.296 4.054 4.350 -0.000 0.000 0.177 62 E C 0.339 176.985 176.600 0.076 0.000 0.994 62 E CA 2.191 58.625 56.400 0.058 0.000 1.398 62 E CB -0.614 29.107 29.700 0.034 0.000 1.720 62 E HN 0.695 nan 8.360 nan 0.000 0.335 63 D N -0.593 119.865 120.400 0.097 0.000 2.538 63 D HA 0.011 4.651 4.640 -0.000 0.000 0.234 63 D C -0.465 175.797 176.300 -0.063 0.000 1.191 63 D CA 0.129 54.136 54.000 0.013 0.000 0.828 63 D CB -0.193 40.584 40.800 -0.039 0.000 0.981 63 D HN 0.174 nan 8.370 nan 0.000 0.490 64 Y N 0.012 120.321 120.300 0.015 0.000 2.391 64 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 64 Y C -0.315 175.596 175.900 0.019 0.000 0.965 64 Y CA -1.109 57.009 58.100 0.031 0.000 1.067 64 Y CB 1.913 40.363 38.460 -0.018 0.000 1.199 64 Y HN -0.105 nan 8.280 nan 0.000 0.450 65 I N 3.259 123.952 120.570 0.206 0.000 2.474 65 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 65 I C -1.201 174.989 176.117 0.121 0.000 1.005 65 I CA -0.908 60.449 61.300 0.095 0.000 1.113 65 I CB 2.000 40.010 38.000 0.017 0.000 1.289 65 I HN 0.351 nan 8.210 nan 0.000 0.436 66 V N 7.649 127.573 119.914 0.018 0.000 2.540 66 V HA 0.515 4.634 4.120 -0.000 0.000 0.302 66 V C -1.573 174.546 176.094 0.042 0.000 1.035 66 V CA -0.395 61.962 62.300 0.096 0.000 0.873 66 V CB 1.535 33.432 31.823 0.123 0.000 0.992 66 V HN 0.513 nan 8.190 nan 0.000 0.428 67 Y N 6.370 126.896 120.300 0.377 0.000 2.331 67 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 67 Y C -0.243 175.858 175.900 0.335 0.000 0.992 67 Y CA -0.921 57.384 58.100 0.343 0.000 1.121 67 Y CB 1.809 40.472 38.460 0.339 0.000 1.184 67 Y HN 0.436 nan 8.280 nan 0.000 0.469 68 L N 2.724 124.260 121.223 0.520 0.000 2.325 68 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 68 L C 0.199 177.251 176.870 0.303 0.000 1.004 68 L CA -0.664 54.422 54.840 0.409 0.000 0.823 68 L CB 1.213 43.568 42.059 0.493 0.000 1.236 68 L HN 0.764 nan 8.230 nan 0.000 0.415 69 G N 3.707 112.639 108.800 0.219 0.000 2.756 69 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.272 69 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.272 69 G C -0.165 174.797 174.900 0.104 0.000 1.128 69 G CA -0.060 45.120 45.100 0.133 0.000 1.145 69 G HN 0.681 nan 8.290 nan 0.000 0.545 70 R N -0.027 120.532 120.500 0.097 0.000 2.523 70 R HA 0.515 4.855 4.340 -0.000 0.000 0.278 70 R C 1.079 177.422 176.300 0.071 0.000 1.150 70 R CA 0.051 56.185 56.100 0.058 0.000 0.987 70 R CB 0.798 31.138 30.300 0.068 0.000 1.232 70 R HN 0.547 nan 8.270 nan 0.000 0.424 71 S N 3.005 118.725 115.700 0.033 0.000 2.497 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.221 71 S C 0.523 175.198 174.600 0.125 0.000 1.037 71 S CA -0.329 57.902 58.200 0.051 0.000 0.920 71 S CB 0.324 63.522 63.200 -0.004 0.000 0.800 71 S HN 0.517 nan 8.310 nan 0.000 0.505 72 R N 0.939 121.449 120.500 0.015 0.000 2.312 72 R HA 0.417 4.757 4.340 -0.000 0.000 0.311 72 R C 0.508 176.673 176.300 -0.226 0.000 1.004 72 R CA -0.590 55.472 56.100 -0.063 0.000 0.902 72 R CB 1.342 31.595 30.300 -0.077 0.000 1.073 72 R HN 0.124 nan 8.270 nan 0.000 0.457 73 L N 3.471 124.469 121.223 -0.375 0.000 1.910 73 L HA -0.208 4.132 4.340 -0.000 0.000 0.221 73 L C 0.833 177.524 176.870 -0.300 0.000 1.084 73 L CA 2.057 56.536 54.840 -0.602 0.000 0.779 73 L CB -0.482 41.250 42.059 -0.545 0.000 0.888 73 L HN 0.703 nan 8.230 nan 0.000 0.432 74 N N -0.135 118.445 118.700 -0.200 0.000 2.802 74 N HA 0.188 4.928 4.740 -0.000 0.000 0.288 74 N C -1.144 174.271 175.510 -0.159 0.000 1.268 74 N CA 0.435 53.388 53.050 -0.161 0.000 1.035 74 N CB -0.422 38.002 38.487 -0.105 0.000 1.353 74 N HN 0.391 nan 8.380 nan 0.000 0.522 75 S N -1.232 114.357 115.700 -0.184 0.000 2.570 75 S HA 0.286 4.756 4.470 -0.000 0.000 0.286 75 S C -1.182 173.307 174.600 -0.186 0.000 1.143 75 S CA -1.125 56.978 58.200 -0.162 0.000 0.921 75 S CB 0.417 63.546 63.200 -0.118 0.000 1.108 75 S HN 0.049 nan 8.310 nan 0.000 0.456 76 N N 2.199 120.785 118.700 -0.189 0.000 2.365 76 N HA 0.148 4.888 4.740 -0.000 0.000 0.265 76 N C -0.507 174.924 175.510 -0.132 0.000 1.288 76 N CA 0.652 53.585 53.050 -0.194 0.000 0.869 76 N CB 0.432 38.829 38.487 -0.149 0.000 1.071 76 N HN 0.669 nan 8.380 nan 0.000 0.480 77 T N 3.576 118.054 114.554 -0.126 0.000 2.762 77 T HA 0.138 4.488 4.350 -0.000 0.000 0.303 77 T C -0.162 174.508 174.700 -0.050 0.000 0.977 77 T CA -0.726 61.331 62.100 -0.072 0.000 0.961 77 T CB 0.261 69.098 68.868 -0.051 0.000 0.944 77 T HN 0.318 nan 8.240 nan 0.000 0.481 78 Q N 1.534 121.310 119.800 -0.041 0.000 2.348 78 Q HA 0.350 4.690 4.340 -0.000 0.000 0.331 78 Q C 1.193 177.187 176.000 -0.010 0.000 1.099 78 Q CA 0.728 56.515 55.803 -0.026 0.000 1.021 78 Q CB -0.401 28.323 28.738 -0.022 0.000 1.166 78 Q HN 0.890 nan 8.270 nan 0.000 0.393 79 G N 0.947 109.746 108.800 -0.001 0.000 2.368 79 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.290 79 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.290 79 G C -0.642 174.276 174.900 0.030 0.000 1.098 79 G CA 0.142 45.250 45.100 0.013 0.000 1.073 79 G HN 0.853 nan 8.290 nan 0.000 0.511 80 E N -0.938 119.284 120.200 0.036 0.000 2.317 80 E HA 0.806 5.156 4.350 -0.000 0.000 0.270 80 E C -0.932 175.718 176.600 0.083 0.000 0.885 80 E CA -1.615 54.833 56.400 0.081 0.000 0.760 80 E CB 1.642 31.380 29.700 0.062 0.000 1.227 80 E HN 0.053 nan 8.360 nan 0.000 0.434 81 M N 2.558 122.220 119.600 0.103 0.000 2.181 81 M HA 0.291 4.771 4.480 -0.000 0.000 0.323 81 M C -0.863 175.242 176.300 -0.325 0.000 1.004 81 M CA -0.832 54.383 55.300 -0.140 0.000 0.941 81 M CB 1.668 34.124 32.600 -0.240 0.000 1.579 81 M HN 0.566 nan 8.290 nan 0.000 0.427 82 K N 3.496 123.664 120.400 -0.386 0.000 2.234 82 K HA 0.541 4.861 4.320 -0.000 0.000 0.282 82 K C -1.564 174.629 176.600 -0.678 0.000 1.039 82 K CA 0.040 56.044 56.287 -0.471 0.000 0.928 82 K CB 0.607 32.980 32.500 -0.212 0.000 1.039 82 K HN 0.517 nan 8.250 nan 0.000 0.470 83 F N 1.274 121.122 119.950 -0.170 0.000 2.611 83 F HA 0.345 4.872 4.527 -0.000 0.000 0.324 83 F C 0.100 175.836 175.800 -0.106 0.000 1.061 83 F CA -1.005 56.931 58.000 -0.106 0.000 0.954 83 F CB 1.496 40.445 39.000 -0.085 0.000 1.301 83 F HN 0.362 nan 8.300 nan 0.000 0.482 84 E N 0.906 121.199 120.200 0.154 0.000 2.191 84 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 84 E C -0.924 175.675 176.600 -0.001 0.000 0.972 84 E CA -0.610 55.819 56.400 0.048 0.000 0.804 84 E CB 2.284 31.998 29.700 0.024 0.000 1.110 84 E HN 0.243 nan 8.360 nan 0.000 0.394 85 V N 3.134 123.022 119.914 -0.043 0.000 2.267 85 V HA -0.002 4.118 4.120 -0.000 0.000 0.254 85 V C 1.333 177.338 176.094 -0.148 0.000 1.144 85 V CA -0.070 62.144 62.300 -0.142 0.000 0.992 85 V CB 0.289 32.002 31.823 -0.183 0.000 1.199 85 V HN 0.636 nan 8.190 nan 0.000 0.493 86 E N 3.845 123.949 120.200 -0.161 0.000 2.472 86 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 86 E C 0.552 177.054 176.600 -0.163 0.000 1.046 86 E CA 0.803 57.121 56.400 -0.137 0.000 0.871 86 E CB -0.061 29.562 29.700 -0.128 0.000 0.806 86 E HN 0.819 nan 8.360 nan 0.000 0.533 87 N N -0.963 117.596 118.700 -0.235 0.000 3.127 87 N HA 0.132 4.872 4.740 -0.000 0.000 0.239 87 N C -2.199 173.138 175.510 -0.287 0.000 1.200 87 N CA -0.336 52.578 53.050 -0.226 0.000 0.924 87 N CB 0.480 38.824 38.487 -0.238 0.000 1.583 87 N HN 0.050 nan 8.380 nan 0.000 0.645 88 L N 4.822 125.904 121.223 -0.234 0.000 2.335 88 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 88 L C -1.208 175.566 176.870 -0.160 0.000 1.037 88 L CA -0.657 54.011 54.840 -0.287 0.000 0.895 88 L CB 0.453 42.254 42.059 -0.429 0.000 1.266 88 L HN 0.549 nan 8.230 nan 0.000 0.439 89 I N 4.198 124.711 120.570 -0.094 0.000 2.359 89 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 89 I C -0.694 175.484 176.117 0.102 0.000 0.987 89 I CA -0.102 61.197 61.300 -0.002 0.000 1.225 89 I CB 1.027 39.011 38.000 -0.027 0.000 1.366 89 I HN 0.492 nan 8.210 nan 0.000 0.466 90 L N 6.366 127.691 121.223 0.170 0.000 2.585 90 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 90 L C -0.390 176.721 176.870 0.401 0.000 1.085 90 L CA -0.822 54.175 54.840 0.261 0.000 0.913 90 L CB -0.128 42.041 42.059 0.183 0.000 1.638 90 L HN 0.451 nan 8.230 nan 0.000 0.531 91 H N 0.780 119.899 119.070 0.082 0.000 2.705 91 H HA 0.191 4.747 4.556 -0.000 0.000 0.291 91 H C 0.316 175.673 175.328 0.049 0.000 1.085 91 H CA -0.807 55.185 56.048 -0.092 0.000 1.357 91 H CB 0.782 30.293 29.762 -0.419 0.000 1.419 91 H HN 0.471 nan 8.280 nan 0.000 0.462 92 K N 2.350 122.747 120.400 -0.004 0.000 2.675 92 K HA -0.097 4.223 4.320 -0.000 0.000 0.194 92 K C -0.547 175.953 176.600 -0.167 0.000 1.029 92 K CA 1.083 57.347 56.287 -0.037 0.000 0.980 92 K CB 0.291 32.830 32.500 0.064 0.000 0.803 92 K HN 0.394 nan 8.250 nan 0.000 0.493 93 D N -0.303 119.901 120.400 -0.326 0.000 2.538 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.241 93 D C -0.774 175.496 176.300 -0.050 0.000 1.297 93 D CA -0.418 53.454 54.000 -0.213 0.000 0.804 93 D CB 0.084 40.705 40.800 -0.297 0.000 1.122 93 D HN 0.179 nan 8.370 nan 0.000 0.519 94 Y N 2.118 122.380 120.300 -0.063 0.000 2.610 94 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 94 Y C -0.211 175.714 175.900 0.041 0.000 1.201 94 Y CA 0.248 58.373 58.100 0.042 0.000 1.465 94 Y CB 0.495 38.996 38.460 0.069 0.000 1.283 94 Y HN -0.286 nan 8.280 nan 0.000 0.563 95 S N 2.568 117.843 115.700 -0.710 0.000 2.567 95 S HA 0.877 5.347 4.470 -0.000 0.000 0.270 95 S C -1.365 172.869 174.600 -0.611 0.000 1.152 95 S CA -0.307 57.511 58.200 -0.637 0.000 0.835 95 S CB 1.352 64.414 63.200 -0.230 0.000 1.115 95 S HN 1.044 nan 8.310 nan 0.000 0.459 96 A N 0.670 123.154 122.820 -0.561 0.000 2.533 96 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 96 A C 0.727 178.038 177.584 -0.456 0.000 1.228 96 A CA -0.660 50.987 52.037 -0.650 0.000 0.689 96 A CB -0.181 18.134 19.000 -1.142 0.000 1.303 96 A HN 0.912 nan 8.150 nan 0.000 0.444 97 L N -0.809 120.200 121.223 -0.357 0.000 2.425 97 L HA -0.377 3.963 4.340 -0.000 0.000 0.231 97 L C 1.468 177.798 176.870 -0.900 0.000 1.140 97 L CA 2.292 56.844 54.840 -0.481 0.000 0.856 97 L CB -0.488 41.298 42.059 -0.455 0.000 0.960 97 L HN 1.052 nan 8.230 nan 0.000 0.446 98 A N -1.799 120.323 122.820 -1.164 0.000 2.242 98 A HA 0.551 4.871 4.320 -0.000 0.000 0.304 98 A C -0.577 176.313 177.584 -1.158 0.000 1.100 98 A CA -0.275 50.725 52.037 -1.729 0.000 0.860 98 A CB 0.479 18.618 19.000 -1.436 0.000 1.168 98 A HN 0.484 nan 8.150 nan 0.000 0.503 99 H N 0.364 118.817 119.070 -1.027 0.000 2.877 99 H HA 0.320 4.876 4.556 -0.000 0.000 0.347 99 H C -1.322 173.805 175.328 -0.335 0.000 1.042 99 H CA -0.500 55.281 56.048 -0.446 0.000 1.276 99 H CB 1.403 31.189 29.762 0.039 0.000 1.681 99 H HN 0.750 nan 8.280 nan 0.000 0.521 100 H N 2.567 121.759 119.070 0.203 0.000 2.466 100 H HA 0.166 4.722 4.556 -0.000 0.000 0.338 100 H C 0.510 176.039 175.328 0.334 0.000 1.091 100 H CA -0.600 55.585 56.048 0.228 0.000 1.207 100 H CB 1.538 31.354 29.762 0.091 0.000 1.466 100 H HN 0.741 nan 8.280 nan 0.000 0.493 101 N N 1.479 120.447 118.700 0.446 0.000 2.818 101 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 101 N C -0.837 174.787 175.510 0.190 0.000 1.108 101 N CA 0.412 53.705 53.050 0.404 0.000 0.745 101 N CB -0.660 38.139 38.487 0.521 0.000 1.104 101 N HN 0.657 nan 8.380 nan 0.000 0.557 102 D N 1.190 121.653 120.400 0.106 0.000 2.385 102 D HA 0.317 4.957 4.640 -0.000 0.000 0.260 102 D C 0.253 176.396 176.300 -0.262 0.000 1.326 102 D CA 0.644 54.577 54.000 -0.112 0.000 1.023 102 D CB -0.083 40.718 40.800 0.001 0.000 1.083 102 D HN 0.385 nan 8.370 nan 0.000 0.517 103 I N 1.296 121.694 120.570 -0.288 0.000 2.731 103 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 103 I C -1.838 174.234 176.117 -0.074 0.000 1.421 103 I CA -0.254 60.888 61.300 -0.263 0.000 1.071 103 I CB 1.114 38.805 38.000 -0.516 0.000 1.375 103 I HN 0.247 nan 8.210 nan 0.000 0.425 104 A N 7.042 129.947 122.820 0.141 0.000 2.532 104 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 104 A C -2.037 175.715 177.584 0.280 0.000 1.143 104 A CA -0.642 51.585 52.037 0.316 0.000 0.728 104 A CB 1.880 21.040 19.000 0.268 0.000 1.317 104 A HN 0.620 nan 8.150 nan 0.000 0.414 105 L N 0.395 121.748 121.223 0.217 0.000 2.408 105 L HA 0.566 4.906 4.340 -0.000 0.000 0.268 105 L C -1.597 175.237 176.870 -0.060 0.000 0.986 105 L CA -0.583 54.356 54.840 0.164 0.000 0.820 105 L CB 1.992 44.264 42.059 0.355 0.000 1.303 105 L HN 0.558 nan 8.230 nan 0.000 0.411 106 L N 3.700 124.800 121.223 -0.204 0.000 2.333 106 L HA 0.487 4.827 4.340 -0.000 0.000 0.280 106 L C -0.185 176.282 176.870 -0.672 0.000 1.004 106 L CA -0.291 54.296 54.840 -0.423 0.000 0.820 106 L CB 1.547 43.376 42.059 -0.382 0.000 1.247 106 L HN 0.395 nan 8.230 nan 0.000 0.416 107 K N 5.294 125.152 120.400 -0.903 0.000 2.240 107 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 107 K C -0.660 175.566 176.600 -0.624 0.000 1.018 107 K CA -0.473 55.115 56.287 -1.164 0.000 0.874 107 K CB 0.927 32.646 32.500 -1.302 0.000 1.098 107 K HN 0.752 nan 8.250 nan 0.000 0.458 108 I N 0.969 121.208 120.570 -0.551 0.000 2.577 108 I HA 0.609 4.779 4.170 -0.000 0.000 0.305 108 I C -0.770 175.203 176.117 -0.240 0.000 0.986 108 I CA -0.999 60.072 61.300 -0.381 0.000 1.189 108 I CB 1.765 39.406 38.000 -0.599 0.000 1.355 108 I HN 0.697 nan 8.210 nan 0.000 0.476 109 R N 3.654 124.142 120.500 -0.020 0.000 2.799 109 R HA 0.475 4.815 4.340 -0.000 0.000 0.270 109 R C -0.670 175.787 176.300 0.261 0.000 1.010 109 R CA -0.851 55.301 56.100 0.086 0.000 0.916 109 R CB 1.873 32.178 30.300 0.009 0.000 1.228 109 R HN 0.977 nan 8.270 nan 0.000 0.469 110 R N 0.207 120.748 120.500 0.068 0.000 2.390 110 R HA -0.204 4.136 4.340 -0.000 0.000 0.304 110 R C -0.446 175.932 176.300 0.130 0.000 0.981 110 R CA 0.517 56.665 56.100 0.079 0.000 1.060 110 R CB -1.046 29.296 30.300 0.070 0.000 0.843 110 R HN 0.489 nan 8.270 nan 0.000 0.431 111 c N -0.118 118.545 118.600 0.106 0.000 2.605 111 c HA 0.597 5.167 4.570 -0.000 0.000 0.340 111 c C 1.197 175.400 174.090 0.188 0.000 2.213 111 c CA 0.023 56.411 56.329 0.099 0.000 1.873 111 c CB 0.407 42.937 42.510 0.033 0.000 1.927 111 c HN 0.914 nan 8.230 nan 0.000 0.483 112 A N 0.525 123.405 122.820 0.100 0.000 2.445 112 A HA 0.300 4.620 4.320 -0.000 0.000 0.242 112 A C 0.127 177.803 177.584 0.153 0.000 1.075 112 A CA 0.274 52.425 52.037 0.190 0.000 0.777 112 A CB 0.104 19.150 19.000 0.076 0.000 1.013 112 A HN 0.799 nan 8.150 nan 0.000 0.493 113 Q N 1.118 121.017 119.800 0.166 0.000 2.715 113 Q HA 0.223 4.563 4.340 -0.000 0.000 0.399 113 Q C -2.401 173.663 176.000 0.106 0.000 1.017 113 Q CA -1.649 54.222 55.803 0.113 0.000 1.077 113 Q CB -0.062 28.735 28.738 0.099 0.000 1.350 113 Q HN 0.476 nan 8.270 nan 0.000 0.421 114 P HA -0.141 nan 4.420 nan 0.000 0.255 114 P C -0.565 176.788 177.300 0.088 0.000 1.123 114 P CA 1.206 64.368 63.100 0.103 0.000 0.766 114 P CB 0.438 32.195 31.700 0.095 0.000 0.705 115 S N 1.711 117.464 115.700 0.089 0.000 2.705 115 S HA 0.350 4.820 4.470 -0.000 0.000 0.280 115 S C 1.029 175.670 174.600 0.068 0.000 1.174 115 S CA -0.955 57.288 58.200 0.072 0.000 0.823 115 S CB 1.449 64.686 63.200 0.062 0.000 1.162 115 S HN 0.449 nan 8.310 nan 0.000 0.487 116 R N 0.557 121.088 120.500 0.052 0.000 2.265 116 R HA -0.299 4.041 4.340 -0.000 0.000 0.256 116 R C 1.855 178.173 176.300 0.030 0.000 1.120 116 R CA 3.076 59.200 56.100 0.039 0.000 0.956 116 R CB -1.145 29.170 30.300 0.025 0.000 0.925 116 R HN 0.851 nan 8.270 nan 0.000 0.448 117 T N -1.338 113.236 114.554 0.032 0.000 2.866 117 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 117 T C 1.371 176.104 174.700 0.054 0.000 1.033 117 T CA 0.375 62.487 62.100 0.020 0.000 1.145 117 T CB -0.126 68.759 68.868 0.028 0.000 0.866 117 T HN 0.147 nan 8.240 nan 0.000 0.434 118 I N 2.754 123.380 120.570 0.093 0.000 2.577 118 I HA 0.225 4.395 4.170 -0.000 0.000 0.299 118 I C 0.066 176.267 176.117 0.139 0.000 1.157 118 I CA 0.051 61.431 61.300 0.134 0.000 1.418 118 I CB -0.252 37.840 38.000 0.153 0.000 1.467 118 I HN 0.266 nan 8.210 nan 0.000 0.624 119 Q N 4.418 124.321 119.800 0.171 0.000 2.484 119 Q HA 0.525 4.865 4.340 -0.000 0.000 0.285 119 Q C -0.430 175.753 176.000 0.306 0.000 1.097 119 Q CA -0.686 55.254 55.803 0.227 0.000 0.802 119 Q CB 2.127 31.025 28.738 0.267 0.000 1.444 119 Q HN 0.563 nan 8.270 nan 0.000 0.429 120 T N -0.572 114.135 114.554 0.255 0.000 2.918 120 T HA 0.770 5.120 4.350 -0.000 0.000 0.286 120 T C -0.067 174.668 174.700 0.058 0.000 1.026 120 T CA -0.737 61.470 62.100 0.178 0.000 1.031 120 T CB 0.465 69.387 68.868 0.089 0.000 1.046 120 T HN 0.515 nan 8.240 nan 0.000 0.479 121 I N -0.260 120.251 120.570 -0.099 0.000 2.783 121 I HA 0.638 4.808 4.170 -0.000 0.000 0.312 121 I C -0.039 175.939 176.117 -0.231 0.000 0.988 121 I CA -0.966 60.105 61.300 -0.382 0.000 1.182 121 I CB 0.466 38.103 38.000 -0.605 0.000 1.368 121 I HN 0.628 nan 8.210 nan 0.000 0.511 122 C N 4.037 123.176 119.300 -0.268 0.000 2.369 122 C HA 0.607 5.067 4.460 -0.000 0.000 0.358 122 C C 0.304 175.205 174.990 -0.148 0.000 1.274 122 C CA -0.450 58.467 59.018 -0.168 0.000 1.935 122 C CB -0.155 27.492 27.740 -0.154 0.000 2.431 122 C HN 0.523 nan 8.230 nan 0.000 0.545 123 L N 6.364 127.527 121.223 -0.101 0.000 2.418 123 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 123 L C -1.524 175.305 176.870 -0.069 0.000 1.143 123 L CA -0.734 54.060 54.840 -0.077 0.000 0.809 123 L CB 0.045 42.070 42.059 -0.056 0.000 1.124 123 L HN 0.506 nan 8.230 nan 0.000 0.456 124 P HA 0.202 nan 4.420 nan 0.000 0.274 124 P C -0.596 176.678 177.300 -0.044 0.000 1.237 124 P CA -0.426 62.646 63.100 -0.047 0.000 0.793 124 P CB 1.026 32.704 31.700 -0.037 0.000 0.977 125 S N 0.933 116.611 115.700 -0.036 0.000 2.484 125 S HA 0.275 4.745 4.470 -0.000 0.000 0.256 125 S C 0.904 175.469 174.600 -0.058 0.000 1.223 125 S CA -0.442 57.736 58.200 -0.035 0.000 1.002 125 S CB -0.090 63.105 63.200 -0.008 0.000 1.043 125 S HN 0.461 nan 8.310 nan 0.000 0.517 126 M N 1.545 121.103 119.600 -0.070 0.000 2.227 126 M HA 0.196 4.676 4.480 -0.000 0.000 0.316 126 M C -0.278 176.022 176.300 0.000 0.000 1.144 126 M CA -0.232 54.932 55.300 -0.226 0.000 1.121 126 M CB -0.388 31.897 32.600 -0.524 0.000 1.440 126 M HN 0.675 nan 8.290 nan 0.000 0.473 127 Y N 0.074 120.297 120.300 -0.127 0.000 2.941 127 Y HA -0.258 4.292 4.550 -0.000 0.000 0.223 127 Y C 0.106 175.958 175.900 -0.081 0.000 1.090 127 Y CA -0.406 57.617 58.100 -0.129 0.000 1.135 127 Y CB -2.984 35.430 38.460 -0.077 0.000 1.152 127 Y HN 0.597 nan 8.280 nan 0.000 0.602 128 N N 0.614 119.366 118.700 0.087 0.000 2.564 128 N HA 0.327 5.067 4.740 -0.000 0.000 0.248 128 N C -1.265 174.253 175.510 0.013 0.000 0.986 128 N CA -0.550 52.528 53.050 0.047 0.000 0.921 128 N CB 1.433 39.945 38.487 0.041 0.000 1.136 128 N HN 0.276 nan 8.380 nan 0.000 0.509 129 D N 2.066 122.474 120.400 0.013 0.000 2.671 129 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 129 D C -2.118 174.186 176.300 0.006 0.000 1.114 129 D CA -0.836 53.168 54.000 0.006 0.000 0.858 129 D CB 2.210 43.019 40.800 0.015 0.000 1.544 129 D HN 0.268 nan 8.370 nan 0.000 0.471 130 P HA 0.003 nan 4.420 nan 0.000 0.273 130 P C 0.221 177.540 177.300 0.033 0.000 1.252 130 P CA -0.197 62.911 63.100 0.013 0.000 0.809 130 P CB 0.653 32.357 31.700 0.007 0.000 1.017 131 Q N -0.246 119.589 119.800 0.057 0.000 2.189 131 Q HA 0.257 4.597 4.340 -0.000 0.000 0.193 131 Q C 0.063 176.193 176.000 0.216 0.000 1.034 131 Q CA -0.286 55.576 55.803 0.098 0.000 1.062 131 Q CB -0.137 28.667 28.738 0.110 0.000 1.118 131 Q HN 0.475 nan 8.270 nan 0.000 0.569 132 F N -0.663 119.287 119.950 -0.000 0.000 2.606 132 F HA 0.644 5.171 4.527 -0.000 0.000 0.347 132 F C 0.491 176.291 175.800 0.000 0.000 1.207 132 F CA -1.149 56.851 58.000 -0.000 0.000 1.306 132 F CB -0.586 38.416 39.000 0.004 0.000 1.657 132 F HN 0.494 nan 8.300 nan 0.000 0.606 133 G N 0.361 109.222 108.800 0.101 0.000 3.765 133 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.153 133 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.153 133 G C -0.012 174.893 174.900 0.008 0.000 1.286 133 G CA -0.202 44.890 45.100 -0.013 0.000 0.814 133 G HN 0.371 nan 8.290 nan 0.000 0.772 134 T N 2.893 117.469 114.554 0.037 0.000 2.800 134 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 134 T C 0.475 175.172 174.700 -0.004 0.000 0.999 134 T CA 0.659 62.769 62.100 0.016 0.000 1.176 134 T CB 0.769 69.647 68.868 0.017 0.000 0.973 134 T HN 0.146 nan 8.240 nan 0.000 0.519 135 S N 2.706 118.402 115.700 -0.006 0.000 2.523 135 S HA 0.393 4.863 4.470 -0.000 0.000 0.275 135 S C 0.334 174.923 174.600 -0.018 0.000 1.281 135 S CA -0.859 57.334 58.200 -0.012 0.000 1.050 135 S CB 0.259 63.457 63.200 -0.004 0.000 0.937 135 S HN 0.802 nan 8.310 nan 0.000 0.492 136 c N 1.886 120.465 118.600 -0.035 0.000 2.973 136 c HA 0.762 5.332 4.570 -0.000 0.000 0.329 136 c C -0.258 173.814 174.090 -0.031 0.000 1.327 136 c CA -0.972 55.328 56.329 -0.047 0.000 1.632 136 c CB 1.460 43.909 42.510 -0.102 0.000 2.098 136 c HN 0.963 nan 8.230 nan 0.000 0.469 137 E N 1.130 121.323 120.200 -0.012 0.000 2.246 137 E HA 0.725 5.075 4.350 -0.000 0.000 0.266 137 E C -1.253 175.373 176.600 0.043 0.000 0.880 137 E CA -0.461 55.950 56.400 0.020 0.000 0.762 137 E CB 1.275 31.002 29.700 0.044 0.000 1.180 137 E HN 0.733 nan 8.360 nan 0.000 0.416 138 I N 0.113 120.712 120.570 0.048 0.000 2.863 138 I HA 0.769 4.939 4.170 -0.000 0.000 0.311 138 I C -0.323 175.844 176.117 0.083 0.000 1.026 138 I CA -0.627 60.724 61.300 0.085 0.000 1.077 138 I CB 2.227 40.297 38.000 0.118 0.000 1.262 138 I HN 0.739 nan 8.210 nan 0.000 0.461 139 T N -0.120 114.508 114.554 0.124 0.000 2.762 139 T HA 0.903 5.253 4.350 -0.000 0.000 0.301 139 T C -0.343 174.458 174.700 0.169 0.000 1.299 139 T CA -0.362 61.787 62.100 0.081 0.000 1.005 139 T CB 1.328 70.235 68.868 0.065 0.000 1.377 139 T HN 1.797 nan 8.240 nan 0.000 0.504 140 G N -0.304 108.452 108.800 -0.073 0.000 2.350 140 G HA2 0.364 4.324 3.960 -0.000 0.000 0.305 140 G HA3 0.364 4.324 3.960 -0.000 0.000 0.305 140 G C -0.968 173.741 174.900 -0.318 0.000 1.479 140 G CA -0.900 44.112 45.100 -0.147 0.000 0.949 140 G HN 0.602 nan 8.290 nan 0.000 0.651 141 F N 2.048 121.941 119.950 -0.096 0.000 2.740 141 F HA 0.371 4.898 4.527 -0.000 0.000 0.294 141 F C 1.964 177.677 175.800 -0.145 0.000 1.225 141 F CA -0.035 57.852 58.000 -0.187 0.000 1.426 141 F CB -0.272 38.461 39.000 -0.445 0.000 1.021 141 F HN 0.672 nan 8.300 nan 0.000 0.508 142 G N 0.514 109.332 108.800 0.030 0.000 2.771 142 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.242 142 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.242 142 G C -0.105 174.844 174.900 0.081 0.000 1.233 142 G CA -0.661 44.444 45.100 0.007 0.000 0.858 142 G HN 0.294 nan 8.290 nan 0.000 0.591 143 K N -0.168 120.320 120.400 0.145 0.000 2.379 143 K HA 0.097 4.417 4.320 -0.000 0.000 0.284 143 K C 1.015 177.693 176.600 0.131 0.000 1.044 143 K CA 0.068 56.494 56.287 0.232 0.000 0.974 143 K CB 0.459 33.113 32.500 0.256 0.000 0.962 143 K HN 0.571 nan 8.250 nan 0.000 0.474 144 E N 2.166 122.436 120.200 0.116 0.000 2.511 144 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 144 E C -0.451 176.189 176.600 0.067 0.000 1.066 144 E CA 0.183 56.620 56.400 0.062 0.000 0.871 144 E CB 0.086 29.814 29.700 0.046 0.000 0.863 144 E HN 0.413 nan 8.360 nan 0.000 0.520 145 N N -1.374 117.382 118.700 0.094 0.000 2.827 145 N HA -0.064 4.676 4.740 -0.000 0.000 0.248 145 N C 0.400 175.977 175.510 0.111 0.000 1.074 145 N CA 0.242 53.346 53.050 0.091 0.000 1.042 145 N CB 0.906 39.440 38.487 0.078 0.000 1.684 145 N HN -0.114 nan 8.380 nan 0.000 0.542 146 S N 1.279 117.044 115.700 0.107 0.000 2.380 146 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 146 S C 1.779 176.442 174.600 0.105 0.000 1.043 146 S CA 2.360 60.624 58.200 0.107 0.000 1.038 146 S CB -0.849 62.414 63.200 0.106 0.000 0.872 146 S HN 0.827 nan 8.310 nan 0.000 0.456 147 T N -0.061 114.552 114.554 0.099 0.000 2.937 147 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 147 T C 0.677 175.452 174.700 0.125 0.000 1.051 147 T CA 0.714 62.869 62.100 0.092 0.000 1.141 147 T CB -0.965 67.948 68.868 0.074 0.000 0.879 147 T HN 0.441 nan 8.240 nan 0.000 0.459 148 D N 0.620 121.102 120.400 0.136 0.000 2.383 148 D HA -0.056 4.584 4.640 -0.000 0.000 0.233 148 D C 0.355 176.803 176.300 0.247 0.000 1.233 148 D CA 0.548 54.651 54.000 0.172 0.000 0.881 148 D CB 0.239 41.113 40.800 0.123 0.000 1.212 148 D HN 0.610 nan 8.370 nan 0.000 0.467 149 Y N -0.044 120.279 120.300 0.037 0.000 2.729 149 Y HA 0.358 4.908 4.550 -0.000 0.000 0.266 149 Y C -1.143 174.729 175.900 -0.047 0.000 1.064 149 Y CA -0.740 57.360 58.100 -0.000 0.000 1.251 149 Y CB 0.216 38.667 38.460 -0.016 0.000 1.379 149 Y HN 0.102 nan 8.280 nan 0.000 0.569 150 L N 2.154 123.195 121.223 -0.302 0.000 2.309 150 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 150 L C -0.967 175.921 176.870 0.030 0.000 1.036 150 L CA -1.055 53.614 54.840 -0.286 0.000 0.806 150 L CB 0.490 42.350 42.059 -0.332 0.000 1.220 150 L HN 0.121 nan 8.230 nan 0.000 0.429 151 Y N 3.517 123.823 120.300 0.010 0.000 2.452 151 Y HA 0.268 4.818 4.550 -0.000 0.000 0.348 151 Y C -1.500 174.430 175.900 0.049 0.000 0.985 151 Y CA -3.341 54.804 58.100 0.076 0.000 1.214 151 Y CB -0.348 38.194 38.460 0.138 0.000 1.136 151 Y HN 0.367 nan 8.280 nan 0.000 0.523 152 P HA -0.158 nan 4.420 nan 0.000 0.266 152 P C 0.585 177.989 177.300 0.173 0.000 1.162 152 P CA 0.594 63.806 63.100 0.187 0.000 0.758 152 P CB 0.740 32.538 31.700 0.164 0.000 0.774 153 E N 0.796 121.088 120.200 0.154 0.000 2.371 153 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 153 E C 0.438 177.100 176.600 0.102 0.000 1.012 153 E CA 0.332 56.773 56.400 0.069 0.000 0.860 153 E CB 0.069 29.777 29.700 0.013 0.000 0.811 153 E HN 0.315 nan 8.360 nan 0.000 0.502 154 Q N 1.459 121.414 119.800 0.259 0.000 2.331 154 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 154 Q C -0.994 175.213 176.000 0.346 0.000 1.006 154 Q CA -0.958 55.027 55.803 0.303 0.000 0.818 154 Q CB 1.432 30.351 28.738 0.301 0.000 1.276 154 Q HN 0.136 nan 8.270 nan 0.000 0.450 155 L N 3.147 124.521 121.223 0.252 0.000 2.640 155 L HA -0.056 4.283 4.340 -0.000 0.000 0.300 155 L C -0.492 176.314 176.870 -0.106 0.000 1.259 155 L CA 1.487 56.288 54.840 -0.065 0.000 0.879 155 L CB 0.133 42.038 42.059 -0.256 0.000 1.125 155 L HN 0.737 nan 8.230 nan 0.000 0.507 156 K N 4.363 124.623 120.400 -0.233 0.000 2.312 156 K HA 0.775 5.095 4.320 -0.000 0.000 0.236 156 K C -0.936 175.565 176.600 -0.165 0.000 1.079 156 K CA -0.959 55.196 56.287 -0.220 0.000 0.900 156 K CB 1.902 34.238 32.500 -0.272 0.000 1.297 156 K HN 0.707 nan 8.250 nan 0.000 0.498 157 M N 0.309 119.832 119.600 -0.129 0.000 2.569 157 M HA 0.221 4.701 4.480 -0.000 0.000 0.287 157 M C -2.058 174.216 176.300 -0.045 0.000 1.130 157 M CA -0.197 55.065 55.300 -0.064 0.000 0.885 157 M CB 2.475 35.045 32.600 -0.050 0.000 1.759 157 M HN 0.621 nan 8.290 nan 0.000 0.515 158 T N 2.035 116.583 114.554 -0.011 0.000 2.893 158 T HA 0.593 4.943 4.350 -0.000 0.000 0.337 158 T C -1.760 172.948 174.700 0.015 0.000 1.587 158 T CA -0.435 61.664 62.100 -0.001 0.000 1.066 158 T CB 1.433 70.299 68.868 -0.004 0.000 1.414 158 T HN 0.989 nan 8.240 nan 0.000 0.488 159 V N 1.669 121.590 119.914 0.013 0.000 2.617 159 V HA 1.001 5.121 4.120 -0.000 0.000 0.298 159 V C -0.281 175.820 176.094 0.013 0.000 1.048 159 V CA -0.568 61.739 62.300 0.012 0.000 0.964 159 V CB 1.340 33.169 31.823 0.010 0.000 1.004 159 V HN 0.767 nan 8.190 nan 0.000 0.466 160 V N 3.151 123.067 119.914 0.004 0.000 2.932 160 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 160 V C -0.307 175.783 176.094 -0.007 0.000 1.147 160 V CA -0.842 61.463 62.300 0.009 0.000 0.951 160 V CB 2.287 34.128 31.823 0.031 0.000 1.031 160 V HN 1.113 nan 8.190 nan 0.000 0.426 161 K N 3.535 123.934 120.400 -0.001 0.000 2.218 161 K HA 0.550 4.870 4.320 -0.000 0.000 0.276 161 K C -0.827 175.771 176.600 -0.004 0.000 1.022 161 K CA -0.478 55.802 56.287 -0.011 0.000 0.946 161 K CB 1.119 33.605 32.500 -0.023 0.000 1.000 161 K HN 0.469 nan 8.250 nan 0.000 0.468 162 L N 3.203 124.425 121.223 -0.001 0.000 2.456 162 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 162 L C -0.034 176.867 176.870 0.053 0.000 1.162 162 L CA 0.011 54.868 54.840 0.028 0.000 0.808 162 L CB 0.514 42.596 42.059 0.038 0.000 1.136 162 L HN 0.476 nan 8.230 nan 0.000 0.466 163 I N -0.462 120.165 120.570 0.095 0.000 2.769 163 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 163 I C -0.012 176.215 176.117 0.184 0.000 1.128 163 I CA -0.479 60.894 61.300 0.120 0.000 1.031 163 I CB 2.160 40.216 38.000 0.094 0.000 1.235 163 I HN 0.708 nan 8.210 nan 0.000 0.423 164 S N 3.768 119.646 115.700 0.296 0.000 2.681 164 S HA 0.317 4.787 4.470 -0.000 0.000 0.270 164 S C 1.086 175.766 174.600 0.133 0.000 1.209 164 S CA -0.200 58.151 58.200 0.253 0.000 0.988 164 S CB 1.175 64.613 63.200 0.397 0.000 1.006 164 S HN 0.617 nan 8.310 nan 0.000 0.558 165 H N 0.705 119.821 119.070 0.078 0.000 2.326 165 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 165 H C 2.363 177.706 175.328 0.025 0.000 1.081 165 H CA 2.025 58.108 56.048 0.058 0.000 1.334 165 H CB -0.269 29.519 29.762 0.043 0.000 1.385 165 H HN 0.717 nan 8.280 nan 0.000 0.504 166 R N 0.859 121.459 120.500 0.167 0.000 2.113 166 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 166 R C 2.282 178.581 176.300 -0.003 0.000 1.142 166 R CA 1.842 57.985 56.100 0.072 0.000 0.953 166 R CB 0.079 30.426 30.300 0.078 0.000 0.860 166 R HN 0.372 nan 8.270 nan 0.000 0.438 167 E N -0.484 119.715 120.200 -0.001 0.000 2.008 167 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 167 E C 2.216 178.558 176.600 -0.429 0.000 0.986 167 E CA 1.401 57.685 56.400 -0.193 0.000 0.807 167 E CB -0.633 29.023 29.700 -0.073 0.000 0.766 167 E HN 0.379 nan 8.360 nan 0.000 0.450 168 c N 0.886 119.392 118.600 -0.157 0.000 2.425 168 c HA -0.118 4.452 4.570 -0.000 0.000 0.277 168 c C 2.175 176.281 174.090 0.026 0.000 1.280 168 c CA 0.420 56.725 56.329 -0.041 0.000 1.744 168 c CB -0.785 41.800 42.510 0.125 0.000 1.989 168 c HN 0.385 nan 8.230 nan 0.000 0.491 169 Q N 0.114 119.961 119.800 0.078 0.000 2.216 169 Q HA -0.048 4.292 4.340 -0.000 0.000 0.175 169 Q C 0.781 176.819 176.000 0.063 0.000 0.816 169 Q CA 0.320 56.205 55.803 0.138 0.000 1.016 169 Q CB -0.928 27.912 28.738 0.170 0.000 1.400 169 Q HN 0.701 nan 8.270 nan 0.000 0.373 170 H N -1.873 117.304 119.070 0.178 0.000 3.041 170 H HA -0.306 4.250 4.556 -0.000 0.000 0.330 170 H C -0.358 175.064 175.328 0.157 0.000 0.906 170 H CA 1.868 58.014 56.048 0.163 0.000 1.219 170 H CB -0.694 29.153 29.762 0.143 0.000 1.402 170 H HN 0.493 nan 8.280 nan 0.000 0.342 171 Y N -2.223 118.081 120.300 0.007 0.000 3.214 171 Y HA 0.206 4.756 4.550 -0.000 0.000 0.404 171 Y C 1.279 177.134 175.900 -0.075 0.000 1.177 171 Y CA -0.448 57.532 58.100 -0.201 0.000 1.288 171 Y CB -0.616 37.697 38.460 -0.244 0.000 1.262 171 Y HN -0.124 nan 8.280 nan 0.000 0.883 172 Y N 0.622 121.130 120.300 0.347 0.000 2.485 172 Y HA 0.364 4.914 4.550 -0.000 0.000 0.260 172 Y C 1.409 177.442 175.900 0.221 0.000 1.173 172 Y CA -0.488 57.781 58.100 0.281 0.000 1.252 172 Y CB -0.518 38.177 38.460 0.392 0.000 1.123 172 Y HN 0.638 nan 8.280 nan 0.000 0.524 173 G N 1.172 110.154 108.800 0.303 0.000 2.632 173 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.322 173 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.322 173 G C 1.396 176.427 174.900 0.218 0.000 1.326 173 G CA 1.186 46.412 45.100 0.210 0.000 0.986 173 G HN 0.591 nan 8.290 nan 0.000 0.541 174 S N 0.299 116.097 115.700 0.163 0.000 2.660 174 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 174 S C 1.526 176.231 174.600 0.174 0.000 0.966 174 S CA 1.501 59.790 58.200 0.149 0.000 0.940 174 S CB 0.252 63.506 63.200 0.089 0.000 0.773 174 S HN 0.599 nan 8.310 nan 0.000 0.535 175 E N 1.357 121.687 120.200 0.216 0.000 2.216 175 E HA 0.017 4.366 4.350 -0.000 0.000 0.192 175 E C 0.392 177.193 176.600 0.334 0.000 0.988 175 E CA 0.495 57.013 56.400 0.196 0.000 0.834 175 E CB -0.060 29.690 29.700 0.084 0.000 0.772 175 E HN 0.577 nan 8.360 nan 0.000 0.479 176 V N 2.397 122.564 119.914 0.422 0.000 2.470 176 V HA 0.122 4.242 4.120 -0.000 0.000 0.276 176 V C 0.727 177.043 176.094 0.370 0.000 1.040 176 V CA -0.320 62.243 62.300 0.438 0.000 1.008 176 V CB 0.473 32.528 31.823 0.388 0.000 0.990 176 V HN 0.082 nan 8.190 nan 0.000 0.477 177 T N 0.726 115.490 114.554 0.350 0.000 2.892 177 T HA 0.338 4.688 4.350 -0.000 0.000 0.280 177 T C 1.177 176.058 174.700 0.301 0.000 1.004 177 T CA 0.217 62.508 62.100 0.317 0.000 0.950 177 T CB 1.600 70.625 68.868 0.262 0.000 1.309 177 T HN 0.889 nan 8.240 nan 0.000 0.592 178 T N -1.981 112.751 114.554 0.297 0.000 3.129 178 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 178 T C 0.895 175.734 174.700 0.232 0.000 1.117 178 T CA 0.070 62.347 62.100 0.295 0.000 1.034 178 T CB -0.441 68.603 68.868 0.294 0.000 0.968 178 T HN 0.796 nan 8.240 nan 0.000 0.526 179 K N 1.976 122.520 120.400 0.240 0.000 2.699 179 K HA 0.426 4.746 4.320 -0.000 0.000 0.210 179 K C 0.159 176.995 176.600 0.394 0.000 1.076 179 K CA -0.637 55.849 56.287 0.333 0.000 1.109 179 K CB -0.217 32.439 32.500 0.261 0.000 0.862 179 K HN 0.588 nan 8.250 nan 0.000 0.470 180 M N -0.870 118.900 119.600 0.283 0.000 2.333 180 M HA 0.354 4.834 4.480 -0.000 0.000 0.286 180 M C -2.097 174.288 176.300 0.142 0.000 1.113 180 M CA -0.849 54.588 55.300 0.229 0.000 0.959 180 M CB 1.441 34.196 32.600 0.259 0.000 1.776 180 M HN -0.091 nan 8.290 nan 0.000 0.492 181 L N 2.353 123.665 121.223 0.148 0.000 2.334 181 L HA 0.599 4.939 4.340 -0.000 0.000 0.277 181 L C -0.547 176.425 176.870 0.171 0.000 1.075 181 L CA -0.278 54.640 54.840 0.129 0.000 0.804 181 L CB 1.750 43.875 42.059 0.110 0.000 1.174 181 L HN 0.801 nan 8.230 nan 0.000 0.438 182 c N 2.991 121.662 118.600 0.119 0.000 2.319 182 c HA 0.873 5.443 4.570 -0.000 0.000 0.335 182 c C 0.308 174.498 174.090 0.168 0.000 1.274 182 c CA -0.501 55.904 56.329 0.126 0.000 1.806 182 c CB 0.358 42.932 42.510 0.107 0.000 2.329 182 c HN 0.869 nan 8.230 nan 0.000 0.524 183 A N 2.728 125.685 122.820 0.228 0.000 2.488 183 A HA 0.974 5.294 4.320 -0.000 0.000 0.298 183 A C -0.497 177.173 177.584 0.143 0.000 1.044 183 A CA 0.339 52.495 52.037 0.197 0.000 0.693 183 A CB 1.301 20.433 19.000 0.221 0.000 1.272 183 A HN 1.572 nan 8.150 nan 0.000 0.402 184 A N 1.012 123.880 122.820 0.079 0.000 4.812 184 A HA 0.756 5.076 4.320 -0.000 0.000 0.246 184 A C -1.369 176.235 177.584 0.032 0.000 0.986 184 A CA -0.293 51.775 52.037 0.051 0.000 0.616 184 A CB 0.164 19.175 19.000 0.018 0.000 1.826 184 A HN 0.862 nan 8.150 nan 0.000 0.887 185 Q N -0.630 119.200 119.800 0.049 0.000 2.303 185 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 185 Q C -0.413 175.707 176.000 0.201 0.000 0.941 185 Q CA 0.148 55.994 55.803 0.071 0.000 0.931 185 Q CB 0.620 29.389 28.738 0.051 0.000 1.215 185 Q HN 0.788 nan 8.270 nan 0.000 0.437 186 W N 2.846 124.134 121.300 -0.020 0.000 3.245 186 W HA -0.343 4.317 4.660 -0.000 0.000 0.284 186 W C 0.055 176.571 176.519 -0.005 0.000 1.073 186 W CA 1.373 58.711 57.345 -0.012 0.000 0.611 186 W CB -1.034 28.420 29.460 -0.011 0.000 2.100 186 W HN 0.667 nan 8.180 nan 0.000 1.474 187 K N -0.976 119.546 120.400 0.204 0.000 2.121 187 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 187 K C 1.309 177.961 176.600 0.087 0.000 1.041 187 K CA 1.895 58.245 56.287 0.105 0.000 0.969 187 K CB -0.258 32.282 32.500 0.067 0.000 0.799 187 K HN 0.047 nan 8.250 nan 0.000 0.456 188 T N -0.543 114.063 114.554 0.085 0.000 2.916 188 T HA 0.485 4.835 4.350 -0.000 0.000 0.292 188 T C -1.746 173.000 174.700 0.076 0.000 1.064 188 T CA -0.726 61.414 62.100 0.066 0.000 1.011 188 T CB 1.262 70.155 68.868 0.042 0.000 1.152 188 T HN 0.136 nan 8.240 nan 0.000 0.510 189 D N -0.431 120.009 120.400 0.067 0.000 2.890 189 D HA 0.274 4.914 4.640 -0.000 0.000 0.306 189 D C -0.483 175.852 176.300 0.058 0.000 1.280 189 D CA -0.211 53.829 54.000 0.068 0.000 0.742 189 D CB 1.332 42.173 40.800 0.068 0.000 1.266 189 D HN 0.666 nan 8.370 nan 0.000 0.433 190 S N -0.509 115.220 115.700 0.048 0.000 2.521 190 S HA 0.850 5.320 4.470 -0.000 0.000 0.278 190 S C 0.239 174.852 174.600 0.021 0.000 1.140 190 S CA -0.351 57.870 58.200 0.036 0.000 1.028 190 S CB 1.678 64.893 63.200 0.025 0.000 1.203 190 S HN 0.856 nan 8.310 nan 0.000 0.491 191 c N -1.569 117.038 118.600 0.012 0.000 3.180 191 c HA 0.391 4.961 4.570 -0.000 0.000 0.334 191 c C -1.753 172.356 174.090 0.032 0.000 1.399 191 c CA -0.524 55.822 56.329 0.029 0.000 1.185 191 c CB 0.068 42.617 42.510 0.064 0.000 1.498 191 c HN 0.952 nan 8.230 nan 0.000 0.426 192 Q N 0.639 120.480 119.800 0.068 0.000 2.395 192 Q HA 0.456 4.796 4.340 -0.000 0.000 0.271 192 Q C 1.062 177.124 176.000 0.103 0.000 1.026 192 Q CA 1.972 57.829 55.803 0.090 0.000 0.900 192 Q CB 0.357 29.175 28.738 0.134 0.000 1.266 192 Q HN 1.782 nan 8.270 nan 0.000 0.430 193 G N 1.770 110.599 108.800 0.049 0.000 2.284 193 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.230 193 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.230 193 G C 0.750 175.608 174.900 -0.071 0.000 1.021 193 G CA 0.264 45.282 45.100 -0.137 0.000 0.619 193 G HN 0.631 nan 8.290 nan 0.000 0.510 194 D N 1.381 121.780 120.400 -0.002 0.000 2.183 194 D HA 0.111 4.751 4.640 -0.000 0.000 0.203 194 D C 1.741 178.047 176.300 0.010 0.000 0.969 194 D CA 1.085 55.108 54.000 0.038 0.000 0.842 194 D CB -0.266 40.554 40.800 0.033 0.000 0.957 194 D HN 0.460 nan 8.370 nan 0.000 0.484 195 S N -0.772 114.916 115.700 -0.020 0.000 2.542 195 S HA 0.213 4.683 4.470 -0.000 0.000 0.287 195 S C 1.479 176.008 174.600 -0.119 0.000 1.315 195 S CA 0.860 59.036 58.200 -0.040 0.000 1.037 195 S CB 0.494 63.726 63.200 0.054 0.000 0.822 195 S HN 0.479 nan 8.310 nan 0.000 0.513 196 G N 0.772 109.481 108.800 -0.152 0.000 2.153 196 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.252 196 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.252 196 G C 0.177 174.966 174.900 -0.184 0.000 0.994 196 G CA 0.044 45.031 45.100 -0.189 0.000 0.698 196 G HN 1.207 nan 8.290 nan 0.000 0.521 197 G N -0.977 107.728 108.800 -0.158 0.000 2.620 197 G HA2 0.727 4.687 3.960 -0.000 0.000 0.301 197 G HA3 0.727 4.687 3.960 -0.000 0.000 0.301 197 G C -2.821 172.033 174.900 -0.076 0.000 1.347 197 G CA -1.322 43.635 45.100 -0.239 0.000 0.971 197 G HN 0.091 nan 8.290 nan 0.000 0.488 198 P HA -0.103 nan 4.420 nan 0.000 0.255 198 P C -0.190 177.134 177.300 0.041 0.000 1.123 198 P CA 0.426 63.536 63.100 0.017 0.000 0.766 198 P CB 0.348 32.106 31.700 0.097 0.000 0.705 199 L N 5.413 126.616 121.223 -0.034 0.000 2.272 199 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 199 L C -0.766 176.035 176.870 -0.115 0.000 1.032 199 L CA -0.730 53.993 54.840 -0.195 0.000 0.810 199 L CB 1.350 43.112 42.059 -0.495 0.000 1.205 199 L HN 0.012 nan 8.230 nan 0.000 0.422 200 V N 4.772 124.646 119.914 -0.067 0.000 2.407 200 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 200 V C -0.455 175.617 176.094 -0.037 0.000 1.018 200 V CA -0.450 61.833 62.300 -0.029 0.000 0.842 200 V CB 1.619 33.492 31.823 0.083 0.000 0.996 200 V HN 0.882 nan 8.190 nan 0.000 0.426 201 c N 3.191 121.755 118.600 -0.060 0.000 2.498 201 c HA 0.741 5.311 4.570 -0.000 0.000 0.316 201 c C 0.438 174.496 174.090 -0.054 0.000 1.209 201 c CA -1.058 55.243 56.329 -0.047 0.000 1.518 201 c CB 1.371 43.849 42.510 -0.053 0.000 2.147 201 c HN 0.853 nan 8.230 nan 0.000 0.483 202 S N 2.571 118.251 115.700 -0.033 0.000 2.499 202 S HA 0.801 5.271 4.470 -0.000 0.000 0.279 202 S C -0.963 173.618 174.600 -0.033 0.000 1.219 202 S CA -0.433 57.743 58.200 -0.040 0.000 1.062 202 S CB 0.342 63.535 63.200 -0.013 0.000 0.978 202 S HN 0.663 nan 8.310 nan 0.000 0.489 203 L N 2.794 123.992 121.223 -0.041 0.000 2.386 203 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 203 L C 0.525 177.379 176.870 -0.026 0.000 0.993 203 L CA -0.702 54.120 54.840 -0.030 0.000 0.819 203 L CB 1.737 43.776 42.059 -0.032 0.000 1.294 203 L HN 0.908 nan 8.230 nan 0.000 0.414 204 Q N 1.913 121.703 119.800 -0.016 0.000 2.393 204 Q HA -0.304 4.036 4.340 -0.000 0.000 0.235 204 Q C 0.849 176.842 176.000 -0.013 0.000 0.823 204 Q CA 0.916 56.711 55.803 -0.013 0.000 1.284 204 Q CB -1.149 27.580 28.738 -0.015 0.000 1.669 204 Q HN 1.201 nan 8.270 nan 0.000 0.597 205 G N -0.039 108.753 108.800 -0.014 0.000 3.038 205 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.197 205 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.197 205 G C -0.482 174.409 174.900 -0.015 0.000 1.925 205 G CA -0.345 44.749 45.100 -0.010 0.000 1.405 205 G HN 0.169 nan 8.290 nan 0.000 0.524 206 R N 1.944 122.425 120.500 -0.031 0.000 2.410 206 R HA 0.623 4.963 4.340 -0.000 0.000 0.288 206 R C 0.267 176.513 176.300 -0.090 0.000 1.051 206 R CA -0.617 55.450 56.100 -0.054 0.000 1.021 206 R CB 0.292 30.553 30.300 -0.065 0.000 1.032 206 R HN 0.421 nan 8.270 nan 0.000 0.481 207 M N 3.001 122.525 119.600 -0.127 0.000 2.227 207 M HA 0.103 4.583 4.480 -0.000 0.000 0.349 207 M C 0.182 176.304 176.300 -0.297 0.000 1.443 207 M CA 0.215 55.407 55.300 -0.179 0.000 1.110 207 M CB 0.624 33.130 32.600 -0.156 0.000 1.773 207 M HN 0.732 nan 8.290 nan 0.000 0.463 208 T N 0.420 114.844 114.554 -0.216 0.000 2.949 208 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 208 T C -0.110 174.465 174.700 -0.208 0.000 1.034 208 T CA -1.097 60.871 62.100 -0.219 0.000 1.018 208 T CB 1.816 70.603 68.868 -0.136 0.000 1.135 208 T HN 0.702 nan 8.240 nan 0.000 0.532 209 L N 2.634 123.746 121.223 -0.186 0.000 2.375 209 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 209 L C 0.801 177.619 176.870 -0.087 0.000 1.162 209 L CA -0.134 54.623 54.840 -0.139 0.000 0.991 209 L CB -0.284 41.705 42.059 -0.117 0.000 1.315 209 L HN 0.945 nan 8.230 nan 0.000 0.431 210 T N 2.171 116.673 114.554 -0.087 0.000 2.809 210 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 210 T C 0.789 175.462 174.700 -0.045 0.000 1.039 210 T CA 0.738 62.799 62.100 -0.065 0.000 1.141 210 T CB 0.205 69.024 68.868 -0.082 0.000 0.869 210 T HN 0.675 nan 8.240 nan 0.000 0.437 211 G N -0.201 108.557 108.800 -0.070 0.000 2.798 211 G HA2 0.719 4.679 3.960 -0.000 0.000 0.286 211 G HA3 0.719 4.679 3.960 -0.000 0.000 0.286 211 G C -1.817 173.103 174.900 0.033 0.000 1.389 211 G CA -0.822 44.268 45.100 -0.016 0.000 0.894 211 G HN 0.287 nan 8.290 nan 0.000 0.488 212 I N 0.644 121.293 120.570 0.131 0.000 2.548 212 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 212 I C -0.219 175.986 176.117 0.148 0.000 1.103 212 I CA -0.903 60.456 61.300 0.099 0.000 1.049 212 I CB 2.325 40.306 38.000 -0.031 0.000 1.232 212 I HN 0.181 nan 8.210 nan 0.000 0.429 213 V N 4.606 124.604 119.914 0.140 0.000 2.617 213 V HA 0.021 4.141 4.120 -0.000 0.000 0.304 213 V C 0.860 176.874 176.094 -0.133 0.000 1.040 213 V CA 0.721 62.949 62.300 -0.120 0.000 1.149 213 V CB 1.006 32.788 31.823 -0.069 0.000 0.914 213 V HN 0.980 nan 8.190 nan 0.000 0.487 214 S N 3.874 119.435 115.700 -0.232 0.000 3.265 214 S HA 0.278 4.748 4.470 -0.000 0.000 0.259 214 S C -0.073 174.455 174.600 -0.119 0.000 1.089 214 S CA 0.071 58.221 58.200 -0.083 0.000 0.811 214 S CB 0.523 63.747 63.200 0.040 0.000 0.858 214 S HN 0.930 nan 8.310 nan 0.000 0.452 215 W N 0.101 121.215 121.300 -0.310 0.000 2.826 215 W HA 0.591 5.251 4.660 -0.000 0.000 0.410 215 W C -0.672 175.697 176.519 -0.250 0.000 1.128 215 W CA -0.458 56.706 57.345 -0.302 0.000 1.176 215 W CB 0.353 29.669 29.460 -0.240 0.000 1.475 215 W HN 0.724 nan 8.180 nan 0.000 0.588 216 G N 1.049 109.990 108.800 0.236 0.000 2.343 216 G HA2 0.209 4.169 3.960 -0.000 0.000 0.298 216 G HA3 0.209 4.169 3.960 -0.000 0.000 0.298 216 G C -2.160 172.839 174.900 0.164 0.000 1.644 216 G CA -1.270 43.833 45.100 0.006 0.000 0.958 216 G HN 0.635 nan 8.290 nan 0.000 0.702 217 R N 0.950 121.557 120.500 0.177 0.000 2.210 217 R HA 0.537 4.877 4.340 -0.000 0.000 0.338 217 R C 1.010 177.380 176.300 0.116 0.000 1.062 217 R CA 1.073 57.263 56.100 0.149 0.000 0.902 217 R CB 0.361 30.767 30.300 0.178 0.000 1.050 217 R HN 2.272 nan 8.270 nan 0.000 0.461 221 A N 2.796 125.683 122.820 0.112 0.000 1.597 221 A HA -0.035 4.285 4.320 -0.000 0.000 0.206 221 A C -0.256 177.432 177.584 0.173 0.000 1.281 221 A CA 1.412 53.549 52.037 0.167 0.000 0.662 221 A CB -1.164 17.983 19.000 0.246 0.000 1.153 221 A HN 1.204 nan 8.150 nan 0.000 0.200 222 L N 1.099 122.243 121.223 -0.131 0.000 3.232 222 L HA 0.320 4.660 4.340 -0.000 0.000 0.222 222 L C 0.189 176.654 176.870 -0.676 0.000 1.515 222 L CA -0.236 54.275 54.840 -0.548 0.000 2.255 222 L CB 0.135 42.035 42.059 -0.265 0.000 2.182 222 L HN 0.647 nan 8.230 nan 0.000 0.747 223 D N 2.755 122.849 120.400 -0.511 0.000 3.054 223 D HA -0.180 4.460 4.640 -0.000 0.000 0.206 223 D C -0.629 175.131 176.300 -0.901 0.000 1.192 223 D CA 1.047 54.540 54.000 -0.845 0.000 0.582 223 D CB -0.747 39.631 40.800 -0.703 0.000 1.057 223 D HN 0.090 nan 8.370 nan 0.000 0.400 224 K N -0.363 119.678 120.400 -0.599 0.000 2.790 224 K HA 0.270 4.590 4.320 -0.000 0.000 0.253 224 K C -2.493 173.999 176.600 -0.181 0.000 1.082 224 K CA -1.400 54.627 56.287 -0.433 0.000 1.067 224 K CB 2.065 34.473 32.500 -0.152 0.000 1.284 224 K HN -0.054 nan 8.250 nan 0.000 0.529 225 P HA 0.103 nan 4.420 nan 0.000 0.291 225 P C 0.045 177.368 177.300 0.038 0.000 1.287 225 P CA -0.178 62.925 63.100 0.004 0.000 0.767 225 P CB 0.604 32.334 31.700 0.050 0.000 1.290 226 G N -1.348 107.429 108.800 -0.039 0.000 2.566 226 G HA2 0.542 4.502 3.960 -0.000 0.000 0.311 226 G HA3 0.542 4.502 3.960 -0.000 0.000 0.311 226 G C -1.489 173.122 174.900 -0.482 0.000 1.322 226 G CA -0.319 44.614 45.100 -0.279 0.000 0.969 226 G HN 0.281 nan 8.290 nan 0.000 0.490 227 V N 2.010 121.408 119.914 -0.861 0.000 2.483 227 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 227 V C -0.974 174.625 176.094 -0.824 0.000 1.035 227 V CA -0.623 61.188 62.300 -0.815 0.000 0.896 227 V CB 1.037 32.056 31.823 -1.339 0.000 0.986 227 V HN 0.642 nan 8.190 nan 0.000 0.447 228 Y N 0.620 120.811 120.300 -0.181 0.000 2.499 228 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 228 Y C 0.619 176.498 175.900 -0.035 0.000 0.987 228 Y CA -1.137 56.905 58.100 -0.096 0.000 1.044 228 Y CB 1.557 39.977 38.460 -0.068 0.000 1.245 228 Y HN 0.489 nan 8.280 nan 0.000 0.461 229 T N 3.307 117.914 114.554 0.090 0.000 2.738 229 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 229 T C 0.269 175.011 174.700 0.071 0.000 0.913 229 T CA -0.584 61.538 62.100 0.036 0.000 1.103 229 T CB -0.166 68.583 68.868 -0.199 0.000 0.880 229 T HN 0.483 nan 8.240 nan 0.000 0.526 230 R N 3.941 124.578 120.500 0.229 0.000 2.399 230 R HA 0.083 4.423 4.340 -0.000 0.000 0.324 230 R C 0.728 177.251 176.300 0.373 0.000 1.030 230 R CA -0.212 56.040 56.100 0.254 0.000 0.984 230 R CB 0.013 30.478 30.300 0.276 0.000 0.961 230 R HN 0.487 nan 8.270 nan 0.000 0.433 231 V N 3.291 123.329 119.914 0.206 0.000 2.867 231 V HA -0.214 3.906 4.120 -0.000 0.000 0.260 231 V C 2.197 178.476 176.094 0.307 0.000 1.099 231 V CA 1.629 64.083 62.300 0.256 0.000 1.122 231 V CB -0.457 31.419 31.823 0.087 0.000 0.708 231 V HN 0.805 nan 8.190 nan 0.000 0.490 232 S N -0.262 115.531 115.700 0.155 0.000 2.389 232 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 232 S C 1.903 176.428 174.600 -0.125 0.000 1.048 232 S CA 2.063 60.239 58.200 -0.040 0.000 1.117 232 S CB -0.534 62.572 63.200 -0.157 0.000 1.020 232 S HN 0.692 nan 8.310 nan 0.000 0.430 233 H N -0.696 118.368 119.070 -0.010 0.000 2.545 233 H HA 0.018 4.574 4.556 -0.000 0.000 0.282 233 H C 1.210 176.286 175.328 -0.419 0.000 1.020 233 H CA 0.801 56.679 56.048 -0.284 0.000 1.243 233 H CB -0.229 29.261 29.762 -0.453 0.000 1.377 233 H HN 0.447 nan 8.280 nan 0.000 0.581 234 F N -0.398 119.628 119.950 0.125 0.000 2.765 234 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 234 F C 2.163 178.062 175.800 0.164 0.000 1.111 234 F CA -0.160 57.930 58.000 0.150 0.000 1.359 234 F CB -0.340 38.723 39.000 0.104 0.000 1.097 234 F HN -0.004 nan 8.300 nan 0.000 0.577 235 L N 0.921 122.253 121.223 0.181 0.000 2.051 235 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 235 L C -0.347 176.555 176.870 0.052 0.000 1.076 235 L CA 1.883 56.772 54.840 0.082 0.000 0.758 235 L CB -1.307 40.742 42.059 -0.016 0.000 0.890 235 L HN 0.125 nan 8.230 nan 0.000 0.433 236 P HA -0.154 nan 4.420 nan 0.000 0.221 236 P C 1.016 178.350 177.300 0.056 0.000 1.155 236 P CA 0.691 63.804 63.100 0.021 0.000 0.812 236 P CB -0.111 31.598 31.700 0.014 0.000 0.801 237 W N 1.196 122.502 121.300 0.009 0.000 2.333 237 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 237 W C 1.876 178.439 176.519 0.074 0.000 1.215 237 W CA 1.524 58.907 57.345 0.063 0.000 1.278 237 W CB -1.093 28.461 29.460 0.156 0.000 1.154 237 W HN -0.229 nan 8.180 nan 0.000 0.486 238 I N 0.810 121.355 120.570 -0.043 0.000 2.091 238 I HA -0.389 3.781 4.170 -0.000 0.000 0.239 238 I C 2.708 178.594 176.117 -0.384 0.000 1.061 238 I CA 1.694 62.805 61.300 -0.315 0.000 1.317 238 I CB -0.839 37.123 38.000 -0.062 0.000 1.031 238 I HN -0.083 nan 8.210 nan 0.000 0.401 239 R N 0.935 121.287 120.500 -0.247 0.000 2.152 239 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 239 R C 2.441 178.556 176.300 -0.308 0.000 1.117 239 R CA 1.723 57.667 56.100 -0.261 0.000 0.981 239 R CB -0.909 29.291 30.300 -0.167 0.000 0.870 239 R HN 0.558 nan 8.270 nan 0.000 0.451 240 S N -0.249 115.246 115.700 -0.343 0.000 2.481 240 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 240 S C 1.520 175.804 174.600 -0.527 0.000 0.996 240 S CA 0.654 58.612 58.200 -0.403 0.000 0.942 240 S CB -0.240 62.727 63.200 -0.387 0.000 0.768 240 S HN 0.389 nan 8.310 nan 0.000 0.520 241 H N 0.837 119.633 119.070 -0.456 0.000 2.557 241 H HA 0.195 4.751 4.556 -0.000 0.000 0.281 241 H C 1.925 176.904 175.328 -0.582 0.000 0.990 241 H CA 1.341 57.116 56.048 -0.455 0.000 1.278 241 H CB -0.540 28.888 29.762 -0.557 0.000 1.451 241 H HN 0.403 nan 8.280 nan 0.000 0.516 242 T N 1.686 115.796 114.554 -0.741 0.000 2.849 242 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 242 T C 1.855 176.244 174.700 -0.518 0.000 1.066 242 T CA 1.150 62.612 62.100 -1.063 0.000 1.130 242 T CB 0.276 68.544 68.868 -1.001 0.000 0.864 242 T HN 0.218 nan 8.240 nan 0.000 0.481 243 K N 0.616 120.830 120.400 -0.310 0.000 2.102 243 K HA 0.216 4.536 4.320 -0.000 0.000 0.208 243 K C 2.180 178.732 176.600 -0.080 0.000 1.027 243 K CA 0.811 57.000 56.287 -0.164 0.000 0.958 243 K CB -0.207 32.206 32.500 -0.145 0.000 0.819 243 K HN 0.368 nan 8.250 nan 0.000 0.453 244 E N 0.056 120.212 120.200 -0.074 0.000 2.357 244 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 244 E C 0.032 176.637 176.600 0.009 0.000 1.022 244 E CA 0.014 56.401 56.400 -0.023 0.000 1.068 244 E CB 1.048 30.732 29.700 -0.028 0.000 1.465 244 E HN 0.176 nan 8.360 nan 0.000 0.503 245 E N 0.000 120.199 120.200 -0.002 0.000 2.725 245 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 245 E CA 0.000 56.434 56.400 0.057 0.000 0.976 245 E CB 0.000 29.734 29.700 0.057 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440