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 3dks_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 TVKYLSE 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 0.000 177.255 177.584 -0.548 0.000 1.274 1 A CA 0.000 51.797 52.037 -0.400 0.000 0.836 1 A CB 0.000 18.902 19.000 -0.164 0.000 0.831 2 Q N 0.625 120.084 119.800 -0.568 0.000 2.360 2 Q HA 0.615 4.953 4.340 -0.004 0.000 0.254 2 Q C -1.721 173.928 176.000 -0.584 0.000 0.975 2 Q CA -0.066 55.480 55.803 -0.427 0.000 0.912 2 Q CB 0.027 28.628 28.738 -0.228 0.000 1.212 2 Q HN 0.404 nan 8.270 nan 0.000 0.452 3 Y N 2.173 122.312 120.300 -0.269 0.000 2.331 3 Y HA 0.486 5.034 4.550 -0.003 0.000 0.338 3 Y C -0.094 175.759 175.900 -0.078 0.000 0.992 3 Y CA -0.660 57.283 58.100 -0.262 0.000 1.121 3 Y CB 1.636 39.658 38.460 -0.730 0.000 1.184 3 Y HN 0.542 nan 8.280 nan 0.000 0.469 4 E N 1.437 121.668 120.200 0.052 0.000 2.272 4 E HA 0.152 4.500 4.350 -0.004 0.000 0.269 4 E C -1.627 174.733 176.600 -0.400 0.000 0.877 4 E CA -1.166 55.196 56.400 -0.065 0.000 0.755 4 E CB 2.119 31.775 29.700 -0.073 0.000 1.192 4 E HN 0.576 nan 8.360 nan 0.000 0.422 5 D N 0.544 120.657 120.400 -0.478 0.000 2.533 5 D HA 0.137 4.775 4.640 -0.004 0.000 0.236 5 D C 1.073 177.163 176.300 -0.351 0.000 1.137 5 D CA 2.302 55.908 54.000 -0.657 0.000 0.867 5 D CB 0.441 41.122 40.800 -0.199 0.000 1.170 5 D HN 0.636 nan 8.370 nan 0.000 0.474 6 G N 1.799 110.404 108.800 -0.326 0.000 2.234 6 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.235 6 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.235 6 G C 1.005 175.830 174.900 -0.126 0.000 0.997 6 G CA 1.117 46.125 45.100 -0.153 0.000 0.623 6 G HN 0.869 nan 8.290 nan 0.000 0.514 7 K N -0.604 119.690 120.400 -0.176 0.000 2.467 7 K HA 0.520 4.837 4.320 -0.004 0.000 0.231 7 K C 2.041 178.620 176.600 -0.035 0.000 1.065 7 K CA 1.580 57.814 56.287 -0.088 0.000 1.004 7 K CB -0.831 31.620 32.500 -0.082 0.000 1.309 7 K HN 0.355 nan 8.250 nan 0.000 0.462 8 Q N -0.432 119.373 119.800 0.008 0.000 2.435 8 Q HA 0.171 4.509 4.340 -0.004 0.000 0.207 8 Q C -0.124 175.982 176.000 0.178 0.000 0.956 8 Q CA 0.890 56.769 55.803 0.126 0.000 0.917 8 Q CB -0.086 28.805 28.738 0.256 0.000 0.997 8 Q HN 0.765 nan 8.270 nan 0.000 0.497 9 Y N -3.773 116.546 120.300 0.031 0.000 2.656 9 Y HA 0.684 5.231 4.550 -0.004 0.000 0.334 9 Y C -0.846 175.097 175.900 0.072 0.000 1.179 9 Y CA -1.424 56.694 58.100 0.031 0.000 1.050 9 Y CB 0.712 39.182 38.460 0.015 0.000 1.308 9 Y HN -0.132 nan 8.280 nan 0.000 0.456 10 T N -1.327 113.359 114.554 0.220 0.000 2.916 10 T HA 0.729 5.077 4.350 -0.004 0.000 0.292 10 T C -0.952 173.984 174.700 0.392 0.000 1.064 10 T CA -0.923 61.278 62.100 0.168 0.000 1.011 10 T CB 1.660 70.594 68.868 0.110 0.000 1.152 10 T HN 0.746 nan 8.240 nan 0.000 0.510 11 T N 2.269 117.009 114.554 0.309 0.000 2.771 11 T HA 0.485 4.832 4.350 -0.004 0.000 0.281 11 T C 0.222 175.020 174.700 0.163 0.000 0.982 11 T CA -0.702 61.585 62.100 0.311 0.000 0.978 11 T CB 0.563 69.625 68.868 0.322 0.000 0.930 11 T HN 0.506 nan 8.240 nan 0.000 0.447 12 L N 3.421 124.711 121.223 0.111 0.000 2.499 12 L HA 0.108 4.446 4.340 -0.004 0.000 0.273 12 L C 1.958 178.855 176.870 0.045 0.000 1.195 12 L CA -0.082 54.811 54.840 0.087 0.000 0.882 12 L CB 0.431 42.530 42.059 0.067 0.000 1.133 12 L HN 0.809 nan 8.230 nan 0.000 0.483 13 E N 2.497 122.725 120.200 0.046 0.000 2.058 13 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 13 E C 0.087 176.694 176.600 0.012 0.000 0.997 13 E CA 1.400 57.817 56.400 0.029 0.000 0.801 13 E CB 0.096 29.811 29.700 0.025 0.000 0.746 13 E HN 0.474 nan 8.360 nan 0.000 0.450 14 K N 1.632 122.035 120.400 0.004 0.000 2.478 14 K HA 0.284 4.602 4.320 -0.004 0.000 0.236 14 K C -2.603 173.984 176.600 -0.021 0.000 1.021 14 K CA -1.761 54.520 56.287 -0.009 0.000 1.010 14 K CB 1.634 34.128 32.500 -0.010 0.000 1.331 14 K HN -0.077 nan 8.250 nan 0.000 0.470 15 P HA -0.062 nan 4.420 nan 0.000 0.266 15 P C -0.519 176.757 177.300 -0.040 0.000 1.193 15 P CA -0.248 62.818 63.100 -0.056 0.000 0.770 15 P CB 0.569 32.221 31.700 -0.080 0.000 0.836 16 V N 2.437 122.327 119.914 -0.040 0.000 2.407 16 V HA 0.449 4.567 4.120 -0.004 0.000 0.278 16 V C 0.632 176.716 176.094 -0.016 0.000 1.037 16 V CA -0.782 61.502 62.300 -0.026 0.000 0.900 16 V CB 0.771 32.577 31.823 -0.028 0.000 0.983 16 V HN 0.676 nan 8.190 nan 0.000 0.459 17 A N 3.810 126.625 122.820 -0.009 0.000 2.401 17 A HA 0.580 4.897 4.320 -0.004 0.000 0.259 17 A C 1.416 179.004 177.584 0.007 0.000 1.103 17 A CA 0.458 52.493 52.037 -0.003 0.000 0.789 17 A CB -0.075 18.924 19.000 -0.002 0.000 1.035 17 A HN 2.140 nan 8.150 nan 0.000 0.491 18 G N 0.557 109.363 108.800 0.009 0.000 2.155 18 G HA2 0.122 4.079 3.960 -0.004 0.000 0.257 18 G HA3 0.122 4.079 3.960 -0.004 0.000 0.257 18 G C 0.615 175.533 174.900 0.030 0.000 0.983 18 G CA 0.550 45.661 45.100 0.019 0.000 0.676 18 G HN 2.141 nan 8.290 nan 0.000 0.528 19 A N 0.305 123.141 122.820 0.027 0.000 2.425 19 A HA 0.644 4.962 4.320 -0.004 0.000 0.242 19 A C -0.831 176.770 177.584 0.029 0.000 1.077 19 A CA -0.335 51.725 52.037 0.038 0.000 0.781 19 A CB 0.088 19.105 19.000 0.030 0.000 1.020 19 A HN 0.267 nan 8.150 nan 0.000 0.494 20 P HA 0.132 nan 4.420 nan 0.000 0.270 20 P C 0.458 177.759 177.300 0.001 0.000 1.223 20 P CA -0.197 62.899 63.100 -0.006 0.000 0.785 20 P CB 0.424 32.081 31.700 -0.073 0.000 0.923 21 Q N -0.256 119.542 119.800 -0.003 0.000 2.061 21 Q HA -0.042 4.296 4.340 -0.004 0.000 0.204 21 Q C -0.057 175.951 176.000 0.013 0.000 0.984 21 Q CA 1.113 56.918 55.803 0.003 0.000 0.846 21 Q CB -0.069 28.665 28.738 -0.006 0.000 0.902 21 Q HN 0.216 nan 8.270 nan 0.000 0.421 22 V N 1.222 121.136 119.914 0.000 0.000 2.482 22 V HA 0.303 4.421 4.120 -0.004 0.000 0.295 22 V C -1.356 174.727 176.094 -0.019 0.000 1.026 22 V CA -0.681 61.627 62.300 0.014 0.000 0.856 22 V CB 1.744 33.572 31.823 0.008 0.000 1.001 22 V HN 0.100 nan 8.190 nan 0.000 0.424 23 L N 4.359 125.592 121.223 0.016 0.000 2.342 23 L HA 0.643 4.981 4.340 -0.004 0.000 0.276 23 L C -0.319 176.540 176.870 -0.018 0.000 0.997 23 L CA 0.011 54.784 54.840 -0.110 0.000 0.838 23 L CB 1.636 43.600 42.059 -0.159 0.000 1.224 23 L HN 0.782 nan 8.230 nan 0.000 0.416 24 E N 3.857 123.992 120.200 -0.107 0.000 2.175 24 E HA 0.451 4.799 4.350 -0.004 0.000 0.278 24 E C -1.518 175.049 176.600 -0.054 0.000 0.969 24 E CA -0.556 55.874 56.400 0.049 0.000 0.796 24 E CB 0.911 30.664 29.700 0.088 0.000 1.104 24 E HN 0.516 nan 8.360 nan 0.000 0.395 25 F N 4.543 124.659 119.950 0.276 0.000 2.480 25 F HA 0.517 5.041 4.527 -0.005 0.000 0.329 25 F C -0.212 175.720 175.800 0.220 0.000 1.091 25 F CA -0.649 57.501 58.000 0.250 0.000 0.972 25 F CB 1.066 40.217 39.000 0.251 0.000 1.150 25 F HN 0.410 nan 8.300 nan 0.000 0.467 26 F N -0.129 119.821 119.950 0.001 0.000 2.711 26 F HA 0.789 5.314 4.527 -0.004 0.000 0.313 26 F C -1.176 174.348 175.800 -0.461 0.000 1.141 26 F CA -1.363 56.530 58.000 -0.179 0.000 0.941 26 F CB 1.473 40.345 39.000 -0.214 0.000 1.349 26 F HN 0.322 nan 8.300 nan 0.000 0.464 27 S N 0.590 115.977 115.700 -0.522 0.000 2.536 27 S HA 0.540 5.008 4.470 -0.004 0.000 0.287 27 S C -0.225 174.252 174.600 -0.206 0.000 1.101 27 S CA -0.539 57.197 58.200 -0.772 0.000 0.950 27 S CB 0.755 63.718 63.200 -0.394 0.000 1.056 27 S HN 0.589 nan 8.310 nan 0.000 0.481 28 F N 2.444 122.379 119.950 -0.025 0.000 2.546 28 F HA 0.168 4.693 4.527 -0.004 0.000 0.298 28 F C 1.169 176.940 175.800 -0.047 0.000 1.120 28 F CA 0.612 58.453 58.000 -0.265 0.000 1.456 28 F CB -0.281 38.454 39.000 -0.442 0.000 1.088 28 F HN 0.593 nan 8.300 nan 0.000 0.572 29 F N -1.342 118.770 119.950 0.270 0.000 2.664 29 F HA 0.083 4.608 4.527 -0.004 0.000 0.296 29 F C 1.538 177.463 175.800 0.209 0.000 1.125 29 F CA -0.422 57.705 58.000 0.211 0.000 1.444 29 F CB -0.612 38.459 39.000 0.118 0.000 1.114 29 F HN -0.186 nan 8.300 nan 0.000 0.576 30 C N 4.538 124.074 119.300 0.392 0.000 2.482 30 C HA 0.232 4.690 4.460 -0.004 0.000 0.378 30 C C -0.471 174.694 174.990 0.291 0.000 1.284 30 C CA -1.776 57.412 59.018 0.284 0.000 1.826 30 C CB 0.363 28.218 27.740 0.192 0.000 2.473 30 C HN 0.148 nan 8.230 nan 0.000 0.562 31 P HA -0.139 nan 4.420 nan 0.000 0.219 31 P C 1.071 178.473 177.300 0.171 0.000 1.150 31 P CA 1.592 64.781 63.100 0.147 0.000 0.814 31 P CB -0.010 31.738 31.700 0.081 0.000 0.787 32 H N -0.395 118.690 119.070 0.025 0.000 2.436 32 H HA 0.013 4.566 4.556 -0.004 0.000 0.294 32 H C 1.863 177.122 175.328 -0.114 0.000 1.048 32 H CA 1.026 57.043 56.048 -0.051 0.000 1.353 32 H CB -0.896 28.788 29.762 -0.130 0.000 1.414 32 H HN 0.036 nan 8.280 nan 0.000 0.536 33 C N -0.142 119.122 119.300 -0.061 0.000 2.429 33 C HA -0.145 4.312 4.460 -0.004 0.000 0.277 33 C C 2.446 177.322 174.990 -0.190 0.000 1.262 33 C CA 1.125 60.118 59.018 -0.041 0.000 1.733 33 C CB -1.304 26.596 27.740 0.267 0.000 2.010 33 C HN 0.675 nan 8.230 nan 0.000 0.483 34 Y N 1.935 121.997 120.300 -0.397 0.000 2.128 34 Y HA -0.271 4.277 4.550 -0.004 0.000 0.284 34 Y C 2.670 178.287 175.900 -0.471 0.000 1.154 34 Y CA 2.353 59.964 58.100 -0.815 0.000 1.149 34 Y CB -0.758 37.480 38.460 -0.370 0.000 0.976 34 Y HN 0.301 nan 8.280 nan 0.000 0.505 35 Q N -0.332 119.490 119.800 0.036 0.000 2.061 35 Q HA -0.204 4.134 4.340 -0.004 0.000 0.204 35 Q C 2.002 177.953 176.000 -0.082 0.000 0.984 35 Q CA 2.304 58.114 55.803 0.012 0.000 0.846 35 Q CB -0.817 27.970 28.738 0.083 0.000 0.902 35 Q HN 0.488 nan 8.270 nan 0.000 0.421 36 F N 0.306 120.023 119.950 -0.389 0.000 2.126 36 F HA -0.123 4.402 4.527 -0.004 0.000 0.299 36 F C 2.321 177.896 175.800 -0.374 0.000 1.096 36 F CA 1.693 59.474 58.000 -0.364 0.000 1.255 36 F CB -0.609 38.193 39.000 -0.331 0.000 0.997 36 F HN 0.275 nan 8.300 nan 0.000 0.479 37 E N 0.018 120.053 120.200 -0.274 0.000 2.042 37 E HA -0.097 4.250 4.350 -0.004 0.000 0.189 37 E C 1.961 178.237 176.600 -0.540 0.000 0.974 37 E CA 1.376 57.558 56.400 -0.363 0.000 0.806 37 E CB -0.185 29.284 29.700 -0.385 0.000 0.769 37 E HN 0.235 nan 8.360 nan 0.000 0.451 38 E N -0.321 119.473 120.200 -0.676 0.000 2.318 38 E HA 0.018 4.366 4.350 -0.004 0.000 0.193 38 E C 1.887 178.116 176.600 -0.617 0.000 0.998 38 E CA 0.644 56.656 56.400 -0.648 0.000 0.859 38 E CB 0.694 29.882 29.700 -0.853 0.000 0.812 38 E HN 0.214 nan 8.360 nan 0.000 0.492 39 V N 0.285 119.884 119.914 -0.524 0.000 2.721 39 V HA -0.045 4.073 4.120 -0.004 0.000 0.236 39 V C 1.931 177.825 176.094 -0.332 0.000 1.116 39 V CA 0.409 62.520 62.300 -0.314 0.000 1.148 39 V CB -0.112 31.648 31.823 -0.104 0.000 0.886 39 V HN 0.071 nan 8.190 nan 0.000 0.490 40 L N -0.435 120.604 121.223 -0.307 0.000 2.240 40 L HA 0.191 4.529 4.340 -0.004 0.000 0.211 40 L C 0.941 177.702 176.870 -0.182 0.000 1.106 40 L CA 0.972 55.690 54.840 -0.203 0.000 0.793 40 L CB -1.055 40.867 42.059 -0.228 0.000 0.927 40 L HN 0.465 nan 8.230 nan 0.000 0.446 41 H N -1.262 117.703 119.070 -0.175 0.000 2.677 41 H HA -0.172 4.382 4.556 -0.004 0.000 0.321 41 H C 1.551 176.752 175.328 -0.212 0.000 1.171 41 H CA 0.402 56.352 56.048 -0.164 0.000 1.139 41 H CB -1.194 28.500 29.762 -0.114 0.000 1.515 41 H HN 0.173 nan 8.280 nan 0.000 0.423 42 I N 0.039 120.442 120.570 -0.278 0.000 2.127 42 I HA -0.246 3.922 4.170 -0.004 0.000 0.241 42 I C 2.265 178.263 176.117 -0.198 0.000 1.075 42 I CA 1.633 62.683 61.300 -0.416 0.000 1.334 42 I CB -0.771 36.700 38.000 -0.882 0.000 1.040 42 I HN 0.255 nan 8.210 nan 0.000 0.405 43 S N 0.697 116.330 115.700 -0.112 0.000 2.370 43 S HA -0.189 4.279 4.470 -0.004 0.000 0.226 43 S C 1.585 176.172 174.600 -0.022 0.000 1.033 43 S CA 1.446 59.623 58.200 -0.038 0.000 1.011 43 S CB -0.308 62.880 63.200 -0.021 0.000 0.852 43 S HN 0.438 nan 8.310 nan 0.000 0.457 44 D N 1.545 121.936 120.400 -0.015 0.000 2.097 44 D HA -0.046 4.592 4.640 -0.004 0.000 0.195 44 D C 1.831 178.115 176.300 -0.028 0.000 0.989 44 D CA 0.827 54.816 54.000 -0.017 0.000 0.827 44 D CB -0.526 40.259 40.800 -0.025 0.000 0.966 44 D HN 0.295 nan 8.370 nan 0.000 0.456 45 N N 0.354 119.032 118.700 -0.038 0.000 2.188 45 N HA -0.087 4.651 4.740 -0.004 0.000 0.184 45 N C 2.032 177.524 175.510 -0.030 0.000 1.018 45 N CA 0.436 53.461 53.050 -0.043 0.000 0.858 45 N CB 0.024 38.472 38.487 -0.064 0.000 0.989 45 N HN 0.069 nan 8.380 nan 0.000 0.426 46 V N 1.871 121.772 119.914 -0.021 0.000 2.295 46 V HA -0.216 3.902 4.120 -0.004 0.000 0.246 46 V C 2.525 178.618 176.094 -0.002 0.000 1.049 46 V CA 1.503 63.809 62.300 0.009 0.000 1.024 46 V CB -0.457 31.396 31.823 0.051 0.000 0.648 46 V HN 0.307 nan 8.190 nan 0.000 0.447 47 K N 0.259 120.655 120.400 -0.006 0.000 2.063 47 K HA -0.239 4.079 4.320 -0.004 0.000 0.208 47 K C 2.205 178.798 176.600 -0.012 0.000 1.048 47 K CA 1.690 57.973 56.287 -0.007 0.000 0.928 47 K CB -0.158 32.338 32.500 -0.006 0.000 0.713 47 K HN 0.387 nan 8.250 nan 0.000 0.442 48 K N 0.178 120.568 120.400 -0.016 0.000 2.211 48 K HA -0.142 4.176 4.320 -0.004 0.000 0.204 48 K C 1.509 178.100 176.600 -0.014 0.000 1.047 48 K CA 1.337 57.613 56.287 -0.017 0.000 0.935 48 K CB 0.068 32.555 32.500 -0.022 0.000 0.728 48 K HN 0.122 nan 8.250 nan 0.000 0.452 49 K N 0.156 120.548 120.400 -0.013 0.000 2.358 49 K HA 0.202 4.520 4.320 -0.004 0.000 0.200 49 K C -0.010 176.581 176.600 -0.016 0.000 1.030 49 K CA -0.219 56.061 56.287 -0.012 0.000 1.097 49 K CB 0.524 33.018 32.500 -0.009 0.000 0.862 49 K HN 0.004 nan 8.250 nan 0.000 0.534 50 L N 2.642 123.855 121.223 -0.017 0.000 2.439 50 L HA 0.154 4.491 4.340 -0.004 0.000 0.269 50 L C -1.985 174.872 176.870 -0.022 0.000 1.179 50 L CA -1.865 52.962 54.840 -0.022 0.000 0.828 50 L CB 0.111 42.159 42.059 -0.018 0.000 1.106 50 L HN -0.107 nan 8.230 nan 0.000 0.467 51 P HA 0.020 nan 4.420 nan 0.000 0.271 51 P C -0.704 176.584 177.300 -0.021 0.000 1.233 51 P CA -0.410 62.674 63.100 -0.026 0.000 0.789 51 P CB 0.357 32.036 31.700 -0.035 0.000 0.951 52 E N 0.521 120.711 120.200 -0.017 0.000 2.413 52 E HA 0.214 4.562 4.350 -0.004 0.000 0.263 52 E C 1.422 178.013 176.600 -0.015 0.000 1.015 52 E CA 1.062 57.454 56.400 -0.014 0.000 0.916 52 E CB -0.190 29.503 29.700 -0.012 0.000 0.947 52 E HN 0.788 nan 8.360 nan 0.000 0.440 53 G N 1.537 110.330 108.800 -0.012 0.000 2.148 53 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.254 53 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.254 53 G C 0.086 174.978 174.900 -0.012 0.000 0.981 53 G CA 0.303 45.397 45.100 -0.011 0.000 0.670 53 G HN 0.338 nan 8.290 nan 0.000 0.528 54 V N 1.770 121.675 119.914 -0.014 0.000 2.347 54 V HA 0.539 4.657 4.120 -0.004 0.000 0.280 54 V C 0.587 176.674 176.094 -0.011 0.000 1.021 54 V CA -0.182 62.109 62.300 -0.015 0.000 0.847 54 V CB 1.434 33.244 31.823 -0.022 0.000 0.990 54 V HN 0.618 nan 8.190 nan 0.000 0.444 55 K N 5.130 125.524 120.400 -0.009 0.000 2.123 55 K HA 0.818 5.136 4.320 -0.004 0.000 0.248 55 K C -0.752 175.841 176.600 -0.011 0.000 0.969 55 K CA -0.847 55.435 56.287 -0.007 0.000 0.882 55 K CB 1.937 34.435 32.500 -0.004 0.000 1.080 55 K HN 0.466 nan 8.250 nan 0.000 0.441 56 M N 1.521 121.117 119.600 -0.007 0.000 2.404 56 M HA 0.265 4.743 4.480 -0.004 0.000 0.338 56 M C -0.942 175.343 176.300 -0.024 0.000 1.150 56 M CA -0.523 54.770 55.300 -0.012 0.000 1.016 56 M CB 2.412 35.014 32.600 0.003 0.000 1.672 56 M HN 0.724 nan 8.290 nan 0.000 0.448 57 T N 2.460 116.969 114.554 -0.076 0.000 2.861 57 T HA 0.467 4.815 4.350 -0.004 0.000 0.287 57 T C -0.975 173.605 174.700 -0.200 0.000 1.003 57 T CA -0.861 61.147 62.100 -0.154 0.000 0.977 57 T CB 1.825 70.514 68.868 -0.299 0.000 0.996 57 T HN 0.542 nan 8.240 nan 0.000 0.448 58 K N 2.611 122.984 120.400 -0.045 0.000 2.507 58 K HA 0.535 4.853 4.320 -0.004 0.000 0.252 58 K C -1.808 175.094 176.600 0.504 0.000 0.943 58 K CA -0.684 55.673 56.287 0.118 0.000 0.808 58 K CB 1.134 33.771 32.500 0.229 0.000 1.142 58 K HN 0.450 nan 8.250 nan 0.000 0.426 59 Y N 1.723 122.153 120.300 0.216 0.000 2.446 59 Y HA 0.289 4.837 4.550 -0.004 0.000 0.345 59 Y C 0.318 176.248 175.900 0.049 0.000 0.984 59 Y CA -1.194 57.046 58.100 0.233 0.000 1.058 59 Y CB 1.189 39.648 38.460 -0.002 0.000 1.220 59 Y HN 0.547 nan 8.280 nan 0.000 0.455 60 H N 2.149 121.167 119.070 -0.087 0.000 2.505 60 H HA 0.560 5.113 4.556 -0.004 0.000 0.351 60 H C -0.773 174.422 175.328 -0.221 0.000 1.151 60 H CA -0.304 55.347 56.048 -0.661 0.000 1.339 60 H CB 1.718 31.073 29.762 -0.680 0.000 1.483 60 H HN 0.561 nan 8.280 nan 0.000 0.558 61 V N 1.677 121.146 119.914 -0.742 0.000 2.769 61 V HA 0.289 4.407 4.120 -0.004 0.000 0.312 61 V C 0.528 176.356 176.094 -0.444 0.000 1.058 61 V CA -0.755 61.239 62.300 -0.509 0.000 0.952 61 V CB 1.757 33.054 31.823 -0.876 0.000 1.019 61 V HN 0.862 nan 8.190 nan 0.000 0.445 62 N N 1.184 119.736 118.700 -0.247 0.000 2.333 62 N HA 0.064 4.802 4.740 -0.004 0.000 0.178 62 N C 1.194 176.664 175.510 -0.067 0.000 1.018 62 N CA 1.328 54.345 53.050 -0.055 0.000 0.882 62 N CB -0.101 38.419 38.487 0.056 0.000 0.984 62 N HN 0.912 nan 8.380 nan 0.000 0.434 63 F N 0.281 120.229 119.950 -0.003 0.000 2.816 63 F HA 0.331 4.855 4.527 -0.004 0.000 0.302 63 F C 0.053 175.836 175.800 -0.027 0.000 1.178 63 F CA -0.147 57.843 58.000 -0.017 0.000 1.421 63 F CB -0.584 38.395 39.000 -0.034 0.000 1.114 63 F HN -0.206 nan 8.300 nan 0.000 0.573 64 M N 0.584 120.143 119.600 -0.069 0.000 2.321 64 M HA 0.569 5.047 4.480 -0.004 0.000 0.315 64 M C 0.790 176.980 176.300 -0.183 0.000 1.052 64 M CA -0.255 54.999 55.300 -0.077 0.000 0.936 64 M CB 2.050 34.620 32.600 -0.050 0.000 1.639 64 M HN 0.214 nan 8.290 nan 0.000 0.433 65 G N 1.585 110.132 108.800 -0.420 0.000 2.132 65 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.234 65 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.234 65 G C 0.529 175.342 174.900 -0.146 0.000 0.989 65 G CA 0.230 44.946 45.100 -0.640 0.000 0.676 65 G HN 1.471 nan 8.290 nan 0.000 0.522 66 G N 0.232 108.998 108.800 -0.056 0.000 2.611 66 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.301 66 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.301 66 G C 0.816 175.757 174.900 0.069 0.000 1.233 66 G CA 1.088 46.196 45.100 0.014 0.000 0.993 66 G HN 0.698 nan 8.290 nan 0.000 0.553 67 D N 0.151 120.596 120.400 0.074 0.000 2.178 67 D HA -0.007 4.631 4.640 -0.004 0.000 0.202 67 D C 2.517 178.904 176.300 0.146 0.000 0.974 67 D CA 0.944 55.004 54.000 0.099 0.000 0.841 67 D CB -0.140 40.709 40.800 0.082 0.000 0.953 67 D HN 0.298 nan 8.370 nan 0.000 0.478 68 L N 0.525 121.851 121.223 0.173 0.000 2.141 68 L HA -0.071 4.266 4.340 -0.004 0.000 0.209 68 L C 2.201 179.271 176.870 0.334 0.000 1.094 68 L CA 1.279 56.269 54.840 0.249 0.000 0.763 68 L CB -0.447 41.802 42.059 0.317 0.000 0.908 68 L HN 0.067 nan 8.230 nan 0.000 0.437 69 G N -0.246 108.775 108.800 0.370 0.000 2.418 69 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 69 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 69 G C 1.634 176.691 174.900 0.261 0.000 1.158 69 G CA 0.484 45.831 45.100 0.412 0.000 0.771 69 G HN 0.318 nan 8.290 nan 0.000 0.545 70 K N 0.307 120.816 120.400 0.181 0.000 2.057 70 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 70 K C 2.085 178.765 176.600 0.134 0.000 1.049 70 K CA 1.270 57.634 56.287 0.129 0.000 0.931 70 K CB -0.118 32.439 32.500 0.096 0.000 0.714 70 K HN 0.136 nan 8.250 nan 0.000 0.440 71 D N 1.133 121.652 120.400 0.198 0.000 2.144 71 D HA -0.115 4.523 4.640 -0.004 0.000 0.199 71 D C 1.954 178.413 176.300 0.266 0.000 0.984 71 D CA 0.913 55.100 54.000 0.313 0.000 0.834 71 D CB -0.120 40.877 40.800 0.329 0.000 0.955 71 D HN 0.116 nan 8.370 nan 0.000 0.465 72 L N 0.587 121.897 121.223 0.145 0.000 2.093 72 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 72 L C 2.474 179.260 176.870 -0.139 0.000 1.085 72 L CA 1.070 55.895 54.840 -0.025 0.000 0.755 72 L CB -0.526 41.443 42.059 -0.150 0.000 0.904 72 L HN 0.013 nan 8.230 nan 0.000 0.435 73 T N -1.245 113.296 114.554 -0.021 0.000 2.720 73 T HA -0.301 4.047 4.350 -0.004 0.000 0.268 73 T C 1.828 176.569 174.700 0.070 0.000 1.037 73 T CA 1.538 63.700 62.100 0.104 0.000 1.144 73 T CB -0.158 68.808 68.868 0.162 0.000 0.864 73 T HN 0.346 nan 8.240 nan 0.000 0.444 74 Q N 0.364 120.132 119.800 -0.052 0.000 2.119 74 Q HA -0.013 4.324 4.340 -0.004 0.000 0.201 74 Q C 2.475 178.368 176.000 -0.178 0.000 0.972 74 Q CA 1.217 56.839 55.803 -0.303 0.000 0.847 74 Q CB -0.261 28.008 28.738 -0.782 0.000 0.903 74 Q HN 0.548 nan 8.270 nan 0.000 0.433 75 A N 0.606 123.511 122.820 0.141 0.000 1.902 75 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 75 A C 1.822 179.630 177.584 0.375 0.000 1.181 75 A CA 1.136 53.346 52.037 0.288 0.000 0.623 75 A CB -1.311 17.930 19.000 0.402 0.000 0.818 75 A HN 0.805 nan 8.150 nan 0.000 0.443 76 W N 0.622 122.034 121.300 0.186 0.000 2.388 76 W HA -0.145 4.512 4.660 -0.005 0.000 0.294 76 W C 2.285 178.916 176.519 0.187 0.000 1.212 76 W CA 1.479 58.988 57.345 0.273 0.000 1.271 76 W CB -0.087 29.530 29.460 0.261 0.000 1.126 76 W HN 0.445 nan 8.180 nan 0.000 0.535 77 A N 0.291 123.165 122.820 0.091 0.000 1.902 77 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 77 A C 2.034 179.547 177.584 -0.118 0.000 1.181 77 A CA 2.152 54.148 52.037 -0.069 0.000 0.623 77 A CB -1.173 17.761 19.000 -0.109 0.000 0.818 77 A HN 0.113 nan 8.150 nan 0.000 0.443 78 V N -0.040 119.807 119.914 -0.113 0.000 2.287 78 V HA -0.300 3.818 4.120 -0.004 0.000 0.248 78 V C 3.078 179.181 176.094 0.015 0.000 1.053 78 V CA 2.089 64.316 62.300 -0.120 0.000 1.027 78 V CB -1.330 30.311 31.823 -0.305 0.000 0.646 78 V HN 0.632 nan 8.190 nan 0.000 0.447 79 A N -0.757 122.140 122.820 0.128 0.000 1.908 79 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 79 A C 2.248 179.713 177.584 -0.198 0.000 1.181 79 A CA 2.437 54.510 52.037 0.059 0.000 0.627 79 A CB -0.487 18.477 19.000 -0.059 0.000 0.818 79 A HN 0.517 nan 8.150 nan 0.000 0.445 80 M N -0.802 118.594 119.600 -0.341 0.000 2.077 80 M HA -0.126 4.352 4.480 -0.004 0.000 0.261 80 M C 2.606 178.836 176.300 -0.117 0.000 1.070 80 M CA 1.458 56.601 55.300 -0.263 0.000 1.125 80 M CB -0.462 31.995 32.600 -0.239 0.000 1.339 80 M HN 0.472 nan 8.290 nan 0.000 0.409 81 A N 0.377 123.142 122.820 -0.090 0.000 1.940 81 A HA -0.138 4.180 4.320 -0.004 0.000 0.219 81 A C 1.988 179.555 177.584 -0.029 0.000 1.176 81 A CA 1.511 53.516 52.037 -0.053 0.000 0.631 81 A CB -0.910 18.053 19.000 -0.061 0.000 0.814 81 A HN 0.506 nan 8.150 nan 0.000 0.446 82 L N -1.365 119.850 121.223 -0.014 0.000 2.558 82 L HA 0.202 4.540 4.340 -0.004 0.000 0.225 82 L C 1.539 178.413 176.870 0.007 0.000 1.128 82 L CA 0.402 55.252 54.840 0.017 0.000 0.868 82 L CB -0.343 41.759 42.059 0.071 0.000 1.006 82 L HN 0.571 nan 8.230 nan 0.000 0.454 83 G N 1.175 109.960 108.800 -0.024 0.000 2.246 83 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.273 83 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.273 83 G C 0.527 175.411 174.900 -0.027 0.000 1.055 83 G CA 0.422 45.502 45.100 -0.034 0.000 0.851 83 G HN 0.356 nan 8.290 nan 0.000 0.500 84 V N -3.504 116.392 119.914 -0.029 0.000 3.085 84 V HA 0.481 4.599 4.120 -0.004 0.000 0.345 84 V C 1.595 177.653 176.094 -0.060 0.000 1.397 84 V CA 0.840 63.126 62.300 -0.023 0.000 1.165 84 V CB 0.351 32.185 31.823 0.018 0.000 1.153 84 V HN 0.250 nan 8.190 nan 0.000 0.495 85 E N 1.097 121.238 120.200 -0.097 0.000 2.097 85 E HA -0.209 4.139 4.350 -0.004 0.000 0.196 85 E C 1.531 178.188 176.600 0.096 0.000 1.000 85 E CA 2.067 58.427 56.400 -0.067 0.000 0.804 85 E CB -0.191 29.437 29.700 -0.120 0.000 0.740 85 E HN 0.602 nan 8.360 nan 0.000 0.454 86 D N 0.005 120.435 120.400 0.050 0.000 2.269 86 D HA -0.073 4.565 4.640 -0.004 0.000 0.208 86 D C 1.361 177.680 176.300 0.031 0.000 0.963 86 D CA 0.824 54.859 54.000 0.057 0.000 0.864 86 D CB 0.025 40.844 40.800 0.032 0.000 0.936 86 D HN 0.182 nan 8.370 nan 0.000 0.505 87 K N 0.039 120.433 120.400 -0.009 0.000 2.243 87 K HA 0.006 4.324 4.320 -0.004 0.000 0.201 87 K C 1.907 178.452 176.600 -0.092 0.000 1.051 87 K CA 0.573 56.832 56.287 -0.047 0.000 0.970 87 K CB 0.633 33.092 32.500 -0.067 0.000 0.755 87 K HN 0.122 nan 8.250 nan 0.000 0.465 88 V N -3.147 116.698 119.914 -0.116 0.000 3.621 88 V HA 0.081 4.198 4.120 -0.004 0.000 0.263 88 V C 1.698 177.776 176.094 -0.027 0.000 1.272 88 V CA 0.374 62.538 62.300 -0.226 0.000 1.080 88 V CB 0.256 31.674 31.823 -0.674 0.000 0.816 88 V HN -0.019 nan 8.190 nan 0.000 0.451 89 T N 1.750 116.417 114.554 0.189 0.000 2.674 89 T HA -0.143 4.205 4.350 -0.004 0.000 0.265 89 T C 1.959 176.861 174.700 0.337 0.000 1.039 89 T CA 2.283 64.617 62.100 0.389 0.000 1.150 89 T CB -0.246 68.861 68.868 0.400 0.000 0.864 89 T HN 0.371 nan 8.240 nan 0.000 0.427 90 V N 2.745 122.784 119.914 0.209 0.000 2.261 90 V HA -0.109 4.009 4.120 -0.004 0.000 0.246 90 V C -0.408 175.764 176.094 0.130 0.000 1.047 90 V CA 1.705 64.109 62.300 0.173 0.000 1.015 90 V CB -1.654 30.220 31.823 0.085 0.000 0.642 90 V HN 0.401 nan 8.190 nan 0.000 0.446 91 P HA -0.132 nan 4.420 nan 0.000 0.219 91 P C 1.825 179.088 177.300 -0.062 0.000 1.146 91 P CA 1.434 64.528 63.100 -0.010 0.000 0.808 91 P CB 0.001 31.662 31.700 -0.064 0.000 0.779 92 L N -2.419 118.700 121.223 -0.174 0.000 2.044 92 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 92 L C 2.620 179.345 176.870 -0.243 0.000 1.075 92 L CA 1.143 55.713 54.840 -0.451 0.000 0.747 92 L CB -0.931 40.428 42.059 -1.167 0.000 0.903 92 L HN -0.161 nan 8.230 nan 0.000 0.435 93 F N 0.732 120.736 119.950 0.090 0.000 2.095 93 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 93 F C 2.734 178.702 175.800 0.281 0.000 1.104 93 F CA 1.361 59.557 58.000 0.327 0.000 1.232 93 F CB -0.378 38.803 39.000 0.302 0.000 0.987 93 F HN 0.071 nan 8.300 nan 0.000 0.475 94 E N -0.205 120.230 120.200 0.392 0.000 2.051 94 E HA -0.141 4.207 4.350 -0.004 0.000 0.192 94 E C 2.631 179.324 176.600 0.156 0.000 0.991 94 E CA 1.222 57.790 56.400 0.280 0.000 0.799 94 E CB -1.156 28.655 29.700 0.185 0.000 0.748 94 E HN 0.437 nan 8.360 nan 0.000 0.449 95 G N 1.069 109.915 108.800 0.077 0.000 2.418 95 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.217 95 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.217 95 G C 1.846 176.759 174.900 0.021 0.000 1.158 95 G CA 0.989 46.101 45.100 0.019 0.000 0.771 95 G HN 0.179 nan 8.290 nan 0.000 0.545 96 V N -0.042 119.881 119.914 0.015 0.000 2.346 96 V HA -0.112 4.006 4.120 -0.004 0.000 0.244 96 V C 2.692 178.847 176.094 0.102 0.000 1.037 96 V CA 2.049 64.349 62.300 0.001 0.000 1.029 96 V CB -0.254 31.482 31.823 -0.146 0.000 0.663 96 V HN 0.395 nan 8.190 nan 0.000 0.454 97 Q N -1.474 118.419 119.800 0.155 0.000 2.396 97 Q HA 0.070 4.407 4.340 -0.004 0.000 0.220 97 Q C 1.953 177.982 176.000 0.048 0.000 0.900 97 Q CA 0.326 56.203 55.803 0.124 0.000 0.925 97 Q CB 0.389 29.208 28.738 0.135 0.000 1.065 97 Q HN 0.414 nan 8.270 nan 0.000 0.535 98 K N 0.015 120.460 120.400 0.075 0.000 2.218 98 K HA 0.058 4.376 4.320 -0.004 0.000 0.214 98 K C 2.185 178.813 176.600 0.047 0.000 1.033 98 K CA 1.686 57.998 56.287 0.043 0.000 0.949 98 K CB -0.708 31.844 32.500 0.086 0.000 0.993 98 K HN 0.173 nan 8.250 nan 0.000 0.464 99 T N -0.269 114.321 114.554 0.060 0.000 3.055 99 T HA -0.034 4.314 4.350 -0.004 0.000 0.265 99 T C 0.492 175.215 174.700 0.039 0.000 1.111 99 T CA 0.258 62.384 62.100 0.043 0.000 1.118 99 T CB -0.170 68.722 68.868 0.040 0.000 0.909 99 T HN 0.284 nan 8.240 nan 0.000 0.501 100 Q N 1.040 120.869 119.800 0.049 0.000 2.451 100 Q HA -0.172 4.166 4.340 -0.004 0.000 0.305 100 Q C 0.640 176.663 176.000 0.037 0.000 1.345 100 Q CA 0.867 56.700 55.803 0.051 0.000 0.854 100 Q CB -2.411 26.360 28.738 0.055 0.000 1.162 100 Q HN 0.897 nan 8.270 nan 0.000 0.440 101 T N -3.571 110.998 114.554 0.025 0.000 3.060 101 T HA 0.316 4.664 4.350 -0.004 0.000 0.249 101 T C 0.697 175.398 174.700 0.002 0.000 1.079 101 T CA -0.130 61.977 62.100 0.012 0.000 1.013 101 T CB 0.344 69.215 68.868 0.004 0.000 0.975 101 T HN 0.323 nan 8.240 nan 0.000 0.518 102 I N 2.529 123.099 120.570 0.001 0.000 2.291 102 I HA 0.400 4.567 4.170 -0.004 0.000 0.290 102 I C 0.989 177.120 176.117 0.023 0.000 1.050 102 I CA -0.709 60.583 61.300 -0.014 0.000 1.245 102 I CB 0.984 38.948 38.000 -0.060 0.000 1.405 102 I HN 0.013 nan 8.210 nan 0.000 0.478 103 R N 3.433 123.950 120.500 0.028 0.000 2.487 103 R HA 0.247 4.585 4.340 -0.004 0.000 0.272 103 R C 0.072 176.409 176.300 0.061 0.000 0.928 103 R CA 0.113 56.248 56.100 0.059 0.000 1.077 103 R CB 0.864 31.190 30.300 0.043 0.000 1.265 103 R HN 0.709 nan 8.270 nan 0.000 0.537 104 S N -2.040 113.680 115.700 0.033 0.000 2.636 104 S HA 0.467 4.934 4.470 -0.004 0.000 0.268 104 S C 0.560 175.155 174.600 -0.007 0.000 1.159 104 S CA -0.250 57.965 58.200 0.027 0.000 0.815 104 S CB 1.286 64.491 63.200 0.008 0.000 1.130 104 S HN -0.042 nan 8.310 nan 0.000 0.471 105 A N 1.662 124.471 122.820 -0.019 0.000 1.940 105 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 105 A C 2.318 179.800 177.584 -0.169 0.000 1.176 105 A CA 2.616 54.600 52.037 -0.088 0.000 0.631 105 A CB -1.688 17.230 19.000 -0.137 0.000 0.814 105 A HN 1.695 nan 8.150 nan 0.000 0.446 106 S N 0.088 115.701 115.700 -0.145 0.000 2.402 106 S HA -0.164 4.304 4.470 -0.004 0.000 0.229 106 S C 1.318 175.833 174.600 -0.141 0.000 1.021 106 S CA 1.301 59.405 58.200 -0.161 0.000 0.974 106 S CB -0.435 62.693 63.200 -0.120 0.000 0.800 106 S HN 0.559 nan 8.310 nan 0.000 0.484 107 D N 1.885 122.226 120.400 -0.097 0.000 2.149 107 D HA 0.079 4.717 4.640 -0.004 0.000 0.201 107 D C 1.924 178.171 176.300 -0.089 0.000 0.972 107 D CA 0.877 54.829 54.000 -0.079 0.000 0.835 107 D CB -0.343 40.429 40.800 -0.048 0.000 0.966 107 D HN 0.453 nan 8.370 nan 0.000 0.476 108 I N 0.821 121.339 120.570 -0.087 0.000 2.179 108 I HA -0.255 3.913 4.170 -0.004 0.000 0.242 108 I C 2.664 178.722 176.117 -0.098 0.000 1.088 108 I CA 0.928 62.204 61.300 -0.040 0.000 1.357 108 I CB -0.219 37.790 38.000 0.016 0.000 1.051 108 I HN -0.094 nan 8.210 nan 0.000 0.409 109 R N 0.987 121.274 120.500 -0.356 0.000 2.091 109 R HA -0.265 4.072 4.340 -0.004 0.000 0.238 109 R C 1.944 178.002 176.300 -0.403 0.000 1.136 109 R CA 2.375 58.017 56.100 -0.763 0.000 0.959 109 R CB -0.310 29.605 30.300 -0.641 0.000 0.856 109 R HN 0.310 nan 8.270 nan 0.000 0.437 110 D N -0.780 119.490 120.400 -0.217 0.000 2.178 110 D HA -0.117 4.520 4.640 -0.004 0.000 0.201 110 D C 1.765 178.016 176.300 -0.082 0.000 0.980 110 D CA 1.007 54.930 54.000 -0.129 0.000 0.842 110 D CB 0.225 40.968 40.800 -0.095 0.000 0.948 110 D HN 0.086 nan 8.370 nan 0.000 0.472 111 V N -0.101 119.778 119.914 -0.058 0.000 2.343 111 V HA -0.209 3.908 4.120 -0.004 0.000 0.247 111 V C 1.967 178.022 176.094 -0.066 0.000 1.051 111 V CA 1.335 63.600 62.300 -0.058 0.000 1.036 111 V CB -0.617 31.161 31.823 -0.076 0.000 0.654 111 V HN 0.216 nan 8.190 nan 0.000 0.451 112 F N -0.178 119.656 119.950 -0.193 0.000 2.134 112 F HA -0.137 4.388 4.527 -0.004 0.000 0.299 112 F C 2.173 177.906 175.800 -0.112 0.000 1.097 112 F CA 1.634 59.551 58.000 -0.138 0.000 1.264 112 F CB -0.565 38.309 39.000 -0.209 0.000 1.001 112 F HN 0.063 nan 8.300 nan 0.000 0.479 113 I N 0.008 120.592 120.570 0.024 0.000 2.208 113 I HA -0.339 3.829 4.170 -0.004 0.000 0.245 113 I C 1.845 177.957 176.117 -0.008 0.000 1.097 113 I CA 1.284 62.582 61.300 -0.004 0.000 1.363 113 I CB -0.496 37.473 38.000 -0.051 0.000 1.051 113 I HN 0.129 nan 8.210 nan 0.000 0.413 114 N N 0.960 119.644 118.700 -0.027 0.000 2.396 114 N HA -0.037 4.701 4.740 -0.004 0.000 0.180 114 N C 1.586 177.076 175.510 -0.033 0.000 1.028 114 N CA 1.180 54.212 53.050 -0.030 0.000 0.893 114 N CB -0.180 38.285 38.487 -0.037 0.000 0.967 114 N HN 0.325 nan 8.380 nan 0.000 0.440 115 A N -0.374 122.417 122.820 -0.048 0.000 2.251 115 A HA 0.445 4.763 4.320 -0.004 0.000 0.209 115 A C 1.464 179.033 177.584 -0.024 0.000 1.187 115 A CA 0.803 52.803 52.037 -0.060 0.000 0.823 115 A CB -0.142 18.774 19.000 -0.140 0.000 0.846 115 A HN 0.294 nan 8.150 nan 0.000 0.486 116 G N -1.459 107.342 108.800 0.002 0.000 2.184 116 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.206 116 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.206 116 G C -0.153 174.778 174.900 0.053 0.000 0.995 116 G CA -0.028 45.085 45.100 0.021 0.000 0.651 116 G HN 0.326 nan 8.290 nan 0.000 0.511 117 I N 2.297 122.922 120.570 0.092 0.000 2.291 117 I HA 0.341 4.508 4.170 -0.004 0.000 0.290 117 I C 0.785 176.981 176.117 0.130 0.000 1.050 117 I CA -0.560 60.833 61.300 0.155 0.000 1.245 117 I CB 1.176 39.366 38.000 0.317 0.000 1.405 117 I HN 0.021 nan 8.210 nan 0.000 0.478 118 K N 3.606 124.062 120.400 0.093 0.000 2.469 118 K HA 0.073 4.390 4.320 -0.004 0.000 0.274 118 K C 1.455 178.107 176.600 0.086 0.000 0.983 118 K CA 0.471 56.798 56.287 0.066 0.000 0.974 118 K CB 0.524 33.053 32.500 0.048 0.000 0.913 118 K HN 0.829 nan 8.250 nan 0.000 0.493 119 G N 1.990 110.819 108.800 0.047 0.000 2.505 119 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.220 119 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.220 119 G C 1.595 176.544 174.900 0.082 0.000 1.145 119 G CA 1.490 46.617 45.100 0.045 0.000 0.761 119 G HN 0.796 nan 8.290 nan 0.000 0.571 120 E N 0.871 121.105 120.200 0.056 0.000 2.072 120 E HA -0.101 4.247 4.350 -0.004 0.000 0.191 120 E C 2.135 178.770 176.600 0.059 0.000 0.985 120 E CA 1.674 58.102 56.400 0.046 0.000 0.801 120 E CB -0.621 29.096 29.700 0.029 0.000 0.750 120 E HN 0.716 nan 8.360 nan 0.000 0.452 121 E N -1.309 118.936 120.200 0.076 0.000 2.072 121 E HA -0.066 4.281 4.350 -0.004 0.000 0.191 121 E C 2.017 178.672 176.600 0.091 0.000 0.985 121 E CA 1.059 57.504 56.400 0.075 0.000 0.801 121 E CB -0.275 29.476 29.700 0.085 0.000 0.750 121 E HN 0.696 nan 8.360 nan 0.000 0.452 122 Y N 2.150 122.453 120.300 0.004 0.000 2.145 122 Y HA -0.243 4.306 4.550 -0.003 0.000 0.286 122 Y C 1.717 177.609 175.900 -0.014 0.000 1.145 122 Y CA 1.819 59.900 58.100 -0.033 0.000 1.148 122 Y CB 0.026 38.436 38.460 -0.083 0.000 0.981 122 Y HN -0.033 nan 8.280 nan 0.000 0.507 123 D N 0.124 120.582 120.400 0.096 0.000 2.117 123 D HA -0.177 4.461 4.640 -0.004 0.000 0.197 123 D C 2.296 178.600 176.300 0.007 0.000 0.987 123 D CA 1.404 55.422 54.000 0.029 0.000 0.829 123 D CB -0.694 40.127 40.800 0.036 0.000 0.961 123 D HN 0.484 nan 8.370 nan 0.000 0.460 124 A N 1.379 124.197 122.820 -0.002 0.000 1.865 124 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 124 A C 2.370 179.924 177.584 -0.050 0.000 1.191 124 A CA 2.698 54.724 52.037 -0.017 0.000 0.623 124 A CB -0.976 18.020 19.000 -0.005 0.000 0.826 124 A HN 0.245 nan 8.150 nan 0.000 0.444 125 A N -1.320 121.452 122.820 -0.079 0.000 1.865 125 A HA -0.241 4.077 4.320 -0.004 0.000 0.217 125 A C 2.130 179.611 177.584 -0.171 0.000 1.191 125 A CA 1.608 53.568 52.037 -0.128 0.000 0.623 125 A CB -1.136 17.773 19.000 -0.152 0.000 0.826 125 A HN 0.871 nan 8.150 nan 0.000 0.444 126 W N 1.124 122.161 121.300 -0.438 0.000 2.305 126 W HA -0.191 4.469 4.660 -0.001 0.000 0.308 126 W C 0.970 177.337 176.519 -0.255 0.000 1.226 126 W CA 2.099 59.195 57.345 -0.415 0.000 1.253 126 W CB -0.300 28.873 29.460 -0.478 0.000 1.146 126 W HN 0.404 nan 8.180 nan 0.000 0.507 127 N N 0.700 119.384 118.700 -0.026 0.000 2.336 127 N HA -0.061 4.677 4.740 -0.004 0.000 0.189 127 N C 0.524 175.897 175.510 -0.228 0.000 1.113 127 N CA 0.739 53.725 53.050 -0.106 0.000 0.858 127 N CB 0.109 38.583 38.487 -0.021 0.000 0.970 127 N HN -0.027 nan 8.380 nan 0.000 0.471 128 S N -0.457 115.123 115.700 -0.200 0.000 2.585 128 S HA 0.198 4.666 4.470 -0.004 0.000 0.273 128 S C 1.214 175.699 174.600 -0.193 0.000 1.339 128 S CA -0.584 57.510 58.200 -0.176 0.000 1.028 128 S CB 0.425 63.575 63.200 -0.085 0.000 0.906 128 S HN 0.069 nan 8.310 nan 0.000 0.528 129 F N 1.326 121.233 119.950 -0.070 0.000 2.171 129 F HA -0.096 4.430 4.527 -0.002 0.000 0.300 129 F C 2.534 178.286 175.800 -0.079 0.000 1.090 129 F CA 1.151 59.110 58.000 -0.069 0.000 1.293 129 F CB -0.427 38.544 39.000 -0.049 0.000 1.013 129 F HN 0.439 nan 8.300 nan 0.000 0.486 130 V N -0.668 119.312 119.914 0.109 0.000 2.332 130 V HA -0.280 3.838 4.120 -0.004 0.000 0.248 130 V C 2.204 178.279 176.094 -0.033 0.000 1.055 130 V CA 1.538 63.856 62.300 0.029 0.000 1.038 130 V CB -0.576 31.253 31.823 0.010 0.000 0.651 130 V HN 0.163 nan 8.190 nan 0.000 0.450 131 V N 0.103 119.965 119.914 -0.086 0.000 2.358 131 V HA -0.238 3.880 4.120 -0.004 0.000 0.246 131 V C 2.917 178.909 176.094 -0.170 0.000 1.047 131 V CA 2.432 64.636 62.300 -0.160 0.000 1.035 131 V CB -0.985 30.687 31.823 -0.252 0.000 0.658 131 V HN 0.686 nan 8.190 nan 0.000 0.452 132 K N -0.468 119.844 120.400 -0.146 0.000 2.063 132 K HA -0.243 4.075 4.320 -0.004 0.000 0.208 132 K C 2.415 178.980 176.600 -0.058 0.000 1.048 132 K CA 2.054 58.272 56.287 -0.115 0.000 0.928 132 K CB -1.256 31.203 32.500 -0.068 0.000 0.713 132 K HN 0.481 nan 8.250 nan 0.000 0.442 133 S N 0.167 115.856 115.700 -0.018 0.000 2.356 133 S HA -0.068 4.400 4.470 -0.004 0.000 0.223 133 S C 2.106 176.673 174.600 -0.055 0.000 1.032 133 S CA 1.362 59.551 58.200 -0.019 0.000 1.005 133 S CB -0.312 62.889 63.200 0.001 0.000 0.867 133 S HN 0.498 nan 8.310 nan 0.000 0.449 134 L N 0.973 122.153 121.223 -0.072 0.000 2.131 134 L HA -0.048 4.290 4.340 -0.004 0.000 0.210 134 L C 2.451 179.241 176.870 -0.133 0.000 1.092 134 L CA 0.716 55.496 54.840 -0.100 0.000 0.759 134 L CB -0.465 41.544 42.059 -0.084 0.000 0.903 134 L HN 0.230 nan 8.230 nan 0.000 0.435 135 V N -0.008 119.834 119.914 -0.120 0.000 2.261 135 V HA -0.295 3.822 4.120 -0.004 0.000 0.246 135 V C 2.742 178.782 176.094 -0.090 0.000 1.047 135 V CA 1.888 64.123 62.300 -0.109 0.000 1.015 135 V CB -0.855 30.886 31.823 -0.136 0.000 0.642 135 V HN 0.487 nan 8.190 nan 0.000 0.446 136 A N -0.894 121.880 122.820 -0.076 0.000 1.933 136 A HA -0.320 3.998 4.320 -0.004 0.000 0.218 136 A C 2.243 179.790 177.584 -0.062 0.000 1.175 136 A CA 2.189 54.195 52.037 -0.051 0.000 0.628 136 A CB -0.582 18.398 19.000 -0.032 0.000 0.814 136 A HN 0.622 nan 8.150 nan 0.000 0.444 137 Q N -0.590 119.150 119.800 -0.101 0.000 2.061 137 Q HA -0.280 4.058 4.340 -0.004 0.000 0.204 137 Q C 2.249 178.097 176.000 -0.255 0.000 0.984 137 Q CA 2.048 57.769 55.803 -0.137 0.000 0.846 137 Q CB -0.191 28.454 28.738 -0.155 0.000 0.902 137 Q HN 0.802 nan 8.270 nan 0.000 0.421 138 Q N -0.043 119.518 119.800 -0.398 0.000 2.084 138 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 138 Q C 1.976 177.982 176.000 0.009 0.000 0.978 138 Q CA 1.708 57.276 55.803 -0.392 0.000 0.844 138 Q CB 0.000 28.592 28.738 -0.243 0.000 0.898 138 Q HN 0.474 nan 8.270 nan 0.000 0.426 139 E N 0.768 120.968 120.200 0.001 0.000 2.051 139 E HA -0.190 4.157 4.350 -0.004 0.000 0.192 139 E C 1.948 178.585 176.600 0.062 0.000 0.991 139 E CA 0.886 57.316 56.400 0.050 0.000 0.799 139 E CB -0.022 29.691 29.700 0.022 0.000 0.748 139 E HN 0.167 nan 8.360 nan 0.000 0.449 140 K N 0.764 121.188 120.400 0.040 0.000 2.032 140 K HA -0.186 4.132 4.320 -0.004 0.000 0.209 140 K C 2.179 178.834 176.600 0.091 0.000 1.048 140 K CA 1.281 57.596 56.287 0.048 0.000 0.927 140 K CB -0.152 32.367 32.500 0.033 0.000 0.712 140 K HN 0.094 nan 8.250 nan 0.000 0.441 141 A N 1.009 123.936 122.820 0.178 0.000 1.908 141 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 141 A C 2.320 180.078 177.584 0.289 0.000 1.181 141 A CA 2.098 54.330 52.037 0.324 0.000 0.627 141 A CB -0.842 18.515 19.000 0.595 0.000 0.818 141 A HN 0.516 nan 8.150 nan 0.000 0.445 142 A N -0.311 122.641 122.820 0.221 0.000 1.898 142 A HA 0.195 4.513 4.320 -0.004 0.000 0.216 142 A C 2.511 180.014 177.584 -0.135 0.000 1.181 142 A CA 2.037 53.965 52.037 -0.181 0.000 0.620 142 A CB -1.009 17.956 19.000 -0.059 0.000 0.819 142 A HN 1.081 nan 8.150 nan 0.000 0.442 143 A N -0.036 122.764 122.820 -0.033 0.000 1.933 143 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 143 A C 1.718 179.266 177.584 -0.060 0.000 1.175 143 A CA 1.835 53.847 52.037 -0.043 0.000 0.628 143 A CB -0.558 18.436 19.000 -0.011 0.000 0.814 143 A HN 0.441 nan 8.150 nan 0.000 0.444 144 D N -0.417 119.957 120.400 -0.045 0.000 2.218 144 D HA -0.098 4.540 4.640 -0.004 0.000 0.204 144 D C 1.753 177.987 176.300 -0.110 0.000 0.976 144 D CA 1.770 55.739 54.000 -0.052 0.000 0.853 144 D CB -0.133 40.656 40.800 -0.018 0.000 0.939 144 D HN 0.492 nan 8.370 nan 0.000 0.481 145 V N -2.353 117.442 119.914 -0.199 0.000 3.444 145 V HA 0.190 4.308 4.120 -0.004 0.000 0.308 145 V C 0.122 176.111 176.094 -0.176 0.000 1.371 145 V CA -0.306 61.815 62.300 -0.298 0.000 1.141 145 V CB -0.629 30.697 31.823 -0.828 0.000 1.037 145 V HN 0.049 nan 8.190 nan 0.000 0.433 146 Q N -0.164 119.556 119.800 -0.133 0.000 2.451 146 Q HA -0.217 4.121 4.340 -0.004 0.000 0.305 146 Q C -0.129 175.796 176.000 -0.124 0.000 1.345 146 Q CA 0.673 56.413 55.803 -0.104 0.000 0.854 146 Q CB -1.431 27.271 28.738 -0.059 0.000 1.162 146 Q HN 0.673 nan 8.270 nan 0.000 0.440 147 L N 0.441 121.553 121.223 -0.184 0.000 2.410 147 L HA 0.064 4.402 4.340 -0.004 0.000 0.273 147 L C 1.159 177.807 176.870 -0.370 0.000 1.144 147 L CA 0.855 55.580 54.840 -0.192 0.000 0.863 147 L CB 0.548 42.444 42.059 -0.272 0.000 1.140 147 L HN 0.196 nan 8.230 nan 0.000 0.463 148 R N 3.249 123.542 120.500 -0.344 0.000 2.469 148 R HA 0.414 4.752 4.340 -0.004 0.000 0.250 148 R C 0.214 176.232 176.300 -0.469 0.000 0.909 148 R CA 0.202 55.975 56.100 -0.545 0.000 1.050 148 R CB 0.969 31.104 30.300 -0.275 0.000 1.256 148 R HN 0.765 nan 8.270 nan 0.000 0.550 149 G N 0.616 109.366 108.800 -0.083 0.000 2.677 149 G HA2 0.490 4.448 3.960 -0.004 0.000 0.291 149 G HA3 0.490 4.448 3.960 -0.004 0.000 0.291 149 G C -1.239 173.840 174.900 0.299 0.000 1.435 149 G CA -0.453 44.764 45.100 0.194 0.000 0.826 149 G HN -0.024 nan 8.290 nan 0.000 0.491 150 V N -2.298 117.762 119.914 0.243 0.000 3.130 150 V HA 0.909 5.027 4.120 -0.004 0.000 0.310 150 V C -2.473 173.663 176.094 0.070 0.000 1.158 150 V CA -2.205 60.194 62.300 0.164 0.000 1.029 150 V CB 1.686 33.575 31.823 0.111 0.000 1.057 150 V HN 0.748 nan 8.190 nan 0.000 0.436 151 P HA 0.664 nan 4.420 nan 0.000 0.272 151 P C -0.614 176.756 177.300 0.116 0.000 1.230 151 P CA 0.008 63.090 63.100 -0.029 0.000 0.788 151 P CB 1.287 32.713 31.700 -0.455 0.000 0.949 152 A N 1.432 124.410 122.820 0.263 0.000 2.594 152 A HA 0.756 5.074 4.320 -0.004 0.000 0.295 152 A C -1.270 176.504 177.584 0.317 0.000 1.071 152 A CA -0.654 51.539 52.037 0.259 0.000 0.685 152 A CB 1.763 20.947 19.000 0.307 0.000 1.285 152 A HN 0.591 nan 8.150 nan 0.000 0.405 153 M N 1.337 120.975 119.600 0.064 0.000 2.378 153 M HA 0.730 5.208 4.480 -0.004 0.000 0.289 153 M C -2.278 173.904 176.300 -0.197 0.000 1.136 153 M CA -0.349 55.020 55.300 0.114 0.000 0.917 153 M CB 1.542 34.281 32.600 0.230 0.000 1.669 153 M HN 0.650 nan 8.290 nan 0.000 0.461 154 F N 3.018 123.083 119.950 0.191 0.000 2.540 154 F HA 0.669 5.196 4.527 -0.001 0.000 0.317 154 F C -0.581 175.275 175.800 0.094 0.000 1.104 154 F CA -0.836 57.260 58.000 0.160 0.000 0.913 154 F CB 2.093 41.212 39.000 0.200 0.000 1.170 154 F HN 0.144 nan 8.300 nan 0.000 0.450 155 V N 3.317 123.382 119.914 0.250 0.000 2.384 155 V HA 0.292 4.410 4.120 -0.004 0.000 0.287 155 V C 0.015 176.193 176.094 0.140 0.000 1.020 155 V CA -1.083 61.308 62.300 0.152 0.000 0.850 155 V CB 1.274 33.152 31.823 0.092 0.000 0.987 155 V HN 0.875 nan 8.190 nan 0.000 0.436 156 N N 3.840 122.590 118.700 0.083 0.000 2.693 156 N HA -0.225 4.513 4.740 -0.004 0.000 0.249 156 N C 1.232 176.748 175.510 0.009 0.000 1.119 156 N CA 1.376 54.449 53.050 0.038 0.000 0.717 156 N CB -0.908 37.598 38.487 0.031 0.000 1.071 156 N HN 1.527 nan 8.380 nan 0.000 0.555 157 G N -0.089 108.739 108.800 0.046 0.000 2.168 157 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.257 157 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.257 157 G C 0.738 175.616 174.900 -0.037 0.000 0.997 157 G CA 1.424 46.533 45.100 0.015 0.000 0.708 157 G HN 0.751 nan 8.290 nan 0.000 0.520 158 K N -2.172 118.166 120.400 -0.103 0.000 2.590 158 K HA 0.301 4.619 4.320 -0.004 0.000 0.218 158 K C -0.252 176.086 176.600 -0.436 0.000 1.536 158 K CA -0.311 55.773 56.287 -0.338 0.000 1.013 158 K CB 0.895 33.042 32.500 -0.589 0.000 1.265 158 K HN 0.266 nan 8.250 nan 0.000 0.603 159 Y N 2.421 122.819 120.300 0.162 0.000 2.376 159 Y HA 0.388 4.937 4.550 -0.002 0.000 0.340 159 Y C -0.613 175.383 175.900 0.160 0.000 0.965 159 Y CA -0.990 57.203 58.100 0.156 0.000 1.078 159 Y CB 2.082 40.531 38.460 -0.018 0.000 1.193 159 Y HN -0.002 nan 8.280 nan 0.000 0.452 160 Q N 3.657 123.623 119.800 0.277 0.000 2.307 160 Q HA 0.407 4.744 4.340 -0.004 0.000 0.262 160 Q C -1.048 174.956 176.000 0.008 0.000 0.961 160 Q CA -0.842 54.924 55.803 -0.062 0.000 0.882 160 Q CB 1.015 29.639 28.738 -0.191 0.000 1.264 160 Q HN 0.632 nan 8.270 nan 0.000 0.446 161 L N 3.513 124.678 121.223 -0.097 0.000 2.514 161 L HA -0.004 4.334 4.340 -0.004 0.000 0.280 161 L C 0.170 177.049 176.870 0.016 0.000 1.223 161 L CA 0.832 55.627 54.840 -0.076 0.000 0.864 161 L CB -0.044 41.864 42.059 -0.253 0.000 1.118 161 L HN 0.748 nan 8.230 nan 0.000 0.494 162 N N 4.619 123.357 118.700 0.064 0.000 2.841 162 N HA 0.274 5.012 4.740 -0.004 0.000 0.257 162 N C -1.710 173.909 175.510 0.181 0.000 1.396 162 N CA -1.496 51.621 53.050 0.112 0.000 0.823 162 N CB 0.961 39.494 38.487 0.076 0.000 1.162 162 N HN 0.216 nan 8.380 nan 0.000 0.503 163 P HA -0.152 nan 4.420 nan 0.000 0.223 163 P C 1.194 178.719 177.300 0.374 0.000 1.144 163 P CA 1.152 64.574 63.100 0.537 0.000 0.783 163 P CB 0.239 32.454 31.700 0.859 0.000 0.771 164 Q N 0.443 120.375 119.800 0.221 0.000 2.167 164 Q HA 0.016 4.354 4.340 -0.004 0.000 0.202 164 Q C 2.233 178.298 176.000 0.107 0.000 0.970 164 Q CA 1.714 57.593 55.803 0.128 0.000 0.855 164 Q CB -1.837 26.950 28.738 0.081 0.000 0.911 164 Q HN 0.401 nan 8.270 nan 0.000 0.438 165 G N -0.580 108.286 108.800 0.110 0.000 3.262 165 G HA2 0.444 4.401 3.960 -0.004 0.000 0.228 165 G HA3 0.444 4.401 3.960 -0.004 0.000 0.228 165 G C 0.401 175.358 174.900 0.095 0.000 1.197 165 G CA -0.181 44.964 45.100 0.074 0.000 0.819 165 G HN 0.465 nan 8.290 nan 0.000 0.531 166 M N -0.088 119.610 119.600 0.162 0.000 2.777 166 M HA 0.330 4.808 4.480 -0.004 0.000 0.307 166 M C -1.047 175.369 176.300 0.193 0.000 1.228 166 M CA -0.942 54.475 55.300 0.195 0.000 0.871 166 M CB 1.819 34.608 32.600 0.315 0.000 1.721 166 M HN -0.187 nan 8.290 nan 0.000 0.487 167 D N 1.656 122.164 120.400 0.179 0.000 2.336 167 D HA 0.132 4.770 4.640 -0.004 0.000 0.249 167 D C 0.783 177.206 176.300 0.204 0.000 1.213 167 D CA 0.308 54.393 54.000 0.142 0.000 0.870 167 D CB 0.841 41.697 40.800 0.093 0.000 1.076 167 D HN 0.699 nan 8.370 nan 0.000 0.483 168 T N -2.322 112.300 114.554 0.113 0.000 3.010 168 T HA -0.031 4.316 4.350 -0.004 0.000 0.257 168 T C 1.717 176.410 174.700 -0.012 0.000 1.020 168 T CA 0.078 62.187 62.100 0.016 0.000 0.938 168 T CB 0.105 68.904 68.868 -0.114 0.000 1.049 168 T HN 0.211 nan 8.240 nan 0.000 0.522 169 S N 1.965 117.677 115.700 0.020 0.000 2.356 169 S HA -0.052 4.415 4.470 -0.004 0.000 0.223 169 S C 1.004 175.618 174.600 0.022 0.000 1.032 169 S CA 0.400 58.606 58.200 0.011 0.000 1.005 169 S CB -0.732 62.477 63.200 0.014 0.000 0.867 169 S HN 0.607 nan 8.310 nan 0.000 0.449 170 N N 0.346 119.075 118.700 0.048 0.000 2.426 170 N HA 0.215 4.953 4.740 -0.004 0.000 0.275 170 N C 0.571 176.141 175.510 0.099 0.000 1.019 170 N CA -0.358 52.726 53.050 0.058 0.000 0.941 170 N CB 1.036 39.555 38.487 0.053 0.000 1.123 170 N HN 0.172 nan 8.380 nan 0.000 0.486 171 M N 1.736 121.390 119.600 0.089 0.000 2.288 171 M HA -0.066 4.412 4.480 -0.004 0.000 0.266 171 M C 0.697 177.091 176.300 0.157 0.000 1.072 171 M CA 0.945 56.328 55.300 0.139 0.000 1.132 171 M CB -0.519 32.132 32.600 0.085 0.000 1.386 171 M HN 0.529 nan 8.290 nan 0.000 0.432 172 D N 0.263 120.719 120.400 0.094 0.000 2.144 172 D HA -0.084 4.554 4.640 -0.004 0.000 0.200 172 D C 2.202 178.541 176.300 0.065 0.000 0.978 172 D CA 1.059 55.097 54.000 0.064 0.000 0.833 172 D CB -0.057 40.768 40.800 0.041 0.000 0.961 172 D HN 0.169 nan 8.370 nan 0.000 0.470 173 V N 1.087 121.053 119.914 0.087 0.000 2.379 173 V HA -0.191 3.926 4.120 -0.004 0.000 0.245 173 V C 2.143 178.307 176.094 0.117 0.000 1.044 173 V CA 0.993 63.342 62.300 0.082 0.000 1.036 173 V CB -0.565 31.305 31.823 0.079 0.000 0.664 173 V HN 0.054 nan 8.190 nan 0.000 0.453 174 F N 1.144 121.113 119.950 0.031 0.000 2.069 174 F HA -0.212 4.312 4.527 -0.004 0.000 0.298 174 F C 2.254 178.086 175.800 0.053 0.000 1.113 174 F CA 2.095 60.127 58.000 0.053 0.000 1.214 174 F CB -0.630 38.399 39.000 0.048 0.000 0.978 174 F HN -0.035 nan 8.300 nan 0.000 0.474 175 V N 1.316 121.137 119.914 -0.155 0.000 2.332 175 V HA -0.343 3.775 4.120 -0.004 0.000 0.248 175 V C 2.584 178.572 176.094 -0.176 0.000 1.055 175 V CA 2.289 64.420 62.300 -0.281 0.000 1.038 175 V CB -0.975 30.778 31.823 -0.117 0.000 0.651 175 V HN 0.551 nan 8.190 nan 0.000 0.450 176 Q N 0.169 119.922 119.800 -0.078 0.000 2.050 176 Q HA -0.267 4.071 4.340 -0.004 0.000 0.202 176 Q C 2.217 178.200 176.000 -0.028 0.000 0.980 176 Q CA 2.128 57.910 55.803 -0.037 0.000 0.840 176 Q CB -0.255 28.479 28.738 -0.007 0.000 0.898 176 Q HN 0.734 nan 8.270 nan 0.000 0.424 177 Q N -0.948 118.830 119.800 -0.036 0.000 2.119 177 Q HA -0.174 4.164 4.340 -0.004 0.000 0.201 177 Q C 1.942 177.924 176.000 -0.028 0.000 0.972 177 Q CA 1.431 57.232 55.803 -0.003 0.000 0.847 177 Q CB -0.217 28.534 28.738 0.020 0.000 0.903 177 Q HN 0.418 nan 8.270 nan 0.000 0.433 178 Y N 0.971 121.092 120.300 -0.299 0.000 2.114 178 Y HA -0.282 4.266 4.550 -0.004 0.000 0.284 178 Y C 2.336 178.129 175.900 -0.179 0.000 1.143 178 Y CA 1.623 59.531 58.100 -0.321 0.000 1.135 178 Y CB -0.374 37.704 38.460 -0.636 0.000 0.980 178 Y HN 0.102 nan 8.280 nan 0.000 0.499 179 A N -0.164 122.685 122.820 0.049 0.000 1.933 179 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 179 A C 1.894 179.467 177.584 -0.018 0.000 1.175 179 A CA 2.078 54.128 52.037 0.022 0.000 0.628 179 A CB -0.785 18.214 19.000 -0.001 0.000 0.814 179 A HN 0.528 nan 8.150 nan 0.000 0.444 180 D N -0.754 119.646 120.400 -0.001 0.000 2.178 180 D HA -0.062 4.575 4.640 -0.004 0.000 0.202 180 D C 1.954 178.222 176.300 -0.053 0.000 0.974 180 D CA 1.684 55.701 54.000 0.028 0.000 0.841 180 D CB -0.528 40.345 40.800 0.123 0.000 0.953 180 D HN 0.407 nan 8.370 nan 0.000 0.478 181 T N 0.385 114.890 114.554 -0.081 0.000 2.821 181 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 181 T C 2.258 176.810 174.700 -0.246 0.000 1.046 181 T CA 0.546 62.504 62.100 -0.237 0.000 1.139 181 T CB -0.155 68.649 68.868 -0.107 0.000 0.871 181 T HN -0.022 nan 8.240 nan 0.000 0.454 182 V N 1.735 121.531 119.914 -0.196 0.000 2.295 182 V HA -0.168 3.950 4.120 -0.004 0.000 0.246 182 V C 2.528 178.541 176.094 -0.136 0.000 1.049 182 V CA 1.631 63.838 62.300 -0.155 0.000 1.024 182 V CB -0.565 31.205 31.823 -0.089 0.000 0.648 182 V HN 0.442 nan 8.190 nan 0.000 0.447 183 K N -0.518 119.820 120.400 -0.105 0.000 2.044 183 K HA -0.282 4.035 4.320 -0.004 0.000 0.210 183 K C 2.293 178.813 176.600 -0.133 0.000 1.049 183 K CA 2.339 58.572 56.287 -0.089 0.000 0.927 183 K CB -0.424 32.048 32.500 -0.045 0.000 0.713 183 K HN 0.549 nan 8.250 nan 0.000 0.443 184 Y N 1.437 121.535 120.300 -0.335 0.000 2.145 184 Y HA -0.187 4.361 4.550 -0.003 0.000 0.286 184 Y C 1.765 177.421 175.900 -0.406 0.000 1.145 184 Y CA 1.692 59.530 58.100 -0.437 0.000 1.148 184 Y CB -0.275 37.649 38.460 -0.893 0.000 0.981 184 Y HN 0.017 nan 8.280 nan 0.000 0.507 185 L N -0.726 120.178 121.223 -0.530 0.000 2.141 185 L HA -0.189 4.149 4.340 -0.004 0.000 0.209 185 L C 2.529 179.186 176.870 -0.356 0.000 1.094 185 L CA 1.305 55.789 54.840 -0.593 0.000 0.763 185 L CB -0.665 41.112 42.059 -0.470 0.000 0.908 185 L HN 0.136 nan 8.230 nan 0.000 0.437 186 S N -0.855 114.699 115.700 -0.243 0.000 2.368 186 S HA -0.083 4.385 4.470 -0.004 0.000 0.224 186 S C 0.892 175.396 174.600 -0.161 0.000 1.029 186 S CA 0.794 58.905 58.200 -0.148 0.000 0.988 186 S CB -0.122 63.017 63.200 -0.102 0.000 0.838 186 S HN 0.429 nan 8.310 nan 0.000 0.462 187 E N 0.000 120.074 120.200 -0.209 0.000 2.725 187 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 187 E CA 0.000 56.288 56.400 -0.186 0.000 0.976 187 E CB 0.000 29.600 29.700 -0.166 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440