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 1a2m_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.510 177.584 -0.124 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 Q N -0.532 119.140 119.800 -0.214 0.000 1.961 2 Q HA 0.242 4.582 4.340 -0.000 0.000 0.197 2 Q C 0.617 176.373 176.000 -0.407 0.000 0.977 2 Q CA 1.448 57.033 55.803 -0.365 0.000 0.830 2 Q CB -0.737 27.662 28.738 -0.566 0.000 0.896 2 Q HN 0.782 nan 8.270 nan 0.000 0.437 3 Y N 1.893 121.986 120.300 -0.344 0.000 2.480 3 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 3 Y C 0.226 175.979 175.900 -0.245 0.000 1.031 3 Y CA -0.430 57.417 58.100 -0.421 0.000 1.295 3 Y CB 0.529 38.387 38.460 -1.004 0.000 1.162 3 Y HN 0.478 nan 8.280 nan 0.000 0.523 4 E N 0.852 121.053 120.200 0.001 0.000 2.299 4 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 4 E C -1.372 175.249 176.600 0.035 0.000 0.944 4 E CA -1.263 55.146 56.400 0.015 0.000 0.815 4 E CB 1.387 31.085 29.700 -0.002 0.000 1.252 4 E HN 0.409 nan 8.360 nan 0.000 0.418 5 D N -0.573 119.853 120.400 0.044 0.000 2.277 5 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 5 D C 0.541 176.874 176.300 0.054 0.000 1.134 5 D CA 0.880 54.916 54.000 0.060 0.000 0.863 5 D CB 0.778 41.626 40.800 0.080 0.000 1.143 5 D HN 0.593 nan 8.370 nan 0.000 0.458 6 G N 2.204 111.040 108.800 0.059 0.000 2.141 6 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 6 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 6 G C 0.708 175.634 174.900 0.043 0.000 0.982 6 G CA 1.054 46.185 45.100 0.052 0.000 0.662 6 G HN 0.883 nan 8.290 nan 0.000 0.527 7 K N -1.284 119.140 120.400 0.041 0.000 2.572 7 K HA 0.455 4.775 4.320 -0.000 0.000 0.234 7 K C 2.070 178.699 176.600 0.047 0.000 1.374 7 K CA 1.289 57.599 56.287 0.038 0.000 0.771 7 K CB -0.684 31.830 32.500 0.023 0.000 1.738 7 K HN 0.220 nan 8.250 nan 0.000 0.388 8 Q N -0.892 118.935 119.800 0.046 0.000 2.020 8 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 8 Q C 0.622 176.627 176.000 0.008 0.000 0.974 8 Q CA 2.101 57.936 55.803 0.053 0.000 0.829 8 Q CB -0.133 28.679 28.738 0.124 0.000 0.894 8 Q HN 0.766 nan 8.270 nan 0.000 0.433 9 Y N 0.603 120.907 120.300 0.005 0.000 2.492 9 Y HA 0.523 5.073 4.550 -0.000 0.000 0.346 9 Y C 0.244 176.172 175.900 0.046 0.000 0.997 9 Y CA -0.994 57.102 58.100 -0.007 0.000 1.025 9 Y CB 1.233 39.666 38.460 -0.045 0.000 1.263 9 Y HN 0.076 nan 8.280 nan 0.000 0.454 10 T N -0.684 113.909 114.554 0.066 0.000 2.912 10 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 10 T C -0.207 174.609 174.700 0.193 0.000 0.989 10 T CA -0.159 62.005 62.100 0.106 0.000 0.995 10 T CB 1.412 70.328 68.868 0.080 0.000 1.077 10 T HN 0.866 nan 8.240 nan 0.000 0.531 11 T N 1.836 116.506 114.554 0.194 0.000 2.823 11 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 11 T C -0.511 174.257 174.700 0.113 0.000 0.998 11 T CA -0.637 61.590 62.100 0.213 0.000 0.994 11 T CB 0.961 69.969 68.868 0.233 0.000 0.960 11 T HN 0.396 nan 8.240 nan 0.000 0.448 12 L N 3.214 124.477 121.223 0.066 0.000 2.331 12 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 12 L C 1.801 178.686 176.870 0.026 0.000 1.106 12 L CA 0.485 55.364 54.840 0.066 0.000 0.824 12 L CB 0.218 42.325 42.059 0.079 0.000 1.142 12 L HN 1.023 nan 8.230 nan 0.000 0.443 13 E N 2.904 123.124 120.200 0.034 0.000 2.085 13 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 13 E C 1.003 177.607 176.600 0.006 0.000 0.994 13 E CA 1.901 58.313 56.400 0.021 0.000 0.801 13 E CB -0.628 29.086 29.700 0.023 0.000 0.743 13 E HN 0.540 nan 8.360 nan 0.000 0.453 14 K N 2.192 122.595 120.400 0.004 0.000 2.478 14 K HA 0.500 4.820 4.320 -0.000 0.000 0.236 14 K C -2.642 173.950 176.600 -0.014 0.000 1.021 14 K CA -1.444 54.840 56.287 -0.006 0.000 1.010 14 K CB 0.484 32.983 32.500 -0.003 0.000 1.331 14 K HN 0.346 nan 8.250 nan 0.000 0.470 15 P HA 0.165 nan 4.420 nan 0.000 0.271 15 P C -0.409 176.874 177.300 -0.030 0.000 1.220 15 P CA -0.198 62.872 63.100 -0.050 0.000 0.768 15 P CB 1.126 32.771 31.700 -0.092 0.000 0.848 16 V N 3.606 123.509 119.914 -0.019 0.000 2.353 16 V HA 0.365 4.485 4.120 -0.000 0.000 0.264 16 V C 1.017 177.109 176.094 -0.004 0.000 1.049 16 V CA -0.595 61.700 62.300 -0.008 0.000 0.896 16 V CB 0.319 32.141 31.823 -0.003 0.000 1.025 16 V HN 0.747 nan 8.190 nan 0.000 0.475 17 A N 3.906 126.724 122.820 -0.004 0.000 2.332 17 A HA 0.673 4.993 4.320 -0.000 0.000 0.258 17 A C 1.521 179.111 177.584 0.011 0.000 1.087 17 A CA 0.492 52.529 52.037 -0.001 0.000 0.802 17 A CB 0.206 19.204 19.000 -0.004 0.000 1.042 17 A HN 1.935 nan 8.150 nan 0.000 0.489 18 G N -0.712 108.096 108.800 0.012 0.000 2.284 18 G HA2 0.098 4.058 3.960 -0.000 0.000 0.247 18 G HA3 0.098 4.058 3.960 -0.000 0.000 0.247 18 G C 0.750 175.668 174.900 0.029 0.000 1.012 18 G CA 0.589 45.701 45.100 0.020 0.000 0.618 18 G HN 2.235 nan 8.290 nan 0.000 0.521 19 A N 2.125 124.964 122.820 0.031 0.000 2.498 19 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 19 A C -0.820 176.779 177.584 0.025 0.000 1.068 19 A CA -0.006 52.056 52.037 0.041 0.000 0.766 19 A CB -0.050 18.977 19.000 0.045 0.000 1.003 19 A HN 0.452 nan 8.150 nan 0.000 0.497 20 P HA -0.000 nan 4.420 nan 0.000 0.265 20 P C 0.287 177.583 177.300 -0.007 0.000 1.193 20 P CA 0.168 63.260 63.100 -0.014 0.000 0.765 20 P CB 0.565 32.227 31.700 -0.063 0.000 0.823 21 Q N 1.041 120.839 119.800 -0.003 0.000 2.047 21 Q HA -0.138 4.202 4.340 -0.000 0.000 0.211 21 Q C 0.372 176.378 176.000 0.010 0.000 1.005 21 Q CA 1.400 57.206 55.803 0.005 0.000 0.866 21 Q CB -0.357 28.378 28.738 -0.005 0.000 0.938 21 Q HN 0.339 nan 8.270 nan 0.000 0.414 22 V N 1.301 121.208 119.914 -0.012 0.000 2.334 22 V HA 0.350 4.470 4.120 -0.000 0.000 0.281 22 V C -0.532 175.533 176.094 -0.047 0.000 1.016 22 V CA -0.324 61.970 62.300 -0.010 0.000 0.832 22 V CB 1.328 33.141 31.823 -0.016 0.000 0.999 22 V HN 0.183 nan 8.190 nan 0.000 0.439 23 L N 4.114 125.326 121.223 -0.018 0.000 2.346 23 L HA 0.700 5.040 4.340 -0.000 0.000 0.274 23 L C -0.373 176.458 176.870 -0.064 0.000 1.007 23 L CA -0.304 54.458 54.840 -0.131 0.000 0.818 23 L CB 2.270 44.258 42.059 -0.117 0.000 1.284 23 L HN 0.734 nan 8.230 nan 0.000 0.424 24 E N 3.428 123.505 120.200 -0.205 0.000 2.281 24 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 24 E C -1.791 174.787 176.600 -0.035 0.000 0.893 24 E CA -0.558 55.831 56.400 -0.018 0.000 0.798 24 E CB 1.301 31.029 29.700 0.046 0.000 1.245 24 E HN 0.291 nan 8.360 nan 0.000 0.410 25 F N 4.805 124.952 119.950 0.327 0.000 2.399 25 F HA 0.533 5.060 4.527 -0.000 0.000 0.334 25 F C 0.169 176.158 175.800 0.315 0.000 1.097 25 F CA -0.392 57.798 58.000 0.317 0.000 1.076 25 F CB 0.766 39.915 39.000 0.249 0.000 1.162 25 F HN 0.412 nan 8.300 nan 0.000 0.495 26 F N -0.427 119.571 119.950 0.080 0.000 3.016 26 F HA 0.815 5.341 4.527 -0.000 0.000 0.324 26 F C -1.123 174.463 175.800 -0.356 0.000 1.196 26 F CA -1.794 56.153 58.000 -0.088 0.000 0.929 26 F CB 1.455 40.398 39.000 -0.096 0.000 1.440 26 F HN 0.312 nan 8.300 nan 0.000 0.505 27 S N -0.270 115.022 115.700 -0.679 0.000 2.563 27 S HA 0.443 4.913 4.470 -0.000 0.000 0.279 27 S C -0.573 173.848 174.600 -0.299 0.000 1.155 27 S CA -0.624 57.079 58.200 -0.829 0.000 0.928 27 S CB 0.362 63.261 63.200 -0.501 0.000 1.107 27 S HN 0.613 nan 8.310 nan 0.000 0.462 28 F N 2.551 122.400 119.950 -0.168 0.000 2.546 28 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 28 F C 1.226 176.975 175.800 -0.086 0.000 1.120 28 F CA 0.804 58.572 58.000 -0.386 0.000 1.456 28 F CB -0.111 38.584 39.000 -0.508 0.000 1.088 28 F HN 0.613 nan 8.300 nan 0.000 0.572 29 F N -1.036 119.008 119.950 0.157 0.000 2.749 29 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 29 F C 1.357 177.227 175.800 0.116 0.000 1.103 29 F CA -0.636 57.441 58.000 0.129 0.000 1.342 29 F CB -0.073 38.968 39.000 0.069 0.000 1.098 29 F HN -0.130 nan 8.300 nan 0.000 0.586 30 C N 4.265 123.728 119.300 0.271 0.000 2.373 30 C HA 0.298 4.757 4.460 -0.000 0.000 0.354 30 C C -0.484 174.644 174.990 0.230 0.000 1.249 30 C CA -2.143 56.992 59.018 0.196 0.000 1.784 30 C CB 0.589 28.391 27.740 0.104 0.000 2.408 30 C HN 0.170 nan 8.230 nan 0.000 0.542 31 P HA -0.210 nan 4.420 nan 0.000 0.215 31 P C 1.258 178.637 177.300 0.133 0.000 1.157 31 P CA 1.944 65.135 63.100 0.151 0.000 0.874 31 P CB -0.214 31.572 31.700 0.144 0.000 0.790 32 H N -0.968 118.061 119.070 -0.068 0.000 2.456 32 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 32 H C 2.159 177.309 175.328 -0.296 0.000 1.079 32 H CA 1.036 56.951 56.048 -0.222 0.000 1.322 32 H CB -0.249 29.291 29.762 -0.370 0.000 1.388 32 H HN 0.226 nan 8.280 nan 0.000 0.538 33 C N 0.204 119.500 119.300 -0.007 0.000 2.435 33 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 33 C C 2.547 177.445 174.990 -0.153 0.000 1.321 33 C CA 0.331 59.379 59.018 0.050 0.000 1.752 33 C CB -1.316 26.604 27.740 0.300 0.000 1.959 33 C HN 0.574 nan 8.230 nan 0.000 0.500 34 Y N 1.748 121.841 120.300 -0.345 0.000 2.200 34 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 34 Y C 2.606 178.223 175.900 -0.471 0.000 1.137 34 Y CA 1.751 59.402 58.100 -0.748 0.000 1.163 34 Y CB -0.391 37.877 38.460 -0.319 0.000 0.988 34 Y HN 0.386 nan 8.280 nan 0.000 0.518 35 Q N -1.273 118.487 119.800 -0.067 0.000 2.119 35 Q HA -0.137 4.202 4.340 -0.000 0.000 0.201 35 Q C 1.335 177.354 176.000 0.032 0.000 0.972 35 Q CA 0.917 56.703 55.803 -0.027 0.000 0.847 35 Q CB -0.201 28.555 28.738 0.031 0.000 0.903 35 Q HN 0.385 nan 8.270 nan 0.000 0.433 36 F N 0.582 120.399 119.950 -0.223 0.000 2.772 36 F HA -0.002 4.525 4.527 -0.000 0.000 0.302 36 F C 1.449 177.061 175.800 -0.313 0.000 1.225 36 F CA 0.622 58.498 58.000 -0.207 0.000 1.429 36 F CB 0.070 38.999 39.000 -0.119 0.000 1.104 36 F HN 0.073 nan 8.300 nan 0.000 0.550 37 E N -1.027 118.976 120.200 -0.328 0.000 3.935 37 E HA 0.020 4.370 4.350 -0.000 0.000 0.244 37 E C 1.822 177.940 176.600 -0.804 0.000 1.295 37 E CA 0.149 56.252 56.400 -0.495 0.000 1.728 37 E CB 0.072 29.472 29.700 -0.500 0.000 1.750 37 E HN -0.014 nan 8.360 nan 0.000 0.721 38 E N 1.119 120.818 120.200 -0.834 0.000 2.209 38 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 38 E C 1.986 178.239 176.600 -0.578 0.000 0.993 38 E CA 1.019 56.962 56.400 -0.761 0.000 0.819 38 E CB 0.343 29.390 29.700 -1.088 0.000 0.745 38 E HN 0.074 nan 8.360 nan 0.000 0.477 39 V N -0.410 119.210 119.914 -0.490 0.000 2.939 39 V HA -0.058 4.062 4.120 -0.000 0.000 0.228 39 V C 2.029 178.062 176.094 -0.101 0.000 1.162 39 V CA 0.279 62.458 62.300 -0.202 0.000 1.222 39 V CB -0.378 31.395 31.823 -0.082 0.000 1.053 39 V HN 0.050 nan 8.190 nan 0.000 0.504 40 L N -0.390 120.761 121.223 -0.120 0.000 2.156 40 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 40 L C 0.858 177.742 176.870 0.024 0.000 1.095 40 L CA 1.381 56.204 54.840 -0.028 0.000 0.770 40 L CB -1.142 40.874 42.059 -0.072 0.000 0.914 40 L HN 0.561 nan 8.230 nan 0.000 0.439 41 H N -2.549 116.435 119.070 -0.145 0.000 2.819 41 H HA -0.158 4.398 4.556 -0.000 0.000 0.323 41 H C 1.384 176.607 175.328 -0.176 0.000 1.243 41 H CA 0.494 56.458 56.048 -0.141 0.000 1.163 41 H CB -1.968 27.732 29.762 -0.103 0.000 1.493 41 H HN 0.239 nan 8.280 nan 0.000 0.434 42 I N -0.938 119.509 120.570 -0.205 0.000 2.226 42 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 42 I C 2.115 178.132 176.117 -0.166 0.000 1.100 42 I CA 1.637 62.748 61.300 -0.314 0.000 1.374 42 I CB -0.277 37.298 38.000 -0.708 0.000 1.057 42 I HN 0.388 nan 8.210 nan 0.000 0.413 43 S N 0.661 116.291 115.700 -0.117 0.000 2.383 43 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 43 S C 1.494 176.077 174.600 -0.028 0.000 1.030 43 S CA 1.693 59.858 58.200 -0.058 0.000 1.002 43 S CB -0.366 62.795 63.200 -0.064 0.000 0.829 43 S HN 0.452 nan 8.310 nan 0.000 0.467 44 D N 1.426 121.819 120.400 -0.012 0.000 2.103 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.199 44 D C 1.892 178.181 176.300 -0.019 0.000 0.978 44 D CA 0.746 54.745 54.000 -0.001 0.000 0.829 44 D CB -0.471 40.343 40.800 0.023 0.000 0.981 44 D HN 0.228 nan 8.370 nan 0.000 0.464 45 N N 0.348 119.030 118.700 -0.030 0.000 2.166 45 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 45 N C 1.872 177.363 175.510 -0.032 0.000 1.019 45 N CA 0.461 53.487 53.050 -0.040 0.000 0.856 45 N CB -0.029 38.423 38.487 -0.058 0.000 0.993 45 N HN 0.069 nan 8.380 nan 0.000 0.426 46 V N 2.178 122.076 119.914 -0.026 0.000 2.515 46 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 46 V C 2.808 178.896 176.094 -0.011 0.000 1.058 46 V CA 2.232 64.529 62.300 -0.005 0.000 1.064 46 V CB -0.767 31.073 31.823 0.029 0.000 0.675 46 V HN 0.461 nan 8.190 nan 0.000 0.461 47 K N 0.533 120.925 120.400 -0.013 0.000 2.002 47 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 47 K C 2.105 178.697 176.600 -0.014 0.000 1.048 47 K CA 1.872 58.151 56.287 -0.012 0.000 0.930 47 K CB -0.702 31.792 32.500 -0.010 0.000 0.714 47 K HN 0.553 nan 8.250 nan 0.000 0.438 48 K N 0.097 120.487 120.400 -0.017 0.000 2.034 48 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 48 K C 2.915 179.506 176.600 -0.016 0.000 1.051 48 K CA 2.347 58.624 56.287 -0.017 0.000 0.931 48 K CB -0.360 32.127 32.500 -0.021 0.000 0.715 48 K HN 0.448 nan 8.250 nan 0.000 0.446 49 K N 1.539 121.929 120.400 -0.017 0.000 2.283 49 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 49 K C 1.062 177.652 176.600 -0.017 0.000 1.048 49 K CA 0.967 57.245 56.287 -0.015 0.000 0.948 49 K CB -0.911 31.579 32.500 -0.016 0.000 0.742 49 K HN 0.119 nan 8.250 nan 0.000 0.458 50 L N 2.078 123.289 121.223 -0.019 0.000 2.453 50 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 50 L C -1.629 175.231 176.870 -0.017 0.000 1.182 50 L CA -1.902 52.925 54.840 -0.021 0.000 0.858 50 L CB 0.815 42.862 42.059 -0.020 0.000 1.120 50 L HN 0.317 nan 8.230 nan 0.000 0.474 51 P HA 0.126 nan 4.420 nan 0.000 0.274 51 P C -0.434 176.858 177.300 -0.014 0.000 1.260 51 P CA -0.382 62.709 63.100 -0.016 0.000 0.793 51 P CB 0.346 32.035 31.700 -0.019 0.000 1.048 52 E N -0.919 119.274 120.200 -0.011 0.000 2.392 52 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 52 E C 1.274 177.868 176.600 -0.009 0.000 1.024 52 E CA 0.063 56.458 56.400 -0.009 0.000 0.903 52 E CB -0.815 28.880 29.700 -0.007 0.000 0.963 52 E HN 0.855 nan 8.360 nan 0.000 0.432 53 G N 0.316 109.112 108.800 -0.008 0.000 2.253 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 53 G C 0.605 175.500 174.900 -0.008 0.000 0.998 53 G CA 0.183 45.279 45.100 -0.007 0.000 0.621 53 G HN 1.398 nan 8.290 nan 0.000 0.524 54 V N 1.577 121.484 119.914 -0.011 0.000 2.455 54 V HA 0.618 4.738 4.120 -0.000 0.000 0.273 54 V C 0.727 176.813 176.094 -0.013 0.000 1.045 54 V CA 0.683 62.975 62.300 -0.014 0.000 0.976 54 V CB 0.892 32.704 31.823 -0.018 0.000 0.993 54 V HN 0.852 nan 8.190 nan 0.000 0.475 55 K N 5.547 125.938 120.400 -0.014 0.000 2.307 55 K HA 0.714 5.034 4.320 -0.000 0.000 0.263 55 K C -0.476 176.107 176.600 -0.028 0.000 0.973 55 K CA -0.637 55.640 56.287 -0.016 0.000 0.846 55 K CB 1.561 34.054 32.500 -0.012 0.000 1.100 55 K HN 0.828 nan 8.250 nan 0.000 0.438 56 M N 1.893 121.476 119.600 -0.028 0.000 2.288 56 M HA 0.481 4.961 4.480 -0.000 0.000 0.334 56 M C -0.716 175.544 176.300 -0.066 0.000 1.150 56 M CA 0.193 55.468 55.300 -0.042 0.000 1.118 56 M CB 1.269 33.854 32.600 -0.025 0.000 1.501 56 M HN 0.647 nan 8.290 nan 0.000 0.462 57 T N 3.440 117.919 114.554 -0.125 0.000 2.893 57 T HA 0.421 4.771 4.350 -0.000 0.000 0.293 57 T C -1.220 173.346 174.700 -0.223 0.000 1.027 57 T CA -0.891 61.080 62.100 -0.215 0.000 0.988 57 T CB 1.660 70.273 68.868 -0.426 0.000 1.043 57 T HN 0.664 nan 8.240 nan 0.000 0.461 58 K N 2.369 122.725 120.400 -0.074 0.000 2.621 58 K HA 0.436 4.756 4.320 -0.000 0.000 0.233 58 K C -1.518 175.419 176.600 0.561 0.000 0.972 58 K CA -0.614 55.746 56.287 0.122 0.000 0.988 58 K CB 0.614 33.213 32.500 0.165 0.000 1.187 58 K HN 0.457 nan 8.250 nan 0.000 0.471 59 Y N 1.563 122.049 120.300 0.311 0.000 2.352 59 Y HA 0.239 4.789 4.550 -0.000 0.000 0.326 59 Y C 0.829 177.020 175.900 0.485 0.000 1.166 59 Y CA -1.142 57.221 58.100 0.437 0.000 1.182 59 Y CB 0.768 39.351 38.460 0.206 0.000 1.216 59 Y HN 0.480 nan 8.280 nan 0.000 0.474 60 H N 0.970 120.276 119.070 0.394 0.000 2.509 60 H HA 0.565 5.121 4.556 -0.000 0.000 0.359 60 H C -1.214 174.072 175.328 -0.070 0.000 1.253 60 H CA -0.417 55.507 56.048 -0.207 0.000 1.373 60 H CB 1.654 31.230 29.762 -0.309 0.000 1.555 60 H HN 0.401 nan 8.280 nan 0.000 0.586 61 V N 3.317 122.726 119.914 -0.841 0.000 2.555 61 V HA 0.030 4.150 4.120 -0.000 0.000 0.302 61 V C 0.880 176.636 176.094 -0.563 0.000 1.038 61 V CA -0.707 61.168 62.300 -0.708 0.000 0.887 61 V CB 1.674 32.900 31.823 -0.995 0.000 0.991 61 V HN 0.863 nan 8.190 nan 0.000 0.434 62 N N 3.074 121.556 118.700 -0.364 0.000 2.280 62 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 62 N C 0.444 175.897 175.510 -0.096 0.000 1.109 62 N CA 0.123 53.097 53.050 -0.125 0.000 0.855 62 N CB 0.116 38.602 38.487 -0.001 0.000 0.974 62 N HN 0.614 nan 8.380 nan 0.000 0.482 63 F N 0.057 119.965 119.950 -0.070 0.000 2.980 63 F HA 0.638 5.165 4.527 -0.000 0.000 0.299 63 F C -0.104 175.641 175.800 -0.091 0.000 1.211 63 F CA -1.032 56.922 58.000 -0.077 0.000 1.328 63 F CB -0.067 38.886 39.000 -0.079 0.000 1.154 63 F HN -0.202 nan 8.300 nan 0.000 0.528 64 M N 0.773 120.331 119.600 -0.071 0.000 2.346 64 M HA 0.447 4.927 4.480 -0.000 0.000 0.287 64 M C 0.415 176.525 176.300 -0.317 0.000 1.100 64 M CA -0.055 55.171 55.300 -0.123 0.000 0.950 64 M CB 2.205 34.751 32.600 -0.091 0.000 1.815 64 M HN 0.387 nan 8.290 nan 0.000 0.497 65 G N 1.307 109.751 108.800 -0.594 0.000 2.279 65 G HA2 0.018 3.978 3.960 -0.000 0.000 0.223 65 G HA3 0.018 3.978 3.960 -0.000 0.000 0.223 65 G C 0.614 175.162 174.900 -0.587 0.000 1.015 65 G CA 0.447 44.782 45.100 -1.274 0.000 0.621 65 G HN 1.837 nan 8.290 nan 0.000 0.506 66 G N -0.165 108.465 108.800 -0.284 0.000 2.669 66 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 66 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 66 G C 0.945 175.806 174.900 -0.066 0.000 1.247 66 G CA 1.936 46.954 45.100 -0.138 0.000 0.958 66 G HN 1.764 nan 8.290 nan 0.000 0.559 67 D N 0.385 120.765 120.400 -0.033 0.000 2.312 67 D HA 0.477 5.117 4.640 -0.000 0.000 0.211 67 D C 2.599 178.931 176.300 0.053 0.000 0.964 67 D CA 1.697 55.706 54.000 0.014 0.000 0.877 67 D CB -0.035 40.777 40.800 0.020 0.000 0.924 67 D HN 0.574 nan 8.370 nan 0.000 0.515 68 L N -0.553 120.707 121.223 0.062 0.000 2.513 68 L HA 0.246 4.586 4.340 -0.000 0.000 0.222 68 L C 3.040 180.024 176.870 0.191 0.000 1.096 68 L CA 0.576 55.510 54.840 0.156 0.000 0.857 68 L CB 0.194 42.409 42.059 0.261 0.000 1.026 68 L HN 0.329 nan 8.230 nan 0.000 0.469 69 G N 0.741 109.595 108.800 0.091 0.000 2.433 69 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 69 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 69 G C 1.609 176.596 174.900 0.144 0.000 1.186 69 G CA 0.490 45.661 45.100 0.119 0.000 0.779 69 G HN 0.268 nan 8.290 nan 0.000 0.543 70 K N 0.245 120.700 120.400 0.091 0.000 2.209 70 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 70 K C 2.052 178.711 176.600 0.098 0.000 1.048 70 K CA 1.178 57.511 56.287 0.076 0.000 0.940 70 K CB -0.052 32.476 32.500 0.048 0.000 0.729 70 K HN 0.172 nan 8.250 nan 0.000 0.451 71 D N 1.103 121.600 120.400 0.162 0.000 2.084 71 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 71 D C 1.848 178.293 176.300 0.241 0.000 0.985 71 D CA 0.967 55.132 54.000 0.276 0.000 0.826 71 D CB -0.204 40.762 40.800 0.276 0.000 0.978 71 D HN 0.050 nan 8.370 nan 0.000 0.456 72 L N 0.527 121.839 121.223 0.148 0.000 2.131 72 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 72 L C 2.352 179.119 176.870 -0.172 0.000 1.092 72 L CA 1.045 55.876 54.840 -0.016 0.000 0.759 72 L CB -0.490 41.528 42.059 -0.068 0.000 0.903 72 L HN 0.068 nan 8.230 nan 0.000 0.435 73 T N -1.283 113.241 114.554 -0.051 0.000 2.746 73 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 73 T C 1.842 176.578 174.700 0.059 0.000 1.039 73 T CA 1.438 63.587 62.100 0.083 0.000 1.142 73 T CB -0.097 68.889 68.868 0.197 0.000 0.866 73 T HN 0.355 nan 8.240 nan 0.000 0.444 74 Q N 0.327 120.087 119.800 -0.067 0.000 2.172 74 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 74 Q C 2.377 178.228 176.000 -0.247 0.000 0.964 74 Q CA 1.037 56.650 55.803 -0.316 0.000 0.855 74 Q CB -0.216 28.096 28.738 -0.710 0.000 0.918 74 Q HN 0.525 nan 8.270 nan 0.000 0.444 75 A N 0.215 123.068 122.820 0.056 0.000 2.067 75 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 75 A C 1.695 179.509 177.584 0.385 0.000 1.158 75 A CA 0.755 52.967 52.037 0.291 0.000 0.661 75 A CB -0.971 18.278 19.000 0.415 0.000 0.801 75 A HN 0.785 nan 8.150 nan 0.000 0.452 76 W N 0.176 121.541 121.300 0.109 0.000 2.494 76 W HA 0.028 4.688 4.660 -0.000 0.000 0.286 76 W C 2.146 178.772 176.519 0.178 0.000 1.218 76 W CA 0.841 58.321 57.345 0.226 0.000 1.313 76 W CB 0.069 29.662 29.460 0.221 0.000 1.105 76 W HN 0.408 nan 8.180 nan 0.000 0.561 77 A N 0.215 123.089 122.820 0.089 0.000 2.019 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 77 A C 1.871 179.393 177.584 -0.103 0.000 1.164 77 A CA 1.789 53.788 52.037 -0.064 0.000 0.644 77 A CB -0.867 18.065 19.000 -0.113 0.000 0.805 77 A HN 0.134 nan 8.150 nan 0.000 0.449 78 V N -0.555 119.315 119.914 -0.072 0.000 2.488 78 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 78 V C 2.965 179.100 176.094 0.069 0.000 1.046 78 V CA 1.553 63.820 62.300 -0.055 0.000 1.053 78 V CB -1.033 30.705 31.823 -0.142 0.000 0.679 78 V HN 0.582 nan 8.190 nan 0.000 0.458 79 A N -0.041 122.861 122.820 0.137 0.000 1.873 79 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 79 A C 2.227 179.709 177.584 -0.170 0.000 1.186 79 A CA 2.076 54.169 52.037 0.094 0.000 0.616 79 A CB -0.474 18.501 19.000 -0.043 0.000 0.823 79 A HN 0.476 nan 8.150 nan 0.000 0.442 80 M N -0.531 118.857 119.600 -0.354 0.000 2.296 80 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 80 M C 2.390 178.625 176.300 -0.109 0.000 1.064 80 M CA 1.222 56.358 55.300 -0.274 0.000 1.109 80 M CB -0.317 32.118 32.600 -0.275 0.000 1.396 80 M HN 0.494 nan 8.290 nan 0.000 0.430 81 A N 0.280 123.055 122.820 -0.075 0.000 1.874 81 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 81 A C 1.895 179.477 177.584 -0.003 0.000 1.189 81 A CA 0.973 52.990 52.037 -0.033 0.000 0.615 81 A CB -0.533 18.445 19.000 -0.037 0.000 0.830 81 A HN 0.453 nan 8.150 nan 0.000 0.443 82 L N -0.628 120.609 121.223 0.023 0.000 2.611 82 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 82 L C 1.673 178.569 176.870 0.043 0.000 1.137 82 L CA 0.407 55.280 54.840 0.054 0.000 0.901 82 L CB -0.279 41.849 42.059 0.115 0.000 1.098 82 L HN 0.575 nan 8.230 nan 0.000 0.456 83 G N 0.288 109.092 108.800 0.007 0.000 2.200 83 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 83 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 83 G C 0.704 175.607 174.900 0.005 0.000 0.993 83 G CA 0.615 45.710 45.100 -0.007 0.000 0.701 83 G HN 0.256 nan 8.290 nan 0.000 0.524 84 V N 0.263 120.197 119.914 0.032 0.000 3.544 84 V HA 0.075 4.195 4.120 -0.000 0.000 0.304 84 V C 2.075 178.168 176.094 -0.001 0.000 1.256 84 V CA 1.406 63.726 62.300 0.033 0.000 1.232 84 V CB -0.381 31.490 31.823 0.080 0.000 1.065 84 V HN 0.625 nan 8.190 nan 0.000 0.423 85 E N 1.836 122.019 120.200 -0.030 0.000 2.048 85 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 85 E C 1.928 178.597 176.600 0.115 0.000 1.021 85 E CA 1.879 58.265 56.400 -0.023 0.000 0.825 85 E CB -0.234 29.408 29.700 -0.096 0.000 0.756 85 E HN 0.838 nan 8.360 nan 0.000 0.454 86 D N 0.769 121.218 120.400 0.081 0.000 2.182 86 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 86 D C 1.850 178.193 176.300 0.072 0.000 0.986 86 D CA 2.214 56.268 54.000 0.090 0.000 0.847 86 D CB -0.497 40.337 40.800 0.058 0.000 0.942 86 D HN 0.225 nan 8.370 nan 0.000 0.467 87 K N 0.860 121.278 120.400 0.029 0.000 2.186 87 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 87 K C 2.404 178.975 176.600 -0.048 0.000 1.052 87 K CA 1.138 57.420 56.287 -0.008 0.000 0.965 87 K CB -0.865 31.617 32.500 -0.029 0.000 0.746 87 K HN 0.344 nan 8.250 nan 0.000 0.457 88 V N -2.736 117.127 119.914 -0.086 0.000 3.590 88 V HA 0.037 4.157 4.120 -0.000 0.000 0.265 88 V C 2.092 178.223 176.094 0.061 0.000 1.239 88 V CA 1.274 63.456 62.300 -0.197 0.000 1.117 88 V CB -0.220 31.198 31.823 -0.675 0.000 0.818 88 V HN 0.350 nan 8.190 nan 0.000 0.451 89 T N 1.601 116.321 114.554 0.277 0.000 2.674 89 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 89 T C 2.005 176.972 174.700 0.446 0.000 1.039 89 T CA 2.145 64.543 62.100 0.497 0.000 1.150 89 T CB -0.292 68.849 68.868 0.456 0.000 0.864 89 T HN 0.368 nan 8.240 nan 0.000 0.427 90 V N 3.057 123.129 119.914 0.263 0.000 2.255 90 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 90 V C -0.157 176.054 176.094 0.196 0.000 1.051 90 V CA 1.888 64.309 62.300 0.203 0.000 1.018 90 V CB -1.653 30.233 31.823 0.106 0.000 0.641 90 V HN 0.451 nan 8.190 nan 0.000 0.445 91 P HA -0.114 nan 4.420 nan 0.000 0.219 91 P C 1.991 179.321 177.300 0.050 0.000 1.150 91 P CA 1.390 64.527 63.100 0.062 0.000 0.814 91 P CB 0.092 31.785 31.700 -0.011 0.000 0.787 92 L N -1.822 119.401 121.223 -0.000 0.000 2.027 92 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 92 L C 2.752 179.629 176.870 0.011 0.000 1.074 92 L CA 1.412 56.146 54.840 -0.178 0.000 0.745 92 L CB -0.906 40.769 42.059 -0.640 0.000 0.898 92 L HN -0.153 nan 8.230 nan 0.000 0.433 93 F N 0.793 120.934 119.950 0.319 0.000 2.126 93 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 93 F C 2.535 178.552 175.800 0.361 0.000 1.096 93 F CA 1.623 59.903 58.000 0.466 0.000 1.255 93 F CB -0.295 38.938 39.000 0.389 0.000 0.997 93 F HN 0.147 nan 8.300 nan 0.000 0.479 94 E N -1.024 119.455 120.200 0.466 0.000 2.107 94 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 94 E C 2.579 179.259 176.600 0.134 0.000 0.982 94 E CA 0.828 57.412 56.400 0.306 0.000 0.809 94 E CB -0.619 29.219 29.700 0.230 0.000 0.756 94 E HN 0.447 nan 8.360 nan 0.000 0.459 95 G N 1.022 109.868 108.800 0.077 0.000 2.402 95 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 95 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 95 G C 1.731 176.610 174.900 -0.034 0.000 1.162 95 G CA 0.647 45.749 45.100 0.004 0.000 0.777 95 G HN 0.088 nan 8.290 nan 0.000 0.539 96 V N 0.263 120.139 119.914 -0.064 0.000 2.255 96 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 96 V C 2.818 178.818 176.094 -0.157 0.000 1.038 96 V CA 2.101 64.286 62.300 -0.192 0.000 1.008 96 V CB -0.559 31.071 31.823 -0.321 0.000 0.645 96 V HN 0.380 nan 8.190 nan 0.000 0.449 97 Q N -0.337 119.437 119.800 -0.043 0.000 2.084 97 Q HA -0.069 4.270 4.340 -0.000 0.000 0.194 97 Q C 2.275 178.209 176.000 -0.111 0.000 0.969 97 Q CA 0.938 56.691 55.803 -0.084 0.000 0.829 97 Q CB -0.089 28.583 28.738 -0.110 0.000 0.904 97 Q HN 0.504 nan 8.270 nan 0.000 0.464 98 K N 0.718 121.060 120.400 -0.096 0.000 1.964 98 K HA -0.147 4.173 4.320 -0.000 0.000 0.218 98 K C 2.245 178.826 176.600 -0.032 0.000 1.043 98 K CA 2.077 58.318 56.287 -0.077 0.000 0.966 98 K CB -0.271 32.226 32.500 -0.005 0.000 0.739 98 K HN 0.271 nan 8.250 nan 0.000 0.443 99 T N -1.853 112.700 114.554 -0.002 0.000 2.915 99 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 99 T C 1.422 176.118 174.700 -0.007 0.000 1.071 99 T CA 1.796 63.896 62.100 -0.000 0.000 1.132 99 T CB -0.634 68.240 68.868 0.009 0.000 0.878 99 T HN 0.597 nan 8.240 nan 0.000 0.479 100 Q N -0.739 119.051 119.800 -0.017 0.000 2.481 100 Q HA -0.280 4.060 4.340 -0.000 0.000 0.258 100 Q C 1.424 177.420 176.000 -0.007 0.000 0.961 100 Q CA 2.168 57.961 55.803 -0.016 0.000 1.121 100 Q CB -3.236 25.502 28.738 -0.001 0.000 1.503 100 Q HN 0.774 nan 8.270 nan 0.000 0.544 101 T N -1.066 113.482 114.554 -0.010 0.000 2.904 101 T HA 0.218 4.568 4.350 -0.000 0.000 0.267 101 T C 0.960 175.654 174.700 -0.011 0.000 1.059 101 T CA 0.897 62.993 62.100 -0.007 0.000 1.137 101 T CB -0.249 68.614 68.868 -0.008 0.000 0.879 101 T HN 0.827 nan 8.240 nan 0.000 0.467 102 I N 2.112 122.667 120.570 -0.024 0.000 2.406 102 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 102 I C 1.527 177.649 176.117 0.008 0.000 1.101 102 I CA -0.170 61.115 61.300 -0.025 0.000 1.334 102 I CB 0.831 38.793 38.000 -0.062 0.000 1.421 102 I HN 0.144 nan 8.210 nan 0.000 0.513 103 R N 4.176 124.689 120.500 0.022 0.000 2.469 103 R HA 0.333 4.673 4.340 -0.000 0.000 0.250 103 R C 0.523 176.854 176.300 0.052 0.000 0.909 103 R CA 0.679 56.809 56.100 0.050 0.000 1.050 103 R CB 0.167 30.489 30.300 0.037 0.000 1.256 103 R HN 0.717 nan 8.270 nan 0.000 0.550 104 S N -3.416 112.302 115.700 0.030 0.000 2.656 104 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 104 S C 1.151 175.752 174.600 0.001 0.000 1.168 104 S CA -0.068 58.145 58.200 0.021 0.000 0.817 104 S CB 1.374 64.575 63.200 0.002 0.000 1.146 104 S HN 0.709 nan 8.310 nan 0.000 0.475 105 A N 0.845 123.655 122.820 -0.017 0.000 2.024 105 A HA 0.182 4.502 4.320 -0.000 0.000 0.220 105 A C 2.383 179.895 177.584 -0.120 0.000 1.164 105 A CA 2.300 54.292 52.037 -0.075 0.000 0.643 105 A CB -1.789 17.127 19.000 -0.140 0.000 0.806 105 A HN 1.417 nan 8.150 nan 0.000 0.451 106 S N 0.212 115.856 115.700 -0.093 0.000 2.383 106 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 106 S C 1.671 176.221 174.600 -0.083 0.000 1.026 106 S CA 1.498 59.642 58.200 -0.094 0.000 0.981 106 S CB -0.326 62.833 63.200 -0.068 0.000 0.818 106 S HN 0.526 nan 8.310 nan 0.000 0.472 107 D N 1.238 121.604 120.400 -0.056 0.000 2.178 107 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 107 D C 1.818 178.087 176.300 -0.052 0.000 0.974 107 D CA 0.704 54.675 54.000 -0.047 0.000 0.841 107 D CB -0.207 40.576 40.800 -0.029 0.000 0.953 107 D HN 0.578 nan 8.370 nan 0.000 0.478 108 I N 0.888 121.432 120.570 -0.042 0.000 2.315 108 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 108 I C 3.029 179.119 176.117 -0.045 0.000 1.117 108 I CA 1.162 62.462 61.300 0.001 0.000 1.404 108 I CB -0.346 37.688 38.000 0.057 0.000 1.071 108 I HN -0.027 nan 8.210 nan 0.000 0.419 109 R N 0.751 121.132 120.500 -0.197 0.000 2.081 109 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 109 R C 1.760 177.883 176.300 -0.295 0.000 1.131 109 R CA 2.032 57.845 56.100 -0.479 0.000 0.960 109 R CB -1.590 28.533 30.300 -0.295 0.000 0.856 109 R HN 0.385 nan 8.270 nan 0.000 0.436 110 D N 0.434 120.745 120.400 -0.148 0.000 2.117 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 110 D C 2.042 178.297 176.300 -0.073 0.000 0.987 110 D CA 1.704 55.648 54.000 -0.094 0.000 0.829 110 D CB -0.280 40.481 40.800 -0.064 0.000 0.961 110 D HN 0.256 nan 8.370 nan 0.000 0.460 111 V N 0.714 120.592 119.914 -0.060 0.000 2.332 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 111 V C 2.214 178.242 176.094 -0.110 0.000 1.055 111 V CA 1.394 63.648 62.300 -0.076 0.000 1.038 111 V CB -0.571 31.200 31.823 -0.087 0.000 0.651 111 V HN 0.053 nan 8.190 nan 0.000 0.450 112 F N -0.454 119.355 119.950 -0.236 0.000 2.128 112 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 112 F C 2.168 177.864 175.800 -0.173 0.000 1.100 112 F CA 1.467 59.334 58.000 -0.223 0.000 1.260 112 F CB -0.396 38.340 39.000 -0.440 0.000 1.009 112 F HN 0.030 nan 8.300 nan 0.000 0.476 113 I N 0.058 120.613 120.570 -0.024 0.000 2.163 113 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 113 I C 1.959 178.066 176.117 -0.016 0.000 1.085 113 I CA 1.358 62.642 61.300 -0.026 0.000 1.347 113 I CB -0.544 37.421 38.000 -0.059 0.000 1.044 113 I HN 0.174 nan 8.210 nan 0.000 0.408 114 N N 1.090 119.772 118.700 -0.031 0.000 2.453 114 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 114 N C 1.105 176.599 175.510 -0.026 0.000 1.041 114 N CA 0.973 54.007 53.050 -0.027 0.000 0.900 114 N CB 0.001 38.470 38.487 -0.031 0.000 0.961 114 N HN 0.267 nan 8.380 nan 0.000 0.443 115 A N 0.184 122.981 122.820 -0.039 0.000 2.929 115 A HA 0.490 4.810 4.320 -0.000 0.000 0.279 115 A C 1.415 178.991 177.584 -0.013 0.000 1.418 115 A CA 0.231 52.241 52.037 -0.045 0.000 1.035 115 A CB -0.675 18.260 19.000 -0.109 0.000 1.047 115 A HN 0.272 nan 8.150 nan 0.000 0.609 116 G N -1.511 107.291 108.800 0.003 0.000 2.257 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.267 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.267 116 G C 0.670 175.595 174.900 0.041 0.000 0.984 116 G CA 0.553 45.664 45.100 0.018 0.000 0.626 116 G HN 1.783 nan 8.290 nan 0.000 0.540 117 I N 0.376 120.982 120.570 0.061 0.000 2.441 117 I HA 0.870 5.040 4.170 -0.000 0.000 0.287 117 I C 0.806 176.977 176.117 0.090 0.000 1.049 117 I CA 0.170 61.536 61.300 0.111 0.000 1.381 117 I CB -0.239 37.891 38.000 0.215 0.000 1.409 117 I HN 1.184 nan 8.210 nan 0.000 0.523 118 K N 3.945 124.400 120.400 0.092 0.000 2.218 118 K HA 0.602 4.922 4.320 -0.000 0.000 0.276 118 K C 1.458 178.117 176.600 0.098 0.000 1.022 118 K CA 0.030 56.361 56.287 0.073 0.000 0.946 118 K CB 0.479 33.016 32.500 0.062 0.000 1.000 118 K HN 1.993 nan 8.250 nan 0.000 0.468 119 G N 0.399 109.240 108.800 0.069 0.000 2.462 119 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 119 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 119 G C 1.647 176.611 174.900 0.108 0.000 1.121 119 G CA 1.520 46.672 45.100 0.086 0.000 0.758 119 G HN 0.997 nan 8.290 nan 0.000 0.559 120 E N 0.085 120.331 120.200 0.077 0.000 2.107 120 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 120 E C 2.258 178.903 176.600 0.074 0.000 0.982 120 E CA 1.823 58.261 56.400 0.063 0.000 0.809 120 E CB -0.990 28.737 29.700 0.045 0.000 0.756 120 E HN 0.650 nan 8.360 nan 0.000 0.459 121 E N -0.736 119.520 120.200 0.094 0.000 2.152 121 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 121 E C 1.889 178.562 176.600 0.122 0.000 0.983 121 E CA 1.053 57.510 56.400 0.096 0.000 0.818 121 E CB -0.813 28.947 29.700 0.101 0.000 0.758 121 E HN 0.748 nan 8.360 nan 0.000 0.467 122 Y N 2.036 122.347 120.300 0.018 0.000 2.130 122 Y HA -0.091 4.459 4.550 -0.000 0.000 0.287 122 Y C 1.887 177.795 175.900 0.014 0.000 1.124 122 Y CA 2.098 60.187 58.100 -0.018 0.000 1.118 122 Y CB 0.063 38.484 38.460 -0.065 0.000 0.994 122 Y HN 0.197 nan 8.280 nan 0.000 0.497 123 D N 0.297 120.708 120.400 0.017 0.000 2.221 123 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 123 D C 2.178 178.471 176.300 -0.012 0.000 0.982 123 D CA 1.311 55.275 54.000 -0.060 0.000 0.857 123 D CB -0.516 40.285 40.800 0.002 0.000 0.934 123 D HN 0.509 nan 8.370 nan 0.000 0.475 124 A N 0.976 123.801 122.820 0.007 0.000 1.898 124 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 124 A C 2.311 179.896 177.584 0.002 0.000 1.181 124 A CA 1.903 53.951 52.037 0.018 0.000 0.620 124 A CB -0.524 18.493 19.000 0.028 0.000 0.819 124 A HN 0.240 nan 8.150 nan 0.000 0.442 125 A N -1.563 121.239 122.820 -0.030 0.000 1.970 125 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 125 A C 2.033 179.551 177.584 -0.111 0.000 1.170 125 A CA 1.032 53.032 52.037 -0.062 0.000 0.645 125 A CB -0.798 18.162 19.000 -0.066 0.000 0.816 125 A HN 0.810 nan 8.150 nan 0.000 0.447 126 W N 1.620 122.700 121.300 -0.365 0.000 2.317 126 W HA -0.177 4.483 4.660 -0.000 0.000 0.318 126 W C 0.654 177.035 176.519 -0.229 0.000 1.227 126 W CA 1.996 59.108 57.345 -0.388 0.000 1.269 126 W CB -0.315 28.837 29.460 -0.513 0.000 1.155 126 W HN 0.382 nan 8.180 nan 0.000 0.484 127 N N 0.995 119.727 118.700 0.054 0.000 2.370 127 N HA -0.055 4.685 4.740 -0.000 0.000 0.198 127 N C 0.369 175.856 175.510 -0.038 0.000 1.156 127 N CA 0.663 53.711 53.050 -0.003 0.000 0.839 127 N CB 0.101 38.641 38.487 0.087 0.000 0.989 127 N HN -0.026 nan 8.380 nan 0.000 0.468 128 S N -0.549 115.118 115.700 -0.054 0.000 2.601 128 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 128 S C 0.902 175.497 174.600 -0.010 0.000 1.305 128 S CA -0.567 57.645 58.200 0.019 0.000 1.022 128 S CB 0.655 63.861 63.200 0.010 0.000 0.940 128 S HN 0.003 nan 8.310 nan 0.000 0.525 129 F N 1.405 121.315 119.950 -0.067 0.000 2.502 129 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 129 F C 2.144 177.902 175.800 -0.071 0.000 1.111 129 F CA 0.434 58.394 58.000 -0.066 0.000 1.445 129 F CB -0.372 38.601 39.000 -0.045 0.000 1.081 129 F HN 0.449 nan 8.300 nan 0.000 0.558 130 V N -1.389 118.571 119.914 0.075 0.000 2.323 130 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 130 V C 2.267 178.326 176.094 -0.058 0.000 1.041 130 V CA 1.417 63.726 62.300 0.015 0.000 1.025 130 V CB -0.844 30.983 31.823 0.006 0.000 0.656 130 V HN 0.103 nan 8.190 nan 0.000 0.451 131 V N -0.262 119.582 119.914 -0.117 0.000 2.343 131 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 131 V C 2.505 178.468 176.094 -0.218 0.000 1.051 131 V CA 1.958 64.142 62.300 -0.193 0.000 1.036 131 V CB -0.696 30.948 31.823 -0.299 0.000 0.654 131 V HN 0.515 nan 8.190 nan 0.000 0.451 132 K N 0.207 120.460 120.400 -0.246 0.000 2.044 132 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 132 K C 2.457 178.951 176.600 -0.177 0.000 1.049 132 K CA 1.892 58.017 56.287 -0.271 0.000 0.927 132 K CB -0.472 31.782 32.500 -0.411 0.000 0.713 132 K HN 0.604 nan 8.250 nan 0.000 0.443 133 S N 0.703 116.335 115.700 -0.113 0.000 2.402 133 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 133 S C 1.885 176.438 174.600 -0.078 0.000 1.021 133 S CA 1.001 59.163 58.200 -0.063 0.000 0.974 133 S CB -0.113 63.082 63.200 -0.008 0.000 0.800 133 S HN -0.014 nan 8.310 nan 0.000 0.484 134 L N 1.026 122.191 121.223 -0.096 0.000 2.131 134 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 134 L C 2.460 179.239 176.870 -0.151 0.000 1.087 134 L CA 0.812 55.585 54.840 -0.111 0.000 0.767 134 L CB -0.412 41.595 42.059 -0.086 0.000 0.917 134 L HN 0.282 nan 8.230 nan 0.000 0.441 135 V N -0.500 119.329 119.914 -0.140 0.000 2.307 135 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 135 V C 2.678 178.705 176.094 -0.112 0.000 1.045 135 V CA 1.526 63.752 62.300 -0.124 0.000 1.024 135 V CB -1.225 30.507 31.823 -0.151 0.000 0.651 135 V HN 0.464 nan 8.190 nan 0.000 0.449 136 A N -0.871 121.884 122.820 -0.108 0.000 1.978 136 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 136 A C 2.242 179.781 177.584 -0.075 0.000 1.170 136 A CA 2.188 54.178 52.037 -0.079 0.000 0.636 136 A CB -0.498 18.461 19.000 -0.069 0.000 0.810 136 A HN 0.617 nan 8.150 nan 0.000 0.448 137 Q N -0.830 118.900 119.800 -0.117 0.000 2.123 137 Q HA -0.162 4.178 4.340 -0.000 0.000 0.199 137 Q C 2.171 178.028 176.000 -0.238 0.000 0.966 137 Q CA 1.340 57.062 55.803 -0.135 0.000 0.845 137 Q CB -0.103 28.547 28.738 -0.146 0.000 0.907 137 Q HN 0.794 nan 8.270 nan 0.000 0.439 138 Q N -0.107 119.467 119.800 -0.378 0.000 2.167 138 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 138 Q C 1.577 177.597 176.000 0.034 0.000 0.970 138 Q CA 1.285 56.906 55.803 -0.304 0.000 0.855 138 Q CB 0.167 28.808 28.738 -0.161 0.000 0.911 138 Q HN 0.457 nan 8.270 nan 0.000 0.438 139 E N 0.440 120.634 120.200 -0.012 0.000 2.170 139 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 139 E C 1.800 178.413 176.600 0.023 0.000 0.981 139 E CA 0.383 56.793 56.400 0.017 0.000 0.830 139 E CB 0.136 29.833 29.700 -0.005 0.000 0.775 139 E HN 0.152 nan 8.360 nan 0.000 0.470 140 K N 1.215 121.627 120.400 0.021 0.000 2.031 140 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 140 K C 2.202 178.844 176.600 0.069 0.000 1.049 140 K CA 1.009 57.315 56.287 0.030 0.000 0.939 140 K CB -0.068 32.447 32.500 0.025 0.000 0.717 140 K HN 0.044 nan 8.250 nan 0.000 0.438 141 A N 1.427 124.343 122.820 0.161 0.000 1.865 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 141 A C 2.373 180.068 177.584 0.185 0.000 1.191 141 A CA 2.176 54.388 52.037 0.292 0.000 0.623 141 A CB -0.997 18.368 19.000 0.609 0.000 0.826 141 A HN 0.503 nan 8.150 nan 0.000 0.444 142 A N -0.489 122.350 122.820 0.032 0.000 1.978 142 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 142 A C 2.437 179.896 177.584 -0.208 0.000 1.170 142 A CA 2.132 53.912 52.037 -0.427 0.000 0.636 142 A CB -0.870 17.898 19.000 -0.386 0.000 0.810 142 A HN 1.034 nan 8.150 nan 0.000 0.448 143 A N 0.145 122.915 122.820 -0.082 0.000 1.840 143 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 143 A C 1.826 179.369 177.584 -0.069 0.000 1.198 143 A CA 1.544 53.542 52.037 -0.066 0.000 0.608 143 A CB -0.636 18.345 19.000 -0.031 0.000 0.839 143 A HN 0.508 nan 8.150 nan 0.000 0.443 144 D N -0.123 120.251 120.400 -0.043 0.000 2.149 144 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 144 D C 1.858 178.113 176.300 -0.074 0.000 0.990 144 D CA 1.664 55.640 54.000 -0.039 0.000 0.839 144 D CB -0.220 40.574 40.800 -0.010 0.000 0.948 144 D HN 0.213 nan 8.370 nan 0.000 0.460 145 V N 0.606 120.438 119.914 -0.137 0.000 2.913 145 V HA -0.181 3.939 4.120 -0.000 0.000 0.260 145 V C 1.637 177.633 176.094 -0.163 0.000 1.098 145 V CA 1.687 63.836 62.300 -0.253 0.000 1.121 145 V CB -1.025 30.474 31.823 -0.540 0.000 0.714 145 V HN 0.499 nan 8.190 nan 0.000 0.487 146 Q N -1.129 118.595 119.800 -0.126 0.000 2.475 146 Q HA -0.269 4.071 4.340 -0.000 0.000 0.280 146 Q C 0.159 176.105 176.000 -0.091 0.000 1.234 146 Q CA 1.336 57.084 55.803 -0.091 0.000 0.873 146 Q CB -2.754 25.957 28.738 -0.044 0.000 1.256 146 Q HN 0.624 nan 8.270 nan 0.000 0.475 147 L N 0.008 121.143 121.223 -0.146 0.000 2.483 147 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 147 L C 1.559 178.347 176.870 -0.136 0.000 1.220 147 L CA 1.512 56.297 54.840 -0.091 0.000 0.833 147 L CB 0.703 42.630 42.059 -0.220 0.000 1.102 147 L HN 0.549 nan 8.230 nan 0.000 0.490 148 R N 2.221 122.685 120.500 -0.061 0.000 2.688 148 R HA 0.352 4.692 4.340 -0.000 0.000 0.236 148 R C 0.253 176.542 176.300 -0.018 0.000 0.981 148 R CA 0.198 56.176 56.100 -0.203 0.000 1.139 148 R CB 0.291 30.504 30.300 -0.145 0.000 1.677 148 R HN 0.668 nan 8.270 nan 0.000 0.554 149 G N 1.585 110.462 108.800 0.128 0.000 2.533 149 G HA2 0.589 4.549 3.960 -0.000 0.000 0.304 149 G HA3 0.589 4.549 3.960 -0.000 0.000 0.304 149 G C -0.924 174.100 174.900 0.207 0.000 1.263 149 G CA -0.548 44.647 45.100 0.159 0.000 0.964 149 G HN 0.057 nan 8.290 nan 0.000 0.479 150 V N -1.342 118.658 119.914 0.143 0.000 2.932 150 V HA 0.805 4.925 4.120 -0.000 0.000 0.307 150 V C -2.651 173.451 176.094 0.014 0.000 1.147 150 V CA -2.218 60.153 62.300 0.119 0.000 0.951 150 V CB 2.041 33.900 31.823 0.060 0.000 1.031 150 V HN 0.717 nan 8.190 nan 0.000 0.426 151 P HA 0.653 nan 4.420 nan 0.000 0.275 151 P C -0.485 176.936 177.300 0.202 0.000 1.227 151 P CA 0.206 63.353 63.100 0.080 0.000 0.781 151 P CB 1.588 33.196 31.700 -0.153 0.000 0.906 152 A N 3.043 126.064 122.820 0.335 0.000 2.572 152 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 152 A C -1.225 176.578 177.584 0.365 0.000 1.072 152 A CA -0.747 51.495 52.037 0.341 0.000 0.691 152 A CB 1.873 21.137 19.000 0.441 0.000 1.291 152 A HN 0.601 nan 8.150 nan 0.000 0.404 153 M N 1.355 121.023 119.600 0.113 0.000 2.324 153 M HA 0.723 5.203 4.480 -0.000 0.000 0.288 153 M C -2.281 173.884 176.300 -0.225 0.000 1.097 153 M CA -0.338 55.026 55.300 0.108 0.000 0.928 153 M CB 1.375 34.083 32.600 0.180 0.000 1.648 153 M HN 0.594 nan 8.290 nan 0.000 0.460 154 F N 4.111 124.133 119.950 0.121 0.000 2.477 154 F HA 0.595 5.122 4.527 -0.000 0.000 0.335 154 F C -0.500 175.333 175.800 0.056 0.000 1.130 154 F CA -0.813 57.252 58.000 0.108 0.000 0.948 154 F CB 1.759 40.849 39.000 0.151 0.000 1.154 154 F HN 0.155 nan 8.300 nan 0.000 0.439 155 V N 3.917 123.938 119.914 0.177 0.000 2.427 155 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 155 V C 0.309 176.491 176.094 0.147 0.000 1.034 155 V CA -1.061 61.316 62.300 0.129 0.000 0.893 155 V CB 1.246 33.119 31.823 0.083 0.000 0.982 155 V HN 0.866 nan 8.190 nan 0.000 0.452 156 N N 3.383 122.136 118.700 0.090 0.000 2.681 156 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 156 N C 1.240 176.760 175.510 0.017 0.000 1.133 156 N CA 1.284 54.364 53.050 0.050 0.000 0.732 156 N CB -0.944 37.580 38.487 0.061 0.000 1.107 156 N HN 1.537 nan 8.380 nan 0.000 0.559 157 G N -1.397 107.443 108.800 0.066 0.000 2.296 157 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.282 157 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.282 157 G C 0.772 175.658 174.900 -0.023 0.000 1.014 157 G CA 2.069 47.202 45.100 0.056 0.000 0.812 157 G HN 1.050 nan 8.290 nan 0.000 0.508 158 K N -2.051 118.271 120.400 -0.131 0.000 2.589 158 K HA 0.607 4.927 4.320 -0.000 0.000 0.218 158 K C 0.086 176.323 176.600 -0.604 0.000 1.468 158 K CA 0.844 56.881 56.287 -0.417 0.000 1.002 158 K CB 0.684 32.780 32.500 -0.674 0.000 1.200 158 K HN 0.661 nan 8.250 nan 0.000 0.614 159 Y N 0.169 120.532 120.300 0.106 0.000 2.492 159 Y HA 0.579 5.129 4.550 -0.000 0.000 0.346 159 Y C -0.204 175.699 175.900 0.005 0.000 0.997 159 Y CA -1.527 56.604 58.100 0.052 0.000 1.025 159 Y CB 2.467 40.928 38.460 0.002 0.000 1.263 159 Y HN 0.163 nan 8.280 nan 0.000 0.454 160 Q N 3.392 123.226 119.800 0.056 0.000 2.325 160 Q HA 0.510 4.850 4.340 -0.000 0.000 0.270 160 Q C -1.539 174.338 176.000 -0.205 0.000 1.020 160 Q CA -0.669 54.941 55.803 -0.321 0.000 0.785 160 Q CB 1.349 29.840 28.738 -0.410 0.000 1.259 160 Q HN 0.816 nan 8.270 nan 0.000 0.452 161 L N 3.602 124.674 121.223 -0.252 0.000 2.453 161 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 161 L C 0.498 177.330 176.870 -0.064 0.000 1.182 161 L CA 0.093 54.818 54.840 -0.191 0.000 0.858 161 L CB 0.248 42.094 42.059 -0.354 0.000 1.120 161 L HN 0.600 nan 8.230 nan 0.000 0.474 162 N N 5.534 124.232 118.700 -0.003 0.000 2.696 162 N HA 0.208 4.948 4.740 -0.000 0.000 0.246 162 N C -1.865 173.754 175.510 0.182 0.000 1.057 162 N CA -1.612 51.492 53.050 0.089 0.000 0.867 162 N CB 1.760 40.286 38.487 0.065 0.000 1.141 162 N HN 0.320 nan 8.380 nan 0.000 0.517 163 P HA -0.138 nan 4.420 nan 0.000 0.222 163 P C 1.318 178.849 177.300 0.385 0.000 1.147 163 P CA 1.269 64.696 63.100 0.545 0.000 0.790 163 P CB 0.282 32.455 31.700 0.789 0.000 0.780 164 Q N 0.670 120.613 119.800 0.238 0.000 2.234 164 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 164 Q C 2.131 178.212 176.000 0.135 0.000 0.980 164 Q CA 1.789 57.684 55.803 0.152 0.000 0.869 164 Q CB -1.863 26.938 28.738 0.106 0.000 0.912 164 Q HN 0.429 nan 8.270 nan 0.000 0.436 165 G N -0.295 108.592 108.800 0.146 0.000 3.562 165 G HA2 0.494 4.454 3.960 -0.000 0.000 0.279 165 G HA3 0.494 4.454 3.960 -0.000 0.000 0.279 165 G C -0.014 174.970 174.900 0.139 0.000 1.314 165 G CA -0.269 44.898 45.100 0.112 0.000 1.189 165 G HN 0.420 nan 8.290 nan 0.000 0.562 166 M N -0.211 119.513 119.600 0.206 0.000 2.501 166 M HA 0.250 4.730 4.480 -0.000 0.000 0.293 166 M C -1.456 174.989 176.300 0.243 0.000 1.192 166 M CA -0.953 54.506 55.300 0.265 0.000 0.886 166 M CB 2.688 35.560 32.600 0.454 0.000 1.710 166 M HN -0.086 nan 8.290 nan 0.000 0.457 167 D N 1.471 121.993 120.400 0.204 0.000 2.434 167 D HA 0.080 4.720 4.640 -0.000 0.000 0.252 167 D C 0.578 176.969 176.300 0.152 0.000 1.185 167 D CA 0.654 54.736 54.000 0.137 0.000 0.886 167 D CB 0.853 41.714 40.800 0.101 0.000 1.148 167 D HN 0.675 nan 8.370 nan 0.000 0.483 168 T N -0.784 113.781 114.554 0.019 0.000 3.174 168 T HA 0.060 4.410 4.350 -0.000 0.000 0.269 168 T C 1.515 176.183 174.700 -0.053 0.000 1.017 168 T CA 0.147 62.184 62.100 -0.107 0.000 0.899 168 T CB -0.139 68.577 68.868 -0.254 0.000 1.077 168 T HN 0.227 nan 8.240 nan 0.000 0.552 169 S N 1.030 116.729 115.700 -0.002 0.000 2.436 169 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 169 S C 0.839 175.444 174.600 0.008 0.000 1.014 169 S CA -0.047 58.153 58.200 -0.001 0.000 0.950 169 S CB -0.323 62.882 63.200 0.008 0.000 0.784 169 S HN 0.541 nan 8.310 nan 0.000 0.504 170 N N -0.146 118.572 118.700 0.031 0.000 2.352 170 N HA 0.365 5.105 4.740 -0.000 0.000 0.291 170 N C 0.418 175.973 175.510 0.074 0.000 1.040 170 N CA -0.351 52.723 53.050 0.040 0.000 0.864 170 N CB 1.637 40.149 38.487 0.040 0.000 1.440 170 N HN 0.141 nan 8.380 nan 0.000 0.483 171 M N 1.284 120.920 119.600 0.061 0.000 2.065 171 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 171 M C 0.797 177.169 176.300 0.120 0.000 1.069 171 M CA 1.702 57.060 55.300 0.095 0.000 1.110 171 M CB -0.184 32.450 32.600 0.057 0.000 1.328 171 M HN 0.512 nan 8.290 nan 0.000 0.405 172 D N 0.130 120.570 120.400 0.067 0.000 2.133 172 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 172 D C 2.083 178.411 176.300 0.047 0.000 0.997 172 D CA 1.375 55.400 54.000 0.042 0.000 0.840 172 D CB -0.509 40.304 40.800 0.022 0.000 0.947 172 D HN 0.192 nan 8.370 nan 0.000 0.452 173 V N 1.157 121.112 119.914 0.068 0.000 2.295 173 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 173 V C 2.202 178.357 176.094 0.101 0.000 1.049 173 V CA 1.399 63.741 62.300 0.070 0.000 1.024 173 V CB -0.642 31.224 31.823 0.073 0.000 0.648 173 V HN 0.061 nan 8.190 nan 0.000 0.447 174 F N 1.116 121.069 119.950 0.005 0.000 2.069 174 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 174 F C 2.256 178.064 175.800 0.013 0.000 1.113 174 F CA 2.063 60.073 58.000 0.016 0.000 1.214 174 F CB -0.726 38.272 39.000 -0.003 0.000 0.978 174 F HN -0.020 nan 8.300 nan 0.000 0.474 175 V N 1.300 121.096 119.914 -0.197 0.000 2.252 175 V HA -0.381 3.738 4.120 -0.000 0.000 0.249 175 V C 2.593 178.567 176.094 -0.199 0.000 1.056 175 V CA 2.376 64.489 62.300 -0.312 0.000 1.022 175 V CB -1.166 30.577 31.823 -0.132 0.000 0.641 175 V HN 0.543 nan 8.190 nan 0.000 0.445 176 Q N 0.253 119.997 119.800 -0.093 0.000 2.096 176 Q HA -0.316 4.024 4.340 -0.000 0.000 0.204 176 Q C 2.310 178.287 176.000 -0.038 0.000 0.982 176 Q CA 2.534 58.308 55.803 -0.048 0.000 0.850 176 Q CB -0.277 28.450 28.738 -0.018 0.000 0.901 176 Q HN 0.783 nan 8.270 nan 0.000 0.422 177 Q N -1.069 118.704 119.800 -0.045 0.000 2.167 177 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 177 Q C 1.891 177.871 176.000 -0.035 0.000 0.970 177 Q CA 1.291 57.090 55.803 -0.007 0.000 0.855 177 Q CB -0.158 28.592 28.738 0.020 0.000 0.911 177 Q HN 0.491 nan 8.270 nan 0.000 0.438 178 Y N -0.005 120.102 120.300 -0.322 0.000 2.163 178 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 178 Y C 2.114 177.883 175.900 -0.219 0.000 1.136 178 Y CA 1.580 59.467 58.100 -0.355 0.000 1.147 178 Y CB -0.385 37.673 38.460 -0.670 0.000 0.987 178 Y HN 0.211 nan 8.280 nan 0.000 0.509 179 A N 0.055 122.884 122.820 0.016 0.000 1.908 179 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 179 A C 1.946 179.500 177.584 -0.051 0.000 1.181 179 A CA 2.091 54.123 52.037 -0.009 0.000 0.627 179 A CB -0.842 18.147 19.000 -0.018 0.000 0.818 179 A HN 0.542 nan 8.150 nan 0.000 0.445 180 D N -0.533 119.848 120.400 -0.031 0.000 2.117 180 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 180 D C 2.001 178.223 176.300 -0.129 0.000 0.987 180 D CA 1.834 55.830 54.000 -0.006 0.000 0.829 180 D CB -0.664 40.200 40.800 0.107 0.000 0.961 180 D HN 0.421 nan 8.370 nan 0.000 0.460 181 T N 0.910 115.336 114.554 -0.214 0.000 2.759 181 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 181 T C 2.298 176.806 174.700 -0.319 0.000 1.042 181 T CA 0.786 62.603 62.100 -0.471 0.000 1.140 181 T CB -0.282 68.383 68.868 -0.339 0.000 0.864 181 T HN -0.005 nan 8.240 nan 0.000 0.455 182 V N 1.826 121.594 119.914 -0.244 0.000 2.261 182 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 182 V C 3.086 179.101 176.094 -0.133 0.000 1.047 182 V CA 2.272 64.468 62.300 -0.174 0.000 1.015 182 V CB -1.305 30.447 31.823 -0.119 0.000 0.642 182 V HN 0.602 nan 8.190 nan 0.000 0.446 183 K N -0.229 120.109 120.400 -0.105 0.000 2.103 183 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 183 K C 2.058 178.600 176.600 -0.097 0.000 1.048 183 K CA 2.099 58.340 56.287 -0.076 0.000 0.930 183 K CB -1.317 31.159 32.500 -0.039 0.000 0.716 183 K HN 0.721 nan 8.250 nan 0.000 0.444 184 Y N 0.934 121.066 120.300 -0.280 0.000 2.145 184 Y HA -0.054 4.496 4.550 -0.000 0.000 0.286 184 Y C 1.982 177.714 175.900 -0.279 0.000 1.145 184 Y CA 1.849 59.748 58.100 -0.336 0.000 1.148 184 Y CB -0.155 37.860 38.460 -0.741 0.000 0.981 184 Y HN 0.109 nan 8.280 nan 0.000 0.507 185 L N -0.551 120.411 121.223 -0.436 0.000 2.291 185 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 185 L C 2.330 179.052 176.870 -0.247 0.000 1.120 185 L CA 1.126 55.702 54.840 -0.440 0.000 0.799 185 L CB -0.548 41.372 42.059 -0.231 0.000 0.925 185 L HN 0.146 nan 8.230 nan 0.000 0.446 186 S N -0.298 115.293 115.700 -0.181 0.000 2.453 186 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 186 S C 1.603 176.136 174.600 -0.112 0.000 1.005 186 S CA 0.970 59.107 58.200 -0.105 0.000 0.949 186 S CB -0.080 63.073 63.200 -0.077 0.000 0.774 186 S HN 0.501 nan 8.310 nan 0.000 0.510 187 E N 0.897 120.994 120.200 -0.172 0.000 2.472 187 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 187 E C 0.963 177.462 176.600 -0.168 0.000 1.033 187 E CA 0.160 56.474 56.400 -0.144 0.000 0.886 187 E CB 0.061 29.684 29.700 -0.127 0.000 0.944 187 E HN 0.480 nan 8.360 nan 0.000 0.492 188 K N 0.000 120.255 120.400 -0.242 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 188 K CB 0.000 32.305 32.500 -0.325 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543